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_B DATA FIRST_RESID 1 DATA SEQUENCE LKIKNILLSX XXXXXXXXXS RSLYPKQFLK 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 0.017 0.000 1.165 1 L CA 0.000 54.850 54.840 0.016 0.000 0.813 1 L CB 0.000 42.067 42.059 0.013 0.000 0.961 2 K N 1.714 122.127 120.400 0.021 0.000 2.258 2 K HA 0.529 4.847 4.320 -0.003 0.000 0.264 2 K C -0.524 176.088 176.600 0.019 0.000 1.007 2 K CA -0.132 56.168 56.287 0.021 0.000 0.941 2 K CB 0.885 33.402 32.500 0.028 0.000 0.966 2 K HN 0.376 nan 8.250 nan 0.000 0.480 3 I N 3.205 123.782 120.570 0.012 0.000 2.389 3 I HA 0.230 4.398 4.170 -0.003 0.000 0.288 3 I C -0.264 175.854 176.117 0.001 0.000 0.999 3 I CA -0.591 60.712 61.300 0.005 0.000 1.129 3 I CB 1.523 39.519 38.000 -0.007 0.000 1.288 3 I HN 0.308 nan 8.210 nan 0.000 0.444 4 K N 5.222 125.626 120.400 0.006 0.000 2.182 4 K HA 0.328 4.646 4.320 -0.003 0.000 0.262 4 K C -0.552 176.038 176.600 -0.015 0.000 0.957 4 K CA -0.717 55.572 56.287 0.004 0.000 0.842 4 K CB 2.017 34.533 32.500 0.026 0.000 1.099 4 K HN 0.568 nan 8.250 nan 0.000 0.438 5 N N 3.739 122.419 118.700 -0.034 0.000 2.455 5 N HA 0.215 4.953 4.740 -0.003 0.000 0.280 5 N C -0.901 174.594 175.510 -0.025 0.000 1.055 5 N CA -0.337 52.683 53.050 -0.051 0.000 0.961 5 N CB 0.659 39.086 38.487 -0.101 0.000 1.121 5 N HN 0.446 nan 8.380 nan 0.000 0.476 6 I N 4.858 125.419 120.570 -0.015 0.000 2.460 6 I HA 0.196 4.364 4.170 -0.003 0.000 0.277 6 I C -0.154 175.970 176.117 0.012 0.000 1.057 6 I CA -0.485 60.824 61.300 0.015 0.000 1.179 6 I CB 1.249 39.273 38.000 0.039 0.000 1.329 6 I HN 0.432 nan 8.210 nan 0.000 0.478 7 L N 7.102 128.328 121.223 0.005 0.000 2.295 7 L HA 0.389 4.727 4.340 -0.003 0.000 0.288 7 L C -0.426 176.485 176.870 0.068 0.000 1.079 7 L CA -0.442 54.392 54.840 -0.009 0.000 0.830 7 L CB 0.620 42.645 42.059 -0.057 0.000 1.200 7 L HN 0.493 nan 8.230 nan 0.000 0.438 8 L N 4.410 125.669 121.223 0.060 0.000 2.260 8 L HA 0.325 4.664 4.340 -0.003 0.000 0.289 8 L C 0.226 177.166 176.870 0.117 0.000 1.057 8 L CA -0.117 54.784 54.840 0.102 0.000 0.811 8 L CB 1.259 43.372 42.059 0.090 0.000 1.184 8 L HN 0.608 nan 8.230 nan 0.000 0.429 21 R N 2.313 122.891 120.500 0.130 0.000 2.115 21 R HA 0.107 4.445 4.340 -0.003 0.000 0.226 21 R C 2.469 178.865 176.300 0.159 0.000 1.100 21 R CA 1.561 57.745 56.100 0.140 0.000 0.980 21 R CB -0.661 29.695 30.300 0.092 0.000 0.875 21 R HN 0.772 nan 8.270 nan 0.000 0.445 22 S N 0.644 116.429 115.700 0.143 0.000 2.447 22 S HA -0.043 4.426 4.470 -0.003 0.000 0.233 22 S C 1.970 176.708 174.600 0.229 0.000 1.006 22 S CA 0.770 59.067 58.200 0.161 0.000 0.957 22 S CB -0.239 63.027 63.200 0.111 0.000 0.773 22 S HN 0.213 nan 8.310 nan 0.000 0.507 23 L N -1.304 120.020 121.223 0.168 0.000 2.477 23 L HA 0.305 4.644 4.340 -0.003 0.000 0.220 23 L C -0.077 176.673 176.870 -0.200 0.000 1.106 23 L CA 0.425 55.288 54.840 0.038 0.000 0.851 23 L CB 0.075 42.114 42.059 -0.034 0.000 0.994 23 L HN 0.277 nan 8.230 nan 0.000 0.462 24 Y N -0.258 120.110 120.300 0.113 0.000 2.584 24 Y HA 0.339 4.887 4.550 -0.003 0.000 0.358 24 Y C -2.296 173.648 175.900 0.074 0.000 1.028 24 Y CA -2.532 55.607 58.100 0.064 0.000 1.148 24 Y CB 0.228 38.714 38.460 0.043 0.000 1.126 24 Y HN -0.066 nan 8.280 nan 0.000 0.658 25 P HA 0.163 nan 4.420 nan 0.000 0.272 25 P C 0.548 177.913 177.300 0.108 0.000 1.240 25 P CA -0.395 62.764 63.100 0.099 0.000 0.791 25 P CB 1.242 32.928 31.700 -0.024 0.000 0.978 26 K N 0.630 121.057 120.400 0.046 0.000 2.063 26 K HA -0.223 4.095 4.320 -0.003 0.000 0.208 26 K C 1.939 178.552 176.600 0.021 0.000 1.048 26 K CA 1.610 57.925 56.287 0.046 0.000 0.928 26 K CB -0.220 32.303 32.500 0.037 0.000 0.713 26 K HN 0.600 nan 8.250 nan 0.000 0.442 27 Q N -0.016 119.711 119.800 -0.121 0.000 2.364 27 Q HA -0.147 4.191 4.340 -0.003 0.000 0.209 27 Q C 1.129 176.964 176.000 -0.274 0.000 0.977 27 Q CA 1.404 57.061 55.803 -0.244 0.000 0.885 27 Q CB -0.132 28.344 28.738 -0.437 0.000 0.941 27 Q HN 0.300 nan 8.270 nan 0.000 0.464 28 F N 0.956 120.920 119.950 0.022 0.000 2.746 28 F HA 0.305 4.831 4.527 -0.003 0.000 0.297 28 F C 0.647 176.487 175.800 0.066 0.000 1.113 28 F CA -0.415 57.593 58.000 0.013 0.000 1.367 28 F CB 0.348 39.292 39.000 -0.093 0.000 1.111 28 F HN -0.102 nan 8.300 nan 0.000 0.590 29 L N 2.186 123.536 121.223 0.213 0.000 2.500 29 L HA 0.069 4.408 4.340 -0.003 0.000 0.272 29 L C 0.512 177.463 176.870 0.134 0.000 1.149 29 L CA -0.001 54.926 54.840 0.146 0.000 0.897 29 L CB 0.216 42.327 42.059 0.085 0.000 1.178 29 L HN 0.025 nan 8.230 nan 0.000 0.473 30 K N 4.757 125.223 120.400 0.109 0.000 2.243 30 K HA 0.088 4.406 4.320 -0.003 0.000 0.232 30 K C 0.266 176.873 176.600 0.012 0.000 1.237 30 K CA -0.213 56.137 56.287 0.104 0.000 1.161 30 K CB 0.234 32.799 32.500 0.109 0.000 1.505 30 K HN 0.466 nan 8.250 nan 0.000 0.271 31 L N 0.284 121.475 121.223 -0.055 0.000 2.575 31 L HA 0.203 4.542 4.340 -0.003 0.000 0.228 31 L C 0.080 176.685 176.870 -0.441 0.000 1.075 31 L CA 0.626 55.278 54.840 -0.313 0.000 0.867 31 L CB 0.232 41.986 42.059 -0.508 0.000 1.097 31 L HN 0.319 nan 8.230 nan 0.000 0.485 32 F N 0.589 120.513 119.950 -0.044 0.000 2.467 32 F HA 0.294 4.819 4.527 -0.002 0.000 0.349 32 F C 0.360 176.132 175.800 -0.046 0.000 1.182 32 F CA -0.998 56.974 58.000 -0.047 0.000 1.279 32 F CB -0.404 38.574 39.000 -0.036 0.000 1.626 32 F HN -0.013 nan 8.300 nan 0.000 0.596 33 D N 2.550 122.939 120.400 -0.018 0.000 2.828 33 D HA -0.286 4.352 4.640 -0.003 0.000 0.241 33 D C 0.386 176.702 176.300 0.026 0.000 1.142 33 D CA 0.768 54.735 54.000 -0.055 0.000 0.755 33 D CB -1.163 39.669 40.800 0.054 0.000 1.014 33 D HN 0.772 nan 8.370 nan 0.000 0.420 34 H N -2.109 116.983 119.070 0.036 0.000 3.179 34 H HA -0.213 4.341 4.556 -0.003 0.000 0.250 34 H C 0.191 175.559 175.328 0.066 0.000 1.142 34 H CA 1.628 57.699 56.048 0.038 0.000 1.165 34 H CB -1.324 28.455 29.762 0.029 0.000 1.253 34 H HN 0.553 nan 8.280 nan 0.000 0.325 35 K N 0.665 121.164 120.400 0.165 0.000 2.482 35 K HA 0.546 4.864 4.320 -0.003 0.000 0.257 35 K C 0.159 176.891 176.600 0.221 0.000 0.969 35 K CA -0.187 56.205 56.287 0.174 0.000 0.842 35 K CB 2.597 35.188 32.500 0.151 0.000 1.359 35 K HN 0.114 nan 8.250 nan 0.000 0.441 36 S N 0.270 116.098 115.700 0.214 0.000 2.718 36 S HA 0.359 4.827 4.470 -0.003 0.000 0.300 36 S C 1.263 175.949 174.600 0.144 0.000 1.117 36 S CA -0.880 57.469 58.200 0.249 0.000 1.002 36 S CB 0.720 64.063 63.200 0.238 0.000 1.092 36 S HN 0.591 nan 8.310 nan 0.000 0.542 37 L N -0.205 121.055 121.223 0.062 0.000 2.042 37 L HA -0.050 4.288 4.340 -0.003 0.000 0.210 37 L C 2.319 179.149 176.870 -0.066 0.000 1.076 37 L CA 1.656 56.420 54.840 -0.127 0.000 0.749 37 L CB -0.602 41.341 42.059 -0.193 0.000 0.893 37 L HN 0.758 nan 8.230 nan 0.000 0.432 38 F N 1.530 121.390 119.950 -0.150 0.000 2.075 38 F HA -0.278 4.248 4.527 -0.002 0.000 0.297 38 F C 2.617 178.424 175.800 0.012 0.000 1.113 38 F CA 2.136 60.059 58.000 -0.128 0.000 1.218 38 F CB -0.156 38.708 39.000 -0.227 0.000 0.984 38 F HN 0.218 nan 8.300 nan 0.000 0.472 39 E N -0.303 120.002 120.200 0.176 0.000 2.208 39 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 39 E C 1.992 178.622 176.600 0.049 0.000 0.988 39 E CA 1.091 57.562 56.400 0.118 0.000 0.828 39 E CB -0.621 29.189 29.700 0.184 0.000 0.763 39 E HN 0.347 nan 8.360 nan 0.000 0.478 40 L N 1.512 122.731 121.223 -0.006 0.000 2.046 40 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 40 L C 2.358 179.144 176.870 -0.139 0.000 1.077 40 L CA 1.643 56.442 54.840 -0.070 0.000 0.747 40 L CB -0.733 41.256 42.059 -0.116 0.000 0.896 40 L HN 0.125 nan 8.230 nan 0.000 0.432 41 S N -1.202 114.386 115.700 -0.187 0.000 2.406 41 S HA -0.134 4.334 4.470 -0.003 0.000 0.228 41 S C 1.802 176.263 174.600 -0.232 0.000 1.020 41 S CA 0.808 58.864 58.200 -0.241 0.000 0.965 41 S CB -0.400 62.636 63.200 -0.274 0.000 0.798 41 S HN 0.421 nan 8.310 nan 0.000 0.488 42 F N 2.495 122.224 119.950 -0.369 0.000 2.084 42 F HA -0.001 4.525 4.527 -0.002 0.000 0.296 42 F C 2.264 177.959 175.800 -0.175 0.000 1.111 42 F CA 1.536 59.347 58.000 -0.315 0.000 1.224 42 F CB -0.250 38.546 39.000 -0.340 0.000 0.991 42 F HN -0.026 nan 8.300 nan 0.000 0.471 43 K N 0.504 120.875 120.400 -0.049 0.000 2.009 43 K HA -0.268 4.050 4.320 -0.003 0.000 0.210 43 K C 2.513 179.008 176.600 -0.176 0.000 1.049 43 K CA 1.693 57.929 56.287 -0.084 0.000 0.929 43 K CB -0.401 32.119 32.500 0.033 0.000 0.714 43 K HN 0.227 nan 8.250 nan 0.000 0.440 44 R N 0.331 120.727 120.500 -0.173 0.000 2.117 44 R HA -0.147 4.191 4.340 -0.003 0.000 0.243 44 R C 1.337 177.562 176.300 -0.126 0.000 1.143 44 R CA 1.841 57.830 56.100 -0.186 0.000 0.968 44 R CB -0.090 30.017 30.300 -0.322 0.000 0.863 44 R HN 0.329 nan 8.270 nan 0.000 0.444 45 N N -0.588 118.002 118.700 -0.183 0.000 2.368 45 N HA 0.032 4.770 4.740 -0.003 0.000 0.178 45 N C 1.343 176.717 175.510 -0.227 0.000 1.076 45 N CA 0.721 53.694 53.050 -0.130 0.000 0.889 45 N CB 0.434 38.843 38.487 -0.131 0.000 1.040 45 N HN 0.219 nan 8.380 nan 0.000 0.463 46 A N 1.125 123.699 122.820 -0.410 0.000 2.019 46 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 46 A C 2.174 179.613 177.584 -0.242 0.000 1.164 46 A CA 1.616 53.355 52.037 -0.495 0.000 0.644 46 A CB -0.359 18.092 19.000 -0.914 0.000 0.805 46 A HN 0.344 nan 8.150 nan 0.000 0.449 47 S N -0.538 115.064 115.700 -0.164 0.000 2.558 47 S HA 0.199 4.667 4.470 -0.003 0.000 0.217 47 S C 1.150 175.715 174.600 -0.059 0.000 0.975 47 S CA 0.465 58.614 58.200 -0.085 0.000 0.912 47 S CB -0.238 62.928 63.200 -0.056 0.000 0.776 47 S HN 0.451 nan 8.310 nan 0.000 0.526 48 L N 1.001 122.185 121.223 -0.065 0.000 2.667 48 L HA 0.452 4.790 4.340 -0.003 0.000 0.232 48 L C -0.057 176.784 176.870 -0.049 0.000 1.138 48 L CA -0.132 54.681 54.840 -0.044 0.000 0.921 48 L CB 0.430 42.470 42.059 -0.032 0.000 1.180 48 L HN 0.142 nan 8.230 nan 0.000 0.487 49 V N -0.863 119.014 119.914 -0.062 0.000 3.049 49 V HA 0.233 4.351 4.120 -0.003 0.000 0.309 49 V C -0.285 175.785 176.094 -0.042 0.000 1.148 49 V CA -0.489 61.777 62.300 -0.056 0.000 0.990 49 V CB 2.780 34.553 31.823 -0.084 0.000 1.039 49 V HN -0.041 nan 8.190 nan 0.000 0.430 50 D N 1.238 121.626 120.400 -0.020 0.000 2.146 50 D HA 0.095 4.733 4.640 -0.003 0.000 0.209 50 D C 0.279 176.584 176.300 0.008 0.000 0.973 50 D CA 1.041 55.041 54.000 -0.001 0.000 0.860 50 D CB 0.380 41.186 40.800 0.010 0.000 1.015 50 D HN 0.699 nan 8.370 nan 0.000 0.465 51 E N -0.330 119.878 120.200 0.013 0.000 2.256 51 E HA 0.533 4.881 4.350 -0.003 0.000 0.267 51 E C -0.883 175.724 176.600 0.012 0.000 0.892 51 E CA -0.568 55.851 56.400 0.031 0.000 0.775 51 E CB 2.152 31.884 29.700 0.053 0.000 1.207 51 E HN -0.203 nan 8.360 nan 0.000 0.420 52 T N 1.953 116.526 114.554 0.031 0.000 2.797 52 T HA 0.359 4.708 4.350 -0.003 0.000 0.279 52 T C -0.931 173.790 174.700 0.035 0.000 0.991 52 T CA -0.626 61.485 62.100 0.019 0.000 0.979 52 T CB 0.679 69.568 68.868 0.035 0.000 0.943 52 T HN 0.148 nan 8.240 nan 0.000 0.444 53 L N 4.908 126.142 121.223 0.017 0.000 2.280 53 L HA 0.572 4.910 4.340 -0.003 0.000 0.287 53 L C -0.803 176.055 176.870 -0.020 0.000 1.023 53 L CA -0.514 54.334 54.840 0.012 0.000 0.819 53 L CB 0.368 42.458 42.059 0.051 0.000 1.212 53 L HN 0.616 nan 8.230 nan 0.000 0.420 54 I N 5.760 126.248 120.570 -0.137 0.000 2.342 54 I HA 0.320 4.488 4.170 -0.003 0.000 0.291 54 I C -0.379 175.764 176.117 0.044 0.000 1.010 54 I CA -0.693 60.542 61.300 -0.108 0.000 1.308 54 I CB 1.620 39.365 38.000 -0.426 0.000 1.400 54 I HN 0.411 nan 8.210 nan 0.000 0.488 55 V N 7.784 127.786 119.914 0.147 0.000 2.407 55 V HA 0.648 4.766 4.120 -0.003 0.000 0.291 55 V C -0.299 175.939 176.094 0.240 0.000 1.018 55 V CA -0.161 62.255 62.300 0.192 0.000 0.842 55 V CB 0.916 32.831 31.823 0.153 0.000 0.996 55 V HN 1.022 nan 8.190 nan 0.000 0.426 56 C N 3.766 123.235 119.300 0.281 0.000 3.285 56 C HA 0.607 5.066 4.460 -0.003 0.000 0.320 56 C C -0.017 175.110 174.990 0.228 0.000 1.411 56 C CA -1.027 58.173 59.018 0.302 0.000 1.429 56 C CB 1.471 29.450 27.740 0.399 0.000 1.812 56 C HN 0.882 nan 8.230 nan 0.000 0.454 57 N N 1.241 120.070 118.700 0.216 0.000 2.492 57 N HA 0.038 4.776 4.740 -0.003 0.000 0.262 57 N C 1.272 176.752 175.510 -0.049 0.000 1.202 57 N CA 0.634 53.705 53.050 0.036 0.000 0.926 57 N CB 0.908 39.342 38.487 -0.089 0.000 1.078 57 N HN 0.944 nan 8.380 nan 0.000 0.454 58 E N 3.228 123.385 120.200 -0.072 0.000 2.171 58 E HA -0.226 4.122 4.350 -0.003 0.000 0.197 58 E C 0.677 177.189 176.600 -0.148 0.000 0.997 58 E CA 1.251 57.594 56.400 -0.095 0.000 0.810 58 E CB -0.127 29.508 29.700 -0.109 0.000 0.738 58 E HN 0.569 nan 8.360 nan 0.000 0.467 59 K N -0.015 120.224 120.400 -0.268 0.000 2.585 59 K HA -0.092 4.226 4.320 -0.003 0.000 0.194 59 K C 0.757 177.168 176.600 -0.315 0.000 1.037 59 K CA 1.133 57.234 56.287 -0.311 0.000 0.964 59 K CB -0.122 32.137 32.500 -0.402 0.000 0.787 59 K HN 0.510 nan 8.250 nan 0.000 0.488 60 H N -2.651 116.353 119.070 -0.110 0.000 2.893 60 H HA 0.038 4.592 4.556 -0.003 0.000 0.270 60 H C 1.119 176.280 175.328 -0.278 0.000 1.095 60 H CA -0.404 55.491 56.048 -0.255 0.000 1.186 60 H CB 0.288 29.948 29.762 -0.169 0.000 1.562 60 H HN 0.161 nan 8.280 nan 0.000 0.536 61 Y N 0.963 121.112 120.300 -0.251 0.000 2.062 61 Y HA -0.400 4.149 4.550 -0.003 0.000 0.276 61 Y C 1.259 176.840 175.900 -0.531 0.000 1.189 61 Y CA 1.786 59.593 58.100 -0.489 0.000 1.130 61 Y CB -0.272 37.731 38.460 -0.761 0.000 0.959 61 Y HN 0.081 nan 8.280 nan 0.000 0.499 62 F N -0.987 118.739 119.950 -0.373 0.000 2.259 62 F HA -0.128 4.398 4.527 -0.003 0.000 0.298 62 F C 1.949 177.504 175.800 -0.408 0.000 1.088 62 F CA 0.666 58.411 58.000 -0.425 0.000 1.358 62 F CB -0.808 38.070 39.000 -0.204 0.000 1.040 62 F HN 0.090 nan 8.300 nan 0.000 0.505 63 L N 0.038 121.069 121.223 -0.321 0.000 2.017 63 L HA -0.164 4.175 4.340 -0.003 0.000 0.208 63 L C 2.596 179.081 176.870 -0.641 0.000 1.073 63 L CA 1.907 56.403 54.840 -0.573 0.000 0.745 63 L CB -1.361 40.082 42.059 -1.028 0.000 0.894 63 L HN 0.106 nan 8.230 nan 0.000 0.432 64 A N -1.103 121.329 122.820 -0.648 0.000 1.873 64 A HA -0.195 4.123 4.320 -0.003 0.000 0.215 64 A C 2.261 179.826 177.584 -0.032 0.000 1.186 64 A CA 1.689 53.530 52.037 -0.327 0.000 0.616 64 A CB -0.902 18.087 19.000 -0.020 0.000 0.823 64 A HN 0.330 nan 8.150 nan 0.000 0.442 65 L N -0.007 121.101 121.223 -0.191 0.000 2.079 65 L HA -0.177 4.162 4.340 -0.003 0.000 0.210 65 L C 2.212 179.019 176.870 -0.106 0.000 1.081 65 L CA 2.343 57.072 54.840 -0.185 0.000 0.752 65 L CB -0.436 41.279 42.059 -0.574 0.000 0.896 65 L HN 0.520 nan 8.230 nan 0.000 0.433 66 E N -0.945 119.189 120.200 -0.110 0.000 2.152 66 E HA -0.209 4.139 4.350 -0.003 0.000 0.192 66 E C 1.925 178.519 176.600 -0.010 0.000 0.983 66 E CA 1.049 57.413 56.400 -0.059 0.000 0.818 66 E CB 0.052 29.718 29.700 -0.056 0.000 0.758 66 E HN 0.557 nan 8.360 nan 0.000 0.467 67 E N 0.217 120.438 120.200 0.036 0.000 2.371 67 E HA -0.042 4.306 4.350 -0.003 0.000 0.194 67 E C 1.644 178.294 176.600 0.083 0.000 1.012 67 E CA 0.379 56.852 56.400 0.122 0.000 0.860 67 E CB 0.231 30.093 29.700 0.272 0.000 0.811 67 E HN 0.385 nan 8.360 nan 0.000 0.502 68 I N -2.539 118.023 120.570 -0.013 0.000 3.928 68 I HA 0.241 4.409 4.170 -0.003 0.000 0.335 68 I C 1.660 177.682 176.117 -0.158 0.000 1.325 68 I CA -0.164 60.990 61.300 -0.243 0.000 1.107 68 I CB 0.325 37.925 38.000 -0.667 0.000 1.014 68 I HN -0.162 nan 8.210 nan 0.000 0.400 69 K N 2.620 122.981 120.400 -0.065 0.000 2.044 69 K HA -0.189 4.129 4.320 -0.003 0.000 0.210 69 K C 1.598 178.186 176.600 -0.019 0.000 1.049 69 K CA 2.235 58.496 56.287 -0.043 0.000 0.927 69 K CB -0.198 32.282 32.500 -0.034 0.000 0.713 69 K HN 0.374 nan 8.250 nan 0.000 0.443 70 N N 0.263 118.963 118.700 -0.000 0.000 2.416 70 N HA -0.051 4.687 4.740 -0.003 0.000 0.177 70 N C 0.932 176.473 175.510 0.051 0.000 1.036 70 N CA 0.748 53.812 53.050 0.023 0.000 0.901 70 N CB 0.182 38.687 38.487 0.029 0.000 0.976 70 N HN 0.330 nan 8.380 nan 0.000 0.444 71 E N 0.355 120.592 120.200 0.062 0.000 2.385 71 E HA 0.105 4.453 4.350 -0.003 0.000 0.194 71 E C 0.357 177.110 176.600 0.254 0.000 1.013 71 E CA 0.035 56.539 56.400 0.174 0.000 0.866 71 E CB 0.503 30.375 29.700 0.286 0.000 0.832 71 E HN 0.371 nan 8.360 nan 0.000 0.500 72 I N 2.376 123.032 120.570 0.144 0.000 2.357 72 I HA 0.024 4.192 4.170 -0.003 0.000 0.300 72 I C 0.362 176.552 176.117 0.123 0.000 1.159 72 I CA 0.252 61.657 61.300 0.174 0.000 1.339 72 I CB -0.086 37.975 38.000 0.102 0.000 1.458 72 I HN -0.356 nan 8.210 nan 0.000 0.577 73 K N 5.315 125.791 120.400 0.127 0.000 2.478 73 K HA 0.272 4.590 4.320 -0.003 0.000 0.236 73 K C 0.072 176.720 176.600 0.080 0.000 1.021 73 K CA -0.434 55.904 56.287 0.085 0.000 1.010 73 K CB 0.342 32.885 32.500 0.071 0.000 1.331 73 K HN 0.399 nan 8.250 nan 0.000 0.470 74 N N 1.649 120.396 118.700 0.077 0.000 2.708 74 N HA -0.188 4.550 4.740 -0.003 0.000 0.251 74 N C -1.211 174.349 175.510 0.083 0.000 1.123 74 N CA 1.106 54.200 53.050 0.073 0.000 0.739 74 N CB -0.363 38.157 38.487 0.056 0.000 1.113 74 N HN 0.501 nan 8.380 nan 0.000 0.561 75 K N 0.022 120.489 120.400 0.112 0.000 2.174 75 K HA 0.335 4.653 4.320 -0.003 0.000 0.275 75 K C 0.044 176.728 176.600 0.140 0.000 1.015 75 K CA -0.247 56.116 56.287 0.126 0.000 0.933 75 K CB 0.996 33.614 32.500 0.198 0.000 1.025 75 K HN -0.017 nan 8.250 nan 0.000 0.463 76 S N 1.732 117.503 115.700 0.119 0.000 2.473 76 S HA 0.209 4.677 4.470 -0.003 0.000 0.312 76 S C 0.024 174.713 174.600 0.147 0.000 1.087 76 S CA -0.785 57.492 58.200 0.128 0.000 1.077 76 S CB 0.169 63.431 63.200 0.103 0.000 1.065 76 S HN 0.255 nan 8.310 nan 0.000 0.510 77 V N 2.992 123.012 119.914 0.177 0.000 2.435 77 V HA 0.796 4.914 4.120 -0.003 0.000 0.290 77 V C 0.756 176.960 176.094 0.184 0.000 1.030 77 V CA -0.510 61.895 62.300 0.176 0.000 0.881 77 V CB 1.590 33.530 31.823 0.195 0.000 0.983 77 V HN 0.820 nan 8.190 nan 0.000 0.445 78 G N 2.562 111.443 108.800 0.136 0.000 2.600 78 G HA2 0.793 4.751 3.960 -0.003 0.000 0.303 78 G HA3 0.793 4.751 3.960 -0.003 0.000 0.303 78 G C -1.595 173.378 174.900 0.122 0.000 1.253 78 G CA -0.537 44.691 45.100 0.214 0.000 0.974 78 G HN 0.395 nan 8.290 nan 0.000 0.483 79 F N -1.077 118.978 119.950 0.176 0.000 2.598 79 F HA 0.682 5.208 4.527 -0.002 0.000 0.327 79 F C -0.332 175.544 175.800 0.127 0.000 1.057 79 F CA -0.874 57.233 58.000 0.178 0.000 0.957 79 F CB 2.669 41.797 39.000 0.213 0.000 1.278 79 F HN 0.382 nan 8.300 nan 0.000 0.484 80 L N 3.586 124.996 121.223 0.311 0.000 2.446 80 L HA 0.591 4.929 4.340 -0.003 0.000 0.268 80 L C -1.874 175.121 176.870 0.209 0.000 0.975 80 L CA -0.254 54.713 54.840 0.212 0.000 0.848 80 L CB 1.087 43.248 42.059 0.170 0.000 1.225 80 L HN 0.459 nan 8.230 nan 0.000 0.410 81 L N 3.979 125.285 121.223 0.139 0.000 2.322 81 L HA 0.620 4.958 4.340 -0.003 0.000 0.279 81 L C -0.174 176.730 176.870 0.058 0.000 1.036 81 L CA -0.536 54.360 54.840 0.094 0.000 0.807 81 L CB 1.586 43.637 42.059 -0.012 0.000 1.226 81 L HN 0.585 nan 8.230 nan 0.000 0.433 82 E N 0.408 120.642 120.200 0.057 0.000 2.199 82 E HA 0.180 4.529 4.350 -0.003 0.000 0.265 82 E C 0.132 176.738 176.600 0.011 0.000 0.882 82 E CA -0.308 56.119 56.400 0.045 0.000 0.759 82 E CB 2.028 31.772 29.700 0.073 0.000 1.148 82 E HN 0.709 nan 8.360 nan 0.000 0.412 83 S N 3.557 119.256 115.700 -0.002 0.000 2.368 83 S HA -0.036 4.432 4.470 -0.003 0.000 0.224 83 S C 0.867 175.463 174.600 -0.006 0.000 1.029 83 S CA 0.508 58.697 58.200 -0.018 0.000 0.988 83 S CB -0.058 63.130 63.200 -0.019 0.000 0.838 83 S HN 0.377 nan 8.310 nan 0.000 0.462 84 L N 1.410 122.642 121.223 0.014 0.000 2.331 84 L HA 0.490 4.828 4.340 -0.003 0.000 0.275 84 L C -0.434 176.463 176.870 0.044 0.000 1.022 84 L CA -0.622 54.233 54.840 0.025 0.000 0.812 84 L CB 1.868 43.944 42.059 0.028 0.000 1.257 84 L HN 0.063 nan 8.230 nan 0.000 0.435 85 S N 1.168 116.899 115.700 0.052 0.000 2.434 85 S HA 0.227 4.695 4.470 -0.003 0.000 0.318 85 S C 0.305 174.948 174.600 0.071 0.000 1.062 85 S CA -0.398 57.846 58.200 0.072 0.000 1.116 85 S CB 0.619 63.870 63.200 0.084 0.000 0.977 85 S HN 0.382 nan 8.310 nan 0.000 0.480 86 K N 2.645 123.089 120.400 0.075 0.000 2.498 86 K HA 0.286 4.604 4.320 -0.003 0.000 0.207 86 K C 0.330 176.981 176.600 0.084 0.000 1.033 86 K CA -0.160 56.171 56.287 0.072 0.000 1.138 86 K CB -0.253 32.287 32.500 0.066 0.000 0.860 86 K HN 0.609 nan 8.250 nan 0.000 0.490 87 N N -1.320 117.437 118.700 0.095 0.000 6.874 87 N HA -0.215 4.523 4.740 -0.003 0.000 0.421 87 N C 0.643 176.226 175.510 0.121 0.000 0.945 87 N CA 1.532 54.648 53.050 0.110 0.000 1.414 87 N CB -0.852 37.698 38.487 0.106 0.000 0.811 87 N HN 0.231 nan 8.380 nan 0.000 0.316 88 T N -2.482 112.156 114.554 0.141 0.000 3.054 88 T HA 0.357 4.705 4.350 -0.003 0.000 0.259 88 T C 1.795 176.585 174.700 0.151 0.000 1.092 88 T CA 1.527 63.722 62.100 0.159 0.000 1.121 88 T CB -0.294 68.697 68.868 0.206 0.000 0.912 88 T HN 0.724 nan 8.240 nan 0.000 0.489 89 A N 3.521 126.422 122.820 0.135 0.000 1.859 89 A HA -0.208 4.111 4.320 -0.003 0.000 0.217 89 A C 2.412 180.079 177.584 0.138 0.000 1.198 89 A CA 1.927 54.043 52.037 0.132 0.000 0.629 89 A CB -0.919 18.133 19.000 0.088 0.000 0.830 89 A HN 0.588 nan 8.150 nan 0.000 0.446 90 N N 0.468 119.235 118.700 0.111 0.000 2.084 90 N HA -0.134 4.604 4.740 -0.003 0.000 0.190 90 N C 1.995 177.575 175.510 0.117 0.000 1.030 90 N CA 1.580 54.693 53.050 0.105 0.000 0.849 90 N CB -0.675 37.866 38.487 0.090 0.000 1.012 90 N HN 0.495 nan 8.380 nan 0.000 0.423 91 A N 1.849 124.740 122.820 0.119 0.000 1.865 91 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 91 A C 2.375 180.026 177.584 0.113 0.000 1.191 91 A CA 1.170 53.279 52.037 0.121 0.000 0.623 91 A CB -0.774 18.303 19.000 0.127 0.000 0.826 91 A HN 0.197 nan 8.150 nan 0.000 0.444 92 I N -0.557 120.079 120.570 0.109 0.000 2.252 92 I HA -0.226 3.943 4.170 -0.003 0.000 0.245 92 I C 2.983 179.125 176.117 0.043 0.000 1.102 92 I CA 0.930 62.255 61.300 0.042 0.000 1.385 92 I CB -0.343 37.645 38.000 -0.020 0.000 1.064 92 I HN 0.364 nan 8.210 nan 0.000 0.414 93 A N 0.976 123.914 122.820 0.195 0.000 1.902 93 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 93 A C 2.286 179.935 177.584 0.109 0.000 1.181 93 A CA 1.472 53.675 52.037 0.278 0.000 0.623 93 A CB -0.903 18.214 19.000 0.195 0.000 0.818 93 A HN 0.370 nan 8.150 nan 0.000 0.443 94 L N -0.041 121.238 121.223 0.093 0.000 2.083 94 L HA -0.184 4.154 4.340 -0.003 0.000 0.209 94 L C 2.817 179.726 176.870 0.066 0.000 1.083 94 L CA 1.531 56.422 54.840 0.085 0.000 0.752 94 L CB -0.362 41.792 42.059 0.159 0.000 0.899 94 L HN 0.365 nan 8.230 nan 0.000 0.433 95 S N -0.083 115.662 115.700 0.076 0.000 2.402 95 S HA -0.131 4.338 4.470 -0.003 0.000 0.229 95 S C 2.161 176.779 174.600 0.031 0.000 1.021 95 S CA 1.041 59.282 58.200 0.068 0.000 0.974 95 S CB -0.313 62.927 63.200 0.066 0.000 0.800 95 S HN 0.498 nan 8.310 nan 0.000 0.484 96 A N 1.511 124.337 122.820 0.011 0.000 1.929 96 A HA 0.146 4.464 4.320 -0.003 0.000 0.216 96 A C 2.078 179.626 177.584 -0.059 0.000 1.176 96 A CA 0.815 52.858 52.037 0.011 0.000 0.628 96 A CB -0.621 18.442 19.000 0.106 0.000 0.816 96 A HN 0.440 nan 8.150 nan 0.000 0.444 97 L N -1.237 119.886 121.223 -0.166 0.000 2.201 97 L HA -0.084 4.254 4.340 -0.003 0.000 0.212 97 L C 2.403 179.002 176.870 -0.451 0.000 1.105 97 L CA 1.026 55.579 54.840 -0.479 0.000 0.775 97 L CB -0.338 41.202 42.059 -0.866 0.000 0.913 97 L HN 0.378 nan 8.230 nan 0.000 0.440 98 M N -1.383 118.150 119.600 -0.111 0.000 2.618 98 M HA 0.021 4.499 4.480 -0.003 0.000 0.240 98 M C 0.291 176.646 176.300 0.091 0.000 1.123 98 M CA 0.302 55.683 55.300 0.135 0.000 1.060 98 M CB 0.146 32.877 32.600 0.219 0.000 1.535 98 M HN 0.057 nan 8.290 nan 0.000 0.507 99 S N -0.637 115.080 115.700 0.028 0.000 2.648 99 S HA 0.326 4.794 4.470 -0.003 0.000 0.305 99 S C -0.484 174.130 174.600 0.023 0.000 1.094 99 S CA -1.024 57.199 58.200 0.040 0.000 0.983 99 S CB 1.593 64.817 63.200 0.041 0.000 1.101 99 S HN 0.125 nan 8.310 nan 0.000 0.514 100 D N 0.966 121.385 120.400 0.032 0.000 2.372 100 D HA 0.152 4.790 4.640 -0.003 0.000 0.243 100 D C 0.766 177.077 176.300 0.018 0.000 1.121 100 D CA -0.070 53.944 54.000 0.023 0.000 0.898 100 D CB 0.875 41.691 40.800 0.027 0.000 1.202 100 D HN 0.298 nan 8.370 nan 0.000 0.428 101 K N 1.189 121.594 120.400 0.008 0.000 2.089 101 K HA -0.227 4.091 4.320 -0.003 0.000 0.210 101 K C 1.348 177.959 176.600 0.018 0.000 1.048 101 K CA 1.651 57.942 56.287 0.007 0.000 0.926 101 K CB 0.036 32.534 32.500 -0.003 0.000 0.714 101 K HN 0.400 nan 8.250 nan 0.000 0.448 102 E N 0.371 120.582 120.200 0.019 0.000 2.479 102 E HA 0.020 4.368 4.350 -0.003 0.000 0.193 102 E C -0.579 176.039 176.600 0.030 0.000 1.049 102 E CA 0.311 56.724 56.400 0.021 0.000 0.870 102 E CB -0.021 29.688 29.700 0.014 0.000 0.944 102 E HN 0.473 nan 8.360 nan 0.000 0.492 103 D N 0.295 120.717 120.400 0.036 0.000 2.225 103 D HA 0.243 4.881 4.640 -0.003 0.000 0.249 103 D C -0.277 176.057 176.300 0.057 0.000 1.052 103 D CA -0.536 53.488 54.000 0.040 0.000 0.909 103 D CB 0.970 41.792 40.800 0.036 0.000 1.186 103 D HN -0.077 nan 8.370 nan 0.000 0.431 104 L N 0.521 121.775 121.223 0.051 0.000 2.350 104 L HA 0.383 4.721 4.340 -0.003 0.000 0.275 104 L C -0.550 176.353 176.870 0.054 0.000 1.099 104 L CA -1.041 53.837 54.840 0.062 0.000 0.808 104 L CB 0.578 42.660 42.059 0.037 0.000 1.149 104 L HN 0.237 nan 8.230 nan 0.000 0.442 105 L N 4.090 125.356 121.223 0.073 0.000 2.362 105 L HA 0.511 4.849 4.340 -0.003 0.000 0.275 105 L C -0.322 176.485 176.870 -0.105 0.000 0.998 105 L CA -0.089 54.773 54.840 0.037 0.000 0.820 105 L CB 1.827 43.980 42.059 0.156 0.000 1.270 105 L HN 0.387 nan 8.230 nan 0.000 0.415 106 I N 4.102 124.616 120.570 -0.093 0.000 2.428 106 I HA 0.285 4.454 4.170 -0.003 0.000 0.279 106 I C -0.605 175.452 176.117 -0.099 0.000 1.040 106 I CA -0.678 60.546 61.300 -0.126 0.000 1.171 106 I CB 1.388 39.340 38.000 -0.081 0.000 1.312 106 I HN 0.159 nan 8.210 nan 0.000 0.470 107 V N 5.128 124.964 119.914 -0.129 0.000 2.408 107 V HA 0.282 4.401 4.120 -0.003 0.000 0.267 107 V C 0.534 176.616 176.094 -0.021 0.000 1.047 107 V CA -0.113 62.177 62.300 -0.016 0.000 0.937 107 V CB 0.939 32.827 31.823 0.108 0.000 0.999 107 V HN 0.810 nan 8.190 nan 0.000 0.472 108 T N 4.146 118.687 114.554 -0.020 0.000 2.881 108 T HA 0.534 4.882 4.350 -0.003 0.000 0.291 108 T C -2.883 171.777 174.700 -0.067 0.000 0.990 108 T CA -2.355 59.720 62.100 -0.042 0.000 0.976 108 T CB 1.989 70.829 68.868 -0.046 0.000 0.970 108 T HN 0.326 nan 8.240 nan 0.000 0.438 109 P HA 0.112 nan 4.420 nan 0.000 0.267 109 P C 0.909 178.000 177.300 -0.348 0.000 1.200 109 P CA -0.267 62.687 63.100 -0.244 0.000 0.772 109 P CB 0.551 31.997 31.700 -0.423 0.000 0.855 110 S N -0.293 115.264 115.700 -0.238 0.000 2.524 110 S HA -0.020 4.448 4.470 -0.003 0.000 0.216 110 S C 0.571 175.036 174.600 -0.226 0.000 0.987 110 S CA 0.192 58.275 58.200 -0.195 0.000 0.909 110 S CB -0.600 62.601 63.200 0.002 0.000 0.781 110 S HN 0.484 nan 8.310 nan 0.000 0.521 111 D N 0.421 120.646 120.400 -0.291 0.000 2.722 111 D HA 0.176 4.815 4.640 -0.003 0.000 0.239 111 D C -0.273 175.915 176.300 -0.187 0.000 1.249 111 D CA -0.454 53.414 54.000 -0.221 0.000 0.830 111 D CB -0.898 39.816 40.800 -0.144 0.000 1.025 111 D HN 0.535 nan 8.370 nan 0.000 0.486 112 H N -0.235 118.696 119.070 -0.232 0.000 2.472 112 H HA 0.439 4.993 4.556 -0.003 0.000 0.338 112 H C -0.583 174.495 175.328 -0.416 0.000 1.133 112 H CA -1.097 54.734 56.048 -0.362 0.000 1.216 112 H CB 2.423 32.054 29.762 -0.218 0.000 1.497 112 H HN 0.004 nan 8.280 nan 0.000 0.500 113 L N 4.543 125.533 121.223 -0.389 0.000 2.287 113 L HA 0.428 4.766 4.340 -0.003 0.000 0.287 113 L C -1.056 175.630 176.870 -0.306 0.000 1.022 113 L CA -0.564 54.044 54.840 -0.386 0.000 0.814 113 L CB 0.584 42.377 42.059 -0.443 0.000 1.217 113 L HN 0.568 nan 8.230 nan 0.000 0.420 114 I N 4.895 125.328 120.570 -0.228 0.000 2.439 114 I HA 0.226 4.394 4.170 -0.003 0.000 0.283 114 I C 0.361 176.404 176.117 -0.123 0.000 1.023 114 I CA -0.321 60.893 61.300 -0.144 0.000 1.100 114 I CB 1.878 39.766 38.000 -0.186 0.000 1.238 114 I HN 0.602 nan 8.210 nan 0.000 0.445 115 K N 1.915 122.277 120.400 -0.063 0.000 2.202 115 K HA 0.035 4.353 4.320 -0.003 0.000 0.201 115 K C 0.325 176.916 176.600 -0.016 0.000 1.051 115 K CA 0.450 56.712 56.287 -0.042 0.000 0.977 115 K CB 0.241 32.726 32.500 -0.025 0.000 0.792 115 K HN 0.410 nan 8.250 nan 0.000 0.469 116 D N 1.427 121.832 120.400 0.009 0.000 2.422 116 D HA 0.028 4.667 4.640 -0.003 0.000 0.227 116 D C 0.410 176.737 176.300 0.046 0.000 1.190 116 D CA -0.045 53.972 54.000 0.028 0.000 0.905 116 D CB 0.904 41.729 40.800 0.041 0.000 1.034 116 D HN -0.018 nan 8.370 nan 0.000 0.507 117 L N 3.408 124.649 121.223 0.030 0.000 2.313 117 L HA -0.068 4.270 4.340 -0.003 0.000 0.214 117 L C 1.945 178.870 176.870 0.091 0.000 1.119 117 L CA 0.898 55.767 54.840 0.049 0.000 0.809 117 L CB 0.164 42.225 42.059 0.005 0.000 0.933 117 L HN 0.309 nan 8.230 nan 0.000 0.449 118 Q N -0.119 119.716 119.800 0.059 0.000 2.083 118 Q HA -0.070 4.269 4.340 -0.003 0.000 0.198 118 Q C 2.162 178.193 176.000 0.051 0.000 0.969 118 Q CA 1.817 57.648 55.803 0.048 0.000 0.838 118 Q CB -0.248 28.507 28.738 0.028 0.000 0.900 118 Q HN 0.527 nan 8.270 nan 0.000 0.436 119 A N -0.497 122.359 122.820 0.059 0.000 1.902 119 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 119 A C 2.023 179.646 177.584 0.066 0.000 1.181 119 A CA 1.576 53.645 52.037 0.053 0.000 0.623 119 A CB -1.160 17.874 19.000 0.057 0.000 0.818 119 A HN 0.573 nan 8.150 nan 0.000 0.443 120 Y N 0.875 121.163 120.300 -0.021 0.000 2.081 120 Y HA -0.261 4.289 4.550 -0.001 0.000 0.280 120 Y C 2.373 178.253 175.900 -0.034 0.000 1.163 120 Y CA 2.396 60.470 58.100 -0.043 0.000 1.135 120 Y CB -0.363 38.063 38.460 -0.057 0.000 0.970 120 Y HN 0.474 nan 8.280 nan 0.000 0.498 121 E N -0.390 119.826 120.200 0.028 0.000 2.160 121 E HA -0.228 4.120 4.350 -0.003 0.000 0.195 121 E C 1.791 178.341 176.600 -0.083 0.000 0.991 121 E CA 1.166 57.539 56.400 -0.046 0.000 0.810 121 E CB -0.205 29.509 29.700 0.022 0.000 0.742 121 E HN 0.579 nan 8.360 nan 0.000 0.466 122 N N 0.871 119.539 118.700 -0.053 0.000 2.135 122 N HA -0.094 4.644 4.740 -0.003 0.000 0.186 122 N C 1.806 177.280 175.510 -0.060 0.000 1.027 122 N CA 1.233 54.255 53.050 -0.046 0.000 0.849 122 N CB -0.490 37.983 38.487 -0.025 0.000 1.002 122 N HN 0.104 nan 8.380 nan 0.000 0.425 123 A N 1.967 124.749 122.820 -0.063 0.000 1.883 123 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 123 A C 2.139 179.736 177.584 0.021 0.000 1.186 123 A CA 1.057 53.090 52.037 -0.006 0.000 0.624 123 A CB -0.575 18.459 19.000 0.056 0.000 0.822 123 A HN 0.118 nan 8.150 nan 0.000 0.444 124 I N -0.043 120.436 120.570 -0.151 0.000 2.208 124 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 124 I C 2.302 178.378 176.117 -0.069 0.000 1.097 124 I CA 1.737 62.948 61.300 -0.148 0.000 1.363 124 I CB -1.236 36.545 38.000 -0.365 0.000 1.051 124 I HN 0.384 nan 8.210 nan 0.000 0.413 125 K N 0.716 121.070 120.400 -0.077 0.000 2.057 125 K HA -0.185 4.133 4.320 -0.003 0.000 0.207 125 K C 2.116 178.688 176.600 -0.047 0.000 1.049 125 K CA 1.334 57.590 56.287 -0.053 0.000 0.931 125 K CB -0.050 32.422 32.500 -0.046 0.000 0.714 125 K HN 0.316 nan 8.250 nan 0.000 0.440 126 K N 0.366 120.731 120.400 -0.059 0.000 2.026 126 K HA -0.121 4.198 4.320 -0.003 0.000 0.208 126 K C 2.226 178.769 176.600 -0.094 0.000 1.048 126 K CA 1.300 57.541 56.287 -0.077 0.000 0.929 126 K CB -0.186 32.253 32.500 -0.102 0.000 0.713 126 K HN 0.108 nan 8.250 nan 0.000 0.439 127 A N 1.834 124.587 122.820 -0.112 0.000 1.883 127 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 127 A C 2.102 179.654 177.584 -0.053 0.000 1.186 127 A CA 1.412 53.365 52.037 -0.140 0.000 0.624 127 A CB -0.603 18.342 19.000 -0.093 0.000 0.822 127 A HN 0.131 nan 8.150 nan 0.000 0.444 128 I N 0.355 120.909 120.570 -0.027 0.000 2.151 128 I HA -0.248 3.920 4.170 -0.003 0.000 0.243 128 I C 2.283 178.402 176.117 0.004 0.000 1.080 128 I CA 2.018 63.312 61.300 -0.010 0.000 1.339 128 I CB -1.323 36.667 38.000 -0.016 0.000 1.039 128 I HN 0.446 nan 8.210 nan 0.000 0.409 129 D N 0.732 121.129 120.400 -0.005 0.000 2.117 129 D HA -0.137 4.501 4.640 -0.003 0.000 0.198 129 D C 2.483 178.810 176.300 0.044 0.000 0.982 129 D CA 0.869 54.875 54.000 0.010 0.000 0.828 129 D CB 0.193 40.992 40.800 -0.003 0.000 0.967 129 D HN 0.258 nan 8.370 nan 0.000 0.464 130 L N 0.723 121.969 121.223 0.038 0.000 2.042 130 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 130 L C 2.736 179.740 176.870 0.223 0.000 1.076 130 L CA 1.225 56.141 54.840 0.125 0.000 0.749 130 L CB -0.385 41.670 42.059 -0.006 0.000 0.893 130 L HN 0.009 nan 8.230 nan 0.000 0.432 131 A N -0.702 122.192 122.820 0.122 0.000 1.972 131 A HA -0.239 4.079 4.320 -0.003 0.000 0.219 131 A C 2.109 179.746 177.584 0.089 0.000 1.169 131 A CA 1.410 53.525 52.037 0.129 0.000 0.635 131 A CB -0.388 18.665 19.000 0.090 0.000 0.810 131 A HN 0.530 nan 8.150 nan 0.000 0.446 132 Q N -0.464 119.374 119.800 0.063 0.000 2.435 132 Q HA -0.022 4.316 4.340 -0.003 0.000 0.207 132 Q C 1.097 177.096 176.000 -0.001 0.000 0.956 132 Q CA 0.757 56.577 55.803 0.029 0.000 0.917 132 Q CB 0.003 28.754 28.738 0.022 0.000 0.997 132 Q HN 0.630 nan 8.270 nan 0.000 0.497 133 K N -0.525 119.879 120.400 0.007 0.000 2.444 133 K HA 0.115 4.433 4.320 -0.003 0.000 0.193 133 K C 0.794 177.182 176.600 -0.353 0.000 1.024 133 K CA 0.650 56.875 56.287 -0.104 0.000 1.077 133 K CB 0.751 33.273 32.500 0.035 0.000 0.833 133 K HN 0.267 nan 8.250 nan 0.000 0.517 134 G N 1.617 110.274 108.800 -0.238 0.000 2.131 134 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.201 134 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.201 134 G C -0.159 174.567 174.900 -0.291 0.000 1.000 134 G CA -0.527 44.421 45.100 -0.253 0.000 0.680 134 G HN 0.194 nan 8.290 nan 0.000 0.514 135 F N -0.181 119.794 119.950 0.041 0.000 2.377 135 F HA 0.672 5.193 4.527 -0.009 0.000 0.328 135 F C 1.134 176.993 175.800 0.099 0.000 1.094 135 F CA -1.015 57.013 58.000 0.046 0.000 1.093 135 F CB 1.092 40.099 39.000 0.011 0.000 1.214 135 F HN -0.116 nan 8.300 nan 0.000 0.518 136 L N 3.512 124.937 121.223 0.337 0.000 2.255 136 L HA 0.405 4.743 4.340 -0.003 0.000 0.289 136 L C -0.760 176.254 176.870 0.239 0.000 1.046 136 L CA -0.711 54.329 54.840 0.334 0.000 0.816 136 L CB 0.740 42.952 42.059 0.254 0.000 1.197 136 L HN 0.293 nan 8.230 nan 0.000 0.427 137 V N 2.286 122.312 119.914 0.187 0.000 2.539 137 V HA 0.545 4.663 4.120 -0.003 0.000 0.292 137 V C 0.287 176.409 176.094 0.048 0.000 1.045 137 V CA -0.304 61.991 62.300 -0.008 0.000 0.945 137 V CB 1.654 33.390 31.823 -0.145 0.000 0.993 137 V HN 0.764 nan 8.190 nan 0.000 0.464 138 T N 3.310 117.809 114.554 -0.092 0.000 2.865 138 T HA 0.767 5.115 4.350 -0.003 0.000 0.294 138 T C -1.733 172.786 174.700 -0.302 0.000 1.119 138 T CA -0.310 61.839 62.100 0.082 0.000 1.007 138 T CB 1.238 70.289 68.868 0.306 0.000 1.225 138 T HN 0.308 nan 8.240 nan 0.000 0.515 139 F N 0.803 120.661 119.950 -0.152 0.000 2.518 139 F HA 0.632 5.159 4.527 -0.001 0.000 0.323 139 F C 0.780 176.391 175.800 -0.315 0.000 1.129 139 F CA -0.714 57.131 58.000 -0.258 0.000 0.920 139 F CB 2.133 40.950 39.000 -0.305 0.000 1.160 139 F HN 0.678 nan 8.300 nan 0.000 0.440 140 G N 1.760 110.423 108.800 -0.228 0.000 2.389 140 G HA2 0.625 4.583 3.960 -0.003 0.000 0.328 140 G HA3 0.625 4.583 3.960 -0.003 0.000 0.328 140 G C -1.568 173.217 174.900 -0.193 0.000 1.133 140 G CA -0.673 44.255 45.100 -0.287 0.000 0.891 140 G HN 0.475 nan 8.290 nan 0.000 0.485 141 V N 0.921 120.783 119.914 -0.087 0.000 2.656 141 V HA 0.356 4.474 4.120 -0.003 0.000 0.307 141 V C 0.347 176.445 176.094 0.007 0.000 1.051 141 V CA -0.846 61.413 62.300 -0.068 0.000 0.893 141 V CB 1.929 33.600 31.823 -0.253 0.000 0.999 141 V HN 0.866 nan 8.190 nan 0.000 0.426 142 S N 4.842 120.547 115.700 0.008 0.000 2.558 142 S HA 0.279 4.747 4.470 -0.003 0.000 0.291 142 S C -0.049 174.373 174.600 -0.295 0.000 1.306 142 S CA 0.005 58.114 58.200 -0.151 0.000 1.056 142 S CB 0.069 63.225 63.200 -0.074 0.000 0.836 142 S HN 0.487 nan 8.310 nan 0.000 0.504 143 I N 2.959 123.221 120.570 -0.515 0.000 2.304 143 I HA 0.169 4.337 4.170 -0.003 0.000 0.291 143 I C 0.364 176.336 176.117 -0.242 0.000 1.018 143 I CA -0.483 60.385 61.300 -0.720 0.000 1.260 143 I CB 1.073 38.522 38.000 -0.918 0.000 1.390 143 I HN 0.700 nan 8.210 nan 0.000 0.475 144 D N 4.825 125.217 120.400 -0.013 0.000 2.735 144 D HA 0.037 4.675 4.640 -0.003 0.000 0.267 144 D C 0.041 176.416 176.300 0.124 0.000 1.081 144 D CA 0.447 54.485 54.000 0.063 0.000 0.980 144 D CB 0.071 40.931 40.800 0.100 0.000 1.129 144 D HN 0.152 nan 8.370 nan 0.000 0.459 145 K N 1.639 122.187 120.400 0.247 0.000 2.334 145 K HA 0.364 4.682 4.320 -0.003 0.000 0.265 145 K C -2.449 174.393 176.600 0.404 0.000 1.039 145 K CA -2.068 54.370 56.287 0.250 0.000 0.920 145 K CB 1.704 34.327 32.500 0.206 0.000 1.160 145 K HN 0.076 nan 8.250 nan 0.000 0.451 146 P HA -0.042 nan 4.420 nan 0.000 0.259 146 P C -1.258 176.264 177.300 0.371 0.000 1.635 146 P CA -0.248 63.112 63.100 0.433 0.000 1.199 146 P CB -0.437 31.417 31.700 0.257 0.000 1.850 147 N N -0.013 118.939 118.700 0.420 0.000 2.456 147 N HA 0.295 5.033 4.740 -0.003 0.000 0.296 147 N C 0.810 176.455 175.510 0.226 0.000 1.102 147 N CA -0.729 52.442 53.050 0.202 0.000 0.924 147 N CB 0.809 39.322 38.487 0.044 0.000 1.186 147 N HN -0.029 nan 8.380 nan 0.000 0.492 148 T N -2.300 112.311 114.554 0.095 0.000 3.144 148 T HA 0.127 4.475 4.350 -0.003 0.000 0.249 148 T C 0.508 175.230 174.700 0.037 0.000 1.089 148 T CA 0.091 62.237 62.100 0.078 0.000 0.989 148 T CB -0.354 68.517 68.868 0.005 0.000 0.992 148 T HN 0.670 nan 8.240 nan 0.000 0.540 149 E N 0.026 120.180 120.200 -0.077 0.000 2.479 149 E HA 0.230 4.578 4.350 -0.003 0.000 0.193 149 E C -0.691 175.784 176.600 -0.208 0.000 1.049 149 E CA -0.128 56.168 56.400 -0.172 0.000 0.870 149 E CB 0.200 29.726 29.700 -0.291 0.000 0.944 149 E HN 0.450 nan 8.360 nan 0.000 0.492 150 F N 0.191 120.180 119.950 0.065 0.000 2.497 150 F HA 0.473 4.999 4.527 -0.002 0.000 0.331 150 F C 1.118 177.067 175.800 0.247 0.000 1.060 150 F CA -1.175 56.865 58.000 0.067 0.000 0.989 150 F CB 0.998 39.849 39.000 -0.250 0.000 1.245 150 F HN -0.235 nan 8.300 nan 0.000 0.486 151 G N 0.102 109.177 108.800 0.459 0.000 2.476 151 G HA2 0.363 4.321 3.960 -0.003 0.000 0.269 151 G HA3 0.363 4.321 3.960 -0.003 0.000 0.269 151 G C -2.049 173.045 174.900 0.324 0.000 1.195 151 G CA -0.089 45.183 45.100 0.287 0.000 0.843 151 G HN 0.381 nan 8.290 nan 0.000 0.545 152 Y N 0.237 120.505 120.300 -0.053 0.000 2.328 152 Y HA 0.440 4.988 4.550 -0.003 0.000 0.336 152 Y C 0.382 176.215 175.900 -0.112 0.000 0.960 152 Y CA -0.925 57.213 58.100 0.062 0.000 1.134 152 Y CB 1.774 40.350 38.460 0.195 0.000 1.166 152 Y HN 0.291 nan 8.280 nan 0.000 0.464 153 I N 3.122 123.706 120.570 0.024 0.000 2.321 153 I HA 0.240 4.408 4.170 -0.003 0.000 0.291 153 I C 0.041 176.144 176.117 -0.024 0.000 0.998 153 I CA -0.701 60.584 61.300 -0.025 0.000 1.227 153 I CB 1.376 39.365 38.000 -0.019 0.000 1.368 153 I HN 0.542 nan 8.210 nan 0.000 0.466 154 E N 5.238 125.328 120.200 -0.184 0.000 2.052 154 E HA 0.256 4.604 4.350 -0.003 0.000 0.283 154 E C -0.886 175.504 176.600 -0.349 0.000 1.071 154 E CA -0.071 55.942 56.400 -0.644 0.000 0.851 154 E CB 0.776 30.083 29.700 -0.654 0.000 1.066 154 E HN 0.522 nan 8.360 nan 0.000 0.396 155 S N 5.665 121.196 115.700 -0.281 0.000 2.779 155 S HA 0.306 4.774 4.470 -0.003 0.000 0.293 155 S C -1.969 172.578 174.600 -0.089 0.000 1.150 155 S CA -1.482 56.645 58.200 -0.122 0.000 1.057 155 S CB 1.264 64.426 63.200 -0.063 0.000 1.021 155 S HN 0.503 nan 8.310 nan 0.000 0.485 156 P HA -0.068 nan 4.420 nan 0.000 0.214 156 P C 0.594 177.868 177.300 -0.043 0.000 1.162 156 P CA 1.442 64.484 63.100 -0.096 0.000 0.874 156 P CB -0.061 31.582 31.700 -0.094 0.000 0.784 157 N N -1.690 116.980 118.700 -0.050 0.000 2.356 157 N HA 0.175 4.914 4.740 -0.003 0.000 0.178 157 N C 1.276 176.759 175.510 -0.045 0.000 1.075 157 N CA 0.854 53.877 53.050 -0.045 0.000 0.889 157 N CB -0.767 37.681 38.487 -0.065 0.000 0.999 157 N HN 0.241 nan 8.380 nan 0.000 0.464 158 G N -0.413 108.349 108.800 -0.063 0.000 2.131 158 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.223 158 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.223 158 G C 0.220 174.967 174.900 -0.255 0.000 0.990 158 G CA 0.548 45.536 45.100 -0.185 0.000 0.671 158 G HN 0.441 nan 8.290 nan 0.000 0.521 159 L N -0.902 120.196 121.223 -0.208 0.000 2.598 159 L HA 0.507 4.845 4.340 -0.003 0.000 0.205 159 L C 0.019 176.751 176.870 -0.231 0.000 1.054 159 L CA 0.692 55.391 54.840 -0.234 0.000 0.934 159 L CB 0.234 42.171 42.059 -0.203 0.000 1.704 159 L HN 0.036 nan 8.230 nan 0.000 0.491 160 D N 2.283 122.574 120.400 -0.181 0.000 2.308 160 D HA 0.299 4.937 4.640 -0.003 0.000 0.251 160 D C -0.288 175.935 176.300 -0.128 0.000 1.127 160 D CA 0.152 54.058 54.000 -0.157 0.000 0.876 160 D CB 2.185 42.915 40.800 -0.118 0.000 1.176 160 D HN 0.122 nan 8.370 nan 0.000 0.446 161 V N 0.737 120.591 119.914 -0.100 0.000 2.394 161 V HA 0.218 4.337 4.120 -0.003 0.000 0.282 161 V C 0.844 176.916 176.094 -0.038 0.000 1.031 161 V CA -0.438 61.824 62.300 -0.064 0.000 0.881 161 V CB 1.657 33.478 31.823 -0.003 0.000 0.982 161 V HN 0.424 nan 8.190 nan 0.000 0.451 162 K N 4.581 124.940 120.400 -0.068 0.000 2.137 162 K HA 0.177 4.495 4.320 -0.003 0.000 0.202 162 K C 0.694 177.298 176.600 0.006 0.000 1.052 162 K CA 1.132 57.392 56.287 -0.044 0.000 0.961 162 K CB 0.173 32.621 32.500 -0.088 0.000 0.741 162 K HN 0.904 nan 8.250 nan 0.000 0.452 163 R N -1.240 119.267 120.500 0.013 0.000 2.728 163 R HA 0.274 4.612 4.340 -0.003 0.000 0.274 163 R C -1.829 174.576 176.300 0.175 0.000 1.030 163 R CA -0.831 55.330 56.100 0.103 0.000 0.876 163 R CB 0.538 30.900 30.300 0.103 0.000 1.259 163 R HN -0.120 nan 8.270 nan 0.000 0.468 164 F N 2.739 122.737 119.950 0.081 0.000 2.449 164 F HA 0.558 5.083 4.527 -0.004 0.000 0.342 164 F C -0.697 175.202 175.800 0.165 0.000 1.127 164 F CA -1.036 57.043 58.000 0.132 0.000 0.975 164 F CB 1.475 40.543 39.000 0.113 0.000 1.146 164 F HN 0.363 nan 8.300 nan 0.000 0.444 165 I N 4.457 125.049 120.570 0.036 0.000 2.382 165 I HA 0.286 4.454 4.170 -0.003 0.000 0.285 165 I C -0.526 175.667 176.117 0.128 0.000 1.007 165 I CA -0.810 60.586 61.300 0.160 0.000 1.142 165 I CB 1.112 39.229 38.000 0.196 0.000 1.289 165 I HN 0.534 nan 8.210 nan 0.000 0.453 166 E N 7.120 127.477 120.200 0.262 0.000 2.257 166 E HA 0.141 4.489 4.350 -0.003 0.000 0.278 166 E C -0.526 176.189 176.600 0.192 0.000 1.049 166 E CA -0.074 56.490 56.400 0.274 0.000 0.876 166 E CB 0.439 30.338 29.700 0.332 0.000 1.035 166 E HN 0.416 nan 8.360 nan 0.000 0.419 167 K N 4.205 124.721 120.400 0.192 0.000 5.587 167 K HA -0.154 4.164 4.320 -0.003 0.000 0.436 167 K C -2.226 174.403 176.600 0.048 0.000 1.020 167 K CA 0.474 56.839 56.287 0.130 0.000 1.212 167 K CB -0.969 31.599 32.500 0.112 0.000 1.905 167 K HN 0.570 nan 8.250 nan 0.000 0.351 168 P HA 0.133 nan 4.420 nan 0.000 0.282 168 P C -0.352 176.865 177.300 -0.137 0.000 1.287 168 P CA -0.620 62.402 63.100 -0.130 0.000 0.792 168 P CB 0.702 32.195 31.700 -0.346 0.000 1.163 169 S N -0.022 115.580 115.700 -0.163 0.000 2.589 169 S HA 0.030 4.498 4.470 -0.003 0.000 0.265 169 S C 1.278 175.770 174.600 -0.179 0.000 1.342 169 S CA -0.557 57.557 58.200 -0.143 0.000 1.005 169 S CB -0.062 63.055 63.200 -0.139 0.000 0.909 169 S HN 0.432 nan 8.310 nan 0.000 0.555 170 L N 1.202 122.352 121.223 -0.122 0.000 2.141 170 L HA -0.066 4.272 4.340 -0.003 0.000 0.209 170 L C 1.605 178.388 176.870 -0.146 0.000 1.094 170 L CA 1.732 56.508 54.840 -0.107 0.000 0.763 170 L CB -1.001 41.023 42.059 -0.059 0.000 0.908 170 L HN 0.616 nan 8.230 nan 0.000 0.437 171 D N -0.202 120.102 120.400 -0.160 0.000 2.092 171 D HA -0.198 4.440 4.640 -0.003 0.000 0.193 171 D C 1.925 178.037 176.300 -0.313 0.000 0.994 171 D CA 1.234 55.122 54.000 -0.185 0.000 0.828 171 D CB 0.021 40.726 40.800 -0.158 0.000 0.963 171 D HN 0.267 nan 8.370 nan 0.000 0.450 172 K N 0.971 121.104 120.400 -0.445 0.000 2.097 172 K HA 0.024 4.343 4.320 -0.003 0.000 0.205 172 K C 2.105 178.085 176.600 -1.034 0.000 1.050 172 K CA 0.713 56.472 56.287 -0.880 0.000 0.938 172 K CB -0.609 31.365 32.500 -0.876 0.000 0.718 172 K HN 0.072 nan 8.250 nan 0.000 0.442 173 A N 1.186 123.653 122.820 -0.590 0.000 1.933 173 A HA -0.116 4.203 4.320 -0.003 0.000 0.218 173 A C 2.261 179.776 177.584 -0.115 0.000 1.175 173 A CA 1.321 53.158 52.037 -0.334 0.000 0.628 173 A CB -0.533 18.404 19.000 -0.106 0.000 0.814 173 A HN 0.214 nan 8.150 nan 0.000 0.444 174 I N -1.244 119.234 120.570 -0.153 0.000 2.500 174 I HA -0.136 4.032 4.170 -0.003 0.000 0.252 174 I C 2.421 178.469 176.117 -0.115 0.000 1.142 174 I CA 1.216 62.467 61.300 -0.082 0.000 1.451 174 I CB -0.120 37.839 38.000 -0.068 0.000 1.093 174 I HN 0.454 nan 8.210 nan 0.000 0.430 175 E N 0.735 120.785 120.200 -0.250 0.000 2.106 175 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 175 E C 1.824 178.365 176.600 -0.099 0.000 0.984 175 E CA 1.220 57.486 56.400 -0.224 0.000 0.806 175 E CB 0.126 29.611 29.700 -0.359 0.000 0.750 175 E HN 0.321 nan 8.360 nan 0.000 0.458 176 F N 0.591 120.400 119.950 -0.236 0.000 2.558 176 F HA 0.057 4.583 4.527 -0.002 0.000 0.298 176 F C 2.294 178.027 175.800 -0.112 0.000 1.119 176 F CA 0.496 58.261 58.000 -0.391 0.000 1.451 176 F CB -0.665 37.805 39.000 -0.883 0.000 1.091 176 F HN 0.082 nan 8.300 nan 0.000 0.563 177 Q N 0.993 120.857 119.800 0.107 0.000 2.046 177 Q HA -0.165 4.173 4.340 -0.003 0.000 0.200 177 Q C 2.305 178.336 176.000 0.052 0.000 0.975 177 Q CA 1.737 57.579 55.803 0.065 0.000 0.836 177 Q CB -0.160 28.605 28.738 0.044 0.000 0.896 177 Q HN 0.267 nan 8.270 nan 0.000 0.428 178 K N -0.913 119.515 120.400 0.047 0.000 2.217 178 K HA -0.019 4.299 4.320 -0.003 0.000 0.202 178 K C 2.019 178.663 176.600 0.074 0.000 1.051 178 K CA 1.087 57.400 56.287 0.043 0.000 0.952 178 K CB 0.044 32.559 32.500 0.025 0.000 0.736 178 K HN 0.134 nan 8.250 nan 0.000 0.453 179 S N -0.013 115.767 115.700 0.134 0.000 2.355 179 S HA 0.024 4.493 4.470 -0.003 0.000 0.222 179 S C 0.718 175.414 174.600 0.160 0.000 1.031 179 S CA 0.890 59.205 58.200 0.192 0.000 0.993 179 S CB -0.354 63.062 63.200 0.360 0.000 0.859 179 S HN 0.691 nan 8.310 nan 0.000 0.453 180 G N -0.494 108.406 108.800 0.167 0.000 2.755 180 G HA2 0.293 4.251 3.960 -0.003 0.000 0.686 180 G HA3 0.293 4.251 3.960 -0.003 0.000 0.686 180 G C 0.567 175.501 174.900 0.058 0.000 1.427 180 G CA -0.462 44.679 45.100 0.068 0.000 0.873 180 G HN 1.412 nan 8.290 nan 0.000 0.580 181 G N -1.379 107.351 108.800 -0.116 0.000 2.147 181 G HA2 0.046 4.004 3.960 -0.003 0.000 0.244 181 G HA3 0.046 4.004 3.960 -0.003 0.000 0.244 181 G C 0.160 174.782 174.900 -0.463 0.000 1.005 181 G CA 0.981 45.930 45.100 -0.251 0.000 0.713 181 G HN 1.593 nan 8.290 nan 0.000 0.515 182 F N -0.771 118.989 119.950 -0.317 0.000 2.532 182 F HA 0.785 5.311 4.527 -0.001 0.000 0.321 182 F C 0.184 175.643 175.800 -0.567 0.000 1.089 182 F CA -1.129 56.694 58.000 -0.293 0.000 0.926 182 F CB 1.632 40.537 39.000 -0.158 0.000 1.168 182 F HN 0.039 nan 8.300 nan 0.000 0.459 183 Y N 1.100 121.297 120.300 -0.171 0.000 2.570 183 Y HA 0.522 5.070 4.550 -0.002 0.000 0.345 183 Y C -0.698 174.964 175.900 -0.397 0.000 1.014 183 Y CA -1.243 56.662 58.100 -0.325 0.000 1.063 183 Y CB 1.337 39.655 38.460 -0.236 0.000 1.272 183 Y HN 0.272 nan 8.280 nan 0.000 0.477 184 F N 1.406 121.181 119.950 -0.291 0.000 2.443 184 F HA 0.103 4.628 4.527 -0.003 0.000 0.353 184 F C 0.579 176.137 175.800 -0.403 0.000 1.101 184 F CA -1.012 56.706 58.000 -0.471 0.000 1.226 184 F CB 0.242 38.833 39.000 -0.682 0.000 1.140 184 F HN 0.420 nan 8.300 nan 0.000 0.557 185 N N 0.871 119.515 118.700 -0.093 0.000 2.452 185 N HA 0.003 4.742 4.740 -0.003 0.000 0.266 185 N C 0.884 176.235 175.510 -0.265 0.000 1.175 185 N CA 0.406 53.398 53.050 -0.097 0.000 0.945 185 N CB 0.871 39.383 38.487 0.042 0.000 1.063 185 N HN 0.527 nan 8.380 nan 0.000 0.472 186 S N 2.795 118.258 115.700 -0.395 0.000 2.481 186 S HA 0.067 4.535 4.470 -0.003 0.000 0.231 186 S C 1.534 175.988 174.600 -0.243 0.000 0.996 186 S CA 0.608 58.378 58.200 -0.716 0.000 0.942 186 S CB -0.647 62.090 63.200 -0.771 0.000 0.768 186 S HN 1.005 nan 8.310 nan 0.000 0.520 187 G N 0.793 109.507 108.800 -0.142 0.000 2.184 187 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.264 187 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.264 187 G C 0.027 174.691 174.900 -0.392 0.000 0.975 187 G CA 0.633 45.684 45.100 -0.082 0.000 0.642 187 G HN 0.568 nan 8.290 nan 0.000 0.536 188 M N -0.538 118.775 119.600 -0.479 0.000 2.409 188 M HA 0.763 5.241 4.480 -0.003 0.000 0.329 188 M C -0.291 175.592 176.300 -0.695 0.000 1.180 188 M CA -0.281 54.725 55.300 -0.490 0.000 1.053 188 M CB 1.154 33.505 32.600 -0.416 0.000 1.586 188 M HN 0.069 nan 8.290 nan 0.000 0.461 189 F N -0.145 119.827 119.950 0.036 0.000 2.619 189 F HA 0.721 5.245 4.527 -0.004 0.000 0.308 189 F C -0.779 174.771 175.800 -0.417 0.000 1.097 189 F CA -1.108 56.826 58.000 -0.110 0.000 0.953 189 F CB 1.740 40.620 39.000 -0.200 0.000 1.287 189 F HN 0.166 nan 8.300 nan 0.000 0.446 190 V N 2.578 122.341 119.914 -0.252 0.000 2.823 190 V HA 0.780 4.899 4.120 -0.003 0.000 0.312 190 V C -1.181 174.647 176.094 -0.443 0.000 1.072 190 V CA -0.940 61.109 62.300 -0.417 0.000 0.937 190 V CB 2.122 33.897 31.823 -0.080 0.000 1.013 190 V HN 0.658 nan 8.190 nan 0.000 0.430 191 F N -0.166 119.823 119.950 0.064 0.000 2.767 191 F HA 0.394 4.919 4.527 -0.004 0.000 0.317 191 F C -0.921 174.895 175.800 0.026 0.000 1.119 191 F CA -1.148 56.882 58.000 0.050 0.000 0.971 191 F CB 1.207 40.240 39.000 0.055 0.000 1.251 191 F HN 0.559 nan 8.300 nan 0.000 0.450 192 Q N 1.517 121.492 119.800 0.291 0.000 2.392 192 Q HA 0.543 4.882 4.340 -0.003 0.000 0.262 192 Q C 0.948 177.055 176.000 0.179 0.000 1.003 192 Q CA 0.580 56.491 55.803 0.180 0.000 0.888 192 Q CB 1.863 30.659 28.738 0.098 0.000 1.260 192 Q HN 1.056 nan 8.270 nan 0.000 0.435 193 A N 3.709 126.605 122.820 0.127 0.000 2.015 193 A HA -0.071 4.247 4.320 -0.003 0.000 0.219 193 A C 1.688 179.315 177.584 0.071 0.000 1.163 193 A CA 1.545 53.639 52.037 0.094 0.000 0.646 193 A CB -0.662 18.377 19.000 0.065 0.000 0.806 193 A HN 0.948 nan 8.150 nan 0.000 0.448 194 G N -0.484 108.342 108.800 0.042 0.000 2.404 194 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.215 194 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.215 194 G C 1.668 176.563 174.900 -0.009 0.000 1.174 194 G CA 1.364 46.468 45.100 0.007 0.000 0.780 194 G HN 0.794 nan 8.290 nan 0.000 0.537 195 V N 0.015 119.934 119.914 0.008 0.000 2.343 195 V HA -0.081 4.038 4.120 -0.003 0.000 0.247 195 V C 2.310 178.381 176.094 -0.039 0.000 1.051 195 V CA 2.229 64.520 62.300 -0.015 0.000 1.036 195 V CB -0.523 31.300 31.823 0.000 0.000 0.654 195 V HN 0.345 nan 8.190 nan 0.000 0.451 196 F N 0.416 120.232 119.950 -0.224 0.000 2.095 196 F HA -0.197 4.327 4.527 -0.004 0.000 0.298 196 F C 2.020 177.655 175.800 -0.275 0.000 1.104 196 F CA 2.479 60.243 58.000 -0.394 0.000 1.232 196 F CB -0.131 38.477 39.000 -0.653 0.000 0.987 196 F HN 0.186 nan 8.300 nan 0.000 0.475 197 L N 0.143 121.257 121.223 -0.181 0.000 2.046 197 L HA -0.246 4.092 4.340 -0.003 0.000 0.208 197 L C 2.167 178.865 176.870 -0.287 0.000 1.077 197 L CA 1.746 56.416 54.840 -0.282 0.000 0.747 197 L CB -0.790 41.203 42.059 -0.109 0.000 0.896 197 L HN 0.182 nan 8.230 nan 0.000 0.432 198 D N -0.296 119.988 120.400 -0.193 0.000 2.144 198 D HA -0.200 4.438 4.640 -0.003 0.000 0.199 198 D C 2.116 178.300 176.300 -0.194 0.000 0.984 198 D CA 1.075 54.977 54.000 -0.163 0.000 0.834 198 D CB 0.147 40.883 40.800 -0.108 0.000 0.955 198 D HN 0.154 nan 8.370 nan 0.000 0.465 199 E N -0.273 119.792 120.200 -0.225 0.000 2.106 199 E HA -0.114 4.235 4.350 -0.003 0.000 0.192 199 E C 2.117 178.566 176.600 -0.251 0.000 0.984 199 E CA 0.185 56.475 56.400 -0.183 0.000 0.806 199 E CB -0.303 29.296 29.700 -0.168 0.000 0.750 199 E HN 0.294 nan 8.360 nan 0.000 0.458 200 L N 1.626 122.563 121.223 -0.477 0.000 1.994 200 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 200 L C 2.386 179.095 176.870 -0.268 0.000 1.071 200 L CA 1.824 56.392 54.840 -0.454 0.000 0.745 200 L CB -0.524 41.141 42.059 -0.658 0.000 0.892 200 L HN -0.029 nan 8.230 nan 0.000 0.431 201 K N -0.709 119.544 120.400 -0.245 0.000 2.089 201 K HA -0.240 4.078 4.320 -0.003 0.000 0.210 201 K C 2.137 178.622 176.600 -0.192 0.000 1.048 201 K CA 1.677 57.855 56.287 -0.181 0.000 0.926 201 K CB -0.031 32.376 32.500 -0.154 0.000 0.714 201 K HN 0.238 nan 8.250 nan 0.000 0.448 202 K N -0.926 119.326 120.400 -0.246 0.000 2.097 202 K HA -0.129 4.190 4.320 -0.003 0.000 0.205 202 K C 1.819 178.113 176.600 -0.510 0.000 1.050 202 K CA 1.206 57.254 56.287 -0.398 0.000 0.938 202 K CB -0.019 32.169 32.500 -0.520 0.000 0.718 202 K HN 0.421 nan 8.250 nan 0.000 0.442 203 H N -2.186 116.794 119.070 -0.149 0.000 3.017 203 H HA 0.254 4.808 4.556 -0.004 0.000 0.255 203 H C 0.033 175.291 175.328 -0.117 0.000 0.990 203 H CA 0.363 56.330 56.048 -0.136 0.000 1.205 203 H CB 1.189 30.848 29.762 -0.171 0.000 1.460 203 H HN 0.029 nan 8.280 nan 0.000 0.478 204 A N 2.151 124.947 122.820 -0.040 0.000 3.355 204 A HA 0.297 4.615 4.320 -0.003 0.000 0.290 204 A C -1.895 175.643 177.584 -0.078 0.000 0.973 204 A CA -0.954 51.051 52.037 -0.054 0.000 0.933 204 A CB 0.553 19.516 19.000 -0.062 0.000 1.138 204 A HN -0.025 nan 8.150 nan 0.000 0.490 205 P HA -0.186 nan 4.420 nan 0.000 0.217 205 P C 1.655 178.921 177.300 -0.056 0.000 1.150 205 P CA 2.258 65.310 63.100 -0.080 0.000 0.832 205 P CB -0.156 31.500 31.700 -0.074 0.000 0.787 206 T N -2.782 111.749 114.554 -0.038 0.000 2.904 206 T HA -0.027 4.321 4.350 -0.003 0.000 0.267 206 T C 2.063 176.752 174.700 -0.018 0.000 1.059 206 T CA 0.553 62.639 62.100 -0.023 0.000 1.137 206 T CB -1.146 67.714 68.868 -0.013 0.000 0.879 206 T HN -0.008 nan 8.240 nan 0.000 0.467 207 I N 0.583 121.139 120.570 -0.023 0.000 2.226 207 I HA -0.069 4.099 4.170 -0.003 0.000 0.245 207 I C 2.451 178.552 176.117 -0.026 0.000 1.100 207 I CA 1.071 62.361 61.300 -0.017 0.000 1.374 207 I CB -0.388 37.601 38.000 -0.019 0.000 1.057 207 I HN 0.249 nan 8.210 nan 0.000 0.413 208 L N 1.018 122.207 121.223 -0.058 0.000 2.131 208 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 208 L C 2.274 179.122 176.870 -0.036 0.000 1.092 208 L CA 1.886 56.684 54.840 -0.069 0.000 0.759 208 L CB -0.538 41.451 42.059 -0.117 0.000 0.903 208 L HN -0.018 nan 8.230 nan 0.000 0.435 209 K N -0.293 120.090 120.400 -0.027 0.000 2.025 209 K HA 0.004 4.322 4.320 -0.003 0.000 0.207 209 K C 2.029 178.635 176.600 0.011 0.000 1.049 209 K CA 1.321 57.603 56.287 -0.010 0.000 0.933 209 K CB -1.047 31.447 32.500 -0.011 0.000 0.714 209 K HN 0.426 nan 8.250 nan 0.000 0.438 210 G N -0.003 108.805 108.800 0.012 0.000 2.476 210 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.218 210 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.218 210 G C 1.667 176.594 174.900 0.045 0.000 1.164 210 G CA 1.329 46.446 45.100 0.027 0.000 0.768 210 G HN 0.413 nan 8.290 nan 0.000 0.560 211 C N 0.130 119.455 119.300 0.043 0.000 2.450 211 C HA 0.110 4.568 4.460 -0.003 0.000 0.279 211 C C 2.741 177.790 174.990 0.097 0.000 1.335 211 C CA 0.726 59.785 59.018 0.068 0.000 1.749 211 C CB -0.718 27.053 27.740 0.051 0.000 1.963 211 C HN 0.574 nan 8.230 nan 0.000 0.501 212 E N 0.457 120.695 120.200 0.064 0.000 2.047 212 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 212 E C 2.478 179.169 176.600 0.152 0.000 0.987 212 E CA 0.720 57.178 56.400 0.096 0.000 0.799 212 E CB -0.221 29.503 29.700 0.039 0.000 0.752 212 E HN 0.480 nan 8.360 nan 0.000 0.449 213 R N 0.483 121.039 120.500 0.094 0.000 2.096 213 R HA -0.106 4.232 4.340 -0.003 0.000 0.235 213 R C 2.094 178.444 176.300 0.085 0.000 1.127 213 R CA 1.231 57.377 56.100 0.077 0.000 0.968 213 R CB -0.126 30.202 30.300 0.047 0.000 0.861 213 R HN 0.131 nan 8.270 nan 0.000 0.440 214 A N -0.116 122.764 122.820 0.101 0.000 2.014 214 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 214 A C 1.864 179.528 177.584 0.133 0.000 1.163 214 A CA 0.672 52.768 52.037 0.098 0.000 0.652 214 A CB -0.577 18.481 19.000 0.097 0.000 0.808 214 A HN 0.504 nan 8.150 nan 0.000 0.449 215 F N 0.871 120.835 119.950 0.023 0.000 2.325 215 F HA -0.097 4.429 4.527 -0.002 0.000 0.299 215 F C 2.112 177.924 175.800 0.020 0.000 1.090 215 F CA 1.437 59.452 58.000 0.026 0.000 1.392 215 F CB 0.172 39.189 39.000 0.029 0.000 1.053 215 F HN 0.228 nan 8.300 nan 0.000 0.521 216 E N -0.036 120.168 120.200 0.006 0.000 2.106 216 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 216 E C 1.711 178.245 176.600 -0.111 0.000 0.984 216 E CA 1.330 57.687 56.400 -0.071 0.000 0.806 216 E CB -0.552 29.152 29.700 0.008 0.000 0.750 216 E HN 0.435 nan 8.360 nan 0.000 0.458 217 S N 0.497 116.155 115.700 -0.070 0.000 2.526 217 S HA 0.264 4.732 4.470 -0.003 0.000 0.247 217 S C 0.554 175.110 174.600 -0.073 0.000 1.076 217 S CA -0.359 57.804 58.200 -0.060 0.000 1.105 217 S CB -0.308 62.877 63.200 -0.025 0.000 0.793 217 S HN 0.033 nan 8.310 nan 0.000 0.458 218 L N 2.348 123.490 121.223 -0.135 0.000 2.369 218 L HA 0.255 4.593 4.340 -0.003 0.000 0.279 218 L C 0.318 177.126 176.870 -0.103 0.000 1.108 218 L CA 0.044 54.810 54.840 -0.125 0.000 0.852 218 L CB 0.590 42.515 42.059 -0.224 0.000 1.169 218 L HN 0.399 nan 8.230 nan 0.000 0.452 219 E N 4.285 124.444 120.200 -0.069 0.000 2.070 219 E HA 0.116 4.464 4.350 -0.003 0.000 0.282 219 E C -0.637 175.930 176.600 -0.054 0.000 1.104 219 E CA -0.285 56.078 56.400 -0.063 0.000 0.876 219 E CB 0.559 30.221 29.700 -0.063 0.000 1.055 219 E HN 0.474 nan 8.360 nan 0.000 0.401 220 N N 1.904 120.576 118.700 -0.046 0.000 2.456 220 N HA 0.526 5.264 4.740 -0.003 0.000 0.288 220 N C -0.849 174.665 175.510 0.006 0.000 1.059 220 N CA -0.231 52.810 53.050 -0.014 0.000 0.946 220 N CB 1.965 40.444 38.487 -0.013 0.000 1.150 220 N HN 0.412 nan 8.380 nan 0.000 0.479 221 A N 1.554 124.398 122.820 0.040 0.000 2.594 221 A HA 0.541 4.859 4.320 -0.003 0.000 0.291 221 A C -2.044 175.653 177.584 0.190 0.000 1.105 221 A CA -0.620 51.460 52.037 0.072 0.000 0.694 221 A CB 1.465 20.460 19.000 -0.008 0.000 1.291 221 A HN 0.659 nan 8.150 nan 0.000 0.410 222 Y N 0.342 120.682 120.300 0.066 0.000 2.331 222 Y HA 0.635 5.183 4.550 -0.003 0.000 0.334 222 Y C -1.584 174.421 175.900 0.174 0.000 0.960 222 Y CA -0.738 57.424 58.100 0.103 0.000 1.130 222 Y CB 1.573 40.069 38.460 0.060 0.000 1.164 222 Y HN 0.657 nan 8.280 nan 0.000 0.458 223 F N 7.622 127.390 119.950 -0.303 0.000 2.745 223 F HA 0.395 4.920 4.527 -0.003 0.000 0.343 223 F C -1.339 174.401 175.800 -0.100 0.000 1.196 223 F CA -1.537 56.353 58.000 -0.184 0.000 1.021 223 F CB 0.170 39.127 39.000 -0.071 0.000 1.297 223 F HN 0.544 nan 8.300 nan 0.000 0.486 224 F N 4.995 124.581 119.950 -0.607 0.000 2.891 224 F HA -0.257 4.268 4.527 -0.003 0.000 0.272 224 F C 0.973 176.544 175.800 -0.381 0.000 1.004 224 F CA 1.448 59.152 58.000 -0.494 0.000 0.938 224 F CB -1.244 37.405 39.000 -0.585 0.000 0.939 224 F HN 0.731 nan 8.300 nan 0.000 0.833 225 E N -2.686 117.227 120.200 -0.479 0.000 2.971 225 E HA -0.289 4.059 4.350 -0.003 0.000 0.278 225 E C 0.141 176.565 176.600 -0.293 0.000 1.009 225 E CA 1.044 57.180 56.400 -0.440 0.000 0.862 225 E CB -0.582 29.105 29.700 -0.023 0.000 1.436 225 E HN 0.396 nan 8.360 nan 0.000 0.434 226 K N 0.872 121.069 120.400 -0.339 0.000 2.292 226 K HA 0.323 4.641 4.320 -0.003 0.000 0.257 226 K C -0.539 176.096 176.600 0.058 0.000 0.940 226 K CA -0.496 55.808 56.287 0.029 0.000 0.811 226 K CB 1.221 33.864 32.500 0.239 0.000 1.120 226 K HN -0.083 nan 8.250 nan 0.000 0.428 227 K N 3.925 124.482 120.400 0.261 0.000 2.315 227 K HA 0.226 4.544 4.320 -0.003 0.000 0.291 227 K C -0.285 176.466 176.600 0.252 0.000 1.074 227 K CA -0.305 56.164 56.287 0.304 0.000 0.936 227 K CB 0.333 33.013 32.500 0.300 0.000 1.049 227 K HN 0.378 nan 8.250 nan 0.000 0.471 228 I N 2.319 122.994 120.570 0.175 0.000 2.428 228 I HA 0.378 4.546 4.170 -0.003 0.000 0.296 228 I C 0.207 176.366 176.117 0.070 0.000 0.985 228 I CA -0.724 60.634 61.300 0.096 0.000 1.260 228 I CB 1.339 39.274 38.000 -0.109 0.000 1.389 228 I HN 0.533 nan 8.210 nan 0.000 0.484 229 A N 6.589 129.451 122.820 0.069 0.000 2.414 229 A HA 0.756 5.075 4.320 -0.003 0.000 0.286 229 A C -0.415 177.181 177.584 0.020 0.000 1.073 229 A CA -0.773 51.286 52.037 0.038 0.000 0.727 229 A CB 1.189 20.231 19.000 0.071 0.000 1.215 229 A HN 0.791 nan 8.150 nan 0.000 0.430 230 R N 1.080 121.564 120.500 -0.026 0.000 2.832 230 R HA 0.898 5.236 4.340 -0.003 0.000 0.271 230 R C -1.534 174.756 176.300 -0.017 0.000 0.996 230 R CA -0.664 55.420 56.100 -0.026 0.000 0.977 230 R CB 0.813 31.068 30.300 -0.075 0.000 1.168 230 R HN 0.358 nan 8.270 nan 0.000 0.482 231 L N 1.557 122.780 121.223 -0.001 0.000 2.333 231 L HA 0.467 4.805 4.340 -0.003 0.000 0.280 231 L C -0.148 176.718 176.870 -0.007 0.000 1.004 231 L CA -0.349 54.493 54.840 0.003 0.000 0.820 231 L CB 2.166 44.244 42.059 0.030 0.000 1.247 231 L HN 1.029 nan 8.230 nan 0.000 0.416 232 S N 0.783 116.474 115.700 -0.013 0.000 2.589 232 S HA 0.072 4.540 4.470 -0.003 0.000 0.265 232 S C 0.949 175.546 174.600 -0.005 0.000 1.342 232 S CA -0.342 57.848 58.200 -0.016 0.000 1.005 232 S CB 0.827 64.015 63.200 -0.019 0.000 0.909 232 S HN 0.772 nan 8.310 nan 0.000 0.555 233 E N 0.467 120.662 120.200 -0.007 0.000 2.204 233 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 233 E C 1.825 178.427 176.600 0.003 0.000 0.990 233 E CA 1.070 57.469 56.400 -0.001 0.000 0.821 233 E CB -0.085 29.613 29.700 -0.004 0.000 0.750 233 E HN 0.730 nan 8.360 nan 0.000 0.477 234 K N -0.051 120.348 120.400 -0.001 0.000 2.057 234 K HA -0.062 4.256 4.320 -0.003 0.000 0.207 234 K C 2.031 178.635 176.600 0.006 0.000 1.049 234 K CA 1.778 58.066 56.287 0.001 0.000 0.931 234 K CB -0.041 32.457 32.500 -0.004 0.000 0.714 234 K HN -0.066 nan 8.250 nan 0.000 0.440 235 S N 0.063 115.767 115.700 0.007 0.000 2.414 235 S HA 0.042 4.510 4.470 -0.003 0.000 0.227 235 S C 1.603 176.218 174.600 0.025 0.000 1.022 235 S CA 1.042 59.250 58.200 0.014 0.000 0.958 235 S CB -0.028 63.179 63.200 0.012 0.000 0.797 235 S HN 0.313 nan 8.310 nan 0.000 0.493 236 M N 0.766 120.380 119.600 0.025 0.000 2.561 236 M HA 0.120 4.598 4.480 -0.003 0.000 0.238 236 M C 2.001 178.319 176.300 0.029 0.000 1.131 236 M CA 0.336 55.655 55.300 0.033 0.000 1.046 236 M CB -0.195 32.426 32.600 0.034 0.000 1.532 236 M HN 0.287 nan 8.290 nan 0.000 0.497 237 Q N 1.351 121.164 119.800 0.022 0.000 2.119 237 Q HA -0.179 4.160 4.340 -0.003 0.000 0.201 237 Q C 1.265 177.278 176.000 0.022 0.000 0.972 237 Q CA 1.617 57.432 55.803 0.020 0.000 0.847 237 Q CB 0.262 29.008 28.738 0.014 0.000 0.903 237 Q HN 0.579 nan 8.270 nan 0.000 0.433 238 D N -1.091 119.323 120.400 0.023 0.000 2.349 238 D HA -0.011 4.627 4.640 -0.003 0.000 0.214 238 D C -0.007 176.309 176.300 0.026 0.000 1.063 238 D CA -0.163 53.851 54.000 0.022 0.000 0.847 238 D CB 0.130 40.942 40.800 0.019 0.000 0.933 238 D HN 0.105 nan 8.370 nan 0.000 0.513 239 L N 1.711 122.953 121.223 0.032 0.000 2.456 239 L HA 0.158 4.497 4.340 -0.003 0.000 0.272 239 L C 0.666 177.558 176.870 0.037 0.000 1.189 239 L CA 0.026 54.888 54.840 0.037 0.000 0.846 239 L CB 0.338 42.425 42.059 0.046 0.000 1.111 239 L HN -0.003 nan 8.230 nan 0.000 0.475 240 E N 1.778 122.000 120.200 0.038 0.000 2.301 240 E HA 0.034 4.382 4.350 -0.003 0.000 0.275 240 E C -0.673 175.956 176.600 0.048 0.000 1.030 240 E CA -0.461 55.962 56.400 0.039 0.000 0.852 240 E CB 0.729 30.450 29.700 0.034 0.000 1.060 240 E HN 0.500 nan 8.360 nan 0.000 0.401 241 D N 5.054 125.484 120.400 0.050 0.000 2.393 241 D HA 0.172 4.810 4.640 -0.003 0.000 0.232 241 D C -1.083 175.256 176.300 0.065 0.000 1.192 241 D CA 0.090 54.125 54.000 0.059 0.000 0.882 241 D CB 0.284 41.118 40.800 0.056 0.000 1.038 241 D HN 0.395 nan 8.370 nan 0.000 0.499 242 M N 2.693 122.338 119.600 0.074 0.000 2.322 242 M HA 0.138 4.617 4.480 -0.003 0.000 0.285 242 M C -0.862 175.498 176.300 0.100 0.000 1.119 242 M CA -0.545 54.804 55.300 0.081 0.000 0.953 242 M CB 1.980 34.618 32.600 0.064 0.000 1.701 242 M HN 0.227 nan 8.290 nan 0.000 0.479 243 S N 2.803 118.575 115.700 0.120 0.000 2.592 243 S HA 0.250 4.718 4.470 -0.003 0.000 0.271 243 S C 0.807 175.485 174.600 0.130 0.000 1.326 243 S CA -0.727 57.565 58.200 0.152 0.000 1.024 243 S CB 1.073 64.390 63.200 0.194 0.000 0.921 243 S HN 0.767 nan 8.310 nan 0.000 0.527 244 I N 1.433 122.084 120.570 0.135 0.000 2.567 244 I HA -0.109 4.059 4.170 -0.003 0.000 0.257 244 I C 1.118 177.229 176.117 -0.009 0.000 1.184 244 I CA 1.270 62.604 61.300 0.056 0.000 1.451 244 I CB -0.810 37.204 38.000 0.025 0.000 1.089 244 I HN 0.780 nan 8.210 nan 0.000 0.441 245 D N 0.098 120.566 120.400 0.113 0.000 2.117 245 D HA -0.161 4.477 4.640 -0.003 0.000 0.198 245 D C 2.236 178.610 176.300 0.123 0.000 0.982 245 D CA 1.673 55.759 54.000 0.144 0.000 0.828 245 D CB -0.088 40.992 40.800 0.466 0.000 0.967 245 D HN 0.362 nan 8.370 nan 0.000 0.464 246 I N 0.901 121.555 120.570 0.140 0.000 2.235 246 I HA -0.136 4.033 4.170 -0.003 0.000 0.241 246 I C 2.497 178.639 176.117 0.041 0.000 1.085 246 I CA 0.726 62.093 61.300 0.111 0.000 1.378 246 I CB -0.383 37.684 38.000 0.113 0.000 1.076 246 I HN -0.024 nan 8.210 nan 0.000 0.415 247 A N 0.607 123.443 122.820 0.027 0.000 1.892 247 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 247 A C 2.163 179.710 177.584 -0.060 0.000 1.188 247 A CA 2.259 54.292 52.037 -0.007 0.000 0.631 247 A CB -0.558 18.443 19.000 0.002 0.000 0.822 247 A HN 0.436 nan 8.150 nan 0.000 0.447 248 L N -2.847 118.311 121.223 -0.108 0.000 2.586 248 L HA 0.274 4.612 4.340 -0.003 0.000 0.204 248 L C 1.920 178.627 176.870 -0.272 0.000 1.053 248 L CA 0.674 55.401 54.840 -0.189 0.000 0.856 248 L CB -0.128 41.811 42.059 -0.201 0.000 1.192 248 L HN 0.198 nan 8.230 nan 0.000 0.484 249 M N -0.386 119.006 119.600 -0.346 0.000 2.557 249 M HA -0.015 4.463 4.480 -0.003 0.000 0.259 249 M C 1.472 177.540 176.300 -0.387 0.000 1.086 249 M CA 1.032 55.995 55.300 -0.562 0.000 1.096 249 M CB -0.825 31.092 32.600 -1.138 0.000 1.424 249 M HN 0.424 nan 8.290 nan 0.000 0.488 250 Q N -0.334 119.374 119.800 -0.153 0.000 2.403 250 Q HA -0.006 4.332 4.340 -0.003 0.000 0.203 250 Q C 1.070 177.034 176.000 -0.059 0.000 0.932 250 Q CA 0.539 56.365 55.803 0.038 0.000 0.945 250 Q CB 0.517 29.328 28.738 0.123 0.000 1.045 250 Q HN 0.513 nan 8.270 nan 0.000 0.511 251 Q N -1.141 118.515 119.800 -0.240 0.000 2.089 251 Q HA 0.151 4.489 4.340 -0.003 0.000 0.227 251 Q C 0.136 175.623 176.000 -0.855 0.000 0.774 251 Q CA 0.064 55.610 55.803 -0.430 0.000 0.960 251 Q CB 1.215 29.697 28.738 -0.427 0.000 1.179 251 Q HN -0.000 nan 8.270 nan 0.000 0.460 252 S N 0.825 116.130 115.700 -0.658 0.000 2.564 252 S HA 0.093 4.561 4.470 -0.003 0.000 0.278 252 S C 0.560 174.972 174.600 -0.313 0.000 1.333 252 S CA -0.160 57.704 58.200 -0.560 0.000 1.048 252 S CB 0.364 63.393 63.200 -0.284 0.000 0.900 252 S HN 0.209 nan 8.310 nan 0.000 0.505 253 H N 3.603 122.664 119.070 -0.015 0.000 2.551 253 H HA 0.265 4.819 4.556 -0.003 0.000 0.271 253 H C 0.343 175.724 175.328 0.088 0.000 0.984 253 H CA 0.216 56.288 56.048 0.040 0.000 1.164 253 H CB 0.275 30.076 29.762 0.066 0.000 1.437 253 H HN 0.590 nan 8.280 nan 0.000 0.550 254 K N 0.925 121.435 120.400 0.183 0.000 2.618 254 K HA 0.280 4.598 4.320 -0.003 0.000 0.207 254 K C -0.114 176.659 176.600 0.288 0.000 1.058 254 K CA -0.075 56.383 56.287 0.285 0.000 1.086 254 K CB 1.145 33.767 32.500 0.203 0.000 0.827 254 K HN 0.079 nan 8.250 nan 0.000 0.481 255 I N 2.204 122.859 120.570 0.143 0.000 2.371 255 I HA 0.115 4.284 4.170 -0.003 0.000 0.290 255 I C 0.188 176.287 176.117 -0.030 0.000 1.028 255 I CA -0.289 61.058 61.300 0.078 0.000 1.345 255 I CB 0.540 38.578 38.000 0.062 0.000 1.407 255 I HN -0.170 nan 8.210 nan 0.000 0.501 256 K N 6.908 127.241 120.400 -0.112 0.000 2.267 256 K HA 0.611 4.929 4.320 -0.003 0.000 0.246 256 K C -0.726 175.736 176.600 -0.230 0.000 0.954 256 K CA -0.784 55.340 56.287 -0.272 0.000 0.824 256 K CB 2.580 34.775 32.500 -0.508 0.000 1.167 256 K HN 0.555 nan 8.250 nan 0.000 0.431 257 M N 1.181 120.614 119.600 -0.279 0.000 2.654 257 M HA 0.447 4.925 4.480 -0.003 0.000 0.310 257 M C -1.098 174.947 176.300 -0.424 0.000 1.211 257 M CA -1.012 54.088 55.300 -0.334 0.000 0.947 257 M CB 1.772 34.173 32.600 -0.333 0.000 1.647 257 M HN 0.191 nan 8.290 nan 0.000 0.481 258 V N 2.027 121.630 119.914 -0.519 0.000 2.668 258 V HA 0.277 4.395 4.120 -0.003 0.000 0.304 258 V C -0.987 174.894 176.094 -0.354 0.000 1.071 258 V CA -0.895 61.127 62.300 -0.462 0.000 0.894 258 V CB 2.176 33.627 31.823 -0.620 0.000 1.008 258 V HN 0.841 nan 8.190 nan 0.000 0.425 259 E N 4.159 124.187 120.200 -0.286 0.000 2.354 259 E HA 0.415 4.764 4.350 -0.003 0.000 0.269 259 E C -0.842 175.707 176.600 -0.084 0.000 1.036 259 E CA -0.279 55.977 56.400 -0.240 0.000 0.876 259 E CB 1.457 31.040 29.700 -0.195 0.000 1.009 259 E HN 0.428 nan 8.360 nan 0.000 0.416 260 L N 3.710 124.895 121.223 -0.064 0.000 2.301 260 L HA 0.237 4.575 4.340 -0.003 0.000 0.278 260 L C -0.686 176.183 176.870 -0.002 0.000 1.022 260 L CA -0.619 54.208 54.840 -0.022 0.000 0.854 260 L CB 0.564 42.569 42.059 -0.091 0.000 1.226 260 L HN 0.457 nan 8.230 nan 0.000 0.429 261 N N 4.381 123.093 118.700 0.021 0.000 3.194 261 N HA 0.311 5.050 4.740 -0.003 0.000 0.271 261 N C 0.211 175.754 175.510 0.055 0.000 1.308 261 N CA -0.098 52.974 53.050 0.038 0.000 1.042 261 N CB 1.605 40.108 38.487 0.026 0.000 1.310 261 N HN 0.524 nan 8.380 nan 0.000 0.502 262 A N 0.818 123.688 122.820 0.083 0.000 2.568 262 A HA 0.183 4.501 4.320 -0.003 0.000 0.287 262 A C 0.422 178.066 177.584 0.100 0.000 0.967 262 A CA -0.472 51.624 52.037 0.097 0.000 1.004 262 A CB -0.032 19.049 19.000 0.135 0.000 1.233 262 A HN 0.313 nan 8.150 nan 0.000 0.513 263 K N -1.012 119.447 120.400 0.099 0.000 3.096 263 K HA -0.211 4.107 4.320 -0.003 0.000 0.266 263 K C -0.442 176.215 176.600 0.096 0.000 1.043 263 K CA 0.907 57.243 56.287 0.083 0.000 0.758 263 K CB -1.508 31.015 32.500 0.037 0.000 1.260 263 K HN 0.717 nan 8.250 nan 0.000 0.481 264 W N 1.496 122.761 121.300 -0.057 0.000 2.368 264 W HA 0.195 4.854 4.660 -0.001 0.000 0.316 264 W C 0.192 176.657 176.519 -0.090 0.000 1.375 264 W CA 0.478 57.762 57.345 -0.102 0.000 1.261 264 W CB 0.835 30.214 29.460 -0.136 0.000 1.298 264 W HN 0.124 nan 8.180 nan 0.000 0.539 265 S N 4.450 119.749 115.700 -0.667 0.000 2.566 265 S HA 0.406 4.874 4.470 -0.003 0.000 0.298 265 S C -1.195 172.791 174.600 -1.024 0.000 1.083 265 S CA -0.629 57.188 58.200 -0.638 0.000 0.978 265 S CB 1.407 64.412 63.200 -0.324 0.000 1.073 265 S HN 0.601 nan 8.310 nan 0.000 0.491 266 D N 0.000 119.976 120.400 -0.706 0.000 6.856 266 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 266 D CA 0.000 53.707 54.000 -0.488 0.000 0.868 266 D CB 0.000 40.585 40.800 -0.358 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683