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 2qh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKIKNILLSG XXXXXXXXXX XXXYPKQFLK LFDHKSLFEL SFKRNASLVD DATA SEQUENCE ETLIVCNEKH YFLALEEIKN EIKNKSVGFL LESLSKNTAN AIALSALMSD DATA SEQUENCE KEDLLIVTPS DHLIKDLQAY ENAIKKAIDL AQKGFLVTFG VSIDKPNTEF DATA SEQUENCE GYIESPNGLD VKRFIEKPSL DKAIEFQKSG GFYFNSGMFV FQAGVFLDEL DATA SEQUENCE KKHAPTILKG CERAFESLEN AYFFEKKIAR LSEKSMQDLE DMSIDIALMQ DATA SEQUENCE QSHKIKMVEL NAKWSD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.880 176.870 0.016 0.000 1.165 1 L CA 0.000 54.850 54.840 0.016 0.000 0.813 1 L CB 0.000 42.070 42.059 0.018 0.000 0.961 2 K N 2.751 123.163 120.400 0.019 0.000 2.237 2 K HA 0.711 4.768 4.320 -0.438 0.000 0.270 2 K C -0.891 175.719 176.600 0.017 0.000 1.015 2 K CA -0.373 55.925 56.287 0.018 0.000 0.949 2 K CB 1.060 33.574 32.500 0.023 0.000 0.976 2 K HN 0.700 nan 8.250 nan 0.000 0.472 3 I N 3.983 124.559 120.570 0.009 0.000 2.418 3 I HA 0.282 4.190 4.170 -0.438 0.000 0.287 3 I C -0.368 175.747 176.117 -0.003 0.000 1.008 3 I CA -0.770 60.532 61.300 0.003 0.000 1.104 3 I CB 1.848 39.845 38.000 -0.006 0.000 1.264 3 I HN 0.438 nan 8.210 nan 0.000 0.438 4 K N 4.997 125.397 120.400 -0.001 0.000 2.206 4 K HA 0.320 4.377 4.320 -0.438 0.000 0.264 4 K C -0.564 176.022 176.600 -0.022 0.000 0.967 4 K CA -0.654 55.630 56.287 -0.005 0.000 0.844 4 K CB 1.920 34.427 32.500 0.011 0.000 1.099 4 K HN 0.580 nan 8.250 nan 0.000 0.441 5 N N 4.583 123.262 118.700 -0.035 0.000 2.419 5 N HA 0.121 4.598 4.740 -0.438 0.000 0.264 5 N C -0.743 174.749 175.510 -0.030 0.000 1.031 5 N CA -0.485 52.535 53.050 -0.049 0.000 0.951 5 N CB 0.578 39.011 38.487 -0.091 0.000 1.101 5 N HN 0.341 nan 8.380 nan 0.000 0.488 6 I N 5.307 125.864 120.570 -0.022 0.000 2.307 6 I HA 0.196 4.103 4.170 -0.438 0.000 0.287 6 I C 0.154 176.271 176.117 -0.000 0.000 1.054 6 I CA -0.410 60.888 61.300 -0.004 0.000 1.218 6 I CB 0.590 38.595 38.000 0.009 0.000 1.398 6 I HN 0.499 nan 8.210 nan 0.000 0.475 7 L N 7.285 128.507 121.223 -0.003 0.000 2.282 7 L HA 0.355 4.432 4.340 -0.438 0.000 0.287 7 L C -0.260 176.636 176.870 0.043 0.000 1.075 7 L CA -0.536 54.304 54.840 0.000 0.000 0.839 7 L CB 0.476 42.529 42.059 -0.009 0.000 1.219 7 L HN 0.427 nan 8.230 nan 0.000 0.434 8 L N 4.112 125.358 121.223 0.040 0.000 2.325 8 L HA 0.137 4.214 4.340 -0.438 0.000 0.284 8 L C 1.093 178.004 176.870 0.070 0.000 1.089 8 L CA 0.121 54.999 54.840 0.064 0.000 0.836 8 L CB 1.262 43.360 42.059 0.064 0.000 1.184 8 L HN 0.587 nan 8.230 nan 0.000 0.444 9 S N 1.723 117.495 115.700 0.121 0.000 2.539 9 S HA 0.181 4.388 4.470 -0.438 0.000 0.226 9 S C 1.071 175.744 174.600 0.121 0.000 1.054 9 S CA 0.290 58.561 58.200 0.117 0.000 0.910 9 S CB 0.257 63.581 63.200 0.207 0.000 0.818 9 S HN 0.719 nan 8.310 nan 0.000 0.490 25 P HA 0.291 nan 4.420 nan 0.000 0.272 25 P C 0.535 177.909 177.300 0.123 0.000 1.240 25 P CA -0.429 62.702 63.100 0.051 0.000 0.791 25 P CB 1.130 32.805 31.700 -0.043 0.000 0.978 26 K N 0.559 120.996 120.400 0.061 0.000 2.097 26 K HA -0.155 3.902 4.320 -0.438 0.000 0.206 26 K C 1.680 178.297 176.600 0.028 0.000 1.049 26 K CA 1.126 57.447 56.287 0.056 0.000 0.933 26 K CB -0.061 32.458 32.500 0.032 0.000 0.717 26 K HN 0.595 nan 8.250 nan 0.000 0.442 27 Q N 0.069 119.809 119.800 -0.101 0.000 2.515 27 Q HA -0.074 4.003 4.340 -0.438 0.000 0.212 27 Q C 0.803 176.614 176.000 -0.316 0.000 0.970 27 Q CA 1.101 56.775 55.803 -0.214 0.000 0.941 27 Q CB 0.040 28.576 28.738 -0.337 0.000 0.998 27 Q HN 0.291 nan 8.270 nan 0.000 0.518 28 F N 0.613 120.565 119.950 0.004 0.000 2.721 28 F HA 0.314 4.582 4.527 -0.431 0.000 0.301 28 F C 0.642 176.492 175.800 0.083 0.000 1.096 28 F CA -0.410 57.579 58.000 -0.019 0.000 1.308 28 F CB 0.489 39.363 39.000 -0.209 0.000 1.086 28 F HN -0.084 nan 8.300 nan 0.000 0.587 29 L N 1.806 123.174 121.223 0.242 0.000 2.410 29 L HA 0.096 4.173 4.340 -0.438 0.000 0.273 29 L C 0.859 177.808 176.870 0.131 0.000 1.144 29 L CA 0.041 54.990 54.840 0.181 0.000 0.863 29 L CB 0.516 42.636 42.059 0.100 0.000 1.140 29 L HN 0.018 nan 8.230 nan 0.000 0.463 30 K N 4.160 124.631 120.400 0.118 0.000 3.165 30 K HA 0.053 4.110 4.320 -0.438 0.000 0.270 30 K C 0.725 177.337 176.600 0.021 0.000 1.111 30 K CA -0.172 56.181 56.287 0.110 0.000 1.216 30 K CB 0.103 32.681 32.500 0.130 0.000 1.229 30 K HN 0.485 nan 8.250 nan 0.000 0.435 31 L N 0.010 121.178 121.223 -0.092 0.000 2.131 31 L HA 0.023 4.100 4.340 -0.438 0.000 0.206 31 L C 0.557 177.223 176.870 -0.339 0.000 1.087 31 L CA 1.204 55.871 54.840 -0.288 0.000 0.767 31 L CB -0.166 41.605 42.059 -0.481 0.000 0.917 31 L HN 0.197 nan 8.230 nan 0.000 0.441 32 F N 0.907 120.837 119.950 -0.034 0.000 2.651 32 F HA 0.175 4.445 4.527 -0.429 0.000 0.347 32 F C 0.578 176.345 175.800 -0.057 0.000 1.284 32 F CA -0.739 57.233 58.000 -0.047 0.000 1.175 32 F CB -1.232 37.746 39.000 -0.037 0.000 1.542 32 F HN 0.038 nan 8.300 nan 0.000 0.661 33 D N 2.708 123.096 120.400 -0.020 0.000 2.927 33 D HA -0.294 4.084 4.640 -0.438 0.000 0.236 33 D C 0.607 176.865 176.300 -0.069 0.000 1.163 33 D CA 0.939 54.860 54.000 -0.132 0.000 0.801 33 D CB -0.847 39.947 40.800 -0.009 0.000 0.975 33 D HN 0.765 nan 8.370 nan 0.000 0.413 34 H N -2.171 116.925 119.070 0.044 0.000 3.906 34 H HA -0.222 4.072 4.556 -0.438 0.000 0.179 34 H C 0.240 175.612 175.328 0.073 0.000 0.941 34 H CA 1.734 57.810 56.048 0.046 0.000 1.232 34 H CB -1.183 28.602 29.762 0.039 0.000 1.037 34 H HN 0.531 nan 8.280 nan 0.000 0.362 35 K N 0.962 121.467 120.400 0.175 0.000 2.267 35 K HA 0.562 4.620 4.320 -0.438 0.000 0.246 35 K C 0.365 177.092 176.600 0.212 0.000 0.954 35 K CA -0.305 56.088 56.287 0.177 0.000 0.824 35 K CB 2.946 35.535 32.500 0.148 0.000 1.167 35 K HN 0.049 nan 8.250 nan 0.000 0.431 36 S N 1.193 117.018 115.700 0.208 0.000 2.651 36 S HA 0.274 4.481 4.470 -0.438 0.000 0.291 36 S C 1.363 176.072 174.600 0.180 0.000 1.141 36 S CA -0.691 57.651 58.200 0.236 0.000 1.027 36 S CB 0.639 63.981 63.200 0.236 0.000 1.043 36 S HN 0.630 nan 8.310 nan 0.000 0.530 37 L N 1.964 123.282 121.223 0.158 0.000 2.012 37 L HA -0.061 4.016 4.340 -0.438 0.000 0.210 37 L C 2.219 179.076 176.870 -0.021 0.000 1.073 37 L CA 1.793 56.629 54.840 -0.006 0.000 0.748 37 L CB -0.588 41.452 42.059 -0.033 0.000 0.891 37 L HN 0.840 nan 8.230 nan 0.000 0.431 38 F N 1.528 121.389 119.950 -0.149 0.000 2.065 38 F HA -0.318 3.947 4.527 -0.438 0.000 0.298 38 F C 2.610 178.401 175.800 -0.015 0.000 1.112 38 F CA 2.288 60.191 58.000 -0.161 0.000 1.212 38 F CB -0.260 38.544 39.000 -0.327 0.000 0.975 38 F HN 0.258 nan 8.300 nan 0.000 0.476 39 E N -0.340 119.878 120.200 0.030 0.000 2.208 39 E HA -0.169 3.918 4.350 -0.438 0.000 0.193 39 E C 2.033 178.625 176.600 -0.013 0.000 0.988 39 E CA 0.932 57.325 56.400 -0.011 0.000 0.828 39 E CB -0.550 29.231 29.700 0.134 0.000 0.763 39 E HN 0.360 nan 8.360 nan 0.000 0.478 40 L N 1.635 122.836 121.223 -0.038 0.000 2.027 40 L HA -0.083 3.994 4.340 -0.438 0.000 0.206 40 L C 2.445 179.222 176.870 -0.155 0.000 1.074 40 L CA 1.666 56.453 54.840 -0.088 0.000 0.745 40 L CB -1.065 40.925 42.059 -0.115 0.000 0.898 40 L HN 0.133 nan 8.230 nan 0.000 0.433 41 S N -0.846 114.746 115.700 -0.180 0.000 2.382 41 S HA -0.201 4.006 4.470 -0.438 0.000 0.228 41 S C 1.864 176.330 174.600 -0.223 0.000 1.027 41 S CA 1.234 59.308 58.200 -0.210 0.000 0.991 41 S CB -0.485 62.600 63.200 -0.191 0.000 0.823 41 S HN 0.416 nan 8.310 nan 0.000 0.469 42 F N 2.355 122.068 119.950 -0.396 0.000 2.075 42 F HA -0.087 4.178 4.527 -0.438 0.000 0.297 42 F C 2.340 178.007 175.800 -0.222 0.000 1.113 42 F CA 1.742 59.519 58.000 -0.371 0.000 1.218 42 F CB -0.221 38.480 39.000 -0.498 0.000 0.984 42 F HN 0.006 nan 8.300 nan 0.000 0.472 43 K N 0.648 120.940 120.400 -0.180 0.000 2.057 43 K HA -0.262 3.796 4.320 -0.438 0.000 0.207 43 K C 2.452 178.904 176.600 -0.246 0.000 1.049 43 K CA 1.719 57.892 56.287 -0.189 0.000 0.931 43 K CB -0.348 32.129 32.500 -0.038 0.000 0.714 43 K HN 0.356 nan 8.250 nan 0.000 0.440 44 R N 0.329 120.685 120.500 -0.241 0.000 2.096 44 R HA -0.095 3.982 4.340 -0.438 0.000 0.235 44 R C 1.378 177.563 176.300 -0.192 0.000 1.127 44 R CA 1.896 57.846 56.100 -0.251 0.000 0.968 44 R CB -0.222 29.843 30.300 -0.392 0.000 0.861 44 R HN 0.268 nan 8.270 nan 0.000 0.440 45 N N 0.153 118.717 118.700 -0.226 0.000 2.405 45 N HA 0.023 4.500 4.740 -0.438 0.000 0.175 45 N C 1.503 176.872 175.510 -0.236 0.000 1.051 45 N CA 0.785 53.744 53.050 -0.151 0.000 0.899 45 N CB 0.370 38.777 38.487 -0.133 0.000 1.000 45 N HN 0.325 nan 8.380 nan 0.000 0.451 46 A N 1.143 123.713 122.820 -0.417 0.000 1.972 46 A HA -0.081 3.977 4.320 -0.438 0.000 0.219 46 A C 2.301 179.749 177.584 -0.227 0.000 1.169 46 A CA 1.376 53.142 52.037 -0.451 0.000 0.635 46 A CB -0.364 18.171 19.000 -0.776 0.000 0.810 46 A HN 0.258 nan 8.150 nan 0.000 0.446 47 S N 0.175 115.773 115.700 -0.170 0.000 2.428 47 S HA 0.010 4.217 4.470 -0.438 0.000 0.230 47 S C 1.396 175.959 174.600 -0.062 0.000 1.014 47 S CA 1.198 59.342 58.200 -0.092 0.000 0.957 47 S CB -0.333 62.825 63.200 -0.070 0.000 0.784 47 S HN 0.541 nan 8.310 nan 0.000 0.499 48 L N 0.727 121.913 121.223 -0.062 0.000 2.607 48 L HA 0.376 4.453 4.340 -0.438 0.000 0.228 48 L C 0.260 177.104 176.870 -0.043 0.000 1.123 48 L CA -0.066 54.752 54.840 -0.037 0.000 0.890 48 L CB 0.032 42.081 42.059 -0.016 0.000 1.103 48 L HN 0.104 nan 8.230 nan 0.000 0.468 49 V N -0.643 119.234 119.914 -0.061 0.000 3.040 49 V HA 0.262 4.120 4.120 -0.438 0.000 0.312 49 V C -0.180 175.889 176.094 -0.042 0.000 1.115 49 V CA -0.402 61.865 62.300 -0.054 0.000 0.998 49 V CB 2.714 34.490 31.823 -0.077 0.000 1.042 49 V HN -0.027 nan 8.190 nan 0.000 0.433 50 D N 1.226 121.612 120.400 -0.023 0.000 2.262 50 D HA 0.166 4.543 4.640 -0.438 0.000 0.212 50 D C 0.201 176.503 176.300 0.003 0.000 0.964 50 D CA 0.889 54.885 54.000 -0.006 0.000 0.875 50 D CB 0.571 41.373 40.800 0.005 0.000 0.996 50 D HN 0.635 nan 8.370 nan 0.000 0.497 51 E N -0.443 119.758 120.200 0.001 0.000 2.331 51 E HA 0.410 4.498 4.350 -0.438 0.000 0.275 51 E C -1.030 175.572 176.600 0.004 0.000 0.895 51 E CA -0.485 55.925 56.400 0.018 0.000 0.753 51 E CB 2.460 32.179 29.700 0.031 0.000 1.216 51 E HN -0.202 nan 8.360 nan 0.000 0.434 52 T N 1.784 116.354 114.554 0.027 0.000 2.859 52 T HA 0.446 4.533 4.350 -0.438 0.000 0.281 52 T C -0.944 173.765 174.700 0.015 0.000 1.005 52 T CA -0.616 61.497 62.100 0.023 0.000 1.025 52 T CB 0.853 69.775 68.868 0.091 0.000 0.977 52 T HN 0.152 nan 8.240 nan 0.000 0.458 53 L N 4.343 125.560 121.223 -0.011 0.000 2.342 53 L HA 0.553 4.630 4.340 -0.438 0.000 0.276 53 L C -0.987 175.837 176.870 -0.076 0.000 0.997 53 L CA -0.638 54.181 54.840 -0.035 0.000 0.838 53 L CB 0.542 42.605 42.059 0.007 0.000 1.224 53 L HN 0.600 nan 8.230 nan 0.000 0.416 54 I N 5.877 126.311 120.570 -0.227 0.000 2.325 54 I HA 0.289 4.196 4.170 -0.438 0.000 0.291 54 I C -0.173 175.885 176.117 -0.098 0.000 1.019 54 I CA -0.748 60.402 61.300 -0.249 0.000 1.302 54 I CB 1.569 39.147 38.000 -0.703 0.000 1.401 54 I HN 0.422 nan 8.210 nan 0.000 0.485 55 V N 8.017 127.956 119.914 0.043 0.000 2.357 55 V HA 0.608 4.465 4.120 -0.438 0.000 0.284 55 V C -0.133 176.062 176.094 0.169 0.000 1.018 55 V CA -0.128 62.238 62.300 0.111 0.000 0.841 55 V CB 0.827 32.704 31.823 0.091 0.000 0.991 55 V HN 1.024 nan 8.190 nan 0.000 0.437 56 C N 3.936 123.371 119.300 0.225 0.000 3.236 56 C HA 0.591 4.788 4.460 -0.438 0.000 0.312 56 C C 0.001 175.109 174.990 0.197 0.000 1.374 56 C CA -1.051 58.119 59.018 0.253 0.000 1.455 56 C CB 1.410 29.356 27.740 0.343 0.000 1.834 56 C HN 0.868 nan 8.230 nan 0.000 0.460 57 N N 1.250 120.069 118.700 0.198 0.000 2.492 57 N HA 0.031 4.508 4.740 -0.438 0.000 0.260 57 N C 1.251 176.729 175.510 -0.054 0.000 1.215 57 N CA 0.672 53.750 53.050 0.047 0.000 0.923 57 N CB 0.874 39.342 38.487 -0.031 0.000 1.092 57 N HN 0.952 nan 8.380 nan 0.000 0.448 58 E N 3.055 123.206 120.200 -0.082 0.000 2.265 58 E HA -0.193 3.894 4.350 -0.438 0.000 0.196 58 E C 0.850 177.364 176.600 -0.143 0.000 0.996 58 E CA 1.052 57.396 56.400 -0.094 0.000 0.832 58 E CB -0.016 29.640 29.700 -0.073 0.000 0.756 58 E HN 0.560 nan 8.360 nan 0.000 0.491 59 K N 0.267 120.491 120.400 -0.293 0.000 2.103 59 K HA -0.150 3.907 4.320 -0.438 0.000 0.207 59 K C 1.311 177.687 176.600 -0.373 0.000 1.048 59 K CA 1.811 57.871 56.287 -0.378 0.000 0.930 59 K CB -0.207 31.941 32.500 -0.586 0.000 0.716 59 K HN 0.487 nan 8.250 nan 0.000 0.444 60 H N -2.048 116.933 119.070 -0.149 0.000 2.549 60 H HA 0.044 4.337 4.556 -0.438 0.000 0.279 60 H C 1.181 176.297 175.328 -0.353 0.000 1.018 60 H CA -0.317 55.514 56.048 -0.361 0.000 1.175 60 H CB 0.058 29.495 29.762 -0.540 0.000 1.485 60 H HN 0.207 nan 8.280 nan 0.000 0.543 61 Y N 1.106 121.226 120.300 -0.300 0.000 2.040 61 Y HA -0.383 3.903 4.550 -0.439 0.000 0.275 61 Y C 1.244 176.761 175.900 -0.637 0.000 1.171 61 Y CA 1.782 59.558 58.100 -0.541 0.000 1.123 61 Y CB -0.414 37.555 38.460 -0.817 0.000 0.963 61 Y HN 0.106 nan 8.280 nan 0.000 0.493 62 F N -0.797 118.824 119.950 -0.548 0.000 2.293 62 F HA -0.145 4.120 4.527 -0.437 0.000 0.300 62 F C 2.087 177.609 175.800 -0.463 0.000 1.086 62 F CA 0.837 58.491 58.000 -0.577 0.000 1.375 62 F CB -0.701 38.094 39.000 -0.342 0.000 1.045 62 F HN 0.190 nan 8.300 nan 0.000 0.516 63 L N 0.683 121.719 121.223 -0.310 0.000 2.017 63 L HA -0.109 3.969 4.340 -0.438 0.000 0.208 63 L C 2.437 179.041 176.870 -0.444 0.000 1.073 63 L CA 2.001 56.579 54.840 -0.436 0.000 0.745 63 L CB -1.299 40.313 42.059 -0.743 0.000 0.894 63 L HN 0.055 nan 8.230 nan 0.000 0.432 64 A N -0.650 121.853 122.820 -0.529 0.000 1.877 64 A HA -0.209 3.849 4.320 -0.438 0.000 0.216 64 A C 2.381 179.916 177.584 -0.081 0.000 1.186 64 A CA 2.000 53.840 52.037 -0.329 0.000 0.620 64 A CB -1.050 17.847 19.000 -0.170 0.000 0.822 64 A HN 0.500 nan 8.150 nan 0.000 0.443 65 L N -0.781 120.245 121.223 -0.328 0.000 2.131 65 L HA -0.190 3.888 4.340 -0.438 0.000 0.210 65 L C 2.559 179.338 176.870 -0.152 0.000 1.092 65 L CA 2.014 56.666 54.840 -0.314 0.000 0.759 65 L CB -0.317 41.247 42.059 -0.826 0.000 0.903 65 L HN 0.645 nan 8.230 nan 0.000 0.435 66 E N -0.079 120.035 120.200 -0.143 0.000 2.106 66 E HA -0.248 3.839 4.350 -0.438 0.000 0.192 66 E C 1.793 178.397 176.600 0.007 0.000 0.984 66 E CA 1.149 57.515 56.400 -0.056 0.000 0.806 66 E CB 0.136 29.804 29.700 -0.054 0.000 0.750 66 E HN 0.509 nan 8.360 nan 0.000 0.458 67 E N -0.114 120.118 120.200 0.054 0.000 2.358 67 E HA -0.073 4.014 4.350 -0.438 0.000 0.195 67 E C 1.334 178.009 176.600 0.125 0.000 1.010 67 E CA 0.664 57.148 56.400 0.141 0.000 0.856 67 E CB 0.115 29.976 29.700 0.270 0.000 0.795 67 E HN 0.467 nan 8.360 nan 0.000 0.504 68 I N -2.690 117.912 120.570 0.053 0.000 3.762 68 I HA 0.300 4.208 4.170 -0.438 0.000 0.333 68 I C 1.357 177.433 176.117 -0.069 0.000 1.566 68 I CA -0.348 60.890 61.300 -0.102 0.000 1.129 68 I CB 0.614 38.302 38.000 -0.520 0.000 1.218 68 I HN -0.230 nan 8.210 nan 0.000 0.456 69 K N 1.766 122.161 120.400 -0.008 0.000 2.103 69 K HA -0.016 4.041 4.320 -0.438 0.000 0.204 69 K C 1.693 178.312 176.600 0.030 0.000 1.052 69 K CA 1.557 57.849 56.287 0.009 0.000 0.945 69 K CB -0.046 32.461 32.500 0.013 0.000 0.722 69 K HN 0.315 nan 8.250 nan 0.000 0.443 70 N N 0.870 119.593 118.700 0.039 0.000 2.244 70 N HA -0.110 4.367 4.740 -0.438 0.000 0.183 70 N C 1.090 176.644 175.510 0.074 0.000 1.016 70 N CA 1.086 54.167 53.050 0.052 0.000 0.866 70 N CB 0.024 38.543 38.487 0.053 0.000 0.980 70 N HN 0.314 nan 8.380 nan 0.000 0.430 71 E N 0.167 120.425 120.200 0.096 0.000 2.299 71 E HA 0.044 4.131 4.350 -0.438 0.000 0.193 71 E C 0.412 177.146 176.600 0.223 0.000 0.998 71 E CA 0.143 56.656 56.400 0.187 0.000 0.851 71 E CB 0.225 30.124 29.700 0.331 0.000 0.795 71 E HN 0.414 nan 8.360 nan 0.000 0.492 72 I N 3.076 123.739 120.570 0.156 0.000 2.352 72 I HA -0.014 3.893 4.170 -0.438 0.000 0.303 72 I C 0.231 176.414 176.117 0.110 0.000 1.194 72 I CA 0.371 61.763 61.300 0.154 0.000 1.518 72 I CB -0.303 37.764 38.000 0.111 0.000 1.489 72 I HN -0.371 nan 8.210 nan 0.000 0.702 73 K N 5.751 126.214 120.400 0.104 0.000 2.357 73 K HA 0.261 4.318 4.320 -0.438 0.000 0.251 73 K C 0.038 176.677 176.600 0.065 0.000 1.069 73 K CA -0.520 55.811 56.287 0.072 0.000 0.994 73 K CB 0.618 33.153 32.500 0.059 0.000 1.411 73 K HN 0.397 nan 8.250 nan 0.000 0.450 74 N N 1.334 120.073 118.700 0.064 0.000 2.778 74 N HA -0.155 4.322 4.740 -0.438 0.000 0.249 74 N C -0.734 174.815 175.510 0.066 0.000 1.069 74 N CA 1.167 54.252 53.050 0.059 0.000 0.831 74 N CB -0.554 37.959 38.487 0.045 0.000 1.142 74 N HN 0.501 nan 8.380 nan 0.000 0.573 75 K N 0.502 120.954 120.400 0.086 0.000 2.270 75 K HA 0.220 4.278 4.320 -0.438 0.000 0.276 75 K C 0.549 177.213 176.600 0.106 0.000 1.023 75 K CA -0.072 56.275 56.287 0.098 0.000 0.955 75 K CB 1.145 33.738 32.500 0.154 0.000 0.975 75 K HN 0.059 nan 8.250 nan 0.000 0.471 76 S N 2.459 118.213 115.700 0.090 0.000 2.642 76 S HA 0.258 4.465 4.470 -0.438 0.000 0.309 76 S C -0.502 174.162 174.600 0.107 0.000 1.125 76 S CA -0.730 57.526 58.200 0.092 0.000 1.055 76 S CB -0.342 62.901 63.200 0.071 0.000 1.157 76 S HN 0.268 nan 8.310 nan 0.000 0.513 77 V N 4.222 124.217 119.914 0.134 0.000 2.435 77 V HA 0.834 4.691 4.120 -0.438 0.000 0.290 77 V C 0.878 177.058 176.094 0.143 0.000 1.030 77 V CA -0.554 61.832 62.300 0.142 0.000 0.881 77 V CB 1.512 33.442 31.823 0.177 0.000 0.983 77 V HN 0.802 nan 8.190 nan 0.000 0.445 78 G N 2.305 111.158 108.800 0.089 0.000 2.569 78 G HA2 0.786 4.483 3.960 -0.438 0.000 0.300 78 G HA3 0.786 4.483 3.960 -0.438 0.000 0.300 78 G C -1.754 173.180 174.900 0.056 0.000 1.269 78 G CA -0.533 44.646 45.100 0.132 0.000 0.959 78 G HN 0.393 nan 8.290 nan 0.000 0.478 79 F N -0.592 119.390 119.950 0.053 0.000 2.563 79 F HA 0.598 4.865 4.527 -0.434 0.000 0.316 79 F C -0.349 175.458 175.800 0.011 0.000 1.076 79 F CA -0.846 57.194 58.000 0.067 0.000 0.921 79 F CB 2.721 41.787 39.000 0.110 0.000 1.209 79 F HN 0.373 nan 8.300 nan 0.000 0.462 80 L N 4.939 126.280 121.223 0.197 0.000 2.342 80 L HA 0.578 4.655 4.340 -0.438 0.000 0.276 80 L C -1.583 175.371 176.870 0.141 0.000 0.997 80 L CA -0.301 54.613 54.840 0.124 0.000 0.838 80 L CB 0.839 42.955 42.059 0.095 0.000 1.224 80 L HN 0.462 nan 8.230 nan 0.000 0.416 81 L N 4.434 125.702 121.223 0.076 0.000 2.312 81 L HA 0.521 4.598 4.340 -0.438 0.000 0.281 81 L C 0.016 176.906 176.870 0.033 0.000 1.070 81 L CA -0.452 54.417 54.840 0.049 0.000 0.805 81 L CB 1.184 43.203 42.059 -0.066 0.000 1.174 81 L HN 0.589 nan 8.230 nan 0.000 0.434 82 E N 1.003 121.229 120.200 0.044 0.000 2.171 82 E HA 0.217 4.304 4.350 -0.438 0.000 0.271 82 E C 0.106 176.713 176.600 0.012 0.000 0.916 82 E CA -0.335 56.087 56.400 0.037 0.000 0.774 82 E CB 2.039 31.776 29.700 0.062 0.000 1.128 82 E HN 0.704 nan 8.360 nan 0.000 0.403 83 S N 3.395 119.101 115.700 0.009 0.000 2.329 83 S HA -0.021 4.186 4.470 -0.438 0.000 0.215 83 S C 0.942 175.549 174.600 0.011 0.000 1.031 83 S CA 0.474 58.675 58.200 0.002 0.000 0.985 83 S CB -0.186 63.018 63.200 0.006 0.000 0.917 83 S HN 0.342 nan 8.310 nan 0.000 0.441 84 L N 0.914 122.151 121.223 0.024 0.000 2.334 84 L HA 0.618 4.695 4.340 -0.438 0.000 0.270 84 L C 0.002 176.899 176.870 0.046 0.000 1.018 84 L CA -0.632 54.228 54.840 0.033 0.000 0.811 84 L CB 1.717 43.795 42.059 0.032 0.000 1.271 84 L HN 0.160 nan 8.230 nan 0.000 0.443 85 S N 0.372 116.104 115.700 0.053 0.000 2.448 85 S HA 0.355 4.562 4.470 -0.438 0.000 0.320 85 S C -0.042 174.594 174.600 0.060 0.000 1.071 85 S CA -0.572 57.666 58.200 0.064 0.000 1.113 85 S CB 0.484 63.729 63.200 0.075 0.000 0.972 85 S HN 0.489 nan 8.310 nan 0.000 0.465 86 K N 3.821 124.258 120.400 0.061 0.000 2.814 86 K HA 0.367 4.424 4.320 -0.438 0.000 0.213 86 K C 0.160 176.798 176.600 0.064 0.000 1.113 86 K CA -0.210 56.112 56.287 0.058 0.000 1.145 86 K CB -0.660 31.872 32.500 0.053 0.000 0.948 86 K HN 0.776 nan 8.250 nan 0.000 0.464 87 N N -1.154 117.588 118.700 0.071 0.000 6.320 87 N HA -0.230 4.247 4.740 -0.438 0.000 0.402 87 N C 0.797 176.360 175.510 0.088 0.000 1.032 87 N CA 1.260 54.357 53.050 0.079 0.000 2.000 87 N CB -0.436 38.095 38.487 0.074 0.000 0.715 87 N HN 0.334 nan 8.380 nan 0.000 0.530 88 T N -1.804 112.811 114.554 0.102 0.000 2.788 88 T HA 0.001 4.088 4.350 -0.438 0.000 0.268 88 T C 1.884 176.648 174.700 0.107 0.000 1.044 88 T CA 2.204 64.374 62.100 0.117 0.000 1.139 88 T CB -0.490 68.473 68.868 0.159 0.000 0.867 88 T HN 0.727 nan 8.240 nan 0.000 0.454 89 A N 2.715 125.593 122.820 0.097 0.000 1.940 89 A HA -0.157 3.901 4.320 -0.438 0.000 0.219 89 A C 2.441 180.096 177.584 0.118 0.000 1.176 89 A CA 1.706 53.806 52.037 0.104 0.000 0.631 89 A CB -0.709 18.328 19.000 0.062 0.000 0.814 89 A HN 0.588 nan 8.150 nan 0.000 0.446 90 N N 0.027 118.783 118.700 0.092 0.000 2.250 90 N HA -0.013 4.465 4.740 -0.438 0.000 0.181 90 N C 1.929 177.495 175.510 0.094 0.000 1.017 90 N CA 1.282 54.385 53.050 0.089 0.000 0.866 90 N CB -0.412 38.120 38.487 0.075 0.000 0.985 90 N HN 0.464 nan 8.380 nan 0.000 0.429 91 A N 1.381 124.254 122.820 0.089 0.000 1.930 91 A HA -0.006 4.051 4.320 -0.438 0.000 0.217 91 A C 2.269 179.892 177.584 0.064 0.000 1.175 91 A CA 0.761 52.848 52.037 0.083 0.000 0.627 91 A CB -0.482 18.570 19.000 0.087 0.000 0.815 91 A HN 0.144 nan 8.150 nan 0.000 0.443 92 I N -0.361 120.238 120.570 0.049 0.000 2.233 92 I HA -0.198 3.709 4.170 -0.438 0.000 0.243 92 I C 2.963 179.035 176.117 -0.076 0.000 1.093 92 I CA 0.952 62.217 61.300 -0.059 0.000 1.380 92 I CB -0.378 37.537 38.000 -0.142 0.000 1.067 92 I HN 0.315 nan 8.210 nan 0.000 0.413 93 A N 1.073 123.974 122.820 0.135 0.000 1.940 93 A HA -0.173 3.884 4.320 -0.438 0.000 0.219 93 A C 2.316 179.961 177.584 0.103 0.000 1.176 93 A CA 1.531 53.722 52.037 0.256 0.000 0.631 93 A CB -0.888 18.246 19.000 0.222 0.000 0.814 93 A HN 0.375 nan 8.150 nan 0.000 0.446 94 L N -0.463 120.814 121.223 0.090 0.000 2.017 94 L HA -0.173 3.904 4.340 -0.438 0.000 0.208 94 L C 2.899 179.823 176.870 0.090 0.000 1.073 94 L CA 1.557 56.463 54.840 0.110 0.000 0.745 94 L CB -0.537 41.611 42.059 0.148 0.000 0.894 94 L HN 0.339 nan 8.230 nan 0.000 0.432 95 S N 0.120 115.858 115.700 0.062 0.000 2.370 95 S HA -0.229 3.978 4.470 -0.438 0.000 0.226 95 S C 2.163 176.772 174.600 0.015 0.000 1.033 95 S CA 1.311 59.537 58.200 0.044 0.000 1.011 95 S CB -0.427 62.785 63.200 0.020 0.000 0.852 95 S HN 0.513 nan 8.310 nan 0.000 0.457 96 A N 1.298 124.107 122.820 -0.019 0.000 1.930 96 A HA 0.077 4.134 4.320 -0.438 0.000 0.217 96 A C 2.079 179.637 177.584 -0.043 0.000 1.175 96 A CA 0.981 53.012 52.037 -0.010 0.000 0.627 96 A CB -0.623 18.396 19.000 0.033 0.000 0.815 96 A HN 0.462 nan 8.150 nan 0.000 0.443 97 L N -1.307 119.841 121.223 -0.124 0.000 2.217 97 L HA -0.033 4.044 4.340 -0.438 0.000 0.211 97 L C 2.232 178.887 176.870 -0.358 0.000 1.107 97 L CA 0.771 55.378 54.840 -0.388 0.000 0.783 97 L CB -0.340 41.281 42.059 -0.731 0.000 0.919 97 L HN 0.372 nan 8.230 nan 0.000 0.442 98 M N -1.170 118.411 119.600 -0.032 0.000 2.633 98 M HA 0.038 4.255 4.480 -0.438 0.000 0.226 98 M C 0.185 176.538 176.300 0.089 0.000 1.137 98 M CA 0.261 55.660 55.300 0.165 0.000 1.020 98 M CB 0.096 32.827 32.600 0.219 0.000 1.675 98 M HN 0.057 nan 8.290 nan 0.000 0.500 99 S N -0.753 114.964 115.700 0.029 0.000 2.677 99 S HA 0.345 4.552 4.470 -0.438 0.000 0.304 99 S C -0.675 173.940 174.600 0.024 0.000 1.108 99 S CA -1.001 57.220 58.200 0.035 0.000 0.944 99 S CB 1.599 64.820 63.200 0.033 0.000 1.127 99 S HN 0.103 nan 8.310 nan 0.000 0.511 100 D N 1.419 121.838 120.400 0.033 0.000 2.390 100 D HA 0.199 4.576 4.640 -0.438 0.000 0.249 100 D C 0.771 177.087 176.300 0.025 0.000 1.144 100 D CA -0.032 53.984 54.000 0.027 0.000 0.880 100 D CB 0.998 41.816 40.800 0.031 0.000 1.182 100 D HN 0.291 nan 8.370 nan 0.000 0.451 101 K N 1.597 122.006 120.400 0.017 0.000 2.107 101 K HA -0.216 3.841 4.320 -0.438 0.000 0.211 101 K C 1.729 178.348 176.600 0.032 0.000 1.049 101 K CA 1.386 57.684 56.287 0.019 0.000 0.927 101 K CB 0.097 32.600 32.500 0.006 0.000 0.714 101 K HN 0.527 nan 8.250 nan 0.000 0.452 102 E N 0.978 121.194 120.200 0.027 0.000 2.358 102 E HA -0.101 3.987 4.350 -0.438 0.000 0.195 102 E C -0.163 176.460 176.600 0.038 0.000 1.010 102 E CA 0.685 57.102 56.400 0.029 0.000 0.856 102 E CB -0.501 29.212 29.700 0.021 0.000 0.795 102 E HN 0.501 nan 8.360 nan 0.000 0.504 103 D N 0.951 121.376 120.400 0.041 0.000 2.312 103 D HA 0.319 4.696 4.640 -0.438 0.000 0.248 103 D C -0.289 176.046 176.300 0.058 0.000 1.086 103 D CA -0.596 53.429 54.000 0.043 0.000 0.948 103 D CB 0.947 41.769 40.800 0.036 0.000 1.162 103 D HN -0.013 nan 8.370 nan 0.000 0.446 104 L N 0.354 121.607 121.223 0.050 0.000 2.309 104 L HA 0.394 4.471 4.340 -0.438 0.000 0.282 104 L C -0.735 176.159 176.870 0.040 0.000 1.036 104 L CA -1.226 53.649 54.840 0.058 0.000 0.806 104 L CB 1.152 43.235 42.059 0.040 0.000 1.220 104 L HN 0.313 nan 8.230 nan 0.000 0.429 105 L N 4.382 125.632 121.223 0.045 0.000 2.305 105 L HA 0.497 4.574 4.340 -0.438 0.000 0.284 105 L C -0.315 176.484 176.870 -0.117 0.000 1.013 105 L CA -0.082 54.756 54.840 -0.002 0.000 0.819 105 L CB 1.547 43.655 42.059 0.082 0.000 1.227 105 L HN 0.382 nan 8.230 nan 0.000 0.417 106 I N 4.512 125.028 120.570 -0.090 0.000 2.330 106 I HA 0.310 4.217 4.170 -0.438 0.000 0.286 106 I C -0.537 175.527 176.117 -0.088 0.000 1.025 106 I CA -0.654 60.583 61.300 -0.105 0.000 1.197 106 I CB 1.365 39.325 38.000 -0.068 0.000 1.358 106 I HN 0.144 nan 8.210 nan 0.000 0.467 107 V N 5.542 125.393 119.914 -0.105 0.000 2.364 107 V HA 0.361 4.218 4.120 -0.438 0.000 0.272 107 V C 0.289 176.392 176.094 0.015 0.000 1.036 107 V CA -0.267 62.028 62.300 -0.009 0.000 0.880 107 V CB 1.275 33.144 31.823 0.078 0.000 0.991 107 V HN 0.825 nan 8.190 nan 0.000 0.460 108 T N 4.109 118.668 114.554 0.008 0.000 2.906 108 T HA 0.530 4.618 4.350 -0.438 0.000 0.302 108 T C -2.890 171.789 174.700 -0.035 0.000 1.002 108 T CA -2.262 59.838 62.100 -0.001 0.000 0.988 108 T CB 1.877 70.740 68.868 -0.008 0.000 0.972 108 T HN 0.321 nan 8.240 nan 0.000 0.447 109 P HA 0.153 nan 4.420 nan 0.000 0.269 109 P C 0.999 178.123 177.300 -0.293 0.000 1.209 109 P CA -0.395 62.566 63.100 -0.231 0.000 0.776 109 P CB 0.670 32.116 31.700 -0.424 0.000 0.876 110 S N -0.003 115.584 115.700 -0.188 0.000 2.478 110 S HA -0.074 4.133 4.470 -0.438 0.000 0.222 110 S C 0.771 175.274 174.600 -0.163 0.000 1.008 110 S CA 0.428 58.547 58.200 -0.134 0.000 0.928 110 S CB -0.785 62.422 63.200 0.012 0.000 0.781 110 S HN 0.504 nan 8.310 nan 0.000 0.518 111 D N 0.691 120.964 120.400 -0.212 0.000 2.676 111 D HA 0.099 4.476 4.640 -0.438 0.000 0.239 111 D C -0.196 176.031 176.300 -0.121 0.000 1.213 111 D CA -0.274 53.632 54.000 -0.156 0.000 0.835 111 D CB -1.101 39.629 40.800 -0.117 0.000 1.009 111 D HN 0.569 nan 8.370 nan 0.000 0.479 112 H N -0.178 118.782 119.070 -0.184 0.000 2.469 112 H HA 0.425 4.734 4.556 -0.412 0.000 0.342 112 H C -0.661 174.459 175.328 -0.346 0.000 1.115 112 H CA -1.063 54.819 56.048 -0.278 0.000 1.204 112 H CB 2.188 31.868 29.762 -0.136 0.000 1.492 112 H HN 0.030 nan 8.280 nan 0.000 0.499 113 L N 5.332 126.353 121.223 -0.336 0.000 2.305 113 L HA 0.453 4.530 4.340 -0.438 0.000 0.284 113 L C -1.163 175.521 176.870 -0.311 0.000 1.013 113 L CA -0.615 53.996 54.840 -0.382 0.000 0.819 113 L CB 0.634 42.401 42.059 -0.487 0.000 1.227 113 L HN 0.592 nan 8.230 nan 0.000 0.417 114 I N 4.759 125.181 120.570 -0.248 0.000 2.468 114 I HA 0.232 4.139 4.170 -0.438 0.000 0.285 114 I C 0.198 176.218 176.117 -0.163 0.000 1.039 114 I CA -0.247 60.950 61.300 -0.171 0.000 1.074 114 I CB 2.025 39.904 38.000 -0.203 0.000 1.228 114 I HN 0.570 nan 8.210 nan 0.000 0.436 115 K N 1.952 122.292 120.400 -0.101 0.000 2.214 115 K HA 0.062 4.119 4.320 -0.438 0.000 0.201 115 K C 0.508 177.081 176.600 -0.046 0.000 1.049 115 K CA 0.341 56.581 56.287 -0.080 0.000 0.978 115 K CB 0.270 32.732 32.500 -0.063 0.000 0.842 115 K HN 0.439 nan 8.250 nan 0.000 0.474 116 D N 1.653 122.044 120.400 -0.015 0.000 2.383 116 D HA -0.022 4.355 4.640 -0.438 0.000 0.245 116 D C 0.486 176.804 176.300 0.029 0.000 1.263 116 D CA 0.104 54.109 54.000 0.009 0.000 0.936 116 D CB 0.823 41.638 40.800 0.025 0.000 1.053 116 D HN 0.045 nan 8.370 nan 0.000 0.507 117 L N 3.671 124.900 121.223 0.010 0.000 2.313 117 L HA -0.095 3.983 4.340 -0.438 0.000 0.214 117 L C 2.037 178.957 176.870 0.083 0.000 1.119 117 L CA 0.783 55.640 54.840 0.027 0.000 0.809 117 L CB 0.188 42.232 42.059 -0.025 0.000 0.933 117 L HN 0.292 nan 8.230 nan 0.000 0.449 118 Q N -0.230 119.602 119.800 0.052 0.000 2.096 118 Q HA -0.029 4.048 4.340 -0.438 0.000 0.197 118 Q C 2.150 178.179 176.000 0.048 0.000 0.964 118 Q CA 1.732 57.561 55.803 0.043 0.000 0.838 118 Q CB -0.195 28.556 28.738 0.022 0.000 0.906 118 Q HN 0.508 nan 8.270 nan 0.000 0.444 119 A N -0.761 122.092 122.820 0.054 0.000 2.015 119 A HA -0.167 3.891 4.320 -0.438 0.000 0.219 119 A C 1.941 179.562 177.584 0.062 0.000 1.163 119 A CA 1.322 53.386 52.037 0.046 0.000 0.646 119 A CB -0.863 18.164 19.000 0.045 0.000 0.806 119 A HN 0.566 nan 8.150 nan 0.000 0.448 120 Y N 0.322 120.606 120.300 -0.027 0.000 2.163 120 Y HA -0.157 4.117 4.550 -0.460 0.000 0.288 120 Y C 2.304 178.183 175.900 -0.036 0.000 1.136 120 Y CA 2.205 60.277 58.100 -0.046 0.000 1.147 120 Y CB -0.262 38.158 38.460 -0.067 0.000 0.987 120 Y HN 0.449 nan 8.280 nan 0.000 0.509 121 E N -0.256 119.982 120.200 0.063 0.000 2.153 121 E HA -0.206 3.881 4.350 -0.438 0.000 0.194 121 E C 1.822 178.382 176.600 -0.065 0.000 0.988 121 E CA 1.302 57.698 56.400 -0.007 0.000 0.811 121 E CB -0.060 29.669 29.700 0.049 0.000 0.746 121 E HN 0.494 nan 8.360 nan 0.000 0.466 122 N N 0.405 119.079 118.700 -0.044 0.000 2.080 122 N HA -0.143 4.335 4.740 -0.438 0.000 0.189 122 N C 1.724 177.198 175.510 -0.060 0.000 1.036 122 N CA 1.371 54.396 53.050 -0.043 0.000 0.846 122 N CB -0.565 37.906 38.487 -0.026 0.000 1.015 122 N HN 0.194 nan 8.380 nan 0.000 0.423 123 A N 1.736 124.516 122.820 -0.067 0.000 1.940 123 A HA -0.117 3.940 4.320 -0.438 0.000 0.219 123 A C 2.178 179.777 177.584 0.025 0.000 1.176 123 A CA 0.983 53.012 52.037 -0.014 0.000 0.631 123 A CB -0.474 18.561 19.000 0.057 0.000 0.814 123 A HN 0.133 nan 8.150 nan 0.000 0.446 124 I N -0.143 120.355 120.570 -0.121 0.000 2.163 124 I HA -0.196 3.711 4.170 -0.438 0.000 0.240 124 I C 2.287 178.375 176.117 -0.049 0.000 1.081 124 I CA 1.547 62.782 61.300 -0.107 0.000 1.353 124 I CB -1.134 36.704 38.000 -0.271 0.000 1.054 124 I HN 0.353 nan 8.210 nan 0.000 0.407 125 K N 0.713 121.077 120.400 -0.060 0.000 2.147 125 K HA -0.168 3.889 4.320 -0.438 0.000 0.205 125 K C 2.078 178.652 176.600 -0.043 0.000 1.049 125 K CA 1.044 57.306 56.287 -0.042 0.000 0.936 125 K CB -0.002 32.476 32.500 -0.036 0.000 0.722 125 K HN 0.349 nan 8.250 nan 0.000 0.446 126 K N 0.462 120.827 120.400 -0.059 0.000 1.985 126 K HA -0.110 3.947 4.320 -0.438 0.000 0.210 126 K C 2.239 178.779 176.600 -0.100 0.000 1.047 126 K CA 1.292 57.529 56.287 -0.083 0.000 0.932 126 K CB -0.213 32.221 32.500 -0.111 0.000 0.716 126 K HN 0.073 nan 8.250 nan 0.000 0.439 127 A N 1.770 124.517 122.820 -0.122 0.000 1.948 127 A HA -0.192 3.865 4.320 -0.438 0.000 0.220 127 A C 2.073 179.627 177.584 -0.052 0.000 1.177 127 A CA 1.417 53.363 52.037 -0.150 0.000 0.636 127 A CB -0.614 18.311 19.000 -0.125 0.000 0.815 127 A HN 0.166 nan 8.150 nan 0.000 0.449 128 I N 0.032 120.589 120.570 -0.021 0.000 2.208 128 I HA -0.228 3.679 4.170 -0.438 0.000 0.245 128 I C 2.144 178.268 176.117 0.011 0.000 1.097 128 I CA 2.212 63.512 61.300 -0.001 0.000 1.363 128 I CB -1.428 36.568 38.000 -0.006 0.000 1.051 128 I HN 0.389 nan 8.210 nan 0.000 0.413 129 D N 0.827 121.226 120.400 -0.002 0.000 2.097 129 D HA -0.143 4.235 4.640 -0.438 0.000 0.197 129 D C 2.394 178.722 176.300 0.047 0.000 0.984 129 D CA 0.944 54.951 54.000 0.012 0.000 0.826 129 D CB 0.002 40.798 40.800 -0.007 0.000 0.973 129 D HN 0.217 nan 8.370 nan 0.000 0.460 130 L N 0.049 121.294 121.223 0.035 0.000 2.079 130 L HA -0.151 3.926 4.340 -0.438 0.000 0.210 130 L C 2.516 179.531 176.870 0.241 0.000 1.081 130 L CA 1.148 56.060 54.840 0.120 0.000 0.752 130 L CB -0.495 41.546 42.059 -0.029 0.000 0.896 130 L HN 0.072 nan 8.230 nan 0.000 0.433 131 A N -0.573 122.332 122.820 0.141 0.000 1.972 131 A HA -0.220 3.837 4.320 -0.438 0.000 0.219 131 A C 2.201 179.855 177.584 0.117 0.000 1.169 131 A CA 1.328 53.458 52.037 0.154 0.000 0.635 131 A CB -0.378 18.689 19.000 0.111 0.000 0.810 131 A HN 0.498 nan 8.150 nan 0.000 0.446 132 Q N -0.390 119.461 119.800 0.086 0.000 2.369 132 Q HA -0.064 4.013 4.340 -0.438 0.000 0.206 132 Q C 1.389 177.411 176.000 0.038 0.000 0.963 132 Q CA 0.962 56.798 55.803 0.054 0.000 0.894 132 Q CB -0.063 28.698 28.738 0.039 0.000 0.965 132 Q HN 0.608 nan 8.270 nan 0.000 0.475 133 K N -0.688 119.755 120.400 0.072 0.000 2.418 133 K HA 0.054 4.111 4.320 -0.438 0.000 0.195 133 K C 0.904 177.383 176.600 -0.202 0.000 1.035 133 K CA 0.793 57.089 56.287 0.015 0.000 1.003 133 K CB 0.669 33.287 32.500 0.197 0.000 0.793 133 K HN 0.309 nan 8.250 nan 0.000 0.494 134 G N 1.264 109.975 108.800 -0.148 0.000 2.143 134 G HA2 -0.191 3.506 3.960 -0.438 0.000 0.175 134 G HA3 -0.191 3.506 3.960 -0.438 0.000 0.175 134 G C -0.190 174.544 174.900 -0.276 0.000 1.004 134 G CA -0.642 44.326 45.100 -0.221 0.000 0.671 134 G HN 0.137 nan 8.290 nan 0.000 0.512 135 F N -0.017 119.969 119.950 0.061 0.000 2.403 135 F HA 0.712 4.978 4.527 -0.434 0.000 0.326 135 F C 1.051 176.937 175.800 0.143 0.000 1.081 135 F CA -1.083 56.961 58.000 0.073 0.000 1.041 135 F CB 1.190 40.212 39.000 0.036 0.000 1.234 135 F HN -0.124 nan 8.300 nan 0.000 0.503 136 L N 3.242 124.701 121.223 0.394 0.000 2.255 136 L HA 0.430 4.507 4.340 -0.438 0.000 0.289 136 L C -0.897 176.180 176.870 0.344 0.000 1.046 136 L CA -0.753 54.349 54.840 0.438 0.000 0.816 136 L CB 0.782 43.043 42.059 0.337 0.000 1.197 136 L HN 0.266 nan 8.230 nan 0.000 0.427 137 V N 2.297 122.382 119.914 0.285 0.000 2.394 137 V HA 0.422 4.279 4.120 -0.438 0.000 0.282 137 V C 0.359 176.518 176.094 0.109 0.000 1.031 137 V CA -0.307 62.026 62.300 0.054 0.000 0.881 137 V CB 1.552 33.305 31.823 -0.117 0.000 0.982 137 V HN 0.764 nan 8.190 nan 0.000 0.451 138 T N 4.028 118.582 114.554 0.000 0.000 2.927 138 T HA 0.774 4.861 4.350 -0.438 0.000 0.286 138 T C -1.323 173.185 174.700 -0.319 0.000 1.040 138 T CA -0.337 61.796 62.100 0.055 0.000 1.010 138 T CB 1.050 70.093 68.868 0.291 0.000 1.177 138 T HN 0.302 nan 8.240 nan 0.000 0.546 139 F N 0.554 120.365 119.950 -0.231 0.000 2.518 139 F HA 0.607 4.759 4.527 -0.625 0.000 0.323 139 F C 0.817 176.410 175.800 -0.346 0.000 1.129 139 F CA -0.771 57.049 58.000 -0.299 0.000 0.920 139 F CB 2.011 40.813 39.000 -0.331 0.000 1.160 139 F HN 0.676 nan 8.300 nan 0.000 0.440 140 G N 1.857 110.513 108.800 -0.241 0.000 2.367 140 G HA2 0.583 4.281 3.960 -0.438 0.000 0.314 140 G HA3 0.583 4.281 3.960 -0.438 0.000 0.314 140 G C -1.535 173.277 174.900 -0.147 0.000 1.130 140 G CA -0.585 44.349 45.100 -0.277 0.000 0.864 140 G HN 0.474 nan 8.290 nan 0.000 0.486 141 V N 1.593 121.446 119.914 -0.103 0.000 2.531 141 V HA 0.342 4.199 4.120 -0.438 0.000 0.301 141 V C 0.310 176.386 176.094 -0.029 0.000 1.034 141 V CA -0.956 61.278 62.300 -0.110 0.000 0.865 141 V CB 1.869 33.449 31.823 -0.405 0.000 0.995 141 V HN 0.978 nan 8.190 nan 0.000 0.424 142 S N 5.642 121.325 115.700 -0.028 0.000 2.498 142 S HA 0.431 4.639 4.470 -0.438 0.000 0.281 142 S C -0.111 174.351 174.600 -0.230 0.000 1.265 142 S CA -0.415 57.658 58.200 -0.212 0.000 1.071 142 S CB -0.127 62.982 63.200 -0.152 0.000 0.894 142 S HN 0.509 nan 8.310 nan 0.000 0.491 143 I N 3.313 123.605 120.570 -0.464 0.000 2.618 143 I HA 0.059 3.966 4.170 -0.438 0.000 0.284 143 I C 0.672 176.672 176.117 -0.194 0.000 1.146 143 I CA -0.212 60.750 61.300 -0.563 0.000 1.425 143 I CB 0.397 37.892 38.000 -0.843 0.000 1.383 143 I HN 0.791 nan 8.210 nan 0.000 0.562 144 D N 4.143 124.541 120.400 -0.004 0.000 2.995 144 D HA 0.073 4.451 4.640 -0.438 0.000 0.289 144 D C -0.065 176.290 176.300 0.093 0.000 1.116 144 D CA 0.125 54.148 54.000 0.039 0.000 0.994 144 D CB 0.052 40.890 40.800 0.063 0.000 1.209 144 D HN 0.187 nan 8.370 nan 0.000 0.458 145 K N 1.704 122.222 120.400 0.197 0.000 2.292 145 K HA 0.368 4.425 4.320 -0.438 0.000 0.270 145 K C -2.461 174.357 176.600 0.362 0.000 1.062 145 K CA -2.048 54.369 56.287 0.217 0.000 0.916 145 K CB 1.585 34.195 32.500 0.184 0.000 1.166 145 K HN 0.096 nan 8.250 nan 0.000 0.458 146 P HA 0.007 nan 4.420 nan 0.000 0.263 146 P C -1.291 176.250 177.300 0.401 0.000 1.601 146 P CA -0.426 62.917 63.100 0.405 0.000 1.161 146 P CB -0.260 31.581 31.700 0.234 0.000 1.730 147 N N 0.210 119.211 118.700 0.502 0.000 2.456 147 N HA 0.309 4.786 4.740 -0.438 0.000 0.296 147 N C 0.723 176.480 175.510 0.413 0.000 1.102 147 N CA -0.719 52.538 53.050 0.345 0.000 0.924 147 N CB 0.747 39.373 38.487 0.232 0.000 1.186 147 N HN 0.020 nan 8.380 nan 0.000 0.492 148 T N -2.382 112.322 114.554 0.251 0.000 3.188 148 T HA 0.162 4.249 4.350 -0.438 0.000 0.250 148 T C 0.492 175.300 174.700 0.181 0.000 1.077 148 T CA 0.034 62.272 62.100 0.230 0.000 0.967 148 T CB -0.405 68.530 68.868 0.112 0.000 1.006 148 T HN 0.660 nan 8.240 nan 0.000 0.552 149 E N -0.189 120.074 120.200 0.104 0.000 2.400 149 E HA 0.235 4.322 4.350 -0.438 0.000 0.195 149 E C -0.344 176.228 176.600 -0.048 0.000 1.012 149 E CA 0.016 56.392 56.400 -0.040 0.000 0.875 149 E CB 0.195 29.769 29.700 -0.210 0.000 0.859 149 E HN 0.469 nan 8.360 nan 0.000 0.498 150 F N 0.551 120.616 119.950 0.192 0.000 2.380 150 F HA 0.417 4.701 4.527 -0.405 0.000 0.319 150 F C 1.235 177.257 175.800 0.371 0.000 1.113 150 F CA -0.643 57.471 58.000 0.191 0.000 1.056 150 F CB 0.735 39.692 39.000 -0.072 0.000 1.289 150 F HN -0.223 nan 8.300 nan 0.000 0.515 151 G N 0.244 109.406 108.800 0.603 0.000 2.377 151 G HA2 0.379 4.077 3.960 -0.438 0.000 0.299 151 G HA3 0.379 4.077 3.960 -0.438 0.000 0.299 151 G C -2.007 173.042 174.900 0.250 0.000 1.150 151 G CA -0.165 45.220 45.100 0.475 0.000 0.847 151 G HN 0.377 nan 8.290 nan 0.000 0.501 152 Y N 1.155 121.427 120.300 -0.047 0.000 2.328 152 Y HA 0.427 4.732 4.550 -0.409 0.000 0.337 152 Y C 0.502 176.214 175.900 -0.313 0.000 0.966 152 Y CA -0.784 57.299 58.100 -0.027 0.000 1.136 152 Y CB 1.668 40.210 38.460 0.137 0.000 1.170 152 Y HN 0.304 nan 8.280 nan 0.000 0.470 153 I N 3.262 123.723 120.570 -0.181 0.000 2.321 153 I HA 0.216 4.124 4.170 -0.438 0.000 0.291 153 I C 0.038 176.030 176.117 -0.208 0.000 0.998 153 I CA -0.627 60.519 61.300 -0.257 0.000 1.227 153 I CB 1.232 39.089 38.000 -0.238 0.000 1.368 153 I HN 0.551 nan 8.210 nan 0.000 0.466 154 E N 5.283 125.252 120.200 -0.384 0.000 2.105 154 E HA 0.266 4.353 4.350 -0.438 0.000 0.285 154 E C -0.838 175.492 176.600 -0.450 0.000 1.055 154 E CA -0.094 55.795 56.400 -0.853 0.000 0.843 154 E CB 0.839 30.011 29.700 -0.881 0.000 1.067 154 E HN 0.521 nan 8.360 nan 0.000 0.398 155 S N 5.797 121.283 115.700 -0.357 0.000 2.775 155 S HA 0.296 4.503 4.470 -0.438 0.000 0.277 155 S C -1.977 172.553 174.600 -0.117 0.000 1.156 155 S CA -1.400 56.680 58.200 -0.200 0.000 1.081 155 S CB 1.201 64.272 63.200 -0.215 0.000 1.054 155 S HN 0.508 nan 8.310 nan 0.000 0.482 156 P HA -0.061 nan 4.420 nan 0.000 0.216 156 P C 0.537 177.808 177.300 -0.049 0.000 1.153 156 P CA 1.288 64.333 63.100 -0.092 0.000 0.844 156 P CB -0.108 31.538 31.700 -0.090 0.000 0.787 157 N N -1.746 116.914 118.700 -0.068 0.000 2.230 157 N HA 0.203 4.680 4.740 -0.438 0.000 0.202 157 N C 1.168 176.627 175.510 -0.085 0.000 1.119 157 N CA 0.405 53.416 53.050 -0.065 0.000 0.851 157 N CB -0.673 37.769 38.487 -0.075 0.000 0.990 157 N HN 0.157 nan 8.380 nan 0.000 0.497 158 G N -0.294 108.442 108.800 -0.106 0.000 2.153 158 G HA2 -0.290 3.407 3.960 -0.438 0.000 0.252 158 G HA3 -0.290 3.407 3.960 -0.438 0.000 0.252 158 G C 0.249 174.975 174.900 -0.289 0.000 0.994 158 G CA 0.860 45.824 45.100 -0.226 0.000 0.698 158 G HN 0.498 nan 8.290 nan 0.000 0.521 159 L N -1.489 119.587 121.223 -0.244 0.000 2.463 159 L HA 0.472 4.549 4.340 -0.438 0.000 0.208 159 L C -0.020 176.703 176.870 -0.245 0.000 1.082 159 L CA 0.527 55.214 54.840 -0.255 0.000 0.997 159 L CB 0.313 42.244 42.059 -0.214 0.000 1.953 159 L HN 0.023 nan 8.230 nan 0.000 0.499 160 D N 1.711 121.996 120.400 -0.193 0.000 2.256 160 D HA 0.367 4.744 4.640 -0.438 0.000 0.250 160 D C -0.479 175.733 176.300 -0.147 0.000 1.093 160 D CA 0.159 54.063 54.000 -0.160 0.000 0.882 160 D CB 2.312 43.043 40.800 -0.115 0.000 1.185 160 D HN 0.090 nan 8.370 nan 0.000 0.437 161 V N 0.690 120.535 119.914 -0.114 0.000 2.370 161 V HA 0.257 4.114 4.120 -0.438 0.000 0.283 161 V C 0.958 177.012 176.094 -0.067 0.000 1.023 161 V CA -0.480 61.759 62.300 -0.101 0.000 0.857 161 V CB 1.740 33.529 31.823 -0.055 0.000 0.985 161 V HN 0.403 nan 8.190 nan 0.000 0.443 162 K N 4.257 124.593 120.400 -0.105 0.000 2.116 162 K HA 0.117 4.174 4.320 -0.438 0.000 0.203 162 K C 0.807 177.387 176.600 -0.033 0.000 1.052 162 K CA 1.028 57.270 56.287 -0.074 0.000 0.952 162 K CB 0.105 32.536 32.500 -0.116 0.000 0.729 162 K HN 0.903 nan 8.250 nan 0.000 0.446 163 R N -0.971 119.504 120.500 -0.041 0.000 2.741 163 R HA 0.171 4.249 4.340 -0.438 0.000 0.276 163 R C -1.981 174.377 176.300 0.097 0.000 1.028 163 R CA -0.646 55.481 56.100 0.044 0.000 0.865 163 R CB 0.232 30.564 30.300 0.053 0.000 1.268 163 R HN -0.064 nan 8.270 nan 0.000 0.475 164 F N 3.207 123.182 119.950 0.042 0.000 2.449 164 F HA 0.525 4.775 4.527 -0.462 0.000 0.342 164 F C 0.034 175.915 175.800 0.136 0.000 1.127 164 F CA -1.001 57.061 58.000 0.103 0.000 0.975 164 F CB 1.267 40.322 39.000 0.092 0.000 1.146 164 F HN 0.407 nan 8.300 nan 0.000 0.444 165 I N 3.867 124.600 120.570 0.272 0.000 2.437 165 I HA 0.413 4.320 4.170 -0.438 0.000 0.279 165 I C -0.812 175.529 176.117 0.373 0.000 1.028 165 I CA -0.540 60.952 61.300 0.321 0.000 1.142 165 I CB 1.301 39.441 38.000 0.233 0.000 1.266 165 I HN 0.583 nan 8.210 nan 0.000 0.461 166 E N 6.446 126.935 120.200 0.483 0.000 2.229 166 E HA 0.191 4.278 4.350 -0.438 0.000 0.283 166 E C -0.593 176.198 176.600 0.318 0.000 1.030 166 E CA -0.480 56.208 56.400 0.481 0.000 0.836 166 E CB 0.775 30.786 29.700 0.518 0.000 1.068 166 E HN 0.515 nan 8.360 nan 0.000 0.401 167 K N 2.634 123.229 120.400 0.325 0.000 4.868 167 K HA -0.138 3.919 4.320 -0.438 0.000 0.314 167 K C -2.343 174.334 176.600 0.130 0.000 0.932 167 K CA 0.109 56.530 56.287 0.223 0.000 0.998 167 K CB -1.016 31.587 32.500 0.171 0.000 1.704 167 K HN 0.462 nan 8.250 nan 0.000 0.426 168 P HA 0.108 nan 4.420 nan 0.000 0.279 168 P C -0.172 177.100 177.300 -0.046 0.000 1.276 168 P CA -0.671 62.411 63.100 -0.029 0.000 0.801 168 P CB 0.756 32.358 31.700 -0.163 0.000 1.127 169 S N -0.125 115.534 115.700 -0.068 0.000 2.593 169 S HA 0.034 4.241 4.470 -0.438 0.000 0.269 169 S C 1.157 175.697 174.600 -0.101 0.000 1.334 169 S CA -0.584 57.577 58.200 -0.065 0.000 1.015 169 S CB -0.032 63.129 63.200 -0.065 0.000 0.912 169 S HN 0.364 nan 8.310 nan 0.000 0.541 170 L N 0.997 122.184 121.223 -0.061 0.000 2.456 170 L HA -0.028 4.049 4.340 -0.438 0.000 0.224 170 L C 1.552 178.362 176.870 -0.099 0.000 1.148 170 L CA 1.534 56.340 54.840 -0.055 0.000 0.825 170 L CB -1.131 40.919 42.059 -0.015 0.000 0.937 170 L HN 0.754 nan 8.230 nan 0.000 0.450 171 D N -0.712 119.612 120.400 -0.125 0.000 2.103 171 D HA -0.148 4.229 4.640 -0.438 0.000 0.199 171 D C 1.795 177.927 176.300 -0.281 0.000 0.978 171 D CA 0.826 54.730 54.000 -0.161 0.000 0.829 171 D CB 0.054 40.773 40.800 -0.136 0.000 0.981 171 D HN 0.284 nan 8.370 nan 0.000 0.464 172 K N 1.120 121.304 120.400 -0.360 0.000 2.097 172 K HA 0.025 4.082 4.320 -0.438 0.000 0.205 172 K C 2.081 178.225 176.600 -0.759 0.000 1.050 172 K CA 0.587 56.464 56.287 -0.683 0.000 0.938 172 K CB -0.254 31.915 32.500 -0.553 0.000 0.718 172 K HN 0.047 nan 8.250 nan 0.000 0.442 173 A N 0.522 123.080 122.820 -0.437 0.000 2.067 173 A HA -0.071 3.986 4.320 -0.438 0.000 0.219 173 A C 2.027 179.523 177.584 -0.148 0.000 1.158 173 A CA 1.002 52.848 52.037 -0.318 0.000 0.661 173 A CB -0.212 18.715 19.000 -0.120 0.000 0.801 173 A HN 0.150 nan 8.150 nan 0.000 0.452 174 I N -1.309 119.154 120.570 -0.178 0.000 3.035 174 I HA 0.019 3.926 4.170 -0.438 0.000 0.271 174 I C 2.106 178.130 176.117 -0.156 0.000 1.190 174 I CA 0.822 62.055 61.300 -0.110 0.000 1.472 174 I CB 0.132 38.086 38.000 -0.078 0.000 1.116 174 I HN 0.431 nan 8.210 nan 0.000 0.443 175 E N 0.006 120.028 120.200 -0.297 0.000 2.107 175 E HA -0.161 3.927 4.350 -0.438 0.000 0.191 175 E C 1.594 178.054 176.600 -0.233 0.000 0.982 175 E CA 1.114 57.326 56.400 -0.313 0.000 0.809 175 E CB 0.072 29.483 29.700 -0.482 0.000 0.756 175 E HN 0.342 nan 8.360 nan 0.000 0.459 176 F N 0.682 120.446 119.950 -0.311 0.000 2.780 176 F HA 0.078 4.344 4.527 -0.436 0.000 0.299 176 F C 2.217 177.850 175.800 -0.278 0.000 1.146 176 F CA 0.358 58.040 58.000 -0.531 0.000 1.428 176 F CB -0.470 37.764 39.000 -1.276 0.000 1.115 176 F HN 0.084 nan 8.300 nan 0.000 0.583 177 Q N 1.226 121.021 119.800 -0.009 0.000 2.020 177 Q HA -0.160 3.917 4.340 -0.438 0.000 0.198 177 Q C 2.358 178.367 176.000 0.015 0.000 0.974 177 Q CA 1.773 57.579 55.803 0.005 0.000 0.829 177 Q CB -0.211 28.524 28.738 -0.005 0.000 0.894 177 Q HN 0.278 nan 8.270 nan 0.000 0.433 178 K N -0.761 119.645 120.400 0.010 0.000 2.097 178 K HA -0.063 3.994 4.320 -0.438 0.000 0.205 178 K C 2.138 178.770 176.600 0.054 0.000 1.050 178 K CA 1.302 57.600 56.287 0.018 0.000 0.938 178 K CB -0.114 32.387 32.500 0.003 0.000 0.718 178 K HN 0.162 nan 8.250 nan 0.000 0.442 179 S N -0.067 115.697 115.700 0.108 0.000 2.370 179 S HA -0.029 4.179 4.470 -0.438 0.000 0.226 179 S C 0.747 175.437 174.600 0.150 0.000 1.033 179 S CA 1.022 59.325 58.200 0.170 0.000 1.011 179 S CB -0.510 62.885 63.200 0.324 0.000 0.852 179 S HN 0.734 nan 8.310 nan 0.000 0.457 180 G N -0.720 108.177 108.800 0.161 0.000 2.733 180 G HA2 0.302 3.999 3.960 -0.438 0.000 0.686 180 G HA3 0.302 3.999 3.960 -0.438 0.000 0.686 180 G C 0.551 175.488 174.900 0.062 0.000 1.373 180 G CA -0.448 44.695 45.100 0.071 0.000 0.838 180 G HN 1.403 nan 8.290 nan 0.000 0.588 181 G N -1.230 107.520 108.800 -0.084 0.000 2.160 181 G HA2 0.027 3.724 3.960 -0.438 0.000 0.244 181 G HA3 0.027 3.724 3.960 -0.438 0.000 0.244 181 G C 0.152 174.870 174.900 -0.303 0.000 1.022 181 G CA 0.912 45.914 45.100 -0.162 0.000 0.741 181 G HN 1.579 nan 8.290 nan 0.000 0.508 182 F N -0.329 119.464 119.950 -0.261 0.000 2.482 182 F HA 0.736 4.994 4.527 -0.448 0.000 0.331 182 F C 0.253 175.774 175.800 -0.465 0.000 1.115 182 F CA -0.983 56.886 58.000 -0.218 0.000 0.955 182 F CB 1.547 40.485 39.000 -0.103 0.000 1.136 182 F HN 0.076 nan 8.300 nan 0.000 0.452 183 Y N 2.045 122.241 120.300 -0.172 0.000 2.524 183 Y HA 0.491 4.772 4.550 -0.448 0.000 0.344 183 Y C -0.648 174.994 175.900 -0.429 0.000 1.012 183 Y CA -1.298 56.609 58.100 -0.323 0.000 1.068 183 Y CB 1.332 39.635 38.460 -0.261 0.000 1.249 183 Y HN 0.287 nan 8.280 nan 0.000 0.468 184 F N 1.647 121.408 119.950 -0.316 0.000 2.495 184 F HA 0.079 4.314 4.527 -0.487 0.000 0.365 184 F C 0.627 176.178 175.800 -0.416 0.000 1.090 184 F CA -0.815 56.880 58.000 -0.509 0.000 1.235 184 F CB 0.211 38.782 39.000 -0.715 0.000 1.119 184 F HN 0.444 nan 8.300 nan 0.000 0.562 185 N N 1.084 119.740 118.700 -0.074 0.000 2.468 185 N HA -0.026 4.451 4.740 -0.438 0.000 0.265 185 N C 0.949 176.362 175.510 -0.162 0.000 1.199 185 N CA 0.515 53.533 53.050 -0.052 0.000 0.928 185 N CB 0.910 39.510 38.487 0.189 0.000 1.059 185 N HN 0.548 nan 8.380 nan 0.000 0.467 186 S N 2.745 118.241 115.700 -0.340 0.000 2.453 186 S HA 0.067 4.274 4.470 -0.438 0.000 0.231 186 S C 1.516 176.113 174.600 -0.005 0.000 1.005 186 S CA 0.780 58.642 58.200 -0.563 0.000 0.949 186 S CB -0.546 62.232 63.200 -0.702 0.000 0.774 186 S HN 1.012 nan 8.310 nan 0.000 0.510 187 G N 0.877 109.644 108.800 -0.055 0.000 2.225 187 G HA2 -0.261 3.436 3.960 -0.438 0.000 0.254 187 G HA3 -0.261 3.436 3.960 -0.438 0.000 0.254 187 G C 0.105 174.828 174.900 -0.295 0.000 0.988 187 G CA 0.367 45.469 45.100 0.004 0.000 0.625 187 G HN 0.539 nan 8.290 nan 0.000 0.527 188 M N -0.384 119.010 119.600 -0.343 0.000 2.247 188 M HA 0.703 4.920 4.480 -0.438 0.000 0.326 188 M C -0.136 175.771 176.300 -0.656 0.000 1.134 188 M CA 0.260 55.344 55.300 -0.360 0.000 1.136 188 M CB 0.630 32.992 32.600 -0.398 0.000 1.454 188 M HN 0.097 nan 8.290 nan 0.000 0.467 189 F N -0.466 119.520 119.950 0.060 0.000 2.665 189 F HA 0.594 4.940 4.527 -0.303 0.000 0.308 189 F C -0.973 174.611 175.800 -0.361 0.000 1.112 189 F CA -1.040 56.923 58.000 -0.061 0.000 0.972 189 F CB 1.716 40.629 39.000 -0.146 0.000 1.295 189 F HN 0.155 nan 8.300 nan 0.000 0.440 190 V N 3.096 122.886 119.914 -0.206 0.000 2.709 190 V HA 0.771 4.628 4.120 -0.438 0.000 0.308 190 V C -1.147 174.713 176.094 -0.390 0.000 1.062 190 V CA -0.920 61.161 62.300 -0.365 0.000 0.901 190 V CB 1.991 33.788 31.823 -0.043 0.000 1.003 190 V HN 0.628 nan 8.190 nan 0.000 0.425 191 F N 0.070 120.092 119.950 0.121 0.000 2.769 191 F HA 0.482 4.751 4.527 -0.431 0.000 0.313 191 F C -0.743 175.104 175.800 0.078 0.000 1.146 191 F CA -1.098 56.970 58.000 0.114 0.000 0.934 191 F CB 1.459 40.552 39.000 0.154 0.000 1.283 191 F HN 0.505 nan 8.300 nan 0.000 0.443 192 Q N 1.219 121.220 119.800 0.334 0.000 2.373 192 Q HA 0.557 4.634 4.340 -0.438 0.000 0.255 192 Q C 0.995 177.141 176.000 0.243 0.000 0.980 192 Q CA 0.433 56.366 55.803 0.218 0.000 0.882 192 Q CB 1.911 30.727 28.738 0.129 0.000 1.249 192 Q HN 1.016 nan 8.270 nan 0.000 0.438 193 A N 3.823 126.747 122.820 0.174 0.000 1.883 193 A HA -0.164 3.894 4.320 -0.438 0.000 0.217 193 A C 1.775 179.434 177.584 0.125 0.000 1.186 193 A CA 1.924 54.048 52.037 0.146 0.000 0.624 193 A CB -1.259 17.792 19.000 0.085 0.000 0.822 193 A HN 0.991 nan 8.150 nan 0.000 0.444 194 G N -0.583 108.262 108.800 0.074 0.000 2.446 194 G HA2 -0.170 3.527 3.960 -0.438 0.000 0.217 194 G HA3 -0.170 3.527 3.960 -0.438 0.000 0.217 194 G C 1.700 176.606 174.900 0.010 0.000 1.168 194 G CA 1.755 46.873 45.100 0.030 0.000 0.771 194 G HN 0.993 nan 8.290 nan 0.000 0.551 195 V N -0.149 119.782 119.914 0.028 0.000 2.427 195 V HA -0.059 3.798 4.120 -0.438 0.000 0.248 195 V C 2.320 178.383 176.094 -0.051 0.000 1.051 195 V CA 2.150 64.447 62.300 -0.005 0.000 1.048 195 V CB -0.519 31.313 31.823 0.016 0.000 0.666 195 V HN 0.314 nan 8.190 nan 0.000 0.456 196 F N 0.876 120.713 119.950 -0.189 0.000 2.095 196 F HA -0.157 4.105 4.527 -0.440 0.000 0.298 196 F C 1.922 177.562 175.800 -0.267 0.000 1.104 196 F CA 2.506 60.269 58.000 -0.395 0.000 1.232 196 F CB -0.211 38.378 39.000 -0.685 0.000 0.987 196 F HN 0.192 nan 8.300 nan 0.000 0.475 197 L N -0.135 120.988 121.223 -0.166 0.000 2.201 197 L HA -0.163 3.914 4.340 -0.438 0.000 0.212 197 L C 1.896 178.620 176.870 -0.242 0.000 1.105 197 L CA 0.946 55.651 54.840 -0.224 0.000 0.775 197 L CB -0.738 41.289 42.059 -0.053 0.000 0.913 197 L HN 0.109 nan 8.230 nan 0.000 0.440 198 D N -0.277 120.010 120.400 -0.187 0.000 2.123 198 D HA -0.136 4.241 4.640 -0.438 0.000 0.200 198 D C 2.215 178.402 176.300 -0.187 0.000 0.976 198 D CA 0.832 54.739 54.000 -0.154 0.000 0.831 198 D CB 0.040 40.778 40.800 -0.104 0.000 0.974 198 D HN 0.177 nan 8.370 nan 0.000 0.469 199 E N 0.296 120.362 120.200 -0.224 0.000 2.106 199 E HA -0.117 3.970 4.350 -0.438 0.000 0.192 199 E C 2.141 178.606 176.600 -0.225 0.000 0.984 199 E CA 0.215 56.511 56.400 -0.173 0.000 0.806 199 E CB -0.208 29.379 29.700 -0.188 0.000 0.750 199 E HN 0.196 nan 8.360 nan 0.000 0.458 200 L N 1.488 122.444 121.223 -0.445 0.000 2.093 200 L HA -0.125 3.953 4.340 -0.438 0.000 0.208 200 L C 2.310 179.035 176.870 -0.241 0.000 1.085 200 L CA 1.660 56.255 54.840 -0.408 0.000 0.755 200 L CB -0.361 41.336 42.059 -0.603 0.000 0.904 200 L HN -0.044 nan 8.230 nan 0.000 0.435 201 K N -0.681 119.585 120.400 -0.223 0.000 2.032 201 K HA -0.218 3.839 4.320 -0.438 0.000 0.209 201 K C 2.178 178.672 176.600 -0.177 0.000 1.048 201 K CA 1.590 57.778 56.287 -0.166 0.000 0.927 201 K CB -0.027 32.387 32.500 -0.143 0.000 0.712 201 K HN 0.215 nan 8.250 nan 0.000 0.441 202 K N -0.778 119.482 120.400 -0.233 0.000 2.032 202 K HA -0.182 3.875 4.320 -0.438 0.000 0.209 202 K C 1.981 178.321 176.600 -0.433 0.000 1.048 202 K CA 1.939 58.002 56.287 -0.373 0.000 0.927 202 K CB -0.142 32.029 32.500 -0.548 0.000 0.712 202 K HN 0.421 nan 8.250 nan 0.000 0.441 203 H N -2.015 116.980 119.070 -0.124 0.000 2.681 203 H HA 0.252 4.547 4.556 -0.435 0.000 0.268 203 H C 0.001 175.264 175.328 -0.108 0.000 0.967 203 H CA 0.372 56.351 56.048 -0.115 0.000 1.233 203 H CB 0.916 30.593 29.762 -0.142 0.000 1.445 203 H HN 0.092 nan 8.280 nan 0.000 0.494 204 A N 1.198 123.998 122.820 -0.033 0.000 3.317 204 A HA 0.259 4.317 4.320 -0.438 0.000 0.307 204 A C -1.983 175.559 177.584 -0.070 0.000 1.003 204 A CA -1.136 50.871 52.037 -0.050 0.000 0.882 204 A CB 0.425 19.390 19.000 -0.059 0.000 1.136 204 A HN 0.035 nan 8.150 nan 0.000 0.488 205 P HA -0.164 nan 4.420 nan 0.000 0.218 205 P C 1.416 178.686 177.300 -0.049 0.000 1.149 205 P CA 2.139 65.197 63.100 -0.070 0.000 0.817 205 P CB -0.131 31.530 31.700 -0.065 0.000 0.785 206 T N -4.181 110.352 114.554 -0.034 0.000 3.081 206 T HA 0.134 4.221 4.350 -0.438 0.000 0.255 206 T C 1.856 176.547 174.700 -0.014 0.000 1.113 206 T CA 0.158 62.246 62.100 -0.020 0.000 1.082 206 T CB -0.712 68.149 68.868 -0.012 0.000 0.939 206 T HN 0.012 nan 8.240 nan 0.000 0.506 207 I N 0.048 120.604 120.570 -0.022 0.000 2.585 207 I HA 0.111 4.018 4.170 -0.438 0.000 0.254 207 I C 2.213 178.321 176.117 -0.016 0.000 1.129 207 I CA 0.495 61.787 61.300 -0.013 0.000 1.455 207 I CB -0.265 37.724 38.000 -0.018 0.000 1.111 207 I HN 0.248 nan 8.210 nan 0.000 0.433 208 L N 1.496 122.693 121.223 -0.044 0.000 2.056 208 L HA -0.173 3.904 4.340 -0.438 0.000 0.207 208 L C 2.375 179.230 176.870 -0.025 0.000 1.078 208 L CA 1.940 56.750 54.840 -0.049 0.000 0.749 208 L CB -0.591 41.413 42.059 -0.092 0.000 0.901 208 L HN -0.035 nan 8.230 nan 0.000 0.433 209 K N -0.133 120.254 120.400 -0.021 0.000 2.009 209 K HA -0.087 3.970 4.320 -0.438 0.000 0.210 209 K C 2.016 178.624 176.600 0.013 0.000 1.049 209 K CA 1.724 58.007 56.287 -0.006 0.000 0.929 209 K CB -1.141 31.354 32.500 -0.009 0.000 0.714 209 K HN 0.429 nan 8.250 nan 0.000 0.440 210 G N -0.399 108.410 108.800 0.016 0.000 2.442 210 G HA2 -0.265 3.432 3.960 -0.438 0.000 0.219 210 G HA3 -0.265 3.432 3.960 -0.438 0.000 0.219 210 G C 1.715 176.644 174.900 0.048 0.000 1.141 210 G CA 1.140 46.258 45.100 0.030 0.000 0.763 210 G HN 0.438 nan 8.290 nan 0.000 0.554 211 C N 0.139 119.468 119.300 0.048 0.000 2.440 211 C HA 0.074 4.271 4.460 -0.438 0.000 0.278 211 C C 2.759 177.810 174.990 0.101 0.000 1.295 211 C CA 0.804 59.867 59.018 0.075 0.000 1.738 211 C CB -0.645 27.133 27.740 0.062 0.000 1.987 211 C HN 0.579 nan 8.230 nan 0.000 0.492 212 E N 0.682 120.919 120.200 0.061 0.000 2.077 212 E HA -0.217 3.870 4.350 -0.438 0.000 0.193 212 E C 2.327 179.007 176.600 0.135 0.000 0.989 212 E CA 1.211 57.654 56.400 0.072 0.000 0.800 212 E CB -0.088 29.625 29.700 0.022 0.000 0.746 212 E HN 0.719 nan 8.360 nan 0.000 0.452 213 R N 0.330 120.888 120.500 0.096 0.000 2.161 213 R HA 0.161 4.239 4.340 -0.438 0.000 0.213 213 R C 2.224 178.580 176.300 0.094 0.000 1.055 213 R CA 0.940 57.093 56.100 0.087 0.000 0.996 213 R CB -0.211 30.121 30.300 0.053 0.000 0.901 213 R HN 0.009 nan 8.270 nan 0.000 0.456 214 A N 1.498 124.381 122.820 0.105 0.000 1.873 214 A HA -0.125 3.932 4.320 -0.438 0.000 0.215 214 A C 1.999 179.651 177.584 0.114 0.000 1.186 214 A CA 1.029 53.123 52.037 0.093 0.000 0.616 214 A CB -0.759 18.297 19.000 0.093 0.000 0.823 214 A HN 0.443 nan 8.150 nan 0.000 0.442 215 F N 0.900 120.863 119.950 0.022 0.000 2.287 215 F HA -0.189 4.075 4.527 -0.438 0.000 0.301 215 F C 2.128 177.940 175.800 0.020 0.000 1.069 215 F CA 1.852 59.865 58.000 0.022 0.000 1.372 215 F CB 0.128 39.144 39.000 0.026 0.000 1.056 215 F HN 0.222 nan 8.300 nan 0.000 0.523 216 E N -0.213 120.032 120.200 0.075 0.000 2.204 216 E HA -0.139 3.948 4.350 -0.438 0.000 0.194 216 E C 2.121 178.677 176.600 -0.073 0.000 0.989 216 E CA 1.254 57.660 56.400 0.009 0.000 0.824 216 E CB -0.393 29.345 29.700 0.062 0.000 0.756 216 E HN 0.461 nan 8.360 nan 0.000 0.477 217 S N 0.026 115.686 115.700 -0.067 0.000 2.582 217 S HA 0.167 4.375 4.470 -0.438 0.000 0.234 217 S C 0.649 175.190 174.600 -0.099 0.000 0.961 217 S CA -0.471 57.691 58.200 -0.062 0.000 0.953 217 S CB -0.354 62.831 63.200 -0.025 0.000 0.800 217 S HN 0.089 nan 8.310 nan 0.000 0.471 218 L N 2.032 123.140 121.223 -0.192 0.000 2.426 218 L HA 0.433 4.510 4.340 -0.438 0.000 0.271 218 L C -0.257 176.514 176.870 -0.165 0.000 1.169 218 L CA 0.257 54.968 54.840 -0.216 0.000 0.836 218 L CB 0.649 42.455 42.059 -0.422 0.000 1.112 218 L HN 0.324 nan 8.230 nan 0.000 0.465 219 E N 3.066 123.194 120.200 -0.121 0.000 2.393 219 E HA 0.358 4.445 4.350 -0.438 0.000 0.273 219 E C -1.489 175.044 176.600 -0.111 0.000 0.918 219 E CA -0.949 55.399 56.400 -0.086 0.000 0.773 219 E CB 1.852 31.525 29.700 -0.045 0.000 1.275 219 E HN 0.626 nan 8.360 nan 0.000 0.451 220 N N -0.025 118.612 118.700 -0.105 0.000 2.417 220 N HA 0.542 5.019 4.740 -0.438 0.000 0.300 220 N C -1.331 174.013 175.510 -0.276 0.000 1.102 220 N CA -0.558 52.347 53.050 -0.242 0.000 0.886 220 N CB 1.755 40.047 38.487 -0.324 0.000 1.203 220 N HN 0.435 nan 8.380 nan 0.000 0.496 221 A N 1.775 124.289 122.820 -0.510 0.000 2.399 221 A HA 0.297 4.354 4.320 -0.438 0.000 0.327 221 A C -0.685 176.372 177.584 -0.879 0.000 1.367 221 A CA -0.484 51.054 52.037 -0.830 0.000 0.842 221 A CB -0.329 18.033 19.000 -1.063 0.000 1.142 221 A HN 0.851 nan 8.150 nan 0.000 0.495 222 Y N 1.821 121.849 120.300 -0.453 0.000 2.475 222 Y HA 0.075 4.363 4.550 -0.437 0.000 0.289 222 Y C 1.071 176.858 175.900 -0.188 0.000 1.121 222 Y CA 0.415 58.383 58.100 -0.218 0.000 1.257 222 Y CB -0.322 38.100 38.460 -0.062 0.000 1.026 222 Y HN 0.780 nan 8.280 nan 0.000 0.555 223 F N -3.233 116.676 119.950 -0.069 0.000 2.456 223 F HA 0.263 4.528 4.527 -0.437 0.000 0.306 223 F C 0.354 176.021 175.800 -0.223 0.000 1.278 223 F CA -1.827 56.058 58.000 -0.191 0.000 1.264 223 F CB -0.257 38.533 39.000 -0.350 0.000 1.253 223 F HN -0.024 nan 8.300 nan 0.000 0.554 224 F N -1.839 118.275 119.950 0.273 0.000 2.794 224 F HA -0.284 3.980 4.527 -0.438 0.000 0.335 224 F C 1.151 177.026 175.800 0.126 0.000 0.653 224 F CA 0.706 58.828 58.000 0.203 0.000 1.266 224 F CB -2.412 36.638 39.000 0.083 0.000 1.666 224 F HN 0.677 nan 8.300 nan 0.000 0.314 225 E N -2.068 118.276 120.200 0.240 0.000 4.807 225 E HA -0.297 3.791 4.350 -0.438 0.000 0.171 225 E C 0.668 177.356 176.600 0.146 0.000 1.266 225 E CA 1.958 58.463 56.400 0.175 0.000 2.327 225 E CB -1.028 28.770 29.700 0.164 0.000 1.829 225 E HN 0.427 nan 8.360 nan 0.000 0.414 226 K N 2.209 122.699 120.400 0.150 0.000 2.401 226 K HA 0.107 4.164 4.320 -0.438 0.000 0.278 226 K C 0.666 177.268 176.600 0.004 0.000 1.018 226 K CA 0.027 56.386 56.287 0.120 0.000 0.981 226 K CB 0.518 33.123 32.500 0.174 0.000 0.933 226 K HN 0.148 nan 8.250 nan 0.000 0.477 227 K N 2.943 123.326 120.400 -0.028 0.000 2.368 227 K HA 0.083 4.140 4.320 -0.438 0.000 0.282 227 K C -0.443 176.025 176.600 -0.220 0.000 1.035 227 K CA -0.211 55.899 56.287 -0.295 0.000 0.973 227 K CB 0.377 32.725 32.500 -0.253 0.000 0.957 227 K HN 0.269 nan 8.250 nan 0.000 0.474 228 I N 2.578 122.926 120.570 -0.371 0.000 2.846 228 I HA 0.479 4.387 4.170 -0.438 0.000 0.307 228 I C -0.945 175.012 176.117 -0.267 0.000 1.053 228 I CA -0.550 60.591 61.300 -0.265 0.000 1.050 228 I CB 2.064 39.814 38.000 -0.416 0.000 1.239 228 I HN 0.776 nan 8.210 nan 0.000 0.439 229 A N 4.428 127.159 122.820 -0.149 0.000 2.393 229 A HA 0.949 5.006 4.320 -0.438 0.000 0.306 229 A C -0.921 176.609 177.584 -0.090 0.000 1.050 229 A CA -0.655 51.304 52.037 -0.129 0.000 0.724 229 A CB 1.348 20.301 19.000 -0.078 0.000 1.248 229 A HN 0.699 nan 8.150 nan 0.000 0.424 230 R N 0.573 121.019 120.500 -0.091 0.000 2.855 230 R HA 0.875 4.952 4.340 -0.438 0.000 0.266 230 R C -1.693 174.581 176.300 -0.044 0.000 1.034 230 R CA -0.772 55.297 56.100 -0.052 0.000 0.944 230 R CB 0.687 30.956 30.300 -0.053 0.000 1.219 230 R HN 0.365 nan 8.270 nan 0.000 0.474 231 L N 0.737 121.949 121.223 -0.018 0.000 2.334 231 L HA 0.544 4.621 4.340 -0.438 0.000 0.276 231 L C 0.059 176.927 176.870 -0.003 0.000 1.014 231 L CA -0.768 54.065 54.840 -0.013 0.000 0.815 231 L CB 2.025 44.091 42.059 0.011 0.000 1.268 231 L HN 0.933 nan 8.230 nan 0.000 0.428 232 S N -0.012 115.685 115.700 -0.004 0.000 2.563 232 S HA -0.008 4.200 4.470 -0.438 0.000 0.284 232 S C 0.982 175.588 174.600 0.010 0.000 1.331 232 S CA -0.057 58.145 58.200 0.003 0.000 1.047 232 S CB 0.602 63.803 63.200 0.002 0.000 0.859 232 S HN 0.835 nan 8.310 nan 0.000 0.514 233 E N 1.433 121.639 120.200 0.010 0.000 2.160 233 E HA -0.245 3.842 4.350 -0.438 0.000 0.195 233 E C 1.868 178.478 176.600 0.016 0.000 0.991 233 E CA 1.475 57.884 56.400 0.014 0.000 0.810 233 E CB -0.127 29.580 29.700 0.012 0.000 0.742 233 E HN 0.803 nan 8.360 nan 0.000 0.466 234 K N 0.208 120.615 120.400 0.013 0.000 2.032 234 K HA -0.127 3.930 4.320 -0.438 0.000 0.209 234 K C 2.086 178.696 176.600 0.017 0.000 1.048 234 K CA 2.060 58.355 56.287 0.014 0.000 0.927 234 K CB -0.163 32.343 32.500 0.011 0.000 0.712 234 K HN -0.028 nan 8.250 nan 0.000 0.441 235 S N 0.246 115.957 115.700 0.018 0.000 2.383 235 S HA -0.054 4.153 4.470 -0.438 0.000 0.227 235 S C 1.783 176.402 174.600 0.031 0.000 1.026 235 S CA 1.382 59.596 58.200 0.024 0.000 0.981 235 S CB -0.129 63.084 63.200 0.022 0.000 0.818 235 S HN 0.322 nan 8.310 nan 0.000 0.472 236 M N 0.785 120.403 119.600 0.030 0.000 2.514 236 M HA 0.055 4.272 4.480 -0.438 0.000 0.258 236 M C 2.141 178.460 176.300 0.032 0.000 1.119 236 M CA 0.535 55.856 55.300 0.036 0.000 1.111 236 M CB -0.399 32.222 32.600 0.036 0.000 1.390 236 M HN 0.344 nan 8.290 nan 0.000 0.475 237 Q N 1.118 120.934 119.800 0.027 0.000 2.030 237 Q HA -0.207 3.870 4.340 -0.438 0.000 0.204 237 Q C 1.577 177.592 176.000 0.025 0.000 0.986 237 Q CA 1.866 57.684 55.803 0.024 0.000 0.843 237 Q CB -0.083 28.667 28.738 0.020 0.000 0.904 237 Q HN 0.586 nan 8.270 nan 0.000 0.420 238 D N -0.389 120.026 120.400 0.024 0.000 2.363 238 D HA -0.089 4.289 4.640 -0.438 0.000 0.226 238 D C -0.010 176.305 176.300 0.025 0.000 1.020 238 D CA 0.089 54.103 54.000 0.023 0.000 0.892 238 D CB 0.069 40.882 40.800 0.021 0.000 0.900 238 D HN 0.073 nan 8.370 nan 0.000 0.531 239 L N 1.828 123.069 121.223 0.030 0.000 2.410 239 L HA 0.129 4.206 4.340 -0.438 0.000 0.273 239 L C 0.602 177.490 176.870 0.031 0.000 1.152 239 L CA -0.089 54.771 54.840 0.033 0.000 0.855 239 L CB 0.831 42.914 42.059 0.041 0.000 1.129 239 L HN 0.012 nan 8.230 nan 0.000 0.463 240 E N 2.977 123.194 120.200 0.029 0.000 2.324 240 E HA -0.045 4.042 4.350 -0.438 0.000 0.271 240 E C -0.501 176.120 176.600 0.034 0.000 1.028 240 E CA -0.399 56.017 56.400 0.028 0.000 0.890 240 E CB 0.491 30.205 29.700 0.023 0.000 1.004 240 E HN 0.467 nan 8.360 nan 0.000 0.431 241 D N 5.599 126.020 120.400 0.036 0.000 2.338 241 D HA 0.120 4.498 4.640 -0.438 0.000 0.255 241 D C -0.841 175.484 176.300 0.043 0.000 1.237 241 D CA 0.324 54.349 54.000 0.042 0.000 0.883 241 D CB 0.294 41.119 40.800 0.042 0.000 1.087 241 D HN 0.482 nan 8.370 nan 0.000 0.485 242 M N 2.519 122.147 119.600 0.047 0.000 2.465 242 M HA 0.178 4.396 4.480 -0.438 0.000 0.284 242 M C -1.168 175.165 176.300 0.056 0.000 1.212 242 M CA -0.587 54.741 55.300 0.046 0.000 0.910 242 M CB 2.164 34.783 32.600 0.032 0.000 1.725 242 M HN 0.119 nan 8.290 nan 0.000 0.477 243 S N 1.546 117.283 115.700 0.061 0.000 2.601 243 S HA 0.306 4.513 4.470 -0.438 0.000 0.271 243 S C 0.814 175.443 174.600 0.048 0.000 1.305 243 S CA -0.531 57.715 58.200 0.078 0.000 1.022 243 S CB 0.920 64.180 63.200 0.100 0.000 0.940 243 S HN 0.667 nan 8.310 nan 0.000 0.525 244 I N 3.356 123.960 120.570 0.056 0.000 2.394 244 I HA -0.093 3.814 4.170 -0.438 0.000 0.251 244 I C 1.242 177.294 176.117 -0.109 0.000 1.136 244 I CA 1.750 63.036 61.300 -0.022 0.000 1.425 244 I CB -0.506 37.459 38.000 -0.058 0.000 1.079 244 I HN 0.719 nan 8.210 nan 0.000 0.425 245 D N 0.121 120.493 120.400 -0.048 0.000 2.144 245 D HA -0.152 4.225 4.640 -0.438 0.000 0.200 245 D C 2.230 178.431 176.300 -0.166 0.000 0.978 245 D CA 1.627 55.516 54.000 -0.186 0.000 0.833 245 D CB -0.112 40.732 40.800 0.073 0.000 0.961 245 D HN 0.383 nan 8.370 nan 0.000 0.470 246 I N 0.679 121.228 120.570 -0.035 0.000 2.339 246 I HA -0.103 3.804 4.170 -0.438 0.000 0.245 246 I C 2.389 178.476 176.117 -0.050 0.000 1.096 246 I CA 0.642 61.935 61.300 -0.012 0.000 1.408 246 I CB -0.168 37.854 38.000 0.036 0.000 1.092 246 I HN -0.028 nan 8.210 nan 0.000 0.423 247 A N 0.186 122.974 122.820 -0.054 0.000 1.902 247 A HA -0.171 3.886 4.320 -0.438 0.000 0.217 247 A C 2.064 179.581 177.584 -0.111 0.000 1.181 247 A CA 1.997 53.996 52.037 -0.063 0.000 0.623 247 A CB -0.275 18.696 19.000 -0.049 0.000 0.818 247 A HN 0.421 nan 8.150 nan 0.000 0.443 248 L N -3.284 117.835 121.223 -0.173 0.000 2.688 248 L HA 0.286 4.363 4.340 -0.438 0.000 0.216 248 L C 1.756 178.442 176.870 -0.306 0.000 1.036 248 L CA 0.613 55.310 54.840 -0.237 0.000 0.906 248 L CB -0.193 41.711 42.059 -0.257 0.000 1.501 248 L HN 0.147 nan 8.230 nan 0.000 0.489 249 M N -0.289 119.099 119.600 -0.354 0.000 2.374 249 M HA -0.034 4.183 4.480 -0.438 0.000 0.264 249 M C 1.598 177.654 176.300 -0.406 0.000 1.067 249 M CA 1.219 56.240 55.300 -0.466 0.000 1.103 249 M CB -0.988 31.115 32.600 -0.829 0.000 1.402 249 M HN 0.414 nan 8.290 nan 0.000 0.444 250 Q N -0.468 119.153 119.800 -0.298 0.000 2.403 250 Q HA -0.040 4.037 4.340 -0.438 0.000 0.203 250 Q C 1.042 176.950 176.000 -0.153 0.000 0.932 250 Q CA 0.555 56.295 55.803 -0.106 0.000 0.945 250 Q CB 0.342 29.071 28.738 -0.015 0.000 1.045 250 Q HN 0.588 nan 8.270 nan 0.000 0.511 251 Q N -1.351 118.264 119.800 -0.309 0.000 2.143 251 Q HA 0.139 4.216 4.340 -0.438 0.000 0.242 251 Q C -0.056 175.409 176.000 -0.891 0.000 0.790 251 Q CA -0.126 55.383 55.803 -0.490 0.000 0.954 251 Q CB 1.408 29.890 28.738 -0.426 0.000 1.155 251 Q HN -0.044 nan 8.270 nan 0.000 0.474 252 S N 0.253 115.539 115.700 -0.690 0.000 2.531 252 S HA 0.041 4.249 4.470 -0.438 0.000 0.279 252 S C 0.473 174.866 174.600 -0.346 0.000 1.305 252 S CA -0.324 57.541 58.200 -0.559 0.000 1.058 252 S CB 0.379 63.417 63.200 -0.271 0.000 0.899 252 S HN 0.324 nan 8.310 nan 0.000 0.493 253 H N 3.875 122.922 119.070 -0.038 0.000 2.539 253 H HA 0.174 4.468 4.556 -0.437 0.000 0.267 253 H C 0.339 175.721 175.328 0.089 0.000 0.982 253 H CA 0.472 56.541 56.048 0.035 0.000 1.146 253 H CB 0.332 30.130 29.762 0.060 0.000 1.382 253 H HN 0.576 nan 8.280 nan 0.000 0.577 254 K N 1.129 121.640 120.400 0.184 0.000 2.832 254 K HA 0.299 4.356 4.320 -0.438 0.000 0.211 254 K C -0.293 176.506 176.600 0.333 0.000 1.112 254 K CA -0.071 56.379 56.287 0.272 0.000 1.108 254 K CB 0.808 33.404 32.500 0.159 0.000 0.899 254 K HN 0.076 nan 8.250 nan 0.000 0.464 255 I N 1.786 122.479 120.570 0.206 0.000 2.339 255 I HA 0.216 4.123 4.170 -0.438 0.000 0.290 255 I C 0.066 176.183 176.117 -0.000 0.000 0.994 255 I CA -0.675 60.705 61.300 0.134 0.000 1.191 255 I CB 0.910 38.979 38.000 0.116 0.000 1.343 255 I HN -0.098 nan 8.210 nan 0.000 0.458 256 K N 6.631 126.972 120.400 -0.098 0.000 2.295 256 K HA 0.657 4.714 4.320 -0.438 0.000 0.239 256 K C -0.883 175.574 176.600 -0.238 0.000 0.991 256 K CA -0.837 55.289 56.287 -0.268 0.000 0.845 256 K CB 2.705 34.896 32.500 -0.514 0.000 1.197 256 K HN 0.550 nan 8.250 nan 0.000 0.441 257 M N 1.171 120.585 119.600 -0.309 0.000 2.602 257 M HA 0.416 4.633 4.480 -0.438 0.000 0.312 257 M C -1.435 174.593 176.300 -0.454 0.000 1.181 257 M CA -0.985 54.089 55.300 -0.376 0.000 0.910 257 M CB 1.992 34.358 32.600 -0.390 0.000 1.723 257 M HN 0.215 nan 8.290 nan 0.000 0.459 258 V N 2.587 122.163 119.914 -0.563 0.000 2.638 258 V HA 0.345 4.202 4.120 -0.438 0.000 0.306 258 V C -0.834 175.042 176.094 -0.365 0.000 1.052 258 V CA -0.879 61.128 62.300 -0.489 0.000 0.885 258 V CB 2.018 33.475 31.823 -0.611 0.000 0.999 258 V HN 0.839 nan 8.190 nan 0.000 0.424 259 E N 3.850 123.888 120.200 -0.271 0.000 2.344 259 E HA 0.333 4.420 4.350 -0.438 0.000 0.270 259 E C -0.818 175.750 176.600 -0.053 0.000 1.021 259 E CA -0.136 56.153 56.400 -0.184 0.000 0.887 259 E CB 1.158 30.789 29.700 -0.116 0.000 0.997 259 E HN 0.458 nan 8.360 nan 0.000 0.429 260 L N 4.350 125.551 121.223 -0.035 0.000 2.272 260 L HA 0.211 4.288 4.340 -0.438 0.000 0.284 260 L C -0.477 176.395 176.870 0.004 0.000 1.045 260 L CA -0.507 54.325 54.840 -0.013 0.000 0.842 260 L CB 0.325 42.324 42.059 -0.101 0.000 1.224 260 L HN 0.457 nan 8.230 nan 0.000 0.430 261 N N 4.454 123.170 118.700 0.026 0.000 3.112 261 N HA 0.336 4.813 4.740 -0.438 0.000 0.270 261 N C 0.192 175.732 175.510 0.049 0.000 1.385 261 N CA -0.096 52.976 53.050 0.037 0.000 0.986 261 N CB 1.763 40.265 38.487 0.025 0.000 1.261 261 N HN 0.538 nan 8.380 nan 0.000 0.495 262 A N 0.784 123.648 122.820 0.073 0.000 2.622 262 A HA 0.190 4.247 4.320 -0.438 0.000 0.283 262 A C 0.401 178.025 177.584 0.066 0.000 0.998 262 A CA -0.381 51.702 52.037 0.077 0.000 0.985 262 A CB 0.059 19.130 19.000 0.117 0.000 1.236 262 A HN 0.313 nan 8.150 nan 0.000 0.559 263 K N -0.823 119.620 120.400 0.073 0.000 3.372 263 K HA -0.195 3.862 4.320 -0.438 0.000 0.272 263 K C -0.536 176.101 176.600 0.061 0.000 1.037 263 K CA 0.752 57.072 56.287 0.055 0.000 0.777 263 K CB -1.252 31.253 32.500 0.008 0.000 1.347 263 K HN 0.708 nan 8.250 nan 0.000 0.460 264 W N 1.353 122.597 121.300 -0.092 0.000 2.303 264 W HA 0.223 4.907 4.660 0.041 0.000 0.318 264 W C -0.158 176.281 176.519 -0.134 0.000 1.362 264 W CA 0.316 57.572 57.345 -0.148 0.000 1.234 264 W CB 0.766 30.118 29.460 -0.180 0.000 1.248 264 W HN 0.100 nan 8.180 nan 0.000 0.546 265 S N 4.577 119.795 115.700 -0.802 0.000 2.566 265 S HA 0.414 4.621 4.470 -0.438 0.000 0.298 265 S C -1.341 172.619 174.600 -1.067 0.000 1.083 265 S CA -0.650 57.090 58.200 -0.766 0.000 0.978 265 S CB 1.984 64.950 63.200 -0.390 0.000 1.073 265 S HN 0.582 nan 8.310 nan 0.000 0.491 266 D N 0.000 119.978 120.400 -0.704 0.000 6.856 266 D HA 0.000 4.377 4.640 -0.438 0.000 0.175 266 D CA 0.000 53.763 54.000 -0.395 0.000 0.868 266 D CB 0.000 40.655 40.800 -0.242 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683