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 1tc6_1_A DATA FIRST_RESID 76 DATA SEQUENCE FAFQAEVNRM MKLIINSLYK NKEIFLRELI SNASDALDKI RLISLTDENA DATA SEQUENCE LAGNEELTVK IKCDKEKNLL HVTDTGVGMT REELVKNLGT IAKSGTSEFL DATA SEQUENCE NKMTEAQEDG QSTSELIGQF GVGFYSAFLV ADKVIVTSKH NNDTQHIWES DATA SEQUENCE DSNEFSVIAD PRGNTLGRGT TITLVLKEEA SDYLELDTIK NLVKKYSQFI DATA SEQUENCE NFPIYVWSSK TXXXGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXKTVWDWEL MN 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 76 F HA 0.000 nan 4.527 nan 0.000 0.279 76 F C 0.000 175.831 175.800 0.051 0.000 0.967 76 F CA 0.000 58.031 58.000 0.052 0.000 1.383 76 F CB 0.000 39.017 39.000 0.028 0.000 1.145 77 A N -0.652 122.213 122.820 0.075 0.000 1.997 77 A HA 0.337 4.657 4.320 0.000 0.000 0.212 77 A C 1.808 179.453 177.584 0.102 0.000 1.178 77 A CA 1.396 53.474 52.037 0.068 0.000 0.698 77 A CB -0.667 18.372 19.000 0.064 0.000 0.842 77 A HN 1.141 nan 8.150 nan 0.000 0.458 78 F N 1.242 121.192 119.950 0.001 0.000 2.113 78 F HA -0.069 4.458 4.527 0.000 0.000 0.297 78 F C 2.826 178.631 175.800 0.008 0.000 1.103 78 F CA 2.330 60.332 58.000 0.004 0.000 1.248 78 F CB -0.878 38.126 39.000 0.007 0.000 0.999 78 F HN 0.328 nan 8.300 nan 0.000 0.475 79 Q N 0.640 120.407 119.800 -0.053 0.000 2.152 79 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 79 Q C 2.371 178.273 176.000 -0.163 0.000 0.985 79 Q CA 2.182 57.900 55.803 -0.140 0.000 0.863 79 Q CB -1.799 26.945 28.738 0.009 0.000 0.904 79 Q HN 0.620 nan 8.270 nan 0.000 0.422 80 A N 0.471 123.229 122.820 -0.104 0.000 1.969 80 A HA 0.173 4.493 4.320 0.000 0.000 0.218 80 A C 2.280 179.781 177.584 -0.137 0.000 1.169 80 A CA 1.972 53.950 52.037 -0.098 0.000 0.635 80 A CB -0.680 18.286 19.000 -0.056 0.000 0.810 80 A HN 0.835 nan 8.150 nan 0.000 0.445 81 E N -0.602 119.494 120.200 -0.173 0.000 2.152 81 E HA 0.052 4.402 4.350 0.000 0.000 0.192 81 E C 1.924 178.389 176.600 -0.225 0.000 0.983 81 E CA 1.356 57.654 56.400 -0.170 0.000 0.818 81 E CB -0.879 28.741 29.700 -0.133 0.000 0.758 81 E HN 0.410 nan 8.360 nan 0.000 0.467 82 V N 1.382 121.094 119.914 -0.337 0.000 2.407 82 V HA -0.160 3.960 4.120 0.000 0.000 0.245 82 V C 2.465 178.452 176.094 -0.177 0.000 1.041 82 V CA 1.739 63.872 62.300 -0.278 0.000 1.040 82 V CB -0.479 31.132 31.823 -0.354 0.000 0.671 82 V HN 0.597 nan 8.190 nan 0.000 0.455 83 N N 1.114 119.704 118.700 -0.183 0.000 2.039 83 N HA -0.219 4.521 4.740 0.000 0.000 0.193 83 N C 2.005 177.343 175.510 -0.286 0.000 1.044 83 N CA 2.546 55.450 53.050 -0.243 0.000 0.847 83 N CB -0.328 38.052 38.487 -0.178 0.000 1.030 83 N HN 0.352 nan 8.380 nan 0.000 0.422 84 R N 0.219 120.601 120.500 -0.197 0.000 2.091 84 R HA -0.054 4.286 4.340 0.000 0.000 0.238 84 R C 2.240 178.461 176.300 -0.132 0.000 1.136 84 R CA 1.990 57.995 56.100 -0.159 0.000 0.959 84 R CB -1.568 28.662 30.300 -0.117 0.000 0.856 84 R HN 0.487 nan 8.270 nan 0.000 0.437 85 M N -0.270 119.259 119.600 -0.119 0.000 2.159 85 M HA 0.043 4.523 4.480 0.000 0.000 0.263 85 M C 2.283 178.537 176.300 -0.078 0.000 1.063 85 M CA 2.185 57.435 55.300 -0.083 0.000 1.110 85 M CB -0.253 32.303 32.600 -0.074 0.000 1.374 85 M HN 0.415 nan 8.290 nan 0.000 0.411 86 M N 0.043 119.580 119.600 -0.105 0.000 2.202 86 M HA -0.197 4.283 4.480 0.000 0.000 0.262 86 M C 1.642 177.891 176.300 -0.083 0.000 1.063 86 M CA 1.912 57.169 55.300 -0.071 0.000 1.097 86 M CB -0.302 32.257 32.600 -0.068 0.000 1.382 86 M HN 0.249 nan 8.290 nan 0.000 0.413 87 K N -0.847 119.482 120.400 -0.117 0.000 2.116 87 K HA 0.004 4.324 4.320 0.000 0.000 0.203 87 K C 2.214 178.811 176.600 -0.006 0.000 1.052 87 K CA 1.434 57.714 56.287 -0.012 0.000 0.952 87 K CB -0.840 31.659 32.500 -0.002 0.000 0.729 87 K HN 0.417 nan 8.250 nan 0.000 0.446 88 L N 1.129 122.336 121.223 -0.027 0.000 2.131 88 L HA -0.079 4.261 4.340 0.000 0.000 0.210 88 L C 2.293 179.157 176.870 -0.009 0.000 1.092 88 L CA 1.774 56.607 54.840 -0.011 0.000 0.759 88 L CB -1.283 40.764 42.059 -0.019 0.000 0.903 88 L HN 0.171 nan 8.230 nan 0.000 0.435 89 I N -0.896 119.659 120.570 -0.025 0.000 2.233 89 I HA -0.206 3.964 4.170 0.000 0.000 0.243 89 I C 2.547 178.639 176.117 -0.042 0.000 1.093 89 I CA 1.352 62.637 61.300 -0.025 0.000 1.380 89 I CB -0.234 37.751 38.000 -0.024 0.000 1.067 89 I HN 0.409 nan 8.210 nan 0.000 0.413 90 I N 1.013 121.521 120.570 -0.103 0.000 2.286 90 I HA -0.267 3.903 4.170 0.000 0.000 0.248 90 I C 2.124 178.220 176.117 -0.035 0.000 1.115 90 I CA 1.151 62.333 61.300 -0.197 0.000 1.392 90 I CB -0.614 37.007 38.000 -0.632 0.000 1.065 90 I HN 0.310 nan 8.210 nan 0.000 0.418 91 N N 0.894 119.605 118.700 0.018 0.000 2.166 91 N HA -0.155 4.585 4.740 0.000 0.000 0.186 91 N C 2.042 177.647 175.510 0.160 0.000 1.019 91 N CA 1.822 54.953 53.050 0.134 0.000 0.856 91 N CB -0.403 38.138 38.487 0.090 0.000 0.993 91 N HN 0.411 nan 8.380 nan 0.000 0.426 92 S N 0.289 116.038 115.700 0.081 0.000 2.469 92 S HA -0.041 4.429 4.470 0.000 0.000 0.238 92 S C 1.725 176.360 174.600 0.059 0.000 0.998 92 S CA 0.519 58.758 58.200 0.066 0.000 0.957 92 S CB -0.208 63.011 63.200 0.031 0.000 0.764 92 S HN 0.053 nan 8.310 nan 0.000 0.514 93 L N -0.258 120.994 121.223 0.049 0.000 2.395 93 L HA 0.304 4.644 4.340 0.000 0.000 0.218 93 L C 0.098 176.901 176.870 -0.111 0.000 1.130 93 L CA 0.614 55.425 54.840 -0.048 0.000 0.826 93 L CB -1.020 40.970 42.059 -0.116 0.000 0.941 93 L HN 0.343 nan 8.230 nan 0.000 0.451 94 Y N -0.098 120.221 120.300 0.031 0.000 2.594 94 Y HA 0.131 4.681 4.550 0.000 0.000 0.342 94 Y C 1.465 177.410 175.900 0.073 0.000 1.010 94 Y CA -0.160 57.977 58.100 0.062 0.000 1.270 94 Y CB 0.333 38.844 38.460 0.086 0.000 1.125 94 Y HN 0.005 nan 8.280 nan 0.000 0.513 95 K N 1.581 122.063 120.400 0.137 0.000 2.116 95 K HA -0.070 4.250 4.320 0.000 0.000 0.203 95 K C 1.008 177.711 176.600 0.173 0.000 1.052 95 K CA 1.064 57.426 56.287 0.125 0.000 0.952 95 K CB 0.088 32.631 32.500 0.071 0.000 0.729 95 K HN 0.627 nan 8.250 nan 0.000 0.446 96 N N 2.102 120.923 118.700 0.202 0.000 3.234 96 N HA 0.092 4.832 4.740 0.000 0.000 0.272 96 N C 0.179 175.869 175.510 0.301 0.000 1.254 96 N CA -0.331 52.859 53.050 0.234 0.000 1.087 96 N CB -0.071 38.533 38.487 0.195 0.000 1.356 96 N HN 0.165 nan 8.380 nan 0.000 0.511 97 K N 0.076 120.665 120.400 0.315 0.000 2.504 97 K HA -0.124 4.197 4.320 0.000 0.000 0.195 97 K C 1.726 178.517 176.600 0.317 0.000 1.036 97 K CA 1.111 57.565 56.287 0.279 0.000 0.984 97 K CB 0.248 32.878 32.500 0.217 0.000 0.788 97 K HN 0.858 nan 8.250 nan 0.000 0.488 98 E N 1.861 122.280 120.200 0.366 0.000 2.267 98 E HA -0.227 4.124 4.350 0.000 0.000 0.197 98 E C 1.760 178.396 176.600 0.059 0.000 0.998 98 E CA 1.160 57.755 56.400 0.326 0.000 0.830 98 E CB -0.737 29.202 29.700 0.399 0.000 0.751 98 E HN 0.584 nan 8.360 nan 0.000 0.491 99 I N -0.172 120.440 120.570 0.070 0.000 2.657 99 I HA -0.181 3.989 4.170 0.000 0.000 0.261 99 I C 2.365 178.335 176.117 -0.245 0.000 1.212 99 I CA 0.953 62.172 61.300 -0.136 0.000 1.453 99 I CB -0.901 37.100 38.000 0.002 0.000 1.092 99 I HN 0.107 nan 8.210 nan 0.000 0.452 100 F N 1.564 121.401 119.950 -0.189 0.000 2.171 100 F HA -0.121 4.406 4.527 0.000 0.000 0.300 100 F C 1.970 177.639 175.800 -0.217 0.000 1.090 100 F CA 1.188 59.049 58.000 -0.231 0.000 1.293 100 F CB -0.894 37.929 39.000 -0.294 0.000 1.013 100 F HN 0.095 nan 8.300 nan 0.000 0.486 101 L N 1.215 121.475 121.223 -1.605 0.000 2.093 101 L HA -0.017 4.323 4.340 0.000 0.000 0.208 101 L C 2.781 179.322 176.870 -0.549 0.000 1.085 101 L CA 1.605 55.775 54.840 -1.115 0.000 0.755 101 L CB -0.939 40.577 42.059 -0.905 0.000 0.904 101 L HN 0.301 nan 8.230 nan 0.000 0.435 102 R N -0.659 119.411 120.500 -0.716 0.000 2.081 102 R HA -0.160 4.180 4.340 0.000 0.000 0.235 102 R C 1.948 178.035 176.300 -0.356 0.000 1.131 102 R CA 1.533 57.177 56.100 -0.760 0.000 0.960 102 R CB -0.125 29.356 30.300 -1.364 0.000 0.856 102 R HN 0.382 nan 8.270 nan 0.000 0.436 103 E N 0.802 120.826 120.200 -0.293 0.000 2.106 103 E HA -0.156 4.194 4.350 0.000 0.000 0.192 103 E C 2.130 178.678 176.600 -0.087 0.000 0.984 103 E CA 0.945 57.260 56.400 -0.142 0.000 0.806 103 E CB -0.155 29.489 29.700 -0.094 0.000 0.750 103 E HN 0.438 nan 8.360 nan 0.000 0.458 104 L N 0.295 121.453 121.223 -0.108 0.000 2.109 104 L HA -0.062 4.278 4.340 0.000 0.000 0.207 104 L C 2.512 179.361 176.870 -0.034 0.000 1.086 104 L CA 0.668 55.484 54.840 -0.039 0.000 0.760 104 L CB -0.333 41.711 42.059 -0.026 0.000 0.910 104 L HN 0.068 nan 8.230 nan 0.000 0.437 105 I N -0.715 119.818 120.570 -0.061 0.000 2.315 105 I HA -0.277 3.893 4.170 0.000 0.000 0.248 105 I C 2.855 178.972 176.117 0.001 0.000 1.117 105 I CA 1.271 62.562 61.300 -0.015 0.000 1.404 105 I CB -0.197 37.806 38.000 0.004 0.000 1.071 105 I HN 0.233 nan 8.210 nan 0.000 0.419 106 S N 1.257 116.945 115.700 -0.019 0.000 2.368 106 S HA -0.188 4.282 4.470 0.000 0.000 0.225 106 S C 1.854 176.456 174.600 0.003 0.000 1.030 106 S CA 1.715 59.915 58.200 0.001 0.000 0.999 106 S CB -0.272 62.916 63.200 -0.019 0.000 0.844 106 S HN 0.406 nan 8.310 nan 0.000 0.459 107 N N 1.624 120.320 118.700 -0.007 0.000 2.270 107 N HA 0.113 4.853 4.740 0.000 0.000 0.181 107 N C 1.856 177.350 175.510 -0.026 0.000 1.016 107 N CA 1.197 54.239 53.050 -0.013 0.000 0.870 107 N CB -0.811 37.673 38.487 -0.004 0.000 0.979 107 N HN 0.549 nan 8.380 nan 0.000 0.431 108 A N 0.202 123.010 122.820 -0.020 0.000 1.898 108 A HA -0.095 4.225 4.320 0.000 0.000 0.216 108 A C 2.434 179.985 177.584 -0.054 0.000 1.181 108 A CA 1.786 53.798 52.037 -0.042 0.000 0.620 108 A CB -0.842 18.143 19.000 -0.025 0.000 0.819 108 A HN 0.312 nan 8.150 nan 0.000 0.442 109 S N -0.088 115.615 115.700 0.005 0.000 2.368 109 S HA -0.199 4.271 4.470 0.000 0.000 0.225 109 S C 1.633 176.263 174.600 0.049 0.000 1.030 109 S CA 1.827 60.068 58.200 0.069 0.000 0.999 109 S CB -0.528 62.745 63.200 0.121 0.000 0.844 109 S HN 0.546 nan 8.310 nan 0.000 0.459 110 D N 1.405 121.816 120.400 0.019 0.000 2.117 110 D HA 0.028 4.669 4.640 0.000 0.000 0.197 110 D C 2.242 178.526 176.300 -0.027 0.000 0.987 110 D CA 1.357 55.363 54.000 0.009 0.000 0.829 110 D CB -0.699 40.098 40.800 -0.006 0.000 0.961 110 D HN 0.507 nan 8.370 nan 0.000 0.460 111 A N 0.362 123.143 122.820 -0.065 0.000 1.930 111 A HA -0.082 4.239 4.320 0.000 0.000 0.217 111 A C 2.342 179.834 177.584 -0.154 0.000 1.175 111 A CA 0.808 52.787 52.037 -0.096 0.000 0.627 111 A CB -0.662 18.276 19.000 -0.103 0.000 0.815 111 A HN 0.196 nan 8.150 nan 0.000 0.443 112 L N -0.719 120.353 121.223 -0.251 0.000 2.109 112 L HA -0.138 4.202 4.340 0.000 0.000 0.207 112 L C 2.024 178.712 176.870 -0.304 0.000 1.086 112 L CA 1.189 55.714 54.840 -0.525 0.000 0.760 112 L CB -0.477 40.881 42.059 -1.169 0.000 0.910 112 L HN 0.285 nan 8.230 nan 0.000 0.437 113 D N 0.239 120.630 120.400 -0.015 0.000 2.144 113 D HA -0.163 4.477 4.640 0.000 0.000 0.199 113 D C 2.172 178.511 176.300 0.065 0.000 0.984 113 D CA 1.124 55.226 54.000 0.170 0.000 0.834 113 D CB 0.078 40.980 40.800 0.170 0.000 0.955 113 D HN 0.263 nan 8.370 nan 0.000 0.465 114 K N 0.103 120.504 120.400 0.003 0.000 2.026 114 K HA -0.125 4.195 4.320 0.000 0.000 0.208 114 K C 2.094 178.680 176.600 -0.024 0.000 1.048 114 K CA 0.587 56.868 56.287 -0.009 0.000 0.929 114 K CB -0.085 32.401 32.500 -0.023 0.000 0.713 114 K HN 0.040 nan 8.250 nan 0.000 0.439 115 I N 1.227 121.760 120.570 -0.062 0.000 2.439 115 I HA -0.176 3.994 4.170 0.000 0.000 0.251 115 I C 2.230 178.329 176.117 -0.030 0.000 1.139 115 I CA 1.093 62.350 61.300 -0.073 0.000 1.438 115 I CB -0.128 37.799 38.000 -0.121 0.000 1.085 115 I HN -0.022 nan 8.210 nan 0.000 0.427 116 R N 0.623 121.129 120.500 0.010 0.000 2.073 116 R HA -0.090 4.250 4.340 0.000 0.000 0.234 116 R C 2.079 178.417 176.300 0.062 0.000 1.134 116 R CA 1.886 58.038 56.100 0.087 0.000 0.952 116 R CB -0.965 29.489 30.300 0.257 0.000 0.850 116 R HN 0.397 nan 8.270 nan 0.000 0.433 117 L N -0.069 121.186 121.223 0.054 0.000 2.042 117 L HA -0.155 4.185 4.340 0.000 0.000 0.210 117 L C 2.446 179.327 176.870 0.017 0.000 1.076 117 L CA 1.500 56.361 54.840 0.035 0.000 0.749 117 L CB -0.428 41.650 42.059 0.031 0.000 0.893 117 L HN 0.222 nan 8.230 nan 0.000 0.432 118 I N -0.334 120.239 120.570 0.005 0.000 2.226 118 I HA -0.286 3.884 4.170 0.000 0.000 0.245 118 I C 2.751 178.866 176.117 -0.004 0.000 1.100 118 I CA 1.558 62.855 61.300 -0.005 0.000 1.374 118 I CB -0.325 37.661 38.000 -0.023 0.000 1.057 118 I HN 0.347 nan 8.210 nan 0.000 0.413 119 S N 1.077 116.776 115.700 -0.003 0.000 2.442 119 S HA -0.092 4.378 4.470 0.000 0.000 0.236 119 S C 1.860 176.465 174.600 0.008 0.000 1.007 119 S CA 0.819 59.019 58.200 0.000 0.000 0.965 119 S CB -0.713 62.490 63.200 0.006 0.000 0.773 119 S HN 0.453 nan 8.310 nan 0.000 0.504 120 L N 0.706 121.937 121.223 0.013 0.000 2.478 120 L HA 0.055 4.395 4.340 0.000 0.000 0.223 120 L C 2.121 178.996 176.870 0.008 0.000 1.140 120 L CA 1.015 55.862 54.840 0.013 0.000 0.842 120 L CB -0.482 41.587 42.059 0.017 0.000 0.953 120 L HN 0.406 nan 8.230 nan 0.000 0.452 121 T N -2.906 111.651 114.554 0.005 0.000 2.999 121 T HA 0.048 4.398 4.350 0.000 0.000 0.247 121 T C 0.141 174.842 174.700 0.001 0.000 1.012 121 T CA -0.010 62.092 62.100 0.003 0.000 1.048 121 T CB 0.402 69.272 68.868 0.003 0.000 1.020 121 T HN 0.032 nan 8.240 nan 0.000 0.478 122 D N 1.391 121.791 120.400 -0.001 0.000 2.462 122 D HA 0.449 5.089 4.640 0.000 0.000 0.245 122 D C 0.842 177.139 176.300 -0.005 0.000 1.122 122 D CA -0.182 53.816 54.000 -0.004 0.000 0.864 122 D CB 1.342 42.137 40.800 -0.007 0.000 1.098 122 D HN 0.222 nan 8.370 nan 0.000 0.541 123 E N 2.293 122.491 120.200 -0.003 0.000 2.401 123 E HA -0.150 4.200 4.350 0.000 0.000 0.199 123 E C 1.337 177.934 176.600 -0.006 0.000 1.023 123 E CA 1.586 57.985 56.400 -0.003 0.000 0.859 123 E CB -1.137 28.562 29.700 -0.001 0.000 0.780 123 E HN 0.686 nan 8.360 nan 0.000 0.523 124 N N -0.556 118.139 118.700 -0.009 0.000 2.205 124 N HA 0.543 5.283 4.740 0.000 0.000 0.201 124 N C 2.053 177.551 175.510 -0.021 0.000 1.128 124 N CA 0.946 53.989 53.050 -0.012 0.000 0.867 124 N CB 0.069 38.550 38.487 -0.009 0.000 0.996 124 N HN 0.639 nan 8.380 nan 0.000 0.503 125 A N 0.098 122.903 122.820 -0.024 0.000 2.070 125 A HA 0.145 4.465 4.320 0.000 0.000 0.220 125 A C 1.790 179.343 177.584 -0.051 0.000 1.159 125 A CA 0.890 52.903 52.037 -0.041 0.000 0.656 125 A CB -0.203 18.773 19.000 -0.039 0.000 0.800 125 A HN 0.503 nan 8.150 nan 0.000 0.453 126 L N -1.272 119.929 121.223 -0.037 0.000 2.667 126 L HA 0.165 4.505 4.340 0.000 0.000 0.232 126 L C 2.519 179.368 176.870 -0.034 0.000 1.138 126 L CA 0.326 55.142 54.840 -0.039 0.000 0.921 126 L CB -0.229 41.815 42.059 -0.026 0.000 1.180 126 L HN 0.373 nan 8.230 nan 0.000 0.487 127 A N 1.011 123.814 122.820 -0.029 0.000 1.958 127 A HA -0.220 4.100 4.320 0.000 0.000 0.221 127 A C 2.316 179.885 177.584 -0.025 0.000 1.178 127 A CA 2.118 54.142 52.037 -0.023 0.000 0.642 127 A CB -0.970 18.019 19.000 -0.019 0.000 0.816 127 A HN 0.455 nan 8.150 nan 0.000 0.453 128 G N -1.936 106.844 108.800 -0.033 0.000 2.471 128 G HA2 0.026 3.986 3.960 0.000 0.000 0.219 128 G HA3 0.026 3.986 3.960 0.000 0.000 0.219 128 G C 0.529 175.408 174.900 -0.034 0.000 1.125 128 G CA 0.914 45.994 45.100 -0.033 0.000 0.775 128 G HN 0.537 nan 8.290 nan 0.000 0.548 129 N N -0.516 118.161 118.700 -0.039 0.000 3.193 129 N HA 0.024 4.764 4.740 0.000 0.000 0.234 129 N C 0.304 175.791 175.510 -0.039 0.000 1.267 129 N CA -0.390 52.636 53.050 -0.041 0.000 0.875 129 N CB 1.031 39.486 38.487 -0.052 0.000 1.592 129 N HN -0.121 nan 8.380 nan 0.000 0.648 130 E N 0.655 120.839 120.200 -0.027 0.000 2.338 130 E HA -0.116 4.234 4.350 0.000 0.000 0.197 130 E C 0.322 176.914 176.600 -0.014 0.000 1.007 130 E CA 0.753 57.143 56.400 -0.017 0.000 0.849 130 E CB 0.305 30.001 29.700 -0.007 0.000 0.774 130 E HN 0.752 nan 8.360 nan 0.000 0.506 131 E N 0.504 120.689 120.200 -0.025 0.000 2.318 131 E HA 0.296 4.646 4.350 0.000 0.000 0.265 131 E C -0.432 176.148 176.600 -0.033 0.000 1.069 131 E CA -0.336 56.053 56.400 -0.018 0.000 0.893 131 E CB 0.954 30.632 29.700 -0.036 0.000 1.076 131 E HN -0.064 nan 8.360 nan 0.000 0.414 132 L N 2.895 124.120 121.223 0.002 0.000 2.462 132 L HA 0.346 4.686 4.340 0.000 0.000 0.255 132 L C -0.622 176.250 176.870 0.003 0.000 1.076 132 L CA -0.379 54.429 54.840 -0.053 0.000 0.920 132 L CB 1.241 43.322 42.059 0.035 0.000 1.214 132 L HN 0.821 nan 8.230 nan 0.000 0.472 133 T N -1.148 113.371 114.554 -0.057 0.000 2.812 133 T HA 0.759 5.109 4.350 0.000 0.000 0.294 133 T C -0.746 173.927 174.700 -0.045 0.000 1.159 133 T CA -0.785 61.328 62.100 0.021 0.000 1.008 133 T CB 2.425 71.337 68.868 0.073 0.000 1.289 133 T HN -0.075 nan 8.240 nan 0.000 0.514 134 V N 1.110 121.030 119.914 0.010 0.000 2.531 134 V HA 0.637 4.757 4.120 0.000 0.000 0.301 134 V C -0.568 175.530 176.094 0.006 0.000 1.034 134 V CA -0.790 61.504 62.300 -0.010 0.000 0.865 134 V CB 1.681 33.513 31.823 0.014 0.000 0.995 134 V HN 0.895 nan 8.190 nan 0.000 0.424 135 K N 5.150 125.508 120.400 -0.070 0.000 2.463 135 K HA 0.693 5.013 4.320 0.000 0.000 0.255 135 K C -1.373 175.295 176.600 0.114 0.000 0.942 135 K CA -0.450 55.736 56.287 -0.169 0.000 0.814 135 K CB 2.369 34.381 32.500 -0.813 0.000 1.122 135 K HN 0.546 nan 8.250 nan 0.000 0.425 136 I N 2.594 123.369 120.570 0.341 0.000 2.404 136 I HA 0.471 4.641 4.170 0.000 0.000 0.293 136 I C -0.182 176.259 176.117 0.540 0.000 0.992 136 I CA -0.534 60.992 61.300 0.378 0.000 1.149 136 I CB 1.706 39.877 38.000 0.286 0.000 1.315 136 I HN 0.560 nan 8.210 nan 0.000 0.446 137 K N 4.070 124.739 120.400 0.448 0.000 2.464 137 K HA 0.724 5.044 4.320 0.000 0.000 0.253 137 K C -1.413 175.388 176.600 0.336 0.000 0.933 137 K CA -0.504 56.033 56.287 0.416 0.000 0.801 137 K CB 1.442 34.106 32.500 0.274 0.000 1.271 137 K HN 0.717 nan 8.250 nan 0.000 0.430 138 C N 1.399 120.879 119.300 0.300 0.000 2.366 138 C HA 0.792 5.252 4.460 0.000 0.000 0.345 138 C C -0.370 174.709 174.990 0.148 0.000 1.209 138 C CA -0.363 58.779 59.018 0.206 0.000 2.050 138 C CB 1.139 29.006 27.740 0.211 0.000 2.359 138 C HN 0.941 nan 8.230 nan 0.000 0.527 139 D N 0.701 121.153 120.400 0.087 0.000 2.363 139 D HA 0.209 4.849 4.640 0.000 0.000 0.258 139 D C 0.708 177.023 176.300 0.025 0.000 1.259 139 D CA -0.311 53.721 54.000 0.053 0.000 0.921 139 D CB 0.493 41.350 40.800 0.095 0.000 1.201 139 D HN 0.464 nan 8.370 nan 0.000 0.524 140 K N 1.073 121.485 120.400 0.019 0.000 2.097 140 K HA -0.148 4.172 4.320 0.000 0.000 0.206 140 K C 1.130 177.734 176.600 0.006 0.000 1.049 140 K CA 1.079 57.376 56.287 0.017 0.000 0.933 140 K CB 0.416 32.928 32.500 0.020 0.000 0.717 140 K HN 0.244 nan 8.250 nan 0.000 0.442 141 E N 0.967 121.164 120.200 -0.004 0.000 2.058 141 E HA -0.145 4.205 4.350 0.000 0.000 0.194 141 E C 1.417 178.017 176.600 0.000 0.000 0.997 141 E CA 1.446 57.843 56.400 -0.005 0.000 0.801 141 E CB 0.047 29.739 29.700 -0.013 0.000 0.746 141 E HN 0.193 nan 8.360 nan 0.000 0.450 142 K N -0.084 120.319 120.400 0.005 0.000 2.393 142 K HA 0.078 4.399 4.320 0.000 0.000 0.193 142 K C 0.069 176.667 176.600 -0.004 0.000 1.026 142 K CA 0.401 56.692 56.287 0.007 0.000 1.064 142 K CB 0.090 32.604 32.500 0.023 0.000 0.833 142 K HN 0.045 nan 8.250 nan 0.000 0.521 143 N N 1.119 119.817 118.700 -0.004 0.000 2.780 143 N HA -0.162 4.578 4.740 0.000 0.000 0.247 143 N C -1.465 174.022 175.510 -0.038 0.000 1.076 143 N CA 0.492 53.536 53.050 -0.010 0.000 0.688 143 N CB -1.444 37.039 38.487 -0.008 0.000 0.957 143 N HN 0.128 nan 8.380 nan 0.000 0.551 144 L N -0.388 120.797 121.223 -0.064 0.000 2.354 144 L HA 0.751 5.091 4.340 0.000 0.000 0.264 144 L C -0.441 176.305 176.870 -0.206 0.000 1.008 144 L CA -1.281 53.452 54.840 -0.178 0.000 0.819 144 L CB 1.680 43.564 42.059 -0.291 0.000 1.339 144 L HN 0.103 nan 8.230 nan 0.000 0.420 145 L N 1.762 122.832 121.223 -0.255 0.000 2.376 145 L HA 0.517 4.857 4.340 0.000 0.000 0.275 145 L C -0.995 175.756 176.870 -0.199 0.000 0.987 145 L CA 0.003 54.777 54.840 -0.109 0.000 0.828 145 L CB 1.141 43.229 42.059 0.049 0.000 1.249 145 L HN 0.427 nan 8.230 nan 0.000 0.409 146 H N 4.623 123.764 119.070 0.118 0.000 2.466 146 H HA 0.594 5.150 4.556 0.000 0.000 0.338 146 H C -1.048 174.355 175.328 0.125 0.000 1.091 146 H CA -0.651 55.459 56.048 0.104 0.000 1.207 146 H CB 2.262 32.077 29.762 0.089 0.000 1.466 146 H HN 0.368 nan 8.280 nan 0.000 0.493 147 V N 3.989 124.029 119.914 0.210 0.000 2.349 147 V HA 0.168 4.288 4.120 0.000 0.000 0.284 147 V C 0.052 176.209 176.094 0.105 0.000 1.014 147 V CA -0.521 61.868 62.300 0.147 0.000 0.826 147 V CB 1.433 33.320 31.823 0.107 0.000 1.009 147 V HN 0.774 nan 8.190 nan 0.000 0.431 148 T N 4.103 118.703 114.554 0.076 0.000 2.779 148 T HA 0.590 4.941 4.350 0.000 0.000 0.280 148 T C -0.560 174.120 174.700 -0.032 0.000 0.987 148 T CA -0.529 61.581 62.100 0.017 0.000 0.966 148 T CB 1.416 70.281 68.868 -0.005 0.000 0.933 148 T HN 0.911 nan 8.240 nan 0.000 0.442 149 D N 0.166 120.537 120.400 -0.048 0.000 2.419 149 D HA 0.467 5.107 4.640 0.000 0.000 0.234 149 D C 0.361 176.598 176.300 -0.104 0.000 1.014 149 D CA -0.835 53.113 54.000 -0.086 0.000 0.919 149 D CB 1.078 41.823 40.800 -0.093 0.000 1.366 149 D HN 0.388 nan 8.370 nan 0.000 0.490 150 T N -1.597 112.875 114.554 -0.138 0.000 3.258 150 T HA 0.513 4.863 4.350 0.000 0.000 0.259 150 T C 0.905 175.504 174.700 -0.169 0.000 0.963 150 T CA -0.547 61.472 62.100 -0.134 0.000 0.919 150 T CB -0.281 68.513 68.868 -0.123 0.000 1.110 150 T HN 0.519 nan 8.240 nan 0.000 0.550 151 G N 0.583 109.277 108.800 -0.175 0.000 2.489 151 G HA2 0.305 4.265 3.960 0.000 0.000 0.271 151 G HA3 0.305 4.265 3.960 0.000 0.000 0.271 151 G C 1.108 175.917 174.900 -0.152 0.000 1.427 151 G CA -0.134 44.851 45.100 -0.192 0.000 1.057 151 G HN 0.218 nan 8.290 nan 0.000 0.532 152 V N 0.129 119.960 119.914 -0.138 0.000 2.594 152 V HA 0.264 4.384 4.120 0.000 0.000 0.253 152 V C 1.616 177.635 176.094 -0.126 0.000 1.069 152 V CA 2.502 64.712 62.300 -0.151 0.000 1.082 152 V CB -1.232 30.531 31.823 -0.100 0.000 0.680 152 V HN 2.006 nan 8.190 nan 0.000 0.469 153 G N -0.265 108.501 108.800 -0.056 0.000 2.782 153 G HA2 -0.231 3.729 3.960 0.000 0.000 0.228 153 G HA3 -0.231 3.729 3.960 0.000 0.000 0.228 153 G C -0.604 174.354 174.900 0.095 0.000 1.372 153 G CA 0.128 45.230 45.100 0.003 0.000 0.862 153 G HN 0.505 nan 8.290 nan 0.000 0.547 154 M N 0.875 120.514 119.600 0.064 0.000 2.386 154 M HA 0.464 4.944 4.480 0.000 0.000 0.293 154 M C 0.710 176.978 176.300 -0.054 0.000 1.120 154 M CA -0.350 54.935 55.300 -0.025 0.000 0.909 154 M CB 2.605 35.120 32.600 -0.141 0.000 1.661 154 M HN 1.118 nan 8.290 nan 0.000 0.452 155 T N -1.564 112.868 114.554 -0.204 0.000 2.788 155 T HA 0.305 4.655 4.350 0.000 0.000 0.287 155 T C 1.020 175.581 174.700 -0.232 0.000 1.007 155 T CA -0.463 61.510 62.100 -0.211 0.000 1.005 155 T CB 1.263 69.946 68.868 -0.308 0.000 1.012 155 T HN 0.852 nan 8.240 nan 0.000 0.530 156 R N 0.534 120.823 120.500 -0.352 0.000 2.096 156 R HA -0.139 4.201 4.340 0.000 0.000 0.240 156 R C 2.773 178.941 176.300 -0.220 0.000 1.139 156 R CA 2.250 58.068 56.100 -0.471 0.000 0.952 156 R CB -1.200 28.666 30.300 -0.723 0.000 0.854 156 R HN 0.926 nan 8.270 nan 0.000 0.436 157 E N 1.248 121.342 120.200 -0.178 0.000 2.118 157 E HA -0.232 4.118 4.350 0.000 0.000 0.195 157 E C 1.722 178.245 176.600 -0.128 0.000 0.992 157 E CA 1.695 58.026 56.400 -0.115 0.000 0.804 157 E CB -0.575 29.063 29.700 -0.104 0.000 0.741 157 E HN 0.747 nan 8.360 nan 0.000 0.458 158 E N -0.134 119.961 120.200 -0.175 0.000 2.106 158 E HA -0.044 4.306 4.350 0.000 0.000 0.192 158 E C 2.352 178.802 176.600 -0.250 0.000 0.984 158 E CA 0.999 57.281 56.400 -0.198 0.000 0.806 158 E CB -0.187 29.386 29.700 -0.212 0.000 0.750 158 E HN 0.514 nan 8.360 nan 0.000 0.458 159 L N 0.525 121.599 121.223 -0.249 0.000 2.046 159 L HA -0.168 4.172 4.340 0.000 0.000 0.208 159 L C 2.447 179.155 176.870 -0.270 0.000 1.077 159 L CA 0.712 55.339 54.840 -0.356 0.000 0.747 159 L CB -0.346 41.602 42.059 -0.186 0.000 0.896 159 L HN 0.030 nan 8.230 nan 0.000 0.432 160 V N 0.164 120.039 119.914 -0.065 0.000 2.323 160 V HA -0.253 3.867 4.120 0.000 0.000 0.244 160 V C 3.002 179.055 176.094 -0.068 0.000 1.041 160 V CA 2.373 64.702 62.300 0.047 0.000 1.025 160 V CB -0.854 31.071 31.823 0.170 0.000 0.656 160 V HN 0.520 nan 8.190 nan 0.000 0.451 161 K N 0.137 120.489 120.400 -0.081 0.000 2.076 161 K HA -0.109 4.211 4.320 0.000 0.000 0.204 161 K C 1.783 178.302 176.600 -0.135 0.000 1.051 161 K CA 1.586 57.827 56.287 -0.076 0.000 0.949 161 K CB -0.820 31.643 32.500 -0.061 0.000 0.726 161 K HN 0.587 nan 8.250 nan 0.000 0.443 162 N N 0.611 119.188 118.700 -0.205 0.000 2.085 162 N HA 0.037 4.777 4.740 0.000 0.000 0.191 162 N C 1.872 177.187 175.510 -0.325 0.000 1.058 162 N CA 1.580 54.482 53.050 -0.246 0.000 0.849 162 N CB -0.367 37.947 38.487 -0.289 0.000 1.038 162 N HN 0.289 nan 8.380 nan 0.000 0.434 163 L N 0.102 120.994 121.223 -0.552 0.000 2.027 163 L HA -0.004 4.336 4.340 0.000 0.000 0.206 163 L C 2.454 179.135 176.870 -0.314 0.000 1.074 163 L CA 1.401 55.799 54.840 -0.736 0.000 0.745 163 L CB -1.200 39.889 42.059 -1.617 0.000 0.898 163 L HN 0.278 nan 8.230 nan 0.000 0.433 164 G N 0.427 108.970 108.800 -0.427 0.000 2.491 164 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 164 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 164 G C 1.706 176.454 174.900 -0.254 0.000 1.180 164 G CA 1.735 46.290 45.100 -0.908 0.000 0.774 164 G HN 0.470 nan 8.290 nan 0.000 0.562 165 T N -0.793 113.710 114.554 -0.086 0.000 2.867 165 T HA 0.082 4.432 4.350 0.000 0.000 0.268 165 T C 2.387 177.132 174.700 0.075 0.000 1.057 165 T CA 1.069 63.200 62.100 0.052 0.000 1.136 165 T CB -0.179 68.703 68.868 0.024 0.000 0.874 165 T HN 0.283 nan 8.240 nan 0.000 0.466 166 I N 1.435 122.048 120.570 0.072 0.000 2.233 166 I HA 0.043 4.213 4.170 0.000 0.000 0.243 166 I C 3.170 179.492 176.117 0.342 0.000 1.093 166 I CA 1.114 62.504 61.300 0.151 0.000 1.380 166 I CB -0.483 37.616 38.000 0.165 0.000 1.067 166 I HN 0.344 nan 8.210 nan 0.000 0.413 167 A N 0.183 123.306 122.820 0.505 0.000 1.970 167 A HA -0.129 4.191 4.320 0.000 0.000 0.216 167 A C 1.588 179.456 177.584 0.473 0.000 1.170 167 A CA 0.498 52.971 52.037 0.727 0.000 0.645 167 A CB -0.290 19.328 19.000 1.030 0.000 0.816 167 A HN 0.218 nan 8.150 nan 0.000 0.447 168 K N 2.106 122.733 120.400 0.377 0.000 2.165 168 K HA 0.113 4.433 4.320 0.000 0.000 0.270 168 K C -0.331 176.381 176.600 0.187 0.000 1.091 168 K CA 0.556 57.029 56.287 0.309 0.000 1.019 168 K CB -0.199 32.554 32.500 0.422 0.000 1.101 168 K HN 0.366 nan 8.250 nan 0.000 0.397 169 S N 1.975 117.757 115.700 0.136 0.000 2.272 169 S HA 0.278 4.748 4.470 0.000 0.000 0.207 169 S C 0.465 175.109 174.600 0.072 0.000 1.336 169 S CA -0.864 57.402 58.200 0.109 0.000 1.259 169 S CB 1.157 64.404 63.200 0.079 0.000 1.130 169 S HN 0.521 nan 8.310 nan 0.000 0.444 170 G N 1.597 110.438 108.800 0.068 0.000 2.504 170 G HA2 0.354 4.314 3.960 0.000 0.000 0.257 170 G HA3 0.354 4.314 3.960 0.000 0.000 0.257 170 G C 0.873 175.814 174.900 0.068 0.000 1.451 170 G CA -0.006 45.111 45.100 0.028 0.000 1.059 170 G HN 0.358 nan 8.290 nan 0.000 0.550 171 T N 0.395 114.973 114.554 0.040 0.000 2.635 171 T HA -0.150 4.200 4.350 0.000 0.000 0.267 171 T C 3.059 177.815 174.700 0.093 0.000 1.040 171 T CA 2.636 64.773 62.100 0.062 0.000 1.156 171 T CB -0.842 68.044 68.868 0.029 0.000 0.863 171 T HN 0.677 nan 8.240 nan 0.000 0.430 172 S N 1.431 117.171 115.700 0.067 0.000 2.355 172 S HA -0.124 4.346 4.470 0.000 0.000 0.222 172 S C 2.023 176.665 174.600 0.069 0.000 1.031 172 S CA 1.625 59.860 58.200 0.059 0.000 0.993 172 S CB -0.455 62.769 63.200 0.041 0.000 0.859 172 S HN 0.472 nan 8.310 nan 0.000 0.453 173 E N 0.541 120.792 120.200 0.086 0.000 2.031 173 E HA -0.035 4.315 4.350 0.000 0.000 0.193 173 E C 1.592 178.255 176.600 0.104 0.000 0.994 173 E CA 1.022 57.474 56.400 0.087 0.000 0.800 173 E CB -0.531 29.229 29.700 0.100 0.000 0.752 173 E HN 0.620 nan 8.360 nan 0.000 0.447 174 F N 0.812 120.759 119.950 -0.005 0.000 2.161 174 F HA -0.154 4.373 4.527 0.000 0.000 0.300 174 F C 1.774 177.578 175.800 0.007 0.000 1.089 174 F CA 1.268 59.267 58.000 -0.001 0.000 1.282 174 F CB -0.106 38.900 39.000 0.011 0.000 1.010 174 F HN -0.031 nan 8.300 nan 0.000 0.485 175 L N -0.241 120.997 121.223 0.025 0.000 2.072 175 L HA -0.171 4.169 4.340 0.000 0.000 0.205 175 L C 2.691 179.509 176.870 -0.086 0.000 1.079 175 L CA 1.400 56.208 54.840 -0.055 0.000 0.752 175 L CB -1.647 40.429 42.059 0.027 0.000 0.906 175 L HN 0.313 nan 8.230 nan 0.000 0.436 176 N N 0.626 119.299 118.700 -0.044 0.000 2.120 176 N HA -0.272 4.468 4.740 0.000 0.000 0.188 176 N C 1.971 177.436 175.510 -0.075 0.000 1.024 176 N CA 1.832 54.857 53.050 -0.042 0.000 0.852 176 N CB -0.446 38.033 38.487 -0.014 0.000 1.003 176 N HN 0.319 nan 8.380 nan 0.000 0.424 177 K N -1.042 119.292 120.400 -0.111 0.000 2.217 177 K HA 0.033 4.353 4.320 0.000 0.000 0.202 177 K C 1.885 178.374 176.600 -0.184 0.000 1.051 177 K CA 0.909 57.115 56.287 -0.135 0.000 0.952 177 K CB -0.093 32.319 32.500 -0.147 0.000 0.736 177 K HN 0.261 nan 8.250 nan 0.000 0.453 178 M N 0.567 120.006 119.600 -0.269 0.000 2.064 178 M HA -0.125 4.355 4.480 0.000 0.000 0.260 178 M C 2.491 178.710 176.300 -0.135 0.000 1.073 178 M CA 2.191 57.335 55.300 -0.259 0.000 1.124 178 M CB -1.446 30.958 32.600 -0.325 0.000 1.326 178 M HN 0.297 nan 8.290 nan 0.000 0.410 179 T N -0.996 113.498 114.554 -0.101 0.000 2.720 179 T HA -0.165 4.185 4.350 0.000 0.000 0.268 179 T C 1.896 176.566 174.700 -0.050 0.000 1.037 179 T CA 2.462 64.527 62.100 -0.059 0.000 1.144 179 T CB -0.958 67.886 68.868 -0.041 0.000 0.864 179 T HN 0.471 nan 8.240 nan 0.000 0.444 180 E N 1.891 122.058 120.200 -0.055 0.000 2.038 180 E HA 0.064 4.414 4.350 0.000 0.000 0.195 180 E C 2.523 179.098 176.600 -0.041 0.000 1.000 180 E CA 1.894 58.268 56.400 -0.042 0.000 0.803 180 E CB -1.381 28.293 29.700 -0.043 0.000 0.750 180 E HN 0.905 nan 8.360 nan 0.000 0.448 181 A N 0.231 123.017 122.820 -0.055 0.000 1.933 181 A HA -0.225 4.095 4.320 0.000 0.000 0.218 181 A C 2.377 179.940 177.584 -0.035 0.000 1.175 181 A CA 2.132 54.143 52.037 -0.044 0.000 0.628 181 A CB -0.441 18.525 19.000 -0.056 0.000 0.814 181 A HN 0.611 nan 8.150 nan 0.000 0.444 182 Q N -0.744 119.031 119.800 -0.041 0.000 2.020 182 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 182 Q C 2.151 178.139 176.000 -0.021 0.000 0.982 182 Q CA 2.479 58.264 55.803 -0.030 0.000 0.838 182 Q CB -0.349 28.369 28.738 -0.033 0.000 0.899 182 Q HN 0.680 nan 8.270 nan 0.000 0.423 183 E N 1.407 121.594 120.200 -0.021 0.000 2.028 183 E HA -0.202 4.148 4.350 0.000 0.000 0.191 183 E C 1.573 178.165 176.600 -0.013 0.000 0.988 183 E CA 1.451 57.842 56.400 -0.015 0.000 0.799 183 E CB -0.984 28.707 29.700 -0.015 0.000 0.755 183 E HN 0.586 nan 8.360 nan 0.000 0.447 184 D N -0.417 119.974 120.400 -0.015 0.000 2.354 184 D HA 0.035 4.675 4.640 0.000 0.000 0.216 184 D C 1.335 177.630 176.300 -0.009 0.000 0.970 184 D CA 1.359 55.352 54.000 -0.012 0.000 0.905 184 D CB -0.177 40.615 40.800 -0.013 0.000 0.903 184 D HN 0.748 nan 8.370 nan 0.000 0.508 185 G N -0.211 108.583 108.800 -0.010 0.000 2.149 185 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 185 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 185 G C 0.373 175.271 174.900 -0.004 0.000 1.018 185 G CA 0.457 45.553 45.100 -0.007 0.000 0.728 185 G HN 0.728 nan 8.290 nan 0.000 0.508 186 Q N -0.186 119.610 119.800 -0.007 0.000 2.296 186 Q HA 0.750 5.090 4.340 0.000 0.000 0.262 186 Q C 0.741 176.742 176.000 0.002 0.000 0.981 186 Q CA 0.682 56.484 55.803 -0.001 0.000 0.905 186 Q CB 1.018 29.754 28.738 -0.004 0.000 1.186 186 Q HN 1.740 nan 8.270 nan 0.000 0.399 187 S N 1.195 116.900 115.700 0.008 0.000 2.579 187 S HA 0.144 4.614 4.470 0.000 0.000 0.275 187 S C 1.654 176.262 174.600 0.015 0.000 1.345 187 S CA 0.244 58.449 58.200 0.009 0.000 1.031 187 S CB 0.410 63.617 63.200 0.011 0.000 0.892 187 S HN 1.185 nan 8.310 nan 0.000 0.529 188 T N 1.339 115.899 114.554 0.011 0.000 2.833 188 T HA -0.112 4.238 4.350 0.000 0.000 0.269 188 T C 2.045 176.759 174.700 0.023 0.000 1.054 188 T CA 1.622 63.731 62.100 0.014 0.000 1.135 188 T CB -0.721 68.149 68.868 0.004 0.000 0.869 188 T HN 0.505 nan 8.240 nan 0.000 0.466 189 S N 1.432 117.142 115.700 0.018 0.000 2.368 189 S HA -0.148 4.322 4.470 0.000 0.000 0.225 189 S C 2.099 176.728 174.600 0.049 0.000 1.030 189 S CA 1.382 59.595 58.200 0.021 0.000 0.999 189 S CB -0.487 62.720 63.200 0.011 0.000 0.844 189 S HN 0.716 nan 8.310 nan 0.000 0.459 190 E N 0.296 120.524 120.200 0.047 0.000 2.204 190 E HA -0.128 4.222 4.350 0.000 0.000 0.195 190 E C 1.994 178.651 176.600 0.095 0.000 0.990 190 E CA 1.024 57.460 56.400 0.061 0.000 0.821 190 E CB -0.224 29.500 29.700 0.040 0.000 0.750 190 E HN 0.425 nan 8.360 nan 0.000 0.477 191 L N 1.662 122.943 121.223 0.096 0.000 2.007 191 L HA -0.109 4.231 4.340 0.000 0.000 0.205 191 L C 2.312 179.344 176.870 0.271 0.000 1.073 191 L CA 1.435 56.366 54.840 0.152 0.000 0.744 191 L CB -0.478 41.645 42.059 0.106 0.000 0.898 191 L HN 0.153 nan 8.230 nan 0.000 0.435 192 I N -2.510 118.166 120.570 0.177 0.000 2.335 192 I HA -0.120 4.050 4.170 0.000 0.000 0.251 192 I C 2.262 178.617 176.117 0.396 0.000 1.129 192 I CA 1.453 62.861 61.300 0.180 0.000 1.402 192 I CB -1.710 36.308 38.000 0.030 0.000 1.069 192 I HN 0.314 nan 8.210 nan 0.000 0.424 193 G N 0.691 109.665 108.800 0.289 0.000 2.448 193 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 193 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 193 G C 1.596 176.694 174.900 0.330 0.000 1.127 193 G CA 0.381 45.664 45.100 0.305 0.000 0.766 193 G HN 0.558 nan 8.290 nan 0.000 0.552 194 Q N -0.766 119.223 119.800 0.316 0.000 2.364 194 Q HA 0.035 4.375 4.340 0.000 0.000 0.207 194 Q C 1.817 177.940 176.000 0.206 0.000 0.970 194 Q CA 0.524 56.445 55.803 0.196 0.000 0.888 194 Q CB -0.156 28.633 28.738 0.084 0.000 0.951 194 Q HN 0.644 nan 8.270 nan 0.000 0.469 195 F N -1.005 119.050 119.950 0.175 0.000 2.661 195 F HA 0.051 4.578 4.527 0.000 0.000 0.298 195 F C 1.882 177.621 175.800 -0.101 0.000 1.137 195 F CA 0.513 58.603 58.000 0.150 0.000 1.454 195 F CB 0.431 39.516 39.000 0.141 0.000 1.103 195 F HN 0.068 nan 8.300 nan 0.000 0.577 196 G N -0.158 108.720 108.800 0.130 0.000 3.324 196 G HA2 0.360 4.320 3.960 0.000 0.000 0.251 196 G HA3 0.360 4.320 3.960 0.000 0.000 0.251 196 G C -0.256 174.691 174.900 0.079 0.000 1.072 196 G CA 0.288 45.379 45.100 -0.016 0.000 0.787 196 G HN 0.073 nan 8.290 nan 0.000 0.537 197 V N -3.030 116.942 119.914 0.097 0.000 2.823 197 V HA 0.954 5.074 4.120 0.000 0.000 0.312 197 V C 0.592 176.727 176.094 0.069 0.000 1.072 197 V CA -0.278 62.064 62.300 0.070 0.000 0.937 197 V CB 1.070 32.941 31.823 0.080 0.000 1.013 197 V HN 1.331 nan 8.190 nan 0.000 0.430 198 G N 2.485 111.314 108.800 0.049 0.000 2.698 198 G HA2 -0.268 3.692 3.960 0.000 0.000 0.233 198 G HA3 -0.268 3.692 3.960 0.000 0.000 0.233 198 G C -0.082 174.879 174.900 0.102 0.000 1.352 198 G CA 0.736 45.883 45.100 0.079 0.000 0.879 198 G HN 1.836 nan 8.290 nan 0.000 0.567 199 F N -0.351 119.587 119.950 -0.020 0.000 2.161 199 F HA -0.036 4.491 4.527 0.000 0.000 0.300 199 F C 2.404 178.179 175.800 -0.043 0.000 1.089 199 F CA 2.562 60.527 58.000 -0.058 0.000 1.282 199 F CB -0.416 38.529 39.000 -0.091 0.000 1.010 199 F HN 0.514 nan 8.300 nan 0.000 0.485 200 Y N 1.040 121.305 120.300 -0.059 0.000 2.384 200 Y HA -0.215 4.335 4.550 0.000 0.000 0.289 200 Y C 2.751 178.561 175.900 -0.150 0.000 1.152 200 Y CA 1.388 59.443 58.100 -0.075 0.000 1.258 200 Y CB -0.661 37.805 38.460 0.011 0.000 0.979 200 Y HN 0.232 nan 8.280 nan 0.000 0.549 201 S N -0.613 115.031 115.700 -0.094 0.000 2.469 201 S HA -0.175 4.295 4.470 0.000 0.000 0.238 201 S C 2.164 176.610 174.600 -0.256 0.000 0.998 201 S CA 0.640 58.766 58.200 -0.124 0.000 0.957 201 S CB -0.729 62.438 63.200 -0.056 0.000 0.764 201 S HN 0.452 nan 8.310 nan 0.000 0.514 202 A N 1.114 123.638 122.820 -0.493 0.000 1.972 202 A HA 0.118 4.438 4.320 0.000 0.000 0.219 202 A C 1.597 178.756 177.584 -0.709 0.000 1.169 202 A CA 1.052 52.708 52.037 -0.634 0.000 0.635 202 A CB -1.000 17.446 19.000 -0.925 0.000 0.810 202 A HN 0.570 nan 8.150 nan 0.000 0.446 203 F N -0.024 119.618 119.950 -0.514 0.000 2.771 203 F HA 0.072 4.599 4.527 0.000 0.000 0.299 203 F C 1.694 177.313 175.800 -0.303 0.000 1.177 203 F CA 0.185 57.915 58.000 -0.450 0.000 1.450 203 F CB -0.494 38.122 39.000 -0.640 0.000 1.114 203 F HN 0.125 nan 8.300 nan 0.000 0.587 204 L N -0.544 120.578 121.223 -0.169 0.000 2.156 204 L HA -0.102 4.238 4.340 0.000 0.000 0.208 204 L C 2.001 178.770 176.870 -0.168 0.000 1.095 204 L CA 1.017 55.782 54.840 -0.126 0.000 0.770 204 L CB -0.324 41.635 42.059 -0.168 0.000 0.914 204 L HN 0.183 nan 8.230 nan 0.000 0.439 205 V N -5.220 114.481 119.914 -0.355 0.000 3.502 205 V HA 0.513 4.633 4.120 0.000 0.000 0.288 205 V C 0.557 176.460 176.094 -0.318 0.000 1.461 205 V CA -0.066 62.000 62.300 -0.390 0.000 1.029 205 V CB 0.098 31.426 31.823 -0.825 0.000 0.843 205 V HN 0.096 nan 8.190 nan 0.000 0.438 206 A N 0.090 122.735 122.820 -0.291 0.000 2.350 206 A HA 0.722 5.042 4.320 0.000 0.000 0.324 206 A C 0.260 177.839 177.584 -0.007 0.000 1.118 206 A CA -0.170 51.752 52.037 -0.193 0.000 0.783 206 A CB 1.455 20.268 19.000 -0.312 0.000 1.236 206 A HN 0.123 nan 8.150 nan 0.000 0.457 207 D N 0.287 120.688 120.400 0.001 0.000 2.213 207 D HA 0.078 4.718 4.640 0.000 0.000 0.205 207 D C 0.361 176.721 176.300 0.100 0.000 0.961 207 D CA 1.377 55.401 54.000 0.039 0.000 0.853 207 D CB 0.387 41.187 40.800 0.000 0.000 0.967 207 D HN 0.571 nan 8.370 nan 0.000 0.496 208 K N 0.048 120.495 120.400 0.078 0.000 2.498 208 K HA 0.452 4.772 4.320 0.000 0.000 0.254 208 K C -1.783 174.845 176.600 0.047 0.000 0.933 208 K CA -0.569 55.786 56.287 0.115 0.000 0.806 208 K CB 2.607 35.137 32.500 0.050 0.000 1.301 208 K HN -0.331 nan 8.250 nan 0.000 0.432 209 V N 5.026 124.999 119.914 0.099 0.000 2.487 209 V HA 0.500 4.620 4.120 0.000 0.000 0.298 209 V C -0.524 175.714 176.094 0.240 0.000 1.028 209 V CA -0.756 61.578 62.300 0.057 0.000 0.860 209 V CB 1.523 33.276 31.823 -0.115 0.000 0.991 209 V HN 0.640 nan 8.190 nan 0.000 0.427 210 I N 4.859 125.557 120.570 0.214 0.000 2.406 210 I HA 0.528 4.698 4.170 0.000 0.000 0.290 210 I C -0.712 175.592 176.117 0.312 0.000 0.999 210 I CA -0.788 60.672 61.300 0.267 0.000 1.124 210 I CB 2.084 40.183 38.000 0.165 0.000 1.289 210 I HN 0.263 nan 8.210 nan 0.000 0.441 211 V N 5.003 125.168 119.914 0.420 0.000 2.409 211 V HA 0.392 4.512 4.120 0.000 0.000 0.291 211 V C -0.063 176.159 176.094 0.214 0.000 1.020 211 V CA -0.399 62.064 62.300 0.272 0.000 0.848 211 V CB 1.795 33.706 31.823 0.147 0.000 0.990 211 V HN 0.719 nan 8.190 nan 0.000 0.430 212 T N 3.673 118.311 114.554 0.140 0.000 2.771 212 T HA 0.585 4.935 4.350 0.000 0.000 0.281 212 T C -0.238 174.504 174.700 0.070 0.000 0.982 212 T CA -0.320 61.847 62.100 0.112 0.000 0.978 212 T CB 1.405 70.323 68.868 0.084 0.000 0.930 212 T HN 0.618 nan 8.240 nan 0.000 0.447 213 S N 1.947 117.693 115.700 0.077 0.000 2.546 213 S HA 0.710 5.180 4.470 0.000 0.000 0.274 213 S C -1.561 173.084 174.600 0.076 0.000 1.121 213 S CA -0.839 57.389 58.200 0.047 0.000 0.887 213 S CB 1.381 64.583 63.200 0.004 0.000 1.094 213 S HN 0.596 nan 8.310 nan 0.000 0.474 214 K N 2.672 123.106 120.400 0.055 0.000 2.578 214 K HA 0.421 4.741 4.320 0.000 0.000 0.250 214 K C -1.580 175.065 176.600 0.075 0.000 0.955 214 K CA -0.554 55.776 56.287 0.071 0.000 0.825 214 K CB 0.805 33.325 32.500 0.032 0.000 1.151 214 K HN 0.746 nan 8.250 nan 0.000 0.432 215 H N 3.537 122.606 119.070 -0.000 0.000 2.529 215 H HA 0.350 4.906 4.556 0.000 0.000 0.348 215 H C 0.024 175.347 175.328 -0.008 0.000 1.152 215 H CA -0.381 55.656 56.048 -0.018 0.000 1.202 215 H CB 1.638 31.383 29.762 -0.029 0.000 1.562 215 H HN 0.670 nan 8.280 nan 0.000 0.515 216 N N 2.329 120.899 118.700 -0.217 0.000 2.258 216 N HA -0.162 4.578 4.740 0.000 0.000 0.187 216 N C 0.283 175.870 175.510 0.128 0.000 1.012 216 N CA 0.891 53.907 53.050 -0.056 0.000 0.870 216 N CB 0.097 38.494 38.487 -0.151 0.000 0.977 216 N HN 0.537 nan 8.380 nan 0.000 0.434 217 N N 0.645 119.592 118.700 0.413 0.000 2.295 217 N HA 0.056 4.796 4.740 0.000 0.000 0.221 217 N C -0.681 174.906 175.510 0.128 0.000 1.129 217 N CA 0.156 53.342 53.050 0.227 0.000 0.836 217 N CB 0.637 39.235 38.487 0.185 0.000 1.040 217 N HN 0.216 nan 8.380 nan 0.000 0.494 218 D N -1.179 119.308 120.400 0.145 0.000 2.713 218 D HA 0.137 4.777 4.640 0.000 0.000 0.306 218 D C -0.676 175.706 176.300 0.138 0.000 1.299 218 D CA -0.275 53.795 54.000 0.117 0.000 0.823 218 D CB 0.996 41.843 40.800 0.078 0.000 1.353 218 D HN 0.046 nan 8.370 nan 0.000 0.447 219 T N -1.609 113.048 114.554 0.172 0.000 2.881 219 T HA 0.440 4.790 4.350 0.000 0.000 0.278 219 T C 0.310 175.081 174.700 0.119 0.000 0.982 219 T CA -0.668 61.488 62.100 0.092 0.000 0.989 219 T CB 0.939 69.809 68.868 0.003 0.000 1.058 219 T HN 0.344 nan 8.240 nan 0.000 0.529 220 Q N 0.810 120.613 119.800 0.005 0.000 2.297 220 Q HA 0.198 4.538 4.340 0.000 0.000 0.267 220 Q C -1.072 174.863 176.000 -0.108 0.000 1.006 220 Q CA 0.045 55.859 55.803 0.018 0.000 0.896 220 Q CB 0.149 28.884 28.738 -0.005 0.000 1.186 220 Q HN 0.775 nan 8.270 nan 0.000 0.392 221 H N 2.233 121.331 119.070 0.048 0.000 2.771 221 H HA 0.575 5.131 4.556 0.000 0.000 0.367 221 H C -0.857 174.529 175.328 0.096 0.000 1.172 221 H CA -0.605 55.485 56.048 0.070 0.000 1.186 221 H CB 1.452 31.261 29.762 0.079 0.000 1.790 221 H HN 0.534 nan 8.280 nan 0.000 0.556 222 I N 1.014 121.733 120.570 0.249 0.000 2.465 222 I HA 0.199 4.369 4.170 0.000 0.000 0.291 222 I C -1.242 175.067 176.117 0.321 0.000 1.014 222 I CA -0.609 60.831 61.300 0.232 0.000 1.093 222 I CB 1.816 39.905 38.000 0.148 0.000 1.267 222 I HN 0.461 nan 8.210 nan 0.000 0.431 223 W N 6.712 128.081 121.300 0.116 0.000 2.702 223 W HA 0.544 5.204 4.660 0.000 0.000 0.331 223 W C -1.111 175.497 176.519 0.148 0.000 1.049 223 W CA -0.132 57.295 57.345 0.136 0.000 1.230 223 W CB 1.468 30.979 29.460 0.085 0.000 1.408 223 W HN 0.389 nan 8.180 nan 0.000 0.492 224 E N 3.554 123.590 120.200 -0.273 0.000 2.293 224 E HA 0.543 4.893 4.350 0.000 0.000 0.270 224 E C -1.465 174.743 176.600 -0.653 0.000 0.879 224 E CA -0.987 55.249 56.400 -0.274 0.000 0.756 224 E CB 2.365 32.005 29.700 -0.100 0.000 1.208 224 E HN 0.216 nan 8.360 nan 0.000 0.428 225 S N 1.004 116.468 115.700 -0.394 0.000 2.537 225 S HA 0.207 4.677 4.470 0.000 0.000 0.271 225 S C -1.366 173.286 174.600 0.088 0.000 1.148 225 S CA -0.689 57.379 58.200 -0.220 0.000 0.868 225 S CB 1.021 64.055 63.200 -0.276 0.000 1.115 225 S HN 0.647 nan 8.310 nan 0.000 0.461 226 D N 1.525 121.921 120.400 -0.006 0.000 2.440 226 D HA 0.171 4.811 4.640 0.000 0.000 0.216 226 D C 0.858 176.935 176.300 -0.371 0.000 1.150 226 D CA 0.698 54.669 54.000 -0.049 0.000 0.832 226 D CB -0.079 40.680 40.800 -0.070 0.000 0.992 226 D HN 1.134 nan 8.370 nan 0.000 0.502 227 S N -1.047 114.351 115.700 -0.504 0.000 2.765 227 S HA -0.253 4.217 4.470 0.000 0.000 0.266 227 S C 0.659 175.113 174.600 -0.243 0.000 1.302 227 S CA 0.955 58.709 58.200 -0.743 0.000 1.274 227 S CB -2.305 60.011 63.200 -1.474 0.000 1.559 227 S HN 0.373 nan 8.310 nan 0.000 0.658 228 N N 1.843 120.453 118.700 -0.150 0.000 2.516 228 N HA 0.231 4.971 4.740 0.000 0.000 0.197 228 N C 0.459 175.960 175.510 -0.015 0.000 1.064 228 N CA 1.122 54.128 53.050 -0.074 0.000 0.866 228 N CB 0.376 38.806 38.487 -0.095 0.000 1.255 228 N HN 1.015 nan 8.380 nan 0.000 0.447 229 E N -0.229 119.957 120.200 -0.024 0.000 2.456 229 E HA 0.537 4.887 4.350 0.000 0.000 0.276 229 E C -1.366 175.227 176.600 -0.011 0.000 0.981 229 E CA -0.994 55.382 56.400 -0.042 0.000 0.814 229 E CB 2.117 31.747 29.700 -0.116 0.000 1.382 229 E HN -0.030 nan 8.360 nan 0.000 0.459 230 F N -1.260 118.580 119.950 -0.182 0.000 2.641 230 F HA 0.796 5.323 4.527 0.000 0.000 0.308 230 F C -1.491 174.124 175.800 -0.310 0.000 1.105 230 F CA -0.641 57.121 58.000 -0.397 0.000 0.964 230 F CB 2.086 40.794 39.000 -0.488 0.000 1.294 230 F HN 0.404 nan 8.300 nan 0.000 0.442 231 S N 1.531 117.085 115.700 -0.242 0.000 2.570 231 S HA 0.825 5.295 4.470 0.000 0.000 0.286 231 S C -1.664 172.937 174.600 0.000 0.000 1.099 231 S CA -0.838 57.276 58.200 -0.144 0.000 0.913 231 S CB 2.081 65.205 63.200 -0.126 0.000 1.085 231 S HN 1.024 nan 8.310 nan 0.000 0.480 232 V N 3.973 123.960 119.914 0.122 0.000 2.733 232 V HA 0.782 4.902 4.120 0.000 0.000 0.306 232 V C -1.617 174.595 176.094 0.195 0.000 1.084 232 V CA -0.693 61.747 62.300 0.233 0.000 0.905 232 V CB 1.159 33.200 31.823 0.363 0.000 1.010 232 V HN 0.867 nan 8.190 nan 0.000 0.424 233 I N 3.987 124.683 120.570 0.211 0.000 2.894 233 I HA 0.945 5.115 4.170 0.000 0.000 0.302 233 I C 0.122 176.331 176.117 0.152 0.000 1.188 233 I CA -1.074 60.327 61.300 0.168 0.000 1.014 233 I CB 2.155 40.203 38.000 0.079 0.000 1.242 233 I HN 0.765 nan 8.210 nan 0.000 0.430 234 A N 2.631 125.463 122.820 0.021 0.000 2.511 234 A HA 0.104 4.424 4.320 0.000 0.000 0.242 234 A C -0.037 177.453 177.584 -0.156 0.000 1.069 234 A CA 0.107 51.949 52.037 -0.326 0.000 0.763 234 A CB -0.014 18.817 19.000 -0.281 0.000 1.001 234 A HN 0.807 nan 8.150 nan 0.000 0.498 235 D N 3.259 123.557 120.400 -0.171 0.000 2.358 235 D HA 0.137 4.777 4.640 0.000 0.000 0.258 235 D C -1.145 175.117 176.300 -0.064 0.000 1.223 235 D CA -1.453 52.508 54.000 -0.066 0.000 0.886 235 D CB 1.053 41.828 40.800 -0.042 0.000 1.120 235 D HN 0.306 nan 8.370 nan 0.000 0.482 236 P HA -0.041 nan 4.420 nan 0.000 0.230 236 P C 0.759 178.043 177.300 -0.026 0.000 1.158 236 P CA 0.436 63.517 63.100 -0.030 0.000 0.769 236 P CB 0.384 32.074 31.700 -0.018 0.000 0.807 237 R N -0.399 120.086 120.500 -0.024 0.000 2.299 237 R HA 0.254 4.594 4.340 0.000 0.000 0.197 237 R C 1.390 177.675 176.300 -0.025 0.000 0.971 237 R CA 0.509 56.596 56.100 -0.021 0.000 1.030 237 R CB -0.356 29.933 30.300 -0.018 0.000 0.932 237 R HN 0.204 nan 8.270 nan 0.000 0.477 238 G N 1.721 110.500 108.800 -0.034 0.000 2.593 238 G HA2 -0.347 3.613 3.960 0.000 0.000 0.237 238 G HA3 -0.347 3.613 3.960 0.000 0.000 0.237 238 G C -0.674 174.209 174.900 -0.029 0.000 1.312 238 G CA -0.194 44.885 45.100 -0.035 0.000 0.896 238 G HN 0.407 nan 8.290 nan 0.000 0.574 239 N N 0.934 119.621 118.700 -0.022 0.000 2.448 239 N HA 0.410 5.150 4.740 0.000 0.000 0.250 239 N C 1.515 177.015 175.510 -0.016 0.000 1.136 239 N CA 1.061 54.102 53.050 -0.015 0.000 0.953 239 N CB 0.592 39.074 38.487 -0.010 0.000 1.251 239 N HN 0.972 nan 8.380 nan 0.000 0.502 240 T N 0.173 114.717 114.554 -0.016 0.000 3.015 240 T HA 0.114 4.464 4.350 0.000 0.000 0.250 240 T C 1.525 176.212 174.700 -0.023 0.000 1.057 240 T CA 0.105 62.193 62.100 -0.020 0.000 1.066 240 T CB -0.136 68.718 68.868 -0.023 0.000 0.959 240 T HN 0.339 nan 8.240 nan 0.000 0.488 241 L N 0.615 121.827 121.223 -0.020 0.000 2.375 241 L HA 0.368 4.708 4.340 0.000 0.000 0.215 241 L C 2.511 179.363 176.870 -0.031 0.000 1.108 241 L CA 0.752 55.576 54.840 -0.026 0.000 0.830 241 L CB -0.676 41.371 42.059 -0.019 0.000 0.959 241 L HN 0.599 nan 8.230 nan 0.000 0.457 242 G N 0.558 109.343 108.800 -0.024 0.000 3.444 242 G HA2 -0.341 3.619 3.960 0.000 0.000 0.222 242 G HA3 -0.341 3.619 3.960 0.000 0.000 0.222 242 G C 0.557 175.436 174.900 -0.034 0.000 1.358 242 G CA 0.429 45.513 45.100 -0.028 0.000 0.880 242 G HN 0.357 nan 8.290 nan 0.000 0.555 243 R N -0.257 120.217 120.500 -0.044 0.000 2.736 243 R HA 0.541 4.881 4.340 0.000 0.000 0.250 243 R C -0.015 176.246 176.300 -0.065 0.000 1.098 243 R CA 0.674 56.739 56.100 -0.058 0.000 0.978 243 R CB 0.616 30.866 30.300 -0.084 0.000 1.263 243 R HN 2.268 nan 8.270 nan 0.000 0.460 244 G N 0.918 109.682 108.800 -0.060 0.000 2.316 244 G HA2 0.045 4.005 3.960 0.000 0.000 0.349 244 G HA3 0.045 4.005 3.960 0.000 0.000 0.349 244 G C -1.529 173.347 174.900 -0.040 0.000 1.274 244 G CA -0.373 44.688 45.100 -0.065 0.000 1.018 244 G HN 0.594 nan 8.290 nan 0.000 0.486 245 T N 0.218 114.747 114.554 -0.042 0.000 2.933 245 T HA 0.695 5.045 4.350 0.000 0.000 0.305 245 T C -0.759 173.940 174.700 -0.001 0.000 1.092 245 T CA -0.214 61.872 62.100 -0.022 0.000 1.008 245 T CB 2.000 70.841 68.868 -0.045 0.000 1.102 245 T HN 0.742 nan 8.240 nan 0.000 0.469 246 T N 3.508 118.080 114.554 0.030 0.000 2.792 246 T HA 0.537 4.887 4.350 0.000 0.000 0.280 246 T C -0.362 174.401 174.700 0.104 0.000 0.990 246 T CA -0.640 61.501 62.100 0.067 0.000 0.960 246 T CB 0.439 69.350 68.868 0.072 0.000 0.939 246 T HN 0.340 nan 8.240 nan 0.000 0.439 247 I N 3.694 124.336 120.570 0.120 0.000 2.339 247 I HA 0.310 4.480 4.170 0.000 0.000 0.290 247 I C 0.468 176.668 176.117 0.140 0.000 0.994 247 I CA -0.460 60.922 61.300 0.136 0.000 1.191 247 I CB 1.069 39.144 38.000 0.124 0.000 1.343 247 I HN 0.530 nan 8.210 nan 0.000 0.458 248 T N 7.695 122.331 114.554 0.137 0.000 2.770 248 T HA 0.568 4.918 4.350 0.000 0.000 0.283 248 T C 0.087 174.771 174.700 -0.026 0.000 0.988 248 T CA -0.428 61.715 62.100 0.073 0.000 0.957 248 T CB 1.074 70.045 68.868 0.171 0.000 0.930 248 T HN 0.251 nan 8.240 nan 0.000 0.443 249 L N 3.596 124.750 121.223 -0.115 0.000 2.287 249 L HA 0.515 4.856 4.340 0.000 0.000 0.287 249 L C -0.200 176.585 176.870 -0.142 0.000 1.022 249 L CA -1.122 53.627 54.840 -0.151 0.000 0.814 249 L CB 1.550 43.485 42.059 -0.207 0.000 1.217 249 L HN 0.331 nan 8.230 nan 0.000 0.420 250 V N 5.398 125.250 119.914 -0.103 0.000 2.322 250 V HA 0.206 4.326 4.120 0.000 0.000 0.258 250 V C 0.601 176.646 176.094 -0.082 0.000 1.074 250 V CA -0.340 61.917 62.300 -0.072 0.000 0.909 250 V CB 0.655 32.458 31.823 -0.033 0.000 1.090 250 V HN 0.533 nan 8.190 nan 0.000 0.486 251 L N 4.527 125.699 121.223 -0.084 0.000 2.461 251 L HA 0.258 4.598 4.340 0.000 0.000 0.272 251 L C 0.810 177.653 176.870 -0.045 0.000 1.197 251 L CA -0.125 54.665 54.840 -0.083 0.000 0.836 251 L CB 0.256 42.289 42.059 -0.043 0.000 1.105 251 L HN 0.513 nan 8.230 nan 0.000 0.477 252 K N 1.127 121.501 120.400 -0.044 0.000 2.219 252 K HA 0.142 4.462 4.320 0.000 0.000 0.258 252 K C 1.288 177.888 176.600 0.001 0.000 1.008 252 K CA 0.350 56.626 56.287 -0.019 0.000 0.928 252 K CB 0.610 33.101 32.500 -0.016 0.000 0.983 252 K HN 0.671 nan 8.250 nan 0.000 0.484 253 E N 2.341 122.543 120.200 0.003 0.000 2.070 253 E HA -0.236 4.114 4.350 0.000 0.000 0.197 253 E C 1.495 178.105 176.600 0.017 0.000 1.004 253 E CA 2.010 58.415 56.400 0.009 0.000 0.805 253 E CB -0.782 28.921 29.700 0.006 0.000 0.744 253 E HN 0.797 nan 8.360 nan 0.000 0.451 254 E N -0.216 119.997 120.200 0.022 0.000 2.516 254 E HA 0.249 4.599 4.350 0.000 0.000 0.199 254 E C 1.490 178.124 176.600 0.056 0.000 1.069 254 E CA 0.813 57.232 56.400 0.032 0.000 0.876 254 E CB 0.156 29.877 29.700 0.035 0.000 0.843 254 E HN 0.492 nan 8.360 nan 0.000 0.530 255 A N 0.795 123.659 122.820 0.073 0.000 2.500 255 A HA 0.259 4.579 4.320 0.000 0.000 0.267 255 A C 1.737 179.408 177.584 0.145 0.000 1.290 255 A CA -0.190 51.950 52.037 0.172 0.000 0.928 255 A CB 0.075 19.172 19.000 0.162 0.000 1.066 255 A HN 0.138 nan 8.150 nan 0.000 0.516 256 S N -0.004 115.727 115.700 0.052 0.000 2.440 256 S HA -0.158 4.312 4.470 0.000 0.000 0.240 256 S C 1.807 176.405 174.600 -0.004 0.000 1.014 256 S CA 1.645 59.864 58.200 0.032 0.000 0.980 256 S CB -0.462 62.747 63.200 0.014 0.000 0.775 256 S HN 0.885 nan 8.310 nan 0.000 0.499 257 D N 0.088 120.427 120.400 -0.102 0.000 2.221 257 D HA -0.139 4.501 4.640 0.000 0.000 0.204 257 D C 1.294 177.438 176.300 -0.259 0.000 0.982 257 D CA 0.951 54.812 54.000 -0.231 0.000 0.857 257 D CB -0.934 39.630 40.800 -0.393 0.000 0.934 257 D HN 0.702 nan 8.370 nan 0.000 0.475 258 Y N -0.731 119.622 120.300 0.089 0.000 2.477 258 Y HA 0.380 4.930 4.550 0.000 0.000 0.303 258 Y C 1.826 177.795 175.900 0.115 0.000 1.202 258 Y CA -0.008 58.172 58.100 0.133 0.000 1.282 258 Y CB 0.198 38.758 38.460 0.168 0.000 1.071 258 Y HN 0.165 nan 8.280 nan 0.000 0.510 259 L N -0.591 120.727 121.223 0.157 0.000 2.766 259 L HA 0.151 4.491 4.340 0.000 0.000 0.242 259 L C 0.298 177.243 176.870 0.125 0.000 1.136 259 L CA 0.074 54.995 54.840 0.134 0.000 0.933 259 L CB 0.342 42.454 42.059 0.088 0.000 1.241 259 L HN -0.002 nan 8.230 nan 0.000 0.522 260 E N 1.146 121.405 120.200 0.099 0.000 2.194 260 E HA 0.033 4.383 4.350 0.000 0.000 0.284 260 E C 0.707 177.380 176.600 0.122 0.000 1.035 260 E CA -0.196 56.258 56.400 0.090 0.000 0.836 260 E CB 2.197 31.918 29.700 0.036 0.000 1.070 260 E HN -0.032 nan 8.360 nan 0.000 0.401 261 L N 4.948 126.260 121.223 0.148 0.000 2.013 261 L HA -0.285 4.055 4.340 0.000 0.000 0.212 261 L C 2.023 178.954 176.870 0.102 0.000 1.073 261 L CA 3.022 57.956 54.840 0.156 0.000 0.753 261 L CB -0.865 41.292 42.059 0.163 0.000 0.890 261 L HN 0.774 nan 8.230 nan 0.000 0.432 262 D N -3.044 117.395 120.400 0.065 0.000 2.144 262 D HA -0.191 4.449 4.640 0.000 0.000 0.199 262 D C 1.922 178.250 176.300 0.046 0.000 0.984 262 D CA 1.857 55.881 54.000 0.039 0.000 0.834 262 D CB -0.925 39.887 40.800 0.020 0.000 0.955 262 D HN 0.517 nan 8.370 nan 0.000 0.465 263 T N 0.135 114.720 114.554 0.053 0.000 2.737 263 T HA -0.038 4.312 4.350 0.000 0.000 0.265 263 T C 2.106 176.874 174.700 0.112 0.000 1.038 263 T CA 0.916 63.049 62.100 0.055 0.000 1.144 263 T CB -0.114 68.758 68.868 0.007 0.000 0.866 263 T HN 0.366 nan 8.240 nan 0.000 0.434 264 I N 1.506 122.167 120.570 0.152 0.000 2.226 264 I HA -0.107 4.064 4.170 0.000 0.000 0.245 264 I C 2.248 178.450 176.117 0.142 0.000 1.100 264 I CA 1.509 62.924 61.300 0.191 0.000 1.374 264 I CB -0.951 37.184 38.000 0.226 0.000 1.057 264 I HN 0.286 nan 8.210 nan 0.000 0.413 265 K N 0.912 121.381 120.400 0.115 0.000 2.097 265 K HA -0.180 4.140 4.320 0.000 0.000 0.206 265 K C 2.185 178.813 176.600 0.047 0.000 1.049 265 K CA 1.699 58.036 56.287 0.083 0.000 0.933 265 K CB -0.601 31.936 32.500 0.061 0.000 0.717 265 K HN 0.544 nan 8.250 nan 0.000 0.442 266 N N 1.594 120.316 118.700 0.038 0.000 2.058 266 N HA -0.121 4.619 4.740 0.000 0.000 0.191 266 N C 1.955 177.454 175.510 -0.019 0.000 1.037 266 N CA 1.538 54.591 53.050 0.004 0.000 0.848 266 N CB -0.796 37.695 38.487 0.007 0.000 1.021 266 N HN 0.038 nan 8.380 nan 0.000 0.422 267 L N 0.200 121.438 121.223 0.024 0.000 2.056 267 L HA -0.089 4.251 4.340 0.000 0.000 0.207 267 L C 2.606 179.485 176.870 0.014 0.000 1.078 267 L CA 0.824 55.668 54.840 0.008 0.000 0.749 267 L CB -0.361 41.789 42.059 0.150 0.000 0.901 267 L HN 0.281 nan 8.230 nan 0.000 0.433 268 V N 0.291 120.244 119.914 0.066 0.000 2.287 268 V HA -0.339 3.781 4.120 0.000 0.000 0.248 268 V C 2.598 178.705 176.094 0.022 0.000 1.053 268 V CA 2.061 64.406 62.300 0.075 0.000 1.027 268 V CB -0.563 31.314 31.823 0.090 0.000 0.646 268 V HN 0.459 nan 8.190 nan 0.000 0.447 269 K N 0.339 120.730 120.400 -0.014 0.000 2.103 269 K HA -0.269 4.051 4.320 0.000 0.000 0.207 269 K C 2.278 178.822 176.600 -0.093 0.000 1.048 269 K CA 1.970 58.228 56.287 -0.048 0.000 0.930 269 K CB -0.173 32.299 32.500 -0.047 0.000 0.716 269 K HN 0.421 nan 8.250 nan 0.000 0.444 270 K N -0.543 119.754 120.400 -0.170 0.000 2.057 270 K HA -0.161 4.159 4.320 0.000 0.000 0.207 270 K C 0.993 177.403 176.600 -0.316 0.000 1.049 270 K CA 1.438 57.529 56.287 -0.327 0.000 0.931 270 K CB 0.003 32.151 32.500 -0.587 0.000 0.714 270 K HN 0.193 nan 8.250 nan 0.000 0.440 271 Y N -0.232 120.076 120.300 0.012 0.000 2.458 271 Y HA 0.142 4.692 4.550 0.000 0.000 0.256 271 Y C 1.365 177.282 175.900 0.029 0.000 1.159 271 Y CA 0.004 58.119 58.100 0.026 0.000 1.261 271 Y CB 0.774 39.231 38.460 -0.005 0.000 1.119 271 Y HN 0.115 nan 8.280 nan 0.000 0.524 272 S N -1.721 114.044 115.700 0.108 0.000 2.602 272 S HA 0.083 4.553 4.470 0.000 0.000 0.240 272 S C 1.150 175.728 174.600 -0.037 0.000 0.992 272 S CA -0.364 57.868 58.200 0.054 0.000 0.971 272 S CB 0.135 63.349 63.200 0.025 0.000 0.855 272 S HN 0.126 nan 8.310 nan 0.000 0.481 273 Q N 0.441 120.179 119.800 -0.105 0.000 2.378 273 Q HA 0.249 4.589 4.340 0.000 0.000 0.205 273 Q C 0.185 175.831 176.000 -0.591 0.000 0.954 273 Q CA 0.855 56.447 55.803 -0.352 0.000 0.901 273 Q CB -0.467 27.994 28.738 -0.462 0.000 0.981 273 Q HN 0.731 nan 8.270 nan 0.000 0.483 274 F N -0.185 119.772 119.950 0.012 0.000 2.664 274 F HA 0.174 4.701 4.527 0.000 0.000 0.303 274 F C 0.526 176.327 175.800 0.002 0.000 1.092 274 F CA -0.500 57.502 58.000 0.003 0.000 1.305 274 F CB 0.562 39.571 39.000 0.014 0.000 1.054 274 F HN -0.122 nan 8.300 nan 0.000 0.565 275 I N 1.245 121.868 120.570 0.088 0.000 2.474 275 I HA 0.028 4.198 4.170 0.000 0.000 0.287 275 I C 0.823 176.931 176.117 -0.015 0.000 1.048 275 I CA -0.012 61.346 61.300 0.096 0.000 1.383 275 I CB 0.359 38.433 38.000 0.123 0.000 1.412 275 I HN 0.148 nan 8.210 nan 0.000 0.531 276 N N 5.340 123.968 118.700 -0.120 0.000 2.501 276 N HA 0.065 4.805 4.740 0.000 0.000 0.195 276 N C -0.524 174.509 175.510 -0.795 0.000 1.213 276 N CA 0.452 53.217 53.050 -0.476 0.000 0.864 276 N CB -0.024 38.063 38.487 -0.667 0.000 0.999 276 N HN 0.374 nan 8.380 nan 0.000 0.454 277 F N 0.125 120.057 119.950 -0.029 0.000 2.588 277 F HA 0.449 4.976 4.527 0.000 0.000 0.314 277 F C -2.266 173.488 175.800 -0.077 0.000 1.069 277 F CA -2.782 55.195 58.000 -0.038 0.000 0.931 277 F CB 1.547 40.533 39.000 -0.023 0.000 1.260 277 F HN -0.286 nan 8.300 nan 0.000 0.465 278 P HA 0.247 nan 4.420 nan 0.000 0.271 278 P C -0.733 176.444 177.300 -0.206 0.000 1.216 278 P CA 0.267 63.276 63.100 -0.152 0.000 0.771 278 P CB 0.554 32.166 31.700 -0.148 0.000 0.864 279 I N 4.073 124.444 120.570 -0.333 0.000 2.439 279 I HA 0.330 4.500 4.170 0.000 0.000 0.285 279 I C -0.467 175.495 176.117 -0.258 0.000 1.021 279 I CA -0.757 60.437 61.300 -0.177 0.000 1.091 279 I CB 1.088 39.062 38.000 -0.044 0.000 1.242 279 I HN 0.305 nan 8.210 nan 0.000 0.439 280 Y N 4.853 125.191 120.300 0.064 0.000 2.528 280 Y HA 0.668 5.218 4.550 0.000 0.000 0.335 280 Y C -0.031 176.068 175.900 0.332 0.000 1.093 280 Y CA -1.010 57.204 58.100 0.190 0.000 1.134 280 Y CB 1.940 40.519 38.460 0.198 0.000 1.253 280 Y HN 0.120 nan 8.280 nan 0.000 0.478 281 V N 1.369 121.643 119.914 0.600 0.000 2.588 281 V HA 0.121 4.241 4.120 0.000 0.000 0.304 281 V C -0.911 175.572 176.094 0.649 0.000 1.042 281 V CA -1.288 61.353 62.300 0.567 0.000 0.877 281 V CB 1.864 33.888 31.823 0.336 0.000 0.996 281 V HN 0.836 nan 8.190 nan 0.000 0.425 282 W N 4.830 126.367 121.300 0.396 0.000 2.469 282 W HA 0.382 5.042 4.660 0.000 0.000 0.321 282 W C -0.380 176.270 176.519 0.218 0.000 1.415 282 W CA 0.404 57.771 57.345 0.037 0.000 1.308 282 W CB 0.953 30.317 29.460 -0.160 0.000 1.368 282 W HN 0.617 nan 8.180 nan 0.000 0.546 283 S N 2.917 118.473 115.700 -0.239 0.000 2.627 283 S HA 0.374 4.844 4.470 0.000 0.000 0.283 283 S C -0.329 173.579 174.600 -1.154 0.000 1.127 283 S CA -0.840 57.056 58.200 -0.506 0.000 0.863 283 S CB 1.819 64.854 63.200 -0.275 0.000 1.121 283 S HN 0.468 nan 8.310 nan 0.000 0.479 284 S N -0.112 114.604 115.700 -1.639 0.000 2.632 284 S HA 0.844 5.314 4.470 0.000 0.000 0.271 284 S C -0.389 173.748 174.600 -0.771 0.000 1.260 284 S CA -0.657 56.552 58.200 -1.652 0.000 1.010 284 S CB 0.836 63.072 63.200 -1.607 0.000 0.965 284 S HN 1.107 nan 8.310 nan 0.000 0.534 285 K N 0.595 120.653 120.400 -0.569 0.000 2.565 285 K HA 0.671 4.991 4.320 0.000 0.000 0.251 285 K C -0.294 176.168 176.600 -0.231 0.000 0.956 285 K CA -0.412 55.680 56.287 -0.326 0.000 0.809 285 K CB 0.982 33.322 32.500 -0.266 0.000 1.267 285 K HN 1.215 nan 8.250 nan 0.000 0.438 329 T N 1.798 116.360 114.554 0.014 0.000 2.761 329 T HA 0.514 4.864 4.350 0.000 0.000 0.296 329 T C -0.212 174.513 174.700 0.040 0.000 0.934 329 T CA -0.269 61.829 62.100 -0.003 0.000 1.091 329 T CB 0.487 69.380 68.868 0.041 0.000 0.896 329 T HN 0.552 nan 8.240 nan 0.000 0.515 330 V N 4.010 123.890 119.914 -0.057 0.000 2.628 330 V HA 0.499 4.619 4.120 0.000 0.000 0.306 330 V C -0.837 175.134 176.094 -0.204 0.000 1.045 330 V CA -1.038 61.246 62.300 -0.027 0.000 0.905 330 V CB 1.797 33.583 31.823 -0.061 0.000 0.997 330 V HN 0.836 nan 8.190 nan 0.000 0.436 331 W N 2.411 123.482 121.300 -0.381 0.000 2.520 331 W HA 0.705 5.365 4.660 0.000 0.000 0.323 331 W C -0.099 175.652 176.519 -1.280 0.000 1.062 331 W CA -0.066 56.788 57.345 -0.817 0.000 1.215 331 W CB 1.421 30.361 29.460 -0.866 0.000 1.340 331 W HN 0.599 nan 8.180 nan 0.000 0.516 332 D N 0.263 119.871 120.400 -1.320 0.000 2.692 332 D HA 0.296 4.936 4.640 0.000 0.000 0.290 332 D C -1.770 174.149 176.300 -0.635 0.000 1.281 332 D CA -0.944 52.410 54.000 -1.078 0.000 0.804 332 D CB 0.823 41.394 40.800 -0.381 0.000 1.331 332 D HN 0.252 nan 8.370 nan 0.000 0.432 333 W N 1.437 122.781 121.300 0.073 0.000 2.368 333 W HA 0.288 4.948 4.660 0.000 0.000 0.316 333 W C 0.609 177.234 176.519 0.177 0.000 1.375 333 W CA -0.249 57.213 57.345 0.196 0.000 1.261 333 W CB 0.431 29.890 29.460 -0.001 0.000 1.298 333 W HN 0.169 nan 8.180 nan 0.000 0.539 334 E N 3.792 124.288 120.200 0.493 0.000 2.145 334 E HA 0.216 4.566 4.350 0.000 0.000 0.270 334 E C -1.095 175.728 176.600 0.372 0.000 0.906 334 E CA -1.192 55.402 56.400 0.324 0.000 0.761 334 E CB 0.988 30.766 29.700 0.130 0.000 1.116 334 E HN 0.371 nan 8.360 nan 0.000 0.408 335 L N 5.549 126.939 121.223 0.278 0.000 2.477 335 L HA 0.029 4.369 4.340 0.000 0.000 0.272 335 L C 0.520 177.357 176.870 -0.056 0.000 1.157 335 L CA 0.558 55.366 54.840 -0.054 0.000 0.889 335 L CB 0.559 42.572 42.059 -0.077 0.000 1.158 335 L HN 0.811 nan 8.230 nan 0.000 0.473 336 M N 3.178 122.716 119.600 -0.104 0.000 2.465 336 M HA 0.178 4.658 4.480 0.000 0.000 0.249 336 M C -0.031 176.218 176.300 -0.084 0.000 1.130 336 M CA 0.252 55.520 55.300 -0.054 0.000 1.067 336 M CB -1.045 31.549 32.600 -0.009 0.000 1.394 336 M HN 0.794 nan 8.290 nan 0.000 0.483 337 N N 0.000 118.622 118.700 -0.130 0.000 1.763 337 N HA 0.000 4.740 4.740 0.000 0.000 0.220 337 N CA 0.000 52.976 53.050 -0.124 0.000 0.885 337 N CB 0.000 38.414 38.487 -0.121 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667