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 1qye_1_A DATA FIRST_RESID 72 DATA SEQUENCE KSEKFAFQAE VNRMMKLIIN SLYKNKEIFL RELISNASDA LDKIRLISLT DATA SEQUENCE DENALAGNEE LTVKIKCDKE KNLLHVTDTG VGMTREELVK NLGTIAKSGT DATA SEQUENCE SEFLNKMTEA QEDGQSTSEL IGQFGVGFYS AFLVADKVIV TSKHNNDTQH DATA SEQUENCE IWESDSNEFS VIADPRGNTL GRGTTITLVL KEEASDYLEL DTIKNLVKKY DATA SEQUENCE SQFINFPIYV WSSKTXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXKTVW DWELMN 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.607 176.600 0.012 0.000 0.988 72 K CA 0.000 56.292 56.287 0.009 0.000 0.838 72 K CB 0.000 32.511 32.500 0.018 0.000 1.064 73 S N 3.028 118.732 115.700 0.007 0.000 2.752 73 S HA -0.039 4.432 4.470 0.001 0.000 0.329 73 S C -0.087 174.490 174.600 -0.038 0.000 1.204 73 S CA 0.104 58.308 58.200 0.007 0.000 1.252 73 S CB 0.023 63.222 63.200 -0.003 0.000 1.053 73 S HN 0.234 nan 8.310 nan 0.000 0.533 74 E N 2.170 122.351 120.200 -0.032 0.000 2.216 74 E HA 0.355 4.705 4.350 0.001 0.000 0.279 74 E C -0.621 175.798 176.600 -0.302 0.000 0.997 74 E CA -0.872 55.413 56.400 -0.191 0.000 0.817 74 E CB 0.653 30.226 29.700 -0.211 0.000 1.096 74 E HN 0.489 nan 8.360 nan 0.000 0.393 75 K N 2.677 122.798 120.400 -0.465 0.000 2.110 75 K HA 0.472 4.793 4.320 0.001 0.000 0.263 75 K C -1.319 174.781 176.600 -0.834 0.000 0.975 75 K CA -0.112 55.898 56.287 -0.462 0.000 0.895 75 K CB 0.756 33.076 32.500 -0.299 0.000 1.060 75 K HN 0.322 nan 8.250 nan 0.000 0.448 76 F N 0.142 119.689 119.950 -0.672 0.000 2.613 76 F HA 0.615 5.142 4.527 0.001 0.000 0.310 76 F C -0.275 175.055 175.800 -0.783 0.000 1.085 76 F CA -1.183 56.311 58.000 -0.844 0.000 0.945 76 F CB 1.903 40.013 39.000 -1.484 0.000 1.298 76 F HN 0.439 nan 8.300 nan 0.000 0.455 77 A N 1.604 124.290 122.820 -0.223 0.000 2.312 77 A HA 0.767 5.088 4.320 0.001 0.000 0.328 77 A C -1.036 176.586 177.584 0.064 0.000 1.158 77 A CA -0.479 51.522 52.037 -0.061 0.000 0.821 77 A CB 0.364 19.377 19.000 0.022 0.000 1.170 77 A HN 0.571 nan 8.150 nan 0.000 0.490 78 F N 0.516 120.620 119.950 0.257 0.000 2.444 78 F HA 0.222 4.749 4.527 0.001 0.000 0.331 78 F C 1.303 177.221 175.800 0.197 0.000 1.167 78 F CA 0.732 58.938 58.000 0.344 0.000 1.262 78 F CB 0.743 39.914 39.000 0.284 0.000 1.196 78 F HN 0.681 nan 8.300 nan 0.000 0.583 79 Q N 1.206 121.235 119.800 0.381 0.000 2.373 79 Q HA 0.285 4.626 4.340 0.001 0.000 0.255 79 Q C 0.932 177.038 176.000 0.177 0.000 0.980 79 Q CA 0.061 55.997 55.803 0.221 0.000 0.882 79 Q CB 1.450 30.297 28.738 0.182 0.000 1.249 79 Q HN 0.870 nan 8.270 nan 0.000 0.438 80 A N 3.456 126.344 122.820 0.113 0.000 1.884 80 A HA -0.297 4.023 4.320 0.001 0.000 0.219 80 A C 1.648 179.258 177.584 0.043 0.000 1.197 80 A CA 2.228 54.307 52.037 0.071 0.000 0.637 80 A CB -0.659 18.370 19.000 0.047 0.000 0.827 80 A HN 0.947 nan 8.150 nan 0.000 0.450 81 E N -0.566 119.660 120.200 0.043 0.000 2.130 81 E HA -0.129 4.222 4.350 0.001 0.000 0.196 81 E C 1.896 178.490 176.600 -0.009 0.000 0.998 81 E CA 1.309 57.721 56.400 0.019 0.000 0.806 81 E CB -0.387 29.332 29.700 0.032 0.000 0.738 81 E HN 0.381 nan 8.360 nan 0.000 0.459 82 V N 1.383 121.301 119.914 0.008 0.000 2.548 82 V HA -0.199 3.921 4.120 0.001 0.000 0.249 82 V C 1.716 177.682 176.094 -0.212 0.000 1.055 82 V CA 1.415 63.653 62.300 -0.103 0.000 1.065 82 V CB -0.434 31.418 31.823 0.048 0.000 0.681 82 V HN 0.293 nan 8.190 nan 0.000 0.462 83 N N 0.464 119.102 118.700 -0.103 0.000 2.084 83 N HA -0.175 4.566 4.740 0.001 0.000 0.190 83 N C 1.994 177.425 175.510 -0.133 0.000 1.030 83 N CA 1.540 54.500 53.050 -0.150 0.000 0.849 83 N CB -0.370 38.088 38.487 -0.048 0.000 1.012 83 N HN 0.433 nan 8.380 nan 0.000 0.423 84 R N 0.575 121.027 120.500 -0.080 0.000 2.075 84 R HA 0.023 4.363 4.340 0.001 0.000 0.232 84 R C 2.299 178.559 176.300 -0.067 0.000 1.126 84 R CA 1.032 57.094 56.100 -0.063 0.000 0.963 84 R CB -0.188 30.088 30.300 -0.039 0.000 0.858 84 R HN 0.172 nan 8.270 nan 0.000 0.435 85 M N -0.028 119.524 119.600 -0.079 0.000 2.117 85 M HA -0.209 4.271 4.480 0.001 0.000 0.262 85 M C 2.031 178.283 176.300 -0.080 0.000 1.065 85 M CA 1.725 57.001 55.300 -0.039 0.000 1.114 85 M CB 0.020 32.590 32.600 -0.051 0.000 1.361 85 M HN 0.263 nan 8.290 nan 0.000 0.408 86 M N 0.004 119.469 119.600 -0.224 0.000 2.080 86 M HA -0.272 4.208 4.480 0.001 0.000 0.260 86 M C 1.995 178.271 176.300 -0.040 0.000 1.068 86 M CA 1.971 57.173 55.300 -0.164 0.000 1.109 86 M CB -0.465 31.979 32.600 -0.259 0.000 1.342 86 M HN 0.245 nan 8.290 nan 0.000 0.405 87 K N 0.299 120.659 120.400 -0.066 0.000 2.057 87 K HA -0.102 4.219 4.320 0.001 0.000 0.207 87 K C 1.887 178.485 176.600 -0.002 0.000 1.049 87 K CA 1.121 57.385 56.287 -0.037 0.000 0.931 87 K CB -0.283 32.182 32.500 -0.057 0.000 0.714 87 K HN 0.298 nan 8.250 nan 0.000 0.440 88 L N 0.935 122.161 121.223 0.005 0.000 2.012 88 L HA -0.213 4.127 4.340 0.001 0.000 0.210 88 L C 2.396 179.313 176.870 0.078 0.000 1.073 88 L CA 1.285 56.139 54.840 0.024 0.000 0.748 88 L CB -0.414 41.653 42.059 0.013 0.000 0.891 88 L HN 0.184 nan 8.230 nan 0.000 0.431 89 I N -0.318 120.329 120.570 0.128 0.000 2.163 89 I HA -0.344 3.826 4.170 0.001 0.000 0.243 89 I C 2.459 178.662 176.117 0.143 0.000 1.085 89 I CA 1.596 63.001 61.300 0.174 0.000 1.347 89 I CB -0.254 37.867 38.000 0.202 0.000 1.044 89 I HN 0.199 nan 8.210 nan 0.000 0.408 90 I N 0.878 121.524 120.570 0.126 0.000 2.179 90 I HA -0.313 3.857 4.170 0.001 0.000 0.242 90 I C 1.913 178.126 176.117 0.160 0.000 1.088 90 I CA 1.809 63.196 61.300 0.145 0.000 1.357 90 I CB -0.486 37.588 38.000 0.123 0.000 1.051 90 I HN 0.280 nan 8.210 nan 0.000 0.409 91 N N -0.087 118.665 118.700 0.087 0.000 2.453 91 N HA -0.151 4.589 4.740 0.001 0.000 0.183 91 N C 1.870 177.443 175.510 0.105 0.000 1.041 91 N CA 1.068 54.152 53.050 0.057 0.000 0.900 91 N CB -0.077 38.397 38.487 -0.022 0.000 0.961 91 N HN 0.223 nan 8.380 nan 0.000 0.443 92 S N -0.067 115.698 115.700 0.109 0.000 2.395 92 S HA 0.091 4.561 4.470 0.001 0.000 0.225 92 S C 1.126 175.801 174.600 0.125 0.000 1.027 92 S CA 0.565 58.828 58.200 0.105 0.000 0.965 92 S CB 0.050 63.313 63.200 0.105 0.000 0.812 92 S HN 0.256 nan 8.310 nan 0.000 0.482 93 L N 0.328 121.637 121.223 0.144 0.000 2.910 93 L HA 0.350 4.690 4.340 0.001 0.000 0.252 93 L C 1.396 178.353 176.870 0.145 0.000 1.195 93 L CA -0.129 54.787 54.840 0.127 0.000 1.003 93 L CB -0.354 41.768 42.059 0.104 0.000 1.328 93 L HN 0.258 nan 8.230 nan 0.000 0.540 94 Y N 1.952 122.286 120.300 0.056 0.000 2.256 94 Y HA -0.193 4.357 4.550 0.001 0.000 0.288 94 Y C 2.011 177.947 175.900 0.060 0.000 1.155 94 Y CA 1.518 59.650 58.100 0.053 0.000 1.203 94 Y CB 0.295 38.780 38.460 0.041 0.000 0.980 94 Y HN 0.009 nan 8.280 nan 0.000 0.530 95 K N -0.138 120.306 120.400 0.073 0.000 2.387 95 K HA 0.144 4.464 4.320 0.001 0.000 0.198 95 K C -0.081 176.533 176.600 0.023 0.000 1.022 95 K CA 0.245 56.541 56.287 0.015 0.000 1.128 95 K CB 0.061 32.611 32.500 0.083 0.000 0.853 95 K HN 0.348 nan 8.250 nan 0.000 0.523 96 N N 0.722 119.444 118.700 0.037 0.000 2.547 96 N HA 0.100 4.841 4.740 0.001 0.000 0.285 96 N C 0.338 175.900 175.510 0.087 0.000 1.600 96 N CA -0.001 53.091 53.050 0.071 0.000 0.872 96 N CB 0.809 39.344 38.487 0.079 0.000 1.412 96 N HN 0.013 nan 8.380 nan 0.000 0.489 97 K N 0.888 121.328 120.400 0.067 0.000 2.163 97 K HA -0.233 4.088 4.320 0.001 0.000 0.210 97 K C 1.584 178.320 176.600 0.227 0.000 1.048 97 K CA 1.528 57.874 56.287 0.100 0.000 0.928 97 K CB 0.137 32.674 32.500 0.061 0.000 0.716 97 K HN 0.359 nan 8.250 nan 0.000 0.459 98 E N 1.232 121.590 120.200 0.264 0.000 2.267 98 E HA -0.205 4.145 4.350 0.001 0.000 0.197 98 E C 1.742 178.373 176.600 0.053 0.000 0.998 98 E CA 1.142 57.716 56.400 0.291 0.000 0.830 98 E CB -0.582 29.326 29.700 0.346 0.000 0.751 98 E HN 0.477 nan 8.360 nan 0.000 0.491 99 I N 1.576 122.150 120.570 0.006 0.000 2.850 99 I HA -0.207 3.964 4.170 0.001 0.000 0.266 99 I C 2.329 178.288 176.117 -0.263 0.000 1.257 99 I CA 0.938 62.108 61.300 -0.217 0.000 1.465 99 I CB -0.680 37.257 38.000 -0.105 0.000 1.091 99 I HN 0.034 nan 8.210 nan 0.000 0.467 100 F N 0.920 120.757 119.950 -0.189 0.000 2.171 100 F HA -0.209 4.319 4.527 0.001 0.000 0.300 100 F C 2.099 177.773 175.800 -0.209 0.000 1.090 100 F CA 1.124 58.999 58.000 -0.208 0.000 1.293 100 F CB -0.889 37.964 39.000 -0.246 0.000 1.013 100 F HN -0.038 nan 8.300 nan 0.000 0.486 101 L N 1.207 121.482 121.223 -1.581 0.000 2.046 101 L HA -0.083 4.257 4.340 0.001 0.000 0.208 101 L C 2.812 179.372 176.870 -0.517 0.000 1.077 101 L CA 1.781 55.950 54.840 -1.119 0.000 0.747 101 L CB -0.937 40.550 42.059 -0.953 0.000 0.896 101 L HN 0.301 nan 8.230 nan 0.000 0.432 102 R N -0.753 119.386 120.500 -0.601 0.000 2.091 102 R HA -0.171 4.169 4.340 0.001 0.000 0.238 102 R C 2.001 178.124 176.300 -0.294 0.000 1.136 102 R CA 1.574 57.355 56.100 -0.532 0.000 0.959 102 R CB -0.107 29.594 30.300 -0.997 0.000 0.856 102 R HN 0.402 nan 8.270 nan 0.000 0.437 103 E N 0.693 120.734 120.200 -0.266 0.000 2.107 103 E HA -0.142 4.209 4.350 0.001 0.000 0.191 103 E C 2.118 178.654 176.600 -0.107 0.000 0.982 103 E CA 0.867 57.177 56.400 -0.149 0.000 0.809 103 E CB -0.149 29.485 29.700 -0.110 0.000 0.756 103 E HN 0.428 nan 8.360 nan 0.000 0.459 104 L N 0.302 121.453 121.223 -0.119 0.000 2.093 104 L HA -0.096 4.244 4.340 0.001 0.000 0.208 104 L C 2.522 179.357 176.870 -0.058 0.000 1.085 104 L CA 0.813 55.617 54.840 -0.061 0.000 0.755 104 L CB -0.387 41.649 42.059 -0.038 0.000 0.904 104 L HN 0.074 nan 8.230 nan 0.000 0.435 105 I N -0.857 119.665 120.570 -0.079 0.000 2.252 105 I HA -0.273 3.897 4.170 0.001 0.000 0.245 105 I C 2.848 178.946 176.117 -0.033 0.000 1.102 105 I CA 1.134 62.408 61.300 -0.044 0.000 1.385 105 I CB -0.163 37.819 38.000 -0.030 0.000 1.064 105 I HN 0.194 nan 8.210 nan 0.000 0.414 106 S N 0.974 116.645 115.700 -0.048 0.000 2.368 106 S HA -0.193 4.278 4.470 0.001 0.000 0.225 106 S C 1.882 176.461 174.600 -0.034 0.000 1.030 106 S CA 1.733 59.913 58.200 -0.032 0.000 0.999 106 S CB -0.264 62.906 63.200 -0.051 0.000 0.844 106 S HN 0.396 nan 8.310 nan 0.000 0.459 107 N N 1.765 120.436 118.700 -0.049 0.000 2.120 107 N HA 0.019 4.760 4.740 0.001 0.000 0.188 107 N C 1.899 177.367 175.510 -0.070 0.000 1.024 107 N CA 1.424 54.439 53.050 -0.058 0.000 0.852 107 N CB -0.934 37.520 38.487 -0.054 0.000 1.003 107 N HN 0.498 nan 8.380 nan 0.000 0.424 108 A N 0.104 122.884 122.820 -0.067 0.000 1.902 108 A HA -0.151 4.169 4.320 0.001 0.000 0.217 108 A C 2.448 179.952 177.584 -0.135 0.000 1.181 108 A CA 2.054 54.033 52.037 -0.097 0.000 0.623 108 A CB -1.027 17.926 19.000 -0.078 0.000 0.818 108 A HN 0.332 nan 8.150 nan 0.000 0.443 109 S N -0.287 115.377 115.700 -0.061 0.000 2.359 109 S HA -0.214 4.256 4.470 0.001 0.000 0.224 109 S C 1.711 176.313 174.600 0.003 0.000 1.035 109 S CA 1.851 60.064 58.200 0.022 0.000 1.018 109 S CB -0.554 62.722 63.200 0.127 0.000 0.876 109 S HN 0.573 nan 8.310 nan 0.000 0.448 110 D N 1.352 121.741 120.400 -0.018 0.000 2.104 110 D HA -0.028 4.613 4.640 0.001 0.000 0.194 110 D C 2.240 178.502 176.300 -0.064 0.000 0.994 110 D CA 1.421 55.408 54.000 -0.022 0.000 0.830 110 D CB -0.741 40.035 40.800 -0.040 0.000 0.959 110 D HN 0.496 nan 8.370 nan 0.000 0.452 111 A N 0.376 123.130 122.820 -0.109 0.000 1.933 111 A HA -0.112 4.209 4.320 0.001 0.000 0.218 111 A C 2.376 179.845 177.584 -0.192 0.000 1.175 111 A CA 0.889 52.847 52.037 -0.132 0.000 0.628 111 A CB -0.692 18.226 19.000 -0.137 0.000 0.814 111 A HN 0.214 nan 8.150 nan 0.000 0.444 112 L N -0.705 120.320 121.223 -0.330 0.000 2.109 112 L HA -0.144 4.197 4.340 0.001 0.000 0.207 112 L C 2.014 178.701 176.870 -0.305 0.000 1.086 112 L CA 1.214 55.693 54.840 -0.603 0.000 0.760 112 L CB -0.473 40.664 42.059 -1.536 0.000 0.910 112 L HN 0.302 nan 8.230 nan 0.000 0.437 113 D N 0.171 120.551 120.400 -0.033 0.000 2.117 113 D HA -0.158 4.482 4.640 0.001 0.000 0.198 113 D C 2.164 178.495 176.300 0.051 0.000 0.982 113 D CA 1.095 55.197 54.000 0.171 0.000 0.828 113 D CB 0.043 40.941 40.800 0.164 0.000 0.967 113 D HN 0.269 nan 8.370 nan 0.000 0.464 114 K N 0.209 120.604 120.400 -0.010 0.000 2.002 114 K HA -0.138 4.182 4.320 0.001 0.000 0.209 114 K C 2.142 178.725 176.600 -0.029 0.000 1.048 114 K CA 0.571 56.847 56.287 -0.018 0.000 0.930 114 K CB -0.166 32.316 32.500 -0.030 0.000 0.714 114 K HN 0.034 nan 8.250 nan 0.000 0.438 115 I N 1.574 122.107 120.570 -0.063 0.000 2.286 115 I HA -0.234 3.937 4.170 0.001 0.000 0.248 115 I C 2.351 178.448 176.117 -0.034 0.000 1.115 115 I CA 1.290 62.547 61.300 -0.072 0.000 1.392 115 I CB -0.220 37.712 38.000 -0.113 0.000 1.065 115 I HN 0.047 nan 8.210 nan 0.000 0.418 116 R N 0.054 120.553 120.500 -0.001 0.000 2.081 116 R HA -0.133 4.208 4.340 0.001 0.000 0.235 116 R C 2.223 178.542 176.300 0.032 0.000 1.131 116 R CA 1.645 57.773 56.100 0.047 0.000 0.960 116 R CB -0.298 30.090 30.300 0.146 0.000 0.856 116 R HN 0.388 nan 8.270 nan 0.000 0.436 117 L N 0.188 121.427 121.223 0.027 0.000 2.093 117 L HA -0.130 4.210 4.340 0.001 0.000 0.208 117 L C 2.392 179.265 176.870 0.004 0.000 1.085 117 L CA 1.074 55.924 54.840 0.016 0.000 0.755 117 L CB -0.347 41.721 42.059 0.014 0.000 0.904 117 L HN 0.256 nan 8.230 nan 0.000 0.435 118 I N 0.012 120.579 120.570 -0.005 0.000 2.361 118 I HA -0.269 3.901 4.170 0.001 0.000 0.251 118 I C 2.748 178.857 176.117 -0.013 0.000 1.133 118 I CA 1.472 62.765 61.300 -0.012 0.000 1.413 118 I CB -0.273 37.711 38.000 -0.026 0.000 1.073 118 I HN 0.348 nan 8.210 nan 0.000 0.424 119 S N 1.023 116.716 115.700 -0.012 0.000 2.447 119 S HA -0.081 4.389 4.470 0.001 0.000 0.233 119 S C 1.915 176.513 174.600 -0.003 0.000 1.006 119 S CA 0.700 58.894 58.200 -0.010 0.000 0.957 119 S CB -0.617 62.580 63.200 -0.006 0.000 0.773 119 S HN 0.448 nan 8.310 nan 0.000 0.507 120 L N 1.614 122.837 121.223 0.000 0.000 2.201 120 L HA -0.043 4.297 4.340 0.001 0.000 0.212 120 L C 3.024 179.894 176.870 -0.001 0.000 1.105 120 L CA 1.532 56.373 54.840 0.001 0.000 0.775 120 L CB -0.903 41.158 42.059 0.003 0.000 0.913 120 L HN 0.672 nan 8.230 nan 0.000 0.440 121 T N -4.810 109.743 114.554 -0.002 0.000 3.082 121 T HA -0.016 4.334 4.350 0.001 0.000 0.235 121 T C 0.843 175.541 174.700 -0.004 0.000 0.991 121 T CA -0.256 61.843 62.100 -0.002 0.000 1.220 121 T CB -0.176 68.691 68.868 -0.001 0.000 0.909 121 T HN -0.034 nan 8.240 nan 0.000 0.424 122 D N 2.294 122.689 120.400 -0.007 0.000 2.371 122 D HA 0.357 4.998 4.640 0.001 0.000 0.256 122 D C 1.234 177.528 176.300 -0.011 0.000 1.193 122 D CA 0.681 54.675 54.000 -0.009 0.000 0.881 122 D CB 1.431 42.222 40.800 -0.015 0.000 1.143 122 D HN 0.607 nan 8.370 nan 0.000 0.473 123 E N 3.277 123.472 120.200 -0.008 0.000 2.152 123 E HA -0.159 4.192 4.350 0.001 0.000 0.192 123 E C 1.338 177.932 176.600 -0.011 0.000 0.983 123 E CA 1.075 57.471 56.400 -0.008 0.000 0.818 123 E CB -0.746 28.951 29.700 -0.005 0.000 0.758 123 E HN 0.705 nan 8.360 nan 0.000 0.467 124 N N -0.224 118.468 118.700 -0.014 0.000 2.268 124 N HA 0.399 5.140 4.740 0.001 0.000 0.204 124 N C 1.659 177.153 175.510 -0.027 0.000 1.124 124 N CA 0.455 53.495 53.050 -0.017 0.000 0.838 124 N CB 0.808 39.287 38.487 -0.014 0.000 0.994 124 N HN 0.408 nan 8.380 nan 0.000 0.489 125 A N 0.959 123.761 122.820 -0.030 0.000 1.903 125 A HA -0.153 4.167 4.320 0.001 0.000 0.219 125 A C 1.714 179.265 177.584 -0.055 0.000 1.191 125 A CA 1.301 53.310 52.037 -0.046 0.000 0.638 125 A CB -0.575 18.401 19.000 -0.041 0.000 0.823 125 A HN 0.329 nan 8.150 nan 0.000 0.451 126 L N -1.006 120.193 121.223 -0.041 0.000 2.592 126 L HA 0.131 4.472 4.340 0.001 0.000 0.227 126 L C 2.653 179.500 176.870 -0.038 0.000 1.127 126 L CA 0.287 55.101 54.840 -0.043 0.000 0.884 126 L CB -0.481 41.560 42.059 -0.030 0.000 1.065 126 L HN 0.419 nan 8.230 nan 0.000 0.457 127 A N 1.260 124.060 122.820 -0.033 0.000 1.915 127 A HA -0.246 4.074 4.320 0.001 0.000 0.220 127 A C 2.345 179.912 177.584 -0.029 0.000 1.198 127 A CA 2.193 54.214 52.037 -0.026 0.000 0.647 127 A CB -1.151 17.835 19.000 -0.023 0.000 0.825 127 A HN 0.457 nan 8.150 nan 0.000 0.456 128 G N -2.070 106.708 108.800 -0.038 0.000 2.509 128 G HA2 0.006 3.967 3.960 0.001 0.000 0.218 128 G HA3 0.006 3.967 3.960 0.001 0.000 0.218 128 G C 0.570 175.446 174.900 -0.039 0.000 1.124 128 G CA 0.979 46.057 45.100 -0.037 0.000 0.776 128 G HN 0.550 nan 8.290 nan 0.000 0.547 129 N N -0.261 118.414 118.700 -0.042 0.000 3.570 129 N HA -0.014 4.726 4.740 0.001 0.000 0.193 129 N C 0.422 175.907 175.510 -0.042 0.000 1.465 129 N CA -0.354 52.670 53.050 -0.043 0.000 0.791 129 N CB 0.402 38.856 38.487 -0.055 0.000 1.677 129 N HN -0.055 nan 8.380 nan 0.000 0.678 130 E N -0.083 120.099 120.200 -0.029 0.000 2.492 130 E HA -0.126 4.224 4.350 0.001 0.000 0.204 130 E C 0.635 177.225 176.600 -0.017 0.000 1.073 130 E CA 0.916 57.303 56.400 -0.021 0.000 0.887 130 E CB 0.081 29.773 29.700 -0.012 0.000 0.813 130 E HN 0.767 nan 8.360 nan 0.000 0.562 131 E N 0.540 120.724 120.200 -0.027 0.000 2.248 131 E HA 0.540 4.890 4.350 0.001 0.000 0.272 131 E C -0.238 176.342 176.600 -0.033 0.000 1.008 131 E CA -0.480 55.908 56.400 -0.020 0.000 0.856 131 E CB 0.903 30.582 29.700 -0.034 0.000 1.120 131 E HN 0.068 nan 8.360 nan 0.000 0.397 132 L N 2.696 123.915 121.223 -0.006 0.000 2.433 132 L HA 0.501 4.842 4.340 0.001 0.000 0.256 132 L C -0.099 176.759 176.870 -0.020 0.000 1.063 132 L CA -0.534 54.279 54.840 -0.046 0.000 0.922 132 L CB 1.048 43.128 42.059 0.035 0.000 1.238 132 L HN 0.862 nan 8.230 nan 0.000 0.466 133 T N -1.387 113.123 114.554 -0.073 0.000 2.838 133 T HA 0.731 5.082 4.350 0.001 0.000 0.292 133 T C -0.657 173.988 174.700 -0.092 0.000 1.113 133 T CA -0.779 61.303 62.100 -0.030 0.000 1.008 133 T CB 2.525 71.438 68.868 0.076 0.000 1.259 133 T HN -0.080 nan 8.240 nan 0.000 0.520 134 V N 1.433 121.310 119.914 -0.063 0.000 2.407 134 V HA 0.547 4.667 4.120 0.001 0.000 0.291 134 V C -0.469 175.612 176.094 -0.023 0.000 1.018 134 V CA -0.767 61.499 62.300 -0.056 0.000 0.842 134 V CB 1.354 33.154 31.823 -0.039 0.000 0.996 134 V HN 0.844 nan 8.190 nan 0.000 0.426 135 K N 5.554 125.929 120.400 -0.041 0.000 2.323 135 K HA 0.712 5.032 4.320 0.001 0.000 0.259 135 K C -1.194 175.527 176.600 0.200 0.000 0.947 135 K CA -0.489 55.774 56.287 -0.040 0.000 0.819 135 K CB 2.459 34.638 32.500 -0.535 0.000 1.109 135 K HN 0.532 nan 8.250 nan 0.000 0.429 136 I N 3.611 124.416 120.570 0.391 0.000 2.474 136 I HA 0.341 4.511 4.170 0.001 0.000 0.294 136 I C -0.576 175.839 176.117 0.498 0.000 1.005 136 I CA -0.799 60.727 61.300 0.376 0.000 1.113 136 I CB 1.715 39.881 38.000 0.275 0.000 1.289 136 I HN 0.530 nan 8.210 nan 0.000 0.436 137 K N 4.669 125.311 120.400 0.403 0.000 2.501 137 K HA 0.658 4.979 4.320 0.001 0.000 0.252 137 K C -1.704 175.083 176.600 0.311 0.000 0.934 137 K CA -0.667 55.840 56.287 0.367 0.000 0.797 137 K CB 1.745 34.385 32.500 0.234 0.000 1.270 137 K HN 0.452 nan 8.250 nan 0.000 0.431 138 C N 1.931 121.403 119.300 0.287 0.000 2.330 138 C HA 0.376 4.837 4.460 0.001 0.000 0.344 138 C C -0.278 174.826 174.990 0.190 0.000 1.273 138 C CA -0.399 58.751 59.018 0.220 0.000 1.879 138 C CB 0.179 28.051 27.740 0.220 0.000 2.376 138 C HN 0.882 nan 8.230 nan 0.000 0.534 139 D N 2.040 122.518 120.400 0.130 0.000 2.634 139 D HA 0.089 4.730 4.640 0.001 0.000 0.318 139 D C 1.153 177.496 176.300 0.072 0.000 1.226 139 D CA -0.188 53.870 54.000 0.096 0.000 0.899 139 D CB 0.162 41.027 40.800 0.109 0.000 1.025 139 D HN 0.617 nan 8.370 nan 0.000 0.501 140 K N 0.839 121.294 120.400 0.092 0.000 2.107 140 K HA -0.273 4.047 4.320 0.001 0.000 0.211 140 K C 1.423 178.057 176.600 0.057 0.000 1.049 140 K CA 1.552 57.886 56.287 0.079 0.000 0.927 140 K CB 0.271 32.828 32.500 0.095 0.000 0.714 140 K HN 0.041 nan 8.250 nan 0.000 0.452 141 E N 0.238 120.470 120.200 0.053 0.000 2.204 141 E HA -0.146 4.204 4.350 0.001 0.000 0.195 141 E C 1.624 178.242 176.600 0.030 0.000 0.990 141 E CA 2.045 58.468 56.400 0.038 0.000 0.821 141 E CB 0.067 29.784 29.700 0.030 0.000 0.750 141 E HN 0.401 nan 8.360 nan 0.000 0.477 142 K N 0.148 120.567 120.400 0.031 0.000 2.374 142 K HA 0.236 4.556 4.320 0.001 0.000 0.202 142 K C 0.753 177.363 176.600 0.017 0.000 1.040 142 K CA 0.578 56.881 56.287 0.026 0.000 1.085 142 K CB -0.574 31.948 32.500 0.036 0.000 0.873 142 K HN 0.266 nan 8.250 nan 0.000 0.539 143 N N -0.192 118.520 118.700 0.020 0.000 2.735 143 N HA -0.142 4.599 4.740 0.001 0.000 0.248 143 N C -0.727 174.772 175.510 -0.018 0.000 1.083 143 N CA 0.797 53.855 53.050 0.013 0.000 0.703 143 N CB -2.011 36.485 38.487 0.015 0.000 1.005 143 N HN 0.533 nan 8.380 nan 0.000 0.550 144 L N -0.247 120.947 121.223 -0.048 0.000 2.381 144 L HA 0.678 5.018 4.340 0.001 0.000 0.268 144 L C -0.386 176.356 176.870 -0.215 0.000 0.997 144 L CA -1.222 53.515 54.840 -0.171 0.000 0.818 144 L CB 1.679 43.576 42.059 -0.271 0.000 1.310 144 L HN 0.058 nan 8.230 nan 0.000 0.416 145 L N 2.528 123.604 121.223 -0.246 0.000 2.341 145 L HA 0.550 4.891 4.340 0.001 0.000 0.278 145 L C -0.943 175.802 176.870 -0.208 0.000 1.005 145 L CA 0.010 54.785 54.840 -0.108 0.000 0.818 145 L CB 1.213 43.302 42.059 0.050 0.000 1.259 145 L HN 0.430 nan 8.230 nan 0.000 0.418 146 H N 4.613 123.751 119.070 0.113 0.000 2.529 146 H HA 0.576 5.132 4.556 0.001 0.000 0.348 146 H C -1.168 174.230 175.328 0.117 0.000 1.079 146 H CA -0.674 55.434 56.048 0.099 0.000 1.198 146 H CB 2.266 32.077 29.762 0.083 0.000 1.521 146 H HN 0.370 nan 8.280 nan 0.000 0.514 147 V N 3.938 123.979 119.914 0.212 0.000 2.325 147 V HA 0.180 4.300 4.120 0.001 0.000 0.280 147 V C 0.054 176.206 176.094 0.097 0.000 1.016 147 V CA -0.460 61.925 62.300 0.141 0.000 0.818 147 V CB 1.440 33.320 31.823 0.096 0.000 1.019 147 V HN 0.773 nan 8.190 nan 0.000 0.434 148 T N 4.101 118.700 114.554 0.076 0.000 2.797 148 T HA 0.621 4.971 4.350 0.001 0.000 0.279 148 T C -0.637 174.044 174.700 -0.032 0.000 0.991 148 T CA -0.532 61.579 62.100 0.019 0.000 0.979 148 T CB 1.515 70.388 68.868 0.009 0.000 0.943 148 T HN 0.906 nan 8.240 nan 0.000 0.444 149 D N -0.165 120.199 120.400 -0.060 0.000 2.527 149 D HA 0.428 5.068 4.640 0.001 0.000 0.233 149 D C 0.310 176.540 176.300 -0.117 0.000 1.063 149 D CA -0.844 53.093 54.000 -0.105 0.000 0.880 149 D CB 1.046 41.769 40.800 -0.128 0.000 1.457 149 D HN 0.394 nan 8.370 nan 0.000 0.475 150 T N -1.232 113.235 114.554 -0.145 0.000 3.240 150 T HA 0.507 4.857 4.350 0.001 0.000 0.248 150 T C 0.912 175.513 174.700 -0.165 0.000 0.929 150 T CA -0.521 61.499 62.100 -0.133 0.000 0.939 150 T CB -0.390 68.407 68.868 -0.118 0.000 1.114 150 T HN 0.523 nan 8.240 nan 0.000 0.558 151 G N 0.489 109.181 108.800 -0.179 0.000 2.489 151 G HA2 0.309 4.269 3.960 0.001 0.000 0.271 151 G HA3 0.309 4.269 3.960 0.001 0.000 0.271 151 G C 1.111 175.922 174.900 -0.149 0.000 1.427 151 G CA -0.144 44.839 45.100 -0.195 0.000 1.057 151 G HN 0.236 nan 8.290 nan 0.000 0.532 152 V N 0.073 119.907 119.914 -0.133 0.000 2.594 152 V HA 0.278 4.398 4.120 0.001 0.000 0.253 152 V C 1.588 177.621 176.094 -0.102 0.000 1.069 152 V CA 2.546 64.767 62.300 -0.131 0.000 1.082 152 V CB -1.226 30.553 31.823 -0.073 0.000 0.680 152 V HN 2.067 nan 8.190 nan 0.000 0.469 153 G N -0.253 108.520 108.800 -0.045 0.000 2.782 153 G HA2 -0.222 3.738 3.960 0.001 0.000 0.228 153 G HA3 -0.222 3.738 3.960 0.001 0.000 0.228 153 G C -0.616 174.347 174.900 0.105 0.000 1.372 153 G CA 0.112 45.218 45.100 0.011 0.000 0.862 153 G HN 0.533 nan 8.290 nan 0.000 0.547 154 M N 0.924 120.560 119.600 0.061 0.000 2.386 154 M HA 0.460 4.940 4.480 0.001 0.000 0.293 154 M C 0.723 176.987 176.300 -0.061 0.000 1.120 154 M CA -0.372 54.905 55.300 -0.039 0.000 0.909 154 M CB 2.597 35.113 32.600 -0.140 0.000 1.661 154 M HN 1.107 nan 8.290 nan 0.000 0.452 155 T N -1.587 112.843 114.554 -0.207 0.000 2.754 155 T HA 0.302 4.652 4.350 0.001 0.000 0.286 155 T C 1.030 175.586 174.700 -0.240 0.000 0.997 155 T CA -0.484 61.491 62.100 -0.208 0.000 0.982 155 T CB 1.235 69.928 68.868 -0.292 0.000 1.027 155 T HN 0.853 nan 8.240 nan 0.000 0.529 156 R N 0.520 120.792 120.500 -0.380 0.000 2.096 156 R HA -0.144 4.196 4.340 0.001 0.000 0.240 156 R C 2.742 178.905 176.300 -0.229 0.000 1.139 156 R CA 2.251 58.075 56.100 -0.461 0.000 0.952 156 R CB -1.196 28.676 30.300 -0.713 0.000 0.854 156 R HN 0.919 nan 8.270 nan 0.000 0.436 157 E N 1.224 121.310 120.200 -0.190 0.000 2.110 157 E HA -0.218 4.132 4.350 0.001 0.000 0.193 157 E C 1.717 178.225 176.600 -0.154 0.000 0.988 157 E CA 1.640 57.959 56.400 -0.136 0.000 0.804 157 E CB -0.555 29.080 29.700 -0.109 0.000 0.745 157 E HN 0.746 nan 8.360 nan 0.000 0.458 158 E N -0.215 119.874 120.200 -0.186 0.000 2.150 158 E HA -0.001 4.349 4.350 0.001 0.000 0.193 158 E C 2.307 178.763 176.600 -0.239 0.000 0.985 158 E CA 0.744 57.026 56.400 -0.197 0.000 0.814 158 E CB -0.124 29.450 29.700 -0.210 0.000 0.752 158 E HN 0.488 nan 8.360 nan 0.000 0.466 159 L N 0.452 121.533 121.223 -0.237 0.000 2.027 159 L HA -0.179 4.162 4.340 0.001 0.000 0.206 159 L C 2.461 179.143 176.870 -0.314 0.000 1.074 159 L CA 0.851 55.510 54.840 -0.302 0.000 0.745 159 L CB -0.349 41.629 42.059 -0.135 0.000 0.898 159 L HN 0.052 nan 8.230 nan 0.000 0.433 160 V N 0.258 120.061 119.914 -0.186 0.000 2.295 160 V HA -0.299 3.822 4.120 0.001 0.000 0.246 160 V C 3.004 178.994 176.094 -0.174 0.000 1.049 160 V CA 2.454 64.637 62.300 -0.196 0.000 1.024 160 V CB -0.987 30.653 31.823 -0.306 0.000 0.648 160 V HN 0.543 nan 8.190 nan 0.000 0.447 161 K N 0.177 120.485 120.400 -0.153 0.000 2.044 161 K HA -0.126 4.194 4.320 0.001 0.000 0.204 161 K C 1.821 178.353 176.600 -0.113 0.000 1.049 161 K CA 1.601 57.829 56.287 -0.099 0.000 0.945 161 K CB -0.952 31.500 32.500 -0.080 0.000 0.724 161 K HN 0.558 nan 8.250 nan 0.000 0.440 162 N N 0.457 119.046 118.700 -0.186 0.000 2.244 162 N HA 0.017 4.757 4.740 0.001 0.000 0.183 162 N C 1.640 176.998 175.510 -0.252 0.000 1.016 162 N CA 1.232 54.160 53.050 -0.203 0.000 0.866 162 N CB 0.017 38.350 38.487 -0.256 0.000 0.980 162 N HN 0.419 nan 8.380 nan 0.000 0.430 163 L N -1.316 119.659 121.223 -0.414 0.000 2.354 163 L HA 0.235 4.576 4.340 0.001 0.000 0.212 163 L C 1.933 178.789 176.870 -0.023 0.000 1.091 163 L CA 0.591 55.137 54.840 -0.491 0.000 0.828 163 L CB -0.095 41.188 42.059 -1.293 0.000 0.973 163 L HN 0.143 nan 8.230 nan 0.000 0.461 164 G N -0.658 108.069 108.800 -0.121 0.000 2.986 164 G HA2 0.086 4.047 3.960 0.001 0.000 0.213 164 G HA3 0.086 4.047 3.960 0.001 0.000 0.213 164 G C 0.579 175.648 174.900 0.281 0.000 1.156 164 G CA 0.779 45.951 45.100 0.119 0.000 0.763 164 G HN 0.343 nan 8.290 nan 0.000 0.547 165 T N -3.105 111.547 114.554 0.165 0.000 2.812 165 T HA 0.508 4.859 4.350 0.001 0.000 0.294 165 T C 0.121 174.884 174.700 0.105 0.000 1.159 165 T CA -0.656 61.529 62.100 0.141 0.000 1.008 165 T CB 1.595 70.519 68.868 0.095 0.000 1.289 165 T HN -0.211 nan 8.240 nan 0.000 0.514 166 I N 1.109 121.730 120.570 0.086 0.000 3.861 166 I HA 0.256 4.427 4.170 0.001 0.000 0.329 166 I C 2.510 178.661 176.117 0.057 0.000 1.321 166 I CA 0.191 61.534 61.300 0.072 0.000 1.126 166 I CB -1.162 36.878 38.000 0.067 0.000 1.018 166 I HN 0.897 nan 8.210 nan 0.000 0.407 167 A N 1.251 124.098 122.820 0.044 0.000 1.958 167 A HA -0.237 4.083 4.320 0.001 0.000 0.221 167 A C 1.625 179.225 177.584 0.027 0.000 1.178 167 A CA 1.037 53.092 52.037 0.031 0.000 0.642 167 A CB -0.449 18.561 19.000 0.017 0.000 0.816 167 A HN 0.451 nan 8.150 nan 0.000 0.453 168 K N 1.154 121.567 120.400 0.021 0.000 2.405 168 K HA 0.022 4.343 4.320 0.001 0.000 0.273 168 K C 1.215 177.844 176.600 0.049 0.000 1.116 168 K CA 0.680 56.979 56.287 0.021 0.000 1.155 168 K CB 0.070 32.576 32.500 0.010 0.000 0.858 168 K HN 0.339 nan 8.250 nan 0.000 0.477 169 S N 3.620 119.346 115.700 0.043 0.000 2.225 169 S HA -0.283 4.188 4.470 0.001 0.000 0.410 169 S C 1.463 176.121 174.600 0.096 0.000 1.068 169 S CA 2.295 60.530 58.200 0.059 0.000 2.275 169 S CB -0.804 62.425 63.200 0.048 0.000 1.740 169 S HN 0.945 nan 8.310 nan 0.000 0.508 170 G N -0.878 108.007 108.800 0.141 0.000 3.124 170 G HA2 0.205 4.166 3.960 0.001 0.000 0.212 170 G HA3 0.205 4.166 3.960 0.001 0.000 0.212 170 G C 1.053 176.130 174.900 0.295 0.000 1.181 170 G CA 0.833 46.081 45.100 0.246 0.000 0.803 170 G HN 0.623 nan 8.290 nan 0.000 0.529 171 T N 0.167 114.835 114.554 0.189 0.000 2.821 171 T HA -0.149 4.201 4.350 0.001 0.000 0.267 171 T C 2.638 177.416 174.700 0.129 0.000 1.046 171 T CA 1.470 63.668 62.100 0.164 0.000 1.139 171 T CB -0.093 68.841 68.868 0.109 0.000 0.871 171 T HN 0.368 nan 8.240 nan 0.000 0.454 172 S N 0.742 116.496 115.700 0.090 0.000 2.382 172 S HA -0.150 4.321 4.470 0.001 0.000 0.228 172 S C 2.095 176.694 174.600 -0.003 0.000 1.027 172 S CA 1.396 59.624 58.200 0.046 0.000 0.991 172 S CB -0.283 62.941 63.200 0.040 0.000 0.823 172 S HN 0.587 nan 8.310 nan 0.000 0.469 173 E N -0.611 119.595 120.200 0.011 0.000 2.077 173 E HA -0.172 4.178 4.350 0.001 0.000 0.193 173 E C 1.822 178.219 176.600 -0.338 0.000 0.989 173 E CA 1.352 57.717 56.400 -0.059 0.000 0.800 173 E CB -0.308 29.474 29.700 0.136 0.000 0.746 173 E HN 0.702 nan 8.360 nan 0.000 0.452 174 F N 1.139 120.668 119.950 -0.701 0.000 2.134 174 F HA -0.163 4.365 4.527 0.001 0.000 0.299 174 F C 2.021 177.582 175.800 -0.398 0.000 1.097 174 F CA 1.111 58.559 58.000 -0.920 0.000 1.264 174 F CB -0.235 38.299 39.000 -0.777 0.000 1.001 174 F HN 0.007 nan 8.300 nan 0.000 0.479 175 L N 0.411 121.519 121.223 -0.191 0.000 2.079 175 L HA -0.275 4.066 4.340 0.001 0.000 0.210 175 L C 2.178 178.877 176.870 -0.285 0.000 1.081 175 L CA 1.417 56.134 54.840 -0.205 0.000 0.752 175 L CB -0.593 41.450 42.059 -0.027 0.000 0.896 175 L HN 0.259 nan 8.230 nan 0.000 0.433 176 N N -0.152 118.404 118.700 -0.241 0.000 2.109 176 N HA -0.154 4.587 4.740 0.001 0.000 0.188 176 N C 1.726 177.094 175.510 -0.237 0.000 1.034 176 N CA 1.160 54.096 53.050 -0.190 0.000 0.846 176 N CB -0.077 38.338 38.487 -0.120 0.000 1.010 176 N HN 0.335 nan 8.380 nan 0.000 0.425 177 K N 0.634 120.851 120.400 -0.305 0.000 2.026 177 K HA -0.089 4.232 4.320 0.001 0.000 0.208 177 K C 1.990 178.389 176.600 -0.336 0.000 1.048 177 K CA 1.058 57.181 56.287 -0.273 0.000 0.929 177 K CB -0.184 32.158 32.500 -0.262 0.000 0.713 177 K HN 0.038 nan 8.250 nan 0.000 0.439 178 M N 1.147 120.388 119.600 -0.598 0.000 2.279 178 M HA -0.123 4.357 4.480 0.001 0.000 0.264 178 M C 1.650 177.746 176.300 -0.340 0.000 1.062 178 M CA 1.790 56.722 55.300 -0.613 0.000 1.099 178 M CB -0.373 31.465 32.600 -1.270 0.000 1.394 178 M HN -0.012 nan 8.290 nan 0.000 0.426 179 T N 0.204 114.584 114.554 -0.291 0.000 2.851 179 T HA -0.043 4.307 4.350 0.001 0.000 0.262 179 T C 1.630 176.254 174.700 -0.127 0.000 1.043 179 T CA 1.528 63.523 62.100 -0.175 0.000 1.140 179 T CB -0.124 68.657 68.868 -0.146 0.000 0.872 179 T HN 0.499 nan 8.240 nan 0.000 0.446 180 E N 1.286 121.410 120.200 -0.127 0.000 2.015 180 E HA -0.058 4.292 4.350 0.001 0.000 0.191 180 E C 2.661 179.216 176.600 -0.075 0.000 0.991 180 E CA 0.947 57.295 56.400 -0.086 0.000 0.802 180 E CB -0.297 29.357 29.700 -0.077 0.000 0.759 180 E HN 0.407 nan 8.360 nan 0.000 0.447 181 A N 1.512 124.279 122.820 -0.088 0.000 1.881 181 A HA -0.378 3.943 4.320 0.001 0.000 0.219 181 A C 2.143 179.696 177.584 -0.050 0.000 1.215 181 A CA 2.334 54.334 52.037 -0.062 0.000 0.648 181 A CB -0.950 18.007 19.000 -0.071 0.000 0.832 181 A HN 0.281 nan 8.150 nan 0.000 0.455 182 Q N -0.871 118.890 119.800 -0.066 0.000 2.234 182 Q HA -0.236 4.104 4.340 0.001 0.000 0.206 182 Q C 2.073 178.051 176.000 -0.036 0.000 0.980 182 Q CA 1.889 57.665 55.803 -0.046 0.000 0.869 182 Q CB -0.106 28.598 28.738 -0.057 0.000 0.912 182 Q HN 0.871 nan 8.270 nan 0.000 0.436 183 E N -0.175 119.999 120.200 -0.043 0.000 2.051 183 E HA -0.153 4.198 4.350 0.001 0.000 0.189 183 E C 0.403 176.989 176.600 -0.024 0.000 0.979 183 E CA 1.113 57.493 56.400 -0.034 0.000 0.803 183 E CB 0.151 29.828 29.700 -0.039 0.000 0.761 183 E HN 0.334 nan 8.360 nan 0.000 0.451 184 D N -0.117 120.269 120.400 -0.024 0.000 2.370 184 D HA 0.102 4.742 4.640 0.001 0.000 0.230 184 D C 0.603 176.897 176.300 -0.009 0.000 1.143 184 D CA 0.695 54.686 54.000 -0.015 0.000 0.834 184 D CB 0.437 41.228 40.800 -0.016 0.000 0.944 184 D HN 0.431 nan 8.370 nan 0.000 0.504 185 G N 1.539 110.334 108.800 -0.008 0.000 2.203 185 G HA2 -0.340 3.620 3.960 0.001 0.000 0.263 185 G HA3 -0.340 3.620 3.960 0.001 0.000 0.263 185 G C 0.320 175.222 174.900 0.004 0.000 1.012 185 G CA 0.271 45.370 45.100 -0.000 0.000 0.749 185 G HN 0.371 nan 8.290 nan 0.000 0.512 186 Q N -0.101 119.699 119.800 -0.000 0.000 2.260 186 Q HA 0.549 4.889 4.340 0.001 0.000 0.242 186 Q C 0.696 176.704 176.000 0.013 0.000 0.932 186 Q CA -0.128 55.679 55.803 0.006 0.000 0.891 186 Q CB 1.209 29.948 28.738 0.001 0.000 1.222 186 Q HN 0.215 nan 8.270 nan 0.000 0.453 187 S N 0.051 115.766 115.700 0.024 0.000 2.549 187 S HA 0.032 4.503 4.470 0.001 0.000 0.286 187 S C 0.721 175.347 174.600 0.042 0.000 1.314 187 S CA 0.228 58.450 58.200 0.036 0.000 1.062 187 S CB 0.249 63.475 63.200 0.044 0.000 0.865 187 S HN 0.758 nan 8.310 nan 0.000 0.498 188 T N 0.641 115.226 114.554 0.052 0.000 3.003 188 T HA 0.117 4.468 4.350 0.001 0.000 0.261 188 T C 1.825 176.597 174.700 0.122 0.000 1.003 188 T CA 0.432 62.573 62.100 0.068 0.000 0.917 188 T CB -0.108 68.784 68.868 0.040 0.000 1.084 188 T HN 0.470 nan 8.240 nan 0.000 0.522 189 S N 2.010 117.770 115.700 0.100 0.000 2.370 189 S HA -0.195 4.275 4.470 0.001 0.000 0.226 189 S C 1.806 176.472 174.600 0.110 0.000 1.033 189 S CA 1.889 60.148 58.200 0.098 0.000 1.011 189 S CB -0.339 62.905 63.200 0.072 0.000 0.852 189 S HN 0.627 nan 8.310 nan 0.000 0.457 190 E N 1.265 121.530 120.200 0.110 0.000 2.107 190 E HA 0.062 4.413 4.350 0.001 0.000 0.191 190 E C 2.082 178.794 176.600 0.187 0.000 0.982 190 E CA 0.758 57.227 56.400 0.115 0.000 0.809 190 E CB -0.417 29.339 29.700 0.094 0.000 0.756 190 E HN 0.438 nan 8.360 nan 0.000 0.459 191 L N 0.498 121.868 121.223 0.246 0.000 1.990 191 L HA -0.245 4.096 4.340 0.001 0.000 0.213 191 L C 2.329 179.541 176.870 0.569 0.000 1.072 191 L CA 1.336 56.434 54.840 0.429 0.000 0.755 191 L CB -0.435 41.810 42.059 0.310 0.000 0.889 191 L HN 0.197 nan 8.230 nan 0.000 0.432 192 I N -0.397 120.458 120.570 0.476 0.000 2.113 192 I HA -0.315 3.856 4.170 0.001 0.000 0.242 192 I C 2.557 178.732 176.117 0.097 0.000 1.064 192 I CA 1.788 63.226 61.300 0.230 0.000 1.320 192 I CB -0.906 37.196 38.000 0.171 0.000 1.028 192 I HN 0.348 nan 8.210 nan 0.000 0.406 193 G N -0.595 108.264 108.800 0.099 0.000 2.422 193 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 193 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 193 G C 1.551 176.477 174.900 0.044 0.000 1.146 193 G CA 0.373 45.496 45.100 0.038 0.000 0.769 193 G HN 0.413 nan 8.290 nan 0.000 0.547 194 Q N -0.697 119.168 119.800 0.107 0.000 2.061 194 Q HA -0.053 4.288 4.340 0.001 0.000 0.204 194 Q C 1.820 177.749 176.000 -0.119 0.000 0.984 194 Q CA 1.245 57.057 55.803 0.015 0.000 0.846 194 Q CB -0.190 28.603 28.738 0.092 0.000 0.902 194 Q HN 0.605 nan 8.270 nan 0.000 0.421 195 F N -0.827 119.139 119.950 0.027 0.000 2.732 195 F HA 0.224 4.752 4.527 0.000 0.000 0.303 195 F C 1.282 177.015 175.800 -0.112 0.000 1.110 195 F CA 0.300 58.287 58.000 -0.021 0.000 1.355 195 F CB 0.499 39.521 39.000 0.036 0.000 1.081 195 F HN 0.126 nan 8.300 nan 0.000 0.565 196 G N 1.102 109.906 108.800 0.007 0.000 2.321 196 G HA2 -0.307 3.654 3.960 0.001 0.000 0.287 196 G HA3 -0.307 3.654 3.960 0.001 0.000 0.287 196 G C 0.672 175.531 174.900 -0.069 0.000 1.018 196 G CA 0.649 45.725 45.100 -0.040 0.000 0.855 196 G HN 0.551 nan 8.290 nan 0.000 0.507 197 V N -2.607 117.219 119.914 -0.146 0.000 3.249 197 V HA 0.637 4.758 4.120 0.001 0.000 0.338 197 V C 1.867 177.941 176.094 -0.034 0.000 1.363 197 V CA 0.977 63.197 62.300 -0.133 0.000 1.205 197 V CB 0.204 31.781 31.823 -0.410 0.000 1.164 197 V HN 0.653 nan 8.190 nan 0.000 0.458 198 G N 0.052 108.827 108.800 -0.042 0.000 2.679 198 G HA2 -0.180 3.781 3.960 0.001 0.000 0.212 198 G HA3 -0.180 3.781 3.960 0.001 0.000 0.212 198 G C 1.060 175.942 174.900 -0.029 0.000 1.137 198 G CA 0.665 45.756 45.100 -0.015 0.000 0.787 198 G HN 0.608 nan 8.290 nan 0.000 0.534 199 F N 1.231 121.044 119.950 -0.229 0.000 2.120 199 F HA -0.189 4.338 4.527 0.001 0.000 0.300 199 F C 2.138 177.713 175.800 -0.375 0.000 1.095 199 F CA 1.291 59.064 58.000 -0.378 0.000 1.249 199 F CB -0.158 38.469 39.000 -0.621 0.000 0.995 199 F HN 0.243 nan 8.300 nan 0.000 0.480 200 Y N 0.466 120.711 120.300 -0.093 0.000 2.574 200 Y HA -0.109 4.441 4.550 0.001 0.000 0.294 200 Y C 2.771 178.620 175.900 -0.084 0.000 1.142 200 Y CA 0.879 58.931 58.100 -0.080 0.000 1.314 200 Y CB -1.277 37.275 38.460 0.153 0.000 0.991 200 Y HN 0.227 nan 8.280 nan 0.000 0.555 201 S N -0.384 115.315 115.700 -0.003 0.000 2.507 201 S HA -0.106 4.364 4.470 0.001 0.000 0.235 201 S C 2.164 176.710 174.600 -0.091 0.000 0.988 201 S CA 0.497 58.711 58.200 0.025 0.000 0.944 201 S CB -0.501 62.730 63.200 0.052 0.000 0.762 201 S HN 0.382 nan 8.310 nan 0.000 0.526 202 A N 1.185 123.815 122.820 -0.317 0.000 1.978 202 A HA 0.094 4.414 4.320 0.001 0.000 0.220 202 A C 1.604 178.900 177.584 -0.479 0.000 1.170 202 A CA 1.061 52.798 52.037 -0.500 0.000 0.636 202 A CB -1.033 17.512 19.000 -0.758 0.000 0.810 202 A HN 0.560 nan 8.150 nan 0.000 0.448 203 F N -0.142 119.692 119.950 -0.193 0.000 2.641 203 F HA 0.029 4.556 4.527 0.001 0.000 0.298 203 F C 1.770 177.513 175.800 -0.096 0.000 1.146 203 F CA 0.349 58.282 58.000 -0.112 0.000 1.464 203 F CB -0.440 38.539 39.000 -0.035 0.000 1.101 203 F HN 0.133 nan 8.300 nan 0.000 0.585 204 L N -0.556 120.675 121.223 0.014 0.000 2.109 204 L HA -0.113 4.227 4.340 0.001 0.000 0.207 204 L C 2.026 178.833 176.870 -0.105 0.000 1.086 204 L CA 1.060 55.898 54.840 -0.004 0.000 0.760 204 L CB -0.312 41.737 42.059 -0.017 0.000 0.910 204 L HN 0.152 nan 8.230 nan 0.000 0.437 205 V N -5.011 114.725 119.914 -0.296 0.000 3.477 205 V HA 0.523 4.644 4.120 0.001 0.000 0.297 205 V C 0.485 176.415 176.094 -0.274 0.000 1.433 205 V CA -0.068 62.021 62.300 -0.351 0.000 1.052 205 V CB -0.001 31.355 31.823 -0.778 0.000 0.895 205 V HN 0.115 nan 8.190 nan 0.000 0.438 206 A N -0.166 122.524 122.820 -0.216 0.000 2.386 206 A HA 0.706 5.027 4.320 0.001 0.000 0.311 206 A C 0.181 177.795 177.584 0.050 0.000 1.068 206 A CA -0.229 51.730 52.037 -0.132 0.000 0.743 206 A CB 1.476 20.326 19.000 -0.250 0.000 1.258 206 A HN 0.118 nan 8.150 nan 0.000 0.429 207 D N 0.170 120.607 120.400 0.062 0.000 2.305 207 D HA 0.087 4.727 4.640 0.001 0.000 0.206 207 D C 0.156 176.568 176.300 0.187 0.000 0.974 207 D CA 1.284 55.358 54.000 0.124 0.000 0.871 207 D CB 0.453 41.297 40.800 0.072 0.000 0.947 207 D HN 0.519 nan 8.370 nan 0.000 0.516 208 K N 0.182 120.662 120.400 0.134 0.000 2.513 208 K HA 0.400 4.721 4.320 0.001 0.000 0.251 208 K C -1.698 174.944 176.600 0.070 0.000 0.939 208 K CA -0.493 55.890 56.287 0.160 0.000 0.793 208 K CB 2.545 35.108 32.500 0.106 0.000 1.241 208 K HN -0.346 nan 8.250 nan 0.000 0.431 209 V N 5.563 125.545 119.914 0.113 0.000 2.448 209 V HA 0.545 4.666 4.120 0.001 0.000 0.295 209 V C -0.486 175.783 176.094 0.292 0.000 1.025 209 V CA -0.697 61.642 62.300 0.064 0.000 0.859 209 V CB 1.433 33.170 31.823 -0.144 0.000 0.988 209 V HN 0.667 nan 8.190 nan 0.000 0.431 210 I N 4.776 125.497 120.570 0.251 0.000 2.436 210 I HA 0.515 4.685 4.170 0.001 0.000 0.289 210 I C -0.837 175.471 176.117 0.318 0.000 1.010 210 I CA -0.878 60.606 61.300 0.308 0.000 1.098 210 I CB 2.244 40.360 38.000 0.194 0.000 1.266 210 I HN 0.256 nan 8.210 nan 0.000 0.434 211 V N 4.881 125.034 119.914 0.399 0.000 2.350 211 V HA 0.338 4.459 4.120 0.001 0.000 0.285 211 V C 0.014 176.217 176.094 0.182 0.000 1.014 211 V CA -0.380 62.052 62.300 0.220 0.000 0.831 211 V CB 1.558 33.399 31.823 0.031 0.000 1.000 211 V HN 0.731 nan 8.190 nan 0.000 0.433 212 T N 3.687 118.316 114.554 0.125 0.000 2.767 212 T HA 0.572 4.922 4.350 0.001 0.000 0.284 212 T C -0.141 174.595 174.700 0.060 0.000 0.973 212 T CA -0.275 61.886 62.100 0.102 0.000 0.996 212 T CB 1.406 70.322 68.868 0.081 0.000 0.927 212 T HN 0.627 nan 8.240 nan 0.000 0.456 213 S N 1.976 117.716 115.700 0.068 0.000 2.540 213 S HA 0.673 5.144 4.470 0.001 0.000 0.275 213 S C -1.560 173.083 174.600 0.072 0.000 1.123 213 S CA -0.861 57.364 58.200 0.041 0.000 0.907 213 S CB 1.299 64.500 63.200 0.002 0.000 1.081 213 S HN 0.581 nan 8.310 nan 0.000 0.476 214 K N 2.862 123.293 120.400 0.051 0.000 2.545 214 K HA 0.408 4.729 4.320 0.001 0.000 0.252 214 K C -1.537 175.101 176.600 0.064 0.000 0.948 214 K CA -0.537 55.789 56.287 0.066 0.000 0.827 214 K CB 0.739 33.256 32.500 0.028 0.000 1.128 214 K HN 0.751 nan 8.250 nan 0.000 0.429 215 H N 3.927 122.994 119.070 -0.004 0.000 2.469 215 H HA 0.317 4.873 4.556 0.001 0.000 0.342 215 H C 0.093 175.414 175.328 -0.011 0.000 1.115 215 H CA -0.329 55.706 56.048 -0.022 0.000 1.204 215 H CB 1.485 31.226 29.762 -0.035 0.000 1.492 215 H HN 0.673 nan 8.280 nan 0.000 0.499 216 N N 2.927 121.446 118.700 -0.300 0.000 2.247 216 N HA -0.189 4.551 4.740 0.001 0.000 0.189 216 N C 0.475 176.036 175.510 0.085 0.000 1.009 216 N CA 1.036 54.018 53.050 -0.112 0.000 0.872 216 N CB 0.101 38.472 38.487 -0.193 0.000 0.980 216 N HN 0.578 nan 8.380 nan 0.000 0.436 217 N N 0.444 119.362 118.700 0.364 0.000 2.268 217 N HA 0.029 4.770 4.740 0.001 0.000 0.204 217 N C -0.516 175.079 175.510 0.143 0.000 1.124 217 N CA 0.232 53.419 53.050 0.229 0.000 0.838 217 N CB 0.565 39.172 38.487 0.200 0.000 0.994 217 N HN 0.252 nan 8.380 nan 0.000 0.489 218 D N -1.091 119.404 120.400 0.158 0.000 2.643 218 D HA 0.205 4.846 4.640 0.001 0.000 0.283 218 D C -0.540 175.846 176.300 0.142 0.000 1.242 218 D CA -0.287 53.783 54.000 0.117 0.000 0.863 218 D CB 1.352 42.191 40.800 0.065 0.000 1.382 218 D HN 0.033 nan 8.370 nan 0.000 0.444 219 T N -1.681 112.986 114.554 0.188 0.000 2.881 219 T HA 0.398 4.749 4.350 0.001 0.000 0.278 219 T C 0.320 175.139 174.700 0.198 0.000 0.982 219 T CA -0.694 61.491 62.100 0.141 0.000 0.989 219 T CB 0.863 69.777 68.868 0.077 0.000 1.058 219 T HN 0.335 nan 8.240 nan 0.000 0.529 220 Q N 0.889 120.727 119.800 0.063 0.000 2.297 220 Q HA 0.189 4.530 4.340 0.001 0.000 0.267 220 Q C -1.048 174.921 176.000 -0.052 0.000 1.006 220 Q CA 0.050 55.891 55.803 0.063 0.000 0.896 220 Q CB 0.112 28.857 28.738 0.011 0.000 1.186 220 Q HN 0.768 nan 8.270 nan 0.000 0.392 221 H N 2.359 121.457 119.070 0.048 0.000 2.797 221 H HA 0.597 5.153 4.556 0.001 0.000 0.362 221 H C -0.812 174.570 175.328 0.090 0.000 1.183 221 H CA -0.630 55.460 56.048 0.069 0.000 1.197 221 H CB 1.387 31.196 29.762 0.078 0.000 1.835 221 H HN 0.543 nan 8.280 nan 0.000 0.567 222 I N 0.797 121.509 120.570 0.238 0.000 2.498 222 I HA 0.179 4.349 4.170 0.001 0.000 0.290 222 I C -1.236 175.063 176.117 0.302 0.000 1.032 222 I CA -0.626 60.807 61.300 0.222 0.000 1.073 222 I CB 1.828 39.917 38.000 0.148 0.000 1.251 222 I HN 0.438 nan 8.210 nan 0.000 0.426 223 W N 6.933 128.294 121.300 0.102 0.000 2.606 223 W HA 0.593 5.254 4.660 0.001 0.000 0.332 223 W C -0.890 175.714 176.519 0.142 0.000 1.052 223 W CA -0.139 57.273 57.345 0.112 0.000 1.223 223 W CB 1.441 30.898 29.460 -0.005 0.000 1.383 223 W HN 0.527 nan 8.180 nan 0.000 0.524 224 E N 3.441 123.500 120.200 -0.235 0.000 2.343 224 E HA 0.668 5.019 4.350 0.001 0.000 0.278 224 E C -1.493 174.813 176.600 -0.491 0.000 0.910 224 E CA -0.974 55.320 56.400 -0.177 0.000 0.757 224 E CB 1.972 31.672 29.700 -0.001 0.000 1.218 224 E HN 0.246 nan 8.360 nan 0.000 0.435 225 S N 1.017 116.582 115.700 -0.225 0.000 2.537 225 S HA 0.392 4.862 4.470 0.001 0.000 0.271 225 S C -1.296 173.508 174.600 0.340 0.000 1.148 225 S CA -0.316 57.893 58.200 0.015 0.000 0.868 225 S CB 1.052 64.288 63.200 0.061 0.000 1.115 225 S HN 0.676 nan 8.310 nan 0.000 0.461 226 D N 1.519 122.081 120.400 0.271 0.000 2.440 226 D HA 0.173 4.813 4.640 0.001 0.000 0.216 226 D C 0.930 177.232 176.300 0.003 0.000 1.150 226 D CA 0.789 54.931 54.000 0.237 0.000 0.832 226 D CB -0.014 40.859 40.800 0.121 0.000 0.992 226 D HN 1.160 nan 8.370 nan 0.000 0.502 227 S N -0.425 115.250 115.700 -0.042 0.000 2.319 227 S HA -0.253 4.218 4.470 0.001 0.000 0.253 227 S C 0.771 175.345 174.600 -0.043 0.000 1.235 227 S CA 0.763 58.705 58.200 -0.430 0.000 1.388 227 S CB -2.364 60.137 63.200 -1.166 0.000 1.723 227 S HN 0.339 nan 8.310 nan 0.000 0.611 228 N N 2.915 121.668 118.700 0.088 0.000 2.353 228 N HA 0.242 4.982 4.740 0.001 0.000 0.185 228 N C 0.463 176.106 175.510 0.221 0.000 1.098 228 N CA 1.181 54.300 53.050 0.115 0.000 0.872 228 N CB 0.217 38.731 38.487 0.045 0.000 0.970 228 N HN 1.043 nan 8.380 nan 0.000 0.467 229 E N -0.731 119.669 120.200 0.334 0.000 2.271 229 E HA 0.236 4.586 4.350 0.001 0.000 0.262 229 E C -1.602 175.065 176.600 0.111 0.000 1.352 229 E CA -0.965 55.534 56.400 0.165 0.000 0.906 229 E CB 0.524 30.223 29.700 -0.002 0.000 1.492 229 E HN -0.081 nan 8.360 nan 0.000 0.429 230 F N -0.770 119.021 119.950 -0.264 0.000 2.654 230 F HA 0.866 5.393 4.527 0.001 0.000 0.308 230 F C -1.451 174.198 175.800 -0.252 0.000 1.108 230 F CA -0.633 57.097 58.000 -0.450 0.000 0.957 230 F CB 2.069 40.536 39.000 -0.889 0.000 1.309 230 F HN 0.450 nan 8.300 nan 0.000 0.446 231 S N 1.139 116.798 115.700 -0.069 0.000 2.599 231 S HA 0.833 5.303 4.470 0.001 0.000 0.294 231 S C -1.556 173.136 174.600 0.154 0.000 1.094 231 S CA -0.829 57.400 58.200 0.048 0.000 0.931 231 S CB 2.065 65.259 63.200 -0.010 0.000 1.093 231 S HN 0.976 nan 8.310 nan 0.000 0.488 232 V N 3.628 123.706 119.914 0.275 0.000 2.686 232 V HA 0.797 4.917 4.120 0.001 0.000 0.306 232 V C -1.620 174.629 176.094 0.257 0.000 1.065 232 V CA -0.727 61.762 62.300 0.314 0.000 0.894 232 V CB 1.204 33.269 31.823 0.403 0.000 1.004 232 V HN 0.870 nan 8.190 nan 0.000 0.424 233 I N 3.927 124.637 120.570 0.233 0.000 2.894 233 I HA 0.944 5.115 4.170 0.001 0.000 0.302 233 I C 0.042 176.228 176.117 0.115 0.000 1.188 233 I CA -1.022 60.376 61.300 0.163 0.000 1.014 233 I CB 2.078 40.128 38.000 0.083 0.000 1.242 233 I HN 0.775 nan 8.210 nan 0.000 0.430 234 A N 2.461 125.265 122.820 -0.026 0.000 2.445 234 A HA 0.157 4.477 4.320 0.001 0.000 0.242 234 A C -0.139 177.326 177.584 -0.199 0.000 1.075 234 A CA 0.033 51.827 52.037 -0.404 0.000 0.777 234 A CB 0.116 18.940 19.000 -0.295 0.000 1.013 234 A HN 0.816 nan 8.150 nan 0.000 0.493 235 D N 2.630 122.898 120.400 -0.219 0.000 2.336 235 D HA 0.185 4.826 4.640 0.001 0.000 0.249 235 D C -1.194 175.062 176.300 -0.072 0.000 1.213 235 D CA -1.632 52.316 54.000 -0.086 0.000 0.870 235 D CB 1.032 41.799 40.800 -0.054 0.000 1.076 235 D HN 0.267 nan 8.370 nan 0.000 0.483 236 P HA -0.114 nan 4.420 nan 0.000 0.225 236 P C 0.770 178.053 177.300 -0.028 0.000 1.148 236 P CA 0.548 63.628 63.100 -0.033 0.000 0.779 236 P CB 0.320 32.008 31.700 -0.019 0.000 0.780 237 R N -0.282 120.202 120.500 -0.026 0.000 2.323 237 R HA 0.221 4.562 4.340 0.001 0.000 0.198 237 R C 1.470 177.755 176.300 -0.026 0.000 0.988 237 R CA 0.447 56.534 56.100 -0.023 0.000 1.041 237 R CB -0.499 29.789 30.300 -0.020 0.000 0.926 237 R HN 0.228 nan 8.270 nan 0.000 0.476 238 G N 1.747 110.528 108.800 -0.033 0.000 2.525 238 G HA2 -0.355 3.605 3.960 0.001 0.000 0.248 238 G HA3 -0.355 3.605 3.960 0.001 0.000 0.248 238 G C -0.644 174.239 174.900 -0.027 0.000 1.238 238 G CA -0.023 45.059 45.100 -0.030 0.000 0.926 238 G HN 0.438 nan 8.290 nan 0.000 0.574 239 N N 0.706 119.395 118.700 -0.019 0.000 2.699 239 N HA 0.498 5.239 4.740 0.001 0.000 0.232 239 N C 1.146 176.647 175.510 -0.016 0.000 1.027 239 N CA 0.755 53.797 53.050 -0.013 0.000 0.920 239 N CB 1.026 39.509 38.487 -0.006 0.000 1.148 239 N HN 0.981 nan 8.380 nan 0.000 0.509 240 T N 0.023 114.566 114.554 -0.019 0.000 3.037 240 T HA 0.128 4.478 4.350 0.001 0.000 0.251 240 T C 1.490 176.174 174.700 -0.027 0.000 1.079 240 T CA 0.132 62.217 62.100 -0.025 0.000 1.067 240 T CB -0.135 68.714 68.868 -0.030 0.000 0.948 240 T HN 0.339 nan 8.240 nan 0.000 0.496 241 L N 0.582 121.791 121.223 -0.023 0.000 2.270 241 L HA 0.318 4.658 4.340 0.001 0.000 0.210 241 L C 2.498 179.348 176.870 -0.033 0.000 1.104 241 L CA 0.947 55.770 54.840 -0.029 0.000 0.804 241 L CB -0.743 41.303 42.059 -0.021 0.000 0.937 241 L HN 0.624 nan 8.230 nan 0.000 0.450 242 G N 0.365 109.149 108.800 -0.027 0.000 4.365 242 G HA2 -0.318 3.642 3.960 0.001 0.000 0.214 242 G HA3 -0.318 3.642 3.960 0.001 0.000 0.214 242 G C 0.511 175.389 174.900 -0.037 0.000 1.450 242 G CA 0.299 45.380 45.100 -0.031 0.000 0.937 242 G HN 0.335 nan 8.290 nan 0.000 0.625 243 R N 0.127 120.598 120.500 -0.049 0.000 2.633 243 R HA 0.551 4.891 4.340 0.001 0.000 0.255 243 R C -0.072 176.186 176.300 -0.070 0.000 1.106 243 R CA 0.733 56.794 56.100 -0.065 0.000 0.959 243 R CB 0.803 31.048 30.300 -0.091 0.000 1.259 243 R HN 2.322 nan 8.270 nan 0.000 0.453 244 G N 0.973 109.734 108.800 -0.065 0.000 2.315 244 G HA2 0.074 4.035 3.960 0.001 0.000 0.296 244 G HA3 0.074 4.035 3.960 0.001 0.000 0.296 244 G C -1.542 173.330 174.900 -0.048 0.000 1.289 244 G CA -0.423 44.634 45.100 -0.070 0.000 0.996 244 G HN 0.581 nan 8.290 nan 0.000 0.487 245 T N 0.128 114.651 114.554 -0.052 0.000 2.933 245 T HA 0.711 5.062 4.350 0.001 0.000 0.305 245 T C -0.836 173.857 174.700 -0.013 0.000 1.092 245 T CA -0.262 61.818 62.100 -0.034 0.000 1.008 245 T CB 2.029 70.861 68.868 -0.060 0.000 1.102 245 T HN 0.753 nan 8.240 nan 0.000 0.469 246 T N 3.347 117.913 114.554 0.018 0.000 2.809 246 T HA 0.502 4.853 4.350 0.001 0.000 0.284 246 T C -0.362 174.395 174.700 0.095 0.000 0.992 246 T CA -0.636 61.499 62.100 0.057 0.000 0.957 246 T CB 0.411 69.316 68.868 0.060 0.000 0.942 246 T HN 0.345 nan 8.240 nan 0.000 0.439 247 I N 3.844 124.479 120.570 0.109 0.000 2.312 247 I HA 0.317 4.487 4.170 0.001 0.000 0.290 247 I C 0.501 176.703 176.117 0.142 0.000 1.008 247 I CA -0.429 60.948 61.300 0.128 0.000 1.226 247 I CB 0.830 38.895 38.000 0.109 0.000 1.371 247 I HN 0.526 nan 8.210 nan 0.000 0.468 248 T N 7.665 122.305 114.554 0.143 0.000 2.779 248 T HA 0.602 4.952 4.350 0.001 0.000 0.280 248 T C 0.061 174.757 174.700 -0.008 0.000 0.987 248 T CA -0.473 61.679 62.100 0.087 0.000 0.966 248 T CB 1.355 70.334 68.868 0.185 0.000 0.933 248 T HN 0.256 nan 8.240 nan 0.000 0.442 249 L N 3.240 124.404 121.223 -0.097 0.000 2.296 249 L HA 0.548 4.889 4.340 0.001 0.000 0.286 249 L C -0.263 176.538 176.870 -0.114 0.000 1.023 249 L CA -1.187 53.579 54.840 -0.124 0.000 0.812 249 L CB 1.653 43.603 42.059 -0.181 0.000 1.223 249 L HN 0.337 nan 8.230 nan 0.000 0.421 250 V N 5.220 125.092 119.914 -0.071 0.000 2.284 250 V HA 0.202 4.323 4.120 0.001 0.000 0.260 250 V C 0.572 176.640 176.094 -0.043 0.000 1.084 250 V CA -0.376 61.900 62.300 -0.040 0.000 0.894 250 V CB 0.604 32.428 31.823 0.002 0.000 1.119 250 V HN 0.536 nan 8.190 nan 0.000 0.484 251 L N 4.599 125.791 121.223 -0.052 0.000 2.485 251 L HA 0.158 4.498 4.340 0.001 0.000 0.275 251 L C 0.959 177.824 176.870 -0.009 0.000 1.207 251 L CA 0.178 54.992 54.840 -0.045 0.000 0.855 251 L CB 0.132 42.186 42.059 -0.008 0.000 1.114 251 L HN 0.523 nan 8.230 nan 0.000 0.485 252 K N 1.621 122.016 120.400 -0.008 0.000 2.230 252 K HA -0.042 4.278 4.320 0.001 0.000 0.253 252 K C 0.829 177.445 176.600 0.027 0.000 1.008 252 K CA -0.362 55.934 56.287 0.015 0.000 0.910 252 K CB 0.606 33.116 32.500 0.018 0.000 0.994 252 K HN 0.453 nan 8.250 nan 0.000 0.495 253 E N 1.939 122.156 120.200 0.028 0.000 2.031 253 E HA -0.212 4.138 4.350 0.001 0.000 0.193 253 E C 0.966 177.585 176.600 0.031 0.000 0.994 253 E CA 1.829 58.246 56.400 0.028 0.000 0.800 253 E CB -0.036 29.678 29.700 0.025 0.000 0.752 253 E HN 0.555 nan 8.360 nan 0.000 0.447 254 E N -0.287 119.933 120.200 0.033 0.000 2.448 254 E HA -0.093 4.257 4.350 0.001 0.000 0.203 254 E C 0.964 177.595 176.600 0.052 0.000 1.046 254 E CA 1.089 57.509 56.400 0.034 0.000 0.871 254 E CB -0.194 29.526 29.700 0.033 0.000 0.790 254 E HN 0.344 nan 8.360 nan 0.000 0.545 255 A N 0.341 123.207 122.820 0.076 0.000 2.538 255 A HA 0.174 4.494 4.320 0.001 0.000 0.269 255 A C 1.716 179.390 177.584 0.149 0.000 1.231 255 A CA 0.227 52.366 52.037 0.170 0.000 0.948 255 A CB -0.151 18.973 19.000 0.206 0.000 1.110 255 A HN 0.190 nan 8.150 nan 0.000 0.529 256 S N 0.258 115.996 115.700 0.064 0.000 2.423 256 S HA -0.269 4.201 4.470 0.001 0.000 0.238 256 S C 1.516 176.128 174.600 0.020 0.000 1.028 256 S CA 1.497 59.726 58.200 0.047 0.000 1.000 256 S CB -0.443 62.773 63.200 0.026 0.000 0.797 256 S HN 0.553 nan 8.310 nan 0.000 0.487 257 D N 1.157 121.519 120.400 -0.064 0.000 2.133 257 D HA -0.156 4.484 4.640 0.001 0.000 0.195 257 D C 1.155 177.342 176.300 -0.188 0.000 0.997 257 D CA 1.230 55.122 54.000 -0.179 0.000 0.840 257 D CB -0.312 40.284 40.800 -0.341 0.000 0.947 257 D HN 0.665 nan 8.370 nan 0.000 0.452 258 Y N 0.171 120.519 120.300 0.079 0.000 2.680 258 Y HA 0.014 4.565 4.550 0.001 0.000 0.303 258 Y C 2.102 178.066 175.900 0.107 0.000 1.166 258 Y CA 0.013 58.187 58.100 0.122 0.000 1.344 258 Y CB -0.055 38.509 38.460 0.174 0.000 1.002 258 Y HN 0.008 nan 8.280 nan 0.000 0.537 259 L N -0.646 120.672 121.223 0.158 0.000 2.477 259 L HA 0.038 4.379 4.340 0.001 0.000 0.220 259 L C 0.511 177.454 176.870 0.122 0.000 1.106 259 L CA 0.201 55.121 54.840 0.134 0.000 0.851 259 L CB 0.031 42.146 42.059 0.095 0.000 0.994 259 L HN 0.014 nan 8.230 nan 0.000 0.462 260 E N 1.416 121.669 120.200 0.089 0.000 2.180 260 E HA 0.086 4.437 4.350 0.001 0.000 0.283 260 E C 1.104 177.759 176.600 0.092 0.000 1.061 260 E CA -0.046 56.398 56.400 0.073 0.000 0.861 260 E CB 1.514 31.229 29.700 0.025 0.000 1.056 260 E HN 0.213 nan 8.360 nan 0.000 0.407 261 L N 2.037 123.325 121.223 0.108 0.000 2.010 261 L HA -0.318 4.022 4.340 0.001 0.000 0.219 261 L C 1.962 178.877 176.870 0.075 0.000 1.077 261 L CA 1.849 56.756 54.840 0.112 0.000 0.773 261 L CB -0.359 41.758 42.059 0.097 0.000 0.892 261 L HN 0.520 nan 8.230 nan 0.000 0.436 262 D N -0.763 119.661 120.400 0.040 0.000 2.133 262 D HA -0.186 4.454 4.640 0.001 0.000 0.195 262 D C 1.976 178.292 176.300 0.027 0.000 0.997 262 D CA 1.912 55.924 54.000 0.020 0.000 0.840 262 D CB 0.135 40.936 40.800 0.001 0.000 0.947 262 D HN 0.230 nan 8.370 nan 0.000 0.452 263 T N -0.021 114.550 114.554 0.028 0.000 2.643 263 T HA -0.166 4.185 4.350 0.001 0.000 0.264 263 T C 1.907 176.655 174.700 0.079 0.000 1.045 263 T CA 1.245 63.360 62.100 0.025 0.000 1.155 263 T CB -0.418 68.436 68.868 -0.024 0.000 0.863 263 T HN 0.189 nan 8.240 nan 0.000 0.420 264 I N 1.148 121.795 120.570 0.129 0.000 2.179 264 I HA -0.091 4.080 4.170 0.001 0.000 0.242 264 I C 2.260 178.450 176.117 0.122 0.000 1.088 264 I CA 1.633 63.036 61.300 0.172 0.000 1.357 264 I CB -0.385 37.740 38.000 0.208 0.000 1.051 264 I HN 0.062 nan 8.210 nan 0.000 0.409 265 K N 0.360 120.823 120.400 0.104 0.000 2.044 265 K HA -0.236 4.085 4.320 0.001 0.000 0.210 265 K C 2.114 178.741 176.600 0.044 0.000 1.049 265 K CA 1.854 58.190 56.287 0.082 0.000 0.927 265 K CB -0.237 32.303 32.500 0.067 0.000 0.713 265 K HN 0.435 nan 8.250 nan 0.000 0.443 266 N N 0.653 119.368 118.700 0.026 0.000 2.104 266 N HA -0.164 4.577 4.740 0.001 0.000 0.190 266 N C 1.865 177.350 175.510 -0.041 0.000 1.024 266 N CA 1.148 54.191 53.050 -0.011 0.000 0.853 266 N CB -0.119 38.358 38.487 -0.016 0.000 1.008 266 N HN 0.194 nan 8.380 nan 0.000 0.424 267 L N 0.499 121.721 121.223 -0.002 0.000 2.027 267 L HA -0.104 4.236 4.340 0.001 0.000 0.206 267 L C 2.305 179.174 176.870 -0.001 0.000 1.074 267 L CA 0.657 55.486 54.840 -0.018 0.000 0.745 267 L CB -0.414 41.718 42.059 0.122 0.000 0.898 267 L HN -0.056 nan 8.230 nan 0.000 0.433 268 V N 0.046 119.989 119.914 0.050 0.000 2.469 268 V HA -0.306 3.814 4.120 0.001 0.000 0.251 268 V C 2.420 178.528 176.094 0.023 0.000 1.064 268 V CA 1.730 64.066 62.300 0.061 0.000 1.066 268 V CB -0.557 31.313 31.823 0.079 0.000 0.667 268 V HN 0.446 nan 8.190 nan 0.000 0.461 269 K N 0.282 120.671 120.400 -0.018 0.000 2.098 269 K HA -0.026 4.294 4.320 0.001 0.000 0.203 269 K C 2.367 178.914 176.600 -0.089 0.000 1.051 269 K CA 1.274 57.538 56.287 -0.038 0.000 0.957 269 K CB -0.245 32.234 32.500 -0.036 0.000 0.738 269 K HN 0.465 nan 8.250 nan 0.000 0.447 270 K N 0.632 120.917 120.400 -0.193 0.000 2.555 270 K HA -0.081 4.240 4.320 0.001 0.000 0.193 270 K C 0.901 177.243 176.600 -0.429 0.000 1.032 270 K CA 1.062 57.141 56.287 -0.347 0.000 1.004 270 K CB -0.699 31.492 32.500 -0.515 0.000 0.804 270 K HN 0.378 nan 8.250 nan 0.000 0.496 271 Y N -0.805 119.480 120.300 -0.026 0.000 2.738 271 Y HA 0.096 4.646 4.550 0.001 0.000 0.249 271 Y C 1.745 177.625 175.900 -0.033 0.000 1.157 271 Y CA 0.058 58.137 58.100 -0.036 0.000 1.189 271 Y CB 1.444 39.868 38.460 -0.061 0.000 1.262 271 Y HN 0.327 nan 8.280 nan 0.000 0.554 272 S N -2.473 113.279 115.700 0.087 0.000 2.728 272 S HA 0.051 4.521 4.470 0.001 0.000 0.257 272 S C 1.505 176.113 174.600 0.014 0.000 1.060 272 S CA 0.537 58.765 58.200 0.047 0.000 1.126 272 S CB 0.145 63.361 63.200 0.027 0.000 1.099 272 S HN 0.269 nan 8.310 nan 0.000 0.617 273 Q N 0.447 120.250 119.800 0.005 0.000 2.443 273 Q HA 0.171 4.512 4.340 0.001 0.000 0.213 273 Q C 1.625 177.617 176.000 -0.013 0.000 0.982 273 Q CA 1.895 57.691 55.803 -0.012 0.000 0.894 273 Q CB -1.670 27.058 28.738 -0.017 0.000 0.947 273 Q HN 1.425 nan 8.270 nan 0.000 0.480 274 F N -0.598 119.352 119.950 0.000 0.000 2.653 274 F HA 0.554 5.081 4.527 0.001 0.000 0.304 274 F C 0.571 176.361 175.800 -0.018 0.000 1.092 274 F CA -0.769 57.225 58.000 -0.009 0.000 1.279 274 F CB 0.370 39.374 39.000 0.006 0.000 1.044 274 F HN 0.248 nan 8.300 nan 0.000 0.564 275 I N 1.638 122.202 120.570 -0.011 0.000 2.342 275 I HA 0.215 4.385 4.170 0.001 0.000 0.291 275 I C 0.913 176.979 176.117 -0.085 0.000 1.010 275 I CA -0.410 60.890 61.300 0.000 0.000 1.308 275 I CB 0.180 38.218 38.000 0.064 0.000 1.400 275 I HN 0.353 nan 8.210 nan 0.000 0.488 276 N N 6.583 125.145 118.700 -0.231 0.000 2.416 276 N HA 0.219 4.959 4.740 0.001 0.000 0.215 276 N C -0.352 174.679 175.510 -0.799 0.000 1.208 276 N CA 0.254 53.018 53.050 -0.477 0.000 0.834 276 N CB -0.345 37.805 38.487 -0.562 0.000 1.072 276 N HN 0.372 nan 8.380 nan 0.000 0.472 277 F N -0.965 118.949 119.950 -0.059 0.000 2.613 277 F HA 0.548 5.076 4.527 0.001 0.000 0.310 277 F C -2.317 173.413 175.800 -0.118 0.000 1.085 277 F CA -2.747 55.210 58.000 -0.071 0.000 0.945 277 F CB 2.400 41.361 39.000 -0.065 0.000 1.298 277 F HN -0.166 nan 8.300 nan 0.000 0.455 278 P HA 0.315 nan 4.420 nan 0.000 0.276 278 P C -0.777 176.296 177.300 -0.379 0.000 1.230 278 P CA 0.198 63.163 63.100 -0.225 0.000 0.776 278 P CB 1.248 32.821 31.700 -0.212 0.000 0.888 279 I N 4.066 124.349 120.570 -0.479 0.000 2.410 279 I HA 0.298 4.469 4.170 0.001 0.000 0.286 279 I C -0.366 175.507 176.117 -0.406 0.000 1.009 279 I CA -0.870 60.230 61.300 -0.333 0.000 1.111 279 I CB 1.005 38.939 38.000 -0.111 0.000 1.262 279 I HN 0.271 nan 8.210 nan 0.000 0.443 280 Y N 5.187 125.534 120.300 0.078 0.000 2.446 280 Y HA 0.633 5.183 4.550 0.001 0.000 0.338 280 Y C 0.060 176.196 175.900 0.393 0.000 1.055 280 Y CA -1.171 57.060 58.100 0.217 0.000 1.101 280 Y CB 1.940 40.503 38.460 0.171 0.000 1.221 280 Y HN 0.263 nan 8.280 nan 0.000 0.460 281 V N -0.982 119.317 119.914 0.641 0.000 2.531 281 V HA 0.331 4.452 4.120 0.001 0.000 0.301 281 V C -0.884 175.549 176.094 0.565 0.000 1.034 281 V CA -1.279 61.355 62.300 0.558 0.000 0.865 281 V CB 1.774 33.792 31.823 0.325 0.000 0.995 281 V HN 0.993 nan 8.190 nan 0.000 0.424 282 W N 6.033 127.481 121.300 0.247 0.000 2.598 282 W HA 0.462 5.123 4.660 0.001 0.000 0.396 282 W C 0.122 176.729 176.519 0.147 0.000 1.142 282 W CA 0.457 57.736 57.345 -0.110 0.000 1.568 282 W CB 0.858 30.077 29.460 -0.401 0.000 1.637 282 W HN 0.938 nan 8.180 nan 0.000 0.417 283 S N 3.154 118.788 115.700 -0.110 0.000 2.704 283 S HA 0.747 5.217 4.470 0.001 0.000 0.305 283 S C -0.191 174.085 174.600 -0.540 0.000 1.107 283 S CA -0.755 57.340 58.200 -0.175 0.000 0.993 283 S CB 1.908 65.053 63.200 -0.091 0.000 1.110 283 S HN 0.385 nan 8.310 nan 0.000 0.534 284 S N -0.154 115.099 115.700 -0.744 0.000 2.634 284 S HA 0.579 5.050 4.470 0.001 0.000 0.296 284 S C 0.141 174.388 174.600 -0.589 0.000 1.104 284 S CA -0.872 56.699 58.200 -1.049 0.000 0.920 284 S CB 2.068 64.074 63.200 -1.990 0.000 1.111 284 S HN 0.932 nan 8.310 nan 0.000 0.493 285 K N 0.523 120.621 120.400 -0.503 0.000 2.183 285 K HA 0.315 4.636 4.320 0.001 0.000 0.218 285 K C -0.212 176.233 176.600 -0.259 0.000 1.025 285 K CA 0.912 57.017 56.287 -0.304 0.000 0.944 285 K CB -0.592 31.768 32.500 -0.234 0.000 0.936 285 K HN 0.874 nan 8.250 nan 0.000 0.460 329 T N 1.472 116.001 114.554 -0.042 0.000 2.786 329 T HA 0.561 4.911 4.350 0.001 0.000 0.283 329 T C -0.395 174.223 174.700 -0.137 0.000 0.992 329 T CA -0.680 61.347 62.100 -0.121 0.000 0.954 329 T CB 1.270 70.114 68.868 -0.040 0.000 0.934 329 T HN 0.500 nan 8.240 nan 0.000 0.440 330 V N 3.885 123.628 119.914 -0.284 0.000 2.370 330 V HA 0.761 4.881 4.120 0.001 0.000 0.283 330 V C -0.969 174.850 176.094 -0.459 0.000 1.023 330 V CA -1.043 61.109 62.300 -0.246 0.000 0.857 330 V CB 0.641 32.346 31.823 -0.198 0.000 0.985 330 V HN 0.978 nan 8.190 nan 0.000 0.443 331 W N 4.024 125.118 121.300 -0.343 0.000 2.475 331 W HA 0.731 5.392 4.660 0.001 0.000 0.317 331 W C -0.391 175.535 176.519 -0.987 0.000 1.046 331 W CA -0.084 56.832 57.345 -0.715 0.000 1.215 331 W CB 2.068 31.138 29.460 -0.650 0.000 1.335 331 W HN 0.776 nan 8.180 nan 0.000 0.471 332 D N 0.997 120.815 120.400 -0.970 0.000 2.694 332 D HA 0.203 4.843 4.640 0.001 0.000 0.260 332 D C -1.719 174.261 176.300 -0.534 0.000 1.250 332 D CA -1.087 52.446 54.000 -0.779 0.000 0.763 332 D CB 0.924 41.555 40.800 -0.282 0.000 1.311 332 D HN 0.249 nan 8.370 nan 0.000 0.420 333 W N 1.719 122.999 121.300 -0.034 0.000 2.381 333 W HA 0.243 4.903 4.660 0.001 0.000 0.321 333 W C 0.910 177.484 176.519 0.091 0.000 1.407 333 W CA -0.167 57.239 57.345 0.103 0.000 1.274 333 W CB 0.339 29.778 29.460 -0.036 0.000 1.310 333 W HN 0.140 nan 8.180 nan 0.000 0.551 334 E N 3.621 124.055 120.200 0.390 0.000 2.156 334 E HA 0.219 4.569 4.350 0.001 0.000 0.279 334 E C -1.132 175.716 176.600 0.414 0.000 0.965 334 E CA -1.143 55.426 56.400 0.282 0.000 0.789 334 E CB 1.011 30.796 29.700 0.141 0.000 1.098 334 E HN 0.345 nan 8.360 nan 0.000 0.397 335 L N 5.523 126.975 121.223 0.383 0.000 2.360 335 L HA 0.111 4.451 4.340 0.001 0.000 0.276 335 L C 0.438 177.358 176.870 0.084 0.000 1.121 335 L CA 0.356 55.344 54.840 0.247 0.000 0.845 335 L CB 0.786 42.992 42.059 0.245 0.000 1.143 335 L HN 0.768 nan 8.230 nan 0.000 0.452 336 M N 2.757 122.360 119.600 0.005 0.000 2.414 336 M HA 0.200 4.680 4.480 0.001 0.000 0.251 336 M C 0.606 176.881 176.300 -0.041 0.000 1.116 336 M CA -0.042 55.259 55.300 0.002 0.000 1.056 336 M CB -1.335 31.277 32.600 0.019 0.000 1.388 336 M HN 0.907 nan 8.290 nan 0.000 0.487 337 N N 0.000 118.637 118.700 -0.105 0.000 1.763 337 N HA 0.000 4.740 4.740 0.001 0.000 0.220 337 N CA 0.000 52.982 53.050 -0.113 0.000 0.885 337 N CB 0.000 38.452 38.487 -0.059 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667