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 2p1g_1_A DATA FIRST_RESID 26 DATA SEQUENCE VLSNGLGFVD TPYKAGTLEV DDTEDLIINC DEVDCTTFVE YALAMALCPQ DATA SEQUENCE QXXEMQEGDF ARNLQRIRYR DGKIDGYTSR LHYISDWINN AVRQGLLEDV DATA SEQUENCE TAAYSPFKQK LSLSYMSTHP ELYKSLKNSP ENVAQMAKYE KALSGKEVHY DATA SEQUENCE LPKDKLEPDG LPWIKNGDII ALTTNTPGLD VSHMGIAIYI KGQLHLLHAS DATA SEQUENCE SKEGKVVVGK TALSQMLKDR KSLTGIRVLR M 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.139 176.094 0.076 0.000 1.182 26 V CA 0.000 62.334 62.300 0.056 0.000 1.235 26 V CB 0.000 31.863 31.823 0.066 0.000 1.184 27 L N 3.365 124.638 121.223 0.083 0.000 2.012 27 L HA -0.053 4.285 4.340 -0.002 0.000 0.210 27 L C 2.561 179.505 176.870 0.124 0.000 1.073 27 L CA 3.229 58.133 54.840 0.106 0.000 0.748 27 L CB -0.504 41.613 42.059 0.097 0.000 0.891 27 L HN 1.047 nan 8.230 nan 0.000 0.431 28 S N -1.159 114.603 115.700 0.103 0.000 2.368 28 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 28 S C 1.879 176.557 174.600 0.129 0.000 1.030 28 S CA 1.321 59.580 58.200 0.099 0.000 0.999 28 S CB -0.818 62.426 63.200 0.072 0.000 0.844 28 S HN 0.549 nan 8.310 nan 0.000 0.459 29 N N 2.137 120.925 118.700 0.147 0.000 2.142 29 N HA -0.018 4.721 4.740 -0.002 0.000 0.186 29 N C 2.017 177.750 175.510 0.371 0.000 1.023 29 N CA 1.347 54.524 53.050 0.211 0.000 0.852 29 N CB -1.041 37.566 38.487 0.200 0.000 0.998 29 N HN 0.625 nan 8.380 nan 0.000 0.424 30 G N 1.684 110.678 108.800 0.323 0.000 2.440 30 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.218 30 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.218 30 G C 1.690 176.938 174.900 0.580 0.000 1.154 30 G CA 0.328 45.719 45.100 0.486 0.000 0.767 30 G HN 0.217 nan 8.290 nan 0.000 0.552 31 L N 0.878 122.301 121.223 0.332 0.000 2.201 31 L HA 0.038 4.377 4.340 -0.002 0.000 0.212 31 L C 3.007 179.988 176.870 0.185 0.000 1.105 31 L CA 0.617 55.594 54.840 0.228 0.000 0.775 31 L CB -0.369 41.775 42.059 0.142 0.000 0.913 31 L HN 0.326 nan 8.230 nan 0.000 0.440 32 G N -0.887 108.021 108.800 0.181 0.000 2.535 32 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.218 32 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.218 32 G C 1.154 176.009 174.900 -0.075 0.000 1.122 32 G CA 0.199 45.309 45.100 0.017 0.000 0.769 32 G HN 0.308 nan 8.290 nan 0.000 0.549 33 F N 0.273 120.285 119.950 0.102 0.000 2.727 33 F HA 0.276 4.803 4.527 -0.000 0.000 0.302 33 F C 1.175 176.931 175.800 -0.074 0.000 1.097 33 F CA -0.575 57.450 58.000 0.042 0.000 1.330 33 F CB 0.444 39.519 39.000 0.125 0.000 1.084 33 F HN -0.226 nan 8.300 nan 0.000 0.578 34 V N 2.207 122.177 119.914 0.093 0.000 2.617 34 V HA -0.108 4.011 4.120 -0.002 0.000 0.304 34 V C 0.453 176.540 176.094 -0.011 0.000 1.040 34 V CA 0.788 63.093 62.300 0.009 0.000 1.149 34 V CB 0.207 32.040 31.823 0.018 0.000 0.914 34 V HN 0.486 nan 8.190 nan 0.000 0.487 35 D N 1.404 121.783 120.400 -0.034 0.000 2.876 35 D HA -0.138 4.501 4.640 -0.002 0.000 0.196 35 D C 0.665 176.959 176.300 -0.010 0.000 1.014 35 D CA 1.362 55.346 54.000 -0.026 0.000 1.012 35 D CB -1.251 39.536 40.800 -0.020 0.000 1.080 35 D HN 0.682 nan 8.370 nan 0.000 0.438 36 T N 2.790 117.349 114.554 0.008 0.000 2.867 36 T HA 0.279 4.627 4.350 -0.002 0.000 0.297 36 T C -2.296 172.425 174.700 0.035 0.000 0.989 36 T CA -0.437 61.690 62.100 0.045 0.000 1.159 36 T CB 1.174 70.135 68.868 0.154 0.000 0.928 36 T HN -0.046 nan 8.240 nan 0.000 0.538 37 P HA 0.071 nan 4.420 nan 0.000 0.268 37 P C -0.831 176.521 177.300 0.086 0.000 1.205 37 P CA -0.327 62.808 63.100 0.059 0.000 0.771 37 P CB 0.268 31.998 31.700 0.049 0.000 0.858 38 Y N 3.209 123.498 120.300 -0.018 0.000 2.319 38 Y HA 0.361 4.910 4.550 -0.002 0.000 0.328 38 Y C 0.365 176.271 175.900 0.010 0.000 1.133 38 Y CA 0.116 58.210 58.100 -0.010 0.000 1.265 38 Y CB 0.783 39.224 38.460 -0.033 0.000 1.218 38 Y HN 0.218 nan 8.280 nan 0.000 0.508 39 K N 4.567 124.790 120.400 -0.296 0.000 2.565 39 K HA 0.698 5.016 4.320 -0.002 0.000 0.251 39 K C -1.751 174.685 176.600 -0.273 0.000 0.956 39 K CA -0.449 55.772 56.287 -0.110 0.000 0.809 39 K CB 1.322 33.807 32.500 -0.024 0.000 1.267 39 K HN 0.699 nan 8.250 nan 0.000 0.438 40 A N 2.031 124.812 122.820 -0.066 0.000 2.322 40 A HA 0.607 4.926 4.320 -0.002 0.000 0.269 40 A C 1.036 178.620 177.584 -0.001 0.000 1.094 40 A CA 0.334 52.351 52.037 -0.033 0.000 0.807 40 A CB 0.087 19.155 19.000 0.112 0.000 1.047 40 A HN 1.552 nan 8.150 nan 0.000 0.487 41 G N 0.589 109.398 108.800 0.015 0.000 2.143 41 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.248 41 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.248 41 G C 0.897 175.829 174.900 0.054 0.000 0.991 41 G CA 1.425 46.555 45.100 0.050 0.000 0.689 41 G HN 1.968 nan 8.290 nan 0.000 0.522 42 T N -1.355 113.221 114.554 0.037 0.000 2.929 42 T HA 0.070 4.419 4.350 -0.002 0.000 0.271 42 T C 2.171 176.927 174.700 0.093 0.000 1.085 42 T CA 1.411 63.548 62.100 0.061 0.000 1.125 42 T CB -0.134 68.775 68.868 0.068 0.000 0.874 42 T HN 0.480 nan 8.240 nan 0.000 0.494 43 L N 0.309 121.592 121.223 0.100 0.000 2.592 43 L HA 0.262 4.601 4.340 -0.002 0.000 0.227 43 L C 1.685 178.651 176.870 0.161 0.000 1.127 43 L CA 0.238 55.156 54.840 0.130 0.000 0.884 43 L CB -0.146 41.978 42.059 0.110 0.000 1.065 43 L HN 0.186 nan 8.230 nan 0.000 0.457 44 E N 0.074 120.358 120.200 0.141 0.000 2.501 44 E HA 0.004 4.353 4.350 -0.002 0.000 0.201 44 E C 1.911 178.569 176.600 0.097 0.000 1.016 44 E CA 0.339 56.823 56.400 0.140 0.000 0.920 44 E CB 0.321 30.097 29.700 0.127 0.000 1.023 44 E HN 0.362 nan 8.360 nan 0.000 0.474 45 V N -1.794 118.174 119.914 0.091 0.000 3.041 45 V HA 0.013 4.131 4.120 -0.002 0.000 0.260 45 V C 0.443 176.575 176.094 0.064 0.000 1.105 45 V CA 0.727 63.068 62.300 0.069 0.000 1.125 45 V CB -0.128 31.733 31.823 0.065 0.000 0.730 45 V HN -0.134 nan 8.190 nan 0.000 0.479 46 D N 0.449 120.895 120.400 0.078 0.000 2.272 46 D HA 0.294 4.932 4.640 -0.002 0.000 0.247 46 D C 0.304 176.645 176.300 0.067 0.000 0.990 46 D CA -0.408 53.633 54.000 0.070 0.000 0.931 46 D CB 1.782 42.627 40.800 0.076 0.000 1.195 46 D HN 0.052 nan 8.370 nan 0.000 0.477 47 D N -0.471 119.961 120.400 0.054 0.000 2.183 47 D HA -0.044 4.594 4.640 -0.002 0.000 0.203 47 D C 0.903 177.238 176.300 0.057 0.000 0.969 47 D CA 1.136 55.164 54.000 0.046 0.000 0.842 47 D CB 0.257 41.078 40.800 0.035 0.000 0.957 47 D HN 0.448 nan 8.370 nan 0.000 0.484 48 T N -1.663 112.931 114.554 0.067 0.000 2.912 48 T HA 0.485 4.833 4.350 -0.002 0.000 0.288 48 T C -0.282 174.481 174.700 0.103 0.000 1.030 48 T CA -0.969 61.178 62.100 0.077 0.000 1.020 48 T CB 2.872 71.773 68.868 0.057 0.000 1.056 48 T HN -0.292 nan 8.240 nan 0.000 0.480 49 E N 1.128 121.404 120.200 0.127 0.000 2.223 49 E HA 0.453 4.802 4.350 -0.002 0.000 0.282 49 E C -0.805 175.853 176.600 0.097 0.000 1.046 49 E CA -0.004 56.495 56.400 0.166 0.000 0.857 49 E CB 0.553 30.391 29.700 0.230 0.000 1.055 49 E HN 0.685 nan 8.360 nan 0.000 0.409 50 D N 2.688 123.152 120.400 0.108 0.000 2.626 50 D HA 0.204 4.842 4.640 -0.002 0.000 0.278 50 D C -1.468 174.900 176.300 0.114 0.000 1.211 50 D CA -0.765 53.260 54.000 0.041 0.000 0.903 50 D CB 0.978 41.798 40.800 0.034 0.000 1.408 50 D HN 0.395 nan 8.370 nan 0.000 0.454 51 L N 1.647 122.911 121.223 0.068 0.000 2.477 51 L HA 0.376 4.714 4.340 -0.002 0.000 0.272 51 L C -0.523 176.442 176.870 0.159 0.000 1.157 51 L CA 0.483 55.418 54.840 0.160 0.000 0.889 51 L CB -0.257 41.860 42.059 0.098 0.000 1.158 51 L HN 0.262 nan 8.230 nan 0.000 0.473 52 I N 6.753 127.442 120.570 0.198 0.000 2.378 52 I HA 0.321 4.489 4.170 -0.002 0.000 0.291 52 I C -0.434 175.826 176.117 0.238 0.000 0.992 52 I CA -0.422 60.989 61.300 0.184 0.000 1.154 52 I CB 1.348 39.452 38.000 0.173 0.000 1.315 52 I HN 0.485 nan 8.210 nan 0.000 0.448 53 I N 6.348 127.043 120.570 0.209 0.000 2.330 53 I HA 0.261 4.430 4.170 -0.002 0.000 0.286 53 I C -0.217 175.965 176.117 0.108 0.000 1.025 53 I CA -0.236 61.197 61.300 0.222 0.000 1.197 53 I CB 0.850 38.994 38.000 0.240 0.000 1.358 53 I HN 0.490 nan 8.210 nan 0.000 0.467 54 N N 5.860 124.623 118.700 0.105 0.000 2.716 54 N HA 0.222 4.961 4.740 -0.002 0.000 0.253 54 N C -0.060 175.432 175.510 -0.030 0.000 1.170 54 N CA -0.445 52.642 53.050 0.061 0.000 0.807 54 N CB 1.111 39.682 38.487 0.140 0.000 1.183 54 N HN 0.539 nan 8.380 nan 0.000 0.524 55 C N 0.579 119.775 119.300 -0.174 0.000 2.626 55 C HA 0.182 4.640 4.460 -0.002 0.000 0.266 55 C C 1.442 176.499 174.990 0.112 0.000 1.317 55 C CA -0.149 58.821 59.018 -0.079 0.000 1.716 55 C CB -0.451 27.195 27.740 -0.156 0.000 1.819 55 C HN 0.605 nan 8.230 nan 0.000 0.578 56 D N 0.990 121.422 120.400 0.054 0.000 2.305 56 D HA 0.032 4.671 4.640 -0.002 0.000 0.206 56 D C 0.447 176.793 176.300 0.077 0.000 0.974 56 D CA 0.883 54.913 54.000 0.049 0.000 0.871 56 D CB 0.187 40.997 40.800 0.017 0.000 0.947 56 D HN 0.628 nan 8.370 nan 0.000 0.516 57 E N 0.386 120.645 120.200 0.098 0.000 2.274 57 E HA 0.417 4.766 4.350 -0.002 0.000 0.269 57 E C -0.832 175.817 176.600 0.082 0.000 0.891 57 E CA -0.641 55.801 56.400 0.069 0.000 0.784 57 E CB 3.088 32.813 29.700 0.042 0.000 1.225 57 E HN -0.130 nan 8.360 nan 0.000 0.412 58 V N -0.739 119.183 119.914 0.012 0.000 3.102 58 V HA 0.717 4.836 4.120 -0.002 0.000 0.312 58 V C -0.979 174.909 176.094 -0.343 0.000 1.135 58 V CA -0.959 61.332 62.300 -0.016 0.000 1.022 58 V CB 2.054 33.951 31.823 0.124 0.000 1.056 58 V HN 0.734 nan 8.190 nan 0.000 0.436 59 D N 0.035 120.236 120.400 -0.332 0.000 2.650 59 D HA 0.364 5.002 4.640 -0.002 0.000 0.255 59 D C 1.232 177.489 176.300 -0.072 0.000 1.135 59 D CA 0.086 53.779 54.000 -0.510 0.000 1.099 59 D CB 1.010 41.560 40.800 -0.416 0.000 1.273 59 D HN 0.931 nan 8.370 nan 0.000 0.628 60 C N -1.500 117.878 119.300 0.130 0.000 2.422 60 C HA -0.063 4.396 4.460 -0.002 0.000 0.279 60 C C 2.113 177.067 174.990 -0.060 0.000 1.305 60 C CA 1.350 60.457 59.018 0.149 0.000 1.757 60 C CB -1.526 26.368 27.740 0.256 0.000 1.962 60 C HN 0.643 nan 8.230 nan 0.000 0.499 61 T N 1.529 115.984 114.554 -0.164 0.000 2.852 61 T HA -0.056 4.293 4.350 -0.002 0.000 0.256 61 T C 2.103 176.585 174.700 -0.363 0.000 1.038 61 T CA 2.301 64.189 62.100 -0.354 0.000 1.141 61 T CB -0.602 68.032 68.868 -0.391 0.000 0.869 61 T HN 0.859 nan 8.240 nan 0.000 0.439 62 T N 0.992 115.364 114.554 -0.304 0.000 2.867 62 T HA -0.093 4.255 4.350 -0.002 0.000 0.268 62 T C 1.773 176.154 174.700 -0.532 0.000 1.057 62 T CA 0.736 62.539 62.100 -0.496 0.000 1.136 62 T CB -0.736 67.895 68.868 -0.396 0.000 0.874 62 T HN 0.244 nan 8.240 nan 0.000 0.466 63 F N 2.771 122.499 119.950 -0.370 0.000 2.069 63 F HA -0.059 4.466 4.527 -0.003 0.000 0.298 63 F C 2.192 177.773 175.800 -0.365 0.000 1.113 63 F CA 0.912 58.688 58.000 -0.372 0.000 1.214 63 F CB -0.972 37.867 39.000 -0.267 0.000 0.978 63 F HN 0.056 nan 8.300 nan 0.000 0.474 64 V N 0.824 120.340 119.914 -0.664 0.000 2.407 64 V HA -0.279 3.839 4.120 -0.002 0.000 0.248 64 V C 2.344 178.235 176.094 -0.338 0.000 1.055 64 V CA 2.248 64.159 62.300 -0.649 0.000 1.049 64 V CB -0.790 30.752 31.823 -0.469 0.000 0.662 64 V HN 0.384 nan 8.190 nan 0.000 0.455 65 E N -0.783 119.248 120.200 -0.281 0.000 2.077 65 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 65 E C 2.220 178.774 176.600 -0.076 0.000 0.989 65 E CA 1.678 58.016 56.400 -0.103 0.000 0.800 65 E CB -0.243 29.343 29.700 -0.190 0.000 0.746 65 E HN 0.680 nan 8.360 nan 0.000 0.452 66 Y N 0.669 120.967 120.300 -0.003 0.000 2.145 66 Y HA -0.162 4.387 4.550 -0.001 0.000 0.286 66 Y C 2.446 178.469 175.900 0.205 0.000 1.145 66 Y CA 0.786 59.014 58.100 0.213 0.000 1.148 66 Y CB -1.101 37.517 38.460 0.264 0.000 0.981 66 Y HN 0.031 nan 8.280 nan 0.000 0.507 67 A N 0.073 122.920 122.820 0.045 0.000 1.892 67 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 67 A C 2.283 179.920 177.584 0.088 0.000 1.188 67 A CA 1.940 53.994 52.037 0.029 0.000 0.631 67 A CB -1.201 17.598 19.000 -0.334 0.000 0.822 67 A HN 0.395 nan 8.150 nan 0.000 0.447 68 L N -0.308 120.934 121.223 0.033 0.000 2.017 68 L HA -0.059 4.279 4.340 -0.002 0.000 0.208 68 L C 2.704 179.637 176.870 0.104 0.000 1.073 68 L CA 2.312 57.188 54.840 0.059 0.000 0.745 68 L CB -0.963 41.130 42.059 0.056 0.000 0.894 68 L HN 0.358 nan 8.230 nan 0.000 0.432 69 A N -0.874 122.034 122.820 0.146 0.000 1.933 69 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 69 A C 2.253 180.032 177.584 0.326 0.000 1.175 69 A CA 2.075 54.198 52.037 0.144 0.000 0.628 69 A CB -0.520 18.454 19.000 -0.044 0.000 0.814 69 A HN 0.548 nan 8.150 nan 0.000 0.444 70 M N -0.630 119.238 119.600 0.446 0.000 2.099 70 M HA -0.116 4.363 4.480 -0.002 0.000 0.262 70 M C 2.548 178.965 176.300 0.195 0.000 1.067 70 M CA 1.491 56.996 55.300 0.341 0.000 1.124 70 M CB -0.444 32.318 32.600 0.270 0.000 1.353 70 M HN 0.441 nan 8.290 nan 0.000 0.410 71 A N 0.282 123.196 122.820 0.156 0.000 2.019 71 A HA -0.095 4.223 4.320 -0.002 0.000 0.219 71 A C 2.066 179.699 177.584 0.083 0.000 1.164 71 A CA 1.289 53.388 52.037 0.104 0.000 0.644 71 A CB -0.890 18.160 19.000 0.084 0.000 0.805 71 A HN 0.472 nan 8.150 nan 0.000 0.449 72 L N -0.465 120.809 121.223 0.084 0.000 2.395 72 L HA -0.061 4.278 4.340 -0.002 0.000 0.218 72 L C 0.615 177.523 176.870 0.062 0.000 1.130 72 L CA -0.417 54.457 54.840 0.057 0.000 0.826 72 L CB -0.479 41.603 42.059 0.037 0.000 0.941 72 L HN 0.313 nan 8.230 nan 0.000 0.451 73 C N 1.517 120.871 119.300 0.090 0.000 2.642 73 C HA 0.056 4.515 4.460 -0.002 0.000 0.420 73 C C -0.123 174.903 174.990 0.059 0.000 1.349 73 C CA -1.084 57.985 59.018 0.085 0.000 1.821 73 C CB 0.448 28.257 27.740 0.114 0.000 2.637 73 C HN 0.261 nan 8.230 nan 0.000 0.605 74 P HA -0.105 nan 4.420 nan 0.000 0.221 74 P C -0.003 177.317 177.300 0.034 0.000 1.150 74 P CA 1.379 64.500 63.100 0.036 0.000 0.800 74 P CB 0.322 32.039 31.700 0.029 0.000 0.787 75 Q N -0.616 119.207 119.800 0.038 0.000 2.266 75 Q HA 0.406 4.745 4.340 -0.002 0.000 0.261 75 Q C 0.151 176.172 176.000 0.035 0.000 0.985 75 Q CA -0.391 55.431 55.803 0.032 0.000 0.873 75 Q CB 1.463 30.216 28.738 0.026 0.000 1.306 75 Q HN -0.000 nan 8.270 nan 0.000 0.447 80 M N 2.872 122.476 119.600 0.008 0.000 2.261 80 M HA -0.031 4.448 4.480 -0.002 0.000 0.350 80 M C -0.347 175.968 176.300 0.024 0.000 1.343 80 M CA 1.024 56.336 55.300 0.021 0.000 1.003 80 M CB 0.372 32.977 32.600 0.008 0.000 1.848 80 M HN -0.041 nan 8.290 nan 0.000 0.456 81 Q N 3.477 123.307 119.800 0.049 0.000 2.256 81 Q HA 0.075 4.414 4.340 -0.002 0.000 0.254 81 Q C 0.527 176.585 176.000 0.096 0.000 0.916 81 Q CA -0.492 55.345 55.803 0.056 0.000 0.932 81 Q CB 1.472 30.241 28.738 0.053 0.000 1.207 81 Q HN 0.691 nan 8.270 nan 0.000 0.426 82 E N 2.592 122.844 120.200 0.087 0.000 2.153 82 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 82 E C 1.596 178.307 176.600 0.186 0.000 0.988 82 E CA 1.231 57.720 56.400 0.147 0.000 0.811 82 E CB 0.083 29.840 29.700 0.096 0.000 0.746 82 E HN 0.969 nan 8.360 nan 0.000 0.466 83 G N 1.071 109.939 108.800 0.114 0.000 2.418 83 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.217 83 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.217 83 G C 1.248 176.202 174.900 0.089 0.000 1.158 83 G CA 1.004 46.156 45.100 0.087 0.000 0.771 83 G HN 0.237 nan 8.290 nan 0.000 0.545 84 D N -0.066 120.396 120.400 0.105 0.000 2.117 84 D HA -0.082 4.557 4.640 -0.002 0.000 0.198 84 D C 1.952 178.331 176.300 0.131 0.000 0.982 84 D CA 0.468 54.526 54.000 0.097 0.000 0.828 84 D CB -0.454 40.403 40.800 0.095 0.000 0.967 84 D HN 0.301 nan 8.370 nan 0.000 0.464 85 F N 1.838 121.816 119.950 0.046 0.000 2.102 85 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 85 F C 2.163 178.010 175.800 0.078 0.000 1.105 85 F CA 1.756 59.796 58.000 0.067 0.000 1.239 85 F CB -0.405 38.637 39.000 0.070 0.000 0.991 85 F HN -0.053 nan 8.300 nan 0.000 0.474 86 A N 0.873 123.683 122.820 -0.017 0.000 1.902 86 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 86 A C 2.442 179.961 177.584 -0.109 0.000 1.181 86 A CA 1.744 53.712 52.037 -0.114 0.000 0.623 86 A CB -0.967 18.064 19.000 0.051 0.000 0.818 86 A HN 0.518 nan 8.150 nan 0.000 0.443 87 R N -0.236 120.237 120.500 -0.046 0.000 2.080 87 R HA -0.195 4.144 4.340 -0.002 0.000 0.236 87 R C 1.854 178.113 176.300 -0.068 0.000 1.137 87 R CA 1.960 58.035 56.100 -0.041 0.000 0.943 87 R CB -0.396 29.896 30.300 -0.013 0.000 0.846 87 R HN 0.527 nan 8.270 nan 0.000 0.431 88 N N 0.985 119.636 118.700 -0.082 0.000 2.069 88 N HA -0.202 4.537 4.740 -0.002 0.000 0.191 88 N C 1.714 177.141 175.510 -0.138 0.000 1.031 88 N CA 1.183 54.178 53.050 -0.092 0.000 0.852 88 N CB -0.495 37.960 38.487 -0.053 0.000 1.018 88 N HN 0.191 nan 8.380 nan 0.000 0.423 89 L N 1.540 122.618 121.223 -0.241 0.000 2.046 89 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 89 L C 2.385 179.209 176.870 -0.076 0.000 1.077 89 L CA 1.688 56.396 54.840 -0.221 0.000 0.747 89 L CB -0.748 41.076 42.059 -0.392 0.000 0.896 89 L HN 0.237 nan 8.230 nan 0.000 0.432 90 Q N -0.750 119.032 119.800 -0.030 0.000 2.084 90 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 90 Q C 2.329 178.377 176.000 0.079 0.000 0.978 90 Q CA 1.704 57.567 55.803 0.101 0.000 0.844 90 Q CB -0.092 28.657 28.738 0.018 0.000 0.898 90 Q HN 0.485 nan 8.270 nan 0.000 0.426 91 R N -0.281 120.203 120.500 -0.027 0.000 2.120 91 R HA -0.085 4.254 4.340 -0.002 0.000 0.234 91 R C 2.129 178.343 176.300 -0.144 0.000 1.123 91 R CA 1.392 57.450 56.100 -0.070 0.000 0.975 91 R CB -0.112 30.137 30.300 -0.085 0.000 0.866 91 R HN 0.372 nan 8.270 nan 0.000 0.446 92 I N -0.512 119.952 120.570 -0.177 0.000 2.585 92 I HA -0.122 4.047 4.170 -0.002 0.000 0.254 92 I C 2.574 178.490 176.117 -0.335 0.000 1.129 92 I CA 0.700 61.801 61.300 -0.332 0.000 1.455 92 I CB -0.034 37.810 38.000 -0.259 0.000 1.111 92 I HN 0.037 nan 8.210 nan 0.000 0.433 93 R N -0.097 120.290 120.500 -0.188 0.000 2.161 93 R HA 0.002 4.340 4.340 -0.002 0.000 0.213 93 R C -0.214 175.756 176.300 -0.550 0.000 1.055 93 R CA 0.646 56.564 56.100 -0.303 0.000 0.996 93 R CB 0.260 30.333 30.300 -0.378 0.000 0.901 93 R HN 0.127 nan 8.270 nan 0.000 0.456 94 Y N 0.340 120.556 120.300 -0.140 0.000 2.409 94 Y HA 0.343 4.891 4.550 -0.003 0.000 0.339 94 Y C -0.214 175.590 175.900 -0.160 0.000 1.033 94 Y CA -1.155 56.860 58.100 -0.142 0.000 1.094 94 Y CB 1.143 39.542 38.460 -0.102 0.000 1.210 94 Y HN -0.131 nan 8.280 nan 0.000 0.456 95 R N 3.162 123.645 120.500 -0.028 0.000 2.488 95 R HA -0.095 4.244 4.340 -0.002 0.000 0.317 95 R C -0.529 175.746 176.300 -0.041 0.000 0.941 95 R CA 0.776 56.824 56.100 -0.088 0.000 1.076 95 R CB -0.351 29.870 30.300 -0.131 0.000 0.917 95 R HN 0.851 nan 8.270 nan 0.000 0.407 96 D N 3.246 123.605 120.400 -0.068 0.000 2.911 96 D HA -0.199 4.440 4.640 -0.002 0.000 0.227 96 D C 0.735 177.015 176.300 -0.034 0.000 1.164 96 D CA 1.575 55.544 54.000 -0.052 0.000 0.782 96 D CB -1.293 39.485 40.800 -0.037 0.000 1.094 96 D HN 1.019 nan 8.370 nan 0.000 0.425 97 G N 0.335 109.126 108.800 -0.015 0.000 2.166 97 G HA2 -0.388 3.570 3.960 -0.002 0.000 0.260 97 G HA3 -0.388 3.570 3.960 -0.002 0.000 0.260 97 G C 0.239 175.126 174.900 -0.021 0.000 0.986 97 G CA 0.947 46.048 45.100 0.002 0.000 0.683 97 G HN 0.628 nan 8.290 nan 0.000 0.527 98 K N 0.486 120.878 120.400 -0.014 0.000 2.240 98 K HA 0.628 4.946 4.320 -0.002 0.000 0.271 98 K C 0.387 176.906 176.600 -0.135 0.000 1.018 98 K CA -1.046 55.202 56.287 -0.065 0.000 0.874 98 K CB 0.407 32.891 32.500 -0.027 0.000 1.098 98 K HN 0.182 nan 8.250 nan 0.000 0.458 99 I N 3.889 124.279 120.570 -0.300 0.000 2.337 99 I HA 0.104 4.273 4.170 -0.002 0.000 0.291 99 I C -0.298 175.717 176.117 -0.170 0.000 1.046 99 I CA -0.014 61.000 61.300 -0.477 0.000 1.324 99 I CB 0.847 38.454 38.000 -0.655 0.000 1.409 99 I HN 0.663 nan 8.210 nan 0.000 0.494 100 D N 5.888 126.260 120.400 -0.047 0.000 2.978 100 D HA 0.388 5.026 4.640 -0.002 0.000 0.268 100 D C 0.017 176.376 176.300 0.097 0.000 1.252 100 D CA 0.377 54.394 54.000 0.028 0.000 0.771 100 D CB 0.511 41.335 40.800 0.039 0.000 1.361 100 D HN 0.820 nan 8.370 nan 0.000 0.558 101 G N 1.188 110.055 108.800 0.112 0.000 2.796 101 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.571 101 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.571 101 G C 0.528 175.590 174.900 0.270 0.000 1.370 101 G CA -0.171 45.037 45.100 0.180 0.000 0.856 101 G HN 0.312 nan 8.290 nan 0.000 0.538 102 Y N 0.602 121.007 120.300 0.175 0.000 2.207 102 Y HA -0.139 4.410 4.550 -0.002 0.000 0.287 102 Y C 3.180 179.274 175.900 0.322 0.000 1.156 102 Y CA 3.490 61.730 58.100 0.234 0.000 1.182 102 Y CB -0.296 38.268 38.460 0.173 0.000 0.979 102 Y HN 1.040 nan 8.280 nan 0.000 0.521 103 T N -2.695 112.029 114.554 0.283 0.000 3.118 103 T HA -0.064 4.285 4.350 -0.002 0.000 0.260 103 T C 1.849 176.660 174.700 0.184 0.000 1.139 103 T CA 0.733 62.981 62.100 0.247 0.000 1.085 103 T CB -0.778 68.300 68.868 0.351 0.000 0.934 103 T HN 0.444 nan 8.240 nan 0.000 0.518 104 S N 0.080 115.871 115.700 0.152 0.000 2.489 104 S HA 0.142 4.610 4.470 -0.002 0.000 0.228 104 S C 1.036 175.652 174.600 0.027 0.000 0.995 104 S CA -0.493 57.780 58.200 0.121 0.000 0.934 104 S CB -0.392 62.919 63.200 0.185 0.000 0.771 104 S HN 0.504 nan 8.310 nan 0.000 0.522 105 R N 0.701 121.099 120.500 -0.170 0.000 2.490 105 R HA 0.420 4.758 4.340 -0.002 0.000 0.280 105 R C -0.819 175.002 176.300 -0.797 0.000 1.077 105 R CA -0.399 55.332 56.100 -0.615 0.000 1.065 105 R CB 0.404 30.263 30.300 -0.735 0.000 1.003 105 R HN 0.341 nan 8.270 nan 0.000 0.470 106 L N 5.619 126.490 121.223 -0.587 0.000 2.334 106 L HA 0.138 4.477 4.340 -0.002 0.000 0.286 106 L C 1.004 177.674 176.870 -0.334 0.000 1.108 106 L CA -0.315 54.319 54.840 -0.342 0.000 0.875 106 L CB 0.469 42.471 42.059 -0.096 0.000 1.246 106 L HN 0.713 nan 8.230 nan 0.000 0.439 107 H N 1.799 120.779 119.070 -0.149 0.000 2.384 107 H HA 0.039 4.594 4.556 -0.002 0.000 0.300 107 H C -0.028 175.170 175.328 -0.217 0.000 1.057 107 H CA 0.638 56.548 56.048 -0.230 0.000 1.370 107 H CB 0.074 29.623 29.762 -0.355 0.000 1.417 107 H HN 0.327 nan 8.280 nan 0.000 0.527 108 Y N 0.892 121.231 120.300 0.064 0.000 2.335 108 Y HA 0.046 4.595 4.550 -0.002 0.000 0.331 108 Y C 1.766 177.687 175.900 0.036 0.000 1.094 108 Y CA -0.207 57.919 58.100 0.042 0.000 1.253 108 Y CB 0.739 39.228 38.460 0.049 0.000 1.203 108 Y HN -0.041 nan 8.280 nan 0.000 0.508 109 I N 0.676 121.337 120.570 0.150 0.000 2.335 109 I HA -0.333 3.836 4.170 -0.002 0.000 0.251 109 I C 1.971 178.202 176.117 0.190 0.000 1.129 109 I CA 1.262 62.620 61.300 0.096 0.000 1.402 109 I CB -0.264 37.710 38.000 -0.045 0.000 1.069 109 I HN 0.614 nan 8.210 nan 0.000 0.424 110 S N 0.218 116.018 115.700 0.166 0.000 2.383 110 S HA -0.236 4.233 4.470 -0.002 0.000 0.229 110 S C 1.717 176.389 174.600 0.119 0.000 1.030 110 S CA 1.675 59.949 58.200 0.123 0.000 1.002 110 S CB -0.295 62.945 63.200 0.066 0.000 0.829 110 S HN 0.480 nan 8.310 nan 0.000 0.467 111 D N -0.138 120.341 120.400 0.131 0.000 2.123 111 D HA -0.090 4.549 4.640 -0.002 0.000 0.200 111 D C 1.540 177.886 176.300 0.076 0.000 0.976 111 D CA 0.748 54.789 54.000 0.069 0.000 0.831 111 D CB -0.259 40.577 40.800 0.061 0.000 0.974 111 D HN 0.518 nan 8.370 nan 0.000 0.469 112 W N 1.087 122.345 121.300 -0.071 0.000 2.318 112 W HA -0.174 4.484 4.660 -0.003 0.000 0.313 112 W C 2.200 178.673 176.519 -0.076 0.000 1.221 112 W CA 1.658 58.942 57.345 -0.102 0.000 1.266 112 W CB -0.379 29.014 29.460 -0.112 0.000 1.150 112 W HN -0.047 nan 8.180 nan 0.000 0.496 113 I N 0.542 121.319 120.570 0.345 0.000 2.179 113 I HA -0.370 3.799 4.170 -0.002 0.000 0.242 113 I C 2.297 178.409 176.117 -0.008 0.000 1.088 113 I CA 1.982 63.392 61.300 0.182 0.000 1.357 113 I CB -0.931 37.205 38.000 0.226 0.000 1.051 113 I HN 0.110 nan 8.210 nan 0.000 0.409 114 N N 1.328 120.031 118.700 0.005 0.000 2.104 114 N HA -0.271 4.467 4.740 -0.002 0.000 0.190 114 N C 1.606 177.060 175.510 -0.095 0.000 1.024 114 N CA 1.936 54.967 53.050 -0.032 0.000 0.853 114 N CB -0.272 38.204 38.487 -0.018 0.000 1.008 114 N HN 0.251 nan 8.380 nan 0.000 0.424 115 N N -0.428 118.181 118.700 -0.151 0.000 2.120 115 N HA -0.084 4.655 4.740 -0.002 0.000 0.188 115 N C 1.444 176.805 175.510 -0.248 0.000 1.024 115 N CA 1.721 54.647 53.050 -0.207 0.000 0.852 115 N CB -0.402 37.921 38.487 -0.273 0.000 1.003 115 N HN 0.363 nan 8.380 nan 0.000 0.424 116 A N -0.334 122.277 122.820 -0.348 0.000 1.930 116 A HA 0.049 4.368 4.320 -0.002 0.000 0.215 116 A C 2.369 179.834 177.584 -0.197 0.000 1.176 116 A CA 1.130 52.953 52.037 -0.358 0.000 0.632 116 A CB -0.619 18.040 19.000 -0.568 0.000 0.819 116 A HN 0.182 nan 8.150 nan 0.000 0.445 117 V N 0.434 120.265 119.914 -0.139 0.000 2.358 117 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 117 V C 2.618 178.671 176.094 -0.067 0.000 1.047 117 V CA 1.842 64.097 62.300 -0.074 0.000 1.035 117 V CB -0.768 31.035 31.823 -0.034 0.000 0.658 117 V HN 0.456 nan 8.190 nan 0.000 0.452 118 R N 0.108 120.563 120.500 -0.074 0.000 2.152 118 R HA -0.128 4.211 4.340 -0.002 0.000 0.232 118 R C 2.036 178.297 176.300 -0.065 0.000 1.117 118 R CA 1.114 57.178 56.100 -0.060 0.000 0.981 118 R CB -0.381 29.883 30.300 -0.059 0.000 0.870 118 R HN 0.626 nan 8.270 nan 0.000 0.451 119 Q N -0.672 119.076 119.800 -0.087 0.000 2.403 119 Q HA 0.091 4.430 4.340 -0.002 0.000 0.203 119 Q C 0.697 176.656 176.000 -0.069 0.000 0.932 119 Q CA 0.472 56.227 55.803 -0.081 0.000 0.945 119 Q CB 0.594 29.269 28.738 -0.105 0.000 1.045 119 Q HN 0.525 nan 8.270 nan 0.000 0.511 120 G N 0.785 109.546 108.800 -0.064 0.000 2.148 120 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.254 120 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.254 120 G C 0.612 175.480 174.900 -0.052 0.000 0.981 120 G CA 0.332 45.403 45.100 -0.048 0.000 0.670 120 G HN 0.353 nan 8.290 nan 0.000 0.528 121 L N -1.178 119.998 121.223 -0.079 0.000 2.179 121 L HA 0.356 4.694 4.340 -0.002 0.000 0.208 121 L C 1.410 178.241 176.870 -0.064 0.000 1.096 121 L CA 0.827 55.618 54.840 -0.082 0.000 0.779 121 L CB -0.078 41.901 42.059 -0.132 0.000 0.922 121 L HN 0.236 nan 8.230 nan 0.000 0.443 122 L N -0.167 121.015 121.223 -0.069 0.000 2.370 122 L HA 0.337 4.676 4.340 -0.002 0.000 0.266 122 L C -0.478 176.385 176.870 -0.011 0.000 1.002 122 L CA -0.688 54.134 54.840 -0.030 0.000 0.818 122 L CB 2.262 44.301 42.059 -0.033 0.000 1.325 122 L HN 0.067 nan 8.230 nan 0.000 0.418 123 E N 0.210 120.420 120.200 0.017 0.000 2.204 123 E HA 0.236 4.585 4.350 -0.002 0.000 0.276 123 E C -1.234 175.395 176.600 0.049 0.000 0.974 123 E CA -0.847 55.569 56.400 0.025 0.000 0.815 123 E CB 2.146 31.865 29.700 0.032 0.000 1.119 123 E HN 0.322 nan 8.360 nan 0.000 0.393 124 D N 3.550 123.974 120.400 0.040 0.000 2.422 124 D HA 0.059 4.698 4.640 -0.002 0.000 0.227 124 D C 0.605 176.945 176.300 0.066 0.000 1.190 124 D CA -0.381 53.655 54.000 0.060 0.000 0.905 124 D CB 1.213 42.040 40.800 0.045 0.000 1.034 124 D HN 0.335 nan 8.370 nan 0.000 0.507 125 V N 3.252 123.240 119.914 0.124 0.000 2.307 125 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 125 V C 2.531 178.724 176.094 0.166 0.000 1.045 125 V CA 2.225 64.637 62.300 0.186 0.000 1.024 125 V CB -0.840 31.131 31.823 0.246 0.000 0.651 125 V HN 0.658 nan 8.190 nan 0.000 0.449 126 T N -0.045 114.623 114.554 0.190 0.000 2.803 126 T HA -0.190 4.159 4.350 -0.002 0.000 0.269 126 T C 1.945 176.645 174.700 0.000 0.000 1.052 126 T CA 1.421 63.617 62.100 0.159 0.000 1.136 126 T CB -0.564 68.477 68.868 0.288 0.000 0.864 126 T HN 0.503 nan 8.240 nan 0.000 0.467 127 A N 1.641 124.404 122.820 -0.096 0.000 1.972 127 A HA 0.334 4.653 4.320 -0.002 0.000 0.219 127 A C 2.691 179.942 177.584 -0.554 0.000 1.169 127 A CA 1.581 53.292 52.037 -0.543 0.000 0.635 127 A CB -1.080 17.745 19.000 -0.291 0.000 0.810 127 A HN 0.666 nan 8.150 nan 0.000 0.446 128 A N -2.442 120.215 122.820 -0.271 0.000 2.021 128 A HA 0.191 4.509 4.320 -0.002 0.000 0.216 128 A C 1.878 179.174 177.584 -0.479 0.000 1.163 128 A CA 1.210 53.054 52.037 -0.321 0.000 0.676 128 A CB -0.355 18.505 19.000 -0.232 0.000 0.818 128 A HN 0.580 nan 8.150 nan 0.000 0.453 129 Y N -1.368 118.655 120.300 -0.462 0.000 2.607 129 Y HA 0.273 4.821 4.550 -0.002 0.000 0.276 129 Y C 1.387 177.033 175.900 -0.423 0.000 1.117 129 Y CA 0.607 58.323 58.100 -0.640 0.000 1.273 129 Y CB 0.326 37.914 38.460 -1.452 0.000 1.282 129 Y HN 0.203 nan 8.280 nan 0.000 0.514 130 S N 2.085 117.732 115.700 -0.088 0.000 2.508 130 S HA 0.223 4.691 4.470 -0.002 0.000 0.284 130 S C -1.893 172.823 174.600 0.194 0.000 1.192 130 S CA -1.732 56.541 58.200 0.122 0.000 1.070 130 S CB 1.030 64.391 63.200 0.268 0.000 1.004 130 S HN 0.018 nan 8.310 nan 0.000 0.493 131 P HA 0.171 nan 4.420 nan 0.000 0.245 131 P C -0.312 176.886 177.300 -0.170 0.000 1.206 131 P CA 0.073 63.115 63.100 -0.097 0.000 0.781 131 P CB -0.042 31.473 31.700 -0.308 0.000 0.994 132 F N 1.097 121.096 119.950 0.082 0.000 2.375 132 F HA 0.421 4.947 4.527 -0.002 0.000 0.333 132 F C 1.199 177.117 175.800 0.197 0.000 1.104 132 F CA -0.057 57.996 58.000 0.089 0.000 1.149 132 F CB 1.012 39.983 39.000 -0.047 0.000 1.190 132 F HN -0.384 nan 8.300 nan 0.000 0.533 133 K N 1.506 122.169 120.400 0.439 0.000 2.508 133 K HA 0.447 4.766 4.320 -0.002 0.000 0.260 133 K C -1.233 175.450 176.600 0.138 0.000 0.949 133 K CA -1.181 55.246 56.287 0.233 0.000 0.834 133 K CB 2.338 34.815 32.500 -0.038 0.000 1.365 133 K HN 0.396 nan 8.250 nan 0.000 0.437 134 Q N 1.479 121.236 119.800 -0.071 0.000 2.377 134 Q HA 0.309 4.648 4.340 -0.002 0.000 0.271 134 Q C -1.234 174.705 176.000 -0.102 0.000 1.077 134 Q CA -0.695 54.986 55.803 -0.203 0.000 0.820 134 Q CB 2.545 31.012 28.738 -0.452 0.000 1.347 134 Q HN 0.421 nan 8.270 nan 0.000 0.444 135 K N 2.434 122.786 120.400 -0.080 0.000 2.201 135 K HA 0.409 4.727 4.320 -0.002 0.000 0.278 135 K C -0.474 176.093 176.600 -0.056 0.000 1.027 135 K CA -0.365 55.891 56.287 -0.052 0.000 0.909 135 K CB 0.639 33.118 32.500 -0.036 0.000 1.062 135 K HN 0.514 nan 8.250 nan 0.000 0.465 136 L N 2.323 123.518 121.223 -0.047 0.000 2.397 136 L HA 0.178 4.517 4.340 -0.002 0.000 0.271 136 L C 0.306 177.147 176.870 -0.048 0.000 1.148 136 L CA -0.229 54.581 54.840 -0.050 0.000 0.825 136 L CB 1.412 43.441 42.059 -0.050 0.000 1.117 136 L HN 0.590 nan 8.230 nan 0.000 0.456 137 S N 4.066 119.737 115.700 -0.047 0.000 2.571 137 S HA 0.521 4.989 4.470 -0.002 0.000 0.238 137 S C -0.843 173.733 174.600 -0.040 0.000 1.153 137 S CA -0.610 57.568 58.200 -0.037 0.000 1.141 137 S CB 0.210 63.403 63.200 -0.012 0.000 1.133 137 S HN 0.436 nan 8.310 nan 0.000 0.464 138 L N 3.844 125.003 121.223 -0.108 0.000 2.307 138 L HA 0.666 5.005 4.340 -0.002 0.000 0.284 138 L C 0.744 177.570 176.870 -0.073 0.000 1.023 138 L CA -0.510 54.211 54.840 -0.199 0.000 0.810 138 L CB 1.837 43.520 42.059 -0.628 0.000 1.231 138 L HN 0.775 nan 8.230 nan 0.000 0.423 139 S N -0.206 115.560 115.700 0.108 0.000 2.551 139 S HA -0.082 4.387 4.470 -0.002 0.000 0.236 139 S C 0.821 175.568 174.600 0.245 0.000 0.915 139 S CA -0.471 57.814 58.200 0.142 0.000 1.525 139 S CB -0.440 62.797 63.200 0.063 0.000 1.256 139 S HN 0.610 nan 8.310 nan 0.000 0.641 140 Y N 3.008 123.481 120.300 0.289 0.000 2.145 140 Y HA 0.014 4.563 4.550 -0.002 0.000 0.286 140 Y C 2.325 178.413 175.900 0.314 0.000 1.145 140 Y CA 2.312 60.603 58.100 0.318 0.000 1.148 140 Y CB -0.300 38.359 38.460 0.331 0.000 0.981 140 Y HN 0.248 nan 8.280 nan 0.000 0.507 141 M N -0.715 119.166 119.600 0.468 0.000 2.132 141 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 141 M C 2.355 178.729 176.300 0.122 0.000 1.065 141 M CA 1.977 57.400 55.300 0.205 0.000 1.122 141 M CB -0.481 32.041 32.600 -0.131 0.000 1.365 141 M HN 0.419 nan 8.290 nan 0.000 0.411 142 S N -1.306 114.464 115.700 0.117 0.000 2.489 142 S HA -0.034 4.435 4.470 -0.002 0.000 0.228 142 S C 1.659 176.245 174.600 -0.025 0.000 0.995 142 S CA 1.199 59.429 58.200 0.050 0.000 0.934 142 S CB -0.540 62.692 63.200 0.054 0.000 0.771 142 S HN 0.344 nan 8.310 nan 0.000 0.522 143 T N 0.987 115.481 114.554 -0.101 0.000 3.014 143 T HA 0.092 4.441 4.350 -0.002 0.000 0.263 143 T C 0.261 174.639 174.700 -0.538 0.000 1.078 143 T CA 0.644 62.549 62.100 -0.326 0.000 1.135 143 T CB -0.167 68.447 68.868 -0.423 0.000 0.895 143 T HN 0.557 nan 8.240 nan 0.000 0.480 144 H N 0.538 119.539 119.070 -0.116 0.000 2.471 144 H HA 0.228 4.783 4.556 -0.002 0.000 0.234 144 H C -1.920 173.472 175.328 0.107 0.000 1.388 144 H CA -1.726 54.264 56.048 -0.096 0.000 1.198 144 H CB 0.827 30.397 29.762 -0.319 0.000 1.714 144 H HN 0.265 nan 8.280 nan 0.000 0.536 145 P HA -0.097 nan 4.420 nan 0.000 0.223 145 P C 0.873 178.293 177.300 0.199 0.000 1.151 145 P CA 0.803 64.039 63.100 0.226 0.000 0.787 145 P CB 0.559 32.318 31.700 0.099 0.000 0.788 146 E N -0.072 120.196 120.200 0.113 0.000 2.267 146 E HA -0.141 4.207 4.350 -0.002 0.000 0.197 146 E C 1.816 178.417 176.600 0.002 0.000 0.998 146 E CA 0.576 57.007 56.400 0.051 0.000 0.830 146 E CB -1.024 28.696 29.700 0.033 0.000 0.751 146 E HN 0.194 nan 8.360 nan 0.000 0.491 147 L N -0.609 120.589 121.223 -0.041 0.000 2.395 147 L HA 0.039 4.377 4.340 -0.002 0.000 0.218 147 L C -0.366 176.244 176.870 -0.433 0.000 1.130 147 L CA 0.978 55.642 54.840 -0.292 0.000 0.826 147 L CB 0.118 41.904 42.059 -0.456 0.000 0.941 147 L HN -0.021 nan 8.230 nan 0.000 0.451 148 Y N -0.775 119.526 120.300 0.003 0.000 2.335 148 Y HA 0.243 4.791 4.550 -0.003 0.000 0.338 148 Y C 1.296 177.127 175.900 -0.115 0.000 0.977 148 Y CA -0.682 57.392 58.100 -0.044 0.000 1.114 148 Y CB 1.286 39.722 38.460 -0.040 0.000 1.182 148 Y HN -0.119 nan 8.280 nan 0.000 0.463 149 K N 0.765 121.161 120.400 -0.006 0.000 2.074 149 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 149 K C 1.087 177.594 176.600 -0.155 0.000 1.048 149 K CA 2.157 58.404 56.287 -0.066 0.000 0.926 149 K CB -0.028 32.441 32.500 -0.051 0.000 0.713 149 K HN 0.654 nan 8.250 nan 0.000 0.444 150 S N 0.195 115.665 115.700 -0.383 0.000 2.575 150 S HA 0.169 4.637 4.470 -0.002 0.000 0.215 150 S C 1.289 175.665 174.600 -0.373 0.000 0.966 150 S CA 0.005 57.869 58.200 -0.559 0.000 0.911 150 S CB 0.218 62.673 63.200 -1.242 0.000 0.780 150 S HN 0.258 nan 8.310 nan 0.000 0.514 151 L N 0.915 122.029 121.223 -0.183 0.000 2.500 151 L HA 0.173 4.511 4.340 -0.002 0.000 0.219 151 L C 2.246 179.121 176.870 0.009 0.000 1.057 151 L CA 0.289 55.110 54.840 -0.032 0.000 0.854 151 L CB -0.292 41.798 42.059 0.052 0.000 1.078 151 L HN 0.238 nan 8.230 nan 0.000 0.480 152 K N 0.401 120.810 120.400 0.016 0.000 2.280 152 K HA -0.119 4.200 4.320 -0.002 0.000 0.202 152 K C 0.529 177.132 176.600 0.005 0.000 1.047 152 K CA 1.712 58.011 56.287 0.021 0.000 0.942 152 K CB -0.269 32.240 32.500 0.015 0.000 0.739 152 K HN 0.376 nan 8.250 nan 0.000 0.457 153 N N 0.157 118.852 118.700 -0.008 0.000 2.238 153 N HA 0.025 4.764 4.740 -0.002 0.000 0.235 153 N C -1.086 174.421 175.510 -0.005 0.000 1.209 153 N CA -0.254 52.793 53.050 -0.006 0.000 0.879 153 N CB 1.523 40.004 38.487 -0.009 0.000 1.136 153 N HN 0.007 nan 8.380 nan 0.000 0.517 154 S N 1.161 116.859 115.700 -0.003 0.000 2.395 154 S HA 0.288 4.756 4.470 -0.002 0.000 0.207 154 S C -2.006 172.601 174.600 0.013 0.000 1.454 154 S CA -1.699 56.503 58.200 0.004 0.000 1.211 154 S CB 0.584 63.786 63.200 0.003 0.000 1.093 154 S HN -0.027 nan 8.310 nan 0.000 0.472 155 P HA -0.089 nan 4.420 nan 0.000 0.218 155 P C 0.899 178.207 177.300 0.012 0.000 1.148 155 P CA 1.133 64.239 63.100 0.010 0.000 0.822 155 P CB 0.283 31.986 31.700 0.005 0.000 0.784 156 E N -0.368 119.841 120.200 0.015 0.000 2.072 156 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 156 E C 1.959 178.576 176.600 0.028 0.000 0.985 156 E CA 0.995 57.405 56.400 0.016 0.000 0.801 156 E CB -0.852 28.860 29.700 0.020 0.000 0.750 156 E HN 0.208 nan 8.360 nan 0.000 0.452 157 N N -0.155 118.575 118.700 0.050 0.000 2.188 157 N HA -0.100 4.638 4.740 -0.002 0.000 0.184 157 N C 1.765 177.322 175.510 0.079 0.000 1.018 157 N CA 0.834 53.940 53.050 0.092 0.000 0.858 157 N CB -0.289 38.272 38.487 0.125 0.000 0.989 157 N HN 0.023 nan 8.380 nan 0.000 0.426 158 V N 1.504 121.447 119.914 0.050 0.000 2.343 158 V HA -0.206 3.912 4.120 -0.002 0.000 0.247 158 V C 2.397 178.504 176.094 0.021 0.000 1.051 158 V CA 1.824 64.148 62.300 0.040 0.000 1.036 158 V CB -1.010 30.829 31.823 0.028 0.000 0.654 158 V HN 0.292 nan 8.190 nan 0.000 0.451 159 A N -0.502 122.320 122.820 0.003 0.000 1.902 159 A HA -0.305 4.014 4.320 -0.002 0.000 0.217 159 A C 2.185 179.734 177.584 -0.058 0.000 1.181 159 A CA 2.224 54.247 52.037 -0.022 0.000 0.623 159 A CB -0.554 18.432 19.000 -0.024 0.000 0.818 159 A HN 0.533 nan 8.150 nan 0.000 0.443 160 Q N -1.092 118.669 119.800 -0.066 0.000 2.084 160 Q HA -0.122 4.216 4.340 -0.002 0.000 0.202 160 Q C 1.979 177.853 176.000 -0.210 0.000 0.978 160 Q CA 1.859 57.551 55.803 -0.185 0.000 0.844 160 Q CB -0.339 28.330 28.738 -0.116 0.000 0.898 160 Q HN 0.497 nan 8.270 nan 0.000 0.426 161 M N -0.436 119.173 119.600 0.015 0.000 2.159 161 M HA -0.020 4.459 4.480 -0.002 0.000 0.263 161 M C 2.083 178.451 176.300 0.113 0.000 1.063 161 M CA 1.571 56.967 55.300 0.161 0.000 1.110 161 M CB -1.508 31.200 32.600 0.181 0.000 1.374 161 M HN 0.354 nan 8.290 nan 0.000 0.411 162 A N 0.151 122.993 122.820 0.037 0.000 1.933 162 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 162 A C 2.287 179.862 177.584 -0.015 0.000 1.175 162 A CA 1.665 53.713 52.037 0.018 0.000 0.628 162 A CB -0.526 18.473 19.000 -0.001 0.000 0.814 162 A HN 0.490 nan 8.150 nan 0.000 0.444 163 K N -1.508 118.838 120.400 -0.089 0.000 2.057 163 K HA -0.134 4.184 4.320 -0.002 0.000 0.206 163 K C 1.842 178.416 176.600 -0.043 0.000 1.050 163 K CA 1.640 57.854 56.287 -0.122 0.000 0.935 163 K CB -0.343 32.012 32.500 -0.241 0.000 0.715 163 K HN 0.577 nan 8.250 nan 0.000 0.439 164 Y N 1.709 122.025 120.300 0.027 0.000 2.200 164 Y HA -0.130 4.419 4.550 -0.002 0.000 0.290 164 Y C 2.048 177.930 175.900 -0.029 0.000 1.137 164 Y CA 0.856 58.968 58.100 0.020 0.000 1.163 164 Y CB -0.537 37.962 38.460 0.065 0.000 0.988 164 Y HN 0.137 nan 8.280 nan 0.000 0.518 165 E N 0.204 120.471 120.200 0.111 0.000 2.085 165 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 165 E C 2.060 178.635 176.600 -0.042 0.000 0.994 165 E CA 1.524 57.889 56.400 -0.059 0.000 0.801 165 E CB -0.172 29.502 29.700 -0.044 0.000 0.743 165 E HN 0.437 nan 8.360 nan 0.000 0.453 166 K N 0.197 120.595 120.400 -0.003 0.000 2.097 166 K HA -0.051 4.268 4.320 -0.002 0.000 0.205 166 K C 2.137 178.737 176.600 -0.001 0.000 1.050 166 K CA 0.960 57.242 56.287 -0.009 0.000 0.938 166 K CB -0.037 32.458 32.500 -0.008 0.000 0.718 166 K HN 0.053 nan 8.250 nan 0.000 0.442 167 A N 0.897 123.732 122.820 0.026 0.000 2.014 167 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 167 A C 1.954 179.548 177.584 0.016 0.000 1.163 167 A CA 1.005 53.062 52.037 0.035 0.000 0.652 167 A CB -0.254 18.795 19.000 0.081 0.000 0.808 167 A HN 0.149 nan 8.150 nan 0.000 0.449 168 L N -0.547 120.674 121.223 -0.002 0.000 2.307 168 L HA 0.061 4.400 4.340 -0.002 0.000 0.211 168 L C 0.626 177.469 176.870 -0.045 0.000 1.099 168 L CA -0.043 54.779 54.840 -0.030 0.000 0.816 168 L CB -0.063 41.959 42.059 -0.062 0.000 0.952 168 L HN 0.154 nan 8.230 nan 0.000 0.455 169 S N -0.115 115.553 115.700 -0.054 0.000 2.549 169 S HA 0.337 4.806 4.470 -0.002 0.000 0.283 169 S C 1.081 175.663 174.600 -0.030 0.000 1.320 169 S CA 0.510 58.680 58.200 -0.050 0.000 1.058 169 S CB 1.066 64.235 63.200 -0.051 0.000 0.882 169 S HN 0.554 nan 8.310 nan 0.000 0.498 170 G N 2.111 110.894 108.800 -0.029 0.000 2.217 170 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.246 170 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.246 170 G C -0.048 174.840 174.900 -0.019 0.000 0.990 170 G CA -0.240 44.847 45.100 -0.021 0.000 0.627 170 G HN 0.538 nan 8.290 nan 0.000 0.522 171 K N 1.627 122.015 120.400 -0.019 0.000 2.154 171 K HA 0.441 4.760 4.320 -0.002 0.000 0.264 171 K C 0.628 177.217 176.600 -0.017 0.000 1.008 171 K CA -0.009 56.270 56.287 -0.013 0.000 0.937 171 K CB 1.222 33.718 32.500 -0.007 0.000 1.002 171 K HN 0.802 nan 8.250 nan 0.000 0.469 172 E N -0.136 120.056 120.200 -0.014 0.000 2.214 172 E HA 0.451 4.800 4.350 -0.002 0.000 0.274 172 E C -0.427 176.172 176.600 -0.002 0.000 0.977 172 E CA -1.024 55.361 56.400 -0.025 0.000 0.827 172 E CB 1.476 31.146 29.700 -0.049 0.000 1.130 172 E HN 0.261 nan 8.360 nan 0.000 0.394 173 V N -0.702 119.215 119.914 0.006 0.000 3.001 173 V HA 0.444 4.563 4.120 -0.002 0.000 0.314 173 V C -0.382 175.774 176.094 0.104 0.000 1.099 173 V CA -1.023 61.325 62.300 0.080 0.000 0.989 173 V CB 1.624 33.504 31.823 0.094 0.000 1.040 173 V HN 0.783 nan 8.190 nan 0.000 0.434 174 H N 2.316 121.473 119.070 0.144 0.000 2.562 174 H HA 0.516 5.071 4.556 -0.002 0.000 0.352 174 H C -0.904 174.624 175.328 0.334 0.000 1.125 174 H CA 0.743 56.922 56.048 0.220 0.000 1.379 174 H CB 1.483 31.333 29.762 0.148 0.000 1.464 174 H HN 0.915 nan 8.280 nan 0.000 0.563 175 Y N 0.455 120.911 120.300 0.259 0.000 2.655 175 Y HA 0.433 4.982 4.550 -0.003 0.000 0.336 175 Y C -1.990 174.060 175.900 0.250 0.000 1.154 175 Y CA -1.433 56.796 58.100 0.216 0.000 1.055 175 Y CB 1.219 39.761 38.460 0.136 0.000 1.295 175 Y HN 0.364 nan 8.280 nan 0.000 0.465 176 L N 4.050 125.200 121.223 -0.122 0.000 2.280 176 L HA 0.648 4.987 4.340 -0.002 0.000 0.287 176 L C -2.783 173.714 176.870 -0.621 0.000 1.023 176 L CA -2.451 52.224 54.840 -0.274 0.000 0.819 176 L CB 1.196 43.292 42.059 0.061 0.000 1.212 176 L HN 0.422 nan 8.230 nan 0.000 0.420 177 P HA 0.058 nan 4.420 nan 0.000 0.265 177 P C -0.158 176.959 177.300 -0.305 0.000 1.193 177 P CA -0.097 62.615 63.100 -0.647 0.000 0.765 177 P CB 0.414 31.648 31.700 -0.776 0.000 0.823 178 K N 2.828 123.145 120.400 -0.138 0.000 2.211 178 K HA -0.204 4.114 4.320 -0.002 0.000 0.204 178 K C 0.887 177.420 176.600 -0.112 0.000 1.047 178 K CA 1.804 58.033 56.287 -0.097 0.000 0.935 178 K CB -0.612 31.860 32.500 -0.046 0.000 0.728 178 K HN 0.368 nan 8.250 nan 0.000 0.452 179 D N 1.099 121.422 120.400 -0.127 0.000 2.378 179 D HA -0.130 4.508 4.640 -0.002 0.000 0.222 179 D C 0.948 177.180 176.300 -0.114 0.000 0.980 179 D CA 0.751 54.687 54.000 -0.107 0.000 0.907 179 D CB 0.089 40.836 40.800 -0.088 0.000 0.899 179 D HN 0.132 nan 8.370 nan 0.000 0.527 180 K N -0.331 119.977 120.400 -0.154 0.000 2.374 180 K HA 0.197 4.516 4.320 -0.002 0.000 0.196 180 K C 0.208 176.758 176.600 -0.083 0.000 1.023 180 K CA -0.417 55.805 56.287 -0.108 0.000 1.103 180 K CB 0.600 33.020 32.500 -0.134 0.000 0.848 180 K HN 0.213 nan 8.250 nan 0.000 0.528 181 L N 1.812 122.972 121.223 -0.105 0.000 2.296 181 L HA 0.283 4.622 4.340 -0.002 0.000 0.286 181 L C -0.351 176.458 176.870 -0.101 0.000 1.023 181 L CA -0.142 54.626 54.840 -0.120 0.000 0.812 181 L CB 1.197 43.173 42.059 -0.139 0.000 1.223 181 L HN -0.109 nan 8.230 nan 0.000 0.421 182 E N 5.172 125.314 120.200 -0.097 0.000 2.232 182 E HA 0.390 4.739 4.350 -0.002 0.000 0.265 182 E C -1.993 174.554 176.600 -0.088 0.000 1.001 182 E CA -2.057 54.298 56.400 -0.075 0.000 0.870 182 E CB 0.978 30.648 29.700 -0.050 0.000 1.175 182 E HN 0.383 nan 8.360 nan 0.000 0.407 183 P HA -0.148 nan 4.420 nan 0.000 0.218 183 P C 0.306 177.565 177.300 -0.067 0.000 1.146 183 P CA 1.309 64.353 63.100 -0.093 0.000 0.813 183 P CB 0.159 31.819 31.700 -0.066 0.000 0.778 184 D N -1.813 118.578 120.400 -0.015 0.000 2.336 184 D HA 0.206 4.844 4.640 -0.002 0.000 0.228 184 D C 1.172 177.548 176.300 0.126 0.000 1.120 184 D CA 0.120 54.160 54.000 0.066 0.000 0.839 184 D CB -0.749 40.087 40.800 0.059 0.000 0.932 184 D HN 0.142 nan 8.370 nan 0.000 0.509 185 G N 0.183 108.986 108.800 0.005 0.000 2.564 185 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.273 185 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.273 185 G C -0.666 174.173 174.900 -0.102 0.000 1.242 185 G CA 0.208 45.284 45.100 -0.040 0.000 0.951 185 G HN 0.420 nan 8.290 nan 0.000 0.564 186 L N -0.054 121.052 121.223 -0.195 0.000 2.415 186 L HA 0.443 4.782 4.340 -0.002 0.000 0.256 186 L C -1.795 174.892 176.870 -0.304 0.000 1.010 186 L CA -1.740 52.891 54.840 -0.349 0.000 0.826 186 L CB 2.514 44.092 42.059 -0.802 0.000 1.405 186 L HN 0.377 nan 8.230 nan 0.000 0.410 187 P HA -0.132 nan 4.420 nan 0.000 0.220 187 P C 0.898 178.175 177.300 -0.038 0.000 1.148 187 P CA 1.202 64.257 63.100 -0.076 0.000 0.803 187 P CB 0.040 31.765 31.700 0.042 0.000 0.782 188 W N -1.456 119.741 121.300 -0.171 0.000 3.290 188 W HA 0.362 5.020 4.660 -0.003 0.000 0.287 188 W C -0.319 176.050 176.519 -0.249 0.000 1.288 188 W CA -0.310 56.828 57.345 -0.344 0.000 1.725 188 W CB -0.632 28.251 29.460 -0.962 0.000 1.103 188 W HN -0.145 nan 8.180 nan 0.000 0.670 189 I N 2.825 123.229 120.570 -0.276 0.000 2.339 189 I HA 0.273 4.442 4.170 -0.002 0.000 0.290 189 I C -0.073 176.095 176.117 0.085 0.000 0.994 189 I CA -0.451 60.764 61.300 -0.142 0.000 1.191 189 I CB 1.395 39.203 38.000 -0.319 0.000 1.343 189 I HN -0.286 nan 8.210 nan 0.000 0.458 190 K N 4.271 124.744 120.400 0.121 0.000 2.267 190 K HA 0.403 4.722 4.320 -0.002 0.000 0.246 190 K C -0.582 176.140 176.600 0.204 0.000 0.954 190 K CA -1.190 55.196 56.287 0.165 0.000 0.824 190 K CB 1.237 33.790 32.500 0.089 0.000 1.167 190 K HN 0.363 nan 8.250 nan 0.000 0.431 191 N N 0.898 119.748 118.700 0.250 0.000 2.219 191 N HA -0.085 4.654 4.740 -0.002 0.000 0.263 191 N C 1.034 176.611 175.510 0.112 0.000 1.269 191 N CA 1.866 55.029 53.050 0.188 0.000 0.831 191 N CB 0.406 38.990 38.487 0.161 0.000 1.059 191 N HN 0.910 nan 8.380 nan 0.000 0.475 192 G N 1.481 110.333 108.800 0.088 0.000 2.195 192 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.246 192 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.246 192 G C -0.205 174.726 174.900 0.053 0.000 0.984 192 G CA 0.046 45.186 45.100 0.067 0.000 0.633 192 G HN 0.606 nan 8.290 nan 0.000 0.525 193 D N 0.448 120.882 120.400 0.057 0.000 2.399 193 D HA 0.429 5.067 4.640 -0.002 0.000 0.241 193 D C 1.080 177.397 176.300 0.029 0.000 1.133 193 D CA 0.079 54.110 54.000 0.052 0.000 0.890 193 D CB 0.760 41.595 40.800 0.058 0.000 1.201 193 D HN 0.357 nan 8.370 nan 0.000 0.432 194 I N 2.308 122.900 120.570 0.037 0.000 2.395 194 I HA 0.123 4.291 4.170 -0.002 0.000 0.289 194 I C -0.011 176.114 176.117 0.014 0.000 1.023 194 I CA -0.406 60.903 61.300 0.015 0.000 1.350 194 I CB 0.791 38.822 38.000 0.052 0.000 1.409 194 I HN 0.029 nan 8.210 nan 0.000 0.507 195 I N 5.931 126.484 120.570 -0.027 0.000 2.389 195 I HA 0.420 4.589 4.170 -0.002 0.000 0.288 195 I C 0.246 176.333 176.117 -0.049 0.000 0.999 195 I CA -0.535 60.749 61.300 -0.027 0.000 1.129 195 I CB 1.341 39.306 38.000 -0.058 0.000 1.288 195 I HN 0.524 nan 8.210 nan 0.000 0.444 196 A N 7.874 130.690 122.820 -0.007 0.000 2.276 196 A HA 0.698 5.016 4.320 -0.002 0.000 0.316 196 A C -0.356 177.240 177.584 0.019 0.000 1.229 196 A CA -0.551 51.477 52.037 -0.016 0.000 0.851 196 A CB 0.643 19.652 19.000 0.015 0.000 1.165 196 A HN 0.693 nan 8.150 nan 0.000 0.513 197 L N 3.626 124.856 121.223 0.013 0.000 2.278 197 L HA 0.293 4.632 4.340 -0.002 0.000 0.287 197 L C 0.868 177.769 176.870 0.050 0.000 1.072 197 L CA -0.423 54.441 54.840 0.040 0.000 0.819 197 L CB 0.918 43.009 42.059 0.054 0.000 1.176 197 L HN 0.901 nan 8.230 nan 0.000 0.435 198 T N -0.417 114.179 114.554 0.070 0.000 2.904 198 T HA 0.403 4.751 4.350 -0.002 0.000 0.290 198 T C 0.046 174.764 174.700 0.029 0.000 1.018 198 T CA -0.538 61.591 62.100 0.048 0.000 1.075 198 T CB 2.154 71.050 68.868 0.048 0.000 0.986 198 T HN 0.551 nan 8.240 nan 0.000 0.523 199 T N 0.631 115.186 114.554 0.003 0.000 2.903 199 T HA 0.453 4.802 4.350 -0.002 0.000 0.299 199 T C 0.024 174.719 174.700 -0.008 0.000 1.093 199 T CA -0.815 61.287 62.100 0.004 0.000 1.002 199 T CB 1.123 69.996 68.868 0.009 0.000 1.127 199 T HN 0.776 nan 8.240 nan 0.000 0.488 200 N N 0.990 119.690 118.700 0.000 0.000 2.214 200 N HA 0.156 4.894 4.740 -0.002 0.000 0.214 200 N C 0.308 175.832 175.510 0.024 0.000 1.132 200 N CA -0.342 52.710 53.050 0.003 0.000 0.856 200 N CB 0.358 38.846 38.487 0.001 0.000 1.020 200 N HN 0.425 nan 8.380 nan 0.000 0.509 201 T N 2.256 116.828 114.554 0.031 0.000 2.916 201 T HA 0.158 4.506 4.350 -0.002 0.000 0.303 201 T C -2.460 172.295 174.700 0.091 0.000 1.025 201 T CA -1.066 61.066 62.100 0.054 0.000 1.142 201 T CB 0.183 69.075 68.868 0.041 0.000 0.947 201 T HN 0.054 nan 8.240 nan 0.000 0.544 202 P HA 0.171 nan 4.420 nan 0.000 0.260 202 P C 0.813 178.248 177.300 0.225 0.000 1.172 202 P CA 1.025 64.211 63.100 0.145 0.000 0.760 202 P CB 0.124 31.913 31.700 0.149 0.000 0.773 203 G N 1.815 110.727 108.800 0.186 0.000 2.176 203 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.253 203 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.253 203 G C -0.178 174.896 174.900 0.290 0.000 0.979 203 G CA -0.251 44.999 45.100 0.249 0.000 0.641 203 G HN 0.473 nan 8.290 nan 0.000 0.530 204 L N 0.010 121.356 121.223 0.204 0.000 2.327 204 L HA 0.616 4.954 4.340 -0.002 0.000 0.258 204 L C 0.762 177.692 176.870 0.100 0.000 1.024 204 L CA -0.566 54.387 54.840 0.189 0.000 0.825 204 L CB 1.700 43.818 42.059 0.097 0.000 1.386 204 L HN 0.131 nan 8.230 nan 0.000 0.417 205 D N -0.417 120.046 120.400 0.105 0.000 2.597 205 D HA 0.129 4.767 4.640 -0.002 0.000 0.261 205 D C 0.122 176.445 176.300 0.038 0.000 1.023 205 D CA 0.406 54.437 54.000 0.052 0.000 0.927 205 D CB 0.739 41.578 40.800 0.064 0.000 1.168 205 D HN 0.109 nan 8.370 nan 0.000 0.491 206 V N 1.117 121.064 119.914 0.055 0.000 2.733 206 V HA 0.315 4.433 4.120 -0.002 0.000 0.306 206 V C 0.527 176.636 176.094 0.026 0.000 1.084 206 V CA -0.138 62.183 62.300 0.035 0.000 0.905 206 V CB 2.124 33.965 31.823 0.029 0.000 1.010 206 V HN 0.307 nan 8.190 nan 0.000 0.424 207 S N 1.894 117.612 115.700 0.031 0.000 2.492 207 S HA 0.262 4.730 4.470 -0.002 0.000 0.218 207 S C 0.400 175.061 174.600 0.102 0.000 1.016 207 S CA 0.200 58.418 58.200 0.029 0.000 0.916 207 S CB 0.121 63.328 63.200 0.011 0.000 0.791 207 S HN 0.862 nan 8.310 nan 0.000 0.513 208 H N -0.819 118.225 119.070 -0.044 0.000 3.068 208 H HA 0.563 5.118 4.556 -0.002 0.000 0.342 208 H C -1.910 173.385 175.328 -0.056 0.000 1.284 208 H CA -0.831 55.194 56.048 -0.038 0.000 1.181 208 H CB 1.618 31.365 29.762 -0.025 0.000 1.898 208 H HN 0.154 nan 8.280 nan 0.000 0.540 209 M N 1.680 120.986 119.600 -0.491 0.000 2.658 209 M HA 0.524 5.002 4.480 -0.002 0.000 0.295 209 M C -0.291 175.723 176.300 -0.477 0.000 1.248 209 M CA -0.506 54.555 55.300 -0.398 0.000 0.843 209 M CB 2.829 35.218 32.600 -0.353 0.000 1.749 209 M HN 0.786 nan 8.290 nan 0.000 0.464 210 G N 0.780 109.432 108.800 -0.246 0.000 2.561 210 G HA2 0.683 4.641 3.960 -0.002 0.000 0.310 210 G HA3 0.683 4.641 3.960 -0.002 0.000 0.310 210 G C -2.090 172.783 174.900 -0.044 0.000 1.292 210 G CA -0.706 44.350 45.100 -0.074 0.000 0.811 210 G HN 0.613 nan 8.290 nan 0.000 0.482 211 I N 1.110 121.709 120.570 0.048 0.000 2.433 211 I HA 0.572 4.741 4.170 -0.002 0.000 0.292 211 I C 0.717 176.854 176.117 0.033 0.000 1.001 211 I CA -0.900 60.415 61.300 0.025 0.000 1.119 211 I CB 2.044 40.068 38.000 0.040 0.000 1.289 211 I HN 0.673 nan 8.210 nan 0.000 0.438 212 A N 7.337 130.155 122.820 -0.003 0.000 2.477 212 A HA 0.577 4.895 4.320 -0.002 0.000 0.246 212 A C -0.470 177.108 177.584 -0.009 0.000 1.078 212 A CA 0.220 52.226 52.037 -0.050 0.000 0.770 212 A CB 0.278 19.235 19.000 -0.072 0.000 1.011 212 A HN 0.754 nan 8.150 nan 0.000 0.494 213 I N 1.761 122.296 120.570 -0.058 0.000 2.649 213 I HA 0.418 4.587 4.170 -0.002 0.000 0.289 213 I C -1.743 174.344 176.117 -0.049 0.000 1.222 213 I CA -0.671 60.641 61.300 0.020 0.000 1.046 213 I CB 1.311 39.353 38.000 0.070 0.000 1.272 213 I HN 0.679 nan 8.210 nan 0.000 0.425 214 Y N 7.485 127.816 120.300 0.051 0.000 2.327 214 Y HA 0.505 5.053 4.550 -0.003 0.000 0.336 214 Y C -0.027 175.893 175.900 0.032 0.000 1.035 214 Y CA -0.359 57.775 58.100 0.057 0.000 1.165 214 Y CB 0.985 39.459 38.460 0.024 0.000 1.181 214 Y HN 0.236 nan 8.280 nan 0.000 0.494 215 I N 3.895 124.551 120.570 0.144 0.000 2.478 215 I HA 0.184 4.352 4.170 -0.002 0.000 0.287 215 I C -0.036 176.106 176.117 0.040 0.000 1.042 215 I CA -1.604 59.687 61.300 -0.015 0.000 1.067 215 I CB 1.736 39.533 38.000 -0.339 0.000 1.233 215 I HN 0.684 nan 8.210 nan 0.000 0.431 216 K N 4.091 124.514 120.400 0.039 0.000 3.035 216 K HA -0.244 4.074 4.320 -0.002 0.000 0.262 216 K C 1.037 177.694 176.600 0.096 0.000 1.024 216 K CA 0.733 57.052 56.287 0.054 0.000 0.748 216 K CB -1.386 31.136 32.500 0.038 0.000 1.247 216 K HN 1.226 nan 8.250 nan 0.000 0.482 217 G N -0.451 108.426 108.800 0.129 0.000 2.212 217 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.266 217 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.266 217 G C -0.030 175.013 174.900 0.239 0.000 0.978 217 G CA 0.795 45.984 45.100 0.148 0.000 0.632 217 G HN 0.445 nan 8.290 nan 0.000 0.537 218 Q N -0.492 119.455 119.800 0.245 0.000 2.230 218 Q HA 0.643 4.981 4.340 -0.002 0.000 0.253 218 Q C -0.170 175.896 176.000 0.110 0.000 0.919 218 Q CA -1.009 54.903 55.803 0.183 0.000 0.908 218 Q CB 2.064 30.912 28.738 0.183 0.000 1.245 218 Q HN 0.298 nan 8.270 nan 0.000 0.437 219 L N 3.751 124.849 121.223 -0.209 0.000 2.385 219 L HA 0.149 4.488 4.340 -0.002 0.000 0.281 219 L C -0.747 175.890 176.870 -0.389 0.000 1.106 219 L CA 0.658 55.136 54.840 -0.603 0.000 0.856 219 L CB -0.246 41.439 42.059 -0.623 0.000 1.186 219 L HN 0.578 nan 8.230 nan 0.000 0.453 220 H N 4.041 122.933 119.070 -0.297 0.000 2.713 220 H HA 0.500 5.055 4.556 -0.002 0.000 0.340 220 H C -1.174 174.071 175.328 -0.138 0.000 1.271 220 H CA -0.979 54.975 56.048 -0.157 0.000 1.306 220 H CB 2.236 31.952 29.762 -0.076 0.000 1.839 220 H HN 0.442 nan 8.280 nan 0.000 0.627 221 L N 2.043 123.297 121.223 0.052 0.000 2.356 221 L HA 0.220 4.558 4.340 -0.002 0.000 0.277 221 L C -1.277 175.716 176.870 0.205 0.000 0.996 221 L CA -0.728 54.129 54.840 0.028 0.000 0.822 221 L CB 1.303 43.274 42.059 -0.146 0.000 1.256 221 L HN 0.326 nan 8.230 nan 0.000 0.413 222 L N 6.666 128.023 121.223 0.224 0.000 2.260 222 L HA 0.565 4.903 4.340 -0.002 0.000 0.289 222 L C -0.780 176.360 176.870 0.451 0.000 1.057 222 L CA 0.417 55.442 54.840 0.307 0.000 0.811 222 L CB 0.026 42.250 42.059 0.275 0.000 1.184 222 L HN 0.778 nan 8.230 nan 0.000 0.429 223 H N 3.525 122.679 119.070 0.139 0.000 3.042 223 H HA 0.644 5.198 4.556 -0.002 0.000 0.346 223 H C -1.642 173.682 175.328 -0.005 0.000 1.294 223 H CA -0.802 55.340 56.048 0.155 0.000 1.141 223 H CB 0.976 30.836 29.762 0.164 0.000 1.872 223 H HN 0.707 nan 8.280 nan 0.000 0.541 224 A N 1.600 124.428 122.820 0.013 0.000 2.302 224 A HA 0.413 4.732 4.320 -0.002 0.000 0.295 224 A C 0.167 177.839 177.584 0.146 0.000 1.235 224 A CA 0.011 52.049 52.037 0.001 0.000 0.876 224 A CB 0.016 19.099 19.000 0.138 0.000 1.133 224 A HN 0.638 nan 8.150 nan 0.000 0.533 225 S N 2.081 117.691 115.700 -0.150 0.000 2.433 225 S HA 0.351 4.820 4.470 -0.002 0.000 0.310 225 S C 1.344 175.653 174.600 -0.485 0.000 1.097 225 S CA -0.057 57.980 58.200 -0.272 0.000 1.103 225 S CB 0.718 63.705 63.200 -0.356 0.000 0.992 225 S HN 1.172 nan 8.310 nan 0.000 0.469 226 S N 4.958 120.178 115.700 -0.802 0.000 2.428 226 S HA -0.068 4.401 4.470 -0.002 0.000 0.230 226 S C 1.735 176.084 174.600 -0.418 0.000 1.014 226 S CA 0.662 58.285 58.200 -0.962 0.000 0.957 226 S CB -0.349 62.325 63.200 -0.876 0.000 0.784 226 S HN 0.793 nan 8.310 nan 0.000 0.499 227 K N 1.301 121.528 120.400 -0.289 0.000 2.026 227 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 227 K C 1.845 178.364 176.600 -0.136 0.000 1.048 227 K CA 1.608 57.793 56.287 -0.171 0.000 0.929 227 K CB -0.092 32.336 32.500 -0.121 0.000 0.713 227 K HN 0.356 nan 8.250 nan 0.000 0.439 228 E N -0.928 119.188 120.200 -0.141 0.000 2.385 228 E HA 0.004 4.352 4.350 -0.002 0.000 0.194 228 E C 1.034 177.579 176.600 -0.092 0.000 1.013 228 E CA 0.829 57.167 56.400 -0.102 0.000 0.866 228 E CB 0.484 30.123 29.700 -0.102 0.000 0.832 228 E HN 0.622 nan 8.360 nan 0.000 0.500 229 G N 2.553 111.280 108.800 -0.123 0.000 2.153 229 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.252 229 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.252 229 G C 0.199 175.115 174.900 0.027 0.000 0.994 229 G CA 1.145 46.215 45.100 -0.050 0.000 0.698 229 G HN 0.385 nan 8.290 nan 0.000 0.521 230 K N -2.371 118.024 120.400 -0.009 0.000 2.672 230 K HA 0.614 4.933 4.320 -0.002 0.000 0.295 230 K C -0.664 175.879 176.600 -0.094 0.000 1.042 230 K CA -1.036 55.248 56.287 -0.005 0.000 0.869 230 K CB 1.030 33.514 32.500 -0.025 0.000 1.541 230 K HN 0.307 nan 8.250 nan 0.000 0.396 231 V N 1.801 121.629 119.914 -0.142 0.000 2.521 231 V HA 0.256 4.375 4.120 -0.002 0.000 0.286 231 V C 0.151 176.111 176.094 -0.223 0.000 1.034 231 V CA -0.127 61.989 62.300 -0.307 0.000 1.045 231 V CB 0.471 32.017 31.823 -0.462 0.000 0.974 231 V HN 0.558 nan 8.190 nan 0.000 0.480 232 V N 3.346 123.111 119.914 -0.249 0.000 3.078 232 V HA 0.667 4.786 4.120 -0.002 0.000 0.311 232 V C -0.508 175.575 176.094 -0.018 0.000 1.138 232 V CA -0.955 61.272 62.300 -0.123 0.000 1.007 232 V CB 2.089 33.843 31.823 -0.115 0.000 1.045 232 V HN 0.359 nan 8.190 nan 0.000 0.432 233 V N 2.941 122.876 119.914 0.034 0.000 2.427 233 V HA 0.529 4.647 4.120 -0.002 0.000 0.268 233 V C 1.403 177.574 176.094 0.127 0.000 1.046 233 V CA 0.709 63.065 62.300 0.093 0.000 0.970 233 V CB 0.575 32.417 31.823 0.032 0.000 1.001 233 V HN 1.289 nan 8.190 nan 0.000 0.476 234 G N 4.167 113.120 108.800 0.254 0.000 2.414 234 G HA2 0.076 4.034 3.960 -0.002 0.000 0.236 234 G HA3 0.076 4.034 3.960 -0.002 0.000 0.236 234 G C 0.752 175.810 174.900 0.264 0.000 1.293 234 G CA -0.323 44.945 45.100 0.280 0.000 0.869 234 G HN 0.815 nan 8.290 nan 0.000 0.556 235 K N 0.072 120.579 120.400 0.177 0.000 2.217 235 K HA -0.023 4.295 4.320 -0.002 0.000 0.202 235 K C 1.467 178.207 176.600 0.233 0.000 1.051 235 K CA 1.130 57.512 56.287 0.159 0.000 0.952 235 K CB 0.016 32.564 32.500 0.079 0.000 0.736 235 K HN 0.656 nan 8.250 nan 0.000 0.453 236 T N -0.989 113.643 114.554 0.131 0.000 2.829 236 T HA 0.578 4.927 4.350 -0.002 0.000 0.282 236 T C 0.018 174.581 174.700 -0.228 0.000 0.990 236 T CA -1.067 61.032 62.100 -0.003 0.000 1.028 236 T CB 1.776 70.629 68.868 -0.026 0.000 0.951 236 T HN 0.124 nan 8.240 nan 0.000 0.460 237 A N 3.250 125.815 122.820 -0.425 0.000 2.555 237 A HA 0.290 4.609 4.320 -0.002 0.000 0.233 237 A C 1.502 178.866 177.584 -0.367 0.000 1.060 237 A CA -0.492 51.156 52.037 -0.648 0.000 0.759 237 A CB -0.313 18.446 19.000 -0.401 0.000 0.995 237 A HN 1.118 nan 8.150 nan 0.000 0.506 238 L N 3.269 124.279 121.223 -0.354 0.000 2.043 238 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 238 L C 2.724 179.489 176.870 -0.176 0.000 1.075 238 L CA 3.197 57.898 54.840 -0.231 0.000 0.752 238 L CB -0.906 41.020 42.059 -0.222 0.000 0.891 238 L HN 0.934 nan 8.230 nan 0.000 0.432 239 S N -1.495 114.100 115.700 -0.176 0.000 2.383 239 S HA -0.324 4.144 4.470 -0.002 0.000 0.229 239 S C 2.002 176.537 174.600 -0.108 0.000 1.030 239 S CA 1.499 59.621 58.200 -0.131 0.000 1.002 239 S CB -0.759 62.368 63.200 -0.122 0.000 0.829 239 S HN 0.743 nan 8.310 nan 0.000 0.467 240 Q N 0.479 120.208 119.800 -0.117 0.000 2.137 240 Q HA 0.052 4.390 4.340 -0.002 0.000 0.198 240 Q C 2.242 178.193 176.000 -0.082 0.000 0.960 240 Q CA 1.078 56.827 55.803 -0.090 0.000 0.847 240 Q CB -0.227 28.459 28.738 -0.087 0.000 0.915 240 Q HN 0.648 nan 8.270 nan 0.000 0.448 241 M N 0.158 119.699 119.600 -0.099 0.000 2.106 241 M HA -0.238 4.240 4.480 -0.002 0.000 0.259 241 M C 2.066 178.323 176.300 -0.072 0.000 1.068 241 M CA 1.493 56.740 55.300 -0.088 0.000 1.100 241 M CB -0.253 32.281 32.600 -0.111 0.000 1.351 241 M HN 0.267 nan 8.290 nan 0.000 0.404 242 L N -0.350 120.830 121.223 -0.072 0.000 2.044 242 L HA -0.179 4.160 4.340 -0.002 0.000 0.205 242 L C 2.372 179.216 176.870 -0.043 0.000 1.075 242 L CA 1.332 56.142 54.840 -0.051 0.000 0.747 242 L CB -0.583 41.445 42.059 -0.052 0.000 0.903 242 L HN 0.229 nan 8.230 nan 0.000 0.435 243 K N -0.250 120.120 120.400 -0.050 0.000 2.283 243 K HA -0.141 4.178 4.320 -0.002 0.000 0.202 243 K C 1.437 178.016 176.600 -0.035 0.000 1.048 243 K CA 0.956 57.218 56.287 -0.041 0.000 0.948 243 K CB -0.087 32.386 32.500 -0.045 0.000 0.742 243 K HN 0.218 nan 8.250 nan 0.000 0.458 244 D N 0.402 120.778 120.400 -0.040 0.000 2.269 244 D HA -0.034 4.604 4.640 -0.002 0.000 0.208 244 D C 0.188 176.469 176.300 -0.032 0.000 0.963 244 D CA 0.856 54.835 54.000 -0.036 0.000 0.864 244 D CB 0.237 41.012 40.800 -0.041 0.000 0.936 244 D HN 0.025 nan 8.370 nan 0.000 0.505 245 R N 0.644 121.125 120.500 -0.032 0.000 2.310 245 R HA 0.268 4.606 4.340 -0.002 0.000 0.324 245 R C 1.023 177.312 176.300 -0.018 0.000 0.955 245 R CA -0.343 55.740 56.100 -0.028 0.000 0.830 245 R CB 1.467 31.746 30.300 -0.035 0.000 1.154 245 R HN -0.128 nan 8.270 nan 0.000 0.458 246 K N 0.453 120.845 120.400 -0.013 0.000 2.211 246 K HA -0.118 4.201 4.320 -0.002 0.000 0.203 246 K C 1.692 178.292 176.600 -0.000 0.000 1.050 246 K CA 1.731 58.014 56.287 -0.006 0.000 0.945 246 K CB 0.161 32.659 32.500 -0.004 0.000 0.732 246 K HN 0.511 nan 8.250 nan 0.000 0.451 247 S N 0.543 116.242 115.700 -0.003 0.000 2.522 247 S HA 0.020 4.489 4.470 -0.002 0.000 0.227 247 S C 0.834 175.436 174.600 0.004 0.000 0.986 247 S CA 0.042 58.243 58.200 0.002 0.000 0.929 247 S CB -0.242 62.957 63.200 -0.002 0.000 0.769 247 S HN 0.078 nan 8.310 nan 0.000 0.529 248 L N 2.267 123.491 121.223 0.002 0.000 2.326 248 L HA 0.354 4.692 4.340 -0.002 0.000 0.278 248 L C 1.518 178.406 176.870 0.029 0.000 1.092 248 L CA -0.075 54.772 54.840 0.012 0.000 0.810 248 L CB 1.446 43.506 42.059 0.001 0.000 1.153 248 L HN 0.361 nan 8.230 nan 0.000 0.439 249 T N -2.048 112.542 114.554 0.060 0.000 2.955 249 T HA 0.478 4.826 4.350 -0.002 0.000 0.251 249 T C 0.585 175.407 174.700 0.202 0.000 1.002 249 T CA 0.262 62.431 62.100 0.116 0.000 0.970 249 T CB 0.925 69.856 68.868 0.106 0.000 1.091 249 T HN 0.805 nan 8.240 nan 0.000 0.495 250 G N 1.419 110.329 108.800 0.183 0.000 2.336 250 G HA2 0.466 4.424 3.960 -0.002 0.000 0.286 250 G HA3 0.466 4.424 3.960 -0.002 0.000 0.286 250 G C -2.059 172.941 174.900 0.167 0.000 1.269 250 G CA -0.485 44.726 45.100 0.185 0.000 0.873 250 G HN 0.879 nan 8.290 nan 0.000 0.494 251 I N -2.630 118.037 120.570 0.162 0.000 2.969 251 I HA 0.863 5.031 4.170 -0.002 0.000 0.307 251 I C -0.688 175.550 176.117 0.202 0.000 1.149 251 I CA -1.397 59.984 61.300 0.134 0.000 1.008 251 I CB 2.450 40.475 38.000 0.041 0.000 1.232 251 I HN 0.520 nan 8.210 nan 0.000 0.435 252 R N 2.671 123.274 120.500 0.172 0.000 2.589 252 R HA 0.785 5.123 4.340 -0.002 0.000 0.293 252 R C -1.354 175.037 176.300 0.151 0.000 0.963 252 R CA -1.023 55.194 56.100 0.194 0.000 0.905 252 R CB 2.632 33.041 30.300 0.181 0.000 1.144 252 R HN 0.495 nan 8.270 nan 0.000 0.459 253 V N 4.853 124.880 119.914 0.189 0.000 2.409 253 V HA 0.448 4.567 4.120 -0.002 0.000 0.291 253 V C -0.335 175.855 176.094 0.160 0.000 1.020 253 V CA -0.684 61.716 62.300 0.167 0.000 0.848 253 V CB 1.457 33.422 31.823 0.237 0.000 0.990 253 V HN 0.530 nan 8.190 nan 0.000 0.430 254 L N 4.602 125.899 121.223 0.124 0.000 2.323 254 L HA 0.783 5.121 4.340 -0.002 0.000 0.265 254 L C -0.296 176.632 176.870 0.096 0.000 1.012 254 L CA -0.840 54.068 54.840 0.114 0.000 0.820 254 L CB 2.341 44.474 42.059 0.122 0.000 1.334 254 L HN 0.582 nan 8.230 nan 0.000 0.427 255 R N 1.908 122.458 120.500 0.083 0.000 2.621 255 R HA 0.505 4.844 4.340 -0.002 0.000 0.284 255 R C -0.622 175.708 176.300 0.051 0.000 0.998 255 R CA -0.669 55.474 56.100 0.072 0.000 0.895 255 R CB 2.259 32.610 30.300 0.085 0.000 1.195 255 R HN 0.735 nan 8.270 nan 0.000 0.450 256 M N 0.000 119.626 119.600 0.043 0.000 2.572 256 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 256 M CA 0.000 55.317 55.300 0.028 0.000 0.988 256 M CB 0.000 32.619 32.600 0.031 0.000 1.302 256 M HN 0.000 nan 8.290 nan 0.000 0.411