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 2itb_1_B DATA FIRST_RESID 4 DATA SEQUENCE IPEIDAFLGC PTPDAWIEAA LADQETLLID HKNCEFKAAS TALSLIAKYN DATA SEQUENCE THLDLINXXS RLAREELVHH EQVLRLXKRR GVPLRPVSAG RYASGLRRLV DATA SEQUENCE RAHEPVKLVD TLVVGAFIEA RSCERFAALV PHLDEELGRF YHGLLKSEAR DATA SEQUENCE HYQGYLKLAH NYGDEADIAR CVELVRAAEX ELIQSPDQEL RFHSGIPQ 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.135 176.117 0.031 0.000 1.063 4 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 4 I CB 0.000 37.887 38.000 -0.189 0.000 1.214 5 P HA 0.509 nan 4.420 nan 0.000 0.273 5 P C 0.078 177.468 177.300 0.149 0.000 1.250 5 P CA 0.005 63.190 63.100 0.141 0.000 0.793 5 P CB 0.606 32.429 31.700 0.205 0.000 1.011 6 E N -0.218 120.033 120.200 0.085 0.000 2.418 6 E HA 0.027 4.376 4.350 -0.001 0.000 0.261 6 E C 1.555 178.127 176.600 -0.047 0.000 1.070 6 E CA -0.190 56.228 56.400 0.029 0.000 0.931 6 E CB 0.288 30.000 29.700 0.020 0.000 0.954 6 E HN 0.410 nan 8.360 nan 0.000 0.439 7 I N 1.215 121.666 120.570 -0.198 0.000 2.248 7 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 7 I C 2.166 178.223 176.117 -0.100 0.000 1.107 7 I CA 1.852 62.952 61.300 -0.333 0.000 1.373 7 I CB -0.305 37.477 38.000 -0.362 0.000 1.055 7 I HN 0.532 nan 8.210 nan 0.000 0.418 8 D N 0.456 120.830 120.400 -0.043 0.000 2.144 8 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 8 D C 2.168 178.487 176.300 0.031 0.000 0.984 8 D CA 1.133 55.133 54.000 -0.001 0.000 0.834 8 D CB -0.244 40.559 40.800 0.005 0.000 0.955 8 D HN 0.593 nan 8.370 nan 0.000 0.465 9 A N -0.918 121.935 122.820 0.054 0.000 2.123 9 A HA 0.160 4.480 4.320 -0.001 0.000 0.214 9 A C 1.659 179.327 177.584 0.139 0.000 1.152 9 A CA 0.399 52.487 52.037 0.086 0.000 0.728 9 A CB -0.490 18.564 19.000 0.091 0.000 0.814 9 A HN 0.393 nan 8.150 nan 0.000 0.464 10 F N 0.261 120.176 119.950 -0.058 0.000 2.270 10 F HA 0.301 4.828 4.527 -0.001 0.000 0.295 10 F C 0.661 176.448 175.800 -0.020 0.000 1.087 10 F CA 0.188 58.138 58.000 -0.083 0.000 1.365 10 F CB -0.036 38.806 39.000 -0.263 0.000 1.056 10 F HN -0.011 nan 8.300 nan 0.000 0.506 11 L N -0.440 120.823 121.223 0.066 0.000 2.418 11 L HA 0.282 4.622 4.340 -0.001 0.000 0.265 11 L C 1.699 178.609 176.870 0.066 0.000 1.143 11 L CA 0.088 54.983 54.840 0.093 0.000 0.809 11 L CB 0.847 42.954 42.059 0.082 0.000 1.124 11 L HN 0.123 nan 8.230 nan 0.000 0.456 12 G N 0.614 109.454 108.800 0.067 0.000 2.623 12 G HA2 0.069 4.029 3.960 -0.001 0.000 0.214 12 G HA3 0.069 4.029 3.960 -0.001 0.000 0.214 12 G C 0.242 175.150 174.900 0.014 0.000 1.138 12 G CA 0.633 45.748 45.100 0.024 0.000 0.794 12 G HN 0.725 nan 8.290 nan 0.000 0.535 13 C N -2.322 116.987 119.300 0.015 0.000 3.307 13 C HA 0.773 5.232 4.460 -0.001 0.000 0.333 13 C C -2.789 172.195 174.990 -0.009 0.000 1.291 13 C CA -1.788 57.231 59.018 0.001 0.000 1.273 13 C CB 1.716 29.452 27.740 -0.007 0.000 1.580 13 C HN 0.105 nan 8.230 nan 0.000 0.481 14 P HA 0.407 nan 4.420 nan 0.000 0.293 14 P C -0.360 176.905 177.300 -0.059 0.000 1.304 14 P CA 0.079 63.161 63.100 -0.030 0.000 0.767 14 P CB 0.373 32.067 31.700 -0.010 0.000 1.247 15 T N 2.097 116.597 114.554 -0.090 0.000 2.814 15 T HA 0.279 4.628 4.350 -0.001 0.000 0.297 15 T C -2.096 172.586 174.700 -0.031 0.000 0.956 15 T CA -0.461 61.555 62.100 -0.139 0.000 1.123 15 T CB -0.492 68.231 68.868 -0.241 0.000 0.902 15 T HN 0.326 nan 8.240 nan 0.000 0.528 16 P HA 0.184 nan 4.420 nan 0.000 0.271 16 P C 0.659 178.014 177.300 0.091 0.000 1.218 16 P CA -0.420 62.708 63.100 0.047 0.000 0.780 16 P CB 0.596 32.328 31.700 0.054 0.000 0.901 17 D N 1.799 122.229 120.400 0.050 0.000 2.133 17 D HA -0.192 4.447 4.640 -0.001 0.000 0.195 17 D C 1.811 178.118 176.300 0.012 0.000 0.997 17 D CA 1.926 55.940 54.000 0.023 0.000 0.840 17 D CB -0.415 40.388 40.800 0.005 0.000 0.947 17 D HN 0.409 nan 8.370 nan 0.000 0.452 18 A N -0.149 122.687 122.820 0.027 0.000 2.015 18 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 18 A C 2.071 179.650 177.584 -0.008 0.000 1.163 18 A CA 1.066 53.103 52.037 0.000 0.000 0.646 18 A CB -0.939 18.069 19.000 0.014 0.000 0.806 18 A HN 0.401 nan 8.150 nan 0.000 0.448 19 W N 0.393 121.639 121.300 -0.090 0.000 2.441 19 W HA -0.054 4.606 4.660 -0.001 0.000 0.302 19 W C 1.725 178.164 176.519 -0.132 0.000 1.191 19 W CA 1.605 58.882 57.345 -0.113 0.000 1.327 19 W CB -0.177 29.200 29.460 -0.138 0.000 1.128 19 W HN 0.263 nan 8.180 nan 0.000 0.522 20 I N 0.664 121.275 120.570 0.068 0.000 2.118 20 I HA -0.381 3.788 4.170 -0.001 0.000 0.241 20 I C 2.393 178.319 176.117 -0.318 0.000 1.070 20 I CA 2.024 63.248 61.300 -0.126 0.000 1.327 20 I CB -1.149 36.816 38.000 -0.058 0.000 1.034 20 I HN -0.127 nan 8.210 nan 0.000 0.405 21 E N 0.475 120.534 120.200 -0.234 0.000 2.085 21 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 21 E C 2.256 178.705 176.600 -0.251 0.000 0.994 21 E CA 1.176 57.451 56.400 -0.209 0.000 0.801 21 E CB -0.757 28.861 29.700 -0.137 0.000 0.743 21 E HN 0.696 nan 8.360 nan 0.000 0.453 22 A N 0.737 123.359 122.820 -0.329 0.000 1.930 22 A HA 0.122 4.441 4.320 -0.001 0.000 0.217 22 A C 2.502 179.814 177.584 -0.453 0.000 1.175 22 A CA 1.728 53.553 52.037 -0.354 0.000 0.627 22 A CB -0.769 18.007 19.000 -0.374 0.000 0.815 22 A HN 0.459 nan 8.150 nan 0.000 0.443 23 A N -0.136 122.240 122.820 -0.740 0.000 1.898 23 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 23 A C 2.108 179.486 177.584 -0.343 0.000 1.181 23 A CA 1.418 53.021 52.037 -0.723 0.000 0.620 23 A CB -0.589 17.675 19.000 -1.227 0.000 0.819 23 A HN 0.464 nan 8.150 nan 0.000 0.442 24 L N -0.961 120.092 121.223 -0.283 0.000 2.201 24 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 24 L C 2.827 179.629 176.870 -0.114 0.000 1.105 24 L CA 0.882 55.633 54.840 -0.149 0.000 0.775 24 L CB -0.384 41.595 42.059 -0.133 0.000 0.913 24 L HN 0.442 nan 8.230 nan 0.000 0.440 25 A N -1.392 121.344 122.820 -0.139 0.000 2.123 25 A HA -0.090 4.230 4.320 -0.001 0.000 0.214 25 A C 0.691 178.227 177.584 -0.081 0.000 1.152 25 A CA 0.808 52.786 52.037 -0.098 0.000 0.728 25 A CB -0.050 18.889 19.000 -0.102 0.000 0.814 25 A HN 0.312 nan 8.150 nan 0.000 0.464 26 D N -0.846 119.497 120.400 -0.095 0.000 2.621 26 D HA 0.237 4.877 4.640 -0.001 0.000 0.274 26 D C 0.656 176.938 176.300 -0.031 0.000 1.215 26 D CA -0.225 53.741 54.000 -0.056 0.000 0.810 26 D CB 0.108 40.873 40.800 -0.058 0.000 1.248 26 D HN 0.294 nan 8.370 nan 0.000 0.517 27 Q N 0.358 120.152 119.800 -0.009 0.000 2.297 27 Q HA -0.080 4.259 4.340 -0.001 0.000 0.204 27 Q C 1.449 177.492 176.000 0.072 0.000 0.962 27 Q CA 0.645 56.469 55.803 0.036 0.000 0.879 27 Q CB 0.565 29.320 28.738 0.027 0.000 0.947 27 Q HN 0.577 nan 8.270 nan 0.000 0.462 28 E N 0.642 120.871 120.200 0.048 0.000 2.031 28 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 28 E C 1.500 178.150 176.600 0.083 0.000 0.994 28 E CA 1.620 58.055 56.400 0.059 0.000 0.800 28 E CB 0.149 29.870 29.700 0.035 0.000 0.752 28 E HN 0.176 nan 8.360 nan 0.000 0.447 29 T N 1.591 116.186 114.554 0.069 0.000 2.788 29 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 29 T C 1.772 176.562 174.700 0.150 0.000 1.044 29 T CA 1.008 63.162 62.100 0.091 0.000 1.139 29 T CB -0.253 68.651 68.868 0.060 0.000 0.867 29 T HN 0.116 nan 8.240 nan 0.000 0.454 30 L N 0.970 122.289 121.223 0.159 0.000 1.989 30 L HA -0.008 4.331 4.340 -0.001 0.000 0.211 30 L C 2.199 179.304 176.870 0.391 0.000 1.071 30 L CA 1.669 56.672 54.840 0.273 0.000 0.749 30 L CB -0.699 41.499 42.059 0.232 0.000 0.890 30 L HN 0.230 nan 8.230 nan 0.000 0.431 31 L N -1.090 120.329 121.223 0.326 0.000 2.046 31 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 31 L C 2.477 179.499 176.870 0.254 0.000 1.077 31 L CA 1.568 56.612 54.840 0.339 0.000 0.747 31 L CB -0.408 41.783 42.059 0.221 0.000 0.896 31 L HN 0.303 nan 8.230 nan 0.000 0.432 32 I N -0.323 120.360 120.570 0.189 0.000 2.252 32 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 32 I C 2.130 178.357 176.117 0.183 0.000 1.102 32 I CA 1.554 62.941 61.300 0.145 0.000 1.385 32 I CB -0.290 37.775 38.000 0.108 0.000 1.064 32 I HN 0.288 nan 8.210 nan 0.000 0.414 33 D N 0.013 120.551 120.400 0.231 0.000 2.149 33 D HA -0.254 4.385 4.640 -0.001 0.000 0.201 33 D C 2.180 178.661 176.300 0.302 0.000 0.972 33 D CA 1.180 55.334 54.000 0.257 0.000 0.835 33 D CB -0.083 40.881 40.800 0.275 0.000 0.966 33 D HN 0.386 nan 8.370 nan 0.000 0.476 34 H N -0.036 119.156 119.070 0.203 0.000 2.352 34 H HA -0.152 4.403 4.556 -0.001 0.000 0.299 34 H C 2.075 177.481 175.328 0.131 0.000 1.097 34 H CA 1.323 57.404 56.048 0.055 0.000 1.311 34 H CB 0.141 29.969 29.762 0.110 0.000 1.377 34 H HN -0.038 nan 8.280 nan 0.000 0.504 35 K N 0.743 121.206 120.400 0.106 0.000 2.063 35 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 35 K C 1.625 178.390 176.600 0.275 0.000 1.048 35 K CA 1.560 57.912 56.287 0.109 0.000 0.928 35 K CB -0.201 32.346 32.500 0.078 0.000 0.713 35 K HN 0.397 nan 8.250 nan 0.000 0.442 36 N N 0.808 119.655 118.700 0.244 0.000 2.223 36 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 36 N C 2.008 177.692 175.510 0.291 0.000 1.016 36 N CA 1.148 54.357 53.050 0.265 0.000 0.863 36 N CB -0.758 37.855 38.487 0.209 0.000 0.983 36 N HN 0.244 nan 8.380 nan 0.000 0.429 37 C N 1.373 120.834 119.300 0.268 0.000 2.446 37 C HA 0.010 4.469 4.460 -0.001 0.000 0.277 37 C C 2.444 177.578 174.990 0.240 0.000 1.275 37 C CA 0.272 59.444 59.018 0.258 0.000 1.727 37 C CB -0.577 27.318 27.740 0.258 0.000 2.010 37 C HN 0.446 nan 8.230 nan 0.000 0.486 38 E N 0.327 120.688 120.200 0.268 0.000 2.077 38 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 38 E C 1.824 178.527 176.600 0.172 0.000 0.989 38 E CA 1.165 57.723 56.400 0.263 0.000 0.800 38 E CB -0.659 29.232 29.700 0.318 0.000 0.746 38 E HN 0.740 nan 8.360 nan 0.000 0.452 39 F N 2.204 122.156 119.950 0.003 0.000 2.102 39 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 39 F C 2.086 177.851 175.800 -0.059 0.000 1.105 39 F CA 1.627 59.514 58.000 -0.188 0.000 1.239 39 F CB 0.019 38.853 39.000 -0.276 0.000 0.991 39 F HN -0.131 nan 8.300 nan 0.000 0.474 40 K N -0.008 120.406 120.400 0.024 0.000 2.211 40 K HA -0.033 4.287 4.320 -0.001 0.000 0.203 40 K C 2.233 178.788 176.600 -0.074 0.000 1.050 40 K CA 0.805 57.057 56.287 -0.057 0.000 0.945 40 K CB -0.375 32.184 32.500 0.097 0.000 0.732 40 K HN 0.353 nan 8.250 nan 0.000 0.451 41 A N 1.679 124.497 122.820 -0.004 0.000 1.873 41 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 41 A C 2.404 179.954 177.584 -0.057 0.000 1.186 41 A CA 1.743 53.796 52.037 0.027 0.000 0.616 41 A CB -0.680 18.391 19.000 0.119 0.000 0.823 41 A HN 0.300 nan 8.150 nan 0.000 0.442 42 A N -0.722 122.016 122.820 -0.136 0.000 1.877 42 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 42 A C 2.510 179.941 177.584 -0.255 0.000 1.186 42 A CA 2.305 54.224 52.037 -0.197 0.000 0.620 42 A CB -1.046 17.813 19.000 -0.236 0.000 0.822 42 A HN 0.599 nan 8.150 nan 0.000 0.443 43 S N -1.091 114.364 115.700 -0.408 0.000 2.368 43 S HA -0.151 4.319 4.470 -0.001 0.000 0.225 43 S C 2.064 176.560 174.600 -0.174 0.000 1.030 43 S CA 2.247 60.231 58.200 -0.361 0.000 0.999 43 S CB -0.636 62.269 63.200 -0.491 0.000 0.844 43 S HN 0.611 nan 8.310 nan 0.000 0.459 44 T N 1.972 116.453 114.554 -0.121 0.000 2.746 44 T HA 0.019 4.368 4.350 -0.001 0.000 0.267 44 T C 2.063 176.750 174.700 -0.023 0.000 1.039 44 T CA 1.311 63.382 62.100 -0.048 0.000 1.142 44 T CB -0.703 68.159 68.868 -0.009 0.000 0.866 44 T HN 0.541 nan 8.240 nan 0.000 0.444 45 A N 1.473 124.273 122.820 -0.034 0.000 1.877 45 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 45 A C 2.296 179.856 177.584 -0.040 0.000 1.186 45 A CA 1.201 53.221 52.037 -0.029 0.000 0.620 45 A CB -0.833 18.126 19.000 -0.068 0.000 0.822 45 A HN 0.479 nan 8.150 nan 0.000 0.443 46 L N -0.532 120.650 121.223 -0.067 0.000 2.083 46 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 46 L C 2.889 179.731 176.870 -0.047 0.000 1.083 46 L CA 1.548 56.353 54.840 -0.059 0.000 0.752 46 L CB -0.656 41.358 42.059 -0.076 0.000 0.899 46 L HN 0.551 nan 8.230 nan 0.000 0.433 47 S N 0.384 116.053 115.700 -0.052 0.000 2.368 47 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 47 S C 2.034 176.610 174.600 -0.040 0.000 1.030 47 S CA 0.993 59.163 58.200 -0.050 0.000 0.999 47 S CB -0.123 63.048 63.200 -0.049 0.000 0.844 47 S HN 0.313 nan 8.310 nan 0.000 0.459 48 L N 0.855 122.082 121.223 0.007 0.000 2.046 48 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 48 L C 2.438 179.355 176.870 0.079 0.000 1.077 48 L CA 1.330 56.224 54.840 0.089 0.000 0.747 48 L CB -0.615 41.524 42.059 0.134 0.000 0.896 48 L HN 0.369 nan 8.230 nan 0.000 0.432 49 I N 0.053 120.641 120.570 0.030 0.000 2.208 49 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 49 I C 2.779 178.891 176.117 -0.009 0.000 1.097 49 I CA 1.300 62.613 61.300 0.021 0.000 1.363 49 I CB -0.435 37.565 38.000 0.000 0.000 1.051 49 I HN 0.222 nan 8.210 nan 0.000 0.413 50 A N 0.356 123.150 122.820 -0.043 0.000 1.930 50 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 50 A C 2.373 179.885 177.584 -0.120 0.000 1.175 50 A CA 1.619 53.617 52.037 -0.064 0.000 0.627 50 A CB -0.393 18.568 19.000 -0.066 0.000 0.815 50 A HN 0.318 nan 8.150 nan 0.000 0.443 51 K N -1.888 118.387 120.400 -0.209 0.000 2.103 51 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 51 K C -0.282 175.950 176.600 -0.614 0.000 1.052 51 K CA 0.953 56.967 56.287 -0.455 0.000 0.945 51 K CB -0.079 32.041 32.500 -0.634 0.000 0.722 51 K HN 0.514 nan 8.250 nan 0.000 0.443 52 Y N 1.171 121.384 120.300 -0.145 0.000 2.602 52 Y HA 0.142 4.691 4.550 -0.001 0.000 0.373 52 Y C 0.235 176.112 175.900 -0.039 0.000 0.960 52 Y CA -0.940 57.014 58.100 -0.243 0.000 1.281 52 Y CB -0.136 37.979 38.460 -0.574 0.000 1.308 52 Y HN 0.220 nan 8.280 nan 0.000 0.595 53 N N -1.515 117.239 118.700 0.090 0.000 2.550 53 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 53 N C 1.124 176.719 175.510 0.142 0.000 1.110 53 N CA 1.277 54.384 53.050 0.095 0.000 0.912 53 N CB -0.321 38.186 38.487 0.033 0.000 0.968 53 N HN 0.312 nan 8.380 nan 0.000 0.448 54 T N -4.702 109.994 114.554 0.236 0.000 3.069 54 T HA 0.063 4.413 4.350 -0.001 0.000 0.252 54 T C 0.063 174.882 174.700 0.198 0.000 1.053 54 T CA -0.358 61.852 62.100 0.184 0.000 0.964 54 T CB -0.560 68.389 68.868 0.136 0.000 1.005 54 T HN 0.275 nan 8.240 nan 0.000 0.532 55 H N 1.664 120.802 119.070 0.113 0.000 2.908 55 H HA 0.264 4.820 4.556 -0.001 0.000 0.269 55 H C 0.825 176.202 175.328 0.081 0.000 1.303 55 H CA -0.655 55.467 56.048 0.123 0.000 1.341 55 H CB 1.397 31.263 29.762 0.173 0.000 1.519 55 H HN 0.054 nan 8.280 nan 0.000 0.505 56 L N 2.943 124.237 121.223 0.120 0.000 2.046 56 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 56 L C 1.468 178.374 176.870 0.061 0.000 1.077 56 L CA 1.794 56.678 54.840 0.072 0.000 0.747 56 L CB -0.213 41.866 42.059 0.033 0.000 0.896 56 L HN 0.483 nan 8.230 nan 0.000 0.432 57 D N -0.606 119.828 120.400 0.057 0.000 2.117 57 D HA -0.217 4.422 4.640 -0.001 0.000 0.197 57 D C 2.266 178.593 176.300 0.045 0.000 0.987 57 D CA 1.639 55.659 54.000 0.033 0.000 0.829 57 D CB -0.300 40.509 40.800 0.015 0.000 0.961 57 D HN 0.431 nan 8.370 nan 0.000 0.460 58 L N 1.097 122.383 121.223 0.104 0.000 2.012 58 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 58 L C 2.360 179.254 176.870 0.038 0.000 1.073 58 L CA 1.318 56.206 54.840 0.081 0.000 0.748 58 L CB -0.299 41.837 42.059 0.130 0.000 0.891 58 L HN 0.074 nan 8.230 nan 0.000 0.431 59 I N -1.867 118.742 120.570 0.064 0.000 2.252 59 I HA -0.145 4.025 4.170 -0.001 0.000 0.245 59 I C 1.296 177.415 176.117 0.003 0.000 1.102 59 I CA 0.603 61.924 61.300 0.035 0.000 1.385 59 I CB -0.823 37.208 38.000 0.051 0.000 1.064 59 I HN 0.271 nan 8.210 nan 0.000 0.414 64 R N 1.202 121.661 120.500 -0.068 0.000 2.081 64 R HA 0.115 4.454 4.340 -0.001 0.000 0.235 64 R C 2.314 178.555 176.300 -0.099 0.000 1.131 64 R CA 1.739 57.800 56.100 -0.065 0.000 0.960 64 R CB -0.442 29.828 30.300 -0.051 0.000 0.856 64 R HN 0.508 nan 8.270 nan 0.000 0.436 65 L N 0.364 121.490 121.223 -0.163 0.000 2.046 65 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 65 L C 2.352 179.093 176.870 -0.214 0.000 1.077 65 L CA 1.568 56.236 54.840 -0.286 0.000 0.747 65 L CB -0.342 41.469 42.059 -0.413 0.000 0.896 65 L HN 0.198 nan 8.230 nan 0.000 0.432 66 A N 0.060 122.791 122.820 -0.149 0.000 1.908 66 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 66 A C 2.327 179.855 177.584 -0.093 0.000 1.181 66 A CA 1.844 53.812 52.037 -0.115 0.000 0.627 66 A CB -0.589 18.353 19.000 -0.097 0.000 0.818 66 A HN 0.503 nan 8.150 nan 0.000 0.445 67 R N -0.496 119.957 120.500 -0.079 0.000 2.096 67 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 67 R C 2.113 178.367 176.300 -0.077 0.000 1.127 67 R CA 1.543 57.610 56.100 -0.056 0.000 0.968 67 R CB -0.306 29.972 30.300 -0.037 0.000 0.861 67 R HN 0.686 nan 8.270 nan 0.000 0.440 68 E N 0.292 120.430 120.200 -0.104 0.000 2.072 68 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 68 E C 1.899 178.257 176.600 -0.404 0.000 0.985 68 E CA 0.704 56.990 56.400 -0.190 0.000 0.801 68 E CB 0.113 29.794 29.700 -0.032 0.000 0.750 68 E HN 0.265 nan 8.360 nan 0.000 0.452 69 E N 0.813 120.899 120.200 -0.191 0.000 2.118 69 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 69 E C 2.239 178.844 176.600 0.009 0.000 0.992 69 E CA 0.781 57.146 56.400 -0.057 0.000 0.804 69 E CB -0.216 29.495 29.700 0.018 0.000 0.741 69 E HN 0.331 nan 8.360 nan 0.000 0.458 70 L N 0.357 121.576 121.223 -0.006 0.000 2.141 70 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 70 L C 2.494 179.442 176.870 0.130 0.000 1.094 70 L CA 0.463 55.361 54.840 0.096 0.000 0.763 70 L CB -0.322 41.772 42.059 0.057 0.000 0.908 70 L HN -0.024 nan 8.230 nan 0.000 0.437 71 V N -0.508 119.416 119.914 0.016 0.000 2.358 71 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 71 V C 2.284 178.472 176.094 0.157 0.000 1.047 71 V CA 1.896 64.225 62.300 0.047 0.000 1.035 71 V CB -0.797 31.022 31.823 -0.007 0.000 0.658 71 V HN 0.501 nan 8.190 nan 0.000 0.452 72 H N -1.192 117.984 119.070 0.178 0.000 2.321 72 H HA -0.212 4.344 4.556 -0.001 0.000 0.300 72 H C 2.392 177.833 175.328 0.189 0.000 1.087 72 H CA 1.671 57.838 56.048 0.198 0.000 1.319 72 H CB -0.228 29.642 29.762 0.180 0.000 1.379 72 H HN 0.512 nan 8.280 nan 0.000 0.501 73 H N 1.461 120.651 119.070 0.201 0.000 2.289 73 H HA -0.181 4.374 4.556 -0.001 0.000 0.296 73 H C 1.741 177.125 175.328 0.093 0.000 1.091 73 H CA 2.030 58.157 56.048 0.132 0.000 1.274 73 H CB 0.136 29.998 29.762 0.168 0.000 1.364 73 H HN 0.508 nan 8.280 nan 0.000 0.490 74 E N 0.310 120.533 120.200 0.038 0.000 2.051 74 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 74 E C 2.602 179.176 176.600 -0.042 0.000 0.991 74 E CA 1.122 57.491 56.400 -0.052 0.000 0.799 74 E CB -0.058 29.663 29.700 0.035 0.000 0.748 74 E HN 0.616 nan 8.360 nan 0.000 0.449 75 Q N 0.203 120.031 119.800 0.047 0.000 2.112 75 Q HA -0.181 4.158 4.340 -0.001 0.000 0.206 75 Q C 2.365 178.294 176.000 -0.119 0.000 0.987 75 Q CA 1.594 57.394 55.803 -0.006 0.000 0.858 75 Q CB -0.058 28.800 28.738 0.200 0.000 0.905 75 Q HN 0.180 nan 8.270 nan 0.000 0.420 76 V N 0.931 120.841 119.914 -0.008 0.000 2.358 76 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 76 V C 2.193 178.231 176.094 -0.092 0.000 1.047 76 V CA 1.390 63.668 62.300 -0.037 0.000 1.035 76 V CB -0.507 31.274 31.823 -0.069 0.000 0.658 76 V HN 0.343 nan 8.190 nan 0.000 0.452 77 L N -0.444 120.697 121.223 -0.137 0.000 2.042 77 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 77 L C 2.843 179.647 176.870 -0.111 0.000 1.076 77 L CA 1.755 56.509 54.840 -0.143 0.000 0.749 77 L CB -0.615 41.316 42.059 -0.215 0.000 0.893 77 L HN 0.257 nan 8.230 nan 0.000 0.432 78 R N -0.326 120.103 120.500 -0.118 0.000 2.081 78 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 78 R C 1.142 177.372 176.300 -0.118 0.000 1.131 78 R CA 0.696 56.731 56.100 -0.107 0.000 0.960 78 R CB -0.503 29.732 30.300 -0.110 0.000 0.856 78 R HN 0.167 nan 8.270 nan 0.000 0.436 82 R N 1.033 121.506 120.500 -0.045 0.000 2.117 82 R HA -0.042 4.297 4.340 -0.001 0.000 0.243 82 R C 1.414 177.695 176.300 -0.032 0.000 1.143 82 R CA 1.686 57.761 56.100 -0.041 0.000 0.968 82 R CB -0.075 30.193 30.300 -0.054 0.000 0.863 82 R HN 0.149 nan 8.270 nan 0.000 0.444 83 R N -0.410 120.072 120.500 -0.030 0.000 2.388 83 R HA 0.121 4.461 4.340 -0.001 0.000 0.247 83 R C 0.528 176.819 176.300 -0.013 0.000 0.931 83 R CA 0.393 56.480 56.100 -0.020 0.000 1.082 83 R CB 0.850 31.139 30.300 -0.018 0.000 1.135 83 R HN 0.277 nan 8.270 nan 0.000 0.525 84 G N 1.515 110.306 108.800 -0.015 0.000 2.338 84 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.296 84 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.296 84 G C -0.068 174.829 174.900 -0.005 0.000 1.040 84 G CA 0.079 45.173 45.100 -0.010 0.000 1.004 84 G HN 0.160 nan 8.290 nan 0.000 0.509 85 V N 2.560 122.472 119.914 -0.003 0.000 2.350 85 V HA 0.483 4.602 4.120 -0.001 0.000 0.276 85 V C -0.606 175.490 176.094 0.003 0.000 1.028 85 V CA -1.151 61.153 62.300 0.006 0.000 0.860 85 V CB 1.440 33.273 31.823 0.016 0.000 0.990 85 V HN 0.451 nan 8.190 nan 0.000 0.453 86 P HA 0.344 nan 4.420 nan 0.000 0.278 86 P C -0.570 176.733 177.300 0.005 0.000 1.266 86 P CA -0.675 62.426 63.100 0.002 0.000 0.807 86 P CB 1.285 32.987 31.700 0.003 0.000 1.094 87 L N 1.255 122.477 121.223 -0.001 0.000 2.448 87 L HA 0.246 4.585 4.340 -0.001 0.000 0.278 87 L C 1.255 178.130 176.870 0.007 0.000 1.201 87 L CA -0.046 54.794 54.840 0.000 0.000 1.036 87 L CB -0.575 41.477 42.059 -0.010 0.000 1.325 87 L HN 0.292 nan 8.230 nan 0.000 0.441 88 R N 4.009 124.519 120.500 0.017 0.000 2.265 88 R HA 0.386 4.726 4.340 -0.001 0.000 0.319 88 R C -2.313 174.003 176.300 0.027 0.000 1.006 88 R CA -1.680 54.433 56.100 0.021 0.000 0.880 88 R CB 1.160 31.476 30.300 0.026 0.000 1.077 88 R HN 0.166 nan 8.270 nan 0.000 0.454 89 P HA -0.007 nan 4.420 nan 0.000 0.265 89 P C -1.260 176.066 177.300 0.043 0.000 1.193 89 P CA -0.082 63.036 63.100 0.029 0.000 0.765 89 P CB 0.802 32.516 31.700 0.023 0.000 0.823 90 V N 2.778 122.726 119.914 0.057 0.000 2.569 90 V HA 0.238 4.357 4.120 -0.001 0.000 0.301 90 V C 0.129 176.272 176.094 0.081 0.000 1.044 90 V CA -0.675 61.668 62.300 0.072 0.000 0.874 90 V CB 1.915 33.792 31.823 0.090 0.000 1.002 90 V HN 0.653 nan 8.190 nan 0.000 0.424 91 S N 3.946 119.691 115.700 0.076 0.000 2.572 91 S HA 0.616 5.086 4.470 -0.001 0.000 0.279 91 S C 0.455 175.116 174.600 0.102 0.000 1.341 91 S CA -0.015 58.232 58.200 0.080 0.000 1.043 91 S CB 1.195 64.435 63.200 0.066 0.000 0.887 91 S HN 1.456 nan 8.310 nan 0.000 0.516 92 A N 2.621 125.504 122.820 0.106 0.000 2.540 92 A HA 0.526 4.845 4.320 -0.001 0.000 0.239 92 A C 1.025 178.686 177.584 0.128 0.000 1.061 92 A CA 0.007 52.121 52.037 0.127 0.000 0.758 92 A CB -0.767 18.302 19.000 0.116 0.000 0.991 92 A HN 1.266 nan 8.150 nan 0.000 0.502 93 G N 0.505 109.401 108.800 0.160 0.000 2.621 93 G HA2 0.378 4.338 3.960 -0.001 0.000 0.271 93 G HA3 0.378 4.338 3.960 -0.001 0.000 0.271 93 G C 0.911 175.900 174.900 0.149 0.000 1.236 93 G CA -0.011 45.185 45.100 0.160 0.000 0.958 93 G HN 0.986 nan 8.290 nan 0.000 0.512 94 R N -1.693 118.894 120.500 0.146 0.000 2.246 94 R HA 0.067 4.406 4.340 -0.001 0.000 0.199 94 R C 1.810 178.188 176.300 0.130 0.000 0.984 94 R CA 0.483 56.652 56.100 0.115 0.000 1.015 94 R CB -0.483 29.872 30.300 0.093 0.000 0.930 94 R HN 0.517 nan 8.270 nan 0.000 0.475 95 Y N 2.204 122.519 120.300 0.026 0.000 2.030 95 Y HA -0.289 4.260 4.550 -0.001 0.000 0.274 95 Y C 2.593 178.463 175.900 -0.049 0.000 1.153 95 Y CA 2.267 60.359 58.100 -0.013 0.000 1.115 95 Y CB -0.620 37.840 38.460 -0.000 0.000 0.969 95 Y HN 0.182 nan 8.280 nan 0.000 0.488 96 A N -0.533 122.296 122.820 0.015 0.000 1.902 96 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 96 A C 2.455 179.972 177.584 -0.112 0.000 1.181 96 A CA 2.355 54.323 52.037 -0.116 0.000 0.623 96 A CB -1.390 17.610 19.000 -0.001 0.000 0.818 96 A HN 0.627 nan 8.150 nan 0.000 0.443 97 S N -0.474 115.200 115.700 -0.042 0.000 2.402 97 S HA 0.049 4.518 4.470 -0.001 0.000 0.229 97 S C 1.991 176.547 174.600 -0.074 0.000 1.021 97 S CA 1.258 59.431 58.200 -0.044 0.000 0.974 97 S CB -0.968 62.228 63.200 -0.007 0.000 0.800 97 S HN 0.643 nan 8.310 nan 0.000 0.484 98 G N 2.063 110.809 108.800 -0.090 0.000 2.421 98 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.216 98 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.216 98 G C 1.461 176.260 174.900 -0.168 0.000 1.171 98 G CA 0.885 45.920 45.100 -0.109 0.000 0.775 98 G HN 0.507 nan 8.290 nan 0.000 0.543 99 L N -0.415 120.653 121.223 -0.259 0.000 2.093 99 L HA 0.026 4.366 4.340 -0.001 0.000 0.208 99 L C 3.088 179.846 176.870 -0.187 0.000 1.085 99 L CA 0.700 55.373 54.840 -0.279 0.000 0.755 99 L CB -0.306 41.509 42.059 -0.406 0.000 0.904 99 L HN 0.128 nan 8.230 nan 0.000 0.435 100 R N -0.068 120.341 120.500 -0.152 0.000 2.200 100 R HA -0.127 4.213 4.340 -0.001 0.000 0.234 100 R C 2.266 178.513 176.300 -0.088 0.000 1.127 100 R CA 0.914 56.951 56.100 -0.105 0.000 0.989 100 R CB -0.214 30.037 30.300 -0.081 0.000 0.869 100 R HN 0.319 nan 8.270 nan 0.000 0.459 101 R N 0.304 120.750 120.500 -0.090 0.000 2.241 101 R HA -0.073 4.266 4.340 -0.001 0.000 0.224 101 R C 1.721 177.974 176.300 -0.079 0.000 1.101 101 R CA 0.846 56.901 56.100 -0.076 0.000 0.995 101 R CB -0.159 30.099 30.300 -0.070 0.000 0.870 101 R HN 0.252 nan 8.270 nan 0.000 0.463 102 L N 0.532 121.697 121.223 -0.097 0.000 2.395 102 L HA 0.023 4.362 4.340 -0.001 0.000 0.218 102 L C 0.474 177.299 176.870 -0.075 0.000 1.130 102 L CA 0.067 54.850 54.840 -0.094 0.000 0.826 102 L CB 0.076 42.060 42.059 -0.126 0.000 0.941 102 L HN -0.114 nan 8.230 nan 0.000 0.451 103 V N 1.588 121.459 119.914 -0.071 0.000 2.479 103 V HA 0.026 4.145 4.120 -0.001 0.000 0.281 103 V C 0.885 176.950 176.094 -0.049 0.000 1.031 103 V CA -0.140 62.127 62.300 -0.056 0.000 1.038 103 V CB 0.251 32.042 31.823 -0.053 0.000 0.981 103 V HN 0.292 nan 8.190 nan 0.000 0.478 104 R N 3.370 123.849 120.500 -0.036 0.000 2.774 104 R HA 0.333 4.672 4.340 -0.001 0.000 0.269 104 R C 1.336 177.604 176.300 -0.054 0.000 1.068 104 R CA 0.226 56.308 56.100 -0.030 0.000 1.180 104 R CB 0.375 30.677 30.300 0.003 0.000 1.077 104 R HN 0.807 nan 8.270 nan 0.000 0.513 105 A N 1.370 124.125 122.820 -0.109 0.000 2.072 105 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 105 A C 0.032 177.458 177.584 -0.264 0.000 1.156 105 A CA 0.787 52.688 52.037 -0.227 0.000 0.701 105 A CB -0.157 18.626 19.000 -0.362 0.000 0.816 105 A HN 0.692 nan 8.150 nan 0.000 0.458 106 H N 0.032 119.104 119.070 0.003 0.000 2.472 106 H HA 0.440 4.995 4.556 -0.001 0.000 0.338 106 H C -0.485 174.855 175.328 0.020 0.000 1.133 106 H CA -0.898 55.157 56.048 0.012 0.000 1.216 106 H CB 1.041 30.809 29.762 0.011 0.000 1.497 106 H HN 0.161 nan 8.280 nan 0.000 0.500 107 E N 2.839 123.142 120.200 0.172 0.000 2.349 107 E HA 0.059 4.408 4.350 -0.001 0.000 0.265 107 E C -1.384 175.281 176.600 0.109 0.000 1.064 107 E CA -1.691 54.782 56.400 0.121 0.000 0.886 107 E CB 0.812 30.594 29.700 0.137 0.000 1.036 107 E HN 0.614 nan 8.360 nan 0.000 0.413 108 P HA -0.005 nan 4.420 nan 0.000 0.255 108 P C 1.194 178.505 177.300 0.018 0.000 1.248 108 P CA 0.336 63.472 63.100 0.060 0.000 0.807 108 P CB 0.151 31.927 31.700 0.128 0.000 1.150 109 V N -1.124 118.816 119.914 0.044 0.000 2.626 109 V HA -0.175 3.944 4.120 -0.001 0.000 0.252 109 V C 2.506 178.602 176.094 0.002 0.000 1.067 109 V CA 1.655 63.971 62.300 0.025 0.000 1.081 109 V CB -1.393 30.453 31.823 0.038 0.000 0.686 109 V HN 0.013 nan 8.190 nan 0.000 0.468 110 K N 0.206 120.615 120.400 0.014 0.000 2.020 110 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 110 K C 2.147 178.726 176.600 -0.034 0.000 1.050 110 K CA 2.303 58.591 56.287 0.001 0.000 0.929 110 K CB -0.374 32.145 32.500 0.031 0.000 0.714 110 K HN 0.482 nan 8.250 nan 0.000 0.443 111 L N 0.889 122.052 121.223 -0.101 0.000 2.093 111 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 111 L C 2.008 178.735 176.870 -0.239 0.000 1.085 111 L CA 1.300 55.958 54.840 -0.304 0.000 0.755 111 L CB -0.358 41.248 42.059 -0.755 0.000 0.904 111 L HN 0.045 nan 8.230 nan 0.000 0.435 112 V N 0.058 119.888 119.914 -0.141 0.000 2.287 112 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 112 V C 2.299 178.374 176.094 -0.030 0.000 1.053 112 V CA 2.120 64.389 62.300 -0.050 0.000 1.027 112 V CB -0.748 31.072 31.823 -0.004 0.000 0.646 112 V HN 0.463 nan 8.190 nan 0.000 0.447 113 D N -0.436 119.944 120.400 -0.034 0.000 2.117 113 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 113 D C 2.294 178.573 176.300 -0.035 0.000 0.982 113 D CA 1.743 55.726 54.000 -0.028 0.000 0.828 113 D CB -0.468 40.310 40.800 -0.036 0.000 0.967 113 D HN 0.387 nan 8.370 nan 0.000 0.464 114 T N 1.188 115.715 114.554 -0.046 0.000 2.720 114 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 114 T C 2.193 176.865 174.700 -0.047 0.000 1.037 114 T CA 0.679 62.752 62.100 -0.045 0.000 1.144 114 T CB -0.223 68.629 68.868 -0.026 0.000 0.864 114 T HN 0.125 nan 8.240 nan 0.000 0.444 115 L N 0.477 121.689 121.223 -0.017 0.000 2.109 115 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 115 L C 2.646 179.537 176.870 0.035 0.000 1.086 115 L CA 0.654 55.535 54.840 0.067 0.000 0.760 115 L CB -0.564 41.563 42.059 0.113 0.000 0.910 115 L HN 0.132 nan 8.230 nan 0.000 0.437 116 V N -0.689 119.267 119.914 0.070 0.000 2.343 116 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 116 V C 2.436 178.663 176.094 0.222 0.000 1.051 116 V CA 1.401 63.812 62.300 0.185 0.000 1.036 116 V CB -0.225 31.711 31.823 0.187 0.000 0.654 116 V HN 0.190 nan 8.190 nan 0.000 0.451 117 V N 0.951 120.897 119.914 0.053 0.000 2.343 117 V HA -0.201 3.919 4.120 -0.001 0.000 0.247 117 V C 2.643 178.683 176.094 -0.089 0.000 1.051 117 V CA 2.223 64.518 62.300 -0.007 0.000 1.036 117 V CB -1.370 30.391 31.823 -0.103 0.000 0.654 117 V HN 0.617 nan 8.190 nan 0.000 0.451 118 G N -0.432 108.156 108.800 -0.354 0.000 2.440 118 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 118 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 118 G C 1.775 176.273 174.900 -0.670 0.000 1.154 118 G CA 1.098 45.649 45.100 -0.915 0.000 0.767 118 G HN 0.617 nan 8.290 nan 0.000 0.552 119 A N 0.255 122.904 122.820 -0.284 0.000 1.902 119 A HA 0.105 4.424 4.320 -0.001 0.000 0.217 119 A C 2.182 179.935 177.584 0.282 0.000 1.181 119 A CA 1.385 53.490 52.037 0.114 0.000 0.623 119 A CB -0.539 18.536 19.000 0.124 0.000 0.818 119 A HN 0.296 nan 8.150 nan 0.000 0.443 120 F N -0.076 120.069 119.950 0.324 0.000 2.134 120 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 120 F C 2.159 178.074 175.800 0.192 0.000 1.097 120 F CA 1.494 59.676 58.000 0.303 0.000 1.264 120 F CB -0.300 38.763 39.000 0.106 0.000 1.001 120 F HN 0.123 nan 8.300 nan 0.000 0.479 121 I N -0.412 120.313 120.570 0.260 0.000 2.179 121 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 121 I C 2.367 178.614 176.117 0.216 0.000 1.088 121 I CA 1.188 62.618 61.300 0.217 0.000 1.357 121 I CB -0.404 37.636 38.000 0.068 0.000 1.051 121 I HN 0.088 nan 8.210 nan 0.000 0.409 122 E N 0.949 121.271 120.200 0.202 0.000 2.051 122 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 122 E C 2.360 179.057 176.600 0.162 0.000 0.991 122 E CA 1.492 58.036 56.400 0.240 0.000 0.799 122 E CB -0.341 29.568 29.700 0.349 0.000 0.748 122 E HN 0.494 nan 8.360 nan 0.000 0.449 123 A N 1.641 124.527 122.820 0.111 0.000 1.908 123 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 123 A C 2.217 179.800 177.584 -0.001 0.000 1.181 123 A CA 2.038 54.028 52.037 -0.079 0.000 0.627 123 A CB -0.413 18.480 19.000 -0.179 0.000 0.818 123 A HN 0.075 nan 8.150 nan 0.000 0.445 124 R N 0.399 120.961 120.500 0.103 0.000 2.075 124 R HA -0.029 4.310 4.340 -0.001 0.000 0.232 124 R C 2.239 178.524 176.300 -0.024 0.000 1.126 124 R CA 2.190 58.329 56.100 0.064 0.000 0.963 124 R CB -0.985 29.413 30.300 0.164 0.000 0.858 124 R HN 0.405 nan 8.270 nan 0.000 0.435 125 S N -0.368 115.369 115.700 0.062 0.000 2.370 125 S HA -0.210 4.259 4.470 -0.001 0.000 0.226 125 S C 2.158 176.630 174.600 -0.215 0.000 1.033 125 S CA 1.280 59.421 58.200 -0.098 0.000 1.011 125 S CB -0.835 62.359 63.200 -0.009 0.000 0.852 125 S HN 0.605 nan 8.310 nan 0.000 0.457 126 C N 2.147 121.452 119.300 0.008 0.000 2.436 126 C HA -0.082 4.377 4.460 -0.001 0.000 0.277 126 C C 2.767 177.777 174.990 0.032 0.000 1.241 126 C CA 1.318 60.387 59.018 0.084 0.000 1.721 126 C CB -1.181 26.568 27.740 0.014 0.000 2.043 126 C HN 0.608 nan 8.230 nan 0.000 0.472 127 E N 0.569 120.745 120.200 -0.040 0.000 2.077 127 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 127 E C 2.385 178.937 176.600 -0.080 0.000 0.989 127 E CA 1.414 57.785 56.400 -0.049 0.000 0.800 127 E CB -0.486 29.174 29.700 -0.066 0.000 0.746 127 E HN 0.712 nan 8.360 nan 0.000 0.452 128 R N -0.919 119.456 120.500 -0.208 0.000 2.075 128 R HA -0.099 4.241 4.340 -0.001 0.000 0.232 128 R C 2.406 178.613 176.300 -0.155 0.000 1.126 128 R CA 1.313 57.198 56.100 -0.359 0.000 0.963 128 R CB -0.353 29.470 30.300 -0.794 0.000 0.858 128 R HN 0.080 nan 8.270 nan 0.000 0.435 129 F N 0.735 120.684 119.950 -0.001 0.000 2.126 129 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 129 F C 2.477 178.340 175.800 0.105 0.000 1.096 129 F CA 1.293 59.315 58.000 0.036 0.000 1.255 129 F CB -0.987 37.939 39.000 -0.123 0.000 0.997 129 F HN 0.169 nan 8.300 nan 0.000 0.479 130 A N -0.006 122.961 122.820 0.245 0.000 1.877 130 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 130 A C 2.449 180.132 177.584 0.165 0.000 1.186 130 A CA 1.930 54.080 52.037 0.188 0.000 0.620 130 A CB -1.360 17.714 19.000 0.122 0.000 0.822 130 A HN 0.307 nan 8.150 nan 0.000 0.443 131 A N -0.635 122.262 122.820 0.129 0.000 1.972 131 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 131 A C 2.128 179.863 177.584 0.252 0.000 1.169 131 A CA 1.502 53.626 52.037 0.146 0.000 0.635 131 A CB -0.494 18.552 19.000 0.078 0.000 0.810 131 A HN 0.478 nan 8.150 nan 0.000 0.446 132 L N -1.028 120.365 121.223 0.283 0.000 2.209 132 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 132 L C 2.416 179.487 176.870 0.335 0.000 1.094 132 L CA 0.347 55.402 54.840 0.359 0.000 0.790 132 L CB -0.380 41.931 42.059 0.421 0.000 0.932 132 L HN 0.201 nan 8.230 nan 0.000 0.447 133 V N 0.899 120.979 119.914 0.277 0.000 2.277 133 V HA -0.240 3.880 4.120 -0.001 0.000 0.253 133 V C -0.368 175.756 176.094 0.051 0.000 1.067 133 V CA 2.261 64.665 62.300 0.174 0.000 1.047 133 V CB -1.541 30.368 31.823 0.143 0.000 0.649 133 V HN 0.391 nan 8.190 nan 0.000 0.447 134 P HA -0.063 nan 4.420 nan 0.000 0.234 134 P C 0.982 178.077 177.300 -0.341 0.000 1.167 134 P CA 1.221 64.187 63.100 -0.223 0.000 0.763 134 P CB -0.097 31.400 31.700 -0.338 0.000 0.835 135 H N -2.179 116.910 119.070 0.031 0.000 2.827 135 H HA 0.268 4.823 4.556 -0.001 0.000 0.269 135 H C 0.880 176.214 175.328 0.010 0.000 1.031 135 H CA -0.078 55.982 56.048 0.019 0.000 1.202 135 H CB 0.603 30.379 29.762 0.024 0.000 1.511 135 H HN 0.165 nan 8.280 nan 0.000 0.517 136 L N 1.550 122.833 121.223 0.101 0.000 2.431 136 L HA 0.162 4.501 4.340 -0.001 0.000 0.260 136 L C 0.436 177.313 176.870 0.012 0.000 1.098 136 L CA -1.093 53.773 54.840 0.043 0.000 0.800 136 L CB 0.860 42.919 42.059 0.001 0.000 1.210 136 L HN 0.161 nan 8.230 nan 0.000 0.465 137 D N -1.246 119.152 120.400 -0.003 0.000 2.378 137 D HA -0.066 4.573 4.640 -0.001 0.000 0.238 137 D C 0.886 177.181 176.300 -0.007 0.000 1.180 137 D CA -0.318 53.678 54.000 -0.007 0.000 0.895 137 D CB 0.778 41.571 40.800 -0.010 0.000 1.192 137 D HN 0.694 nan 8.370 nan 0.000 0.438 138 E N 0.514 120.711 120.200 -0.004 0.000 2.048 138 E HA -0.423 3.926 4.350 -0.001 0.000 0.202 138 E C 1.688 178.296 176.600 0.015 0.000 1.021 138 E CA 1.921 58.322 56.400 0.001 0.000 0.825 138 E CB -0.065 29.634 29.700 -0.001 0.000 0.756 138 E HN 0.712 nan 8.360 nan 0.000 0.454 139 E N -0.350 119.856 120.200 0.011 0.000 2.038 139 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 139 E C 2.235 178.866 176.600 0.051 0.000 1.000 139 E CA 1.364 57.778 56.400 0.022 0.000 0.803 139 E CB -0.199 29.498 29.700 -0.004 0.000 0.750 139 E HN 0.337 nan 8.360 nan 0.000 0.448 140 L N 0.541 121.771 121.223 0.012 0.000 2.046 140 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 140 L C 2.225 179.079 176.870 -0.027 0.000 1.077 140 L CA 2.326 57.157 54.840 -0.016 0.000 0.747 140 L CB -0.926 41.060 42.059 -0.121 0.000 0.896 140 L HN 0.227 nan 8.230 nan 0.000 0.432 141 G N -0.907 107.891 108.800 -0.004 0.000 2.418 141 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 141 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 141 G C 1.775 176.747 174.900 0.121 0.000 1.158 141 G CA 0.779 45.908 45.100 0.048 0.000 0.771 141 G HN 0.381 nan 8.290 nan 0.000 0.545 142 R N -0.940 119.631 120.500 0.118 0.000 2.092 142 R HA 0.035 4.374 4.340 -0.001 0.000 0.231 142 R C 2.249 178.683 176.300 0.224 0.000 1.119 142 R CA 0.979 57.174 56.100 0.159 0.000 0.970 142 R CB -0.462 29.908 30.300 0.117 0.000 0.864 142 R HN 0.397 nan 8.270 nan 0.000 0.440 143 F N 0.475 120.470 119.950 0.074 0.000 2.075 143 F HA -0.245 4.282 4.527 -0.001 0.000 0.297 143 F C 1.692 177.575 175.800 0.137 0.000 1.113 143 F CA 1.340 59.394 58.000 0.089 0.000 1.218 143 F CB -0.485 38.568 39.000 0.090 0.000 0.984 143 F HN -0.063 nan 8.300 nan 0.000 0.472 144 Y N -0.078 120.062 120.300 -0.266 0.000 2.224 144 Y HA -0.213 4.337 4.550 -0.001 0.000 0.289 144 Y C 2.788 178.503 175.900 -0.309 0.000 1.146 144 Y CA 1.727 59.540 58.100 -0.477 0.000 1.182 144 Y CB -1.587 36.820 38.460 -0.089 0.000 0.983 144 Y HN 0.329 nan 8.280 nan 0.000 0.524 145 H N -0.701 118.356 119.070 -0.021 0.000 2.387 145 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 145 H C 2.400 177.663 175.328 -0.108 0.000 1.090 145 H CA 1.626 57.654 56.048 -0.034 0.000 1.332 145 H CB -0.561 29.209 29.762 0.014 0.000 1.386 145 H HN 0.282 nan 8.280 nan 0.000 0.516 146 G N 0.002 108.711 108.800 -0.152 0.000 2.443 146 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.219 146 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.219 146 G C 1.649 176.357 174.900 -0.320 0.000 1.131 146 G CA 0.737 45.712 45.100 -0.207 0.000 0.775 146 G HN 0.434 nan 8.290 nan 0.000 0.547 147 L N 0.051 120.957 121.223 -0.528 0.000 2.291 147 L HA 0.107 4.446 4.340 -0.001 0.000 0.214 147 L C 2.740 179.347 176.870 -0.437 0.000 1.120 147 L CA 0.019 54.451 54.840 -0.679 0.000 0.799 147 L CB -0.270 41.044 42.059 -1.242 0.000 0.925 147 L HN 0.186 nan 8.230 nan 0.000 0.446 148 L N 0.544 121.573 121.223 -0.323 0.000 1.990 148 L HA -0.310 4.029 4.340 -0.001 0.000 0.213 148 L C 3.281 180.066 176.870 -0.143 0.000 1.072 148 L CA 2.185 56.939 54.840 -0.143 0.000 0.755 148 L CB -1.130 40.858 42.059 -0.119 0.000 0.889 148 L HN 0.286 nan 8.230 nan 0.000 0.432 149 K N -0.228 120.060 120.400 -0.187 0.000 2.103 149 K HA -0.232 4.087 4.320 -0.001 0.000 0.207 149 K C 2.265 178.787 176.600 -0.129 0.000 1.048 149 K CA 1.992 58.198 56.287 -0.136 0.000 0.930 149 K CB -1.324 31.096 32.500 -0.134 0.000 0.716 149 K HN 0.381 nan 8.250 nan 0.000 0.444 150 S N 0.608 116.202 115.700 -0.176 0.000 2.356 150 S HA -0.187 4.283 4.470 -0.001 0.000 0.223 150 S C 1.999 176.347 174.600 -0.420 0.000 1.032 150 S CA 1.562 59.614 58.200 -0.246 0.000 1.005 150 S CB -0.222 62.873 63.200 -0.174 0.000 0.867 150 S HN 0.621 nan 8.310 nan 0.000 0.449 151 E N 1.388 121.440 120.200 -0.246 0.000 2.150 151 E HA -0.002 4.347 4.350 -0.001 0.000 0.193 151 E C 2.338 178.945 176.600 0.012 0.000 0.985 151 E CA 1.058 57.401 56.400 -0.095 0.000 0.814 151 E CB -0.780 28.964 29.700 0.074 0.000 0.752 151 E HN 0.633 nan 8.360 nan 0.000 0.466 152 A N 1.578 124.393 122.820 -0.008 0.000 1.933 152 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 152 A C 2.175 179.837 177.584 0.130 0.000 1.175 152 A CA 1.167 53.252 52.037 0.080 0.000 0.628 152 A CB -0.358 18.655 19.000 0.023 0.000 0.814 152 A HN 0.094 nan 8.150 nan 0.000 0.444 153 R N -1.237 119.276 120.500 0.022 0.000 2.115 153 R HA -0.091 4.249 4.340 -0.001 0.000 0.230 153 R C 1.980 178.364 176.300 0.140 0.000 1.111 153 R CA 1.498 57.625 56.100 0.044 0.000 0.976 153 R CB -0.484 29.826 30.300 0.018 0.000 0.870 153 R HN 0.787 nan 8.270 nan 0.000 0.445 154 H N -1.114 118.010 119.070 0.091 0.000 2.357 154 H HA -0.166 4.389 4.556 -0.001 0.000 0.301 154 H C 1.979 177.418 175.328 0.185 0.000 1.082 154 H CA 1.333 57.441 56.048 0.100 0.000 1.342 154 H CB -0.156 29.715 29.762 0.181 0.000 1.389 154 H HN 0.230 nan 8.280 nan 0.000 0.511 155 Y N 2.189 122.614 120.300 0.208 0.000 2.114 155 Y HA -0.294 4.255 4.550 -0.001 0.000 0.282 155 Y C 2.253 178.154 175.900 0.002 0.000 1.165 155 Y CA 1.654 59.802 58.100 0.079 0.000 1.148 155 Y CB -0.371 38.036 38.460 -0.089 0.000 0.972 155 Y HN 0.139 nan 8.280 nan 0.000 0.504 156 Q N -0.053 119.524 119.800 -0.371 0.000 2.119 156 Q HA -0.080 4.259 4.340 -0.001 0.000 0.201 156 Q C 2.549 178.397 176.000 -0.253 0.000 0.972 156 Q CA 1.203 56.718 55.803 -0.481 0.000 0.847 156 Q CB -0.509 28.103 28.738 -0.210 0.000 0.903 156 Q HN 0.701 nan 8.270 nan 0.000 0.433 157 G N -0.214 108.512 108.800 -0.124 0.000 2.404 157 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.215 157 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.215 157 G C 0.910 175.740 174.900 -0.117 0.000 1.174 157 G CA 0.602 45.629 45.100 -0.122 0.000 0.780 157 G HN 0.253 nan 8.290 nan 0.000 0.537 158 Y N -0.108 120.147 120.300 -0.074 0.000 2.128 158 Y HA -0.070 4.480 4.550 -0.001 0.000 0.284 158 Y C 2.677 178.543 175.900 -0.057 0.000 1.154 158 Y CA 1.225 59.297 58.100 -0.047 0.000 1.149 158 Y CB -0.546 37.904 38.460 -0.016 0.000 0.976 158 Y HN 0.169 nan 8.280 nan 0.000 0.505 159 L N 0.020 121.255 121.223 0.019 0.000 2.056 159 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 159 L C 2.317 179.253 176.870 0.111 0.000 1.078 159 L CA 1.694 56.527 54.840 -0.013 0.000 0.749 159 L CB -0.818 41.066 42.059 -0.292 0.000 0.901 159 L HN -0.122 nan 8.230 nan 0.000 0.433 160 K N -0.841 119.568 120.400 0.013 0.000 2.032 160 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 160 K C 2.028 178.681 176.600 0.089 0.000 1.048 160 K CA 1.460 57.772 56.287 0.041 0.000 0.927 160 K CB -1.106 31.369 32.500 -0.042 0.000 0.712 160 K HN 0.341 nan 8.250 nan 0.000 0.441 161 L N 0.679 121.940 121.223 0.064 0.000 2.083 161 L HA 0.010 4.349 4.340 -0.001 0.000 0.209 161 L C 2.368 179.348 176.870 0.183 0.000 1.083 161 L CA 2.035 56.934 54.840 0.099 0.000 0.752 161 L CB -1.006 41.102 42.059 0.083 0.000 0.899 161 L HN 0.289 nan 8.230 nan 0.000 0.433 162 A N -1.599 121.315 122.820 0.157 0.000 1.978 162 A HA -0.267 4.053 4.320 -0.001 0.000 0.220 162 A C 1.971 179.562 177.584 0.012 0.000 1.170 162 A CA 1.789 53.895 52.037 0.116 0.000 0.636 162 A CB -1.001 18.008 19.000 0.014 0.000 0.810 162 A HN 0.652 nan 8.150 nan 0.000 0.448 163 H N -0.231 118.869 119.070 0.050 0.000 2.559 163 H HA 0.020 4.576 4.556 -0.000 0.000 0.273 163 H C 1.323 176.606 175.328 -0.074 0.000 1.000 163 H CA 0.932 56.980 56.048 -0.000 0.000 1.195 163 H CB 0.076 29.828 29.762 -0.017 0.000 1.368 163 H HN 0.428 nan 8.280 nan 0.000 0.592 164 N N -0.427 118.211 118.700 -0.103 0.000 2.463 164 N HA -0.073 4.666 4.740 -0.001 0.000 0.181 164 N C 0.076 175.260 175.510 -0.543 0.000 1.078 164 N CA 0.765 53.576 53.050 -0.398 0.000 0.902 164 N CB 0.236 38.300 38.487 -0.704 0.000 0.970 164 N HN 0.494 nan 8.380 nan 0.000 0.451 165 Y N -1.339 118.957 120.300 -0.007 0.000 2.527 165 Y HA 0.500 5.050 4.550 -0.001 0.000 0.247 165 Y C 1.155 177.044 175.900 -0.019 0.000 1.138 165 Y CA -0.537 57.555 58.100 -0.012 0.000 1.228 165 Y CB 0.969 39.416 38.460 -0.022 0.000 1.252 165 Y HN -0.162 nan 8.280 nan 0.000 0.531 166 G N 0.162 109.002 108.800 0.067 0.000 2.733 166 G HA2 0.404 4.364 3.960 -0.001 0.000 0.297 166 G HA3 0.404 4.364 3.960 -0.001 0.000 0.297 166 G C -1.646 173.264 174.900 0.016 0.000 1.422 166 G CA -0.839 44.280 45.100 0.033 0.000 0.942 166 G HN 0.013 nan 8.290 nan 0.000 0.510 167 D N -0.331 120.086 120.400 0.029 0.000 2.369 167 D HA 0.064 4.704 4.640 -0.001 0.000 0.241 167 D C 1.089 177.432 176.300 0.071 0.000 1.271 167 D CA -0.375 53.654 54.000 0.048 0.000 0.942 167 D CB 1.105 41.927 40.800 0.038 0.000 1.129 167 D HN 0.458 nan 8.370 nan 0.000 0.476 168 E N -0.501 119.767 120.200 0.113 0.000 2.153 168 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 168 E C 1.873 178.544 176.600 0.117 0.000 0.988 168 E CA 1.082 57.584 56.400 0.170 0.000 0.811 168 E CB -0.194 29.589 29.700 0.138 0.000 0.746 168 E HN 0.577 nan 8.360 nan 0.000 0.466 169 A N 0.773 123.636 122.820 0.073 0.000 1.970 169 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 169 A C 1.686 179.296 177.584 0.044 0.000 1.170 169 A CA 1.240 53.311 52.037 0.057 0.000 0.645 169 A CB -0.119 18.906 19.000 0.041 0.000 0.816 169 A HN 0.157 nan 8.150 nan 0.000 0.447 170 D N 0.188 120.607 120.400 0.033 0.000 2.144 170 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 170 D C 1.851 178.157 176.300 0.010 0.000 0.978 170 D CA 0.855 54.867 54.000 0.020 0.000 0.833 170 D CB -0.152 40.657 40.800 0.016 0.000 0.961 170 D HN 0.316 nan 8.370 nan 0.000 0.470 171 I N 1.103 121.665 120.570 -0.014 0.000 2.286 171 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 171 I C 2.416 178.557 176.117 0.040 0.000 1.115 171 I CA 0.620 61.887 61.300 -0.054 0.000 1.392 171 I CB -1.332 36.483 38.000 -0.309 0.000 1.065 171 I HN -0.120 nan 8.210 nan 0.000 0.418 172 A N 0.858 123.726 122.820 0.079 0.000 1.902 172 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 172 A C 2.455 180.082 177.584 0.071 0.000 1.181 172 A CA 1.827 53.926 52.037 0.104 0.000 0.623 172 A CB -0.548 18.514 19.000 0.103 0.000 0.818 172 A HN 0.291 nan 8.150 nan 0.000 0.443 173 R N -0.214 120.314 120.500 0.046 0.000 2.096 173 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 173 R C 2.163 178.472 176.300 0.016 0.000 1.127 173 R CA 1.869 57.984 56.100 0.025 0.000 0.968 173 R CB -1.576 28.734 30.300 0.017 0.000 0.861 173 R HN 0.568 nan 8.270 nan 0.000 0.440 174 C N -0.878 118.436 119.300 0.023 0.000 2.432 174 C HA -0.021 4.438 4.460 -0.001 0.000 0.277 174 C C 2.502 177.510 174.990 0.031 0.000 1.249 174 C CA 1.012 60.040 59.018 0.016 0.000 1.725 174 C CB -0.928 26.826 27.740 0.023 0.000 2.028 174 C HN 0.397 nan 8.230 nan 0.000 0.477 175 V N 0.761 120.732 119.914 0.094 0.000 2.407 175 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 175 V C 2.460 178.580 176.094 0.043 0.000 1.055 175 V CA 2.371 64.768 62.300 0.162 0.000 1.049 175 V CB -0.818 31.140 31.823 0.226 0.000 0.662 175 V HN 0.604 nan 8.190 nan 0.000 0.455 176 E N -0.073 120.136 120.200 0.015 0.000 2.058 176 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 176 E C 2.234 178.783 176.600 -0.084 0.000 0.997 176 E CA 1.438 57.823 56.400 -0.025 0.000 0.801 176 E CB -0.186 29.508 29.700 -0.010 0.000 0.746 176 E HN 0.513 nan 8.360 nan 0.000 0.450 177 L N 0.263 121.434 121.223 -0.087 0.000 2.072 177 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 177 L C 2.451 179.191 176.870 -0.217 0.000 1.079 177 L CA 0.608 55.376 54.840 -0.120 0.000 0.752 177 L CB -0.289 41.719 42.059 -0.086 0.000 0.906 177 L HN 0.050 nan 8.230 nan 0.000 0.436 178 V N -0.100 119.641 119.914 -0.289 0.000 2.427 178 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 178 V C 2.631 178.195 176.094 -0.884 0.000 1.051 178 V CA 1.768 63.745 62.300 -0.537 0.000 1.048 178 V CB -0.714 30.791 31.823 -0.531 0.000 0.666 178 V HN 0.450 nan 8.190 nan 0.000 0.456 179 R N 0.725 120.740 120.500 -0.808 0.000 2.083 179 R HA -0.182 4.157 4.340 -0.001 0.000 0.237 179 R C 2.294 178.400 176.300 -0.322 0.000 1.137 179 R CA 1.840 57.582 56.100 -0.596 0.000 0.951 179 R CB -0.533 29.686 30.300 -0.135 0.000 0.851 179 R HN 0.451 nan 8.270 nan 0.000 0.434 180 A N 0.631 123.312 122.820 -0.231 0.000 1.908 180 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 180 A C 2.388 179.874 177.584 -0.163 0.000 1.181 180 A CA 1.799 53.745 52.037 -0.152 0.000 0.627 180 A CB -0.896 18.036 19.000 -0.112 0.000 0.818 180 A HN 0.579 nan 8.150 nan 0.000 0.445 181 A N -0.626 122.065 122.820 -0.216 0.000 1.898 181 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 181 A C 1.532 178.996 177.584 -0.200 0.000 1.181 181 A CA 1.149 53.068 52.037 -0.196 0.000 0.620 181 A CB -0.391 18.477 19.000 -0.220 0.000 0.819 181 A HN 0.550 nan 8.150 nan 0.000 0.442 185 L N 1.577 122.803 121.223 0.006 0.000 2.093 185 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 185 L C 2.111 179.032 176.870 0.085 0.000 1.085 185 L CA 0.833 55.711 54.840 0.063 0.000 0.755 185 L CB -0.147 41.978 42.059 0.111 0.000 0.904 185 L HN 0.225 nan 8.230 nan 0.000 0.435 186 I N -0.454 120.154 120.570 0.064 0.000 2.546 186 I HA -0.203 3.967 4.170 -0.001 0.000 0.255 186 I C 2.044 178.150 176.117 -0.018 0.000 1.163 186 I CA 1.460 62.754 61.300 -0.010 0.000 1.457 186 I CB -0.663 37.316 38.000 -0.036 0.000 1.092 186 I HN 0.440 nan 8.210 nan 0.000 0.434 187 Q N 0.045 119.846 119.800 0.000 0.000 2.319 187 Q HA 0.083 4.422 4.340 -0.001 0.000 0.209 187 Q C 0.812 176.821 176.000 0.015 0.000 0.884 187 Q CA -0.118 55.688 55.803 0.005 0.000 0.938 187 Q CB 0.564 29.301 28.738 -0.002 0.000 1.098 187 Q HN 0.436 nan 8.270 nan 0.000 0.517 188 S N 1.001 116.713 115.700 0.020 0.000 2.601 188 S HA 0.373 4.842 4.470 -0.001 0.000 0.271 188 S C -2.573 172.047 174.600 0.033 0.000 1.305 188 S CA -1.534 56.679 58.200 0.021 0.000 1.022 188 S CB 0.870 64.081 63.200 0.018 0.000 0.940 188 S HN -0.171 nan 8.310 nan 0.000 0.525 189 P HA 0.214 nan 4.420 nan 0.000 0.264 189 P C -0.803 176.523 177.300 0.042 0.000 1.183 189 P CA 0.503 63.623 63.100 0.033 0.000 0.763 189 P CB 0.293 32.006 31.700 0.023 0.000 0.807 190 D N 1.442 121.873 120.400 0.052 0.000 2.732 190 D HA 0.120 4.759 4.640 -0.001 0.000 0.229 190 D C 0.433 176.762 176.300 0.048 0.000 1.152 190 D CA -0.326 53.710 54.000 0.060 0.000 0.854 190 D CB 1.861 42.714 40.800 0.088 0.000 1.590 190 D HN -0.056 nan 8.370 nan 0.000 0.468 191 Q N 0.901 120.727 119.800 0.044 0.000 2.339 191 Q HA 0.123 4.463 4.340 -0.001 0.000 0.205 191 Q C 0.064 176.083 176.000 0.032 0.000 0.925 191 Q CA 0.509 56.330 55.803 0.031 0.000 0.898 191 Q CB 0.271 29.025 28.738 0.027 0.000 1.013 191 Q HN 0.511 nan 8.270 nan 0.000 0.504 192 E N 0.112 120.341 120.200 0.049 0.000 2.250 192 E HA 0.505 4.855 4.350 -0.001 0.000 0.269 192 E C -0.918 175.717 176.600 0.059 0.000 1.018 192 E CA -0.642 55.790 56.400 0.052 0.000 0.873 192 E CB 1.223 30.968 29.700 0.074 0.000 1.134 192 E HN 0.080 nan 8.360 nan 0.000 0.403 193 L N 2.112 123.358 121.223 0.039 0.000 2.282 193 L HA 0.431 4.771 4.340 -0.001 0.000 0.288 193 L C -0.915 176.020 176.870 0.108 0.000 1.033 193 L CA -0.045 54.811 54.840 0.027 0.000 0.807 193 L CB 0.415 42.425 42.059 -0.082 0.000 1.209 193 L HN 0.416 nan 8.230 nan 0.000 0.423 194 R N 3.248 123.876 120.500 0.213 0.000 2.781 194 R HA 0.238 4.578 4.340 -0.001 0.000 0.269 194 R C 0.267 176.771 176.300 0.341 0.000 1.025 194 R CA -0.692 55.558 56.100 0.250 0.000 0.914 194 R CB 0.662 31.096 30.300 0.222 0.000 1.236 194 R HN 0.669 nan 8.270 nan 0.000 0.465 195 F N 1.223 121.262 119.950 0.148 0.000 2.126 195 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 195 F C 1.257 176.798 175.800 -0.431 0.000 1.096 195 F CA 2.028 59.999 58.000 -0.049 0.000 1.255 195 F CB 0.190 39.017 39.000 -0.290 0.000 0.997 195 F HN 0.559 nan 8.300 nan 0.000 0.479 196 H N -1.100 117.911 119.070 -0.097 0.000 2.488 196 H HA 0.248 4.804 4.556 -0.001 0.000 0.294 196 H C 0.697 175.795 175.328 -0.384 0.000 1.088 196 H CA 0.054 55.782 56.048 -0.533 0.000 1.086 196 H CB -0.245 29.044 29.762 -0.787 0.000 1.569 196 H HN 0.048 nan 8.280 nan 0.000 0.548 197 S N -0.523 115.176 115.700 -0.002 0.000 2.608 197 S HA 0.368 4.838 4.470 -0.001 0.000 0.261 197 S C 1.250 175.887 174.600 0.061 0.000 1.314 197 S CA -0.321 57.955 58.200 0.126 0.000 0.992 197 S CB 1.451 64.807 63.200 0.259 0.000 0.935 197 S HN 0.335 nan 8.310 nan 0.000 0.564 198 G N 0.144 109.012 108.800 0.114 0.000 2.624 198 G HA2 0.518 4.477 3.960 -0.001 0.000 0.217 198 G HA3 0.518 4.477 3.960 -0.001 0.000 0.217 198 G C 0.147 175.158 174.900 0.184 0.000 1.506 198 G CA -0.726 44.430 45.100 0.094 0.000 1.072 198 G HN 1.039 nan 8.290 nan 0.000 0.568 199 I N -1.684 118.957 120.570 0.119 0.000 2.607 199 I HA 0.486 4.656 4.170 -0.001 0.000 0.305 199 I C -2.632 173.525 176.117 0.067 0.000 0.995 199 I CA -2.517 58.851 61.300 0.114 0.000 1.148 199 I CB 1.984 40.035 38.000 0.085 0.000 1.323 199 I HN 0.117 nan 8.210 nan 0.000 0.461 200 P HA 0.177 nan 4.420 nan 0.000 0.269 200 P C -0.105 177.203 177.300 0.014 0.000 1.211 200 P CA 1.134 64.243 63.100 0.015 0.000 0.781 200 P CB 0.207 31.901 31.700 -0.009 0.000 0.877 201 Q N 0.000 119.806 119.800 0.010 0.000 2.315 201 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 201 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 201 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 201 Q HN 0.000 nan 8.270 nan 0.000 0.481