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 1qy8_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 0.000 176.614 176.600 0.023 0.000 0.988 72 K CA 0.000 56.295 56.287 0.013 0.000 0.838 72 K CB 0.000 32.512 32.500 0.020 0.000 1.064 73 S N 2.640 118.350 115.700 0.017 0.000 2.571 73 S HA -0.043 4.427 4.470 0.000 0.000 0.297 73 S C -0.280 174.313 174.600 -0.012 0.000 1.234 73 S CA 0.266 58.481 58.200 0.025 0.000 1.120 73 S CB 0.016 63.223 63.200 0.011 0.000 0.923 73 S HN 0.186 nan 8.310 nan 0.000 0.504 74 E N 4.155 124.363 120.200 0.014 0.000 2.249 74 E HA 0.244 4.594 4.350 0.000 0.000 0.280 74 E C -0.567 175.905 176.600 -0.213 0.000 1.016 74 E CA -0.839 55.477 56.400 -0.140 0.000 0.830 74 E CB 0.488 30.099 29.700 -0.148 0.000 1.081 74 E HN 0.433 nan 8.360 nan 0.000 0.395 75 K N 3.569 123.719 120.400 -0.416 0.000 2.156 75 K HA 0.380 4.700 4.320 0.000 0.000 0.271 75 K C -0.968 175.201 176.600 -0.720 0.000 0.995 75 K CA -0.365 55.687 56.287 -0.392 0.000 0.890 75 K CB 0.766 33.104 32.500 -0.271 0.000 1.073 75 K HN 0.356 nan 8.250 nan 0.000 0.454 76 F N -0.054 119.476 119.950 -0.701 0.000 2.588 76 F HA 0.501 5.029 4.527 0.001 0.000 0.314 76 F C 0.235 175.553 175.800 -0.803 0.000 1.069 76 F CA -1.111 56.363 58.000 -0.876 0.000 0.931 76 F CB 1.704 39.756 39.000 -1.580 0.000 1.260 76 F HN 0.460 nan 8.300 nan 0.000 0.465 77 A N 1.579 124.257 122.820 -0.237 0.000 2.295 77 A HA 0.745 5.066 4.320 0.000 0.000 0.318 77 A C -1.014 176.604 177.584 0.057 0.000 1.134 77 A CA -0.447 51.547 52.037 -0.072 0.000 0.827 77 A CB 0.305 19.317 19.000 0.021 0.000 1.136 77 A HN 0.568 nan 8.150 nan 0.000 0.493 78 F N 0.399 120.505 119.950 0.259 0.000 2.450 78 F HA 0.248 4.775 4.527 0.000 0.000 0.339 78 F C 1.270 177.195 175.800 0.209 0.000 1.146 78 F CA 0.610 58.828 58.000 0.364 0.000 1.267 78 F CB 0.781 39.956 39.000 0.292 0.000 1.178 78 F HN 0.684 nan 8.300 nan 0.000 0.585 79 Q N 1.220 121.262 119.800 0.404 0.000 2.392 79 Q HA 0.225 4.565 4.340 0.000 0.000 0.262 79 Q C 0.976 177.088 176.000 0.187 0.000 1.003 79 Q CA 0.162 56.107 55.803 0.237 0.000 0.888 79 Q CB 1.332 30.192 28.738 0.202 0.000 1.260 79 Q HN 0.871 nan 8.270 nan 0.000 0.435 80 A N 3.398 126.289 122.820 0.119 0.000 1.892 80 A HA -0.279 4.041 4.320 0.000 0.000 0.218 80 A C 1.640 179.250 177.584 0.044 0.000 1.188 80 A CA 2.152 54.234 52.037 0.073 0.000 0.631 80 A CB -0.555 18.475 19.000 0.050 0.000 0.822 80 A HN 0.933 nan 8.150 nan 0.000 0.447 81 E N -0.493 119.735 120.200 0.046 0.000 2.118 81 E HA -0.116 4.234 4.350 0.000 0.000 0.195 81 E C 1.924 178.521 176.600 -0.005 0.000 0.992 81 E CA 1.281 57.694 56.400 0.023 0.000 0.804 81 E CB -0.365 29.357 29.700 0.036 0.000 0.741 81 E HN 0.392 nan 8.360 nan 0.000 0.458 82 V N 1.432 121.353 119.914 0.013 0.000 2.379 82 V HA -0.217 3.904 4.120 0.000 0.000 0.245 82 V C 1.761 177.732 176.094 -0.206 0.000 1.044 82 V CA 1.522 63.768 62.300 -0.091 0.000 1.036 82 V CB -0.481 31.398 31.823 0.093 0.000 0.664 82 V HN 0.289 nan 8.190 nan 0.000 0.453 83 N N 0.452 119.091 118.700 -0.102 0.000 2.069 83 N HA -0.195 4.545 4.740 0.000 0.000 0.191 83 N C 2.000 177.430 175.510 -0.134 0.000 1.031 83 N CA 1.631 54.589 53.050 -0.153 0.000 0.852 83 N CB -0.405 38.051 38.487 -0.052 0.000 1.018 83 N HN 0.429 nan 8.380 nan 0.000 0.423 84 R N 0.513 120.966 120.500 -0.079 0.000 2.096 84 R HA 0.021 4.361 4.340 0.000 0.000 0.235 84 R C 2.287 178.549 176.300 -0.063 0.000 1.127 84 R CA 1.008 57.073 56.100 -0.059 0.000 0.968 84 R CB -0.159 30.120 30.300 -0.035 0.000 0.861 84 R HN 0.188 nan 8.270 nan 0.000 0.440 85 M N -0.132 119.420 119.600 -0.080 0.000 2.132 85 M HA -0.181 4.300 4.480 0.000 0.000 0.263 85 M C 1.997 178.241 176.300 -0.093 0.000 1.065 85 M CA 1.629 56.905 55.300 -0.040 0.000 1.122 85 M CB 0.066 32.632 32.600 -0.056 0.000 1.365 85 M HN 0.242 nan 8.290 nan 0.000 0.411 86 M N -0.097 119.355 119.600 -0.246 0.000 2.108 86 M HA -0.259 4.222 4.480 0.000 0.000 0.261 86 M C 1.962 178.232 176.300 -0.049 0.000 1.066 86 M CA 1.879 57.066 55.300 -0.190 0.000 1.107 86 M CB -0.474 31.955 32.600 -0.284 0.000 1.356 86 M HN 0.218 nan 8.290 nan 0.000 0.406 87 K N 0.360 120.720 120.400 -0.067 0.000 2.097 87 K HA -0.083 4.237 4.320 0.000 0.000 0.206 87 K C 1.881 178.487 176.600 0.010 0.000 1.049 87 K CA 1.067 57.337 56.287 -0.029 0.000 0.933 87 K CB -0.218 32.253 32.500 -0.048 0.000 0.717 87 K HN 0.304 nan 8.250 nan 0.000 0.442 88 L N 0.748 121.982 121.223 0.019 0.000 2.056 88 L HA -0.177 4.163 4.340 0.000 0.000 0.207 88 L C 2.314 179.243 176.870 0.098 0.000 1.078 88 L CA 1.140 56.005 54.840 0.043 0.000 0.749 88 L CB -0.315 41.765 42.059 0.036 0.000 0.901 88 L HN 0.176 nan 8.230 nan 0.000 0.433 89 I N -0.331 120.322 120.570 0.139 0.000 2.202 89 I HA -0.316 3.854 4.170 0.000 0.000 0.242 89 I C 2.413 178.618 176.117 0.147 0.000 1.091 89 I CA 1.459 62.865 61.300 0.177 0.000 1.368 89 I CB -0.177 37.939 38.000 0.194 0.000 1.058 89 I HN 0.161 nan 8.210 nan 0.000 0.410 90 I N 0.944 121.592 120.570 0.129 0.000 2.208 90 I HA -0.320 3.850 4.170 0.000 0.000 0.245 90 I C 1.983 178.206 176.117 0.176 0.000 1.097 90 I CA 1.784 63.174 61.300 0.150 0.000 1.363 90 I CB -0.466 37.611 38.000 0.128 0.000 1.051 90 I HN 0.294 nan 8.210 nan 0.000 0.413 91 N N -0.219 118.549 118.700 0.114 0.000 2.270 91 N HA -0.164 4.576 4.740 0.000 0.000 0.181 91 N C 1.953 177.532 175.510 0.115 0.000 1.016 91 N CA 1.264 54.365 53.050 0.085 0.000 0.870 91 N CB -0.149 38.345 38.487 0.012 0.000 0.979 91 N HN 0.192 nan 8.380 nan 0.000 0.431 92 S N 0.195 115.963 115.700 0.114 0.000 2.368 92 S HA 0.030 4.500 4.470 0.000 0.000 0.224 92 S C 1.311 175.993 174.600 0.135 0.000 1.029 92 S CA 0.823 59.092 58.200 0.115 0.000 0.988 92 S CB -0.107 63.166 63.200 0.122 0.000 0.838 92 S HN 0.258 nan 8.310 nan 0.000 0.462 93 L N 0.155 121.468 121.223 0.152 0.000 2.667 93 L HA 0.267 4.608 4.340 0.000 0.000 0.232 93 L C 1.658 178.621 176.870 0.156 0.000 1.138 93 L CA -0.015 54.909 54.840 0.140 0.000 0.921 93 L CB -0.429 41.700 42.059 0.116 0.000 1.180 93 L HN 0.322 nan 8.230 nan 0.000 0.487 94 Y N 1.942 122.280 120.300 0.064 0.000 2.193 94 Y HA -0.254 4.296 4.550 0.000 0.000 0.285 94 Y C 2.087 178.026 175.900 0.066 0.000 1.166 94 Y CA 1.620 59.755 58.100 0.059 0.000 1.181 94 Y CB 0.268 38.756 38.460 0.046 0.000 0.976 94 Y HN 0.012 nan 8.280 nan 0.000 0.520 95 K N -0.110 120.379 120.400 0.149 0.000 2.387 95 K HA 0.141 4.462 4.320 0.000 0.000 0.198 95 K C -0.268 176.368 176.600 0.061 0.000 1.022 95 K CA 0.241 56.576 56.287 0.080 0.000 1.128 95 K CB 0.109 32.692 32.500 0.138 0.000 0.853 95 K HN 0.362 nan 8.250 nan 0.000 0.523 96 N N 1.011 119.753 118.700 0.069 0.000 2.646 96 N HA 0.112 4.853 4.740 0.000 0.000 0.296 96 N C 0.303 175.875 175.510 0.103 0.000 1.886 96 N CA -0.023 53.081 53.050 0.090 0.000 0.855 96 N CB 0.968 39.513 38.487 0.097 0.000 1.336 96 N HN 0.020 nan 8.380 nan 0.000 0.496 97 K N 0.753 121.209 120.400 0.093 0.000 2.113 97 K HA -0.181 4.140 4.320 0.000 0.000 0.208 97 K C 1.608 178.372 176.600 0.273 0.000 1.047 97 K CA 1.189 57.555 56.287 0.132 0.000 0.928 97 K CB 0.166 32.716 32.500 0.084 0.000 0.716 97 K HN 0.329 nan 8.250 nan 0.000 0.446 98 E N 1.554 121.937 120.200 0.305 0.000 2.233 98 E HA -0.231 4.120 4.350 0.000 0.000 0.199 98 E C 1.774 178.397 176.600 0.038 0.000 1.004 98 E CA 1.208 57.797 56.400 0.316 0.000 0.819 98 E CB -0.713 29.189 29.700 0.337 0.000 0.738 98 E HN 0.457 nan 8.360 nan 0.000 0.478 99 I N 1.513 122.092 120.570 0.017 0.000 2.530 99 I HA -0.247 3.923 4.170 0.000 0.000 0.257 99 I C 2.405 178.353 176.117 -0.282 0.000 1.179 99 I CA 1.266 62.449 61.300 -0.196 0.000 1.440 99 I CB -0.613 37.348 38.000 -0.065 0.000 1.087 99 I HN 0.064 nan 8.210 nan 0.000 0.440 100 F N 0.752 120.597 119.950 -0.174 0.000 2.161 100 F HA -0.224 4.303 4.527 0.000 0.000 0.300 100 F C 2.073 177.746 175.800 -0.211 0.000 1.089 100 F CA 1.178 59.058 58.000 -0.200 0.000 1.282 100 F CB -0.905 37.953 39.000 -0.236 0.000 1.010 100 F HN -0.035 nan 8.300 nan 0.000 0.485 101 L N 1.020 121.305 121.223 -1.563 0.000 2.093 101 L HA -0.025 4.316 4.340 0.000 0.000 0.208 101 L C 2.788 179.302 176.870 -0.593 0.000 1.085 101 L CA 1.592 55.765 54.840 -1.111 0.000 0.755 101 L CB -0.885 40.608 42.059 -0.945 0.000 0.904 101 L HN 0.278 nan 8.230 nan 0.000 0.435 102 R N -0.776 119.243 120.500 -0.801 0.000 2.081 102 R HA -0.149 4.191 4.340 0.000 0.000 0.235 102 R C 1.991 178.061 176.300 -0.383 0.000 1.131 102 R CA 1.392 57.014 56.100 -0.797 0.000 0.960 102 R CB -0.066 29.446 30.300 -1.314 0.000 0.856 102 R HN 0.346 nan 8.270 nan 0.000 0.436 103 E N 0.797 120.806 120.200 -0.318 0.000 2.106 103 E HA -0.146 4.205 4.350 0.000 0.000 0.192 103 E C 2.089 178.618 176.600 -0.119 0.000 0.984 103 E CA 0.884 57.185 56.400 -0.166 0.000 0.806 103 E CB -0.159 29.474 29.700 -0.111 0.000 0.750 103 E HN 0.417 nan 8.360 nan 0.000 0.458 104 L N 0.252 121.397 121.223 -0.130 0.000 2.093 104 L HA -0.087 4.253 4.340 0.000 0.000 0.208 104 L C 2.488 179.316 176.870 -0.070 0.000 1.085 104 L CA 0.722 55.522 54.840 -0.066 0.000 0.755 104 L CB -0.335 41.705 42.059 -0.032 0.000 0.904 104 L HN 0.086 nan 8.230 nan 0.000 0.435 105 I N -0.956 119.556 120.570 -0.097 0.000 2.252 105 I HA -0.281 3.890 4.170 0.000 0.000 0.245 105 I C 2.830 178.926 176.117 -0.036 0.000 1.102 105 I CA 1.153 62.421 61.300 -0.054 0.000 1.385 105 I CB -0.174 37.801 38.000 -0.043 0.000 1.064 105 I HN 0.194 nan 8.210 nan 0.000 0.414 106 S N 1.000 116.671 115.700 -0.050 0.000 2.370 106 S HA -0.195 4.275 4.470 0.000 0.000 0.226 106 S C 1.832 176.413 174.600 -0.031 0.000 1.033 106 S CA 1.766 59.953 58.200 -0.023 0.000 1.011 106 S CB -0.271 62.907 63.200 -0.036 0.000 0.852 106 S HN 0.400 nan 8.310 nan 0.000 0.457 107 N N 1.754 120.421 118.700 -0.054 0.000 2.120 107 N HA 0.014 4.754 4.740 0.000 0.000 0.188 107 N C 1.889 177.350 175.510 -0.082 0.000 1.024 107 N CA 1.392 54.399 53.050 -0.070 0.000 0.852 107 N CB -0.941 37.497 38.487 -0.081 0.000 1.003 107 N HN 0.485 nan 8.380 nan 0.000 0.424 108 A N 0.225 122.999 122.820 -0.077 0.000 1.883 108 A HA -0.165 4.155 4.320 0.000 0.000 0.217 108 A C 2.462 179.965 177.584 -0.135 0.000 1.186 108 A CA 2.130 54.106 52.037 -0.101 0.000 0.624 108 A CB -1.132 17.822 19.000 -0.075 0.000 0.822 108 A HN 0.331 nan 8.150 nan 0.000 0.444 109 S N -0.255 115.409 115.700 -0.061 0.000 2.359 109 S HA -0.225 4.246 4.470 0.000 0.000 0.224 109 S C 1.706 176.297 174.600 -0.016 0.000 1.035 109 S CA 1.927 60.134 58.200 0.012 0.000 1.018 109 S CB -0.589 62.698 63.200 0.145 0.000 0.876 109 S HN 0.570 nan 8.310 nan 0.000 0.448 110 D N 1.208 121.600 120.400 -0.014 0.000 2.144 110 D HA 0.002 4.642 4.640 0.000 0.000 0.199 110 D C 2.168 178.426 176.300 -0.068 0.000 0.984 110 D CA 1.292 55.282 54.000 -0.017 0.000 0.834 110 D CB -0.637 40.146 40.800 -0.030 0.000 0.955 110 D HN 0.498 nan 8.370 nan 0.000 0.465 111 A N 0.325 123.074 122.820 -0.118 0.000 1.930 111 A HA -0.074 4.247 4.320 0.000 0.000 0.217 111 A C 2.341 179.803 177.584 -0.202 0.000 1.175 111 A CA 0.729 52.683 52.037 -0.140 0.000 0.627 111 A CB -0.635 18.278 19.000 -0.145 0.000 0.815 111 A HN 0.195 nan 8.150 nan 0.000 0.443 112 L N -0.622 120.389 121.223 -0.353 0.000 2.056 112 L HA -0.164 4.176 4.340 0.000 0.000 0.207 112 L C 2.096 178.745 176.870 -0.368 0.000 1.078 112 L CA 1.318 55.783 54.840 -0.625 0.000 0.749 112 L CB -0.545 40.634 42.059 -1.466 0.000 0.901 112 L HN 0.306 nan 8.230 nan 0.000 0.433 113 D N 0.251 120.586 120.400 -0.108 0.000 2.123 113 D HA -0.179 4.461 4.640 0.000 0.000 0.196 113 D C 2.183 178.512 176.300 0.048 0.000 0.992 113 D CA 1.210 55.307 54.000 0.163 0.000 0.833 113 D CB 0.030 40.938 40.800 0.181 0.000 0.954 113 D HN 0.283 nan 8.370 nan 0.000 0.455 114 K N 0.068 120.459 120.400 -0.016 0.000 2.057 114 K HA -0.125 4.196 4.320 0.000 0.000 0.207 114 K C 2.115 178.697 176.600 -0.030 0.000 1.049 114 K CA 0.481 56.756 56.287 -0.020 0.000 0.931 114 K CB -0.082 32.400 32.500 -0.031 0.000 0.714 114 K HN 0.056 nan 8.250 nan 0.000 0.440 115 I N 1.486 122.017 120.570 -0.065 0.000 2.394 115 I HA -0.191 3.979 4.170 0.000 0.000 0.251 115 I C 2.299 178.396 176.117 -0.033 0.000 1.136 115 I CA 1.136 62.393 61.300 -0.071 0.000 1.425 115 I CB -0.173 37.760 38.000 -0.111 0.000 1.079 115 I HN 0.041 nan 8.210 nan 0.000 0.425 116 R N 0.165 120.665 120.500 0.000 0.000 2.081 116 R HA -0.135 4.205 4.340 0.000 0.000 0.235 116 R C 2.210 178.533 176.300 0.037 0.000 1.131 116 R CA 1.631 57.763 56.100 0.054 0.000 0.960 116 R CB -0.318 30.080 30.300 0.163 0.000 0.856 116 R HN 0.377 nan 8.270 nan 0.000 0.436 117 L N 0.380 121.622 121.223 0.031 0.000 2.093 117 L HA -0.150 4.190 4.340 0.000 0.000 0.208 117 L C 2.435 179.309 176.870 0.006 0.000 1.085 117 L CA 1.057 55.909 54.840 0.020 0.000 0.755 117 L CB -0.313 41.757 42.059 0.018 0.000 0.904 117 L HN 0.260 nan 8.230 nan 0.000 0.435 118 I N -0.085 120.483 120.570 -0.003 0.000 2.361 118 I HA -0.269 3.901 4.170 0.000 0.000 0.251 118 I C 2.710 178.820 176.117 -0.012 0.000 1.133 118 I CA 1.453 62.746 61.300 -0.011 0.000 1.413 118 I CB -0.221 37.763 38.000 -0.026 0.000 1.073 118 I HN 0.336 nan 8.210 nan 0.000 0.424 119 S N 0.968 116.661 115.700 -0.011 0.000 2.447 119 S HA -0.071 4.399 4.470 0.000 0.000 0.233 119 S C 1.886 176.484 174.600 -0.002 0.000 1.006 119 S CA 0.674 58.869 58.200 -0.009 0.000 0.957 119 S CB -0.629 62.569 63.200 -0.005 0.000 0.773 119 S HN 0.446 nan 8.310 nan 0.000 0.507 120 L N 1.656 122.880 121.223 0.002 0.000 2.201 120 L HA -0.007 4.334 4.340 0.000 0.000 0.212 120 L C 2.765 179.636 176.870 0.000 0.000 1.105 120 L CA 1.543 56.385 54.840 0.003 0.000 0.775 120 L CB -0.849 41.214 42.059 0.005 0.000 0.913 120 L HN 0.649 nan 8.230 nan 0.000 0.440 121 T N -5.790 108.763 114.554 -0.001 0.000 3.044 121 T HA 0.086 4.436 4.350 0.000 0.000 0.260 121 T C 0.229 174.927 174.700 -0.004 0.000 1.019 121 T CA -0.343 61.756 62.100 -0.002 0.000 0.921 121 T CB 0.301 69.169 68.868 -0.000 0.000 1.053 121 T HN -0.018 nan 8.240 nan 0.000 0.533 122 D N 0.416 120.812 120.400 -0.007 0.000 2.575 122 D HA 0.452 5.092 4.640 0.000 0.000 0.250 122 D C 1.044 177.337 176.300 -0.012 0.000 1.279 122 D CA 0.092 54.086 54.000 -0.010 0.000 0.925 122 D CB 1.896 42.687 40.800 -0.016 0.000 1.261 122 D HN 0.218 nan 8.370 nan 0.000 0.567 123 E N 2.977 123.172 120.200 -0.009 0.000 2.085 123 E HA -0.235 4.116 4.350 0.000 0.000 0.194 123 E C 1.133 177.725 176.600 -0.013 0.000 0.994 123 E CA 1.606 58.001 56.400 -0.009 0.000 0.801 123 E CB -0.761 28.935 29.700 -0.006 0.000 0.743 123 E HN 0.601 nan 8.360 nan 0.000 0.453 124 N N -0.132 118.559 118.700 -0.016 0.000 2.314 124 N HA 0.401 5.141 4.740 0.000 0.000 0.200 124 N C 1.564 177.055 175.510 -0.031 0.000 1.135 124 N CA 0.594 53.632 53.050 -0.020 0.000 0.835 124 N CB 0.574 39.051 38.487 -0.017 0.000 0.989 124 N HN 0.465 nan 8.380 nan 0.000 0.478 125 A N 0.690 123.490 122.820 -0.034 0.000 1.958 125 A HA -0.135 4.185 4.320 0.000 0.000 0.221 125 A C 1.702 179.249 177.584 -0.060 0.000 1.178 125 A CA 1.204 53.211 52.037 -0.052 0.000 0.642 125 A CB -0.517 18.456 19.000 -0.046 0.000 0.816 125 A HN 0.334 nan 8.150 nan 0.000 0.453 126 L N -1.229 119.968 121.223 -0.045 0.000 2.592 126 L HA 0.106 4.446 4.340 0.000 0.000 0.227 126 L C 2.703 179.548 176.870 -0.042 0.000 1.127 126 L CA 0.381 55.193 54.840 -0.046 0.000 0.884 126 L CB -0.588 41.452 42.059 -0.031 0.000 1.065 126 L HN 0.415 nan 8.230 nan 0.000 0.457 127 A N 1.358 124.156 122.820 -0.037 0.000 1.940 127 A HA -0.256 4.065 4.320 0.000 0.000 0.221 127 A C 2.340 179.903 177.584 -0.034 0.000 1.190 127 A CA 2.214 54.233 52.037 -0.031 0.000 0.647 127 A CB -1.138 17.846 19.000 -0.027 0.000 0.821 127 A HN 0.461 nan 8.150 nan 0.000 0.457 128 G N -2.034 106.740 108.800 -0.044 0.000 2.509 128 G HA2 0.006 3.967 3.960 0.000 0.000 0.218 128 G HA3 0.006 3.967 3.960 0.000 0.000 0.218 128 G C 0.575 175.447 174.900 -0.046 0.000 1.124 128 G CA 0.996 46.069 45.100 -0.045 0.000 0.776 128 G HN 0.580 nan 8.290 nan 0.000 0.547 129 N N -0.266 118.404 118.700 -0.050 0.000 3.570 129 N HA -0.017 4.723 4.740 0.000 0.000 0.193 129 N C 0.357 175.838 175.510 -0.049 0.000 1.465 129 N CA -0.350 52.669 53.050 -0.052 0.000 0.791 129 N CB 0.450 38.899 38.487 -0.064 0.000 1.677 129 N HN -0.076 nan 8.380 nan 0.000 0.678 130 E N -0.049 120.129 120.200 -0.036 0.000 2.492 130 E HA -0.118 4.233 4.350 0.000 0.000 0.204 130 E C 0.615 177.201 176.600 -0.022 0.000 1.073 130 E CA 0.848 57.233 56.400 -0.026 0.000 0.887 130 E CB -0.075 29.615 29.700 -0.017 0.000 0.813 130 E HN 0.767 nan 8.360 nan 0.000 0.562 131 E N 0.628 120.806 120.200 -0.036 0.000 2.277 131 E HA 0.500 4.850 4.350 0.000 0.000 0.274 131 E C -0.189 176.391 176.600 -0.034 0.000 1.022 131 E CA -0.449 55.932 56.400 -0.031 0.000 0.853 131 E CB 0.839 30.502 29.700 -0.062 0.000 1.086 131 E HN 0.079 nan 8.360 nan 0.000 0.397 132 L N 3.020 124.248 121.223 0.008 0.000 2.445 132 L HA 0.451 4.791 4.340 0.000 0.000 0.252 132 L C -0.080 176.811 176.870 0.034 0.000 1.105 132 L CA -0.466 54.371 54.840 -0.005 0.000 0.943 132 L CB 0.864 43.001 42.059 0.130 0.000 1.277 132 L HN 0.858 nan 8.230 nan 0.000 0.465 133 T N -1.578 112.950 114.554 -0.043 0.000 2.865 133 T HA 0.726 5.077 4.350 0.000 0.000 0.294 133 T C -0.619 174.046 174.700 -0.058 0.000 1.119 133 T CA -0.779 61.327 62.100 0.010 0.000 1.007 133 T CB 2.639 71.528 68.868 0.035 0.000 1.225 133 T HN -0.096 nan 8.240 nan 0.000 0.515 134 V N 1.518 121.427 119.914 -0.008 0.000 2.443 134 V HA 0.532 4.652 4.120 0.000 0.000 0.293 134 V C -0.526 175.570 176.094 0.003 0.000 1.021 134 V CA -0.763 61.521 62.300 -0.027 0.000 0.848 134 V CB 1.427 33.244 31.823 -0.010 0.000 0.998 134 V HN 0.855 nan 8.190 nan 0.000 0.424 135 K N 5.598 125.967 120.400 -0.052 0.000 2.323 135 K HA 0.701 5.022 4.320 0.000 0.000 0.259 135 K C -1.168 175.523 176.600 0.151 0.000 0.947 135 K CA -0.476 55.764 56.287 -0.079 0.000 0.819 135 K CB 2.458 34.605 32.500 -0.589 0.000 1.109 135 K HN 0.529 nan 8.250 nan 0.000 0.429 136 I N 3.891 124.662 120.570 0.335 0.000 2.404 136 I HA 0.308 4.478 4.170 0.000 0.000 0.293 136 I C -0.502 175.892 176.117 0.462 0.000 0.992 136 I CA -0.770 60.734 61.300 0.340 0.000 1.149 136 I CB 1.630 39.783 38.000 0.255 0.000 1.315 136 I HN 0.549 nan 8.210 nan 0.000 0.446 137 K N 5.075 125.704 120.400 0.382 0.000 2.464 137 K HA 0.723 5.043 4.320 0.000 0.000 0.253 137 K C -1.624 175.160 176.600 0.307 0.000 0.933 137 K CA -0.645 55.853 56.287 0.352 0.000 0.801 137 K CB 1.921 34.553 32.500 0.219 0.000 1.271 137 K HN 0.473 nan 8.250 nan 0.000 0.430 138 C N 1.484 120.951 119.300 0.277 0.000 2.376 138 C HA 0.479 4.939 4.460 0.000 0.000 0.335 138 C C -0.667 174.442 174.990 0.197 0.000 1.229 138 C CA -0.431 58.718 59.018 0.218 0.000 1.867 138 C CB 0.606 28.470 27.740 0.206 0.000 2.319 138 C HN 0.898 nan 8.230 nan 0.000 0.515 139 D N 1.412 121.900 120.400 0.146 0.000 2.443 139 D HA 0.120 4.760 4.640 0.000 0.000 0.281 139 D C 0.847 177.200 176.300 0.089 0.000 1.210 139 D CA -0.198 53.873 54.000 0.118 0.000 0.875 139 D CB 0.422 41.299 40.800 0.127 0.000 1.125 139 D HN 0.621 nan 8.370 nan 0.000 0.503 140 K N 1.376 121.837 120.400 0.102 0.000 2.074 140 K HA -0.155 4.165 4.320 0.000 0.000 0.209 140 K C 1.064 177.704 176.600 0.067 0.000 1.048 140 K CA 1.342 57.681 56.287 0.086 0.000 0.926 140 K CB 0.303 32.861 32.500 0.097 0.000 0.713 140 K HN 0.297 nan 8.250 nan 0.000 0.444 141 E N -0.779 119.461 120.200 0.066 0.000 2.478 141 E HA -0.120 4.231 4.350 0.000 0.000 0.198 141 E C 1.550 178.175 176.600 0.041 0.000 1.046 141 E CA 1.059 57.489 56.400 0.051 0.000 0.870 141 E CB 0.211 29.940 29.700 0.049 0.000 0.818 141 E HN 0.374 nan 8.360 nan 0.000 0.527 142 K N 0.797 121.224 120.400 0.044 0.000 2.402 142 K HA 0.088 4.408 4.320 0.000 0.000 0.203 142 K C 0.668 177.284 176.600 0.027 0.000 1.077 142 K CA 0.465 56.774 56.287 0.037 0.000 1.051 142 K CB 0.027 32.556 32.500 0.048 0.000 0.907 142 K HN 0.151 nan 8.250 nan 0.000 0.554 143 N N -0.202 118.516 118.700 0.029 0.000 2.780 143 N HA -0.131 4.609 4.740 0.000 0.000 0.248 143 N C -0.694 174.810 175.510 -0.010 0.000 1.102 143 N CA 0.835 53.897 53.050 0.020 0.000 0.697 143 N CB -2.073 36.425 38.487 0.018 0.000 1.028 143 N HN 0.524 nan 8.380 nan 0.000 0.554 144 L N -0.414 120.791 121.223 -0.030 0.000 2.354 144 L HA 0.716 5.056 4.340 0.000 0.000 0.269 144 L C -0.358 176.422 176.870 -0.150 0.000 1.005 144 L CA -1.251 53.503 54.840 -0.143 0.000 0.819 144 L CB 1.687 43.588 42.059 -0.264 0.000 1.311 144 L HN 0.055 nan 8.230 nan 0.000 0.423 145 L N 2.028 123.129 121.223 -0.204 0.000 2.356 145 L HA 0.535 4.875 4.340 0.000 0.000 0.277 145 L C -0.969 175.797 176.870 -0.174 0.000 0.996 145 L CA 0.010 54.807 54.840 -0.072 0.000 0.822 145 L CB 1.204 43.291 42.059 0.046 0.000 1.256 145 L HN 0.428 nan 8.230 nan 0.000 0.413 146 H N 4.598 123.732 119.070 0.106 0.000 2.489 146 H HA 0.612 5.168 4.556 0.000 0.000 0.343 146 H C -1.153 174.239 175.328 0.106 0.000 1.086 146 H CA -0.642 55.460 56.048 0.091 0.000 1.198 146 H CB 2.280 32.088 29.762 0.076 0.000 1.490 146 H HN 0.379 nan 8.280 nan 0.000 0.504 147 V N 3.807 123.841 119.914 0.200 0.000 2.376 147 V HA 0.216 4.336 4.120 0.000 0.000 0.287 147 V C 0.033 176.177 176.094 0.085 0.000 1.015 147 V CA -0.509 61.869 62.300 0.130 0.000 0.834 147 V CB 1.632 33.509 31.823 0.090 0.000 1.001 147 V HN 0.778 nan 8.190 nan 0.000 0.428 148 T N 4.041 118.629 114.554 0.057 0.000 2.807 148 T HA 0.605 4.955 4.350 0.000 0.000 0.279 148 T C -0.713 173.958 174.700 -0.047 0.000 0.993 148 T CA -0.578 61.522 62.100 -0.000 0.000 0.970 148 T CB 1.524 70.385 68.868 -0.012 0.000 0.950 148 T HN 0.923 nan 8.240 nan 0.000 0.441 149 D N 0.053 120.409 120.400 -0.072 0.000 2.419 149 D HA 0.464 5.104 4.640 0.000 0.000 0.234 149 D C 0.291 176.516 176.300 -0.124 0.000 1.014 149 D CA -0.827 53.106 54.000 -0.111 0.000 0.919 149 D CB 1.042 41.763 40.800 -0.133 0.000 1.366 149 D HN 0.390 nan 8.370 nan 0.000 0.490 150 T N -1.331 113.132 114.554 -0.150 0.000 3.221 150 T HA 0.528 4.878 4.350 0.000 0.000 0.246 150 T C 0.832 175.431 174.700 -0.168 0.000 0.952 150 T CA -0.635 61.381 62.100 -0.140 0.000 0.994 150 T CB -0.328 68.466 68.868 -0.124 0.000 1.127 150 T HN 0.519 nan 8.240 nan 0.000 0.549 151 G N 0.407 109.100 108.800 -0.179 0.000 2.494 151 G HA2 0.344 4.305 3.960 0.000 0.000 0.270 151 G HA3 0.344 4.305 3.960 0.000 0.000 0.270 151 G C 1.111 175.924 174.900 -0.144 0.000 1.423 151 G CA -0.169 44.816 45.100 -0.191 0.000 1.055 151 G HN 0.242 nan 8.290 nan 0.000 0.536 152 V N 0.111 119.950 119.914 -0.126 0.000 2.469 152 V HA 0.242 4.362 4.120 0.000 0.000 0.251 152 V C 1.623 177.678 176.094 -0.065 0.000 1.064 152 V CA 2.705 64.939 62.300 -0.111 0.000 1.066 152 V CB -1.205 30.587 31.823 -0.051 0.000 0.667 152 V HN 2.119 nan 8.190 nan 0.000 0.461 153 G N -0.316 108.466 108.800 -0.031 0.000 2.782 153 G HA2 -0.226 3.734 3.960 0.000 0.000 0.228 153 G HA3 -0.226 3.734 3.960 0.000 0.000 0.228 153 G C -0.615 174.344 174.900 0.097 0.000 1.372 153 G CA 0.131 45.239 45.100 0.013 0.000 0.862 153 G HN 0.620 nan 8.290 nan 0.000 0.547 154 M N 0.796 120.420 119.600 0.041 0.000 2.386 154 M HA 0.469 4.949 4.480 0.000 0.000 0.293 154 M C 0.692 176.940 176.300 -0.087 0.000 1.120 154 M CA -0.337 54.922 55.300 -0.068 0.000 0.909 154 M CB 2.590 35.096 32.600 -0.157 0.000 1.661 154 M HN 1.120 nan 8.290 nan 0.000 0.452 155 T N -1.671 112.741 114.554 -0.236 0.000 2.726 155 T HA 0.282 4.632 4.350 0.000 0.000 0.294 155 T C 1.041 175.589 174.700 -0.253 0.000 1.013 155 T CA -0.394 61.576 62.100 -0.217 0.000 0.996 155 T CB 1.193 69.891 68.868 -0.284 0.000 1.016 155 T HN 0.855 nan 8.240 nan 0.000 0.529 156 R N 0.502 120.770 120.500 -0.386 0.000 2.083 156 R HA -0.127 4.213 4.340 0.000 0.000 0.237 156 R C 2.793 178.951 176.300 -0.238 0.000 1.137 156 R CA 2.171 57.976 56.100 -0.492 0.000 0.951 156 R CB -1.204 28.651 30.300 -0.742 0.000 0.851 156 R HN 0.921 nan 8.270 nan 0.000 0.434 157 E N 1.200 121.291 120.200 -0.182 0.000 2.110 157 E HA -0.222 4.128 4.350 0.000 0.000 0.193 157 E C 1.706 178.222 176.600 -0.139 0.000 0.988 157 E CA 1.691 58.019 56.400 -0.120 0.000 0.804 157 E CB -0.531 29.114 29.700 -0.091 0.000 0.745 157 E HN 0.744 nan 8.360 nan 0.000 0.458 158 E N -0.295 119.798 120.200 -0.178 0.000 2.208 158 E HA 0.040 4.390 4.350 0.000 0.000 0.193 158 E C 2.284 178.749 176.600 -0.224 0.000 0.988 158 E CA 0.612 56.899 56.400 -0.188 0.000 0.828 158 E CB -0.089 29.485 29.700 -0.210 0.000 0.763 158 E HN 0.475 nan 8.360 nan 0.000 0.478 159 L N 0.481 121.566 121.223 -0.231 0.000 1.994 159 L HA -0.198 4.143 4.340 0.000 0.000 0.208 159 L C 2.438 179.125 176.870 -0.306 0.000 1.071 159 L CA 0.947 55.613 54.840 -0.291 0.000 0.745 159 L CB -0.344 41.625 42.059 -0.151 0.000 0.892 159 L HN 0.072 nan 8.230 nan 0.000 0.431 160 V N 0.255 120.059 119.914 -0.184 0.000 2.295 160 V HA -0.323 3.797 4.120 0.000 0.000 0.246 160 V C 3.039 179.038 176.094 -0.159 0.000 1.049 160 V CA 2.516 64.706 62.300 -0.184 0.000 1.024 160 V CB -1.056 30.624 31.823 -0.238 0.000 0.648 160 V HN 0.551 nan 8.190 nan 0.000 0.447 161 K N 0.275 120.597 120.400 -0.129 0.000 2.025 161 K HA -0.191 4.129 4.320 0.000 0.000 0.207 161 K C 1.833 178.373 176.600 -0.100 0.000 1.049 161 K CA 1.832 58.071 56.287 -0.079 0.000 0.933 161 K CB -1.013 31.446 32.500 -0.067 0.000 0.714 161 K HN 0.588 nan 8.250 nan 0.000 0.438 162 N N 0.491 119.082 118.700 -0.180 0.000 2.188 162 N HA -0.004 4.736 4.740 0.000 0.000 0.184 162 N C 1.725 177.099 175.510 -0.227 0.000 1.018 162 N CA 1.457 54.387 53.050 -0.201 0.000 0.858 162 N CB -0.057 38.265 38.487 -0.276 0.000 0.989 162 N HN 0.437 nan 8.380 nan 0.000 0.426 163 L N -1.211 119.779 121.223 -0.388 0.000 2.354 163 L HA 0.226 4.566 4.340 0.000 0.000 0.212 163 L C 1.894 178.807 176.870 0.072 0.000 1.091 163 L CA 0.705 55.309 54.840 -0.394 0.000 0.828 163 L CB -0.152 41.181 42.059 -1.210 0.000 0.973 163 L HN 0.152 nan 8.230 nan 0.000 0.461 164 G N -0.590 108.156 108.800 -0.090 0.000 3.159 164 G HA2 0.121 4.082 3.960 0.000 0.000 0.232 164 G HA3 0.121 4.082 3.960 0.000 0.000 0.232 164 G C 0.517 175.604 174.900 0.312 0.000 1.116 164 G CA 0.701 45.866 45.100 0.109 0.000 0.767 164 G HN 0.335 nan 8.290 nan 0.000 0.547 165 T N -2.575 112.096 114.554 0.195 0.000 2.812 165 T HA 0.532 4.882 4.350 0.000 0.000 0.294 165 T C -0.793 173.981 174.700 0.124 0.000 1.159 165 T CA -0.781 61.418 62.100 0.165 0.000 1.008 165 T CB 1.817 70.755 68.868 0.117 0.000 1.289 165 T HN -0.197 nan 8.240 nan 0.000 0.514 166 I N 2.591 123.221 120.570 0.100 0.000 2.270 166 I HA 0.300 4.471 4.170 0.000 0.000 0.300 166 I C 1.764 177.919 176.117 0.064 0.000 1.186 166 I CA -0.372 60.977 61.300 0.082 0.000 1.431 166 I CB -0.862 37.180 38.000 0.070 0.000 1.485 166 I HN 0.950 nan 8.210 nan 0.000 0.650 167 A N 7.341 130.192 122.820 0.052 0.000 1.836 167 A HA -0.151 4.169 4.320 0.000 0.000 0.215 167 A C 1.327 178.930 177.584 0.031 0.000 1.214 167 A CA 1.109 53.162 52.037 0.027 0.000 0.636 167 A CB -0.237 18.761 19.000 -0.003 0.000 0.847 167 A HN 0.552 nan 8.150 nan 0.000 0.451 168 K N 0.317 120.739 120.400 0.037 0.000 2.319 168 K HA 0.265 4.585 4.320 0.000 0.000 0.265 168 K C 1.174 177.813 176.600 0.065 0.000 1.000 168 K CA 0.280 56.597 56.287 0.049 0.000 0.943 168 K CB 0.571 33.107 32.500 0.060 0.000 0.950 168 K HN 0.303 nan 8.250 nan 0.000 0.485 169 S N 1.031 116.769 115.700 0.064 0.000 2.419 169 S HA -0.127 4.343 4.470 0.000 0.000 0.235 169 S C 1.844 176.500 174.600 0.093 0.000 1.019 169 S CA 1.391 59.630 58.200 0.066 0.000 0.982 169 S CB -0.230 63.006 63.200 0.059 0.000 0.789 169 S HN 0.901 nan 8.310 nan 0.000 0.490 170 G N 1.135 110.019 108.800 0.140 0.000 2.464 170 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 170 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 170 G C 1.355 176.366 174.900 0.185 0.000 1.138 170 G CA 1.079 46.324 45.100 0.242 0.000 0.793 170 G HN 0.487 nan 8.290 nan 0.000 0.539 171 T N 0.732 115.371 114.554 0.141 0.000 2.788 171 T HA -0.148 4.202 4.350 0.000 0.000 0.268 171 T C 2.650 177.398 174.700 0.080 0.000 1.044 171 T CA 1.558 63.729 62.100 0.119 0.000 1.139 171 T CB -0.248 68.680 68.868 0.100 0.000 0.867 171 T HN 0.362 nan 8.240 nan 0.000 0.454 172 S N 0.812 116.540 115.700 0.045 0.000 2.368 172 S HA -0.171 4.299 4.470 0.000 0.000 0.225 172 S C 2.091 176.655 174.600 -0.059 0.000 1.030 172 S CA 1.591 59.796 58.200 0.008 0.000 0.999 172 S CB -0.292 62.917 63.200 0.014 0.000 0.844 172 S HN 0.602 nan 8.310 nan 0.000 0.459 173 E N -0.529 119.621 120.200 -0.085 0.000 2.051 173 E HA -0.171 4.179 4.350 0.000 0.000 0.192 173 E C 1.886 178.209 176.600 -0.461 0.000 0.991 173 E CA 1.451 57.739 56.400 -0.186 0.000 0.799 173 E CB -0.382 29.279 29.700 -0.066 0.000 0.748 173 E HN 0.690 nan 8.360 nan 0.000 0.449 174 F N 1.358 120.774 119.950 -0.889 0.000 2.126 174 F HA -0.224 4.303 4.527 0.001 0.000 0.299 174 F C 2.031 177.593 175.800 -0.397 0.000 1.096 174 F CA 1.332 58.745 58.000 -0.978 0.000 1.255 174 F CB -0.319 38.227 39.000 -0.756 0.000 0.997 174 F HN 0.030 nan 8.300 nan 0.000 0.479 175 L N 0.464 121.520 121.223 -0.279 0.000 2.042 175 L HA -0.291 4.049 4.340 0.000 0.000 0.210 175 L C 2.256 178.932 176.870 -0.323 0.000 1.076 175 L CA 1.642 56.325 54.840 -0.262 0.000 0.749 175 L CB -0.629 41.407 42.059 -0.038 0.000 0.893 175 L HN 0.265 nan 8.230 nan 0.000 0.432 176 N N -0.306 118.239 118.700 -0.259 0.000 2.171 176 N HA -0.157 4.584 4.740 0.000 0.000 0.184 176 N C 1.723 177.091 175.510 -0.236 0.000 1.021 176 N CA 1.066 53.997 53.050 -0.198 0.000 0.854 176 N CB -0.068 38.340 38.487 -0.132 0.000 0.994 176 N HN 0.351 nan 8.380 nan 0.000 0.426 177 K N 0.558 120.772 120.400 -0.310 0.000 2.057 177 K HA -0.088 4.232 4.320 0.000 0.000 0.207 177 K C 2.021 178.434 176.600 -0.313 0.000 1.049 177 K CA 0.976 57.106 56.287 -0.263 0.000 0.931 177 K CB -0.149 32.203 32.500 -0.246 0.000 0.714 177 K HN 0.034 nan 8.250 nan 0.000 0.440 178 M N 1.095 120.355 119.600 -0.566 0.000 2.080 178 M HA -0.152 4.328 4.480 0.000 0.000 0.260 178 M C 1.870 177.997 176.300 -0.288 0.000 1.068 178 M CA 1.896 56.871 55.300 -0.543 0.000 1.109 178 M CB -0.551 31.448 32.600 -1.001 0.000 1.342 178 M HN 0.007 nan 8.290 nan 0.000 0.405 179 T N 0.282 114.679 114.554 -0.262 0.000 2.746 179 T HA -0.147 4.203 4.350 0.000 0.000 0.267 179 T C 1.690 176.323 174.700 -0.112 0.000 1.039 179 T CA 1.856 63.863 62.100 -0.154 0.000 1.142 179 T CB -0.335 68.453 68.868 -0.132 0.000 0.866 179 T HN 0.541 nan 8.240 nan 0.000 0.444 180 E N 0.961 121.092 120.200 -0.115 0.000 2.046 180 E HA 0.012 4.363 4.350 0.000 0.000 0.190 180 E C 2.646 179.208 176.600 -0.062 0.000 0.982 180 E CA 0.853 57.208 56.400 -0.076 0.000 0.800 180 E CB -0.225 29.434 29.700 -0.068 0.000 0.756 180 E HN 0.460 nan 8.360 nan 0.000 0.449 181 A N 1.229 124.005 122.820 -0.074 0.000 1.908 181 A HA -0.291 4.030 4.320 0.000 0.000 0.218 181 A C 2.094 179.657 177.584 -0.035 0.000 1.181 181 A CA 1.758 53.768 52.037 -0.045 0.000 0.627 181 A CB -0.554 18.420 19.000 -0.043 0.000 0.818 181 A HN 0.197 nan 8.150 nan 0.000 0.445 182 Q N -0.749 119.021 119.800 -0.051 0.000 2.224 182 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 182 Q C 1.983 177.967 176.000 -0.027 0.000 0.970 182 Q CA 1.587 57.370 55.803 -0.033 0.000 0.865 182 Q CB -0.070 28.643 28.738 -0.043 0.000 0.922 182 Q HN 0.847 nan 8.270 nan 0.000 0.445 183 E N -0.265 119.914 120.200 -0.035 0.000 2.112 183 E HA -0.141 4.210 4.350 0.000 0.000 0.190 183 E C 0.387 176.975 176.600 -0.019 0.000 0.979 183 E CA 1.166 57.550 56.400 -0.028 0.000 0.814 183 E CB 0.271 29.950 29.700 -0.034 0.000 0.762 183 E HN 0.337 nan 8.360 nan 0.000 0.460 184 D N -0.597 119.792 120.400 -0.018 0.000 2.388 184 D HA 0.129 4.769 4.640 0.000 0.000 0.221 184 D C 0.719 177.017 176.300 -0.003 0.000 1.133 184 D CA 0.662 54.656 54.000 -0.010 0.000 0.831 184 D CB 0.776 41.570 40.800 -0.011 0.000 0.962 184 D HN 0.382 nan 8.370 nan 0.000 0.502 185 G N 1.491 110.290 108.800 -0.002 0.000 2.168 185 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 185 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 185 G C 0.277 175.184 174.900 0.012 0.000 0.997 185 G CA 0.072 45.175 45.100 0.006 0.000 0.708 185 G HN 0.366 nan 8.290 nan 0.000 0.520 186 Q N 0.138 119.944 119.800 0.010 0.000 2.306 186 Q HA 0.511 4.851 4.340 0.000 0.000 0.241 186 Q C 0.694 176.710 176.000 0.027 0.000 0.948 186 Q CA -0.023 55.791 55.803 0.018 0.000 0.886 186 Q CB 1.250 29.996 28.738 0.014 0.000 1.227 186 Q HN 0.228 nan 8.270 nan 0.000 0.457 187 S N 0.257 115.980 115.700 0.038 0.000 2.558 187 S HA -0.003 4.467 4.470 0.000 0.000 0.288 187 S C 0.841 175.478 174.600 0.062 0.000 1.318 187 S CA 0.344 58.575 58.200 0.052 0.000 1.056 187 S CB 0.297 63.531 63.200 0.058 0.000 0.853 187 S HN 0.749 nan 8.310 nan 0.000 0.505 188 T N 0.188 114.787 114.554 0.075 0.000 2.969 188 T HA 0.048 4.398 4.350 0.000 0.000 0.250 188 T C 1.942 176.730 174.700 0.147 0.000 1.021 188 T CA 0.430 62.590 62.100 0.099 0.000 1.003 188 T CB -0.457 68.461 68.868 0.083 0.000 1.040 188 T HN 0.637 nan 8.240 nan 0.000 0.492 189 S N 2.184 117.958 115.700 0.123 0.000 2.400 189 S HA -0.164 4.306 4.470 0.000 0.000 0.232 189 S C 1.737 176.416 174.600 0.131 0.000 1.025 189 S CA 1.168 59.442 58.200 0.123 0.000 0.993 189 S CB -0.478 62.778 63.200 0.094 0.000 0.808 189 S HN 0.456 nan 8.310 nan 0.000 0.478 190 E N 1.658 121.934 120.200 0.128 0.000 2.107 190 E HA 0.141 4.492 4.350 0.000 0.000 0.191 190 E C 2.005 178.714 176.600 0.181 0.000 0.982 190 E CA 0.767 57.242 56.400 0.124 0.000 0.809 190 E CB -0.565 29.196 29.700 0.100 0.000 0.756 190 E HN 0.481 nan 8.360 nan 0.000 0.459 191 L N 0.227 121.603 121.223 0.255 0.000 2.083 191 L HA -0.162 4.178 4.340 0.000 0.000 0.209 191 L C 2.197 179.432 176.870 0.609 0.000 1.083 191 L CA 0.944 56.053 54.840 0.449 0.000 0.752 191 L CB -0.314 41.972 42.059 0.377 0.000 0.899 191 L HN 0.187 nan 8.230 nan 0.000 0.433 192 I N -0.459 120.387 120.570 0.459 0.000 2.179 192 I HA -0.238 3.933 4.170 0.000 0.000 0.242 192 I C 2.571 178.753 176.117 0.107 0.000 1.088 192 I CA 1.594 63.043 61.300 0.247 0.000 1.357 192 I CB -0.793 37.316 38.000 0.181 0.000 1.051 192 I HN 0.270 nan 8.210 nan 0.000 0.409 193 G N -0.302 108.561 108.800 0.104 0.000 2.408 193 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 193 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 193 G C 1.562 176.473 174.900 0.017 0.000 1.150 193 G CA 0.294 45.418 45.100 0.040 0.000 0.776 193 G HN 0.400 nan 8.290 nan 0.000 0.542 194 Q N -0.693 119.128 119.800 0.036 0.000 2.084 194 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 194 Q C 1.776 177.592 176.000 -0.307 0.000 0.978 194 Q CA 1.090 56.809 55.803 -0.138 0.000 0.844 194 Q CB -0.161 28.474 28.738 -0.171 0.000 0.898 194 Q HN 0.580 nan 8.270 nan 0.000 0.426 195 F N -0.657 119.324 119.950 0.052 0.000 2.765 195 F HA 0.251 4.779 4.527 0.000 0.000 0.302 195 F C 1.217 176.968 175.800 -0.081 0.000 1.111 195 F CA 0.336 58.343 58.000 0.011 0.000 1.359 195 F CB 0.479 39.533 39.000 0.089 0.000 1.097 195 F HN 0.072 nan 8.300 nan 0.000 0.577 196 G N 1.291 110.098 108.800 0.011 0.000 2.356 196 G HA2 -0.255 3.705 3.960 0.000 0.000 0.296 196 G HA3 -0.255 3.705 3.960 0.000 0.000 0.296 196 G C 0.539 175.403 174.900 -0.060 0.000 1.022 196 G CA 0.628 45.708 45.100 -0.034 0.000 0.961 196 G HN 0.593 nan 8.290 nan 0.000 0.510 197 V N -2.814 117.026 119.914 -0.123 0.000 3.121 197 V HA 0.646 4.766 4.120 0.000 0.000 0.344 197 V C 1.853 177.928 176.094 -0.031 0.000 1.390 197 V CA 1.028 63.256 62.300 -0.119 0.000 1.177 197 V CB 0.284 31.867 31.823 -0.401 0.000 1.163 197 V HN 0.700 nan 8.190 nan 0.000 0.484 198 G N 0.229 109.005 108.800 -0.040 0.000 2.559 198 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 198 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 198 G C 1.089 175.973 174.900 -0.026 0.000 1.126 198 G CA 0.827 45.919 45.100 -0.013 0.000 0.778 198 G HN 0.577 nan 8.290 nan 0.000 0.543 199 F N 1.412 121.216 119.950 -0.243 0.000 2.115 199 F HA -0.222 4.305 4.527 0.000 0.000 0.300 199 F C 2.207 177.790 175.800 -0.362 0.000 1.092 199 F CA 1.296 59.068 58.000 -0.380 0.000 1.245 199 F CB -0.310 38.321 39.000 -0.615 0.000 0.995 199 F HN 0.248 nan 8.300 nan 0.000 0.481 200 Y N 0.567 120.760 120.300 -0.179 0.000 2.483 200 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 200 Y C 2.832 178.654 175.900 -0.129 0.000 1.143 200 Y CA 1.072 59.075 58.100 -0.163 0.000 1.289 200 Y CB -1.381 37.117 38.460 0.062 0.000 0.983 200 Y HN 0.247 nan 8.280 nan 0.000 0.556 201 S N -0.492 115.193 115.700 -0.024 0.000 2.507 201 S HA -0.088 4.382 4.470 0.000 0.000 0.235 201 S C 2.165 176.696 174.600 -0.115 0.000 0.988 201 S CA 0.481 58.686 58.200 0.009 0.000 0.944 201 S CB -0.529 62.703 63.200 0.053 0.000 0.762 201 S HN 0.371 nan 8.310 nan 0.000 0.526 202 A N 0.972 123.585 122.820 -0.345 0.000 2.070 202 A HA 0.120 4.440 4.320 0.000 0.000 0.220 202 A C 1.585 178.840 177.584 -0.549 0.000 1.159 202 A CA 0.945 52.657 52.037 -0.542 0.000 0.656 202 A CB -1.001 17.564 19.000 -0.725 0.000 0.800 202 A HN 0.557 nan 8.150 nan 0.000 0.453 203 F N -0.263 119.544 119.950 -0.238 0.000 2.699 203 F HA 0.044 4.571 4.527 0.000 0.000 0.298 203 F C 1.758 177.478 175.800 -0.134 0.000 1.154 203 F CA 0.437 58.345 58.000 -0.154 0.000 1.457 203 F CB -0.392 38.562 39.000 -0.076 0.000 1.106 203 F HN 0.127 nan 8.300 nan 0.000 0.585 204 L N -0.533 120.678 121.223 -0.020 0.000 2.217 204 L HA -0.113 4.227 4.340 0.000 0.000 0.211 204 L C 1.998 178.783 176.870 -0.141 0.000 1.107 204 L CA 0.960 55.774 54.840 -0.043 0.000 0.783 204 L CB -0.318 41.715 42.059 -0.044 0.000 0.919 204 L HN 0.165 nan 8.230 nan 0.000 0.442 205 V N -5.166 114.557 119.914 -0.318 0.000 3.477 205 V HA 0.544 4.664 4.120 0.000 0.000 0.297 205 V C 0.480 176.401 176.094 -0.288 0.000 1.433 205 V CA -0.027 62.055 62.300 -0.364 0.000 1.052 205 V CB 0.071 31.439 31.823 -0.760 0.000 0.895 205 V HN 0.098 nan 8.190 nan 0.000 0.438 206 A N -0.156 122.520 122.820 -0.239 0.000 2.386 206 A HA 0.701 5.022 4.320 0.000 0.000 0.311 206 A C 0.154 177.757 177.584 0.032 0.000 1.068 206 A CA -0.190 51.756 52.037 -0.152 0.000 0.743 206 A CB 1.478 20.314 19.000 -0.274 0.000 1.258 206 A HN 0.108 nan 8.150 nan 0.000 0.429 207 D N 0.080 120.511 120.400 0.051 0.000 2.289 207 D HA 0.063 4.703 4.640 0.000 0.000 0.207 207 D C 0.187 176.597 176.300 0.182 0.000 0.966 207 D CA 1.358 55.427 54.000 0.115 0.000 0.868 207 D CB 0.424 41.263 40.800 0.064 0.000 0.943 207 D HN 0.472 nan 8.370 nan 0.000 0.514 208 K N 0.118 120.599 120.400 0.135 0.000 2.525 208 K HA 0.390 4.711 4.320 0.000 0.000 0.254 208 K C -1.778 174.870 176.600 0.080 0.000 0.934 208 K CA -0.562 55.828 56.287 0.171 0.000 0.802 208 K CB 2.216 34.783 32.500 0.112 0.000 1.295 208 K HN -0.335 nan 8.250 nan 0.000 0.433 209 V N 5.403 125.399 119.914 0.136 0.000 2.540 209 V HA 0.593 4.714 4.120 0.000 0.000 0.302 209 V C -0.513 175.777 176.094 0.327 0.000 1.035 209 V CA -0.712 61.638 62.300 0.083 0.000 0.873 209 V CB 1.486 33.218 31.823 -0.152 0.000 0.992 209 V HN 0.702 nan 8.190 nan 0.000 0.428 210 I N 4.389 125.120 120.570 0.268 0.000 2.465 210 I HA 0.558 4.729 4.170 0.000 0.000 0.291 210 I C -0.742 175.559 176.117 0.306 0.000 1.014 210 I CA -0.733 60.758 61.300 0.317 0.000 1.093 210 I CB 2.254 40.371 38.000 0.196 0.000 1.267 210 I HN 0.275 nan 8.210 nan 0.000 0.431 211 V N 4.688 124.819 119.914 0.361 0.000 2.407 211 V HA 0.425 4.545 4.120 0.000 0.000 0.291 211 V C -0.206 175.973 176.094 0.140 0.000 1.018 211 V CA -0.443 61.950 62.300 0.155 0.000 0.842 211 V CB 1.739 33.505 31.823 -0.095 0.000 0.996 211 V HN 0.728 nan 8.190 nan 0.000 0.426 212 T N 3.628 118.237 114.554 0.091 0.000 2.771 212 T HA 0.593 4.943 4.350 0.000 0.000 0.281 212 T C -0.229 174.492 174.700 0.036 0.000 0.982 212 T CA -0.304 61.844 62.100 0.081 0.000 0.978 212 T CB 1.459 70.370 68.868 0.071 0.000 0.930 212 T HN 0.622 nan 8.240 nan 0.000 0.447 213 S N 1.861 117.590 115.700 0.048 0.000 2.546 213 S HA 0.710 5.180 4.470 0.000 0.000 0.274 213 S C -1.564 173.070 174.600 0.057 0.000 1.121 213 S CA -0.822 57.390 58.200 0.019 0.000 0.887 213 S CB 1.352 64.536 63.200 -0.027 0.000 1.094 213 S HN 0.555 nan 8.310 nan 0.000 0.474 214 K N 2.669 123.092 120.400 0.038 0.000 2.545 214 K HA 0.406 4.727 4.320 0.000 0.000 0.252 214 K C -1.504 175.132 176.600 0.059 0.000 0.948 214 K CA -0.532 55.789 56.287 0.057 0.000 0.827 214 K CB 0.740 33.253 32.500 0.021 0.000 1.128 214 K HN 0.773 nan 8.250 nan 0.000 0.429 215 H N 3.485 122.547 119.070 -0.013 0.000 2.499 215 H HA 0.338 4.895 4.556 0.000 0.000 0.340 215 H C 0.071 175.390 175.328 -0.016 0.000 1.148 215 H CA -0.380 55.651 56.048 -0.028 0.000 1.215 215 H CB 1.597 31.337 29.762 -0.038 0.000 1.529 215 H HN 0.641 nan 8.280 nan 0.000 0.510 216 N N 2.183 120.668 118.700 -0.358 0.000 2.272 216 N HA -0.154 4.586 4.740 0.000 0.000 0.185 216 N C 0.392 175.939 175.510 0.060 0.000 1.014 216 N CA 0.839 53.802 53.050 -0.145 0.000 0.870 216 N CB 0.092 38.447 38.487 -0.220 0.000 0.975 216 N HN 0.541 nan 8.380 nan 0.000 0.433 217 N N 0.521 119.427 118.700 0.343 0.000 2.268 217 N HA 0.035 4.776 4.740 0.000 0.000 0.204 217 N C -0.584 175.017 175.510 0.152 0.000 1.124 217 N CA 0.222 53.413 53.050 0.235 0.000 0.838 217 N CB 0.590 39.209 38.487 0.220 0.000 0.994 217 N HN 0.237 nan 8.380 nan 0.000 0.489 218 D N -1.306 119.190 120.400 0.159 0.000 2.665 218 D HA 0.189 4.829 4.640 0.000 0.000 0.287 218 D C -0.620 175.765 176.300 0.141 0.000 1.266 218 D CA -0.347 53.728 54.000 0.125 0.000 0.830 218 D CB 1.044 41.893 40.800 0.083 0.000 1.356 218 D HN 0.029 nan 8.370 nan 0.000 0.437 219 T N -1.612 113.053 114.554 0.185 0.000 2.847 219 T HA 0.428 4.779 4.350 0.000 0.000 0.279 219 T C 0.323 175.138 174.700 0.191 0.000 0.984 219 T CA -0.673 61.503 62.100 0.126 0.000 0.988 219 T CB 0.847 69.741 68.868 0.044 0.000 1.040 219 T HN 0.357 nan 8.240 nan 0.000 0.528 220 Q N 0.706 120.542 119.800 0.060 0.000 2.313 220 Q HA 0.231 4.571 4.340 0.000 0.000 0.266 220 Q C -1.101 174.893 176.000 -0.011 0.000 0.989 220 Q CA 0.066 55.913 55.803 0.073 0.000 0.890 220 Q CB 0.184 28.929 28.738 0.013 0.000 1.200 220 Q HN 0.794 nan 8.270 nan 0.000 0.396 221 H N 2.037 121.131 119.070 0.040 0.000 2.894 221 H HA 0.583 5.140 4.556 0.001 0.000 0.368 221 H C -0.964 174.413 175.328 0.081 0.000 1.181 221 H CA -0.618 55.468 56.048 0.062 0.000 1.146 221 H CB 1.394 31.198 29.762 0.071 0.000 1.839 221 H HN 0.544 nan 8.280 nan 0.000 0.557 222 I N 0.875 121.588 120.570 0.239 0.000 2.498 222 I HA 0.195 4.365 4.170 0.000 0.000 0.290 222 I C -1.180 175.117 176.117 0.299 0.000 1.032 222 I CA -0.603 60.828 61.300 0.219 0.000 1.073 222 I CB 1.785 39.876 38.000 0.151 0.000 1.251 222 I HN 0.445 nan 8.210 nan 0.000 0.426 223 W N 6.901 128.252 121.300 0.085 0.000 2.606 223 W HA 0.604 5.264 4.660 0.001 0.000 0.332 223 W C -0.896 175.701 176.519 0.130 0.000 1.052 223 W CA -0.147 57.255 57.345 0.095 0.000 1.223 223 W CB 1.422 30.871 29.460 -0.019 0.000 1.383 223 W HN 0.530 nan 8.180 nan 0.000 0.524 224 E N 3.352 123.462 120.200 -0.150 0.000 2.343 224 E HA 0.680 5.030 4.350 0.000 0.000 0.278 224 E C -1.471 174.870 176.600 -0.432 0.000 0.910 224 E CA -1.000 55.339 56.400 -0.102 0.000 0.757 224 E CB 2.018 31.735 29.700 0.029 0.000 1.218 224 E HN 0.277 nan 8.360 nan 0.000 0.435 225 S N 0.981 116.586 115.700 -0.159 0.000 2.543 225 S HA 0.348 4.818 4.470 0.000 0.000 0.274 225 S C -1.363 173.432 174.600 0.325 0.000 1.149 225 S CA -0.309 57.894 58.200 0.005 0.000 0.866 225 S CB 1.030 64.209 63.200 -0.036 0.000 1.111 225 S HN 0.685 nan 8.310 nan 0.000 0.457 226 D N 1.729 122.275 120.400 0.243 0.000 2.424 226 D HA 0.177 4.817 4.640 0.000 0.000 0.220 226 D C 0.960 177.245 176.300 -0.025 0.000 1.150 226 D CA 0.770 54.903 54.000 0.222 0.000 0.831 226 D CB -0.050 40.816 40.800 0.111 0.000 0.981 226 D HN 1.224 nan 8.370 nan 0.000 0.500 227 S N -0.389 115.242 115.700 -0.114 0.000 2.319 227 S HA -0.298 4.172 4.470 0.000 0.000 0.253 227 S C 0.620 175.179 174.600 -0.068 0.000 1.235 227 S CA 1.033 58.932 58.200 -0.502 0.000 1.388 227 S CB -2.809 59.663 63.200 -1.213 0.000 1.723 227 S HN 0.421 nan 8.310 nan 0.000 0.611 228 N N 2.570 121.317 118.700 0.078 0.000 2.336 228 N HA 0.329 5.069 4.740 0.000 0.000 0.189 228 N C 0.075 175.712 175.510 0.212 0.000 1.113 228 N CA 0.614 53.729 53.050 0.109 0.000 0.858 228 N CB 0.245 38.755 38.487 0.039 0.000 0.970 228 N HN 0.983 nan 8.380 nan 0.000 0.471 229 E N -0.387 120.008 120.200 0.324 0.000 2.383 229 E HA 0.157 4.507 4.350 0.000 0.000 0.274 229 E C -1.620 175.017 176.600 0.063 0.000 1.205 229 E CA -1.006 55.474 56.400 0.133 0.000 0.912 229 E CB 0.466 30.163 29.700 -0.005 0.000 1.345 229 E HN -0.008 nan 8.360 nan 0.000 0.413 230 F N -0.305 119.446 119.950 -0.332 0.000 2.645 230 F HA 0.872 5.399 4.527 0.000 0.000 0.310 230 F C -1.037 174.588 175.800 -0.293 0.000 1.102 230 F CA -0.238 57.438 58.000 -0.540 0.000 0.952 230 F CB 1.997 40.360 39.000 -1.061 0.000 1.326 230 F HN 0.780 nan 8.300 nan 0.000 0.456 231 S N 1.429 117.066 115.700 -0.105 0.000 2.595 231 S HA 0.875 5.345 4.470 0.000 0.000 0.281 231 S C -1.769 172.914 174.600 0.138 0.000 1.117 231 S CA -0.585 57.646 58.200 0.051 0.000 0.873 231 S CB 1.669 64.864 63.200 -0.009 0.000 1.108 231 S HN 1.798 nan 8.310 nan 0.000 0.477 232 V N 2.492 122.570 119.914 0.273 0.000 2.760 232 V HA 0.843 4.963 4.120 0.000 0.000 0.309 232 V C -1.300 174.944 176.094 0.250 0.000 1.077 232 V CA -0.915 61.560 62.300 0.293 0.000 0.910 232 V CB 1.318 33.356 31.823 0.358 0.000 1.008 232 V HN 1.192 nan 8.190 nan 0.000 0.424 233 I N 3.795 124.499 120.570 0.224 0.000 2.894 233 I HA 0.951 5.121 4.170 0.000 0.000 0.302 233 I C 0.036 176.224 176.117 0.118 0.000 1.188 233 I CA -1.021 60.374 61.300 0.158 0.000 1.014 233 I CB 2.107 40.158 38.000 0.085 0.000 1.242 233 I HN 0.825 nan 8.210 nan 0.000 0.430 234 A N 2.697 125.508 122.820 -0.014 0.000 2.462 234 A HA 0.156 4.476 4.320 0.000 0.000 0.243 234 A C -0.110 177.372 177.584 -0.171 0.000 1.076 234 A CA -0.025 51.802 52.037 -0.350 0.000 0.773 234 A CB 0.111 18.935 19.000 -0.293 0.000 1.010 234 A HN 0.813 nan 8.150 nan 0.000 0.493 235 D N 3.041 123.332 120.400 -0.182 0.000 2.358 235 D HA 0.146 4.786 4.640 0.000 0.000 0.258 235 D C -1.170 175.092 176.300 -0.064 0.000 1.223 235 D CA -1.448 52.511 54.000 -0.068 0.000 0.886 235 D CB 1.059 41.835 40.800 -0.040 0.000 1.120 235 D HN 0.300 nan 8.370 nan 0.000 0.482 236 P HA -0.054 nan 4.420 nan 0.000 0.230 236 P C 0.750 178.034 177.300 -0.026 0.000 1.158 236 P CA 0.401 63.483 63.100 -0.031 0.000 0.769 236 P CB 0.360 32.049 31.700 -0.017 0.000 0.807 237 R N -0.235 120.251 120.500 -0.024 0.000 2.323 237 R HA 0.240 4.580 4.340 0.000 0.000 0.198 237 R C 1.374 177.659 176.300 -0.026 0.000 0.988 237 R CA 0.473 56.560 56.100 -0.022 0.000 1.041 237 R CB -0.438 29.851 30.300 -0.019 0.000 0.926 237 R HN 0.211 nan 8.270 nan 0.000 0.476 238 G N 1.790 110.571 108.800 -0.033 0.000 2.645 238 G HA2 -0.351 3.609 3.960 0.000 0.000 0.239 238 G HA3 -0.351 3.609 3.960 0.000 0.000 0.239 238 G C -0.615 174.268 174.900 -0.027 0.000 1.331 238 G CA -0.186 44.895 45.100 -0.032 0.000 0.890 238 G HN 0.421 nan 8.290 nan 0.000 0.572 239 N N 0.893 119.580 118.700 -0.021 0.000 2.549 239 N HA 0.371 5.111 4.740 0.000 0.000 0.267 239 N C 1.573 177.070 175.510 -0.021 0.000 1.182 239 N CA 1.034 54.074 53.050 -0.016 0.000 1.019 239 N CB 0.317 38.797 38.487 -0.012 0.000 1.380 239 N HN 0.961 nan 8.380 nan 0.000 0.505 240 T N -0.182 114.358 114.554 -0.024 0.000 3.014 240 T HA 0.113 4.464 4.350 0.000 0.000 0.250 240 T C 1.575 176.253 174.700 -0.037 0.000 1.060 240 T CA 0.114 62.196 62.100 -0.031 0.000 1.040 240 T CB -0.097 68.750 68.868 -0.036 0.000 0.971 240 T HN 0.327 nan 8.240 nan 0.000 0.497 241 L N 0.532 121.736 121.223 -0.032 0.000 2.270 241 L HA 0.335 4.675 4.340 0.000 0.000 0.210 241 L C 2.501 179.345 176.870 -0.044 0.000 1.104 241 L CA 0.912 55.728 54.840 -0.040 0.000 0.804 241 L CB -0.690 41.350 42.059 -0.032 0.000 0.937 241 L HN 0.618 nan 8.230 nan 0.000 0.450 242 G N 0.418 109.197 108.800 -0.036 0.000 3.909 242 G HA2 -0.321 3.640 3.960 0.000 0.000 0.218 242 G HA3 -0.321 3.640 3.960 0.000 0.000 0.218 242 G C 0.530 175.403 174.900 -0.045 0.000 1.404 242 G CA 0.314 45.390 45.100 -0.040 0.000 0.905 242 G HN 0.333 nan 8.290 nan 0.000 0.589 243 R N 0.003 120.469 120.500 -0.056 0.000 2.633 243 R HA 0.549 4.889 4.340 0.000 0.000 0.255 243 R C -0.016 176.239 176.300 -0.074 0.000 1.106 243 R CA 0.696 56.755 56.100 -0.069 0.000 0.959 243 R CB 0.806 31.050 30.300 -0.093 0.000 1.259 243 R HN 2.249 nan 8.270 nan 0.000 0.453 244 G N 0.923 109.682 108.800 -0.068 0.000 2.293 244 G HA2 0.065 4.026 3.960 0.000 0.000 0.282 244 G HA3 0.065 4.026 3.960 0.000 0.000 0.282 244 G C -1.528 173.337 174.900 -0.059 0.000 1.299 244 G CA -0.408 44.646 45.100 -0.077 0.000 1.018 244 G HN 0.578 nan 8.290 nan 0.000 0.478 245 T N 0.247 114.761 114.554 -0.068 0.000 2.956 245 T HA 0.700 5.051 4.350 0.000 0.000 0.312 245 T C -0.810 173.867 174.700 -0.038 0.000 1.151 245 T CA -0.194 61.871 62.100 -0.059 0.000 1.024 245 T CB 1.980 70.790 68.868 -0.096 0.000 1.140 245 T HN 0.768 nan 8.240 nan 0.000 0.473 246 T N 3.429 117.979 114.554 -0.007 0.000 2.807 246 T HA 0.554 4.904 4.350 0.000 0.000 0.279 246 T C -0.401 174.338 174.700 0.065 0.000 0.993 246 T CA -0.672 61.450 62.100 0.037 0.000 0.970 246 T CB 0.583 69.484 68.868 0.055 0.000 0.950 246 T HN 0.347 nan 8.240 nan 0.000 0.441 247 I N 3.570 124.191 120.570 0.086 0.000 2.330 247 I HA 0.321 4.491 4.170 0.000 0.000 0.289 247 I C 0.388 176.580 176.117 0.126 0.000 1.001 247 I CA -0.461 60.903 61.300 0.105 0.000 1.193 247 I CB 1.041 39.103 38.000 0.102 0.000 1.345 247 I HN 0.550 nan 8.210 nan 0.000 0.461 248 T N 7.574 122.200 114.554 0.121 0.000 2.770 248 T HA 0.567 4.918 4.350 0.000 0.000 0.283 248 T C 0.083 174.759 174.700 -0.039 0.000 0.988 248 T CA -0.457 61.665 62.100 0.037 0.000 0.957 248 T CB 1.228 70.161 68.868 0.108 0.000 0.930 248 T HN 0.248 nan 8.240 nan 0.000 0.443 249 L N 3.532 124.681 121.223 -0.123 0.000 2.287 249 L HA 0.513 4.853 4.340 0.000 0.000 0.287 249 L C -0.211 176.579 176.870 -0.134 0.000 1.022 249 L CA -1.122 53.630 54.840 -0.146 0.000 0.814 249 L CB 1.543 43.478 42.059 -0.206 0.000 1.217 249 L HN 0.337 nan 8.230 nan 0.000 0.420 250 V N 5.375 125.236 119.914 -0.088 0.000 2.339 250 V HA 0.203 4.323 4.120 0.000 0.000 0.261 250 V C 0.599 176.658 176.094 -0.058 0.000 1.058 250 V CA -0.347 61.922 62.300 -0.052 0.000 0.897 250 V CB 0.788 32.607 31.823 -0.006 0.000 1.052 250 V HN 0.533 nan 8.190 nan 0.000 0.480 251 L N 4.794 125.982 121.223 -0.059 0.000 2.456 251 L HA 0.239 4.579 4.340 0.000 0.000 0.272 251 L C 0.883 177.743 176.870 -0.017 0.000 1.189 251 L CA -0.038 54.769 54.840 -0.054 0.000 0.846 251 L CB 0.253 42.304 42.059 -0.014 0.000 1.111 251 L HN 0.530 nan 8.230 nan 0.000 0.475 252 K N 1.282 121.670 120.400 -0.020 0.000 2.276 252 K HA -0.045 4.276 4.320 0.000 0.000 0.259 252 K C 0.826 177.439 176.600 0.022 0.000 1.001 252 K CA -0.307 55.983 56.287 0.006 0.000 0.927 252 K CB 0.675 33.177 32.500 0.003 0.000 0.969 252 K HN 0.450 nan 8.250 nan 0.000 0.490 253 E N 2.026 122.241 120.200 0.024 0.000 2.038 253 E HA -0.220 4.130 4.350 0.000 0.000 0.195 253 E C 0.935 177.553 176.600 0.030 0.000 1.000 253 E CA 1.858 58.274 56.400 0.026 0.000 0.803 253 E CB -0.016 29.698 29.700 0.023 0.000 0.750 253 E HN 0.552 nan 8.360 nan 0.000 0.448 254 E N -0.286 119.932 120.200 0.029 0.000 2.396 254 E HA -0.066 4.284 4.350 0.000 0.000 0.200 254 E C 1.101 177.730 176.600 0.049 0.000 1.023 254 E CA 1.094 57.512 56.400 0.030 0.000 0.857 254 E CB -0.192 29.522 29.700 0.025 0.000 0.775 254 E HN 0.355 nan 8.360 nan 0.000 0.525 255 A N 0.434 123.300 122.820 0.076 0.000 2.465 255 A HA 0.141 4.461 4.320 0.000 0.000 0.255 255 A C 1.745 179.435 177.584 0.177 0.000 1.274 255 A CA 0.281 52.424 52.037 0.177 0.000 0.920 255 A CB -0.234 18.877 19.000 0.183 0.000 1.033 255 A HN 0.200 nan 8.150 nan 0.000 0.516 256 S N 0.092 115.840 115.700 0.080 0.000 2.462 256 S HA -0.246 4.225 4.470 0.000 0.000 0.243 256 S C 1.423 176.047 174.600 0.040 0.000 1.003 256 S CA 1.433 59.671 58.200 0.064 0.000 0.970 256 S CB -0.440 62.783 63.200 0.037 0.000 0.762 256 S HN 0.563 nan 8.310 nan 0.000 0.510 257 D N 0.866 121.243 120.400 -0.038 0.000 2.182 257 D HA -0.129 4.511 4.640 0.000 0.000 0.201 257 D C 1.015 177.220 176.300 -0.158 0.000 0.986 257 D CA 1.112 55.020 54.000 -0.153 0.000 0.847 257 D CB -0.207 40.409 40.800 -0.306 0.000 0.942 257 D HN 0.659 nan 8.370 nan 0.000 0.467 258 Y N 0.095 120.438 120.300 0.072 0.000 2.632 258 Y HA 0.024 4.574 4.550 0.000 0.000 0.301 258 Y C 2.071 178.030 175.900 0.098 0.000 1.172 258 Y CA 0.079 58.245 58.100 0.110 0.000 1.328 258 Y CB -0.004 38.549 38.460 0.154 0.000 1.016 258 Y HN -0.021 nan 8.280 nan 0.000 0.529 259 L N -0.765 120.563 121.223 0.175 0.000 2.529 259 L HA 0.049 4.390 4.340 0.000 0.000 0.223 259 L C 0.532 177.474 176.870 0.120 0.000 1.113 259 L CA 0.188 55.112 54.840 0.141 0.000 0.861 259 L CB 0.027 42.147 42.059 0.103 0.000 1.012 259 L HN -0.030 nan 8.230 nan 0.000 0.461 260 E N 1.427 121.680 120.200 0.088 0.000 2.166 260 E HA 0.079 4.429 4.350 0.000 0.000 0.279 260 E C 1.129 177.778 176.600 0.083 0.000 1.095 260 E CA 0.004 56.444 56.400 0.066 0.000 0.888 260 E CB 1.400 31.112 29.700 0.020 0.000 1.041 260 E HN 0.239 nan 8.360 nan 0.000 0.414 261 L N 2.080 123.361 121.223 0.097 0.000 2.064 261 L HA -0.305 4.035 4.340 0.000 0.000 0.216 261 L C 1.918 178.831 176.870 0.072 0.000 1.077 261 L CA 1.698 56.601 54.840 0.104 0.000 0.766 261 L CB -0.269 41.848 42.059 0.098 0.000 0.890 261 L HN 0.487 nan 8.230 nan 0.000 0.435 262 D N -0.869 119.555 120.400 0.039 0.000 2.144 262 D HA -0.158 4.483 4.640 0.000 0.000 0.199 262 D C 2.000 178.309 176.300 0.016 0.000 0.984 262 D CA 1.582 55.593 54.000 0.018 0.000 0.834 262 D CB 0.183 40.983 40.800 -0.001 0.000 0.955 262 D HN 0.165 nan 8.370 nan 0.000 0.465 263 T N -0.102 114.461 114.554 0.016 0.000 2.737 263 T HA -0.097 4.253 4.350 0.000 0.000 0.265 263 T C 1.832 176.565 174.700 0.055 0.000 1.038 263 T CA 0.603 62.705 62.100 0.003 0.000 1.144 263 T CB -0.194 68.644 68.868 -0.049 0.000 0.866 263 T HN 0.067 nan 8.240 nan 0.000 0.434 264 I N 1.411 122.044 120.570 0.105 0.000 2.127 264 I HA -0.124 4.046 4.170 0.000 0.000 0.241 264 I C 2.268 178.446 176.117 0.102 0.000 1.075 264 I CA 1.366 62.755 61.300 0.148 0.000 1.334 264 I CB -0.433 37.678 38.000 0.186 0.000 1.040 264 I HN 0.160 nan 8.210 nan 0.000 0.405 265 K N -0.014 120.436 120.400 0.084 0.000 2.020 265 K HA -0.234 4.086 4.320 0.000 0.000 0.212 265 K C 1.930 178.540 176.600 0.017 0.000 1.050 265 K CA 1.900 58.224 56.287 0.060 0.000 0.929 265 K CB -0.449 32.081 32.500 0.050 0.000 0.714 265 K HN 0.281 nan 8.250 nan 0.000 0.443 266 N N 1.028 119.728 118.700 -0.001 0.000 2.094 266 N HA -0.158 4.582 4.740 0.000 0.000 0.191 266 N C 1.793 177.254 175.510 -0.083 0.000 1.023 266 N CA 1.122 54.146 53.050 -0.043 0.000 0.857 266 N CB -0.297 38.165 38.487 -0.042 0.000 1.013 266 N HN 0.124 nan 8.380 nan 0.000 0.426 267 L N -0.358 120.841 121.223 -0.041 0.000 2.072 267 L HA -0.074 4.266 4.340 0.000 0.000 0.205 267 L C 2.077 178.912 176.870 -0.058 0.000 1.079 267 L CA 0.634 55.433 54.840 -0.067 0.000 0.752 267 L CB -0.391 41.722 42.059 0.090 0.000 0.906 267 L HN 0.013 nan 8.230 nan 0.000 0.436 268 V N -0.002 119.921 119.914 0.015 0.000 2.407 268 V HA -0.313 3.807 4.120 0.000 0.000 0.248 268 V C 2.533 178.606 176.094 -0.035 0.000 1.055 268 V CA 1.748 64.065 62.300 0.028 0.000 1.049 268 V CB -0.489 31.368 31.823 0.057 0.000 0.662 268 V HN 0.401 nan 8.190 nan 0.000 0.455 269 K N 0.363 120.723 120.400 -0.067 0.000 2.057 269 K HA -0.179 4.141 4.320 0.000 0.000 0.206 269 K C 2.471 178.961 176.600 -0.183 0.000 1.050 269 K CA 1.769 57.996 56.287 -0.099 0.000 0.935 269 K CB -0.216 32.237 32.500 -0.078 0.000 0.715 269 K HN 0.488 nan 8.250 nan 0.000 0.439 270 K N 0.149 120.381 120.400 -0.279 0.000 2.148 270 K HA -0.136 4.184 4.320 0.000 0.000 0.204 270 K C 1.482 177.757 176.600 -0.541 0.000 1.050 270 K CA 1.581 57.597 56.287 -0.451 0.000 0.942 270 K CB -0.790 31.336 32.500 -0.624 0.000 0.724 270 K HN 0.397 nan 8.250 nan 0.000 0.446 271 Y N 0.346 120.522 120.300 -0.205 0.000 2.524 271 Y HA 0.105 4.655 4.550 0.000 0.000 0.266 271 Y C 2.115 177.877 175.900 -0.230 0.000 1.180 271 Y CA 0.176 58.130 58.100 -0.244 0.000 1.244 271 Y CB 0.813 39.168 38.460 -0.175 0.000 1.125 271 Y HN 0.386 nan 8.280 nan 0.000 0.524 272 S N -2.554 113.083 115.700 -0.105 0.000 2.632 272 S HA 0.042 4.513 4.470 0.000 0.000 0.237 272 S C 1.715 176.271 174.600 -0.073 0.000 1.037 272 S CA 0.454 58.617 58.200 -0.062 0.000 1.009 272 S CB -0.002 63.179 63.200 -0.032 0.000 0.974 272 S HN 0.342 nan 8.310 nan 0.000 0.544 273 Q N 1.480 121.186 119.800 -0.157 0.000 2.181 273 Q HA 0.104 4.445 4.340 0.000 0.000 0.205 273 Q C 1.635 177.737 176.000 0.170 0.000 0.980 273 Q CA 1.835 57.613 55.803 -0.041 0.000 0.862 273 Q CB -1.587 27.108 28.738 -0.070 0.000 0.905 273 Q HN 0.931 nan 8.270 nan 0.000 0.429 274 F N -0.198 119.754 119.950 0.003 0.000 2.615 274 F HA 0.165 4.693 4.527 0.001 0.000 0.297 274 F C 0.557 176.352 175.800 -0.009 0.000 1.124 274 F CA -0.901 57.097 58.000 -0.002 0.000 1.451 274 F CB 0.427 39.435 39.000 0.014 0.000 1.103 274 F HN 0.126 nan 8.300 nan 0.000 0.569 275 I N 1.380 122.051 120.570 0.168 0.000 2.634 275 I HA -0.035 4.135 4.170 0.000 0.000 0.284 275 I C 1.197 177.323 176.117 0.015 0.000 1.124 275 I CA 0.254 61.619 61.300 0.109 0.000 1.417 275 I CB -0.091 37.979 38.000 0.116 0.000 1.396 275 I HN 0.169 nan 8.210 nan 0.000 0.571 276 N N 5.744 124.389 118.700 -0.091 0.000 2.398 276 N HA 0.121 4.861 4.740 0.000 0.000 0.188 276 N C 0.070 175.202 175.510 -0.629 0.000 1.122 276 N CA 0.259 53.087 53.050 -0.369 0.000 0.866 276 N CB -0.047 38.131 38.487 -0.515 0.000 0.970 276 N HN 0.396 nan 8.380 nan 0.000 0.462 277 F N -0.249 119.689 119.950 -0.020 0.000 2.561 277 F HA 0.548 5.075 4.527 0.000 0.000 0.321 277 F C -2.147 173.614 175.800 -0.066 0.000 1.065 277 F CA -2.801 55.180 58.000 -0.032 0.000 0.934 277 F CB 2.203 41.186 39.000 -0.028 0.000 1.215 277 F HN -0.157 nan 8.300 nan 0.000 0.471 278 P HA 0.260 nan 4.420 nan 0.000 0.271 278 P C -0.795 176.385 177.300 -0.200 0.000 1.216 278 P CA 0.290 63.319 63.100 -0.118 0.000 0.771 278 P CB 1.143 32.798 31.700 -0.074 0.000 0.864 279 I N 4.056 124.415 120.570 -0.352 0.000 2.418 279 I HA 0.313 4.483 4.170 0.000 0.000 0.287 279 I C -0.319 175.581 176.117 -0.361 0.000 1.008 279 I CA -0.851 60.309 61.300 -0.234 0.000 1.104 279 I CB 1.105 39.059 38.000 -0.077 0.000 1.264 279 I HN 0.284 nan 8.210 nan 0.000 0.438 280 Y N 5.109 125.445 120.300 0.060 0.000 2.487 280 Y HA 0.696 5.247 4.550 0.001 0.000 0.337 280 Y C -0.017 176.092 175.900 0.348 0.000 1.076 280 Y CA -1.127 57.089 58.100 0.193 0.000 1.115 280 Y CB 1.997 40.558 38.460 0.170 0.000 1.235 280 Y HN 0.258 nan 8.280 nan 0.000 0.468 281 V N -1.566 118.731 119.914 0.638 0.000 2.638 281 V HA 0.339 4.459 4.120 0.000 0.000 0.306 281 V C -0.964 175.512 176.094 0.636 0.000 1.052 281 V CA -1.371 61.277 62.300 0.580 0.000 0.885 281 V CB 1.714 33.738 31.823 0.334 0.000 0.999 281 V HN 0.988 nan 8.190 nan 0.000 0.424 282 W N 5.312 126.775 121.300 0.272 0.000 2.655 282 W HA 0.484 5.144 4.660 0.000 0.000 0.333 282 W C 0.111 176.691 176.519 0.102 0.000 1.382 282 W CA 0.550 57.823 57.345 -0.120 0.000 1.398 282 W CB 1.107 30.349 29.460 -0.363 0.000 1.481 282 W HN 0.957 nan 8.180 nan 0.000 0.526 283 S N 3.406 119.041 115.700 -0.108 0.000 2.599 283 S HA 0.700 5.170 4.470 0.000 0.000 0.294 283 S C -0.414 174.002 174.600 -0.307 0.000 1.094 283 S CA -0.886 57.261 58.200 -0.089 0.000 0.931 283 S CB 1.874 65.061 63.200 -0.020 0.000 1.093 283 S HN 0.415 nan 8.310 nan 0.000 0.488 284 S N 0.414 115.872 115.700 -0.405 0.000 2.607 284 S HA 0.589 5.059 4.470 0.000 0.000 0.303 284 S C 0.222 174.535 174.600 -0.478 0.000 1.086 284 S CA -0.850 56.870 58.200 -0.799 0.000 0.995 284 S CB 2.069 64.369 63.200 -1.500 0.000 1.084 284 S HN 0.935 nan 8.310 nan 0.000 0.507 285 K N 0.562 120.687 120.400 -0.457 0.000 2.266 285 K HA 0.249 4.569 4.320 0.000 0.000 0.209 285 K C -0.259 176.176 176.600 -0.275 0.000 1.065 285 K CA 0.906 57.021 56.287 -0.287 0.000 0.946 285 K CB -0.409 31.961 32.500 -0.216 0.000 1.069 285 K HN 0.897 nan 8.250 nan 0.000 0.472 329 T N 1.865 116.328 114.554 -0.153 0.000 2.792 329 T HA 0.366 4.716 4.350 0.000 0.000 0.280 329 T C -0.513 174.012 174.700 -0.291 0.000 0.990 329 T CA -0.603 61.306 62.100 -0.318 0.000 0.960 329 T CB 1.444 70.002 68.868 -0.517 0.000 0.939 329 T HN 0.184 nan 8.240 nan 0.000 0.439 330 V N 4.220 123.926 119.914 -0.347 0.000 2.350 330 V HA 0.376 4.496 4.120 0.000 0.000 0.276 330 V C -0.641 175.226 176.094 -0.378 0.000 1.028 330 V CA -0.940 61.208 62.300 -0.254 0.000 0.860 330 V CB 0.824 32.534 31.823 -0.188 0.000 0.990 330 V HN 0.762 nan 8.190 nan 0.000 0.453 331 W N 3.682 124.766 121.300 -0.360 0.000 2.361 331 W HA 0.635 5.295 4.660 0.000 0.000 0.314 331 W C -0.375 175.507 176.519 -1.061 0.000 1.041 331 W CA -0.230 56.675 57.345 -0.735 0.000 1.241 331 W CB 1.841 30.897 29.460 -0.674 0.000 1.279 331 W HN 0.622 nan 8.180 nan 0.000 0.436 332 D N 1.361 121.169 120.400 -0.986 0.000 2.671 332 D HA 0.245 4.885 4.640 0.000 0.000 0.273 332 D C -1.547 174.492 176.300 -0.434 0.000 1.264 332 D CA -0.546 52.966 54.000 -0.812 0.000 0.788 332 D CB 0.883 41.552 40.800 -0.219 0.000 1.324 332 D HN 0.155 nan 8.370 nan 0.000 0.424 333 W N 1.594 122.999 121.300 0.176 0.000 2.381 333 W HA 0.254 4.914 4.660 0.001 0.000 0.321 333 W C 0.840 177.507 176.519 0.245 0.000 1.407 333 W CA -0.195 57.323 57.345 0.288 0.000 1.274 333 W CB 0.392 29.910 29.460 0.096 0.000 1.310 333 W HN 0.106 nan 8.180 nan 0.000 0.551 334 E N 3.881 124.393 120.200 0.520 0.000 2.133 334 E HA 0.207 4.558 4.350 0.000 0.000 0.274 334 E C -1.130 175.705 176.600 0.392 0.000 0.930 334 E CA -1.154 55.456 56.400 0.351 0.000 0.770 334 E CB 1.139 30.950 29.700 0.184 0.000 1.104 334 E HN 0.371 nan 8.360 nan 0.000 0.403 335 L N 5.204 126.612 121.223 0.309 0.000 2.410 335 L HA 0.067 4.407 4.340 0.000 0.000 0.273 335 L C 0.544 177.401 176.870 -0.022 0.000 1.144 335 L CA 0.381 55.225 54.840 0.006 0.000 0.863 335 L CB 0.659 42.708 42.059 -0.018 0.000 1.140 335 L HN 0.750 nan 8.230 nan 0.000 0.463 336 M N 2.735 122.283 119.600 -0.085 0.000 2.367 336 M HA 0.253 4.733 4.480 0.000 0.000 0.256 336 M C 0.402 176.658 176.300 -0.073 0.000 1.091 336 M CA -0.009 55.263 55.300 -0.046 0.000 1.049 336 M CB -1.197 31.391 32.600 -0.020 0.000 1.406 336 M HN 0.854 nan 8.290 nan 0.000 0.498 337 N N 0.000 118.628 118.700 -0.121 0.000 1.763 337 N HA 0.000 4.740 4.740 0.000 0.000 0.220 337 N CA 0.000 52.990 53.050 -0.099 0.000 0.885 337 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667