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 2b76_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 2 E N -0.227 119.950 120.200 -0.039 0.000 2.311 2 E HA 0.429 4.776 4.350 -0.005 0.000 0.281 2 E C -1.355 175.203 176.600 -0.070 0.000 0.905 2 E CA -0.289 56.086 56.400 -0.042 0.000 0.778 2 E CB 2.029 31.709 29.700 -0.033 0.000 1.240 2 E HN 0.637 nan 8.360 nan 0.000 0.410 3 M N 3.102 122.653 119.600 -0.082 0.000 2.188 3 M HA 0.318 4.795 4.480 -0.005 0.000 0.357 3 M C -0.361 175.831 176.300 -0.181 0.000 1.204 3 M CA -0.274 54.942 55.300 -0.140 0.000 1.095 3 M CB 0.558 33.086 32.600 -0.120 0.000 1.604 3 M HN 0.319 nan 8.290 nan 0.000 0.464 4 K N 2.704 122.913 120.400 -0.318 0.000 2.402 4 K HA -0.031 4.286 4.320 -0.005 0.000 0.265 4 K C -0.747 175.718 176.600 -0.226 0.000 0.978 4 K CA 0.743 56.811 56.287 -0.365 0.000 0.913 4 K CB 0.255 32.292 32.500 -0.770 0.000 0.954 4 K HN 0.592 nan 8.250 nan 0.000 0.511 5 N N 0.689 119.385 118.700 -0.007 0.000 2.448 5 N HA 0.296 5.033 4.740 -0.005 0.000 0.279 5 N C -1.765 173.915 175.510 0.283 0.000 1.025 5 N CA -0.529 52.604 53.050 0.139 0.000 0.898 5 N CB 0.934 39.459 38.487 0.063 0.000 1.303 5 N HN 0.260 nan 8.380 nan 0.000 0.495 6 L N 1.796 123.204 121.223 0.309 0.000 2.375 6 L HA 0.580 4.917 4.340 -0.005 0.000 0.268 6 L C -0.352 176.563 176.870 0.075 0.000 1.058 6 L CA -0.466 54.437 54.840 0.106 0.000 0.803 6 L CB 1.062 43.010 42.059 -0.185 0.000 1.212 6 L HN 0.425 nan 8.230 nan 0.000 0.451 7 K N 4.143 124.587 120.400 0.073 0.000 2.527 7 K HA 0.475 4.792 4.320 -0.005 0.000 0.240 7 K C -1.248 175.435 176.600 0.138 0.000 0.989 7 K CA -0.326 56.030 56.287 0.114 0.000 0.985 7 K CB 0.376 32.945 32.500 0.115 0.000 1.221 7 K HN 0.610 nan 8.250 nan 0.000 0.458 8 I N 2.726 123.371 120.570 0.125 0.000 2.519 8 I HA 0.110 4.277 4.170 -0.005 0.000 0.287 8 I C 0.209 176.370 176.117 0.074 0.000 1.047 8 I CA -0.238 61.111 61.300 0.082 0.000 1.381 8 I CB 1.292 39.304 38.000 0.021 0.000 1.417 8 I HN 0.624 nan 8.210 nan 0.000 0.540 9 E N 6.212 126.384 120.200 -0.047 0.000 2.114 9 E HA 0.471 4.818 4.350 -0.005 0.000 0.266 9 E C -1.658 174.812 176.600 -0.217 0.000 0.896 9 E CA -0.574 55.627 56.400 -0.333 0.000 0.750 9 E CB 1.305 30.766 29.700 -0.398 0.000 1.121 9 E HN 0.367 nan 8.360 nan 0.000 0.413 10 V N 4.413 124.230 119.914 -0.161 0.000 2.555 10 V HA 0.290 4.407 4.120 -0.005 0.000 0.302 10 V C -0.095 175.931 176.094 -0.114 0.000 1.038 10 V CA -1.035 61.205 62.300 -0.100 0.000 0.887 10 V CB 1.721 33.507 31.823 -0.062 0.000 0.991 10 V HN 0.508 nan 8.190 nan 0.000 0.434 11 V N 5.755 125.604 119.914 -0.107 0.000 2.372 11 V HA 0.355 4.472 4.120 -0.005 0.000 0.261 11 V C 0.566 176.597 176.094 -0.105 0.000 1.055 11 V CA -0.585 61.649 62.300 -0.111 0.000 0.930 11 V CB 0.026 31.806 31.823 -0.072 0.000 1.031 11 V HN 0.797 nan 8.190 nan 0.000 0.479 12 R N 3.944 124.312 120.500 -0.220 0.000 2.500 12 R HA 0.537 4.874 4.340 -0.005 0.000 0.275 12 R C -0.996 175.188 176.300 -0.194 0.000 1.051 12 R CA -0.690 55.274 56.100 -0.227 0.000 1.088 12 R CB 1.416 31.535 30.300 -0.301 0.000 1.063 12 R HN 0.703 nan 8.270 nan 0.000 0.511 13 Y N 1.473 121.687 120.300 -0.143 0.000 2.278 13 Y HA 0.219 4.766 4.550 -0.005 0.000 0.328 13 Y C -1.756 174.158 175.900 0.024 0.000 1.166 13 Y CA -1.126 56.948 58.100 -0.043 0.000 1.211 13 Y CB 0.863 39.314 38.460 -0.016 0.000 1.167 13 Y HN 0.647 nan 8.280 nan 0.000 0.434 14 N N 7.460 125.549 118.700 -1.017 0.000 2.405 14 N HA 0.486 5.223 4.740 -0.005 0.000 0.299 14 N C -2.315 172.559 175.510 -1.060 0.000 1.075 14 N CA -2.591 49.953 53.050 -0.843 0.000 0.884 14 N CB 2.649 40.957 38.487 -0.298 0.000 1.194 14 N HN 0.370 nan 8.380 nan 0.000 0.491 15 P HA -0.035 nan 4.420 nan 0.000 0.221 15 P C 0.579 177.807 177.300 -0.120 0.000 1.150 15 P CA 1.050 64.044 63.100 -0.177 0.000 0.800 15 P CB 0.597 32.339 31.700 0.069 0.000 0.787 16 E N -0.812 119.314 120.200 -0.124 0.000 2.299 16 E HA -0.016 4.331 4.350 -0.005 0.000 0.193 16 E C 1.352 177.924 176.600 -0.047 0.000 0.998 16 E CA 0.458 56.827 56.400 -0.051 0.000 0.851 16 E CB 0.269 29.947 29.700 -0.037 0.000 0.795 16 E HN 0.045 nan 8.360 nan 0.000 0.492 17 V N 0.293 120.156 119.914 -0.085 0.000 3.430 17 V HA -0.004 4.113 4.120 -0.005 0.000 0.211 17 V C 0.482 176.548 176.094 -0.047 0.000 1.173 17 V CA 0.007 62.274 62.300 -0.055 0.000 1.310 17 V CB -0.232 31.563 31.823 -0.047 0.000 1.361 17 V HN 0.073 nan 8.190 nan 0.000 0.512 18 D N 0.839 121.194 120.400 -0.075 0.000 2.364 18 D HA 0.038 4.675 4.640 -0.005 0.000 0.236 18 D C 0.638 176.982 176.300 0.074 0.000 1.221 18 D CA 0.842 54.846 54.000 0.006 0.000 0.891 18 D CB 1.302 42.152 40.800 0.082 0.000 1.190 18 D HN 0.311 nan 8.370 nan 0.000 0.449 19 T N -1.770 112.873 114.554 0.148 0.000 3.001 19 T HA 0.389 4.736 4.350 -0.005 0.000 0.251 19 T C -0.144 174.714 174.700 0.263 0.000 1.040 19 T CA 0.187 62.397 62.100 0.184 0.000 0.985 19 T CB 0.190 69.121 68.868 0.105 0.000 1.011 19 T HN 0.549 nan 8.240 nan 0.000 0.509 20 A N 1.714 124.723 122.820 0.314 0.000 2.594 20 A HA 0.772 5.089 4.320 -0.005 0.000 0.295 20 A C -2.981 174.846 177.584 0.405 0.000 1.071 20 A CA -1.612 50.593 52.037 0.280 0.000 0.685 20 A CB 0.973 20.057 19.000 0.141 0.000 1.285 20 A HN 0.136 nan 8.150 nan 0.000 0.405 21 P HA 0.362 nan 4.420 nan 0.000 0.270 21 P C -0.807 176.640 177.300 0.245 0.000 1.221 21 P CA 0.706 63.974 63.100 0.279 0.000 0.788 21 P CB 0.100 31.831 31.700 0.052 0.000 0.904 22 H N -3.177 115.967 119.070 0.124 0.000 3.037 22 H HA 0.611 5.164 4.556 -0.005 0.000 0.355 22 H C -0.684 174.664 175.328 0.032 0.000 1.263 22 H CA -0.956 55.135 56.048 0.072 0.000 1.129 22 H CB 0.117 29.924 29.762 0.075 0.000 1.861 22 H HN 0.125 nan 8.280 nan 0.000 0.546 23 S N 0.214 115.987 115.700 0.123 0.000 2.606 23 S HA 0.705 5.172 4.470 -0.005 0.000 0.257 23 S C -0.078 174.493 174.600 -0.048 0.000 1.327 23 S CA 0.248 58.419 58.200 -0.048 0.000 0.984 23 S CB 0.569 63.727 63.200 -0.070 0.000 0.941 23 S HN 1.016 nan 8.310 nan 0.000 0.576 24 A N 0.462 123.049 122.820 -0.388 0.000 2.594 24 A HA 0.656 4.972 4.320 -0.005 0.000 0.296 24 A C -1.938 175.212 177.584 -0.723 0.000 1.056 24 A CA -0.725 51.127 52.037 -0.308 0.000 0.693 24 A CB 0.698 19.657 19.000 -0.067 0.000 1.278 24 A HN 0.515 nan 8.150 nan 0.000 0.408 25 F N 0.899 120.613 119.950 -0.393 0.000 2.507 25 F HA 0.659 5.184 4.527 -0.005 0.000 0.328 25 F C -0.717 174.752 175.800 -0.551 0.000 1.136 25 F CA -0.279 57.523 58.000 -0.329 0.000 0.930 25 F CB 1.789 40.703 39.000 -0.144 0.000 1.166 25 F HN 0.520 nan 8.300 nan 0.000 0.436 26 Y N 0.765 121.155 120.300 0.150 0.000 2.468 26 Y HA 0.452 4.999 4.550 -0.005 0.000 0.342 26 Y C -0.063 175.898 175.900 0.103 0.000 1.021 26 Y CA -1.036 57.130 58.100 0.111 0.000 1.079 26 Y CB 1.738 40.234 38.460 0.060 0.000 1.226 26 Y HN 0.454 nan 8.280 nan 0.000 0.460 27 E N 2.315 122.650 120.200 0.225 0.000 2.092 27 E HA 0.475 4.822 4.350 -0.005 0.000 0.271 27 E C -1.468 175.179 176.600 0.079 0.000 0.919 27 E CA -0.540 55.943 56.400 0.138 0.000 0.760 27 E CB 1.427 31.190 29.700 0.106 0.000 1.106 27 E HN 0.385 nan 8.360 nan 0.000 0.408 28 V N 5.485 125.405 119.914 0.011 0.000 2.435 28 V HA 0.369 4.485 4.120 -0.005 0.000 0.290 28 V C -2.014 174.004 176.094 -0.126 0.000 1.030 28 V CA -2.063 60.136 62.300 -0.168 0.000 0.881 28 V CB 1.300 33.028 31.823 -0.157 0.000 0.983 28 V HN 0.599 nan 8.190 nan 0.000 0.445 29 P HA 0.288 nan 4.420 nan 0.000 0.271 29 P C -1.460 175.836 177.300 -0.005 0.000 1.218 29 P CA 0.191 63.192 63.100 -0.165 0.000 0.780 29 P CB 0.727 32.276 31.700 -0.252 0.000 0.901 30 Y N -0.214 120.021 120.300 -0.108 0.000 2.662 30 Y HA 0.615 5.162 4.550 -0.005 0.000 0.334 30 Y C -1.932 173.948 175.900 -0.033 0.000 1.185 30 Y CA -1.148 56.912 58.100 -0.067 0.000 1.074 30 Y CB 0.932 39.361 38.460 -0.052 0.000 1.330 30 Y HN 0.422 nan 8.280 nan 0.000 0.458 31 D N 1.389 121.821 120.400 0.053 0.000 2.592 31 D HA 0.507 5.144 4.640 -0.005 0.000 0.263 31 D C 0.275 176.652 176.300 0.128 0.000 1.132 31 D CA -0.461 53.516 54.000 -0.037 0.000 0.996 31 D CB 1.355 42.121 40.800 -0.057 0.000 1.442 31 D HN 1.000 nan 8.370 nan 0.000 0.486 32 A N -0.623 122.230 122.820 0.054 0.000 2.285 32 A HA 0.030 4.347 4.320 -0.005 0.000 0.214 32 A C 1.424 178.972 177.584 -0.061 0.000 1.188 32 A CA 2.081 54.139 52.037 0.036 0.000 0.707 32 A CB -1.175 17.822 19.000 -0.005 0.000 0.771 32 A HN 0.710 nan 8.150 nan 0.000 0.488 33 T N -5.677 108.851 114.554 -0.043 0.000 3.004 33 T HA 0.153 4.500 4.350 -0.005 0.000 0.266 33 T C 0.538 175.225 174.700 -0.021 0.000 0.986 33 T CA 0.403 62.419 62.100 -0.140 0.000 0.902 33 T CB -0.261 68.553 68.868 -0.089 0.000 1.118 33 T HN 0.078 nan 8.240 nan 0.000 0.522 34 T N 4.208 118.824 114.554 0.103 0.000 2.793 34 T HA 0.379 4.726 4.350 -0.005 0.000 0.289 34 T C 0.510 175.382 174.700 0.288 0.000 0.956 34 T CA 0.071 62.272 62.100 0.168 0.000 1.177 34 T CB 0.308 69.286 68.868 0.183 0.000 0.897 34 T HN 0.688 nan 8.240 nan 0.000 0.533 35 S N 3.659 119.515 115.700 0.261 0.000 2.713 35 S HA 0.410 4.877 4.470 -0.005 0.000 0.283 35 S C 1.246 175.829 174.600 -0.027 0.000 1.161 35 S CA -1.042 57.278 58.200 0.199 0.000 0.999 35 S CB 0.933 64.253 63.200 0.200 0.000 1.039 35 S HN 0.448 nan 8.310 nan 0.000 0.548 36 L N 0.876 122.010 121.223 -0.149 0.000 2.083 36 L HA 0.032 4.369 4.340 -0.005 0.000 0.209 36 L C 2.051 178.804 176.870 -0.195 0.000 1.083 36 L CA 1.617 56.336 54.840 -0.202 0.000 0.752 36 L CB -1.188 40.715 42.059 -0.261 0.000 0.899 36 L HN 0.797 nan 8.230 nan 0.000 0.433 37 L N -0.227 120.904 121.223 -0.152 0.000 1.989 37 L HA -0.232 4.105 4.340 -0.005 0.000 0.211 37 L C 2.227 178.987 176.870 -0.183 0.000 1.071 37 L CA 1.997 56.739 54.840 -0.164 0.000 0.749 37 L CB -1.370 40.659 42.059 -0.051 0.000 0.890 37 L HN 0.362 nan 8.230 nan 0.000 0.431 38 D N -0.297 120.047 120.400 -0.094 0.000 2.133 38 D HA -0.243 4.394 4.640 -0.005 0.000 0.192 38 D C 2.045 178.306 176.300 -0.066 0.000 1.001 38 D CA 1.902 55.865 54.000 -0.061 0.000 0.844 38 D CB 0.014 40.824 40.800 0.016 0.000 0.944 38 D HN 0.523 nan 8.370 nan 0.000 0.447 39 A N 0.798 123.566 122.820 -0.087 0.000 1.873 39 A HA -0.112 4.205 4.320 -0.005 0.000 0.215 39 A C 2.535 180.043 177.584 -0.127 0.000 1.186 39 A CA 0.784 52.772 52.037 -0.082 0.000 0.616 39 A CB -0.814 18.116 19.000 -0.116 0.000 0.823 39 A HN 0.240 nan 8.150 nan 0.000 0.442 40 L N -0.530 120.532 121.223 -0.269 0.000 2.051 40 L HA -0.253 4.084 4.340 -0.005 0.000 0.214 40 L C 2.788 179.479 176.870 -0.299 0.000 1.076 40 L CA 1.348 55.914 54.840 -0.457 0.000 0.758 40 L CB -1.044 40.488 42.059 -0.878 0.000 0.890 40 L HN 0.534 nan 8.230 nan 0.000 0.433 41 G N -1.094 107.589 108.800 -0.196 0.000 2.453 41 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.215 41 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.215 41 G C 1.445 176.330 174.900 -0.025 0.000 1.201 41 G CA 0.906 45.947 45.100 -0.098 0.000 0.784 41 G HN 0.360 nan 8.290 nan 0.000 0.545 42 Y N 1.526 121.762 120.300 -0.107 0.000 2.139 42 Y HA -0.241 4.306 4.550 -0.005 0.000 0.282 42 Y C 2.660 178.520 175.900 -0.067 0.000 1.179 42 Y CA 1.681 59.742 58.100 -0.063 0.000 1.161 42 Y CB -0.098 38.338 38.460 -0.040 0.000 0.970 42 Y HN 0.200 nan 8.280 nan 0.000 0.511 43 I N 0.328 120.971 120.570 0.122 0.000 2.076 43 I HA -0.359 3.808 4.170 -0.005 0.000 0.237 43 I C 2.512 178.564 176.117 -0.108 0.000 1.059 43 I CA 2.198 63.477 61.300 -0.034 0.000 1.317 43 I CB -0.770 37.047 38.000 -0.304 0.000 1.037 43 I HN 0.181 nan 8.210 nan 0.000 0.398 44 K N 0.869 121.217 120.400 -0.086 0.000 2.148 44 K HA -0.212 4.105 4.320 -0.005 0.000 0.204 44 K C 1.756 178.316 176.600 -0.066 0.000 1.050 44 K CA 1.556 57.816 56.287 -0.045 0.000 0.942 44 K CB -0.093 32.437 32.500 0.049 0.000 0.724 44 K HN 0.257 nan 8.250 nan 0.000 0.446 45 D N 0.903 121.241 120.400 -0.104 0.000 2.117 45 D HA -0.129 4.508 4.640 -0.005 0.000 0.197 45 D C 0.911 177.102 176.300 -0.182 0.000 0.987 45 D CA 1.314 55.230 54.000 -0.140 0.000 0.829 45 D CB 0.067 40.767 40.800 -0.165 0.000 0.961 45 D HN 0.582 nan 8.370 nan 0.000 0.460 46 N N -0.744 117.796 118.700 -0.266 0.000 2.116 46 N HA 0.059 4.796 4.740 -0.005 0.000 0.230 46 N C 1.004 176.457 175.510 -0.095 0.000 1.326 46 N CA 0.127 53.047 53.050 -0.216 0.000 0.867 46 N CB 0.795 39.099 38.487 -0.304 0.000 1.174 46 N HN 0.135 nan 8.380 nan 0.000 0.506 47 L N -2.980 118.229 121.223 -0.023 0.000 3.076 47 L HA 0.647 4.984 4.340 -0.005 0.000 0.271 47 L C 0.379 177.322 176.870 0.122 0.000 1.152 47 L CA -0.215 54.681 54.840 0.093 0.000 0.996 47 L CB 0.592 42.782 42.059 0.217 0.000 1.453 47 L HN 0.063 nan 8.230 nan 0.000 0.571 48 A N 0.685 123.532 122.820 0.045 0.000 2.872 48 A HA 0.654 4.971 4.320 -0.005 0.000 0.305 48 A C -2.292 175.286 177.584 -0.010 0.000 1.171 48 A CA -0.641 51.421 52.037 0.041 0.000 0.782 48 A CB 0.541 19.550 19.000 0.016 0.000 1.329 48 A HN -0.067 nan 8.150 nan 0.000 0.432 49 P HA -0.163 nan 4.420 nan 0.000 0.220 49 P C 0.811 178.116 177.300 0.008 0.000 1.148 49 P CA 1.619 64.718 63.100 -0.002 0.000 0.803 49 P CB 0.233 31.933 31.700 -0.000 0.000 0.782 50 D N -0.299 120.113 120.400 0.020 0.000 2.312 50 D HA -0.095 4.542 4.640 -0.005 0.000 0.211 50 D C 0.747 177.062 176.300 0.027 0.000 0.964 50 D CA 0.033 54.047 54.000 0.023 0.000 0.877 50 D CB -0.889 39.931 40.800 0.034 0.000 0.924 50 D HN 0.023 nan 8.370 nan 0.000 0.515 51 L N 1.821 123.060 121.223 0.026 0.000 2.499 51 L HA 0.213 4.550 4.340 -0.005 0.000 0.273 51 L C -0.408 176.534 176.870 0.120 0.000 1.195 51 L CA 0.042 54.917 54.840 0.058 0.000 0.882 51 L CB 0.714 42.780 42.059 0.012 0.000 1.133 51 L HN 0.070 nan 8.230 nan 0.000 0.483 52 S N 4.670 120.449 115.700 0.132 0.000 2.542 52 S HA 0.901 5.368 4.470 -0.005 0.000 0.293 52 S C -1.061 173.647 174.600 0.180 0.000 1.089 52 S CA -0.588 57.637 58.200 0.042 0.000 0.961 52 S CB 1.709 64.900 63.200 -0.014 0.000 1.062 52 S HN 0.715 nan 8.310 nan 0.000 0.483 53 Y N -1.712 118.622 120.300 0.057 0.000 2.741 53 Y HA 0.644 5.191 4.550 -0.004 0.000 0.339 53 Y C -1.335 174.659 175.900 0.157 0.000 1.226 53 Y CA -1.547 56.594 58.100 0.069 0.000 1.072 53 Y CB 0.686 39.163 38.460 0.029 0.000 1.331 53 Y HN 0.608 nan 8.280 nan 0.000 0.453 54 R N 2.208 122.882 120.500 0.291 0.000 2.312 54 R HA 0.538 4.875 4.340 -0.005 0.000 0.311 54 R C -1.352 175.177 176.300 0.383 0.000 1.004 54 R CA -0.412 55.813 56.100 0.209 0.000 0.902 54 R CB 1.334 31.682 30.300 0.080 0.000 1.073 54 R HN 0.882 nan 8.270 nan 0.000 0.457 55 W N 0.340 121.660 121.300 0.033 0.000 3.173 55 W HA 0.330 4.988 4.660 -0.004 0.000 0.313 55 W C -1.231 175.298 176.519 0.017 0.000 1.228 55 W CA -0.815 56.564 57.345 0.056 0.000 1.185 55 W CB 0.715 30.258 29.460 0.138 0.000 1.390 55 W HN 0.602 nan 8.180 nan 0.000 0.568 56 S N 0.249 115.787 115.700 -0.270 0.000 5.096 56 S HA -0.040 4.426 4.470 -0.005 0.000 0.162 56 S C 1.586 176.101 174.600 -0.142 0.000 1.106 56 S CA 1.427 59.326 58.200 -0.502 0.000 1.330 56 S CB -0.812 62.173 63.200 -0.358 0.000 1.881 56 S HN 1.060 nan 8.310 nan 0.000 0.584 57 C N 3.127 122.415 119.300 -0.020 0.000 2.435 57 C HA 0.434 4.891 4.460 -0.005 0.000 0.279 57 C C 1.696 176.751 174.990 0.108 0.000 1.321 57 C CA 1.184 60.221 59.018 0.031 0.000 1.752 57 C CB -1.706 26.049 27.740 0.024 0.000 1.959 57 C HN 0.820 nan 8.230 nan 0.000 0.500 58 R N -0.075 120.533 120.500 0.179 0.000 3.922 58 R HA -0.218 4.119 4.340 -0.005 0.000 0.447 58 R C 0.611 176.995 176.300 0.139 0.000 1.035 58 R CA 1.642 57.864 56.100 0.204 0.000 1.289 58 R CB -2.086 28.351 30.300 0.228 0.000 1.906 58 R HN 0.884 nan 8.270 nan 0.000 0.540 59 M N -3.503 116.161 119.600 0.106 0.000 3.181 59 M HA 0.550 5.027 4.480 -0.005 0.000 0.422 59 M C 0.332 176.674 176.300 0.071 0.000 1.481 59 M CA 0.279 55.634 55.300 0.091 0.000 0.783 59 M CB 1.496 34.143 32.600 0.078 0.000 1.437 59 M HN 0.120 nan 8.290 nan 0.000 0.505 60 A N 0.939 123.797 122.820 0.063 0.000 2.640 60 A HA -0.165 4.152 4.320 -0.005 0.000 0.300 60 A C 0.707 178.310 177.584 0.032 0.000 1.499 60 A CA 1.101 53.162 52.037 0.039 0.000 0.759 60 A CB -1.786 17.232 19.000 0.031 0.000 1.048 60 A HN 0.757 nan 8.150 nan 0.000 0.450 61 I N -1.592 118.998 120.570 0.033 0.000 4.033 61 I HA -0.068 4.099 4.170 -0.005 0.000 0.296 61 I C 2.486 178.613 176.117 0.016 0.000 1.210 61 I CA 1.369 62.684 61.300 0.024 0.000 1.341 61 I CB -0.065 37.951 38.000 0.026 0.000 1.369 61 I HN 0.929 nan 8.210 nan 0.000 0.453 62 C N 0.802 120.110 119.300 0.014 0.000 2.450 62 C HA 0.282 4.739 4.460 -0.005 0.000 0.279 62 C C 1.800 176.793 174.990 0.005 0.000 1.335 62 C CA 0.489 59.508 59.018 0.001 0.000 1.749 62 C CB -0.982 26.748 27.740 -0.017 0.000 1.963 62 C HN 0.699 nan 8.230 nan 0.000 0.501 63 G N 0.362 109.169 108.800 0.012 0.000 2.132 63 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.228 63 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.228 63 G C 0.728 175.632 174.900 0.008 0.000 1.000 63 G CA 0.578 45.685 45.100 0.012 0.000 0.693 63 G HN 0.625 nan 8.290 nan 0.000 0.515 64 S N -0.992 114.715 115.700 0.012 0.000 2.475 64 S HA 0.010 4.477 4.470 -0.005 0.000 0.224 64 S C 2.318 176.945 174.600 0.046 0.000 1.042 64 S CA 1.041 59.249 58.200 0.013 0.000 0.935 64 S CB 0.013 63.209 63.200 -0.007 0.000 0.801 64 S HN 1.411 nan 8.310 nan 0.000 0.509 65 C N 2.917 122.263 119.300 0.077 0.000 2.509 65 C HA 0.528 4.985 4.460 -0.005 0.000 0.301 65 C C 1.352 176.364 174.990 0.036 0.000 1.317 65 C CA -1.484 57.597 59.018 0.106 0.000 1.667 65 C CB -2.063 25.767 27.740 0.150 0.000 1.717 65 C HN 0.331 nan 8.230 nan 0.000 0.595 66 G N 1.703 110.506 108.800 0.005 0.000 2.432 66 G HA2 0.463 4.420 3.960 -0.005 0.000 0.239 66 G HA3 0.463 4.420 3.960 -0.005 0.000 0.239 66 G C -0.417 174.474 174.900 -0.015 0.000 1.291 66 G CA 0.504 45.592 45.100 -0.020 0.000 0.863 66 G HN 0.892 nan 8.290 nan 0.000 0.560 67 M N 0.920 120.503 119.600 -0.028 0.000 3.604 67 M HA 0.574 5.051 4.480 -0.005 0.000 0.301 67 M C -1.277 175.006 176.300 -0.028 0.000 1.414 67 M CA -1.059 54.227 55.300 -0.023 0.000 0.860 67 M CB 1.658 34.233 32.600 -0.042 0.000 1.797 67 M HN 0.261 nan 8.290 nan 0.000 0.489 68 M N 2.187 121.772 119.600 -0.026 0.000 2.336 68 M HA 0.657 5.134 4.480 -0.005 0.000 0.342 68 M C -1.135 175.134 176.300 -0.051 0.000 1.128 68 M CA -0.762 54.526 55.300 -0.020 0.000 1.016 68 M CB 1.541 34.144 32.600 0.005 0.000 1.665 68 M HN 0.537 nan 8.290 nan 0.000 0.445 69 V N 3.800 123.688 119.914 -0.042 0.000 2.443 69 V HA 0.289 4.406 4.120 -0.005 0.000 0.293 69 V C -0.062 176.054 176.094 0.037 0.000 1.021 69 V CA -0.805 61.449 62.300 -0.076 0.000 0.848 69 V CB 1.341 33.057 31.823 -0.178 0.000 0.998 69 V HN 0.962 nan 8.190 nan 0.000 0.424 70 N N 5.013 123.739 118.700 0.044 0.000 2.705 70 N HA -0.216 4.521 4.740 -0.005 0.000 0.255 70 N C 0.799 176.358 175.510 0.081 0.000 1.008 70 N CA 1.124 54.229 53.050 0.091 0.000 0.742 70 N CB -0.979 37.616 38.487 0.180 0.000 0.906 70 N HN 0.911 nan 8.380 nan 0.000 0.541 71 N N -3.413 115.321 118.700 0.056 0.000 2.936 71 N HA -0.199 4.538 4.740 -0.005 0.000 0.236 71 N C -0.613 174.951 175.510 0.089 0.000 0.930 71 N CA 1.380 54.467 53.050 0.061 0.000 0.966 71 N CB -0.825 37.695 38.487 0.055 0.000 1.090 71 N HN 0.294 nan 8.380 nan 0.000 0.592 72 V N 1.341 121.311 119.914 0.092 0.000 2.630 72 V HA 0.501 4.618 4.120 -0.005 0.000 0.305 72 V C -2.011 174.119 176.094 0.059 0.000 1.046 72 V CA -1.409 60.960 62.300 0.114 0.000 0.934 72 V CB 1.839 33.737 31.823 0.126 0.000 1.003 72 V HN -0.087 nan 8.190 nan 0.000 0.451 73 P HA 0.433 nan 4.420 nan 0.000 0.276 73 P C -0.865 176.413 177.300 -0.037 0.000 1.235 73 P CA -0.231 62.860 63.100 -0.014 0.000 0.772 73 P CB 1.161 32.829 31.700 -0.052 0.000 0.871 74 K N 1.573 121.946 120.400 -0.046 0.000 2.507 74 K HA 0.530 4.847 4.320 -0.005 0.000 0.284 74 K C -0.900 175.656 176.600 -0.073 0.000 1.038 74 K CA -0.907 55.340 56.287 -0.066 0.000 0.903 74 K CB 1.536 33.993 32.500 -0.072 0.000 1.531 74 K HN 0.306 nan 8.250 nan 0.000 0.430 75 L N 2.137 123.310 121.223 -0.084 0.000 2.264 75 L HA 0.300 4.637 4.340 -0.005 0.000 0.289 75 L C 1.145 177.955 176.870 -0.101 0.000 1.044 75 L CA -0.311 54.487 54.840 -0.069 0.000 0.807 75 L CB 1.403 43.430 42.059 -0.052 0.000 1.192 75 L HN 0.926 nan 8.230 nan 0.000 0.425 76 A N 2.331 125.100 122.820 -0.086 0.000 2.032 76 A HA -0.243 4.074 4.320 -0.005 0.000 0.221 76 A C 2.299 179.811 177.584 -0.121 0.000 1.165 76 A CA 1.981 53.941 52.037 -0.129 0.000 0.645 76 A CB -0.730 18.204 19.000 -0.110 0.000 0.807 76 A HN 0.993 nan 8.150 nan 0.000 0.453 77 C N -0.617 118.648 119.300 -0.057 0.000 2.385 77 C HA -0.087 4.370 4.460 -0.005 0.000 0.275 77 C C 1.776 176.733 174.990 -0.055 0.000 1.207 77 C CA 1.649 60.663 59.018 -0.007 0.000 1.760 77 C CB -0.647 27.108 27.740 0.026 0.000 2.051 77 C HN 0.532 nan 8.230 nan 0.000 0.467 78 K N 0.647 120.954 120.400 -0.156 0.000 3.237 78 K HA 0.229 4.546 4.320 -0.005 0.000 0.197 78 K C -1.080 175.158 176.600 -0.604 0.000 1.133 78 K CA 0.067 56.167 56.287 -0.311 0.000 0.944 78 K CB 0.186 32.611 32.500 -0.125 0.000 0.952 78 K HN 0.446 nan 8.250 nan 0.000 0.515 79 T N 1.427 115.533 114.554 -0.747 0.000 2.879 79 T HA 0.463 4.810 4.350 -0.005 0.000 0.290 79 T C -0.864 173.366 174.700 -0.783 0.000 0.993 79 T CA -0.370 61.343 62.100 -0.645 0.000 0.975 79 T CB 0.598 69.240 68.868 -0.376 0.000 0.981 79 T HN 0.081 nan 8.240 nan 0.000 0.439 80 F N 1.874 121.852 119.950 0.046 0.000 2.450 80 F HA 0.444 4.968 4.527 -0.005 0.000 0.332 80 F C 1.555 177.369 175.800 0.024 0.000 1.093 80 F CA -1.241 56.776 58.000 0.027 0.000 1.003 80 F CB 1.111 40.144 39.000 0.055 0.000 1.151 80 F HN 0.364 nan 8.300 nan 0.000 0.474 81 L N 2.082 123.372 121.223 0.111 0.000 2.127 81 L HA -0.188 4.149 4.340 -0.005 0.000 0.211 81 L C 2.649 179.480 176.870 -0.065 0.000 1.089 81 L CA 1.278 56.041 54.840 -0.127 0.000 0.757 81 L CB -0.588 41.191 42.059 -0.467 0.000 0.899 81 L HN 0.695 nan 8.230 nan 0.000 0.434 82 R N -0.180 120.387 120.500 0.112 0.000 2.170 82 R HA -0.172 4.165 4.340 -0.005 0.000 0.242 82 R C 0.724 177.105 176.300 0.136 0.000 1.145 82 R CA 1.641 57.837 56.100 0.160 0.000 0.984 82 R CB -0.589 29.826 30.300 0.191 0.000 0.869 82 R HN 0.365 nan 8.270 nan 0.000 0.455 83 D N -0.226 120.293 120.400 0.199 0.000 2.328 83 D HA -0.003 4.634 4.640 -0.005 0.000 0.226 83 D C -0.367 175.814 176.300 -0.198 0.000 1.066 83 D CA 0.550 54.570 54.000 0.033 0.000 0.861 83 D CB 0.253 41.056 40.800 0.006 0.000 0.912 83 D HN 0.346 nan 8.370 nan 0.000 0.521 84 Y N -0.120 120.157 120.300 -0.039 0.000 2.614 84 Y HA 0.061 4.608 4.550 -0.005 0.000 0.296 84 Y C 1.798 177.663 175.900 -0.057 0.000 0.942 84 Y CA -0.577 57.494 58.100 -0.048 0.000 1.111 84 Y CB 0.229 38.649 38.460 -0.067 0.000 1.182 84 Y HN -0.156 nan 8.280 nan 0.000 0.624 85 T N -3.694 110.893 114.554 0.055 0.000 2.821 85 T HA -0.141 4.206 4.350 -0.005 0.000 0.267 85 T C 0.978 175.710 174.700 0.055 0.000 1.046 85 T CA 1.808 63.940 62.100 0.054 0.000 1.139 85 T CB -0.025 68.882 68.868 0.065 0.000 0.871 85 T HN 0.155 nan 8.240 nan 0.000 0.454 86 D N 1.742 122.166 120.400 0.040 0.000 2.352 86 D HA 0.433 5.070 4.640 -0.005 0.000 0.232 86 D C 0.993 177.330 176.300 0.061 0.000 1.055 86 D CA 0.906 54.929 54.000 0.040 0.000 0.891 86 D CB -0.179 40.632 40.800 0.019 0.000 0.897 86 D HN 0.824 nan 8.370 nan 0.000 0.529 87 G N 0.042 108.895 108.800 0.088 0.000 2.379 87 G HA2 0.139 4.096 3.960 -0.005 0.000 0.609 87 G HA3 0.139 4.096 3.960 -0.005 0.000 0.609 87 G C -1.379 173.612 174.900 0.152 0.000 1.484 87 G CA -0.950 44.214 45.100 0.108 0.000 0.921 87 G HN 0.056 nan 8.290 nan 0.000 0.658 88 M N 1.816 121.482 119.600 0.109 0.000 2.182 88 M HA 0.506 4.983 4.480 -0.005 0.000 0.266 88 M C -1.025 175.276 176.300 0.002 0.000 0.989 88 M CA -0.811 54.523 55.300 0.057 0.000 1.003 88 M CB 1.575 34.147 32.600 -0.046 0.000 1.812 88 M HN 0.508 nan 8.290 nan 0.000 0.472 89 K N 4.666 125.068 120.400 0.002 0.000 2.339 89 K HA 0.580 4.897 4.320 -0.005 0.000 0.264 89 K C -1.767 174.796 176.600 -0.062 0.000 0.986 89 K CA -0.460 55.810 56.287 -0.029 0.000 0.866 89 K CB 1.482 33.987 32.500 0.008 0.000 1.103 89 K HN 0.568 nan 8.250 nan 0.000 0.441 90 V N 4.668 124.525 119.914 -0.096 0.000 2.311 90 V HA 0.260 4.377 4.120 -0.005 0.000 0.275 90 V C -0.308 175.738 176.094 -0.080 0.000 1.022 90 V CA -0.670 61.567 62.300 -0.106 0.000 0.830 90 V CB 0.989 32.725 31.823 -0.144 0.000 1.012 90 V HN 0.820 nan 8.190 nan 0.000 0.452 91 E N 2.323 122.492 120.200 -0.052 0.000 2.285 91 E HA 0.805 5.152 4.350 -0.005 0.000 0.254 91 E C 0.038 176.626 176.600 -0.020 0.000 1.011 91 E CA -0.738 55.642 56.400 -0.032 0.000 0.873 91 E CB 1.287 30.978 29.700 -0.014 0.000 1.229 91 E HN 0.765 nan 8.360 nan 0.000 0.422 92 A N 0.936 123.756 122.820 0.000 0.000 2.388 92 A HA 0.251 4.568 4.320 -0.005 0.000 0.257 92 A C -0.265 177.346 177.584 0.044 0.000 1.095 92 A CA -0.316 51.735 52.037 0.023 0.000 0.791 92 A CB -0.056 18.965 19.000 0.034 0.000 1.029 92 A HN 0.608 nan 8.150 nan 0.000 0.489 93 L N 2.997 124.257 121.223 0.062 0.000 2.737 93 L HA 0.271 4.608 4.340 -0.005 0.000 0.275 93 L C 0.922 177.883 176.870 0.153 0.000 1.179 93 L CA 0.597 55.496 54.840 0.100 0.000 0.970 93 L CB -0.609 41.519 42.059 0.115 0.000 1.268 93 L HN 0.946 nan 8.230 nan 0.000 0.485 94 A N 4.518 127.394 122.820 0.093 0.000 2.567 94 A HA 0.065 4.382 4.320 -0.005 0.000 0.236 94 A C 1.164 178.764 177.584 0.027 0.000 1.088 94 A CA 0.734 52.807 52.037 0.060 0.000 0.776 94 A CB -0.250 18.775 19.000 0.042 0.000 1.033 94 A HN 1.112 nan 8.150 nan 0.000 0.513 95 N N -2.615 116.067 118.700 -0.031 0.000 2.936 95 N HA -0.155 4.582 4.740 -0.005 0.000 0.236 95 N C -0.849 174.470 175.510 -0.318 0.000 0.930 95 N CA 1.989 54.952 53.050 -0.145 0.000 0.966 95 N CB -1.433 37.007 38.487 -0.078 0.000 1.090 95 N HN 0.500 nan 8.380 nan 0.000 0.592 96 F N -0.256 119.746 119.950 0.086 0.000 2.593 96 F HA 0.603 5.128 4.527 -0.004 0.000 0.320 96 F C -1.998 173.814 175.800 0.020 0.000 1.060 96 F CA -2.206 55.835 58.000 0.067 0.000 0.940 96 F CB 1.431 40.460 39.000 0.047 0.000 1.268 96 F HN -0.291 nan 8.300 nan 0.000 0.475 97 P HA 0.394 nan 4.420 nan 0.000 0.293 97 P C -0.613 176.724 177.300 0.061 0.000 1.313 97 P CA -0.269 62.888 63.100 0.094 0.000 0.787 97 P CB 0.483 32.230 31.700 0.078 0.000 0.910 98 I N 2.915 123.481 120.570 -0.008 0.000 2.668 98 I HA -0.035 4.132 4.170 -0.005 0.000 0.285 98 I C 1.579 177.714 176.117 0.030 0.000 1.168 98 I CA 0.464 61.756 61.300 -0.013 0.000 1.424 98 I CB 0.402 38.343 38.000 -0.099 0.000 1.377 98 I HN 0.369 nan 8.210 nan 0.000 0.560 99 E N 5.394 125.659 120.200 0.108 0.000 2.132 99 E HA 0.151 4.498 4.350 -0.005 0.000 0.193 99 E C 0.550 177.293 176.600 0.239 0.000 0.951 99 E CA 0.507 56.997 56.400 0.150 0.000 0.843 99 E CB 0.471 30.225 29.700 0.090 0.000 0.807 99 E HN 0.572 nan 8.360 nan 0.000 0.467 100 R N 0.293 120.915 120.500 0.204 0.000 2.579 100 R HA 0.101 4.438 4.340 -0.005 0.000 0.260 100 R C -0.893 175.502 176.300 0.158 0.000 1.103 100 R CA -0.058 56.161 56.100 0.199 0.000 0.942 100 R CB 1.036 31.392 30.300 0.092 0.000 1.251 100 R HN -0.135 nan 8.270 nan 0.000 0.450 101 D N 1.444 121.938 120.400 0.157 0.000 3.987 101 D HA -0.325 4.311 4.640 -0.005 0.000 0.190 101 D C 0.441 176.798 176.300 0.095 0.000 0.743 101 D CA 2.577 56.641 54.000 0.107 0.000 0.901 101 D CB -0.284 40.564 40.800 0.080 0.000 0.412 101 D HN 0.548 nan 8.370 nan 0.000 0.349 102 L N 0.229 121.507 121.223 0.092 0.000 2.783 102 L HA 0.294 4.631 4.340 -0.005 0.000 0.236 102 L C -0.525 176.403 176.870 0.097 0.000 1.225 102 L CA -0.343 54.543 54.840 0.077 0.000 1.026 102 L CB -0.070 42.019 42.059 0.049 0.000 1.314 102 L HN 0.002 nan 8.230 nan 0.000 0.489 103 V N -0.456 119.513 119.914 0.093 0.000 2.448 103 V HA 0.441 4.558 4.120 -0.005 0.000 0.295 103 V C -0.120 176.004 176.094 0.049 0.000 1.025 103 V CA -0.732 61.607 62.300 0.065 0.000 0.859 103 V CB 2.611 34.468 31.823 0.057 0.000 0.988 103 V HN -0.076 nan 8.190 nan 0.000 0.431 104 V N 3.273 123.196 119.914 0.015 0.000 2.715 104 V HA 0.515 4.632 4.120 -0.005 0.000 0.310 104 V C -0.581 175.488 176.094 -0.041 0.000 1.054 104 V CA -0.541 61.768 62.300 0.016 0.000 0.928 104 V CB 2.130 33.989 31.823 0.059 0.000 1.007 104 V HN 1.078 nan 8.190 nan 0.000 0.437 105 D N 6.138 126.542 120.400 0.007 0.000 2.434 105 D HA 0.038 4.675 4.640 -0.005 0.000 0.252 105 D C 0.216 176.467 176.300 -0.082 0.000 1.185 105 D CA 0.353 54.347 54.000 -0.009 0.000 0.886 105 D CB 0.931 41.760 40.800 0.048 0.000 1.148 105 D HN 0.508 nan 8.370 nan 0.000 0.483 106 M N 3.553 123.056 119.600 -0.163 0.000 2.771 106 M HA 0.011 4.488 4.480 -0.005 0.000 0.341 106 M C 1.190 177.466 176.300 -0.040 0.000 1.226 106 M CA -0.138 54.987 55.300 -0.292 0.000 0.955 106 M CB 0.312 32.709 32.600 -0.338 0.000 1.318 106 M HN 0.473 nan 8.290 nan 0.000 0.514 107 T N -3.015 111.564 114.554 0.041 0.000 2.821 107 T HA -0.167 4.180 4.350 -0.005 0.000 0.267 107 T C 1.792 176.572 174.700 0.133 0.000 1.046 107 T CA 1.193 63.331 62.100 0.064 0.000 1.139 107 T CB -0.437 68.460 68.868 0.048 0.000 0.871 107 T HN 0.400 nan 8.240 nan 0.000 0.454 108 H N 0.997 120.162 119.070 0.159 0.000 2.319 108 H HA -0.088 4.465 4.556 -0.005 0.000 0.299 108 H C 1.937 177.380 175.328 0.192 0.000 1.092 108 H CA 1.740 57.916 56.048 0.213 0.000 1.302 108 H CB -0.837 29.141 29.762 0.359 0.000 1.373 108 H HN 0.522 nan 8.280 nan 0.000 0.497 109 F N 1.072 121.133 119.950 0.184 0.000 2.043 109 F HA -0.301 4.223 4.527 -0.005 0.000 0.297 109 F C 2.473 178.207 175.800 -0.110 0.000 1.118 109 F CA 1.623 59.534 58.000 -0.148 0.000 1.202 109 F CB -0.105 38.671 39.000 -0.373 0.000 0.965 109 F HN 0.067 nan 8.300 nan 0.000 0.482 110 I N 0.412 120.918 120.570 -0.107 0.000 2.113 110 I HA -0.307 3.860 4.170 -0.005 0.000 0.238 110 I C 2.240 178.259 176.117 -0.165 0.000 1.070 110 I CA 1.733 62.886 61.300 -0.245 0.000 1.332 110 I CB -1.754 36.164 38.000 -0.138 0.000 1.044 110 I HN 0.277 nan 8.210 nan 0.000 0.402 111 E N 1.021 121.166 120.200 -0.092 0.000 2.208 111 E HA -0.223 4.124 4.350 -0.005 0.000 0.202 111 E C 2.244 178.780 176.600 -0.107 0.000 1.014 111 E CA 2.202 58.542 56.400 -0.099 0.000 0.819 111 E CB 0.126 29.750 29.700 -0.127 0.000 0.735 111 E HN 0.490 nan 8.360 nan 0.000 0.469 112 S N -0.020 115.627 115.700 -0.088 0.000 2.356 112 S HA -0.048 4.419 4.470 -0.005 0.000 0.219 112 S C 1.960 176.514 174.600 -0.076 0.000 1.036 112 S CA 0.489 58.671 58.200 -0.031 0.000 0.965 112 S CB -0.227 63.053 63.200 0.134 0.000 0.864 112 S HN 0.156 nan 8.310 nan 0.000 0.471 113 L N 2.075 123.188 121.223 -0.184 0.000 2.051 113 L HA -0.228 4.109 4.340 -0.005 0.000 0.214 113 L C 2.618 179.401 176.870 -0.144 0.000 1.076 113 L CA 1.492 56.189 54.840 -0.239 0.000 0.758 113 L CB -0.804 40.971 42.059 -0.474 0.000 0.890 113 L HN 0.369 nan 8.230 nan 0.000 0.433 114 E N 0.119 120.246 120.200 -0.123 0.000 2.015 114 E HA -0.229 4.118 4.350 -0.005 0.000 0.191 114 E C 2.386 178.945 176.600 -0.069 0.000 0.991 114 E CA 1.162 57.518 56.400 -0.074 0.000 0.802 114 E CB -0.362 29.305 29.700 -0.055 0.000 0.759 114 E HN 0.518 nan 8.360 nan 0.000 0.447 115 A N 2.137 124.920 122.820 -0.061 0.000 1.958 115 A HA -0.215 4.102 4.320 -0.005 0.000 0.221 115 A C 2.204 179.752 177.584 -0.060 0.000 1.178 115 A CA 1.853 53.862 52.037 -0.046 0.000 0.642 115 A CB -0.989 17.992 19.000 -0.032 0.000 0.816 115 A HN 0.362 nan 8.150 nan 0.000 0.453 116 I N -3.635 116.890 120.570 -0.074 0.000 3.684 116 I HA 0.288 4.455 4.170 -0.005 0.000 0.308 116 I C 0.183 176.187 176.117 -0.189 0.000 1.263 116 I CA -0.259 60.987 61.300 -0.090 0.000 1.174 116 I CB -0.994 36.974 38.000 -0.054 0.000 1.021 116 I HN 0.109 nan 8.210 nan 0.000 0.451 117 K N 1.000 121.229 120.400 -0.285 0.000 4.405 117 K HA -0.134 4.183 4.320 -0.005 0.000 0.287 117 K C -2.052 174.038 176.600 -0.850 0.000 0.905 117 K CA 0.546 56.412 56.287 -0.702 0.000 0.867 117 K CB -0.713 31.408 32.500 -0.632 0.000 1.652 117 K HN 0.400 nan 8.250 nan 0.000 0.435 118 P HA -0.008 nan 4.420 nan 0.000 0.228 118 P C -1.227 175.610 177.300 -0.771 0.000 1.748 118 P CA 0.185 63.095 63.100 -0.317 0.000 0.909 118 P CB -0.411 31.309 31.700 0.034 0.000 1.882 119 Y N -2.150 117.668 120.300 -0.804 0.000 2.562 119 Y HA 0.463 5.010 4.550 -0.005 0.000 0.345 119 Y C 0.031 175.524 175.900 -0.678 0.000 1.045 119 Y CA -2.663 54.901 58.100 -0.892 0.000 1.028 119 Y CB 0.362 38.579 38.460 -0.406 0.000 1.297 119 Y HN -0.313 nan 8.280 nan 0.000 0.463 120 I N 3.736 124.112 120.570 -0.325 0.000 2.828 120 I HA -0.049 4.118 4.170 -0.005 0.000 0.292 120 I C 0.053 176.179 176.117 0.014 0.000 1.206 120 I CA 0.261 61.493 61.300 -0.112 0.000 1.420 120 I CB -0.796 37.185 38.000 -0.032 0.000 1.368 120 I HN 0.577 nan 8.210 nan 0.000 0.556 121 I N 4.630 125.214 120.570 0.024 0.000 2.404 121 I HA 0.379 4.546 4.170 -0.005 0.000 0.293 121 I C 0.948 177.136 176.117 0.120 0.000 0.992 121 I CA -0.581 60.767 61.300 0.081 0.000 1.149 121 I CB 1.753 39.793 38.000 0.067 0.000 1.315 121 I HN 0.770 nan 8.210 nan 0.000 0.446 122 G N 4.231 113.090 108.800 0.098 0.000 2.295 122 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.287 122 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.287 122 G C -0.039 174.942 174.900 0.136 0.000 1.055 122 G CA -0.000 45.154 45.100 0.090 0.000 0.922 122 G HN 0.830 nan 8.290 nan 0.000 0.503 123 N N 0.086 118.869 118.700 0.138 0.000 2.707 123 N HA 0.333 5.070 4.740 -0.005 0.000 0.235 123 N C 1.736 177.285 175.510 0.066 0.000 1.028 123 N CA 0.108 53.260 53.050 0.170 0.000 0.906 123 N CB 0.532 39.122 38.487 0.171 0.000 1.131 123 N HN 0.240 nan 8.380 nan 0.000 0.509 124 S N 2.314 118.030 115.700 0.026 0.000 2.400 124 S HA -0.223 4.244 4.470 -0.005 0.000 0.232 124 S C 1.131 175.738 174.600 0.011 0.000 1.025 124 S CA 0.533 58.737 58.200 0.007 0.000 0.993 124 S CB -0.265 62.928 63.200 -0.011 0.000 0.808 124 S HN 0.745 nan 8.310 nan 0.000 0.478 125 R N 2.600 123.112 120.500 0.021 0.000 2.758 125 R HA 0.194 4.531 4.340 -0.005 0.000 0.263 125 R C -0.421 175.886 176.300 0.012 0.000 1.010 125 R CA 0.772 56.882 56.100 0.017 0.000 1.114 125 R CB -0.023 30.292 30.300 0.025 0.000 0.985 125 R HN 0.301 nan 8.270 nan 0.000 0.439 126 T N -0.796 113.763 114.554 0.008 0.000 2.916 126 T HA 0.533 4.880 4.350 -0.005 0.000 0.292 126 T C 1.127 175.830 174.700 0.005 0.000 1.055 126 T CA -0.512 61.590 62.100 0.004 0.000 1.009 126 T CB 1.851 70.719 68.868 -0.001 0.000 1.118 126 T HN 0.648 nan 8.240 nan 0.000 0.497 127 A N 1.684 124.506 122.820 0.003 0.000 1.915 127 A HA -0.255 4.062 4.320 -0.005 0.000 0.220 127 A C 1.815 179.402 177.584 0.004 0.000 1.198 127 A CA 2.671 54.711 52.037 0.004 0.000 0.647 127 A CB -1.462 17.540 19.000 0.002 0.000 0.825 127 A HN 1.006 nan 8.150 nan 0.000 0.456 128 D N -0.095 120.306 120.400 0.002 0.000 2.221 128 D HA -0.206 4.431 4.640 -0.005 0.000 0.204 128 D C 1.772 178.075 176.300 0.004 0.000 0.982 128 D CA 1.426 55.428 54.000 0.002 0.000 0.857 128 D CB -0.646 40.154 40.800 0.000 0.000 0.934 128 D HN 0.664 nan 8.370 nan 0.000 0.475 129 Q N 0.388 120.191 119.800 0.005 0.000 2.224 129 Q HA 0.141 4.478 4.340 -0.005 0.000 0.203 129 Q C 1.235 177.240 176.000 0.009 0.000 0.970 129 Q CA 1.111 56.918 55.803 0.007 0.000 0.865 129 Q CB -0.071 28.672 28.738 0.008 0.000 0.922 129 Q HN 0.441 nan 8.270 nan 0.000 0.445 130 G N 0.862 109.668 108.800 0.010 0.000 2.525 130 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.685 130 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.685 130 G C -0.111 174.798 174.900 0.015 0.000 1.290 130 G CA -0.439 44.668 45.100 0.011 0.000 0.915 130 G HN 0.224 nan 8.290 nan 0.000 0.548 131 T N -0.451 114.113 114.554 0.017 0.000 2.754 131 T HA 0.530 4.877 4.350 -0.005 0.000 0.286 131 T C 0.918 175.634 174.700 0.026 0.000 0.997 131 T CA 0.180 62.294 62.100 0.022 0.000 0.982 131 T CB 0.619 69.501 68.868 0.024 0.000 1.027 131 T HN 0.869 nan 8.240 nan 0.000 0.529 132 N N -0.003 118.716 118.700 0.032 0.000 2.405 132 N HA 0.409 5.146 4.740 -0.005 0.000 0.269 132 N C -0.328 175.202 175.510 0.034 0.000 1.249 132 N CA -0.660 52.412 53.050 0.036 0.000 0.974 132 N CB 0.781 39.294 38.487 0.045 0.000 1.204 132 N HN 0.560 nan 8.380 nan 0.000 0.565 133 I N -0.383 120.207 120.570 0.034 0.000 2.607 133 I HA 0.255 4.422 4.170 -0.005 0.000 0.305 133 I C -0.024 176.115 176.117 0.036 0.000 0.995 133 I CA -0.475 60.843 61.300 0.030 0.000 1.148 133 I CB 1.608 39.623 38.000 0.025 0.000 1.323 133 I HN 0.409 nan 8.210 nan 0.000 0.461 134 Q N 3.480 123.300 119.800 0.034 0.000 2.313 134 Q HA 0.280 4.617 4.340 -0.005 0.000 0.260 134 Q C -1.233 174.780 176.000 0.023 0.000 0.972 134 Q CA -0.672 55.156 55.803 0.042 0.000 0.886 134 Q CB 1.976 30.757 28.738 0.071 0.000 1.373 134 Q HN 0.799 nan 8.270 nan 0.000 0.416 135 T N 0.818 115.379 114.554 0.012 0.000 2.909 135 T HA 0.390 4.737 4.350 -0.005 0.000 0.289 135 T C -1.990 172.691 174.700 -0.032 0.000 1.005 135 T CA -1.571 60.524 62.100 -0.008 0.000 1.084 135 T CB 1.076 69.939 68.868 -0.008 0.000 0.975 135 T HN 0.400 nan 8.240 nan 0.000 0.509 136 P HA -0.134 nan 4.420 nan 0.000 0.219 136 P C 1.372 178.615 177.300 -0.095 0.000 1.144 136 P CA 1.378 64.427 63.100 -0.085 0.000 0.806 136 P CB -0.154 31.501 31.700 -0.075 0.000 0.771 137 A N -0.674 122.108 122.820 -0.063 0.000 1.843 137 A HA -0.205 4.112 4.320 -0.005 0.000 0.213 137 A C 2.278 179.827 177.584 -0.059 0.000 1.202 137 A CA 1.404 53.407 52.037 -0.057 0.000 0.607 137 A CB -1.304 17.678 19.000 -0.031 0.000 0.847 137 A HN 0.095 nan 8.150 nan 0.000 0.445 138 Q N -1.099 118.684 119.800 -0.029 0.000 2.112 138 Q HA -0.218 4.119 4.340 -0.005 0.000 0.206 138 Q C 2.150 178.125 176.000 -0.041 0.000 0.987 138 Q CA 2.009 57.813 55.803 0.001 0.000 0.858 138 Q CB -0.306 28.460 28.738 0.047 0.000 0.905 138 Q HN 0.743 nan 8.270 nan 0.000 0.420 139 M N -0.118 119.422 119.600 -0.100 0.000 2.082 139 M HA -0.281 4.196 4.480 -0.005 0.000 0.258 139 M C 2.124 178.114 176.300 -0.517 0.000 1.071 139 M CA 1.926 57.047 55.300 -0.299 0.000 1.103 139 M CB -0.294 32.162 32.600 -0.240 0.000 1.307 139 M HN 0.313 nan 8.290 nan 0.000 0.409 140 A N 0.242 122.878 122.820 -0.308 0.000 1.985 140 A HA -0.334 3.983 4.320 -0.005 0.000 0.223 140 A C 1.950 179.398 177.584 -0.227 0.000 1.189 140 A CA 2.485 54.378 52.037 -0.240 0.000 0.658 140 A CB -0.908 18.001 19.000 -0.151 0.000 0.820 140 A HN 0.526 nan 8.150 nan 0.000 0.464 141 K N -0.718 119.575 120.400 -0.178 0.000 2.020 141 K HA -0.193 4.124 4.320 -0.005 0.000 0.212 141 K C 1.607 178.188 176.600 -0.032 0.000 1.050 141 K CA 2.320 58.570 56.287 -0.061 0.000 0.929 141 K CB -0.559 31.959 32.500 0.029 0.000 0.714 141 K HN 0.830 nan 8.250 nan 0.000 0.443 142 Y N -2.768 117.550 120.300 0.030 0.000 2.467 142 Y HA 0.307 4.854 4.550 -0.005 0.000 0.250 142 Y C 1.789 177.685 175.900 -0.007 0.000 1.155 142 Y CA -0.004 58.140 58.100 0.073 0.000 1.249 142 Y CB -0.792 37.693 38.460 0.041 0.000 1.146 142 Y HN 0.132 nan 8.280 nan 0.000 0.524 143 H N 1.829 120.467 119.070 -0.721 0.000 2.255 143 H HA -0.308 4.245 4.556 -0.005 0.000 0.290 143 H C 2.318 177.517 175.328 -0.216 0.000 1.087 143 H CA 3.072 58.836 56.048 -0.473 0.000 1.213 143 H CB -0.399 29.112 29.762 -0.419 0.000 1.349 143 H HN 0.580 nan 8.280 nan 0.000 0.487 144 Q N -0.795 118.718 119.800 -0.478 0.000 2.152 144 Q HA -0.160 4.177 4.340 -0.005 0.000 0.206 144 Q C 1.382 177.233 176.000 -0.248 0.000 0.985 144 Q CA 1.712 57.242 55.803 -0.456 0.000 0.863 144 Q CB -0.245 28.207 28.738 -0.477 0.000 0.904 144 Q HN 0.478 nan 8.270 nan 0.000 0.422 145 F N 0.583 120.508 119.950 -0.042 0.000 2.805 145 F HA 0.024 4.547 4.527 -0.005 0.000 0.301 145 F C 1.715 177.489 175.800 -0.045 0.000 1.196 145 F CA 0.773 58.767 58.000 -0.011 0.000 1.439 145 F CB -0.200 38.839 39.000 0.065 0.000 1.117 145 F HN 0.156 nan 8.300 nan 0.000 0.581 146 S N -2.192 113.538 115.700 0.049 0.000 2.559 146 S HA 0.279 4.746 4.470 -0.005 0.000 0.226 146 S C 1.797 176.367 174.600 -0.050 0.000 1.000 146 S CA 0.189 58.383 58.200 -0.010 0.000 0.948 146 S CB 0.108 63.329 63.200 0.036 0.000 0.870 146 S HN 0.242 nan 8.310 nan 0.000 0.497 147 G N 0.595 109.358 108.800 -0.061 0.000 3.284 147 G HA2 0.161 4.118 3.960 -0.005 0.000 0.236 147 G HA3 0.161 4.118 3.960 -0.005 0.000 0.236 147 G C 0.320 175.215 174.900 -0.009 0.000 1.158 147 G CA -0.317 44.752 45.100 -0.050 0.000 0.774 147 G HN 0.561 nan 8.290 nan 0.000 0.545 148 C N 1.526 120.833 119.300 0.013 0.000 2.648 148 C HA 0.402 4.859 4.460 -0.005 0.000 0.419 148 C C 1.675 176.686 174.990 0.035 0.000 1.352 148 C CA -0.693 58.345 59.018 0.033 0.000 1.816 148 C CB -0.854 26.921 27.740 0.058 0.000 2.598 148 C HN 0.549 nan 8.230 nan 0.000 0.598 149 I N 2.270 122.866 120.570 0.042 0.000 3.889 149 I HA 0.386 4.553 4.170 -0.005 0.000 0.332 149 I C 0.472 176.636 176.117 0.079 0.000 1.493 149 I CA -0.191 61.134 61.300 0.042 0.000 1.158 149 I CB -0.724 37.289 38.000 0.023 0.000 1.117 149 I HN 0.674 nan 8.210 nan 0.000 0.411 150 N N 0.943 119.731 118.700 0.147 0.000 2.710 150 N HA -0.242 4.495 4.740 -0.005 0.000 0.249 150 N C 1.247 176.938 175.510 0.302 0.000 1.059 150 N CA 1.213 54.457 53.050 0.323 0.000 0.720 150 N CB -1.987 36.593 38.487 0.154 0.000 0.983 150 N HN 0.901 nan 8.380 nan 0.000 0.544 151 C N -3.123 116.248 119.300 0.118 0.000 2.464 151 C HA 0.420 4.877 4.460 -0.005 0.000 0.278 151 C C 2.067 176.974 174.990 -0.138 0.000 1.375 151 C CA 0.868 59.885 59.018 -0.002 0.000 1.761 151 C CB -0.721 27.009 27.740 -0.016 0.000 1.944 151 C HN 0.984 nan 8.230 nan 0.000 0.509 152 G N 0.983 109.613 108.800 -0.284 0.000 2.157 152 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.248 152 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.248 152 G C 0.593 175.415 174.900 -0.130 0.000 0.979 152 G CA 0.516 45.305 45.100 -0.517 0.000 0.650 152 G HN 0.603 nan 8.290 nan 0.000 0.529 153 L N 0.434 121.603 121.223 -0.090 0.000 2.156 153 L HA -0.082 4.255 4.340 -0.005 0.000 0.208 153 L C 3.295 180.103 176.870 -0.103 0.000 1.095 153 L CA 1.759 56.555 54.840 -0.073 0.000 0.770 153 L CB -0.866 41.135 42.059 -0.096 0.000 0.914 153 L HN 0.683 nan 8.230 nan 0.000 0.439 154 C N -2.114 117.120 119.300 -0.111 0.000 2.446 154 C HA -0.142 4.315 4.460 -0.005 0.000 0.277 154 C C 2.504 177.347 174.990 -0.245 0.000 1.275 154 C CA -0.208 58.699 59.018 -0.185 0.000 1.727 154 C CB -1.490 26.132 27.740 -0.197 0.000 2.010 154 C HN 0.399 nan 8.230 nan 0.000 0.486 155 Y N 2.141 122.232 120.300 -0.349 0.000 2.483 155 Y HA 0.089 4.637 4.550 -0.004 0.000 0.291 155 Y C 2.541 178.213 175.900 -0.379 0.000 1.143 155 Y CA 1.324 59.088 58.100 -0.561 0.000 1.289 155 Y CB -0.474 37.564 38.460 -0.703 0.000 0.983 155 Y HN 0.424 nan 8.280 nan 0.000 0.556 156 A N -1.332 121.452 122.820 -0.059 0.000 2.507 156 A HA 0.650 4.967 4.320 -0.005 0.000 0.270 156 A C 1.592 179.181 177.584 0.008 0.000 1.318 156 A CA 0.606 52.631 52.037 -0.020 0.000 0.924 156 A CB -0.549 18.480 19.000 0.048 0.000 1.061 156 A HN 0.254 nan 8.150 nan 0.000 0.516 157 A N -1.838 120.972 122.820 -0.017 0.000 2.242 157 A HA 0.260 4.577 4.320 -0.005 0.000 0.205 157 A C 0.760 178.457 177.584 0.187 0.000 1.353 157 A CA 0.403 52.493 52.037 0.088 0.000 1.005 157 A CB -0.427 18.446 19.000 -0.213 0.000 1.127 157 A HN 0.629 nan 8.150 nan 0.000 0.498 158 C N 3.049 122.393 119.300 0.072 0.000 2.289 158 C HA 0.474 4.931 4.460 -0.005 0.000 0.340 158 C C -0.920 174.164 174.990 0.157 0.000 1.152 158 C CA -1.635 57.449 59.018 0.110 0.000 1.650 158 C CB 0.034 27.806 27.740 0.053 0.000 2.203 158 C HN 0.414 nan 8.230 nan 0.000 0.511 159 P HA -0.171 nan 4.420 nan 0.000 0.218 159 P C 1.495 178.843 177.300 0.080 0.000 1.148 159 P CA 1.415 64.564 63.100 0.082 0.000 0.822 159 P CB -0.035 31.688 31.700 0.039 0.000 0.784 160 Q N -1.772 118.072 119.800 0.073 0.000 2.308 160 Q HA -0.184 4.153 4.340 -0.005 0.000 0.209 160 Q C 1.901 177.968 176.000 0.112 0.000 0.985 160 Q CA 1.210 57.011 55.803 -0.004 0.000 0.881 160 Q CB -0.860 27.803 28.738 -0.125 0.000 0.917 160 Q HN 0.365 nan 8.270 nan 0.000 0.443 161 F N -0.017 120.012 119.950 0.132 0.000 2.262 161 F HA 0.175 4.698 4.527 -0.005 0.000 0.292 161 F C 1.945 177.760 175.800 0.024 0.000 1.081 161 F CA 1.183 59.310 58.000 0.211 0.000 1.355 161 F CB -0.260 38.797 39.000 0.097 0.000 1.069 161 F HN 0.007 nan 8.300 nan 0.000 0.506 162 G N 0.284 109.090 108.800 0.010 0.000 3.061 162 G HA2 0.042 3.999 3.960 -0.005 0.000 0.208 162 G HA3 0.042 3.999 3.960 -0.005 0.000 0.208 162 G C 1.098 175.930 174.900 -0.115 0.000 1.175 162 G CA 0.438 45.463 45.100 -0.126 0.000 0.812 162 G HN 0.445 nan 8.290 nan 0.000 0.523 163 L N -1.092 120.072 121.223 -0.097 0.000 2.840 163 L HA 0.318 4.655 4.340 -0.005 0.000 0.249 163 L C 0.346 177.163 176.870 -0.089 0.000 1.119 163 L CA -0.026 54.768 54.840 -0.076 0.000 0.930 163 L CB 0.732 42.761 42.059 -0.049 0.000 1.295 163 L HN 0.151 nan 8.230 nan 0.000 0.534 164 N N -0.055 118.576 118.700 -0.115 0.000 2.685 164 N HA 0.217 4.954 4.740 -0.005 0.000 0.252 164 N C -2.459 172.961 175.510 -0.150 0.000 1.261 164 N CA -1.377 51.623 53.050 -0.082 0.000 0.768 164 N CB 1.371 39.840 38.487 -0.030 0.000 1.304 164 N HN -0.262 nan 8.380 nan 0.000 0.536 165 P HA -0.025 nan 4.420 nan 0.000 0.236 165 P C 0.539 177.795 177.300 -0.073 0.000 1.172 165 P CA 0.776 63.618 63.100 -0.431 0.000 0.759 165 P CB 0.351 31.876 31.700 -0.292 0.000 0.843 166 E N -1.368 118.907 120.200 0.125 0.000 2.447 166 E HA -0.015 4.332 4.350 -0.005 0.000 0.195 166 E C 0.130 177.006 176.600 0.461 0.000 1.028 166 E CA -0.324 56.261 56.400 0.309 0.000 0.876 166 E CB -0.043 29.767 29.700 0.183 0.000 0.885 166 E HN 0.064 nan 8.360 nan 0.000 0.500 167 F N 2.444 122.537 119.950 0.237 0.000 2.541 167 F HA 0.006 4.530 4.527 -0.005 0.000 0.378 167 F C 1.261 177.326 175.800 0.442 0.000 1.068 167 F CA -0.700 57.466 58.000 0.277 0.000 1.199 167 F CB 0.336 39.477 39.000 0.235 0.000 1.091 167 F HN -0.009 nan 8.300 nan 0.000 0.555 168 I N 3.555 124.219 120.570 0.157 0.000 3.083 168 I HA 0.194 4.361 4.170 -0.005 0.000 0.273 168 I C 0.977 176.999 176.117 -0.158 0.000 1.297 168 I CA 0.616 62.002 61.300 0.142 0.000 1.452 168 I CB -1.350 36.729 38.000 0.131 0.000 1.078 168 I HN 0.817 nan 8.210 nan 0.000 0.484 169 G N 2.022 110.108 108.800 -1.189 0.000 2.731 169 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.686 169 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.686 169 G C -1.595 172.716 174.900 -0.983 0.000 1.395 169 G CA -0.359 43.835 45.100 -1.509 0.000 0.870 169 G HN 0.188 nan 8.290 nan 0.000 0.591 170 P HA -0.281 nan 4.420 nan 0.000 0.210 170 P C 2.216 179.364 177.300 -0.253 0.000 1.151 170 P CA 3.305 66.125 63.100 -0.466 0.000 0.949 170 P CB -0.419 31.027 31.700 -0.423 0.000 0.786 171 A N 0.757 123.520 122.820 -0.095 0.000 1.894 171 A HA -0.312 4.005 4.320 -0.005 0.000 0.220 171 A C 2.589 180.240 177.584 0.112 0.000 1.237 171 A CA 3.733 55.868 52.037 0.163 0.000 0.660 171 A CB -1.851 17.498 19.000 0.583 0.000 0.835 171 A HN 0.354 nan 8.150 nan 0.000 0.461 172 A N -0.118 122.814 122.820 0.187 0.000 1.869 172 A HA -0.222 4.094 4.320 -0.005 0.000 0.218 172 A C 2.155 179.729 177.584 -0.018 0.000 1.203 172 A CA 2.067 54.147 52.037 0.072 0.000 0.638 172 A CB -0.899 18.169 19.000 0.114 0.000 0.831 172 A HN 0.644 nan 8.150 nan 0.000 0.450 173 I N -0.614 119.910 120.570 -0.076 0.000 2.163 173 I HA -0.246 3.921 4.170 -0.005 0.000 0.243 173 I C 2.601 178.641 176.117 -0.128 0.000 1.085 173 I CA 1.863 63.098 61.300 -0.109 0.000 1.347 173 I CB -1.558 36.344 38.000 -0.163 0.000 1.044 173 I HN 0.313 nan 8.210 nan 0.000 0.408 174 T N 1.946 116.403 114.554 -0.163 0.000 2.580 174 T HA -0.241 4.106 4.350 -0.005 0.000 0.265 174 T C 1.958 176.602 174.700 -0.093 0.000 1.063 174 T CA 1.649 63.628 62.100 -0.203 0.000 1.170 174 T CB -0.654 68.132 68.868 -0.137 0.000 0.863 174 T HN 0.138 nan 8.240 nan 0.000 0.418 175 L N 1.280 122.479 121.223 -0.039 0.000 2.010 175 L HA -0.194 4.143 4.340 -0.005 0.000 0.219 175 L C 2.736 179.598 176.870 -0.014 0.000 1.077 175 L CA 2.262 57.087 54.840 -0.025 0.000 0.773 175 L CB -1.202 40.855 42.059 -0.005 0.000 0.892 175 L HN 0.327 nan 8.230 nan 0.000 0.436 176 A N -1.648 121.174 122.820 0.004 0.000 1.849 176 A HA -0.364 3.953 4.320 -0.005 0.000 0.217 176 A C 2.253 179.857 177.584 0.034 0.000 1.202 176 A CA 2.072 54.126 52.037 0.028 0.000 0.629 176 A CB -1.244 17.756 19.000 0.000 0.000 0.834 176 A HN 0.691 nan 8.150 nan 0.000 0.447 177 H N -0.066 118.930 119.070 -0.123 0.000 2.330 177 H HA -0.233 4.320 4.556 -0.005 0.000 0.290 177 H C 2.225 177.510 175.328 -0.071 0.000 1.111 177 H CA 2.484 58.444 56.048 -0.146 0.000 1.226 177 H CB -0.157 29.403 29.762 -0.336 0.000 1.355 177 H HN 0.455 nan 8.280 nan 0.000 0.485 178 R N -0.554 119.938 120.500 -0.015 0.000 2.091 178 R HA -0.195 4.142 4.340 -0.005 0.000 0.238 178 R C 1.649 177.794 176.300 -0.258 0.000 1.136 178 R CA 1.948 58.014 56.100 -0.056 0.000 0.959 178 R CB -0.749 29.479 30.300 -0.121 0.000 0.856 178 R HN 0.430 nan 8.270 nan 0.000 0.437 179 Y N 0.950 121.180 120.300 -0.117 0.000 2.314 179 Y HA -0.046 4.501 4.550 -0.005 0.000 0.293 179 Y C 2.141 177.941 175.900 -0.167 0.000 1.129 179 Y CA 1.489 59.485 58.100 -0.174 0.000 1.201 179 Y CB -0.513 37.856 38.460 -0.152 0.000 0.999 179 Y HN 0.229 nan 8.280 nan 0.000 0.541 180 N N -0.283 118.406 118.700 -0.019 0.000 2.166 180 N HA -0.140 4.597 4.740 -0.005 0.000 0.186 180 N C 1.488 176.932 175.510 -0.110 0.000 1.019 180 N CA 1.239 54.248 53.050 -0.068 0.000 0.856 180 N CB -0.031 38.407 38.487 -0.081 0.000 0.993 180 N HN 0.158 nan 8.380 nan 0.000 0.426 181 E N 0.235 120.341 120.200 -0.157 0.000 2.478 181 E HA -0.036 4.311 4.350 -0.005 0.000 0.194 181 E C -0.447 176.185 176.600 0.053 0.000 1.045 181 E CA 0.186 56.538 56.400 -0.080 0.000 0.868 181 E CB -0.104 29.535 29.700 -0.102 0.000 0.885 181 E HN 0.317 nan 8.360 nan 0.000 0.505 182 D N 0.781 121.143 120.400 -0.064 0.000 2.336 182 D HA -0.027 4.610 4.640 -0.005 0.000 0.249 182 D C 1.258 177.524 176.300 -0.057 0.000 1.213 182 D CA 0.025 53.944 54.000 -0.135 0.000 0.870 182 D CB 1.110 41.567 40.800 -0.572 0.000 1.076 182 D HN -0.124 nan 8.370 nan 0.000 0.483 183 S N 4.480 120.209 115.700 0.048 0.000 2.444 183 S HA -0.272 4.195 4.470 -0.005 0.000 0.244 183 S C 1.347 175.900 174.600 -0.079 0.000 1.025 183 S CA 1.301 59.503 58.200 0.003 0.000 0.995 183 S CB -0.162 63.073 63.200 0.058 0.000 0.781 183 S HN 0.696 nan 8.310 nan 0.000 0.496 184 R N 0.567 121.015 120.500 -0.086 0.000 2.334 184 R HA 0.343 4.680 4.340 -0.005 0.000 0.216 184 R C 0.435 176.600 176.300 -0.226 0.000 0.905 184 R CA 0.101 56.134 56.100 -0.112 0.000 1.064 184 R CB -0.374 29.915 30.300 -0.018 0.000 1.046 184 R HN 0.458 nan 8.270 nan 0.000 0.508 185 D N 0.933 121.164 120.400 -0.282 0.000 2.329 185 D HA 0.036 4.673 4.640 -0.005 0.000 0.246 185 D C -0.545 175.430 176.300 -0.543 0.000 1.111 185 D CA -0.213 53.635 54.000 -0.254 0.000 0.941 185 D CB 0.851 41.583 40.800 -0.113 0.000 1.169 185 D HN 0.247 nan 8.370 nan 0.000 0.441 186 H N 0.038 119.112 119.070 0.007 0.000 2.907 186 H HA 0.336 4.889 4.556 -0.005 0.000 0.233 186 H C 0.387 175.717 175.328 0.003 0.000 1.285 186 H CA -0.389 55.663 56.048 0.007 0.000 0.981 186 H CB 1.255 31.022 29.762 0.009 0.000 2.255 186 H HN 0.389 nan 8.280 nan 0.000 0.601 187 G N 0.322 109.160 108.800 0.063 0.000 4.331 187 G HA2 0.016 3.972 3.960 -0.005 0.000 0.299 187 G HA3 0.016 3.972 3.960 -0.005 0.000 0.299 187 G C 1.027 175.933 174.900 0.009 0.000 1.158 187 G CA -0.324 44.795 45.100 0.032 0.000 0.916 187 G HN 0.194 nan 8.290 nan 0.000 0.553 188 K N 0.843 121.256 120.400 0.022 0.000 2.057 188 K HA -0.083 4.234 4.320 -0.005 0.000 0.207 188 K C 2.294 178.908 176.600 0.022 0.000 1.049 188 K CA 1.271 57.567 56.287 0.016 0.000 0.931 188 K CB 0.017 32.531 32.500 0.024 0.000 0.714 188 K HN 0.301 nan 8.250 nan 0.000 0.440 189 K N 0.472 120.890 120.400 0.029 0.000 2.009 189 K HA -0.174 4.143 4.320 -0.005 0.000 0.210 189 K C 1.934 178.546 176.600 0.019 0.000 1.049 189 K CA 1.583 57.887 56.287 0.028 0.000 0.929 189 K CB -0.207 32.310 32.500 0.028 0.000 0.714 189 K HN 0.003 nan 8.250 nan 0.000 0.440 190 E N 0.721 120.929 120.200 0.013 0.000 2.208 190 E HA -0.190 4.157 4.350 -0.005 0.000 0.202 190 E C 1.798 178.389 176.600 -0.015 0.000 1.014 190 E CA 1.402 57.802 56.400 0.000 0.000 0.819 190 E CB -0.041 29.655 29.700 -0.006 0.000 0.735 190 E HN 0.256 nan 8.360 nan 0.000 0.469 191 R N -1.468 119.023 120.500 -0.016 0.000 2.254 191 R HA 0.186 4.522 4.340 -0.005 0.000 0.193 191 R C 1.956 178.261 176.300 0.009 0.000 0.929 191 R CA 0.127 56.215 56.100 -0.019 0.000 1.038 191 R CB 0.141 30.422 30.300 -0.031 0.000 1.009 191 R HN 0.124 nan 8.270 nan 0.000 0.512 192 M N 0.390 120.006 119.600 0.027 0.000 2.099 192 M HA -0.024 4.453 4.480 -0.005 0.000 0.262 192 M C 2.425 178.763 176.300 0.062 0.000 1.067 192 M CA 1.585 56.915 55.300 0.050 0.000 1.124 192 M CB -1.074 31.564 32.600 0.062 0.000 1.353 192 M HN 0.132 nan 8.290 nan 0.000 0.410 193 A N 0.319 123.171 122.820 0.054 0.000 1.985 193 A HA -0.265 4.052 4.320 -0.005 0.000 0.223 193 A C 2.193 179.820 177.584 0.072 0.000 1.189 193 A CA 1.838 53.912 52.037 0.061 0.000 0.658 193 A CB -0.660 18.366 19.000 0.043 0.000 0.820 193 A HN 0.553 nan 8.150 nan 0.000 0.464 194 Q N -0.612 119.223 119.800 0.058 0.000 1.946 194 Q HA -0.034 4.303 4.340 -0.005 0.000 0.199 194 Q C 2.332 178.385 176.000 0.088 0.000 0.979 194 Q CA 1.231 57.074 55.803 0.067 0.000 0.834 194 Q CB -0.699 28.066 28.738 0.045 0.000 0.899 194 Q HN 0.715 nan 8.270 nan 0.000 0.431 195 L N 1.563 122.824 121.223 0.063 0.000 2.085 195 L HA -0.296 4.041 4.340 -0.005 0.000 0.218 195 L C 1.732 178.656 176.870 0.090 0.000 1.080 195 L CA 1.507 56.375 54.840 0.047 0.000 0.776 195 L CB -0.811 41.259 42.059 0.018 0.000 0.891 195 L HN 0.297 nan 8.230 nan 0.000 0.437 196 N N -0.321 118.479 118.700 0.166 0.000 2.494 196 N HA -0.052 4.685 4.740 -0.005 0.000 0.182 196 N C 1.064 176.786 175.510 0.353 0.000 1.076 196 N CA 0.594 53.830 53.050 0.309 0.000 0.908 196 N CB -0.201 38.450 38.487 0.274 0.000 0.967 196 N HN 0.372 nan 8.380 nan 0.000 0.449 197 S N 0.087 115.937 115.700 0.249 0.000 2.626 197 S HA 0.064 4.531 4.470 -0.005 0.000 0.257 197 S C 1.262 176.023 174.600 0.268 0.000 1.288 197 S CA -0.176 58.155 58.200 0.219 0.000 0.980 197 S CB 1.234 64.531 63.200 0.161 0.000 0.975 197 S HN 0.117 nan 8.310 nan 0.000 0.577 198 Q N 0.192 120.114 119.800 0.203 0.000 2.137 198 Q HA 0.096 4.433 4.340 -0.005 0.000 0.198 198 Q C 0.993 177.107 176.000 0.190 0.000 0.960 198 Q CA 1.019 56.939 55.803 0.194 0.000 0.847 198 Q CB -0.087 28.721 28.738 0.118 0.000 0.915 198 Q HN 0.682 nan 8.270 nan 0.000 0.448 199 N N 0.253 119.079 118.700 0.211 0.000 2.362 199 N HA 0.048 4.785 4.740 -0.005 0.000 0.204 199 N C 0.300 176.047 175.510 0.395 0.000 1.166 199 N CA 0.410 53.648 53.050 0.313 0.000 0.831 199 N CB 0.653 39.327 38.487 0.312 0.000 1.008 199 N HN 0.142 nan 8.380 nan 0.000 0.472 200 G N 0.489 109.457 108.800 0.280 0.000 2.773 200 G HA2 0.183 4.140 3.960 -0.005 0.000 0.186 200 G HA3 0.183 4.140 3.960 -0.005 0.000 0.186 200 G C 1.324 176.328 174.900 0.173 0.000 1.411 200 G CA 0.107 45.332 45.100 0.207 0.000 1.054 200 G HN 0.033 nan 8.290 nan 0.000 0.579 201 V N -2.877 116.995 119.914 -0.069 0.000 2.568 201 V HA -0.106 4.011 4.120 -0.005 0.000 0.253 201 V C 1.944 177.798 176.094 -0.400 0.000 1.072 201 V CA 1.485 63.613 62.300 -0.286 0.000 1.084 201 V CB -1.009 30.453 31.823 -0.601 0.000 0.676 201 V HN 0.581 nan 8.190 nan 0.000 0.469 202 W N 0.270 121.583 121.300 0.021 0.000 3.391 202 W HA 0.346 5.003 4.660 -0.005 0.000 0.275 202 W C 2.220 178.675 176.519 -0.106 0.000 1.318 202 W CA 0.469 57.793 57.345 -0.034 0.000 1.665 202 W CB -0.354 29.096 29.460 -0.018 0.000 1.078 202 W HN 0.148 nan 8.180 nan 0.000 0.732 203 S N -0.492 115.151 115.700 -0.095 0.000 2.557 203 S HA 0.077 4.544 4.470 -0.005 0.000 0.223 203 S C 0.155 174.404 174.600 -0.585 0.000 0.969 203 S CA -0.434 57.518 58.200 -0.413 0.000 0.927 203 S CB -0.286 62.452 63.200 -0.771 0.000 0.806 203 S HN 0.177 nan 8.310 nan 0.000 0.489 204 C N 2.924 122.044 119.300 -0.300 0.000 2.255 204 C HA 0.527 4.984 4.460 -0.005 0.000 0.326 204 C C 1.747 176.704 174.990 -0.055 0.000 1.258 204 C CA -0.365 58.536 59.018 -0.195 0.000 1.676 204 C CB -0.176 27.479 27.740 -0.142 0.000 2.314 204 C HN 0.596 nan 8.230 nan 0.000 0.509 205 T N 1.904 116.446 114.554 -0.020 0.000 3.163 205 T HA 0.165 4.511 4.350 -0.005 0.000 0.252 205 T C 0.720 175.528 174.700 0.180 0.000 1.056 205 T CA -0.161 61.975 62.100 0.060 0.000 0.947 205 T CB -0.586 68.300 68.868 0.030 0.000 1.016 205 T HN 1.048 nan 8.240 nan 0.000 0.554 206 F N 0.750 120.687 119.950 -0.022 0.000 3.071 206 F HA -0.318 4.206 4.527 -0.005 0.000 0.295 206 F C 0.764 176.567 175.800 0.004 0.000 0.919 206 F CA -0.470 57.524 58.000 -0.011 0.000 1.050 206 F CB -1.646 37.349 39.000 -0.008 0.000 1.040 206 F HN 0.080 nan 8.300 nan 0.000 0.692 207 V N 0.335 120.418 119.914 0.282 0.000 2.287 207 V HA -0.233 3.884 4.120 -0.005 0.000 0.248 207 V C 2.246 178.513 176.094 0.289 0.000 1.053 207 V CA 2.586 65.013 62.300 0.211 0.000 1.027 207 V CB -0.964 30.943 31.823 0.140 0.000 0.646 207 V HN 1.201 nan 8.190 nan 0.000 0.447 208 G N -2.308 106.683 108.800 0.319 0.000 2.194 208 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.236 208 G HA3 -0.384 3.573 3.960 -0.005 0.000 0.236 208 G C 0.732 175.778 174.900 0.243 0.000 0.987 208 G CA 0.467 45.754 45.100 0.313 0.000 0.635 208 G HN 0.419 nan 8.290 nan 0.000 0.520 209 Y N 1.648 121.986 120.300 0.064 0.000 2.403 209 Y HA -0.112 4.435 4.550 -0.005 0.000 0.291 209 Y C 2.936 178.840 175.900 0.006 0.000 1.143 209 Y CA 1.791 59.910 58.100 0.033 0.000 1.257 209 Y CB -0.704 37.769 38.460 0.022 0.000 0.984 209 Y HN 0.822 nan 8.280 nan 0.000 0.550 210 C N -2.602 116.679 119.300 -0.033 0.000 2.476 210 C HA -0.050 4.407 4.460 -0.005 0.000 0.278 210 C C 2.786 177.697 174.990 -0.132 0.000 1.274 210 C CA 0.997 59.922 59.018 -0.154 0.000 1.713 210 C CB -1.260 26.395 27.740 -0.142 0.000 2.039 210 C HN 0.397 nan 8.230 nan 0.000 0.484 211 S N 0.617 116.285 115.700 -0.053 0.000 2.442 211 S HA -0.117 4.350 4.470 -0.005 0.000 0.236 211 S C 1.964 176.557 174.600 -0.011 0.000 1.007 211 S CA 1.181 59.371 58.200 -0.017 0.000 0.965 211 S CB -0.517 62.704 63.200 0.035 0.000 0.773 211 S HN 0.640 nan 8.310 nan 0.000 0.504 212 E N 0.645 120.832 120.200 -0.021 0.000 2.274 212 E HA -0.053 4.294 4.350 -0.005 0.000 0.194 212 E C 1.803 178.339 176.600 -0.108 0.000 0.996 212 E CA 0.921 57.317 56.400 -0.007 0.000 0.840 212 E CB 0.213 29.978 29.700 0.109 0.000 0.772 212 E HN 0.561 nan 8.360 nan 0.000 0.491 213 V N -2.146 117.628 119.914 -0.234 0.000 3.605 213 V HA 0.223 4.339 4.120 -0.005 0.000 0.284 213 V C 0.998 176.973 176.094 -0.198 0.000 1.386 213 V CA -0.538 61.614 62.300 -0.246 0.000 1.053 213 V CB -0.353 31.234 31.823 -0.393 0.000 0.857 213 V HN 0.062 nan 8.190 nan 0.000 0.436 214 C N 5.048 124.233 119.300 -0.191 0.000 2.592 214 C HA 0.297 4.754 4.460 -0.005 0.000 0.408 214 C C 0.328 175.149 174.990 -0.281 0.000 1.436 214 C CA -0.069 58.833 59.018 -0.192 0.000 1.595 214 C CB 0.507 28.155 27.740 -0.154 0.000 2.487 214 C HN 0.622 nan 8.230 nan 0.000 0.610 215 P HA -0.021 nan 4.420 nan 0.000 0.233 215 P C 0.330 177.492 177.300 -0.229 0.000 1.167 215 P CA 1.299 64.276 63.100 -0.204 0.000 0.770 215 P CB 0.047 31.683 31.700 -0.107 0.000 0.837 216 K N -0.506 119.769 120.400 -0.208 0.000 2.618 216 K HA 0.113 4.430 4.320 -0.005 0.000 0.207 216 K C -0.199 176.348 176.600 -0.090 0.000 1.058 216 K CA -0.715 55.503 56.287 -0.115 0.000 1.086 216 K CB -0.482 31.993 32.500 -0.043 0.000 0.827 216 K HN 0.196 nan 8.250 nan 0.000 0.481 217 H N 0.611 119.676 119.070 -0.008 0.000 2.394 217 H HA -0.122 4.431 4.556 -0.005 0.000 0.322 217 H C 1.058 176.379 175.328 -0.012 0.000 1.012 217 H CA 0.438 56.481 56.048 -0.009 0.000 1.084 217 H CB -1.685 28.071 29.762 -0.010 0.000 1.597 217 H HN -0.014 nan 8.280 nan 0.000 0.375 218 V N -0.296 119.642 119.914 0.039 0.000 2.949 218 V HA -0.077 4.040 4.120 -0.005 0.000 0.245 218 V C 1.089 177.268 176.094 0.143 0.000 1.086 218 V CA 0.981 63.328 62.300 0.078 0.000 1.097 218 V CB 0.030 31.900 31.823 0.079 0.000 0.762 218 V HN 0.795 nan 8.190 nan 0.000 0.470 219 D N 0.268 120.728 120.400 0.100 0.000 3.187 219 D HA -0.130 4.507 4.640 -0.005 0.000 0.244 219 D C -1.182 175.182 176.300 0.106 0.000 1.114 219 D CA 0.723 54.787 54.000 0.107 0.000 0.920 219 D CB -0.262 40.618 40.800 0.135 0.000 0.970 219 D HN 0.317 nan 8.370 nan 0.000 0.418 220 P HA -0.170 nan 4.420 nan 0.000 0.216 220 P C 1.360 178.546 177.300 -0.190 0.000 1.150 220 P CA 1.954 64.996 63.100 -0.097 0.000 0.837 220 P CB -0.062 31.565 31.700 -0.121 0.000 0.786 221 A N 0.091 122.804 122.820 -0.179 0.000 2.067 221 A HA 0.075 4.392 4.320 -0.005 0.000 0.219 221 A C 2.406 179.775 177.584 -0.358 0.000 1.158 221 A CA 1.619 53.456 52.037 -0.333 0.000 0.661 221 A CB -1.293 17.494 19.000 -0.355 0.000 0.801 221 A HN 0.253 nan 8.150 nan 0.000 0.452 222 A N -0.283 122.449 122.820 -0.146 0.000 1.970 222 A HA 0.317 4.634 4.320 -0.005 0.000 0.216 222 A C 2.391 179.859 177.584 -0.192 0.000 1.170 222 A CA 1.478 53.479 52.037 -0.060 0.000 0.645 222 A CB -0.711 18.385 19.000 0.160 0.000 0.816 222 A HN 0.894 nan 8.150 nan 0.000 0.447 223 A N 0.061 122.657 122.820 -0.373 0.000 1.930 223 A HA -0.028 4.289 4.320 -0.005 0.000 0.217 223 A C 2.050 179.167 177.584 -0.777 0.000 1.175 223 A CA 1.428 52.939 52.037 -0.876 0.000 0.627 223 A CB -0.509 17.865 19.000 -1.043 0.000 0.815 223 A HN 0.481 nan 8.150 nan 0.000 0.443 224 I N -1.232 119.024 120.570 -0.523 0.000 2.353 224 I HA -0.217 3.950 4.170 -0.005 0.000 0.248 224 I C 2.712 178.573 176.117 -0.426 0.000 1.119 224 I CA 1.398 62.430 61.300 -0.447 0.000 1.417 224 I CB -0.215 37.568 38.000 -0.361 0.000 1.078 224 I HN 0.361 nan 8.210 nan 0.000 0.421 225 Q N 0.902 120.468 119.800 -0.389 0.000 2.050 225 Q HA -0.241 4.096 4.340 -0.005 0.000 0.202 225 Q C 2.191 178.061 176.000 -0.217 0.000 0.980 225 Q CA 1.731 57.378 55.803 -0.261 0.000 0.840 225 Q CB -0.051 28.602 28.738 -0.141 0.000 0.898 225 Q HN 0.435 nan 8.270 nan 0.000 0.424 226 Q N -0.996 118.651 119.800 -0.254 0.000 2.135 226 Q HA -0.154 4.183 4.340 -0.005 0.000 0.204 226 Q C 1.930 177.830 176.000 -0.167 0.000 0.981 226 Q CA 1.193 56.901 55.803 -0.158 0.000 0.856 226 Q CB -0.429 28.216 28.738 -0.156 0.000 0.902 226 Q HN 0.563 nan 8.270 nan 0.000 0.425 227 G N 1.680 110.262 108.800 -0.363 0.000 2.545 227 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.217 227 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.217 227 G C 1.170 175.941 174.900 -0.214 0.000 1.218 227 G CA 1.142 46.089 45.100 -0.255 0.000 0.787 227 G HN 0.229 nan 8.290 nan 0.000 0.571 228 K N -0.169 120.012 120.400 -0.365 0.000 2.032 228 K HA -0.157 4.160 4.320 -0.005 0.000 0.218 228 K C 2.525 179.104 176.600 -0.035 0.000 1.054 228 K CA 1.701 57.733 56.287 -0.424 0.000 0.941 228 K CB -0.747 31.459 32.500 -0.489 0.000 0.720 228 K HN 0.215 nan 8.250 nan 0.000 0.449 229 V N 1.222 121.135 119.914 -0.001 0.000 2.546 229 V HA -0.239 3.878 4.120 -0.005 0.000 0.254 229 V C 2.167 178.322 176.094 0.103 0.000 1.076 229 V CA 1.960 64.308 62.300 0.080 0.000 1.087 229 V CB -0.509 31.354 31.823 0.067 0.000 0.674 229 V HN 0.349 nan 8.190 nan 0.000 0.470 230 E N -0.420 119.828 120.200 0.080 0.000 2.140 230 E HA -0.071 4.276 4.350 -0.005 0.000 0.191 230 E C 2.410 179.093 176.600 0.138 0.000 0.973 230 E CA 1.010 57.473 56.400 0.105 0.000 0.829 230 E CB -0.215 29.545 29.700 0.100 0.000 0.781 230 E HN 0.419 nan 8.360 nan 0.000 0.466 231 S N -0.481 115.305 115.700 0.143 0.000 2.359 231 S HA -0.200 4.267 4.470 -0.005 0.000 0.222 231 S C 2.066 176.874 174.600 0.347 0.000 1.038 231 S CA 1.936 60.291 58.200 0.258 0.000 1.051 231 S CB -0.590 62.801 63.200 0.318 0.000 0.944 231 S HN 0.326 nan 8.310 nan 0.000 0.433 232 S N 1.139 117.077 115.700 0.395 0.000 2.402 232 S HA -0.149 4.318 4.470 -0.005 0.000 0.233 232 S C 1.877 176.617 174.600 0.233 0.000 1.030 232 S CA 1.588 59.975 58.200 0.310 0.000 1.003 232 S CB -0.400 62.973 63.200 0.289 0.000 0.813 232 S HN 0.620 nan 8.310 nan 0.000 0.477 233 K N 0.943 121.458 120.400 0.191 0.000 2.155 233 K HA -0.136 4.181 4.320 -0.005 0.000 0.203 233 K C 1.702 178.399 176.600 0.161 0.000 1.052 233 K CA 1.466 57.844 56.287 0.151 0.000 0.948 233 K CB -0.158 32.412 32.500 0.117 0.000 0.728 233 K HN 0.160 nan 8.250 nan 0.000 0.448 234 D N 0.076 120.584 120.400 0.181 0.000 2.117 234 D HA -0.174 4.463 4.640 -0.005 0.000 0.198 234 D C 1.660 178.066 176.300 0.177 0.000 0.982 234 D CA 0.905 54.999 54.000 0.157 0.000 0.828 234 D CB -0.148 40.746 40.800 0.157 0.000 0.967 234 D HN 0.260 nan 8.370 nan 0.000 0.464 235 F N 0.297 120.298 119.950 0.085 0.000 2.161 235 F HA -0.123 4.401 4.527 -0.005 0.000 0.300 235 F C 2.059 177.881 175.800 0.036 0.000 1.089 235 F CA 0.950 58.984 58.000 0.056 0.000 1.282 235 F CB -0.100 38.928 39.000 0.046 0.000 1.010 235 F HN 0.020 nan 8.300 nan 0.000 0.485 236 L N -0.237 121.185 121.223 0.331 0.000 1.988 236 L HA -0.222 4.115 4.340 -0.005 0.000 0.207 236 L C 2.226 179.147 176.870 0.085 0.000 1.071 236 L CA 1.091 56.058 54.840 0.212 0.000 0.744 236 L CB -0.568 41.592 42.059 0.168 0.000 0.893 236 L HN 0.033 nan 8.230 nan 0.000 0.433 237 I N 0.594 121.207 120.570 0.072 0.000 2.300 237 I HA -0.293 3.874 4.170 -0.005 0.000 0.252 237 I C 2.502 178.613 176.117 -0.009 0.000 1.119 237 I CA 1.542 62.862 61.300 0.034 0.000 1.384 237 I CB -1.863 36.160 38.000 0.040 0.000 1.062 237 I HN 0.342 nan 8.210 nan 0.000 0.426 238 A N -1.243 121.546 122.820 -0.052 0.000 2.251 238 A HA 0.021 4.338 4.320 -0.005 0.000 0.209 238 A C 2.204 179.684 177.584 -0.172 0.000 1.187 238 A CA 0.951 52.918 52.037 -0.117 0.000 0.823 238 A CB -0.611 18.291 19.000 -0.164 0.000 0.846 238 A HN 0.362 nan 8.150 nan 0.000 0.486 239 T N -0.419 114.048 114.554 -0.145 0.000 3.057 239 T HA 0.162 4.509 4.350 -0.005 0.000 0.254 239 T C 1.161 175.833 174.700 -0.046 0.000 1.094 239 T CA 0.299 62.326 62.100 -0.122 0.000 1.088 239 T CB -0.051 68.783 68.868 -0.056 0.000 0.934 239 T HN 0.202 nan 8.240 nan 0.000 0.497 240 L N 1.268 122.476 121.223 -0.026 0.000 2.607 240 L HA 0.303 4.640 4.340 -0.005 0.000 0.228 240 L C 1.985 178.845 176.870 -0.017 0.000 1.123 240 L CA 0.781 55.616 54.840 -0.009 0.000 0.890 240 L CB -0.248 41.816 42.059 0.008 0.000 1.103 240 L HN 0.240 nan 8.230 nan 0.000 0.468 241 K N 1.117 121.496 120.400 -0.035 0.000 2.099 241 K HA -0.013 4.304 4.320 -0.005 0.000 0.203 241 K C -0.627 175.953 176.600 -0.033 0.000 1.047 241 K CA 0.438 56.704 56.287 -0.034 0.000 0.963 241 K CB -0.661 31.811 32.500 -0.046 0.000 0.759 241 K HN 0.015 nan 8.250 nan 0.000 0.451 242 P HA -0.252 nan 4.420 nan 0.000 0.230 242 P C -0.381 176.906 177.300 -0.023 0.000 1.153 242 P CA 1.427 64.505 63.100 -0.036 0.000 0.891 242 P CB -0.227 31.451 31.700 -0.036 0.000 0.773 243 R N 0.000 120.489 120.500 -0.018 0.000 2.786 243 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 243 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 243 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535