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 1f8b_1_A DATA FIRST_RESID 12 DATA SEQUENCE WXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXYXX XXXXXXXXXX RDFNNLTKGL cTINSWHIYG KDNAVRIGED DATA SEQUENCE SDVLVTREPY VScDPDEcRF YALSQGTTIR GKHSNGTIHD RSQYRALISW DATA SEQUENCE PLSSPPTVNS RVEcIGWSST ScHDGKTRMS IcISGPNNNA SAVIWYNRRP DATA SEQUENCE VTEINTWARN ILRTQESEcV cHNGVcPVVF TDGSATGPAE TRIYYFKEGK DATA SEQUENCE ILKWEPLAGT AKHIEEcScY GERAEITcTc RDNWQGSNRP VIRIDPVAMT DATA SEQUENCE HTSQYIcSPV LTDNPRPNDP TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW DATA SEQUENCE LGRTISIASR SGYEMLKVPN ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM DATA SEQUENCE DAEGEcYRAc FYVELIRGRP KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG DATA SEQUENCE AKIEYFL 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.570 176.519 0.085 0.000 1.175 12 W CA 0.000 57.395 57.345 0.083 0.000 1.226 12 W CB 0.000 29.481 29.460 0.034 0.000 1.126 83 D N -0.154 120.240 120.400 -0.010 0.000 2.350 83 D HA 0.430 5.071 4.640 0.002 0.000 0.238 83 D C -0.581 175.745 176.300 0.043 0.000 0.989 83 D CA -0.427 53.542 54.000 -0.051 0.000 0.921 83 D CB 1.183 42.004 40.800 0.035 0.000 1.297 83 D HN -0.045 nan 8.370 nan 0.000 0.490 84 F N 1.080 121.112 119.950 0.136 0.000 2.518 84 F HA 0.048 4.577 4.527 0.003 0.000 0.359 84 F C 1.437 177.327 175.800 0.149 0.000 1.118 84 F CA -0.434 57.661 58.000 0.159 0.000 1.287 84 F CB 0.446 39.508 39.000 0.102 0.000 1.132 84 F HN 0.156 nan 8.300 nan 0.000 0.587 85 N N 2.694 121.656 118.700 0.436 0.000 2.530 85 N HA 0.110 4.851 4.740 0.002 0.000 0.273 85 N C -1.208 174.372 175.510 0.118 0.000 1.173 85 N CA -0.220 52.981 53.050 0.253 0.000 0.967 85 N CB 0.413 39.018 38.487 0.197 0.000 1.109 85 N HN 0.412 nan 8.380 nan 0.000 0.453 86 N N 2.724 121.465 118.700 0.069 0.000 2.321 86 N HA 0.286 5.027 4.740 0.002 0.000 0.299 86 N C -0.813 174.860 175.510 0.271 0.000 1.048 86 N CA -0.482 52.587 53.050 0.032 0.000 0.836 86 N CB 1.458 39.926 38.487 -0.032 0.000 1.269 86 N HN 0.457 nan 8.380 nan 0.000 0.486 87 L N 1.705 123.256 121.223 0.547 0.000 2.382 87 L HA 0.127 4.469 4.340 0.002 0.000 0.259 87 L C 1.675 178.725 176.870 0.300 0.000 1.291 87 L CA -0.107 54.991 54.840 0.429 0.000 1.176 87 L CB -0.880 41.358 42.059 0.299 0.000 1.373 87 L HN 0.661 nan 8.230 nan 0.000 0.426 88 T N -2.598 112.076 114.554 0.200 0.000 3.067 88 T HA 0.088 4.439 4.350 0.002 0.000 0.257 88 T C 0.839 175.479 174.700 -0.099 0.000 1.105 88 T CA 0.055 62.191 62.100 0.058 0.000 1.104 88 T CB 0.159 69.053 68.868 0.043 0.000 0.925 88 T HN 0.348 nan 8.240 nan 0.000 0.498 89 K N 0.783 120.963 120.400 -0.367 0.000 2.106 89 K HA 0.650 4.972 4.320 0.002 0.000 0.246 89 K C 0.435 176.813 176.600 -0.371 0.000 0.987 89 K CA -0.961 54.992 56.287 -0.557 0.000 0.904 89 K CB 1.353 33.226 32.500 -1.046 0.000 1.071 89 K HN 0.224 nan 8.250 nan 0.000 0.453 90 G N 0.626 109.296 108.800 -0.217 0.000 2.511 90 G HA2 0.444 4.405 3.960 0.002 0.000 0.316 90 G HA3 0.444 4.405 3.960 0.002 0.000 0.316 90 G C -0.393 174.491 174.900 -0.026 0.000 1.210 90 G CA -0.963 44.110 45.100 -0.045 0.000 0.969 90 G HN 0.363 nan 8.290 nan 0.000 0.492 91 L N -0.407 120.859 121.223 0.072 0.000 2.452 91 L HA 0.177 4.519 4.340 0.002 0.000 0.267 91 L C 0.495 177.347 176.870 -0.031 0.000 1.188 91 L CA -0.666 54.205 54.840 0.051 0.000 0.821 91 L CB 0.538 42.634 42.059 0.061 0.000 1.102 91 L HN 0.368 nan 8.230 nan 0.000 0.470 92 c N 0.669 119.221 118.600 -0.080 0.000 2.580 92 c HA 0.189 4.761 4.570 0.002 0.000 0.371 92 c C 0.918 174.926 174.090 -0.136 0.000 1.308 92 c CA -0.593 55.671 56.329 -0.109 0.000 2.428 92 c CB 0.448 42.877 42.510 -0.135 0.000 2.529 92 c HN 0.696 nan 8.230 nan 0.000 0.657 93 T N 2.757 117.238 114.554 -0.120 0.000 2.834 93 T HA 0.260 4.612 4.350 0.002 0.000 0.298 93 T C -0.081 174.481 174.700 -0.230 0.000 0.966 93 T CA 0.384 62.418 62.100 -0.111 0.000 1.141 93 T CB -0.134 68.693 68.868 -0.068 0.000 0.905 93 T HN 0.356 nan 8.240 nan 0.000 0.535 94 I N 4.137 124.558 120.570 -0.249 0.000 2.297 94 I HA 0.254 4.426 4.170 0.002 0.000 0.291 94 I C 1.070 176.967 176.117 -0.365 0.000 1.033 94 I CA -0.145 60.816 61.300 -0.566 0.000 1.253 94 I CB 0.552 37.988 38.000 -0.939 0.000 1.396 94 I HN 0.719 nan 8.210 nan 0.000 0.476 95 N N 2.995 121.357 118.700 -0.564 0.000 2.227 95 N HA 0.105 4.847 4.740 0.002 0.000 0.196 95 N C -0.212 174.921 175.510 -0.628 0.000 1.142 95 N CA -0.058 52.574 53.050 -0.697 0.000 0.887 95 N CB 0.579 38.296 38.487 -1.283 0.000 1.022 95 N HN 0.726 nan 8.380 nan 0.000 0.500 96 S N -1.160 114.121 115.700 -0.698 0.000 2.669 96 S HA 0.410 4.881 4.470 0.002 0.000 0.266 96 S C -2.329 171.781 174.600 -0.816 0.000 1.149 96 S CA -1.095 56.792 58.200 -0.521 0.000 0.842 96 S CB 0.917 64.034 63.200 -0.138 0.000 1.160 96 S HN 0.177 nan 8.310 nan 0.000 0.487 97 W N 1.819 123.034 121.300 -0.142 0.000 2.739 97 W HA 0.635 5.297 4.660 0.002 0.000 0.331 97 W C 0.077 176.594 176.519 -0.002 0.000 1.049 97 W CA -0.426 56.844 57.345 -0.125 0.000 1.234 97 W CB 1.253 30.696 29.460 -0.028 0.000 1.404 97 W HN 0.891 nan 8.180 nan 0.000 0.477 98 H N 1.427 120.596 119.070 0.164 0.000 2.533 98 H HA 0.571 5.128 4.556 0.002 0.000 0.343 98 H C -0.533 174.858 175.328 0.105 0.000 1.160 98 H CA -1.133 55.001 56.048 0.142 0.000 1.218 98 H CB 2.023 31.831 29.762 0.077 0.000 1.566 98 H HN 0.459 nan 8.280 nan 0.000 0.522 99 I N 3.045 123.734 120.570 0.197 0.000 2.618 99 I HA -0.072 4.100 4.170 0.002 0.000 0.284 99 I C 0.075 176.273 176.117 0.136 0.000 1.146 99 I CA 0.174 61.430 61.300 -0.073 0.000 1.425 99 I CB -0.140 37.694 38.000 -0.275 0.000 1.383 99 I HN 0.694 nan 8.210 nan 0.000 0.562 100 Y N 6.583 126.797 120.300 -0.143 0.000 2.576 100 Y HA 0.556 5.107 4.550 0.002 0.000 0.282 100 Y C 0.899 176.804 175.900 0.009 0.000 1.139 100 Y CA 0.632 58.731 58.100 -0.001 0.000 1.265 100 Y CB 0.448 38.892 38.460 -0.026 0.000 1.376 100 Y HN 0.544 nan 8.280 nan 0.000 0.511 101 G N 0.598 109.385 108.800 -0.023 0.000 2.704 101 G HA2 0.508 4.470 3.960 0.002 0.000 0.293 101 G HA3 0.508 4.470 3.960 0.002 0.000 0.293 101 G C -2.107 172.852 174.900 0.100 0.000 1.421 101 G CA -0.831 44.255 45.100 -0.023 0.000 0.870 101 G HN 0.014 nan 8.290 nan 0.000 0.492 102 K N 0.288 120.770 120.400 0.137 0.000 2.575 102 K HA 0.270 4.591 4.320 0.002 0.000 0.255 102 K C -0.716 176.018 176.600 0.224 0.000 0.953 102 K CA -0.552 55.830 56.287 0.159 0.000 0.840 102 K CB 1.761 34.285 32.500 0.040 0.000 1.303 102 K HN 0.551 nan 8.250 nan 0.000 0.438 103 D N 2.593 123.189 120.400 0.326 0.000 2.389 103 D HA -0.024 4.618 4.640 0.002 0.000 0.206 103 D C -0.225 176.182 176.300 0.179 0.000 1.055 103 D CA 0.088 54.262 54.000 0.290 0.000 0.856 103 D CB 0.062 41.165 40.800 0.506 0.000 0.957 103 D HN 0.629 nan 8.370 nan 0.000 0.509 104 N N 0.524 119.320 118.700 0.160 0.000 2.710 104 N HA -0.250 4.491 4.740 0.002 0.000 0.249 104 N C 1.150 176.722 175.510 0.104 0.000 1.059 104 N CA 0.714 53.842 53.050 0.130 0.000 0.720 104 N CB -1.080 37.480 38.487 0.122 0.000 0.983 104 N HN 0.464 nan 8.380 nan 0.000 0.544 105 A N 0.094 122.970 122.820 0.094 0.000 1.873 105 A HA -0.183 4.139 4.320 0.002 0.000 0.218 105 A C 2.229 179.822 177.584 0.015 0.000 1.193 105 A CA 2.213 54.267 52.037 0.028 0.000 0.629 105 A CB -0.490 18.508 19.000 -0.004 0.000 0.826 105 A HN 0.227 nan 8.150 nan 0.000 0.447 106 V N -0.434 119.505 119.914 0.042 0.000 2.358 106 V HA -0.250 3.871 4.120 0.002 0.000 0.246 106 V C 2.591 178.820 176.094 0.225 0.000 1.047 106 V CA 2.197 64.537 62.300 0.067 0.000 1.035 106 V CB -0.878 30.983 31.823 0.063 0.000 0.658 106 V HN 0.508 nan 8.190 nan 0.000 0.452 107 R N -0.213 120.404 120.500 0.194 0.000 2.080 107 R HA -0.112 4.229 4.340 0.002 0.000 0.236 107 R C 2.292 178.677 176.300 0.143 0.000 1.137 107 R CA 1.967 58.189 56.100 0.203 0.000 0.943 107 R CB -0.426 29.966 30.300 0.154 0.000 0.846 107 R HN 0.430 nan 8.270 nan 0.000 0.431 108 I N -0.436 120.190 120.570 0.093 0.000 2.226 108 I HA -0.160 4.011 4.170 0.002 0.000 0.245 108 I C 2.323 178.455 176.117 0.025 0.000 1.100 108 I CA 1.411 62.738 61.300 0.045 0.000 1.374 108 I CB -0.500 37.516 38.000 0.026 0.000 1.057 108 I HN 0.341 nan 8.210 nan 0.000 0.413 109 G N 0.010 108.829 108.800 0.031 0.000 2.625 109 G HA2 -0.218 3.744 3.960 0.002 0.000 0.214 109 G HA3 -0.218 3.744 3.960 0.002 0.000 0.214 109 G C 1.513 176.450 174.900 0.062 0.000 1.132 109 G CA 0.168 45.270 45.100 0.004 0.000 0.782 109 G HN 0.329 nan 8.290 nan 0.000 0.538 110 E N 0.801 121.048 120.200 0.079 0.000 2.204 110 E HA -0.129 4.222 4.350 0.002 0.000 0.194 110 E C 0.283 176.788 176.600 -0.157 0.000 0.989 110 E CA 1.029 57.328 56.400 -0.168 0.000 0.824 110 E CB 0.091 29.579 29.700 -0.354 0.000 0.756 110 E HN 0.432 nan 8.360 nan 0.000 0.477 111 D N -0.146 120.205 120.400 -0.083 0.000 3.078 111 D HA 0.120 4.762 4.640 0.002 0.000 0.363 111 D C -1.505 174.772 176.300 -0.039 0.000 1.391 111 D CA -0.086 53.871 54.000 -0.072 0.000 0.754 111 D CB 0.171 40.917 40.800 -0.090 0.000 1.238 111 D HN 0.053 nan 8.370 nan 0.000 0.500 112 S N -0.809 114.872 115.700 -0.032 0.000 2.595 112 S HA 0.317 4.788 4.470 0.002 0.000 0.270 112 S C -1.367 173.204 174.600 -0.049 0.000 1.145 112 S CA -1.037 57.151 58.200 -0.020 0.000 0.825 112 S CB 1.164 64.355 63.200 -0.015 0.000 1.107 112 S HN -0.105 nan 8.310 nan 0.000 0.461 113 D N 1.762 122.131 120.400 -0.053 0.000 2.600 113 D HA 0.336 4.977 4.640 0.002 0.000 0.226 113 D C -0.304 175.845 176.300 -0.251 0.000 1.119 113 D CA 0.188 54.096 54.000 -0.154 0.000 1.051 113 D CB 0.246 40.924 40.800 -0.204 0.000 1.106 113 D HN 0.392 nan 8.370 nan 0.000 0.491 114 V N 2.214 122.004 119.914 -0.207 0.000 2.439 114 V HA 0.218 4.340 4.120 0.002 0.000 0.282 114 V C 0.773 176.704 176.094 -0.272 0.000 1.039 114 V CA -0.844 61.302 62.300 -0.256 0.000 0.913 114 V CB 1.647 33.347 31.823 -0.205 0.000 0.983 114 V HN 0.251 nan 8.190 nan 0.000 0.460 115 L N 4.676 125.706 121.223 -0.321 0.000 2.426 115 L HA 0.267 4.608 4.340 0.002 0.000 0.271 115 L C 0.070 176.785 176.870 -0.258 0.000 1.169 115 L CA -0.167 54.506 54.840 -0.278 0.000 0.836 115 L CB 0.970 42.852 42.059 -0.294 0.000 1.112 115 L HN 0.349 nan 8.230 nan 0.000 0.465 116 V N 2.214 122.007 119.914 -0.201 0.000 2.614 116 V HA 0.319 4.441 4.120 0.002 0.000 0.291 116 V C 0.590 176.611 176.094 -0.122 0.000 1.049 116 V CA 0.039 62.231 62.300 -0.180 0.000 1.038 116 V CB 1.168 32.916 31.823 -0.124 0.000 0.980 116 V HN 1.034 nan 8.190 nan 0.000 0.481 117 T N 3.440 117.934 114.554 -0.100 0.000 2.654 117 T HA 0.821 5.172 4.350 0.002 0.000 0.289 117 T C -0.602 174.091 174.700 -0.013 0.000 1.062 117 T CA -0.991 61.083 62.100 -0.045 0.000 1.041 117 T CB 2.490 71.331 68.868 -0.045 0.000 1.417 117 T HN 0.596 nan 8.240 nan 0.000 0.510 118 R N -0.715 119.791 120.500 0.011 0.000 3.012 118 R HA 0.323 4.664 4.340 0.002 0.000 0.287 118 R C -1.468 174.844 176.300 0.021 0.000 0.990 118 R CA -0.661 55.432 56.100 -0.011 0.000 0.839 118 R CB 0.838 31.108 30.300 -0.050 0.000 1.317 118 R HN 0.937 nan 8.270 nan 0.000 0.518 119 E N -0.177 120.009 120.200 -0.023 0.000 2.271 119 E HA -0.152 4.199 4.350 0.002 0.000 0.223 119 E C -2.506 174.215 176.600 0.202 0.000 1.223 119 E CA 0.734 57.200 56.400 0.111 0.000 0.704 119 E CB -1.015 28.780 29.700 0.158 0.000 1.194 119 E HN 0.265 nan 8.360 nan 0.000 0.375 120 P HA 0.367 nan 4.420 nan 0.000 0.279 120 P C -0.580 176.512 177.300 -0.346 0.000 1.276 120 P CA -0.223 62.825 63.100 -0.086 0.000 0.801 120 P CB 0.747 32.352 31.700 -0.157 0.000 1.127 121 Y N -3.425 116.366 120.300 -0.849 0.000 2.895 121 Y HA 0.655 5.206 4.550 0.002 0.000 0.339 121 Y C -1.793 173.608 175.900 -0.831 0.000 1.363 121 Y CA -1.303 56.018 58.100 -1.298 0.000 1.085 121 Y CB 0.066 38.174 38.460 -0.586 0.000 1.500 121 Y HN 0.130 nan 8.280 nan 0.000 0.442 122 V N 0.829 120.424 119.914 -0.531 0.000 2.876 122 V HA 0.828 4.949 4.120 0.002 0.000 0.312 122 V C -0.814 175.012 176.094 -0.447 0.000 1.085 122 V CA -0.464 61.442 62.300 -0.657 0.000 0.945 122 V CB 1.670 32.645 31.823 -1.413 0.000 1.017 122 V HN 0.881 nan 8.190 nan 0.000 0.428 123 S N 1.493 117.055 115.700 -0.230 0.000 2.543 123 S HA 0.581 5.052 4.470 0.002 0.000 0.273 123 S C -1.043 173.623 174.600 0.110 0.000 1.152 123 S CA -0.370 57.796 58.200 -0.057 0.000 0.910 123 S CB 1.295 64.285 63.200 -0.349 0.000 1.105 123 S HN 0.840 nan 8.310 nan 0.000 0.465 124 c N 3.136 121.873 118.600 0.228 0.000 2.366 124 c HA 0.755 5.326 4.570 0.002 0.000 0.345 124 c C -0.021 174.048 174.090 -0.035 0.000 1.209 124 c CA -0.621 55.827 56.329 0.199 0.000 2.050 124 c CB 0.782 43.525 42.510 0.388 0.000 2.359 124 c HN 0.860 nan 8.230 nan 0.000 0.527 125 D N 1.392 121.618 120.400 -0.289 0.000 2.384 125 D HA 0.375 5.017 4.640 0.002 0.000 0.250 125 D C -1.750 173.919 176.300 -1.052 0.000 1.029 125 D CA -1.671 51.849 54.000 -0.799 0.000 0.990 125 D CB 0.749 41.277 40.800 -0.452 0.000 1.175 125 D HN 0.141 nan 8.370 nan 0.000 0.532 126 P HA -0.075 nan 4.420 nan 0.000 0.219 126 P C 0.307 177.376 177.300 -0.386 0.000 1.146 126 P CA 1.173 63.600 63.100 -1.121 0.000 0.808 126 P CB 0.239 31.358 31.700 -0.969 0.000 0.779 127 D N -2.323 117.881 120.400 -0.327 0.000 2.469 127 D HA 0.082 4.723 4.640 0.002 0.000 0.213 127 D C 0.253 176.490 176.300 -0.106 0.000 1.135 127 D CA 0.084 53.993 54.000 -0.152 0.000 0.834 127 D CB 0.373 41.095 40.800 -0.129 0.000 1.009 127 D HN 0.204 nan 8.370 nan 0.000 0.507 128 E N -0.605 119.520 120.200 -0.125 0.000 2.380 128 E HA 0.396 4.748 4.350 0.002 0.000 0.281 128 E C -1.852 174.721 176.600 -0.044 0.000 0.999 128 E CA -0.782 55.572 56.400 -0.077 0.000 0.800 128 E CB 1.772 31.415 29.700 -0.096 0.000 1.228 128 E HN 0.020 nan 8.360 nan 0.000 0.436 129 c N 2.794 121.390 118.600 -0.007 0.000 2.417 129 c HA 0.704 5.276 4.570 0.002 0.000 0.324 129 c C -0.160 173.887 174.090 -0.072 0.000 1.240 129 c CA -0.527 55.830 56.329 0.047 0.000 1.632 129 c CB 0.550 43.185 42.510 0.208 0.000 2.241 129 c HN 0.665 nan 8.230 nan 0.000 0.499 130 R N 1.095 121.560 120.500 -0.058 0.000 2.867 130 R HA 0.668 5.009 4.340 0.002 0.000 0.268 130 R C -1.275 174.893 176.300 -0.220 0.000 1.014 130 R CA -0.660 55.289 56.100 -0.252 0.000 0.946 130 R CB 1.279 31.378 30.300 -0.336 0.000 1.208 130 R HN 0.435 nan 8.270 nan 0.000 0.477 131 F N 0.976 120.388 119.950 -0.897 0.000 2.379 131 F HA 0.418 4.946 4.527 0.002 0.000 0.332 131 F C -0.166 174.700 175.800 -1.556 0.000 1.096 131 F CA -0.833 56.433 58.000 -1.223 0.000 1.105 131 F CB 0.675 38.654 39.000 -1.703 0.000 1.189 131 F HN 0.295 nan 8.300 nan 0.000 0.515 132 Y N 0.103 119.723 120.300 -1.133 0.000 2.545 132 Y HA 0.734 5.285 4.550 0.002 0.000 0.348 132 Y C -0.141 175.352 175.900 -0.679 0.000 1.002 132 Y CA -1.110 56.407 58.100 -0.972 0.000 1.039 132 Y CB 2.060 39.644 38.460 -1.460 0.000 1.271 132 Y HN 0.703 nan 8.280 nan 0.000 0.467 133 A N 1.072 123.838 122.820 -0.090 0.000 2.515 133 A HA 0.643 4.965 4.320 0.002 0.000 0.292 133 A C -2.403 175.259 177.584 0.129 0.000 1.065 133 A CA -0.882 51.211 52.037 0.094 0.000 0.641 133 A CB 0.848 20.007 19.000 0.265 0.000 1.306 133 A HN 0.632 nan 8.150 nan 0.000 0.441 134 L N 2.077 123.376 121.223 0.126 0.000 2.264 134 L HA 0.455 4.797 4.340 0.002 0.000 0.287 134 L C 0.922 177.831 176.870 0.066 0.000 1.039 134 L CA -0.373 54.531 54.840 0.107 0.000 0.829 134 L CB 1.329 43.471 42.059 0.138 0.000 1.211 134 L HN 0.794 nan 8.230 nan 0.000 0.427 135 S N 2.104 117.825 115.700 0.035 0.000 2.589 135 S HA 0.080 4.551 4.470 0.002 0.000 0.265 135 S C 0.731 175.348 174.600 0.028 0.000 1.342 135 S CA -0.164 58.030 58.200 -0.009 0.000 1.005 135 S CB 0.879 64.053 63.200 -0.044 0.000 0.909 135 S HN 0.634 nan 8.310 nan 0.000 0.555 136 Q N 1.275 121.085 119.800 0.016 0.000 2.194 136 Q HA 0.201 4.542 4.340 0.002 0.000 0.214 136 Q C 0.988 177.036 176.000 0.080 0.000 0.838 136 Q CA 0.574 56.418 55.803 0.068 0.000 0.972 136 Q CB 0.591 29.366 28.738 0.062 0.000 1.131 136 Q HN 1.170 nan 8.270 nan 0.000 0.498 137 G N 1.990 110.806 108.800 0.028 0.000 2.272 137 G HA2 -0.251 3.711 3.960 0.002 0.000 0.280 137 G HA3 -0.251 3.711 3.960 0.002 0.000 0.280 137 G C 0.037 174.904 174.900 -0.056 0.000 1.067 137 G CA 1.072 46.174 45.100 0.004 0.000 0.902 137 G HN 0.349 nan 8.290 nan 0.000 0.500 138 T N -1.413 113.101 114.554 -0.066 0.000 2.827 138 T HA 0.672 5.023 4.350 0.002 0.000 0.328 138 T C 0.291 174.933 174.700 -0.096 0.000 1.598 138 T CA 0.833 62.895 62.100 -0.064 0.000 1.043 138 T CB 0.971 69.844 68.868 0.009 0.000 1.447 138 T HN 1.299 nan 8.240 nan 0.000 0.491 139 T N 1.387 115.884 114.554 -0.095 0.000 2.874 139 T HA 0.525 4.876 4.350 0.002 0.000 0.281 139 T C 1.940 176.547 174.700 -0.155 0.000 0.994 139 T CA -0.788 61.228 62.100 -0.140 0.000 1.015 139 T CB 0.453 69.248 68.868 -0.122 0.000 1.028 139 T HN 0.549 nan 8.240 nan 0.000 0.523 140 I N -0.011 120.418 120.570 -0.235 0.000 2.252 140 I HA -0.092 4.079 4.170 0.002 0.000 0.245 140 I C 2.776 178.746 176.117 -0.246 0.000 1.102 140 I CA 0.888 61.943 61.300 -0.410 0.000 1.385 140 I CB -0.358 37.309 38.000 -0.555 0.000 1.064 140 I HN 0.480 nan 8.210 nan 0.000 0.414 141 R N 1.440 121.897 120.500 -0.072 0.000 2.276 141 R HA 0.104 4.446 4.340 0.002 0.000 0.203 141 R C 0.932 177.253 176.300 0.034 0.000 1.017 141 R CA 0.157 56.280 56.100 0.040 0.000 1.010 141 R CB -0.801 29.519 30.300 0.033 0.000 0.900 141 R HN 0.313 nan 8.270 nan 0.000 0.469 142 G N 0.558 109.359 108.800 0.001 0.000 2.491 142 G HA2 -0.016 3.946 3.960 0.002 0.000 0.242 142 G HA3 -0.016 3.946 3.960 0.002 0.000 0.242 142 G C 0.540 175.455 174.900 0.026 0.000 1.266 142 G CA -0.415 44.699 45.100 0.023 0.000 0.844 142 G HN 0.109 nan 8.290 nan 0.000 0.571 143 K N 0.035 120.412 120.400 -0.038 0.000 2.209 143 K HA -0.082 4.240 4.320 0.002 0.000 0.204 143 K C 1.566 178.068 176.600 -0.163 0.000 1.048 143 K CA 0.843 57.059 56.287 -0.118 0.000 0.940 143 K CB -0.018 32.349 32.500 -0.221 0.000 0.729 143 K HN 0.587 nan 8.250 nan 0.000 0.451 144 H N -0.048 119.013 119.070 -0.016 0.000 2.563 144 H HA 0.009 4.567 4.556 0.003 0.000 0.272 144 H C 1.971 177.310 175.328 0.017 0.000 1.005 144 H CA 0.987 57.020 56.048 -0.026 0.000 1.171 144 H CB 0.155 29.872 29.762 -0.074 0.000 1.351 144 H HN 0.245 nan 8.280 nan 0.000 0.602 145 S N 0.308 116.084 115.700 0.126 0.000 2.481 145 S HA -0.115 4.357 4.470 0.002 0.000 0.231 145 S C 1.094 175.840 174.600 0.243 0.000 0.996 145 S CA -0.154 58.136 58.200 0.151 0.000 0.942 145 S CB -0.231 63.028 63.200 0.098 0.000 0.768 145 S HN 0.182 nan 8.310 nan 0.000 0.520 146 N N 2.056 120.873 118.700 0.195 0.000 2.438 146 N HA 0.343 5.084 4.740 0.002 0.000 0.267 146 N C 0.986 176.606 175.510 0.183 0.000 1.222 146 N CA 1.263 54.436 53.050 0.204 0.000 0.930 146 N CB 0.059 38.549 38.487 0.006 0.000 1.083 146 N HN 0.532 nan 8.380 nan 0.000 0.476 147 G N 2.043 110.979 108.800 0.228 0.000 2.201 147 G HA2 -0.277 3.685 3.960 0.002 0.000 0.212 147 G HA3 -0.277 3.685 3.960 0.002 0.000 0.212 147 G C 0.739 175.729 174.900 0.150 0.000 0.994 147 G CA 0.379 45.596 45.100 0.195 0.000 0.644 147 G HN 0.725 nan 8.290 nan 0.000 0.508 148 T N -0.521 114.124 114.554 0.152 0.000 3.320 148 T HA 0.245 4.597 4.350 0.002 0.000 0.258 148 T C 2.026 176.749 174.700 0.038 0.000 1.176 148 T CA 0.836 63.010 62.100 0.122 0.000 1.037 148 T CB 0.048 68.997 68.868 0.135 0.000 0.958 148 T HN 0.567 nan 8.240 nan 0.000 0.545 149 I N 0.545 121.067 120.570 -0.081 0.000 2.676 149 I HA -0.032 4.139 4.170 0.002 0.000 0.259 149 I C 0.413 176.423 176.117 -0.179 0.000 1.194 149 I CA 0.421 61.623 61.300 -0.163 0.000 1.473 149 I CB -0.135 37.715 38.000 -0.249 0.000 1.096 149 I HN 0.303 nan 8.210 nan 0.000 0.443 150 H N 2.201 121.284 119.070 0.021 0.000 2.848 150 H HA 0.014 4.572 4.556 0.002 0.000 0.341 150 H C 0.467 175.783 175.328 -0.020 0.000 1.060 150 H CA 0.108 56.152 56.048 -0.007 0.000 1.444 150 H CB 0.842 30.606 29.762 0.003 0.000 1.446 150 H HN 0.277 nan 8.280 nan 0.000 0.583 151 D N 2.706 123.142 120.400 0.061 0.000 2.194 151 D HA -0.035 4.606 4.640 0.002 0.000 0.204 151 D C 0.304 176.569 176.300 -0.058 0.000 0.964 151 D CA 0.988 54.986 54.000 -0.004 0.000 0.846 151 D CB 0.670 41.445 40.800 -0.042 0.000 0.962 151 D HN 0.424 nan 8.370 nan 0.000 0.490 152 R N 0.378 120.755 120.500 -0.205 0.000 2.451 152 R HA 0.481 4.823 4.340 0.002 0.000 0.307 152 R C -0.500 175.666 176.300 -0.224 0.000 0.965 152 R CA -0.347 55.489 56.100 -0.439 0.000 0.865 152 R CB 2.123 31.668 30.300 -1.257 0.000 1.174 152 R HN -0.015 nan 8.270 nan 0.000 0.455 153 S N 1.237 116.919 115.700 -0.030 0.000 2.671 153 S HA 0.177 4.649 4.470 0.002 0.000 0.277 153 S C 0.102 174.606 174.600 -0.161 0.000 1.165 153 S CA -0.949 57.181 58.200 -0.117 0.000 0.822 153 S CB 1.928 65.090 63.200 -0.065 0.000 1.150 153 S HN 0.511 nan 8.310 nan 0.000 0.479 154 Q N -0.344 119.107 119.800 -0.581 0.000 2.482 154 Q HA 0.256 4.597 4.340 0.002 0.000 0.209 154 Q C -0.041 175.636 176.000 -0.539 0.000 0.961 154 Q CA 0.974 56.457 55.803 -0.533 0.000 0.945 154 Q CB -0.421 27.979 28.738 -0.563 0.000 1.012 154 Q HN 0.790 nan 8.270 nan 0.000 0.515 155 Y N -0.872 119.467 120.300 0.065 0.000 2.485 155 Y HA 0.285 4.836 4.550 0.002 0.000 0.260 155 Y C 0.415 176.335 175.900 0.033 0.000 1.173 155 Y CA -0.659 57.458 58.100 0.028 0.000 1.252 155 Y CB 0.438 38.900 38.460 0.004 0.000 1.123 155 Y HN -0.139 nan 8.280 nan 0.000 0.524 156 R N 1.443 122.006 120.500 0.104 0.000 2.532 156 R HA 0.802 5.143 4.340 0.002 0.000 0.272 156 R C -0.577 175.758 176.300 0.059 0.000 1.032 156 R CA -0.496 55.667 56.100 0.105 0.000 1.089 156 R CB 1.353 31.749 30.300 0.159 0.000 1.098 156 R HN 0.155 nan 8.270 nan 0.000 0.526 157 A N 1.505 124.348 122.820 0.039 0.000 2.605 157 A HA 0.347 4.668 4.320 0.002 0.000 0.294 157 A C -1.736 175.849 177.584 0.001 0.000 1.062 157 A CA -0.775 51.258 52.037 -0.006 0.000 0.682 157 A CB 1.356 20.337 19.000 -0.032 0.000 1.278 157 A HN 0.537 nan 8.150 nan 0.000 0.410 158 L N 2.761 123.970 121.223 -0.023 0.000 2.319 158 L HA 0.742 5.083 4.340 0.002 0.000 0.280 158 L C -0.303 176.549 176.870 -0.031 0.000 1.099 158 L CA 0.094 54.941 54.840 0.011 0.000 0.828 158 L CB 0.062 42.139 42.059 0.031 0.000 1.150 158 L HN 0.597 nan 8.230 nan 0.000 0.442 159 I N 1.988 122.558 120.570 0.000 0.000 2.846 159 I HA 0.885 5.057 4.170 0.002 0.000 0.307 159 I C -0.382 175.686 176.117 -0.081 0.000 1.053 159 I CA -0.608 60.681 61.300 -0.020 0.000 1.050 159 I CB 2.183 40.200 38.000 0.029 0.000 1.239 159 I HN 0.662 nan 8.210 nan 0.000 0.439 160 S N 2.385 117.965 115.700 -0.200 0.000 2.599 160 S HA 0.882 5.353 4.470 0.002 0.000 0.287 160 S C -1.373 173.159 174.600 -0.114 0.000 1.105 160 S CA -0.582 57.264 58.200 -0.591 0.000 0.899 160 S CB 1.630 64.067 63.200 -1.272 0.000 1.100 160 S HN 1.075 nan 8.310 nan 0.000 0.482 161 W N -1.088 119.977 121.300 -0.392 0.000 3.005 161 W HA 0.720 5.382 4.660 0.003 0.000 0.343 161 W C -3.577 172.781 176.519 -0.267 0.000 1.243 161 W CA -2.163 55.025 57.345 -0.262 0.000 1.186 161 W CB -0.369 28.976 29.460 -0.191 0.000 1.453 161 W HN 0.523 nan 8.180 nan 0.000 0.575 162 P HA 0.017 nan 4.420 nan 0.000 0.266 162 P C -0.125 176.909 177.300 -0.443 0.000 1.195 162 P CA 0.060 63.028 63.100 -0.220 0.000 0.768 162 P CB 0.474 32.109 31.700 -0.108 0.000 0.838 163 L N 3.665 124.536 121.223 -0.586 0.000 2.640 163 L HA -0.119 4.223 4.340 0.002 0.000 0.280 163 L C 0.826 177.195 176.870 -0.834 0.000 1.229 163 L CA 1.540 55.807 54.840 -0.956 0.000 0.919 163 L CB -0.864 40.816 42.059 -0.631 0.000 1.168 163 L HN 0.550 nan 8.230 nan 0.000 0.496 164 S N 1.042 115.980 115.700 -1.269 0.000 2.981 164 S HA -0.202 4.269 4.470 0.002 0.000 0.274 164 S C 0.650 175.183 174.600 -0.111 0.000 1.297 164 S CA 1.190 59.117 58.200 -0.455 0.000 1.266 164 S CB -1.225 61.808 63.200 -0.278 0.000 1.542 164 S HN 0.759 nan 8.310 nan 0.000 0.674 165 S N 1.998 117.659 115.700 -0.065 0.000 2.672 165 S HA 0.631 5.103 4.470 0.002 0.000 0.276 165 S C -2.285 172.474 174.600 0.265 0.000 1.207 165 S CA -1.156 57.101 58.200 0.095 0.000 1.002 165 S CB 1.133 64.391 63.200 0.096 0.000 0.998 165 S HN 0.200 nan 8.310 nan 0.000 0.542 166 P HA 0.359 nan 4.420 nan 0.000 0.281 166 P C -2.878 174.012 177.300 -0.683 0.000 1.264 166 P CA -2.411 60.618 63.100 -0.117 0.000 0.824 166 P CB -0.103 31.530 31.700 -0.111 0.000 1.092 167 P HA 0.068 nan 4.420 nan 0.000 0.273 167 P C -0.111 176.726 177.300 -0.772 0.000 1.428 167 P CA 0.290 62.382 63.100 -1.680 0.000 0.995 167 P CB -0.489 29.948 31.700 -2.105 0.000 1.286 168 T N -1.125 113.104 114.554 -0.540 0.000 2.927 168 T HA 0.209 4.561 4.350 0.002 0.000 0.281 168 T C 1.106 175.547 174.700 -0.432 0.000 0.998 168 T CA -0.734 61.120 62.100 -0.409 0.000 1.019 168 T CB 0.608 69.308 68.868 -0.280 0.000 1.061 168 T HN -0.035 nan 8.240 nan 0.000 0.518 169 V N 2.809 122.367 119.914 -0.592 0.000 3.494 169 V HA -0.118 4.003 4.120 0.002 0.000 0.272 169 V C 2.175 177.979 176.094 -0.483 0.000 1.233 169 V CA 1.222 63.158 62.300 -0.607 0.000 1.205 169 V CB -2.841 28.487 31.823 -0.825 0.000 0.958 169 V HN 1.071 nan 8.190 nan 0.000 0.495 170 N N -0.393 118.299 118.700 -0.013 0.000 2.575 170 N HA -0.243 4.499 4.740 0.002 0.000 0.218 170 N C 0.493 175.991 175.510 -0.020 0.000 1.033 170 N CA 0.833 53.878 53.050 -0.008 0.000 0.972 170 N CB -0.316 38.169 38.487 -0.003 0.000 1.012 170 N HN 0.512 nan 8.380 nan 0.000 0.501 171 S N 0.272 115.925 115.700 -0.078 0.000 2.499 171 S HA 0.201 4.673 4.470 0.002 0.000 0.279 171 S C -0.100 174.471 174.600 -0.049 0.000 1.219 171 S CA -0.886 57.282 58.200 -0.053 0.000 1.062 171 S CB 1.688 64.795 63.200 -0.154 0.000 0.978 171 S HN 0.282 nan 8.310 nan 0.000 0.489 172 R N 2.897 123.371 120.500 -0.044 0.000 2.338 172 R HA 0.414 4.756 4.340 0.002 0.000 0.317 172 R C -1.284 174.955 176.300 -0.103 0.000 0.968 172 R CA -0.460 55.593 56.100 -0.077 0.000 0.849 172 R CB 0.694 30.939 30.300 -0.092 0.000 1.128 172 R HN 0.461 nan 8.270 nan 0.000 0.448 173 V N 5.395 125.243 119.914 -0.110 0.000 2.508 173 V HA 0.051 4.172 4.120 0.002 0.000 0.281 173 V C 0.978 176.943 176.094 -0.215 0.000 1.041 173 V CA -0.012 62.203 62.300 -0.141 0.000 1.016 173 V CB 1.404 33.149 31.823 -0.129 0.000 0.984 173 V HN 0.836 nan 8.190 nan 0.000 0.478 174 E N 2.714 122.770 120.200 -0.240 0.000 2.216 174 E HA 0.106 4.458 4.350 0.002 0.000 0.192 174 E C 0.434 176.626 176.600 -0.681 0.000 0.973 174 E CA 0.823 57.022 56.400 -0.335 0.000 0.851 174 E CB 0.446 30.051 29.700 -0.158 0.000 0.804 174 E HN 0.929 nan 8.360 nan 0.000 0.477 175 c N -1.101 117.175 118.600 -0.541 0.000 3.176 175 c HA 0.464 5.035 4.570 0.002 0.000 0.343 175 c C -1.012 172.925 174.090 -0.256 0.000 1.332 175 c CA -1.396 54.557 56.329 -0.628 0.000 1.200 175 c CB 0.469 42.505 42.510 -0.791 0.000 1.440 175 c HN 0.006 nan 8.230 nan 0.000 0.458 176 I N 2.520 123.009 120.570 -0.136 0.000 2.331 176 I HA 0.772 4.944 4.170 0.002 0.000 0.292 176 I C 0.849 176.911 176.117 -0.092 0.000 0.998 176 I CA 1.142 62.401 61.300 -0.068 0.000 1.267 176 I CB 0.449 38.441 38.000 -0.014 0.000 1.386 176 I HN 1.466 nan 8.210 nan 0.000 0.476 177 G N 6.598 115.335 108.800 -0.105 0.000 2.320 177 G HA2 0.142 4.103 3.960 0.002 0.000 0.297 177 G HA3 0.142 4.103 3.960 0.002 0.000 0.297 177 G C -0.985 173.859 174.900 -0.094 0.000 1.344 177 G CA -0.686 44.271 45.100 -0.238 0.000 0.851 177 G HN 0.628 nan 8.290 nan 0.000 0.567 178 W N 0.016 121.324 121.300 0.014 0.000 2.818 178 W HA 0.635 5.297 4.660 0.003 0.000 0.403 178 W C 0.005 176.550 176.519 0.043 0.000 0.991 178 W CA -0.041 57.318 57.345 0.023 0.000 1.925 178 W CB 0.329 29.794 29.460 0.007 0.000 1.166 178 W HN 0.866 nan 8.180 nan 0.000 0.605 179 S N 1.680 117.477 115.700 0.163 0.000 2.548 179 S HA 0.547 5.018 4.470 0.002 0.000 0.278 179 S C -0.752 173.868 174.600 0.033 0.000 1.150 179 S CA 0.035 58.339 58.200 0.174 0.000 0.907 179 S CB 1.426 64.767 63.200 0.235 0.000 1.108 179 S HN 0.283 nan 8.310 nan 0.000 0.459 180 S N 2.223 117.959 115.700 0.060 0.000 2.643 180 S HA 0.882 5.354 4.470 0.002 0.000 0.270 180 S C -0.799 173.767 174.600 -0.056 0.000 1.166 180 S CA -0.344 57.873 58.200 0.028 0.000 0.815 180 S CB 1.594 64.864 63.200 0.117 0.000 1.139 180 S HN 1.029 nan 8.310 nan 0.000 0.472 181 T N -0.185 114.331 114.554 -0.063 0.000 2.802 181 T HA 0.770 5.122 4.350 0.002 0.000 0.311 181 T C -1.784 172.894 174.700 -0.036 0.000 1.405 181 T CA 0.018 62.012 62.100 -0.177 0.000 1.016 181 T CB 1.455 70.181 68.868 -0.236 0.000 1.352 181 T HN 1.527 nan 8.240 nan 0.000 0.498 182 S N 0.234 115.902 115.700 -0.053 0.000 2.556 182 S HA 0.693 5.164 4.470 0.002 0.000 0.280 182 S C -1.535 173.050 174.600 -0.026 0.000 1.141 182 S CA -0.270 57.920 58.200 -0.016 0.000 0.883 182 S CB 0.157 63.336 63.200 -0.036 0.000 1.103 182 S HN 1.511 nan 8.310 nan 0.000 0.453 183 c N 2.846 121.468 118.600 0.037 0.000 3.241 183 c HA 0.669 5.241 4.570 0.002 0.000 0.348 183 c C -1.067 173.138 174.090 0.190 0.000 1.180 183 c CA -0.878 55.523 56.329 0.120 0.000 1.273 183 c CB 0.827 43.417 42.510 0.133 0.000 1.620 183 c HN 1.001 nan 8.230 nan 0.000 0.510 184 H N 1.675 120.863 119.070 0.197 0.000 2.473 184 H HA 0.342 4.899 4.556 0.002 0.000 0.327 184 H C 0.035 175.596 175.328 0.388 0.000 1.105 184 H CA 0.687 56.847 56.048 0.188 0.000 1.280 184 H CB 1.942 31.676 29.762 -0.047 0.000 1.450 184 H HN 0.956 nan 8.280 nan 0.000 0.492 185 D N 2.026 122.645 120.400 0.364 0.000 2.339 185 D HA 0.119 4.760 4.640 0.002 0.000 0.217 185 D C 1.444 178.186 176.300 0.737 0.000 1.050 185 D CA 0.594 54.905 54.000 0.518 0.000 0.856 185 D CB 0.494 41.551 40.800 0.428 0.000 0.922 185 D HN 0.847 nan 8.370 nan 0.000 0.518 186 G N 0.276 109.639 108.800 0.938 0.000 2.284 186 G HA2 -0.301 3.660 3.960 0.002 0.000 0.216 186 G HA3 -0.301 3.660 3.960 0.002 0.000 0.216 186 G C 1.200 176.404 174.900 0.508 0.000 1.009 186 G CA 0.226 45.808 45.100 0.804 0.000 0.625 186 G HN 0.381 nan 8.290 nan 0.000 0.501 187 K N -0.698 119.925 120.400 0.371 0.000 2.225 187 K HA 0.386 4.708 4.320 0.002 0.000 0.204 187 K C 0.916 177.524 176.600 0.013 0.000 1.047 187 K CA 1.282 57.654 56.287 0.142 0.000 0.970 187 K CB 0.585 33.089 32.500 0.006 0.000 0.939 187 K HN 0.297 nan 8.250 nan 0.000 0.472 188 T N -0.665 113.687 114.554 -0.336 0.000 2.711 188 T HA 0.300 4.652 4.350 0.002 0.000 0.302 188 T C -1.819 172.294 174.700 -0.979 0.000 1.373 188 T CA -0.779 60.887 62.100 -0.724 0.000 1.000 188 T CB 1.678 70.214 68.868 -0.553 0.000 1.483 188 T HN 0.078 nan 8.240 nan 0.000 0.499 189 R N 1.592 121.688 120.500 -0.674 0.000 2.486 189 R HA 0.710 5.052 4.340 0.002 0.000 0.286 189 R C -0.577 175.642 176.300 -0.135 0.000 0.999 189 R CA -0.639 55.270 56.100 -0.317 0.000 0.993 189 R CB 1.139 31.386 30.300 -0.088 0.000 1.084 189 R HN 0.696 nan 8.270 nan 0.000 0.487 190 M N 2.927 122.568 119.600 0.068 0.000 2.227 190 M HA 0.362 4.844 4.480 0.002 0.000 0.335 190 M C -1.503 174.851 176.300 0.090 0.000 1.053 190 M CA -0.189 55.215 55.300 0.174 0.000 0.973 190 M CB 1.939 34.667 32.600 0.215 0.000 1.623 190 M HN 0.573 nan 8.290 nan 0.000 0.434 191 S N 5.381 121.145 115.700 0.108 0.000 2.526 191 S HA 0.738 5.209 4.470 0.002 0.000 0.293 191 S C -0.950 173.699 174.600 0.080 0.000 1.092 191 S CA -0.674 57.563 58.200 0.062 0.000 0.980 191 S CB 1.609 64.814 63.200 0.007 0.000 1.048 191 S HN 0.715 nan 8.310 nan 0.000 0.483 192 I N 1.773 122.362 120.570 0.032 0.000 2.499 192 I HA 0.462 4.634 4.170 0.002 0.000 0.288 192 I C -1.009 175.123 176.117 0.025 0.000 1.048 192 I CA -0.436 60.893 61.300 0.048 0.000 1.062 192 I CB 1.714 39.715 38.000 0.001 0.000 1.238 192 I HN 0.495 nan 8.210 nan 0.000 0.426 193 c N 6.569 125.188 118.600 0.033 0.000 2.498 193 c HA 0.644 5.215 4.570 0.002 0.000 0.316 193 c C -0.086 173.928 174.090 -0.126 0.000 1.209 193 c CA -0.585 55.711 56.329 -0.056 0.000 1.518 193 c CB 1.479 43.942 42.510 -0.078 0.000 2.147 193 c HN 0.555 nan 8.230 nan 0.000 0.483 194 I N 3.072 123.459 120.570 -0.306 0.000 2.441 194 I HA 0.612 4.784 4.170 0.002 0.000 0.295 194 I C 0.309 175.808 176.117 -1.029 0.000 0.994 194 I CA 0.494 61.481 61.300 -0.522 0.000 1.144 194 I CB 1.750 39.436 38.000 -0.523 0.000 1.314 194 I HN 0.832 nan 8.210 nan 0.000 0.445 195 S N 3.740 118.952 115.700 -0.813 0.000 2.685 195 S HA 1.017 5.488 4.470 0.002 0.000 0.282 195 S C -0.405 174.049 174.600 -0.242 0.000 1.159 195 S CA -0.201 57.519 58.200 -0.799 0.000 0.833 195 S CB 2.096 65.080 63.200 -0.360 0.000 1.151 195 S HN 1.379 nan 8.310 nan 0.000 0.485 196 G N 0.329 109.223 108.800 0.157 0.000 2.423 196 G HA2 0.235 4.196 3.960 0.002 0.000 0.684 196 G HA3 0.235 4.196 3.960 0.002 0.000 0.684 196 G C -3.505 171.608 174.900 0.354 0.000 1.309 196 G CA -0.379 44.848 45.100 0.212 0.000 0.950 196 G HN 0.789 nan 8.290 nan 0.000 0.587 197 P HA 0.283 nan 4.420 nan 0.000 0.276 197 P C 0.560 177.913 177.300 0.088 0.000 1.252 197 P CA -0.488 62.663 63.100 0.085 0.000 0.802 197 P CB 0.669 32.389 31.700 0.034 0.000 1.035 198 N N 1.225 119.921 118.700 -0.007 0.000 2.137 198 N HA -0.181 4.560 4.740 0.002 0.000 0.190 198 N C 1.107 176.616 175.510 -0.002 0.000 1.017 198 N CA 1.577 54.609 53.050 -0.030 0.000 0.859 198 N CB -0.863 37.575 38.487 -0.083 0.000 1.002 198 N HN 0.573 nan 8.380 nan 0.000 0.428 199 N N -0.826 117.871 118.700 -0.004 0.000 2.268 199 N HA 0.044 4.786 4.740 0.002 0.000 0.204 199 N C -0.270 175.237 175.510 -0.004 0.000 1.124 199 N CA 0.118 53.161 53.050 -0.011 0.000 0.838 199 N CB 0.095 38.574 38.487 -0.014 0.000 0.994 199 N HN -0.058 nan 8.380 nan 0.000 0.489 200 N N -0.265 118.445 118.700 0.016 0.000 2.527 200 N HA 0.272 5.013 4.740 0.002 0.000 0.279 200 N C -1.154 174.369 175.510 0.022 0.000 1.571 200 N CA -0.154 52.903 53.050 0.010 0.000 0.858 200 N CB 0.959 39.453 38.487 0.012 0.000 1.422 200 N HN 0.354 nan 8.380 nan 0.000 0.491 201 A N 0.391 123.234 122.820 0.038 0.000 2.313 201 A HA 0.744 5.066 4.320 0.002 0.000 0.261 201 A C 0.340 177.882 177.584 -0.072 0.000 1.090 201 A CA -0.037 52.019 52.037 0.032 0.000 0.807 201 A CB 0.380 19.469 19.000 0.149 0.000 1.055 201 A HN 0.328 nan 8.150 nan 0.000 0.492 202 S N -0.972 114.654 115.700 -0.123 0.000 2.541 202 S HA 0.742 5.214 4.470 0.002 0.000 0.271 202 S C -0.625 173.881 174.600 -0.157 0.000 1.133 202 S CA -0.133 57.991 58.200 -0.127 0.000 0.876 202 S CB 1.378 64.530 63.200 -0.081 0.000 1.105 202 S HN 1.958 nan 8.310 nan 0.000 0.470 203 A N 1.567 124.307 122.820 -0.133 0.000 2.305 203 A HA 0.786 5.108 4.320 0.002 0.000 0.322 203 A C -0.639 176.916 177.584 -0.048 0.000 1.187 203 A CA -0.797 51.191 52.037 -0.083 0.000 0.825 203 A CB 0.842 19.812 19.000 -0.050 0.000 1.164 203 A HN 1.073 nan 8.150 nan 0.000 0.498 204 V N 3.605 123.526 119.914 0.011 0.000 2.409 204 V HA 0.334 4.455 4.120 0.002 0.000 0.291 204 V C -0.729 175.428 176.094 0.105 0.000 1.020 204 V CA -0.197 62.119 62.300 0.027 0.000 0.848 204 V CB 1.221 33.098 31.823 0.091 0.000 0.990 204 V HN 0.720 nan 8.190 nan 0.000 0.430 205 I N 4.696 125.254 120.570 -0.021 0.000 2.312 205 I HA 0.386 4.557 4.170 0.002 0.000 0.290 205 I C -0.555 175.560 176.117 -0.004 0.000 1.008 205 I CA 0.143 61.420 61.300 -0.039 0.000 1.226 205 I CB 0.916 38.752 38.000 -0.274 0.000 1.371 205 I HN 0.517 nan 8.210 nan 0.000 0.468 206 W N 6.825 128.094 121.300 -0.052 0.000 2.496 206 W HA 0.532 5.193 4.660 0.002 0.000 0.327 206 W C -0.704 175.864 176.519 0.081 0.000 1.086 206 W CA -0.585 56.765 57.345 0.009 0.000 1.222 206 W CB 0.870 30.327 29.460 -0.004 0.000 1.304 206 W HN 0.303 nan 8.180 nan 0.000 0.547 207 Y N 3.371 123.759 120.300 0.146 0.000 2.396 207 Y HA 0.220 4.771 4.550 0.002 0.000 0.332 207 Y C 0.405 176.359 175.900 0.090 0.000 1.034 207 Y CA -1.050 57.101 58.100 0.085 0.000 1.057 207 Y CB 1.305 39.789 38.460 0.040 0.000 1.220 207 Y HN 0.587 nan 8.280 nan 0.000 0.440 208 N N 4.088 122.568 118.700 -0.366 0.000 2.754 208 N HA -0.252 4.490 4.740 0.002 0.000 0.248 208 N C -0.239 175.268 175.510 -0.005 0.000 1.093 208 N CA 1.575 54.483 53.050 -0.238 0.000 0.699 208 N CB -0.656 37.714 38.487 -0.194 0.000 1.016 208 N HN 0.928 nan 8.380 nan 0.000 0.552 209 R N -2.893 117.666 120.500 0.098 0.000 3.875 209 R HA -0.247 4.094 4.340 0.002 0.000 0.321 209 R C -0.451 176.119 176.300 0.450 0.000 1.196 209 R CA 1.479 57.726 56.100 0.246 0.000 0.868 209 R CB -1.888 28.478 30.300 0.109 0.000 1.333 209 R HN 0.520 nan 8.270 nan 0.000 0.522 210 R N 0.650 121.347 120.500 0.328 0.000 2.686 210 R HA 0.399 4.740 4.340 0.002 0.000 0.286 210 R C -2.495 173.632 176.300 -0.288 0.000 0.969 210 R CA -2.108 54.023 56.100 0.052 0.000 0.898 210 R CB 2.118 32.426 30.300 0.013 0.000 1.183 210 R HN -0.153 nan 8.270 nan 0.000 0.456 211 P HA 0.058 nan 4.420 nan 0.000 0.276 211 P C -0.111 176.927 177.300 -0.436 0.000 1.235 211 P CA -0.063 62.397 63.100 -1.067 0.000 0.772 211 P CB 1.443 32.418 31.700 -1.208 0.000 0.871 212 V N 2.212 121.956 119.914 -0.283 0.000 3.058 212 V HA 0.144 4.266 4.120 0.002 0.000 0.233 212 V C 0.832 176.871 176.094 -0.093 0.000 1.255 212 V CA 1.221 63.445 62.300 -0.125 0.000 1.267 212 V CB 0.185 31.989 31.823 -0.031 0.000 1.049 212 V HN 0.518 nan 8.190 nan 0.000 0.486 213 T N 0.698 115.198 114.554 -0.090 0.000 2.906 213 T HA 0.721 5.072 4.350 0.002 0.000 0.295 213 T C -1.309 173.359 174.700 -0.054 0.000 1.061 213 T CA -0.439 61.642 62.100 -0.031 0.000 1.000 213 T CB 2.626 71.535 68.868 0.067 0.000 1.103 213 T HN 0.215 nan 8.240 nan 0.000 0.486 214 E N 0.991 121.171 120.200 -0.033 0.000 2.293 214 E HA 0.666 5.017 4.350 0.002 0.000 0.270 214 E C -1.094 175.483 176.600 -0.039 0.000 0.879 214 E CA -0.525 55.846 56.400 -0.048 0.000 0.756 214 E CB 2.085 31.753 29.700 -0.054 0.000 1.208 214 E HN 0.467 nan 8.360 nan 0.000 0.428 215 I N 1.873 122.397 120.570 -0.077 0.000 2.439 215 I HA 0.298 4.469 4.170 0.002 0.000 0.285 215 I C -0.264 175.809 176.117 -0.074 0.000 1.021 215 I CA -0.680 60.562 61.300 -0.096 0.000 1.091 215 I CB 1.497 39.343 38.000 -0.257 0.000 1.242 215 I HN 0.415 nan 8.210 nan 0.000 0.439 216 N N 3.294 121.983 118.700 -0.019 0.000 2.513 216 N HA 0.112 4.854 4.740 0.002 0.000 0.274 216 N C -0.000 175.505 175.510 -0.008 0.000 1.189 216 N CA -0.161 52.877 53.050 -0.019 0.000 0.975 216 N CB 1.236 39.726 38.487 0.005 0.000 1.157 216 N HN 0.554 nan 8.380 nan 0.000 0.465 217 T N 1.941 116.438 114.554 -0.096 0.000 2.933 217 T HA -0.065 4.286 4.350 0.002 0.000 0.306 217 T C 0.949 175.611 174.700 -0.064 0.000 1.045 217 T CA 0.359 62.325 62.100 -0.224 0.000 1.143 217 T CB -0.003 68.757 68.868 -0.180 0.000 1.003 217 T HN 0.668 nan 8.240 nan 0.000 0.540 218 W N 3.505 124.755 121.300 -0.083 0.000 3.013 218 W HA 0.592 5.253 4.660 0.002 0.000 0.280 218 W C 1.392 177.890 176.519 -0.034 0.000 1.249 218 W CA 0.090 57.392 57.345 -0.072 0.000 1.577 218 W CB -0.083 29.303 29.460 -0.123 0.000 1.057 218 W HN 0.673 nan 8.180 nan 0.000 0.613 219 A N 1.173 123.899 122.820 -0.157 0.000 2.469 219 A HA 0.326 4.647 4.320 0.002 0.000 0.245 219 A C 1.249 178.783 177.584 -0.084 0.000 1.221 219 A CA -0.259 51.743 52.037 -0.058 0.000 0.946 219 A CB -0.280 18.679 19.000 -0.068 0.000 1.049 219 A HN 0.191 nan 8.150 nan 0.000 0.529 220 R N -0.050 120.378 120.500 -0.120 0.000 3.416 220 R HA -0.204 4.138 4.340 0.002 0.000 0.263 220 R C -0.424 175.836 176.300 -0.067 0.000 1.053 220 R CA 1.309 57.363 56.100 -0.076 0.000 0.705 220 R CB -2.827 27.454 30.300 -0.032 0.000 1.124 220 R HN 0.721 nan 8.270 nan 0.000 0.444 221 N N 0.486 119.129 118.700 -0.094 0.000 2.710 221 N HA 0.230 4.971 4.740 0.002 0.000 0.244 221 N C -0.350 175.124 175.510 -0.061 0.000 1.321 221 N CA -0.516 52.494 53.050 -0.065 0.000 0.758 221 N CB 0.567 39.021 38.487 -0.054 0.000 1.284 221 N HN 0.288 nan 8.380 nan 0.000 0.530 222 I N 1.589 122.146 120.570 -0.023 0.000 7.277 222 I HA -0.301 3.870 4.170 0.002 0.000 0.126 222 I C -0.151 176.017 176.117 0.085 0.000 1.720 222 I CA 0.170 61.501 61.300 0.051 0.000 2.268 222 I CB -0.911 37.066 38.000 -0.038 0.000 3.404 222 I HN 0.514 nan 8.210 nan 0.000 0.234 223 L N 6.821 128.064 121.223 0.034 0.000 2.540 223 L HA 0.240 4.582 4.340 0.002 0.000 0.276 223 L C 0.824 177.768 176.870 0.123 0.000 1.212 223 L CA 0.856 55.619 54.840 -0.128 0.000 0.893 223 L CB 0.213 42.098 42.059 -0.289 0.000 1.138 223 L HN 0.546 nan 8.230 nan 0.000 0.491 224 R N 2.518 123.093 120.500 0.125 0.000 2.739 224 R HA 0.681 5.023 4.340 0.002 0.000 0.271 224 R C -0.901 175.487 176.300 0.146 0.000 1.010 224 R CA -0.696 55.527 56.100 0.205 0.000 0.897 224 R CB 1.433 31.866 30.300 0.223 0.000 1.236 224 R HN 0.578 nan 8.270 nan 0.000 0.466 225 T N -1.194 113.394 114.554 0.056 0.000 2.551 225 T HA 0.169 4.520 4.350 0.002 0.000 0.249 225 T C 0.691 175.326 174.700 -0.109 0.000 0.851 225 T CA -0.289 61.733 62.100 -0.130 0.000 1.149 225 T CB 1.271 69.887 68.868 -0.421 0.000 1.456 225 T HN 0.641 nan 8.240 nan 0.000 0.514 226 Q N 0.126 119.806 119.800 -0.200 0.000 2.050 226 Q HA -0.030 4.311 4.340 0.002 0.000 0.202 226 Q C -0.093 175.834 176.000 -0.122 0.000 0.980 226 Q CA 1.433 57.138 55.803 -0.164 0.000 0.840 226 Q CB 0.054 28.660 28.738 -0.219 0.000 0.898 226 Q HN 0.616 nan 8.270 nan 0.000 0.424 227 E N -0.538 119.567 120.200 -0.159 0.000 3.303 227 E HA -0.143 4.209 4.350 0.002 0.000 0.302 227 E C -0.544 175.832 176.600 -0.374 0.000 0.902 227 E CA 1.098 57.442 56.400 -0.094 0.000 1.042 227 E CB -2.110 27.698 29.700 0.180 0.000 1.528 227 E HN 0.459 nan 8.360 nan 0.000 0.424 228 S N -1.419 113.836 115.700 -0.743 0.000 2.636 228 S HA 0.470 4.941 4.470 0.002 0.000 0.268 228 S C -0.341 173.774 174.600 -0.809 0.000 1.159 228 S CA -0.564 57.091 58.200 -0.909 0.000 0.815 228 S CB 2.100 65.249 63.200 -0.085 0.000 1.130 228 S HN 0.234 nan 8.310 nan 0.000 0.471 229 E N 0.088 120.044 120.200 -0.407 0.000 2.415 229 E HA 0.408 4.760 4.350 0.002 0.000 0.262 229 E C 0.442 176.988 176.600 -0.090 0.000 1.038 229 E CA -0.751 55.550 56.400 -0.166 0.000 0.921 229 E CB 0.096 29.820 29.700 0.039 0.000 0.950 229 E HN 0.826 nan 8.360 nan 0.000 0.438 230 c N 1.596 120.162 118.600 -0.056 0.000 2.365 230 c HA 0.789 5.361 4.570 0.002 0.000 0.374 230 c C 0.111 174.228 174.090 0.045 0.000 1.318 230 c CA -0.943 55.373 56.329 -0.021 0.000 2.239 230 c CB 0.113 42.617 42.510 -0.009 0.000 2.144 230 c HN 0.604 nan 8.230 nan 0.000 0.581 231 V N -0.480 119.465 119.914 0.053 0.000 2.789 231 V HA 0.571 4.692 4.120 0.002 0.000 0.311 231 V C -0.282 175.876 176.094 0.107 0.000 1.073 231 V CA -0.239 62.108 62.300 0.079 0.000 0.921 231 V CB 1.286 33.132 31.823 0.037 0.000 1.009 231 V HN 1.189 nan 8.190 nan 0.000 0.426 232 c N 2.606 121.292 118.600 0.144 0.000 2.562 232 c HA 0.728 5.300 4.570 0.002 0.000 0.332 232 c C -0.355 173.852 174.090 0.195 0.000 1.201 232 c CA -0.531 55.897 56.329 0.164 0.000 1.803 232 c CB 1.198 43.824 42.510 0.193 0.000 2.328 232 c HN 1.023 nan 8.230 nan 0.000 0.500 233 H N 2.221 121.326 119.070 0.059 0.000 3.181 233 H HA 0.188 4.746 4.556 0.003 0.000 0.331 233 H C -0.140 175.202 175.328 0.023 0.000 0.988 233 H CA 0.052 56.135 56.048 0.059 0.000 1.449 233 H CB 0.726 30.523 29.762 0.058 0.000 1.749 233 H HN 0.886 nan 8.280 nan 0.000 0.501 234 N N 3.414 121.943 118.700 -0.285 0.000 2.727 234 N HA -0.216 4.525 4.740 0.002 0.000 0.249 234 N C 1.065 176.314 175.510 -0.435 0.000 1.048 234 N CA 2.211 55.139 53.050 -0.202 0.000 0.714 234 N CB -1.235 37.118 38.487 -0.224 0.000 0.959 234 N HN 1.159 nan 8.380 nan 0.000 0.544 235 G N -2.971 105.389 108.800 -0.733 0.000 2.268 235 G HA2 -0.288 3.674 3.960 0.002 0.000 0.240 235 G HA3 -0.288 3.674 3.960 0.002 0.000 0.240 235 G C 0.025 174.653 174.900 -0.453 0.000 1.010 235 G CA 0.201 44.518 45.100 -1.305 0.000 0.618 235 G HN 0.844 nan 8.290 nan 0.000 0.516 236 V N 1.584 121.385 119.914 -0.188 0.000 2.385 236 V HA 0.460 4.581 4.120 0.002 0.000 0.269 236 V C 0.507 176.664 176.094 0.105 0.000 1.043 236 V CA -0.174 62.134 62.300 0.013 0.000 0.906 236 V CB 1.168 33.042 31.823 0.085 0.000 0.995 236 V HN 0.498 nan 8.190 nan 0.000 0.467 237 c N 7.689 126.379 118.600 0.151 0.000 2.301 237 c HA 0.446 5.018 4.570 0.002 0.000 0.313 237 c C -2.323 171.880 174.090 0.188 0.000 1.121 237 c CA -1.647 54.785 56.329 0.172 0.000 1.507 237 c CB 0.231 42.851 42.510 0.184 0.000 1.975 237 c HN 0.610 nan 8.230 nan 0.000 0.425 238 P HA 0.398 nan 4.420 nan 0.000 0.275 238 P C -0.629 176.653 177.300 -0.030 0.000 1.227 238 P CA 0.077 63.108 63.100 -0.116 0.000 0.781 238 P CB 0.796 32.341 31.700 -0.259 0.000 0.906 239 V N 3.263 123.172 119.914 -0.009 0.000 2.760 239 V HA 0.291 4.413 4.120 0.002 0.000 0.309 239 V C -0.205 175.840 176.094 -0.081 0.000 1.077 239 V CA -0.777 61.504 62.300 -0.032 0.000 0.910 239 V CB 2.514 34.385 31.823 0.080 0.000 1.008 239 V HN 0.190 nan 8.190 nan 0.000 0.424 240 V N 4.756 124.551 119.914 -0.198 0.000 2.394 240 V HA 0.574 4.696 4.120 0.002 0.000 0.282 240 V C -0.636 175.356 176.094 -0.170 0.000 1.031 240 V CA -0.264 61.977 62.300 -0.100 0.000 0.881 240 V CB 1.165 32.925 31.823 -0.105 0.000 0.982 240 V HN 0.662 nan 8.190 nan 0.000 0.451 241 F N 1.577 121.616 119.950 0.147 0.000 2.561 241 F HA 0.731 5.259 4.527 0.002 0.000 0.321 241 F C 0.452 176.382 175.800 0.218 0.000 1.065 241 F CA -0.527 57.592 58.000 0.198 0.000 0.934 241 F CB 2.562 41.798 39.000 0.394 0.000 1.215 241 F HN 0.323 nan 8.300 nan 0.000 0.471 242 T N 0.881 115.631 114.554 0.326 0.000 2.916 242 T HA 0.368 4.719 4.350 0.002 0.000 0.298 242 T C -1.922 172.794 174.700 0.026 0.000 1.031 242 T CA -0.699 61.517 62.100 0.194 0.000 0.993 242 T CB 1.882 70.782 68.868 0.054 0.000 1.045 242 T HN 0.427 nan 8.240 nan 0.000 0.454 243 D N 0.639 121.009 120.400 -0.050 0.000 2.896 243 D HA 0.674 5.316 4.640 0.002 0.000 0.241 243 D C 0.113 176.347 176.300 -0.111 0.000 1.188 243 D CA 0.470 54.275 54.000 -0.325 0.000 0.879 243 D CB 1.813 41.935 40.800 -1.130 0.000 1.553 243 D HN 0.969 nan 8.370 nan 0.000 0.515 244 G N 1.262 110.011 108.800 -0.084 0.000 2.331 244 G HA2 0.095 4.056 3.960 0.002 0.000 0.479 244 G HA3 0.095 4.056 3.960 0.002 0.000 0.479 244 G C -0.595 174.311 174.900 0.011 0.000 1.262 244 G CA -0.249 44.838 45.100 -0.022 0.000 1.029 244 G HN 0.527 nan 8.290 nan 0.000 0.487 245 S N -0.451 115.255 115.700 0.010 0.000 2.563 245 S HA 0.456 4.927 4.470 0.002 0.000 0.284 245 S C 1.521 176.197 174.600 0.126 0.000 1.331 245 S CA 1.068 59.270 58.200 0.004 0.000 1.047 245 S CB 0.793 63.933 63.200 -0.100 0.000 0.859 245 S HN 2.104 nan 8.310 nan 0.000 0.514 246 A N 2.629 125.480 122.820 0.053 0.000 2.348 246 A HA 0.256 4.578 4.320 0.002 0.000 0.224 246 A C 1.290 178.787 177.584 -0.146 0.000 1.227 246 A CA 0.601 52.687 52.037 0.081 0.000 0.885 246 A CB -0.042 19.006 19.000 0.081 0.000 0.933 246 A HN 0.952 nan 8.150 nan 0.000 0.506 247 T N -4.111 110.317 114.554 -0.210 0.000 3.393 247 T HA 0.553 4.904 4.350 0.002 0.000 0.298 247 T C 0.308 174.629 174.700 -0.632 0.000 1.004 247 T CA 0.364 62.322 62.100 -0.237 0.000 0.956 247 T CB 0.145 68.963 68.868 -0.084 0.000 1.182 247 T HN 1.054 nan 8.240 nan 0.000 0.497 248 G N 1.520 109.676 108.800 -1.073 0.000 2.430 248 G HA2 0.583 4.545 3.960 0.002 0.000 0.300 248 G HA3 0.583 4.545 3.960 0.002 0.000 0.300 248 G C -3.353 170.820 174.900 -1.212 0.000 1.330 248 G CA -1.064 42.994 45.100 -1.738 0.000 0.813 248 G HN 0.004 nan 8.290 nan 0.000 0.487 249 P HA 0.430 nan 4.420 nan 0.000 0.266 249 P C -0.120 177.157 177.300 -0.040 0.000 1.195 249 P CA 0.470 63.418 63.100 -0.253 0.000 0.768 249 P CB 1.417 33.048 31.700 -0.115 0.000 0.838 250 A N 2.758 125.633 122.820 0.091 0.000 2.443 250 A HA 0.558 4.880 4.320 0.002 0.000 0.278 250 A C -0.770 176.877 177.584 0.106 0.000 1.252 250 A CA -0.662 51.416 52.037 0.069 0.000 0.816 250 A CB 1.114 20.134 19.000 0.033 0.000 1.369 250 A HN 0.498 nan 8.150 nan 0.000 0.446 251 E N 0.853 121.154 120.200 0.168 0.000 2.101 251 E HA 0.411 4.763 4.350 0.002 0.000 0.260 251 E C -1.140 175.694 176.600 0.390 0.000 0.897 251 E CA -0.271 56.303 56.400 0.291 0.000 0.744 251 E CB 1.422 31.385 29.700 0.439 0.000 1.140 251 E HN 0.485 nan 8.360 nan 0.000 0.419 252 T N 3.175 117.876 114.554 0.244 0.000 2.837 252 T HA 0.447 4.799 4.350 0.002 0.000 0.285 252 T C -0.000 174.814 174.700 0.191 0.000 0.984 252 T CA -0.565 61.676 62.100 0.236 0.000 1.049 252 T CB 0.924 69.861 68.868 0.114 0.000 0.947 252 T HN 0.256 nan 8.240 nan 0.000 0.472 253 R N 1.841 122.474 120.500 0.220 0.000 2.744 253 R HA 0.589 4.930 4.340 0.002 0.000 0.279 253 R C -0.888 175.506 176.300 0.157 0.000 0.977 253 R CA -0.915 55.232 56.100 0.078 0.000 0.906 253 R CB 1.975 32.077 30.300 -0.331 0.000 1.197 253 R HN 0.486 nan 8.270 nan 0.000 0.463 254 I N 2.863 123.439 120.570 0.010 0.000 2.355 254 I HA 0.294 4.466 4.170 0.002 0.000 0.288 254 I C -0.784 175.207 176.117 -0.209 0.000 0.999 254 I CA -0.638 60.589 61.300 -0.120 0.000 1.163 254 I CB 0.954 38.739 38.000 -0.359 0.000 1.316 254 I HN 0.482 nan 8.210 nan 0.000 0.454 255 Y N 5.160 125.341 120.300 -0.198 0.000 2.342 255 Y HA 0.376 4.927 4.550 0.002 0.000 0.334 255 Y C -0.528 175.010 175.900 -0.603 0.000 1.067 255 Y CA -0.397 57.495 58.100 -0.346 0.000 1.128 255 Y CB 1.601 39.788 38.460 -0.455 0.000 1.200 255 Y HN 0.347 nan 8.280 nan 0.000 0.464 256 Y N 3.789 123.959 120.300 -0.218 0.000 2.369 256 Y HA 0.390 4.942 4.550 0.002 0.000 0.337 256 Y C -0.920 174.875 175.900 -0.175 0.000 0.961 256 Y CA -0.953 57.077 58.100 -0.117 0.000 1.186 256 Y CB 0.375 38.792 38.460 -0.072 0.000 1.139 256 Y HN 0.413 nan 8.280 nan 0.000 0.494 257 F N 2.365 122.426 119.950 0.185 0.000 2.458 257 F HA 0.594 5.122 4.527 0.002 0.000 0.330 257 F C 0.008 175.817 175.800 0.015 0.000 1.082 257 F CA -1.081 56.984 58.000 0.108 0.000 0.995 257 F CB 1.826 40.881 39.000 0.091 0.000 1.170 257 F HN 0.187 nan 8.300 nan 0.000 0.478 258 K N 1.655 122.142 120.400 0.145 0.000 2.601 258 K HA 0.273 4.595 4.320 0.002 0.000 0.249 258 K C -0.698 175.785 176.600 -0.195 0.000 0.966 258 K CA -0.370 55.882 56.287 -0.058 0.000 0.827 258 K CB 0.904 33.360 32.500 -0.074 0.000 1.178 258 K HN 0.742 nan 8.250 nan 0.000 0.437 259 E N 2.652 122.546 120.200 -0.510 0.000 2.476 259 E HA -0.266 4.085 4.350 0.002 0.000 0.251 259 E C 0.475 176.556 176.600 -0.865 0.000 1.130 259 E CA 0.827 56.495 56.400 -1.219 0.000 0.736 259 E CB -1.358 28.040 29.700 -0.503 0.000 1.298 259 E HN 1.160 nan 8.360 nan 0.000 0.400 260 G N -0.292 108.220 108.800 -0.480 0.000 2.184 260 G HA2 -0.373 3.588 3.960 0.002 0.000 0.264 260 G HA3 -0.373 3.588 3.960 0.002 0.000 0.264 260 G C 0.196 175.121 174.900 0.041 0.000 0.975 260 G CA 0.914 45.920 45.100 -0.158 0.000 0.642 260 G HN 0.258 nan 8.290 nan 0.000 0.536 261 K N -0.162 120.292 120.400 0.090 0.000 2.123 261 K HA 0.638 4.960 4.320 0.002 0.000 0.259 261 K C 0.171 176.954 176.600 0.305 0.000 0.960 261 K CA -0.949 55.441 56.287 0.172 0.000 0.872 261 K CB 1.729 34.270 32.500 0.068 0.000 1.079 261 K HN 0.165 nan 8.250 nan 0.000 0.440 262 I N 3.861 124.595 120.570 0.272 0.000 2.379 262 I HA -0.041 4.130 4.170 0.002 0.000 0.290 262 I C 1.255 177.424 176.117 0.086 0.000 1.063 262 I CA 0.072 61.463 61.300 0.152 0.000 1.351 262 I CB 0.409 38.521 38.000 0.187 0.000 1.410 262 I HN 0.499 nan 8.210 nan 0.000 0.505 263 L N 5.777 127.031 121.223 0.053 0.000 2.202 263 L HA 0.193 4.535 4.340 0.002 0.000 0.205 263 L C 0.887 177.752 176.870 -0.009 0.000 1.083 263 L CA 0.732 55.588 54.840 0.026 0.000 0.790 263 L CB -0.107 41.967 42.059 0.026 0.000 0.942 263 L HN 0.583 nan 8.230 nan 0.000 0.452 264 K N -0.426 119.982 120.400 0.013 0.000 2.685 264 K HA 0.215 4.536 4.320 0.002 0.000 0.290 264 K C -2.287 174.336 176.600 0.038 0.000 1.018 264 K CA -0.766 55.498 56.287 -0.038 0.000 0.860 264 K CB 1.868 34.292 32.500 -0.128 0.000 1.498 264 K HN 0.089 nan 8.250 nan 0.000 0.390 265 W N 2.081 123.216 121.300 -0.276 0.000 3.217 265 W HA 0.585 5.246 4.660 0.002 0.000 0.323 265 W C -1.662 174.669 176.519 -0.313 0.000 1.216 265 W CA -0.655 56.365 57.345 -0.541 0.000 1.194 265 W CB 1.157 29.766 29.460 -1.418 0.000 1.397 265 W HN 0.692 nan 8.180 nan 0.000 0.537 266 E N 2.307 122.573 120.200 0.109 0.000 2.367 266 E HA 0.560 4.911 4.350 0.002 0.000 0.273 266 E C -2.840 173.921 176.600 0.268 0.000 0.903 266 E CA -2.268 54.135 56.400 0.005 0.000 0.764 266 E CB 2.861 32.610 29.700 0.082 0.000 1.252 266 E HN 0.001 nan 8.360 nan 0.000 0.446 267 P HA 0.085 nan 4.420 nan 0.000 0.277 267 P C -0.455 176.985 177.300 0.233 0.000 1.240 267 P CA -0.715 62.537 63.100 0.254 0.000 0.798 267 P CB 0.682 32.499 31.700 0.196 0.000 0.979 268 L N 1.679 123.020 121.223 0.197 0.000 2.514 268 L HA 0.393 4.734 4.340 0.002 0.000 0.280 268 L C -0.182 176.854 176.870 0.277 0.000 1.223 268 L CA 0.614 55.608 54.840 0.256 0.000 0.864 268 L CB -0.412 41.738 42.059 0.152 0.000 1.118 268 L HN 0.590 nan 8.230 nan 0.000 0.494 269 A N 2.780 125.815 122.820 0.359 0.000 2.483 269 A HA 0.969 5.291 4.320 0.002 0.000 0.286 269 A C 0.199 177.815 177.584 0.052 0.000 1.207 269 A CA -0.135 51.952 52.037 0.082 0.000 0.764 269 A CB 0.652 19.586 19.000 -0.110 0.000 1.341 269 A HN 1.943 nan 8.150 nan 0.000 0.428 270 G N -1.206 107.596 108.800 0.004 0.000 2.548 270 G HA2 0.131 4.092 3.960 0.002 0.000 0.208 270 G HA3 0.131 4.092 3.960 0.002 0.000 0.208 270 G C 0.574 175.505 174.900 0.052 0.000 1.308 270 G CA 0.743 45.850 45.100 0.013 0.000 0.924 270 G HN 2.119 nan 8.290 nan 0.000 0.540 271 T N -1.206 113.385 114.554 0.061 0.000 3.086 271 T HA 0.627 4.979 4.350 0.002 0.000 0.250 271 T C 1.240 176.037 174.700 0.161 0.000 1.074 271 T CA 1.526 63.697 62.100 0.117 0.000 0.988 271 T CB 0.243 69.195 68.868 0.141 0.000 0.988 271 T HN 2.147 nan 8.240 nan 0.000 0.530 272 A N 1.951 124.776 122.820 0.008 0.000 2.492 272 A HA 0.420 4.742 4.320 0.002 0.000 0.254 272 A C 1.275 178.933 177.584 0.123 0.000 1.091 272 A CA -0.511 51.436 52.037 -0.150 0.000 0.768 272 A CB 0.385 19.236 19.000 -0.248 0.000 1.028 272 A HN 0.133 nan 8.150 nan 0.000 0.498 273 K N 0.820 121.397 120.400 0.295 0.000 2.314 273 K HA 0.067 4.389 4.320 0.002 0.000 0.198 273 K C 0.352 177.262 176.600 0.517 0.000 1.045 273 K CA 0.955 57.464 56.287 0.371 0.000 0.988 273 K CB 0.088 32.758 32.500 0.284 0.000 0.783 273 K HN 0.828 nan 8.250 nan 0.000 0.484 274 H N -0.436 118.823 119.070 0.315 0.000 3.087 274 H HA 0.274 4.832 4.556 0.003 0.000 0.348 274 H C -1.467 173.965 175.328 0.173 0.000 1.092 274 H CA -0.524 55.709 56.048 0.307 0.000 1.285 274 H CB 1.331 31.369 29.762 0.460 0.000 1.875 274 H HN -0.199 nan 8.280 nan 0.000 0.512 275 I N 3.864 124.323 120.570 -0.186 0.000 2.498 275 I HA 0.338 4.509 4.170 0.002 0.000 0.290 275 I C -0.299 175.753 176.117 -0.108 0.000 1.032 275 I CA -0.331 60.916 61.300 -0.087 0.000 1.073 275 I CB 1.918 39.886 38.000 -0.054 0.000 1.251 275 I HN 0.636 nan 8.210 nan 0.000 0.426 276 E N 4.038 124.232 120.200 -0.010 0.000 2.392 276 E HA 0.273 4.624 4.350 0.002 0.000 0.279 276 E C -1.064 175.533 176.600 -0.006 0.000 0.964 276 E CA -0.793 55.615 56.400 0.014 0.000 0.777 276 E CB 2.132 31.886 29.700 0.090 0.000 1.249 276 E HN 0.473 nan 8.360 nan 0.000 0.449 277 E N 0.309 120.500 120.200 -0.014 0.000 2.160 277 E HA -0.238 4.113 4.350 0.002 0.000 0.180 277 E C -0.807 175.753 176.600 -0.067 0.000 1.452 277 E CA 0.085 56.455 56.400 -0.049 0.000 0.683 277 E CB -1.477 28.171 29.700 -0.088 0.000 1.072 277 E HN 0.319 nan 8.360 nan 0.000 0.332 278 c N 1.579 120.137 118.600 -0.071 0.000 2.653 278 c HA 0.181 4.752 4.570 0.002 0.000 0.421 278 c C 1.160 175.216 174.090 -0.057 0.000 1.334 278 c CA -0.258 56.032 56.329 -0.065 0.000 1.885 278 c CB 0.545 43.007 42.510 -0.081 0.000 2.645 278 c HN 0.425 nan 8.230 nan 0.000 0.601 279 S N 2.060 117.749 115.700 -0.017 0.000 2.438 279 S HA 0.479 4.951 4.470 0.002 0.000 0.316 279 S C -0.264 174.356 174.600 0.034 0.000 1.084 279 S CA -0.447 57.768 58.200 0.025 0.000 1.107 279 S CB 0.321 63.577 63.200 0.092 0.000 0.981 279 S HN 0.861 nan 8.310 nan 0.000 0.466 280 c N 3.241 121.856 118.600 0.024 0.000 2.595 280 c HA 0.939 5.510 4.570 0.002 0.000 0.338 280 c C -0.662 173.494 174.090 0.109 0.000 1.219 280 c CA -1.024 55.306 56.329 0.002 0.000 1.811 280 c CB 0.395 42.867 42.510 -0.063 0.000 2.313 280 c HN 0.948 nan 8.230 nan 0.000 0.499 281 Y N -1.203 119.080 120.300 -0.028 0.000 2.656 281 Y HA 0.794 5.345 4.550 0.002 0.000 0.334 281 Y C -0.445 175.470 175.900 0.026 0.000 1.179 281 Y CA -0.811 57.296 58.100 0.011 0.000 1.050 281 Y CB 0.980 39.472 38.460 0.055 0.000 1.308 281 Y HN 0.932 nan 8.280 nan 0.000 0.456 282 G N 0.779 109.656 108.800 0.129 0.000 2.571 282 G HA2 0.681 4.643 3.960 0.002 0.000 0.304 282 G HA3 0.681 4.643 3.960 0.002 0.000 0.304 282 G C -1.963 173.092 174.900 0.259 0.000 1.314 282 G CA -1.057 44.077 45.100 0.055 0.000 0.975 282 G HN 0.974 nan 8.290 nan 0.000 0.485 283 E N -0.199 120.149 120.200 0.248 0.000 2.378 283 E HA 0.508 4.860 4.350 0.002 0.000 0.283 283 E C -0.077 176.620 176.600 0.162 0.000 0.979 283 E CA -1.132 55.476 56.400 0.347 0.000 0.795 283 E CB 0.957 30.889 29.700 0.387 0.000 1.221 283 E HN 0.473 nan 8.360 nan 0.000 0.428 284 R N 1.760 122.332 120.500 0.119 0.000 3.251 284 R HA -0.159 4.182 4.340 0.002 0.000 0.249 284 R C 0.156 176.449 176.300 -0.012 0.000 0.949 284 R CA 0.807 56.934 56.100 0.045 0.000 0.645 284 R CB -2.424 27.897 30.300 0.036 0.000 1.065 284 R HN 1.674 nan 8.270 nan 0.000 0.452 285 A N -0.467 122.309 122.820 -0.073 0.000 2.832 285 A HA -0.268 4.054 4.320 0.002 0.000 0.280 285 A C 0.283 177.720 177.584 -0.245 0.000 1.464 285 A CA 2.003 53.834 52.037 -0.344 0.000 0.804 285 A CB -0.782 18.041 19.000 -0.295 0.000 1.020 285 A HN 0.669 nan 8.150 nan 0.000 0.563 286 E N -0.982 119.141 120.200 -0.127 0.000 2.308 286 E HA 0.678 5.029 4.350 0.002 0.000 0.275 286 E C -1.084 175.452 176.600 -0.106 0.000 0.890 286 E CA -0.800 55.543 56.400 -0.094 0.000 0.754 286 E CB 1.316 30.983 29.700 -0.054 0.000 1.207 286 E HN 0.464 nan 8.360 nan 0.000 0.426 287 I N 2.643 123.144 120.570 -0.116 0.000 2.378 287 I HA 0.273 4.445 4.170 0.002 0.000 0.291 287 I C -0.344 175.624 176.117 -0.249 0.000 0.992 287 I CA -0.377 60.814 61.300 -0.181 0.000 1.154 287 I CB 2.060 40.001 38.000 -0.098 0.000 1.315 287 I HN 0.340 nan 8.210 nan 0.000 0.448 288 T N 4.938 119.195 114.554 -0.495 0.000 2.797 288 T HA 0.417 4.769 4.350 0.002 0.000 0.279 288 T C -0.734 173.744 174.700 -0.369 0.000 0.991 288 T CA -0.344 61.483 62.100 -0.455 0.000 0.979 288 T CB 0.851 69.358 68.868 -0.603 0.000 0.943 288 T HN 0.507 nan 8.240 nan 0.000 0.444 289 c N 3.089 121.586 118.600 -0.172 0.000 2.369 289 c HA 0.657 5.228 4.570 0.002 0.000 0.322 289 c C 0.516 174.575 174.090 -0.052 0.000 1.258 289 c CA -0.821 55.450 56.329 -0.097 0.000 1.487 289 c CB 0.981 43.434 42.510 -0.095 0.000 2.165 289 c HN 0.870 nan 8.230 nan 0.000 0.483 290 T N 2.733 117.279 114.554 -0.013 0.000 2.756 290 T HA 0.494 4.846 4.350 0.002 0.000 0.290 290 T C 0.130 174.820 174.700 -0.017 0.000 0.985 290 T CA -0.215 61.879 62.100 -0.011 0.000 0.955 290 T CB 0.374 69.244 68.868 0.004 0.000 0.930 290 T HN 0.820 nan 8.240 nan 0.000 0.451 291 c N 2.131 120.711 118.600 -0.033 0.000 2.824 291 c HA 0.774 5.345 4.570 0.002 0.000 0.405 291 c C 0.325 174.411 174.090 -0.007 0.000 2.178 291 c CA -1.188 55.123 56.329 -0.029 0.000 1.755 291 c CB 0.843 43.328 42.510 -0.041 0.000 2.291 291 c HN 0.894 nan 8.230 nan 0.000 0.462 292 R N 1.112 121.620 120.500 0.015 0.000 2.476 292 R HA 0.346 4.688 4.340 0.002 0.000 0.305 292 R C -1.737 174.655 176.300 0.153 0.000 0.965 292 R CA -0.051 56.087 56.100 0.063 0.000 0.867 292 R CB 1.000 31.317 30.300 0.029 0.000 1.176 292 R HN 0.829 nan 8.270 nan 0.000 0.447 293 D N 3.787 124.310 120.400 0.205 0.000 2.479 293 D HA 0.035 4.677 4.640 0.002 0.000 0.218 293 D C 0.090 176.562 176.300 0.287 0.000 1.131 293 D CA -0.045 54.151 54.000 0.327 0.000 0.916 293 D CB 0.671 41.684 40.800 0.354 0.000 1.022 293 D HN 0.702 nan 8.370 nan 0.000 0.515 294 N N 3.077 121.993 118.700 0.359 0.000 2.244 294 N HA -0.147 4.595 4.740 0.002 0.000 0.183 294 N C 1.351 176.918 175.510 0.095 0.000 1.016 294 N CA 0.513 53.673 53.050 0.184 0.000 0.866 294 N CB 0.030 38.636 38.487 0.198 0.000 0.980 294 N HN 0.489 nan 8.380 nan 0.000 0.430 295 W N 1.639 122.767 121.300 -0.287 0.000 2.353 295 W HA -0.132 4.529 4.660 0.002 0.000 0.319 295 W C 1.582 178.050 176.519 -0.086 0.000 1.207 295 W CA 1.830 59.012 57.345 -0.272 0.000 1.291 295 W CB -0.301 28.909 29.460 -0.417 0.000 1.159 295 W HN 0.177 nan 8.180 nan 0.000 0.478 296 Q N -1.918 117.785 119.800 -0.162 0.000 2.279 296 Q HA 0.247 4.589 4.340 0.002 0.000 0.261 296 Q C 1.029 176.944 176.000 -0.142 0.000 0.796 296 Q CA 0.419 56.053 55.803 -0.282 0.000 0.971 296 Q CB 0.279 28.646 28.738 -0.618 0.000 1.179 296 Q HN 0.099 nan 8.270 nan 0.000 0.505 297 G N 0.413 109.189 108.800 -0.039 0.000 2.403 297 G HA2 0.270 4.231 3.960 0.002 0.000 0.259 297 G HA3 0.270 4.231 3.960 0.002 0.000 0.259 297 G C 0.108 175.055 174.900 0.077 0.000 1.244 297 G CA -0.223 44.886 45.100 0.015 0.000 0.849 297 G HN 0.040 nan 8.290 nan 0.000 0.532 298 S N 0.929 116.680 115.700 0.085 0.000 2.511 298 S HA 0.046 4.517 4.470 0.002 0.000 0.214 298 S C 1.015 175.663 174.600 0.081 0.000 0.997 298 S CA -0.406 57.850 58.200 0.094 0.000 0.908 298 S CB -0.059 63.215 63.200 0.124 0.000 0.803 298 S HN 0.841 nan 8.310 nan 0.000 0.504 299 N N 1.665 120.427 118.700 0.103 0.000 2.476 299 N HA 0.247 4.989 4.740 0.002 0.000 0.275 299 N C -0.589 175.036 175.510 0.192 0.000 1.190 299 N CA -0.469 52.636 53.050 0.091 0.000 0.977 299 N CB 0.503 39.033 38.487 0.072 0.000 1.200 299 N HN 0.003 nan 8.380 nan 0.000 0.515 300 R N 0.085 120.678 120.500 0.156 0.000 2.346 300 R HA 0.418 4.760 4.340 0.002 0.000 0.311 300 R C -2.201 174.158 176.300 0.099 0.000 0.983 300 R CA -1.633 54.544 56.100 0.130 0.000 0.880 300 R CB 1.356 31.673 30.300 0.028 0.000 1.100 300 R HN 0.536 nan 8.270 nan 0.000 0.453 301 P HA 0.091 nan 4.420 nan 0.000 0.274 301 P C -0.686 176.503 177.300 -0.186 0.000 1.231 301 P CA -0.206 62.650 63.100 -0.407 0.000 0.790 301 P CB 1.045 32.461 31.700 -0.474 0.000 0.951 302 V N 4.055 123.860 119.914 -0.181 0.000 2.638 302 V HA 0.409 4.531 4.120 0.002 0.000 0.306 302 V C 0.262 176.314 176.094 -0.069 0.000 1.052 302 V CA -0.545 61.703 62.300 -0.087 0.000 0.885 302 V CB 1.861 33.659 31.823 -0.041 0.000 0.999 302 V HN 0.396 nan 8.190 nan 0.000 0.424 303 I N 4.498 125.038 120.570 -0.050 0.000 2.389 303 I HA 0.553 4.724 4.170 0.002 0.000 0.288 303 I C -0.085 176.022 176.117 -0.017 0.000 0.999 303 I CA -0.524 60.770 61.300 -0.009 0.000 1.129 303 I CB 1.846 39.825 38.000 -0.034 0.000 1.288 303 I HN 0.485 nan 8.210 nan 0.000 0.444 304 R N 6.187 126.701 120.500 0.023 0.000 2.393 304 R HA 0.700 5.042 4.340 0.002 0.000 0.310 304 R C -1.067 175.268 176.300 0.057 0.000 0.968 304 R CA -0.326 55.773 56.100 -0.002 0.000 0.867 304 R CB 1.497 31.793 30.300 -0.006 0.000 1.124 304 R HN 0.517 nan 8.270 nan 0.000 0.450 305 I N 1.270 121.857 120.570 0.029 0.000 2.530 305 I HA 0.243 4.415 4.170 0.002 0.000 0.297 305 I C -0.619 175.539 176.117 0.069 0.000 1.011 305 I CA -0.815 60.543 61.300 0.096 0.000 1.107 305 I CB 2.066 40.107 38.000 0.068 0.000 1.285 305 I HN 0.442 nan 8.210 nan 0.000 0.436 306 D N 7.917 128.377 120.400 0.101 0.000 2.412 306 D HA 0.248 4.889 4.640 0.002 0.000 0.224 306 D C -1.802 174.547 176.300 0.081 0.000 1.093 306 D CA -2.239 51.784 54.000 0.039 0.000 0.850 306 D CB 1.802 42.606 40.800 0.008 0.000 1.046 306 D HN 0.203 nan 8.370 nan 0.000 0.507 307 P HA -0.056 nan 4.420 nan 0.000 0.233 307 P C 1.192 178.548 177.300 0.094 0.000 1.167 307 P CA 0.204 63.395 63.100 0.152 0.000 0.770 307 P CB 0.830 32.622 31.700 0.155 0.000 0.837 308 V N 0.604 120.543 119.914 0.041 0.000 2.436 308 V HA 0.054 4.176 4.120 0.002 0.000 0.240 308 V C 2.670 178.734 176.094 -0.050 0.000 1.040 308 V CA 1.797 64.116 62.300 0.033 0.000 1.052 308 V CB -1.380 30.478 31.823 0.059 0.000 0.707 308 V HN 0.043 nan 8.190 nan 0.000 0.469 309 A N -0.934 121.846 122.820 -0.067 0.000 2.119 309 A HA 0.056 4.378 4.320 0.002 0.000 0.216 309 A C 1.352 178.808 177.584 -0.214 0.000 1.152 309 A CA 0.643 52.616 52.037 -0.108 0.000 0.708 309 A CB -0.568 18.386 19.000 -0.077 0.000 0.805 309 A HN 0.544 nan 8.150 nan 0.000 0.460 310 M N 0.285 119.719 119.600 -0.277 0.000 2.298 310 M HA -0.162 4.320 4.480 0.002 0.000 0.196 310 M C 0.058 176.057 176.300 -0.503 0.000 0.531 310 M CA 0.886 55.733 55.300 -0.755 0.000 0.459 310 M CB -2.460 29.489 32.600 -1.086 0.000 1.279 310 M HN 0.660 nan 8.290 nan 0.000 0.915 311 T N -2.839 111.670 114.554 -0.075 0.000 2.887 311 T HA 0.932 5.283 4.350 0.002 0.000 0.292 311 T C -0.547 174.286 174.700 0.222 0.000 1.087 311 T CA -0.664 61.477 62.100 0.069 0.000 1.009 311 T CB 2.921 71.767 68.868 -0.037 0.000 1.203 311 T HN 0.541 nan 8.240 nan 0.000 0.518 312 H N -1.101 118.004 119.070 0.059 0.000 2.960 312 H HA 0.763 5.321 4.556 0.002 0.000 0.323 312 H C -1.359 173.978 175.328 0.015 0.000 1.326 312 H CA -0.583 55.492 56.048 0.044 0.000 1.124 312 H CB 1.336 31.136 29.762 0.064 0.000 1.853 312 H HN 1.062 nan 8.280 nan 0.000 0.536 313 T N -1.211 113.335 114.554 -0.013 0.000 2.841 313 T HA 0.626 4.978 4.350 0.002 0.000 0.296 313 T C -0.644 174.101 174.700 0.076 0.000 1.166 313 T CA -0.419 61.638 62.100 -0.072 0.000 1.007 313 T CB 1.621 70.465 68.868 -0.040 0.000 1.253 313 T HN 1.087 nan 8.240 nan 0.000 0.511 314 S N 0.245 115.964 115.700 0.031 0.000 2.537 314 S HA 0.776 5.248 4.470 0.002 0.000 0.270 314 S C -1.023 173.566 174.600 -0.017 0.000 1.142 314 S CA -0.562 57.651 58.200 0.022 0.000 0.870 314 S CB 2.124 65.355 63.200 0.051 0.000 1.112 314 S HN 1.417 nan 8.310 nan 0.000 0.466 315 Q N 1.019 120.778 119.800 -0.069 0.000 2.776 315 Q HA 0.604 4.945 4.340 0.002 0.000 0.347 315 Q C -1.881 174.021 176.000 -0.162 0.000 0.749 315 Q CA -1.027 54.758 55.803 -0.029 0.000 0.866 315 Q CB 0.535 29.298 28.738 0.041 0.000 1.270 315 Q HN 0.679 nan 8.270 nan 0.000 0.512 316 Y N -0.249 120.067 120.300 0.026 0.000 2.598 316 Y HA 0.569 5.120 4.550 0.003 0.000 0.340 316 Y C -0.197 175.709 175.900 0.011 0.000 1.038 316 Y CA -1.097 57.016 58.100 0.022 0.000 1.100 316 Y CB 1.832 40.307 38.460 0.025 0.000 1.281 316 Y HN 0.462 nan 8.280 nan 0.000 0.488 317 I N 1.738 122.413 120.570 0.174 0.000 2.517 317 I HA -0.086 4.086 4.170 0.002 0.000 0.285 317 I C 0.452 176.616 176.117 0.078 0.000 1.106 317 I CA 0.087 61.437 61.300 0.084 0.000 1.402 317 I CB 0.518 38.542 38.000 0.039 0.000 1.399 317 I HN 0.830 nan 8.210 nan 0.000 0.535 318 c N 3.333 121.962 118.600 0.048 0.000 2.440 318 c HA -0.109 4.463 4.570 0.002 0.000 0.278 318 c C 1.881 175.957 174.090 -0.022 0.000 1.295 318 c CA 0.267 56.610 56.329 0.022 0.000 1.738 318 c CB -0.722 41.798 42.510 0.017 0.000 1.987 318 c HN 0.878 nan 8.230 nan 0.000 0.492 319 S N 1.876 117.555 115.700 -0.035 0.000 2.571 319 S HA -0.036 4.436 4.470 0.002 0.000 0.298 319 S C -0.906 173.622 174.600 -0.121 0.000 1.280 319 S CA -0.451 57.707 58.200 -0.070 0.000 1.052 319 S CB 0.647 63.806 63.200 -0.069 0.000 0.799 319 S HN 0.396 nan 8.310 nan 0.000 0.501 320 P HA 0.041 nan 4.420 nan 0.000 0.237 320 P C 0.007 177.179 177.300 -0.214 0.000 1.178 320 P CA 0.256 63.224 63.100 -0.219 0.000 0.766 320 P CB -0.085 31.514 31.700 -0.170 0.000 0.876 321 V N 2.726 122.547 119.914 -0.156 0.000 2.341 321 V HA 0.030 4.152 4.120 0.002 0.000 0.248 321 V C 0.980 176.987 176.094 -0.145 0.000 1.107 321 V CA -0.094 62.122 62.300 -0.140 0.000 1.069 321 V CB -0.813 30.939 31.823 -0.120 0.000 1.177 321 V HN -0.002 nan 8.190 nan 0.000 0.492 322 L N 4.722 125.849 121.223 -0.160 0.000 2.416 322 L HA 0.266 4.608 4.340 0.002 0.000 0.272 322 L C 1.355 178.164 176.870 -0.101 0.000 1.161 322 L CA 0.190 54.952 54.840 -0.130 0.000 0.845 322 L CB 0.865 42.844 42.059 -0.133 0.000 1.119 322 L HN 0.728 nan 8.230 nan 0.000 0.464 323 T N -3.840 110.665 114.554 -0.082 0.000 3.091 323 T HA 0.141 4.492 4.350 0.002 0.000 0.277 323 T C 0.241 174.906 174.700 -0.057 0.000 0.996 323 T CA -0.519 61.522 62.100 -0.099 0.000 0.897 323 T CB 0.160 68.941 68.868 -0.144 0.000 1.109 323 T HN 0.454 nan 8.240 nan 0.000 0.534 324 D N 1.862 122.255 120.400 -0.013 0.000 2.506 324 D HA 0.395 5.036 4.640 0.002 0.000 0.272 324 D C -0.533 175.783 176.300 0.026 0.000 1.214 324 D CA -0.433 53.578 54.000 0.019 0.000 1.067 324 D CB 1.183 42.013 40.800 0.049 0.000 1.117 324 D HN 0.319 nan 8.370 nan 0.000 0.578 325 N N 0.071 118.803 118.700 0.053 0.000 2.521 325 N HA 0.188 4.929 4.740 0.002 0.000 0.269 325 N C -3.071 172.487 175.510 0.079 0.000 1.079 325 N CA -1.068 52.020 53.050 0.064 0.000 0.980 325 N CB 2.471 41.006 38.487 0.079 0.000 1.667 325 N HN 0.063 nan 8.380 nan 0.000 0.498 326 P HA 0.270 nan 4.420 nan 0.000 0.273 326 P C -0.885 176.444 177.300 0.048 0.000 1.250 326 P CA 0.050 63.184 63.100 0.057 0.000 0.793 326 P CB 0.969 32.701 31.700 0.053 0.000 1.011 327 R N -1.098 119.426 120.500 0.040 0.000 2.716 327 R HA 0.649 4.990 4.340 0.002 0.000 0.271 327 R C -3.084 173.241 176.300 0.042 0.000 1.028 327 R CA -2.062 54.064 56.100 0.043 0.000 0.883 327 R CB 0.343 30.661 30.300 0.031 0.000 1.250 327 R HN 0.128 nan 8.270 nan 0.000 0.465 328 P HA 0.132 nan 4.420 nan 0.000 0.279 328 P C -0.771 176.555 177.300 0.043 0.000 1.282 328 P CA -0.603 62.537 63.100 0.067 0.000 0.788 328 P CB 0.415 32.190 31.700 0.125 0.000 1.139 329 N N 0.261 118.981 118.700 0.034 0.000 2.467 329 N HA 0.063 4.805 4.740 0.002 0.000 0.262 329 N C -0.348 175.149 175.510 -0.021 0.000 1.234 329 N CA 0.061 53.112 53.050 0.002 0.000 0.952 329 N CB -0.046 38.442 38.487 0.002 0.000 1.158 329 N HN 0.345 nan 8.380 nan 0.000 0.463 330 D N 1.595 121.960 120.400 -0.058 0.000 2.417 330 D HA 0.156 4.797 4.640 0.002 0.000 0.250 330 D C -1.500 174.739 176.300 -0.101 0.000 1.166 330 D CA -0.437 53.497 54.000 -0.110 0.000 0.881 330 D CB 0.488 41.227 40.800 -0.102 0.000 1.164 330 D HN 0.321 nan 8.370 nan 0.000 0.467 331 P HA 0.199 nan 4.420 nan 0.000 0.317 331 P C 0.531 177.771 177.300 -0.101 0.000 1.307 331 P CA -0.206 62.834 63.100 -0.100 0.000 0.749 331 P CB 0.522 32.148 31.700 -0.123 0.000 1.377 332 T N -4.164 110.352 114.554 -0.064 0.000 3.022 332 T HA 0.291 4.642 4.350 0.002 0.000 0.250 332 T C 0.576 175.239 174.700 -0.061 0.000 1.060 332 T CA 0.005 62.071 62.100 -0.057 0.000 1.013 332 T CB -0.361 68.487 68.868 -0.033 0.000 0.982 332 T HN 0.293 nan 8.240 nan 0.000 0.508 336 K N -0.548 119.868 120.400 0.027 0.000 2.426 336 K HA 0.460 4.782 4.320 0.002 0.000 0.254 336 K C -0.076 176.537 176.600 0.021 0.000 0.936 336 K CA -0.746 55.557 56.287 0.027 0.000 0.801 336 K CB 2.084 34.591 32.500 0.013 0.000 1.139 336 K HN 0.452 nan 8.250 nan 0.000 0.424 337 c N 1.564 120.189 118.600 0.042 0.000 2.504 337 c HA 0.031 4.602 4.570 0.002 0.000 0.279 337 c C 1.064 175.253 174.090 0.165 0.000 1.358 337 c CA 0.288 56.672 56.329 0.092 0.000 1.747 337 c CB -0.660 41.887 42.510 0.061 0.000 2.037 337 c HN 0.848 nan 8.230 nan 0.000 0.503 338 N N 0.040 118.812 118.700 0.121 0.000 2.365 338 N HA 0.199 4.941 4.740 0.002 0.000 0.257 338 N C -1.270 174.321 175.510 0.134 0.000 1.287 338 N CA 0.092 53.256 53.050 0.190 0.000 0.882 338 N CB 0.512 39.065 38.487 0.110 0.000 1.250 338 N HN 0.377 nan 8.380 nan 0.000 0.507 339 D N -0.197 120.124 120.400 -0.133 0.000 2.609 339 D HA 0.223 4.864 4.640 0.002 0.000 0.239 339 D C -2.879 172.850 176.300 -0.952 0.000 1.229 339 D CA -1.288 52.498 54.000 -0.356 0.000 0.808 339 D CB 2.823 43.502 40.800 -0.202 0.000 1.448 339 D HN -0.172 nan 8.370 nan 0.000 0.433 340 P HA 0.081 nan 4.420 nan 0.000 0.275 340 P C -0.703 176.354 177.300 -0.406 0.000 1.227 340 P CA -0.165 62.483 63.100 -0.753 0.000 0.781 340 P CB 0.313 31.780 31.700 -0.390 0.000 0.906 341 Y N 6.339 126.429 120.300 -0.349 0.000 2.436 341 Y HA 0.214 4.765 4.550 0.002 0.000 0.336 341 Y C -1.845 173.954 175.900 -0.170 0.000 1.049 341 Y CA -1.940 56.032 58.100 -0.213 0.000 1.294 341 Y CB 0.286 38.657 38.460 -0.148 0.000 1.179 341 Y HN 0.335 nan 8.280 nan 0.000 0.520 342 P HA 0.350 nan 4.420 nan 0.000 0.276 342 P C 0.190 177.314 177.300 -0.294 0.000 1.261 342 P CA 0.729 63.586 63.100 -0.405 0.000 0.800 342 P CB 1.664 33.132 31.700 -0.387 0.000 1.066 343 G N -0.455 108.248 108.800 -0.162 0.000 2.705 343 G HA2 -0.113 3.848 3.960 0.002 0.000 0.193 343 G HA3 -0.113 3.848 3.960 0.002 0.000 0.193 343 G C -0.107 174.773 174.900 -0.034 0.000 1.015 343 G CA -0.361 44.693 45.100 -0.078 0.000 0.743 343 G HN 0.612 nan 8.290 nan 0.000 0.476 344 N N 1.066 119.749 118.700 -0.029 0.000 2.397 344 N HA 0.419 5.160 4.740 0.002 0.000 0.291 344 N C -1.677 173.828 175.510 -0.008 0.000 1.065 344 N CA -0.567 52.481 53.050 -0.003 0.000 0.884 344 N CB 1.718 40.218 38.487 0.022 0.000 1.551 344 N HN 0.200 nan 8.380 nan 0.000 0.487 345 N N 0.467 119.171 118.700 0.007 0.000 2.402 345 N HA 0.346 5.087 4.740 0.002 0.000 0.294 345 N C -0.358 175.190 175.510 0.062 0.000 1.203 345 N CA -0.468 52.599 53.050 0.028 0.000 0.838 345 N CB 0.867 39.379 38.487 0.042 0.000 1.306 345 N HN 0.498 nan 8.380 nan 0.000 0.510 346 N N -0.179 118.581 118.700 0.100 0.000 2.705 346 N HA -0.252 4.489 4.740 0.002 0.000 0.255 346 N C -1.101 174.449 175.510 0.066 0.000 1.008 346 N CA 0.521 53.621 53.050 0.083 0.000 0.742 346 N CB -0.725 37.805 38.487 0.071 0.000 0.906 346 N HN 0.540 nan 8.380 nan 0.000 0.541 347 N N -1.073 117.672 118.700 0.075 0.000 3.533 347 N HA 0.720 5.462 4.740 0.002 0.000 0.229 347 N C -0.685 174.879 175.510 0.090 0.000 1.418 347 N CA 0.411 53.508 53.050 0.079 0.000 0.880 347 N CB 1.470 39.997 38.487 0.066 0.000 1.415 347 N HN 0.287 nan 8.380 nan 0.000 0.491 348 G N -0.814 108.046 108.800 0.100 0.000 2.323 348 G HA2 0.494 4.456 3.960 0.002 0.000 0.291 348 G HA3 0.494 4.456 3.960 0.002 0.000 0.291 348 G C -2.045 172.923 174.900 0.115 0.000 1.278 348 G CA 0.196 45.355 45.100 0.098 0.000 0.860 348 G HN 0.982 nan 8.290 nan 0.000 0.504 349 V N -0.208 119.753 119.914 0.078 0.000 3.048 349 V HA 0.698 4.820 4.120 0.002 0.000 0.303 349 V C -0.446 175.560 176.094 -0.147 0.000 1.214 349 V CA -0.844 61.495 62.300 0.065 0.000 0.984 349 V CB 1.924 33.851 31.823 0.173 0.000 1.054 349 V HN 1.039 nan 8.190 nan 0.000 0.430 350 K N 3.310 123.339 120.400 -0.619 0.000 2.401 350 K HA 0.590 4.912 4.320 0.002 0.000 0.278 350 K C 0.041 176.520 176.600 -0.202 0.000 1.018 350 K CA 0.852 56.791 56.287 -0.579 0.000 0.981 350 K CB 0.765 32.587 32.500 -1.130 0.000 0.933 350 K HN 1.029 nan 8.250 nan 0.000 0.477 351 G N 2.419 111.183 108.800 -0.060 0.000 2.827 351 G HA2 0.681 4.642 3.960 0.002 0.000 0.296 351 G HA3 0.681 4.642 3.960 0.002 0.000 0.296 351 G C -1.589 173.395 174.900 0.139 0.000 1.362 351 G CA -0.818 44.326 45.100 0.074 0.000 0.809 351 G HN 0.645 nan 8.290 nan 0.000 0.522 352 F N -1.312 118.593 119.950 -0.074 0.000 2.831 352 F HA 0.879 5.408 4.527 0.003 0.000 0.318 352 F C -0.519 175.223 175.800 -0.097 0.000 1.174 352 F CA -0.812 57.128 58.000 -0.101 0.000 0.918 352 F CB 1.564 40.479 39.000 -0.141 0.000 1.364 352 F HN 1.265 nan 8.300 nan 0.000 0.475 353 S N -0.502 115.006 115.700 -0.320 0.000 2.595 353 S HA 0.637 5.108 4.470 0.002 0.000 0.270 353 S C -2.478 172.031 174.600 -0.151 0.000 1.145 353 S CA -0.819 57.183 58.200 -0.329 0.000 0.825 353 S CB 1.298 64.390 63.200 -0.180 0.000 1.107 353 S HN 0.865 nan 8.310 nan 0.000 0.461 354 Y N 0.897 121.260 120.300 0.106 0.000 2.338 354 Y HA 0.540 5.092 4.550 0.002 0.000 0.328 354 Y C -0.490 175.508 175.900 0.163 0.000 0.965 354 Y CA -0.723 57.407 58.100 0.052 0.000 1.208 354 Y CB 1.586 40.055 38.460 0.016 0.000 1.132 354 Y HN 0.596 nan 8.280 nan 0.000 0.469 355 L N 4.277 125.692 121.223 0.320 0.000 2.287 355 L HA 0.376 4.718 4.340 0.002 0.000 0.280 355 L C -0.419 176.601 176.870 0.251 0.000 1.055 355 L CA -0.135 54.848 54.840 0.239 0.000 0.863 355 L CB 0.615 42.780 42.059 0.177 0.000 1.245 355 L HN 0.546 nan 8.230 nan 0.000 0.432 356 D N 2.591 123.117 120.400 0.210 0.000 2.772 356 D HA 0.396 5.038 4.640 0.002 0.000 0.326 356 D C 0.790 177.162 176.300 0.120 0.000 1.207 356 D CA 0.609 54.715 54.000 0.178 0.000 0.777 356 D CB 0.701 41.621 40.800 0.200 0.000 1.169 356 D HN 0.606 nan 8.370 nan 0.000 0.506 357 G N 0.123 108.978 108.800 0.091 0.000 2.591 357 G HA2 -0.375 3.587 3.960 0.002 0.000 0.298 357 G HA3 -0.375 3.587 3.960 0.002 0.000 0.298 357 G C 1.410 176.339 174.900 0.048 0.000 1.195 357 G CA 1.192 46.328 45.100 0.060 0.000 0.989 357 G HN 0.935 nan 8.290 nan 0.000 0.551 358 V N -1.388 118.549 119.914 0.038 0.000 2.626 358 V HA 0.097 4.218 4.120 0.002 0.000 0.252 358 V C 1.794 177.909 176.094 0.034 0.000 1.067 358 V CA 2.658 64.970 62.300 0.019 0.000 1.081 358 V CB -0.584 31.250 31.823 0.020 0.000 0.686 358 V HN 0.724 nan 8.190 nan 0.000 0.468 359 N N 1.232 119.983 118.700 0.086 0.000 2.683 359 N HA 0.065 4.806 4.740 0.002 0.000 0.256 359 N C -0.159 175.498 175.510 0.246 0.000 1.270 359 N CA 0.244 53.393 53.050 0.164 0.000 0.954 359 N CB -0.862 37.705 38.487 0.132 0.000 1.289 359 N HN 0.603 nan 8.380 nan 0.000 0.508 360 T N 0.326 114.964 114.554 0.140 0.000 2.767 360 T HA 0.336 4.688 4.350 0.002 0.000 0.284 360 T C -0.872 173.904 174.700 0.126 0.000 0.973 360 T CA -0.206 61.998 62.100 0.172 0.000 0.996 360 T CB 0.523 69.435 68.868 0.074 0.000 0.927 360 T HN 0.182 nan 8.240 nan 0.000 0.456 361 W N 3.243 124.628 121.300 0.141 0.000 2.739 361 W HA 0.635 5.296 4.660 0.003 0.000 0.331 361 W C -1.020 175.503 176.519 0.007 0.000 1.049 361 W CA -0.825 56.608 57.345 0.146 0.000 1.234 361 W CB 1.176 30.856 29.460 0.366 0.000 1.404 361 W HN 0.356 nan 8.180 nan 0.000 0.477 362 L N 3.167 124.450 121.223 0.099 0.000 2.334 362 L HA 0.891 5.232 4.340 0.002 0.000 0.276 362 L C 0.638 177.325 176.870 -0.306 0.000 1.014 362 L CA -1.025 53.717 54.840 -0.164 0.000 0.815 362 L CB 1.341 43.305 42.059 -0.158 0.000 1.268 362 L HN 0.547 nan 8.230 nan 0.000 0.428 363 G N 1.872 110.288 108.800 -0.641 0.000 2.417 363 G HA2 0.832 4.793 3.960 0.002 0.000 0.334 363 G HA3 0.832 4.793 3.960 0.002 0.000 0.334 363 G C -1.017 173.534 174.900 -0.580 0.000 1.150 363 G CA -0.502 44.210 45.100 -0.646 0.000 0.923 363 G HN 0.812 nan 8.290 nan 0.000 0.485 364 R N -0.886 119.075 120.500 -0.898 0.000 2.753 364 R HA 0.452 4.793 4.340 0.002 0.000 0.272 364 R C -0.559 175.252 176.300 -0.815 0.000 1.034 364 R CA -0.715 54.983 56.100 -0.671 0.000 0.869 364 R CB 0.194 30.287 30.300 -0.345 0.000 1.264 364 R HN 0.725 nan 8.270 nan 0.000 0.481 365 T N -0.260 114.077 114.554 -0.361 0.000 2.898 365 T HA 0.258 4.610 4.350 0.002 0.000 0.301 365 T C 1.515 176.136 174.700 -0.132 0.000 1.049 365 T CA -0.656 61.359 62.100 -0.142 0.000 1.095 365 T CB 0.549 69.447 68.868 0.050 0.000 0.976 365 T HN 0.550 nan 8.240 nan 0.000 0.539 366 I N 0.917 121.447 120.570 -0.067 0.000 2.233 366 I HA -0.045 4.126 4.170 0.002 0.000 0.243 366 I C 1.989 178.089 176.117 -0.028 0.000 1.093 366 I CA 0.601 61.870 61.300 -0.052 0.000 1.380 366 I CB -0.373 37.613 38.000 -0.023 0.000 1.067 366 I HN 0.701 nan 8.210 nan 0.000 0.413 367 S N 1.444 117.144 115.700 -0.000 0.000 2.562 367 S HA 0.107 4.579 4.470 0.002 0.000 0.281 367 S C 1.004 175.615 174.600 0.019 0.000 1.333 367 S CA -0.478 57.732 58.200 0.015 0.000 1.052 367 S CB 0.655 63.881 63.200 0.043 0.000 0.884 367 S HN 0.339 nan 8.310 nan 0.000 0.506 368 I N 2.070 122.650 120.570 0.016 0.000 3.793 368 I HA 0.371 4.543 4.170 0.002 0.000 0.315 368 I C 1.388 177.527 176.117 0.036 0.000 1.275 368 I CA 0.362 61.673 61.300 0.018 0.000 1.214 368 I CB -0.172 37.834 38.000 0.009 0.000 1.018 368 I HN 0.550 nan 8.210 nan 0.000 0.439 369 A N 1.015 123.864 122.820 0.048 0.000 1.993 369 A HA 0.387 4.708 4.320 0.002 0.000 0.207 369 A C 1.181 178.816 177.584 0.086 0.000 1.224 369 A CA 0.854 52.926 52.037 0.060 0.000 0.749 369 A CB -0.130 18.903 19.000 0.056 0.000 0.884 369 A HN 0.570 nan 8.150 nan 0.000 0.467 370 S N -1.703 114.067 115.700 0.117 0.000 2.705 370 S HA 0.550 5.021 4.470 0.002 0.000 0.280 370 S C -0.767 173.956 174.600 0.204 0.000 1.174 370 S CA -0.883 57.416 58.200 0.164 0.000 0.823 370 S CB 0.756 64.093 63.200 0.228 0.000 1.162 370 S HN 0.222 nan 8.310 nan 0.000 0.487 371 R N 1.127 121.775 120.500 0.246 0.000 3.688 371 R HA 0.415 4.756 4.340 0.002 0.000 0.194 371 R C -0.312 176.235 176.300 0.413 0.000 1.677 371 R CA 0.014 56.285 56.100 0.285 0.000 1.351 371 R CB -0.152 30.295 30.300 0.244 0.000 1.338 371 R HN 0.511 nan 8.270 nan 0.000 0.731 372 S N 0.835 116.713 115.700 0.296 0.000 2.557 372 S HA 0.648 5.120 4.470 0.002 0.000 0.291 372 S C -0.037 174.628 174.600 0.108 0.000 1.116 372 S CA 0.124 58.435 58.200 0.185 0.000 0.992 372 S CB 1.353 64.582 63.200 0.049 0.000 1.028 372 S HN 0.818 nan 8.310 nan 0.000 0.484 373 G N 2.750 111.608 108.800 0.096 0.000 2.880 373 G HA2 -0.116 3.845 3.960 0.002 0.000 0.617 373 G HA3 -0.116 3.845 3.960 0.002 0.000 0.617 373 G C -1.265 173.765 174.900 0.217 0.000 1.493 373 G CA -0.002 45.164 45.100 0.110 0.000 0.916 373 G HN 1.342 nan 8.290 nan 0.000 0.553 374 Y N 0.403 120.749 120.300 0.077 0.000 2.474 374 Y HA 0.532 5.083 4.550 0.002 0.000 0.326 374 Y C -0.349 175.595 175.900 0.073 0.000 1.160 374 Y CA -0.122 58.025 58.100 0.079 0.000 1.056 374 Y CB 1.520 40.053 38.460 0.122 0.000 1.330 374 Y HN 1.083 nan 8.280 nan 0.000 0.447 375 E N 5.051 125.087 120.200 -0.273 0.000 2.408 375 E HA 0.612 4.963 4.350 0.002 0.000 0.275 375 E C -1.720 174.788 176.600 -0.154 0.000 0.935 375 E CA -1.297 55.060 56.400 -0.072 0.000 0.775 375 E CB 2.411 32.079 29.700 -0.053 0.000 1.277 375 E HN 0.363 nan 8.360 nan 0.000 0.455 376 M N 2.365 121.989 119.600 0.040 0.000 2.294 376 M HA 0.469 4.950 4.480 0.002 0.000 0.335 376 M C -1.077 175.415 176.300 0.321 0.000 1.079 376 M CA -0.765 54.600 55.300 0.108 0.000 0.982 376 M CB 1.031 33.672 32.600 0.070 0.000 1.651 376 M HN 0.612 nan 8.290 nan 0.000 0.437 377 L N 2.543 123.902 121.223 0.227 0.000 2.381 377 L HA 0.507 4.849 4.340 0.002 0.000 0.274 377 L C 0.006 176.723 176.870 -0.256 0.000 0.988 377 L CA -0.690 54.155 54.840 0.007 0.000 0.824 377 L CB 2.353 44.367 42.059 -0.077 0.000 1.263 377 L HN 0.610 nan 8.230 nan 0.000 0.410 378 K N 2.986 122.894 120.400 -0.821 0.000 2.285 378 K HA 0.457 4.778 4.320 0.002 0.000 0.286 378 K C -1.207 175.077 176.600 -0.526 0.000 1.072 378 K CA -0.329 55.226 56.287 -1.220 0.000 0.913 378 K CB 0.892 32.398 32.500 -1.657 0.000 1.067 378 K HN 0.393 nan 8.250 nan 0.000 0.479 379 V N 7.680 127.386 119.914 -0.346 0.000 2.327 379 V HA 0.231 4.353 4.120 0.002 0.000 0.272 379 V C -2.347 173.664 176.094 -0.138 0.000 1.019 379 V CA -2.115 60.069 62.300 -0.194 0.000 0.814 379 V CB 1.024 32.766 31.823 -0.135 0.000 1.040 379 V HN 0.804 nan 8.190 nan 0.000 0.440 380 P HA 0.114 nan 4.420 nan 0.000 0.261 380 P C 0.508 177.784 177.300 -0.039 0.000 1.183 380 P CA 0.544 63.602 63.100 -0.071 0.000 0.761 380 P CB 0.150 31.812 31.700 -0.063 0.000 0.785 381 N N 1.378 120.071 118.700 -0.011 0.000 2.741 381 N HA -0.257 4.484 4.740 0.002 0.000 0.250 381 N C 1.108 176.616 175.510 -0.003 0.000 1.115 381 N CA 1.047 54.098 53.050 0.002 0.000 0.724 381 N CB -1.549 36.937 38.487 -0.001 0.000 1.090 381 N HN 0.521 nan 8.380 nan 0.000 0.558 382 A N 0.578 123.391 122.820 -0.011 0.000 1.927 382 A HA -0.197 4.125 4.320 0.002 0.000 0.220 382 A C 2.289 179.873 177.584 -0.000 0.000 1.185 382 A CA 1.925 53.951 52.037 -0.019 0.000 0.639 382 A CB -0.390 18.593 19.000 -0.028 0.000 0.820 382 A HN 0.338 nan 8.150 nan 0.000 0.451 383 L N 0.076 121.311 121.223 0.019 0.000 2.083 383 L HA -0.110 4.231 4.340 0.002 0.000 0.209 383 L C 2.368 179.255 176.870 0.029 0.000 1.083 383 L CA 2.863 57.722 54.840 0.031 0.000 0.752 383 L CB -0.463 41.622 42.059 0.043 0.000 0.899 383 L HN 0.580 nan 8.230 nan 0.000 0.433 384 T N -5.164 109.403 114.554 0.022 0.000 3.010 384 T HA 0.150 4.502 4.350 0.002 0.000 0.257 384 T C 0.376 175.082 174.700 0.010 0.000 1.020 384 T CA -0.078 62.033 62.100 0.019 0.000 0.938 384 T CB -0.142 68.738 68.868 0.019 0.000 1.049 384 T HN 0.226 nan 8.240 nan 0.000 0.522 385 D N 2.754 123.154 120.400 0.001 0.000 2.453 385 D HA 0.211 4.853 4.640 0.002 0.000 0.238 385 D C 0.192 176.482 176.300 -0.018 0.000 1.088 385 D CA -0.614 53.381 54.000 -0.009 0.000 0.854 385 D CB 1.268 42.059 40.800 -0.014 0.000 1.076 385 D HN 0.199 nan 8.370 nan 0.000 0.533 386 D N 2.573 122.965 120.400 -0.015 0.000 2.371 386 D HA -0.090 4.552 4.640 0.002 0.000 0.234 386 D C 0.511 176.787 176.300 -0.040 0.000 1.049 386 D CA 0.576 54.561 54.000 -0.025 0.000 0.907 386 D CB 0.127 40.920 40.800 -0.012 0.000 0.891 386 D HN 0.354 nan 8.370 nan 0.000 0.531 387 K N -0.256 120.121 120.400 -0.038 0.000 2.477 387 K HA 0.096 4.417 4.320 0.002 0.000 0.208 387 K C -0.081 176.489 176.600 -0.050 0.000 1.117 387 K CA -0.160 56.101 56.287 -0.044 0.000 1.039 387 K CB 1.001 33.481 32.500 -0.032 0.000 0.937 387 K HN 0.099 nan 8.250 nan 0.000 0.570 388 S N 1.772 117.441 115.700 -0.051 0.000 2.537 388 S HA 0.163 4.635 4.470 0.002 0.000 0.286 388 S C 0.032 174.589 174.600 -0.072 0.000 1.299 388 S CA -0.217 57.949 58.200 -0.057 0.000 1.067 388 S CB 0.837 64.006 63.200 -0.053 0.000 0.864 388 S HN -0.051 nan 8.310 nan 0.000 0.494 389 K N 1.935 122.291 120.400 -0.073 0.000 2.352 389 K HA 0.613 4.935 4.320 0.002 0.000 0.240 389 K C -2.987 173.556 176.600 -0.095 0.000 1.017 389 K CA -2.450 53.788 56.287 -0.081 0.000 0.851 389 K CB 0.787 33.247 32.500 -0.067 0.000 1.261 389 K HN 0.313 nan 8.250 nan 0.000 0.451 390 P HA 0.094 nan 4.420 nan 0.000 0.269 390 P C 0.365 177.597 177.300 -0.113 0.000 1.209 390 P CA 0.099 63.124 63.100 -0.126 0.000 0.776 390 P CB 0.458 32.093 31.700 -0.109 0.000 0.876 391 T N -1.835 112.629 114.554 -0.151 0.000 2.975 391 T HA 0.208 4.560 4.350 0.002 0.000 0.257 391 T C 0.363 175.010 174.700 -0.089 0.000 1.003 391 T CA 0.055 62.090 62.100 -0.108 0.000 0.932 391 T CB 0.291 69.096 68.868 -0.105 0.000 1.087 391 T HN 0.491 nan 8.240 nan 0.000 0.512 395 Q N -0.340 119.727 119.800 0.445 0.000 2.281 395 Q HA 0.559 4.901 4.340 0.002 0.000 0.263 395 Q C -1.108 175.077 176.000 0.307 0.000 0.989 395 Q CA -0.536 55.508 55.803 0.402 0.000 0.852 395 Q CB 1.958 31.009 28.738 0.520 0.000 1.337 395 Q HN 0.570 nan 8.270 nan 0.000 0.418 396 T N 4.899 119.610 114.554 0.261 0.000 2.869 396 T HA 0.286 4.637 4.350 0.002 0.000 0.295 396 T C 0.822 175.700 174.700 0.296 0.000 0.987 396 T CA -0.323 61.912 62.100 0.224 0.000 1.109 396 T CB 0.508 69.477 68.868 0.169 0.000 0.932 396 T HN 0.499 nan 8.240 nan 0.000 0.518 397 I N 2.140 122.904 120.570 0.323 0.000 3.300 397 I HA 0.209 4.381 4.170 0.002 0.000 0.279 397 I C 0.407 176.744 176.117 0.368 0.000 1.172 397 I CA 0.632 62.186 61.300 0.422 0.000 1.431 397 I CB -0.031 38.272 38.000 0.505 0.000 1.240 397 I HN 0.289 nan 8.210 nan 0.000 0.453 398 V N 2.927 123.017 119.914 0.294 0.000 2.686 398 V HA 0.389 4.510 4.120 0.002 0.000 0.306 398 V C 0.038 176.206 176.094 0.124 0.000 1.065 398 V CA -0.758 61.665 62.300 0.206 0.000 0.894 398 V CB 2.771 34.737 31.823 0.238 0.000 1.004 398 V HN 0.032 nan 8.190 nan 0.000 0.424 399 L N 2.685 123.938 121.223 0.051 0.000 2.467 399 L HA 0.220 4.562 4.340 0.002 0.000 0.270 399 L C 1.708 178.565 176.870 -0.023 0.000 1.205 399 L CA 0.233 55.078 54.840 0.009 0.000 0.828 399 L CB 0.163 42.205 42.059 -0.028 0.000 1.101 399 L HN 0.778 nan 8.230 nan 0.000 0.479 400 N N -0.058 118.620 118.700 -0.036 0.000 2.573 400 N HA -0.113 4.629 4.740 0.002 0.000 0.187 400 N C 0.840 176.254 175.510 -0.160 0.000 1.107 400 N CA 0.918 53.926 53.050 -0.070 0.000 0.918 400 N CB 0.271 38.728 38.487 -0.051 0.000 0.966 400 N HN 0.786 nan 8.380 nan 0.000 0.448 401 T N -3.098 111.356 114.554 -0.166 0.000 3.122 401 T HA 0.197 4.548 4.350 0.002 0.000 0.250 401 T C -0.162 174.323 174.700 -0.357 0.000 1.067 401 T CA -0.193 61.760 62.100 -0.245 0.000 0.966 401 T CB 0.372 69.145 68.868 -0.158 0.000 1.002 401 T HN -0.033 nan 8.240 nan 0.000 0.542 402 D N 0.257 120.466 120.400 -0.317 0.000 2.527 402 D HA 0.300 4.942 4.640 0.002 0.000 0.233 402 D C -0.925 175.210 176.300 -0.275 0.000 1.063 402 D CA -0.684 53.129 54.000 -0.312 0.000 0.880 402 D CB 1.516 42.261 40.800 -0.092 0.000 1.457 402 D HN 0.336 nan 8.370 nan 0.000 0.475 403 W N 1.375 122.708 121.300 0.054 0.000 2.238 403 W HA 0.224 4.885 4.660 0.002 0.000 0.321 403 W C 1.354 177.930 176.519 0.095 0.000 1.293 403 W CA -0.310 57.073 57.345 0.064 0.000 1.204 403 W CB 0.771 30.256 29.460 0.043 0.000 1.167 403 W HN 0.284 nan 8.180 nan 0.000 0.553 404 S N 1.939 117.882 115.700 0.405 0.000 3.362 404 S HA 0.980 5.452 4.470 0.002 0.000 0.235 404 S C 0.265 175.032 174.600 0.279 0.000 1.026 404 S CA -0.117 58.268 58.200 0.308 0.000 1.257 404 S CB 1.348 64.758 63.200 0.350 0.000 1.187 404 S HN 0.892 nan 8.310 nan 0.000 0.660 405 G N -0.660 108.310 108.800 0.283 0.000 2.564 405 G HA2 0.294 4.255 3.960 0.002 0.000 0.139 405 G HA3 0.294 4.255 3.960 0.002 0.000 0.139 405 G C -1.658 173.478 174.900 0.393 0.000 1.147 405 G CA -0.730 44.540 45.100 0.284 0.000 1.031 405 G HN 0.541 nan 8.290 nan 0.000 0.482 406 Y N 1.648 122.043 120.300 0.159 0.000 2.511 406 Y HA 0.517 5.068 4.550 0.002 0.000 0.347 406 Y C 1.226 177.172 175.900 0.075 0.000 1.257 406 Y CA -0.294 57.905 58.100 0.165 0.000 1.469 406 Y CB 0.994 39.589 38.460 0.223 0.000 1.353 406 Y HN 0.838 nan 8.280 nan 0.000 0.617 407 S N -0.265 115.478 115.700 0.071 0.000 2.537 407 S HA 0.909 5.380 4.470 0.002 0.000 0.270 407 S C -0.548 173.792 174.600 -0.432 0.000 1.142 407 S CA -0.416 57.568 58.200 -0.360 0.000 0.870 407 S CB 2.025 65.152 63.200 -0.122 0.000 1.112 407 S HN 1.035 nan 8.310 nan 0.000 0.466 408 G N 0.585 108.719 108.800 -1.110 0.000 2.649 408 G HA2 0.687 4.649 3.960 0.002 0.000 0.290 408 G HA3 0.687 4.649 3.960 0.002 0.000 0.290 408 G C -0.966 173.602 174.900 -0.554 0.000 1.426 408 G CA -0.378 44.426 45.100 -0.493 0.000 0.794 408 G HN 1.373 nan 8.290 nan 0.000 0.483 409 S N -1.030 114.568 115.700 -0.169 0.000 2.651 409 S HA 0.911 5.383 4.470 0.002 0.000 0.291 409 S C -0.643 174.123 174.600 0.277 0.000 1.141 409 S CA -0.598 57.563 58.200 -0.064 0.000 1.027 409 S CB 1.432 64.586 63.200 -0.076 0.000 1.043 409 S HN 1.835 nan 8.310 nan 0.000 0.530 410 F N -1.720 118.304 119.950 0.122 0.000 2.744 410 F HA 0.778 5.306 4.527 0.002 0.000 0.311 410 F C -1.608 174.250 175.800 0.096 0.000 1.144 410 F CA -1.293 56.780 58.000 0.122 0.000 0.938 410 F CB 1.129 40.206 39.000 0.128 0.000 1.292 410 F HN 0.614 nan 8.300 nan 0.000 0.444 411 M N 2.043 121.672 119.600 0.048 0.000 2.520 411 M HA 0.265 4.746 4.480 0.002 0.000 0.280 411 M C -1.223 175.118 176.300 0.068 0.000 1.232 411 M CA -0.636 54.590 55.300 -0.125 0.000 0.892 411 M CB 2.364 34.881 32.600 -0.138 0.000 1.728 411 M HN 0.901 nan 8.290 nan 0.000 0.475 412 D N 0.970 121.402 120.400 0.053 0.000 2.312 412 D HA 0.862 5.504 4.640 0.002 0.000 0.290 412 D C -0.568 175.747 176.300 0.024 0.000 1.170 412 D CA 0.568 54.688 54.000 0.199 0.000 1.085 412 D CB 0.984 41.922 40.800 0.229 0.000 1.154 412 D HN 0.907 nan 8.370 nan 0.000 0.535 413 A N -1.403 121.551 122.820 0.223 0.000 2.482 413 A HA 0.210 4.532 4.320 0.002 0.000 0.643 413 A C -0.624 177.038 177.584 0.129 0.000 0.332 413 A CA -0.514 51.625 52.037 0.169 0.000 0.221 413 A CB -0.762 18.323 19.000 0.142 0.000 3.653 413 A HN 0.363 nan 8.150 nan 0.000 0.529 414 E N 0.006 120.264 120.200 0.096 0.000 2.385 414 E HA 0.631 4.982 4.350 0.002 0.000 0.254 414 E C 0.772 177.399 176.600 0.044 0.000 1.228 414 E CA 0.761 57.200 56.400 0.066 0.000 0.956 414 E CB 0.717 30.448 29.700 0.051 0.000 1.116 414 E HN 2.502 nan 8.360 nan 0.000 0.507 415 G N 0.416 109.229 108.800 0.022 0.000 2.603 415 G HA2 -0.172 3.790 3.960 0.002 0.000 0.686 415 G HA3 -0.172 3.790 3.960 0.002 0.000 0.686 415 G C -0.193 174.691 174.900 -0.026 0.000 1.286 415 G CA -0.249 44.850 45.100 -0.001 0.000 0.871 415 G HN 0.394 nan 8.290 nan 0.000 0.568 416 E N -0.972 119.200 120.200 -0.048 0.000 2.474 416 E HA 0.360 4.712 4.350 0.002 0.000 0.195 416 E C 1.017 177.534 176.600 -0.138 0.000 1.039 416 E CA 0.828 57.180 56.400 -0.080 0.000 0.881 416 E CB 0.119 29.784 29.700 -0.059 0.000 0.970 416 E HN 1.069 nan 8.360 nan 0.000 0.486 417 c N -1.718 116.802 118.600 -0.133 0.000 3.171 417 c HA 0.589 5.160 4.570 0.002 0.000 0.308 417 c C -0.955 173.077 174.090 -0.096 0.000 1.334 417 c CA -1.466 54.756 56.329 -0.179 0.000 1.473 417 c CB 0.269 42.716 42.510 -0.105 0.000 1.866 417 c HN -0.010 nan 8.230 nan 0.000 0.465 418 Y N 0.952 121.225 120.300 -0.046 0.000 2.327 418 Y HA 0.540 5.091 4.550 0.002 0.000 0.336 418 Y C 0.950 176.780 175.900 -0.116 0.000 1.035 418 Y CA -0.340 57.724 58.100 -0.061 0.000 1.165 418 Y CB 0.540 38.987 38.460 -0.021 0.000 1.181 418 Y HN 0.739 nan 8.280 nan 0.000 0.494 419 R N 2.877 123.392 120.500 0.025 0.000 2.210 419 R HA 0.585 4.926 4.340 0.002 0.000 0.338 419 R C -0.305 175.840 176.300 -0.258 0.000 1.062 419 R CA -0.490 55.529 56.100 -0.136 0.000 0.902 419 R CB 0.202 30.438 30.300 -0.108 0.000 1.050 419 R HN 0.827 nan 8.270 nan 0.000 0.461 420 A N 4.235 126.807 122.820 -0.413 0.000 2.511 420 A HA 0.248 4.570 4.320 0.002 0.000 0.242 420 A C -0.342 176.992 177.584 -0.417 0.000 1.069 420 A CA -0.231 51.407 52.037 -0.666 0.000 0.763 420 A CB 0.090 18.296 19.000 -1.324 0.000 1.001 420 A HN 0.883 nan 8.150 nan 0.000 0.498 421 c N 0.733 119.067 118.600 -0.442 0.000 3.044 421 c HA 0.950 5.521 4.570 0.002 0.000 0.315 421 c C -0.629 173.196 174.090 -0.442 0.000 1.320 421 c CA -0.483 55.481 56.329 -0.609 0.000 1.582 421 c CB 1.200 42.826 42.510 -1.472 0.000 2.039 421 c HN 1.059 nan 8.230 nan 0.000 0.466 422 F N -0.308 119.318 119.950 -0.539 0.000 2.741 422 F HA 0.752 5.281 4.527 0.002 0.000 0.311 422 F C -1.395 174.328 175.800 -0.128 0.000 1.149 422 F CA -1.219 56.464 58.000 -0.529 0.000 0.930 422 F CB 0.768 39.059 39.000 -1.181 0.000 1.312 422 F HN 0.733 nan 8.300 nan 0.000 0.450 423 Y N 0.002 120.310 120.300 0.014 0.000 2.570 423 Y HA 0.903 5.455 4.550 0.002 0.000 0.345 423 Y C -1.964 173.930 175.900 -0.009 0.000 1.014 423 Y CA -1.916 56.145 58.100 -0.067 0.000 1.063 423 Y CB 1.734 40.136 38.460 -0.097 0.000 1.272 423 Y HN 0.602 nan 8.280 nan 0.000 0.477 424 V N 2.051 121.963 119.914 -0.003 0.000 2.588 424 V HA 0.310 4.431 4.120 0.002 0.000 0.304 424 V C -0.617 175.552 176.094 0.126 0.000 1.042 424 V CA -1.008 61.231 62.300 -0.101 0.000 0.877 424 V CB 1.572 33.237 31.823 -0.263 0.000 0.996 424 V HN 0.896 nan 8.190 nan 0.000 0.425 425 E N 4.579 124.899 120.200 0.201 0.000 2.229 425 E HA 0.437 4.788 4.350 0.002 0.000 0.283 425 E C -1.257 175.433 176.600 0.149 0.000 1.030 425 E CA -0.555 55.962 56.400 0.195 0.000 0.836 425 E CB 1.041 30.882 29.700 0.236 0.000 1.068 425 E HN 0.654 nan 8.360 nan 0.000 0.401 426 L N 6.943 128.244 121.223 0.130 0.000 2.321 426 L HA 0.384 4.726 4.340 0.002 0.000 0.272 426 L C -0.075 176.880 176.870 0.142 0.000 1.050 426 L CA -0.574 54.361 54.840 0.159 0.000 0.893 426 L CB 0.340 42.494 42.059 0.159 0.000 1.272 426 L HN 0.514 nan 8.230 nan 0.000 0.435 427 I N 3.655 124.302 120.570 0.129 0.000 2.556 427 I HA 0.206 4.378 4.170 0.002 0.000 0.284 427 I C 0.293 176.429 176.117 0.031 0.000 1.114 427 I CA -0.036 61.296 61.300 0.053 0.000 1.418 427 I CB 0.287 38.275 38.000 -0.021 0.000 1.394 427 I HN 0.500 nan 8.210 nan 0.000 0.552 428 R N 4.152 124.680 120.500 0.047 0.000 2.807 428 R HA 0.773 5.114 4.340 0.002 0.000 0.276 428 R C 0.187 176.460 176.300 -0.046 0.000 0.979 428 R CA -0.422 55.702 56.100 0.038 0.000 0.928 428 R CB 1.483 31.912 30.300 0.215 0.000 1.191 428 R HN 0.904 nan 8.270 nan 0.000 0.471 429 G N 1.663 110.233 108.800 -0.383 0.000 2.484 429 G HA2 -0.250 3.711 3.960 0.002 0.000 0.225 429 G HA3 -0.250 3.711 3.960 0.002 0.000 0.225 429 G C -0.773 173.818 174.900 -0.516 0.000 1.250 429 G CA -0.627 44.044 45.100 -0.715 0.000 0.926 429 G HN 0.507 nan 8.290 nan 0.000 0.581 430 R N 1.673 121.903 120.500 -0.450 0.000 2.694 430 R HA 0.353 4.694 4.340 0.002 0.000 0.268 430 R C -1.087 175.035 176.300 -0.297 0.000 1.061 430 R CA -0.598 55.285 56.100 -0.363 0.000 1.133 430 R CB 0.830 30.943 30.300 -0.312 0.000 1.020 430 R HN 0.432 nan 8.270 nan 0.000 0.475 431 P HA -0.001 nan 4.420 nan 0.000 0.245 431 P C 0.071 177.171 177.300 -0.333 0.000 1.203 431 P CA 0.656 63.586 63.100 -0.283 0.000 0.792 431 P CB 0.498 32.075 31.700 -0.206 0.000 0.997 432 K N 0.850 120.970 120.400 -0.466 0.000 2.103 432 K HA 0.001 4.322 4.320 0.002 0.000 0.204 432 K C 0.806 177.158 176.600 -0.412 0.000 1.052 432 K CA 0.927 56.883 56.287 -0.552 0.000 0.945 432 K CB -0.185 31.573 32.500 -1.237 0.000 0.722 432 K HN 0.399 nan 8.250 nan 0.000 0.443 433 E N 2.069 121.997 120.200 -0.454 0.000 2.400 433 E HA 0.021 4.373 4.350 0.002 0.000 0.232 433 E C -0.595 175.748 176.600 -0.428 0.000 0.988 433 E CA -0.222 55.966 56.400 -0.353 0.000 0.823 433 E CB 0.548 30.041 29.700 -0.345 0.000 1.246 433 E HN 0.164 nan 8.360 nan 0.000 0.441 434 D N 1.220 121.395 120.400 -0.374 0.000 2.324 434 D HA -0.069 4.572 4.640 0.002 0.000 0.235 434 D C 0.911 176.903 176.300 -0.514 0.000 1.095 434 D CA 0.090 53.812 54.000 -0.463 0.000 0.871 434 D CB 0.190 40.751 40.800 -0.399 0.000 0.906 434 D HN 0.120 nan 8.370 nan 0.000 0.522 435 K N -0.050 120.106 120.400 -0.406 0.000 2.288 435 K HA 0.022 4.344 4.320 0.002 0.000 0.201 435 K C 0.848 177.199 176.600 -0.415 0.000 1.048 435 K CA 0.601 56.688 56.287 -0.333 0.000 0.956 435 K CB 0.317 32.703 32.500 -0.190 0.000 0.746 435 K HN 0.265 nan 8.250 nan 0.000 0.461 436 V N -3.334 116.228 119.914 -0.586 0.000 2.850 436 V HA 0.270 4.392 4.120 0.002 0.000 0.315 436 V C -0.088 175.536 176.094 -0.783 0.000 1.064 436 V CA -0.975 60.920 62.300 -0.675 0.000 0.979 436 V CB 1.160 32.240 31.823 -1.238 0.000 1.039 436 V HN 0.192 nan 8.190 nan 0.000 0.452 437 W N 1.211 122.306 121.300 -0.341 0.000 3.278 437 W HA 0.355 5.016 4.660 0.002 0.000 0.308 437 W C 0.710 177.173 176.519 -0.093 0.000 1.253 437 W CA -0.510 56.735 57.345 -0.167 0.000 1.759 437 W CB 0.295 29.736 29.460 -0.032 0.000 1.093 437 W HN 0.792 nan 8.180 nan 0.000 0.648 438 W N -0.480 120.849 121.300 0.048 0.000 2.703 438 W HA 0.785 5.446 4.660 0.003 0.000 0.359 438 W C -0.772 175.683 176.519 -0.106 0.000 1.168 438 W CA -1.001 56.335 57.345 -0.015 0.000 1.177 438 W CB 0.273 29.716 29.460 -0.028 0.000 1.434 438 W HN -0.534 nan 8.180 nan 0.000 0.618 439 T N 1.354 116.147 114.554 0.398 0.000 2.928 439 T HA 0.416 4.768 4.350 0.002 0.000 0.296 439 T C -0.897 173.966 174.700 0.272 0.000 1.000 439 T CA -0.191 62.056 62.100 0.246 0.000 0.989 439 T CB 2.141 71.023 68.868 0.024 0.000 1.005 439 T HN 0.525 nan 8.240 nan 0.000 0.442 440 S N 2.042 117.900 115.700 0.263 0.000 3.070 440 S HA 0.808 5.279 4.470 0.002 0.000 0.320 440 S C -1.785 172.845 174.600 0.051 0.000 1.215 440 S CA -0.695 57.540 58.200 0.059 0.000 0.956 440 S CB 1.248 64.358 63.200 -0.150 0.000 1.337 440 S HN 0.963 nan 8.310 nan 0.000 0.639 441 N N -0.373 118.330 118.700 0.006 0.000 3.227 441 N HA 0.365 5.106 4.740 0.002 0.000 0.241 441 N C -1.577 173.952 175.510 0.032 0.000 1.480 441 N CA -0.288 52.785 53.050 0.038 0.000 0.886 441 N CB 1.066 39.575 38.487 0.037 0.000 1.406 441 N HN 0.726 nan 8.380 nan 0.000 0.514 442 S N -0.435 115.305 115.700 0.066 0.000 2.704 442 S HA 0.808 5.280 4.470 0.002 0.000 0.296 442 S C -0.691 173.947 174.600 0.064 0.000 1.138 442 S CA -0.774 57.473 58.200 0.079 0.000 0.875 442 S CB 1.396 64.656 63.200 0.100 0.000 1.151 442 S HN 0.544 nan 8.310 nan 0.000 0.500 443 I N 0.852 121.447 120.570 0.042 0.000 2.569 443 I HA 0.679 4.851 4.170 0.002 0.000 0.296 443 I C -1.069 175.030 176.117 -0.031 0.000 1.028 443 I CA -1.115 60.138 61.300 -0.079 0.000 1.082 443 I CB 2.073 39.779 38.000 -0.489 0.000 1.264 443 I HN 0.533 nan 8.210 nan 0.000 0.429 444 V N 4.623 124.517 119.914 -0.035 0.000 2.735 444 V HA 0.744 4.866 4.120 0.002 0.000 0.310 444 V C -0.919 175.107 176.094 -0.112 0.000 1.061 444 V CA -0.035 62.231 62.300 -0.058 0.000 0.913 444 V CB 2.222 34.032 31.823 -0.022 0.000 1.005 444 V HN 0.796 nan 8.190 nan 0.000 0.428 445 S N 7.349 122.963 115.700 -0.143 0.000 2.540 445 S HA 0.847 5.319 4.470 0.002 0.000 0.275 445 S C -1.056 173.376 174.600 -0.280 0.000 1.123 445 S CA -0.760 57.358 58.200 -0.137 0.000 0.907 445 S CB 1.559 64.915 63.200 0.259 0.000 1.081 445 S HN 0.747 nan 8.310 nan 0.000 0.476 446 M N 2.483 121.683 119.600 -0.666 0.000 2.658 446 M HA 0.598 5.079 4.480 0.002 0.000 0.295 446 M C -1.131 174.820 176.300 -0.582 0.000 1.248 446 M CA -0.596 54.339 55.300 -0.608 0.000 0.843 446 M CB 1.425 33.623 32.600 -0.669 0.000 1.749 446 M HN 0.650 nan 8.290 nan 0.000 0.464 447 c N 0.352 118.635 118.600 -0.529 0.000 3.080 447 c HA 0.697 5.269 4.570 0.002 0.000 0.307 447 c C 0.470 174.360 174.090 -0.333 0.000 1.311 447 c CA -0.726 55.344 56.329 -0.432 0.000 1.533 447 c CB 2.209 44.389 42.510 -0.551 0.000 1.970 447 c HN 1.002 nan 8.230 nan 0.000 0.467 448 S N 1.076 116.517 115.700 -0.432 0.000 2.592 448 S HA 0.587 5.058 4.470 0.002 0.000 0.271 448 S C -0.332 174.044 174.600 -0.372 0.000 1.326 448 S CA -0.204 57.510 58.200 -0.810 0.000 1.024 448 S CB 1.198 63.706 63.200 -1.153 0.000 0.921 448 S HN 0.954 nan 8.310 nan 0.000 0.527 449 S N 0.223 115.679 115.700 -0.407 0.000 2.542 449 S HA 0.529 5.000 4.470 0.002 0.000 0.293 449 S C 0.890 175.295 174.600 -0.325 0.000 1.089 449 S CA -0.163 57.913 58.200 -0.206 0.000 0.961 449 S CB 1.345 64.498 63.200 -0.079 0.000 1.062 449 S HN 0.992 nan 8.310 nan 0.000 0.483 450 T N 0.258 114.675 114.554 -0.228 0.000 3.113 450 T HA 0.220 4.572 4.350 0.002 0.000 0.256 450 T C 0.439 174.998 174.700 -0.236 0.000 1.131 450 T CA 0.144 62.104 62.100 -0.233 0.000 1.074 450 T CB -0.149 68.639 68.868 -0.134 0.000 0.944 450 T HN 0.507 nan 8.240 nan 0.000 0.516 451 E N 0.938 121.032 120.200 -0.177 0.000 2.351 451 E HA 0.368 4.719 4.350 0.002 0.000 0.255 451 E C -1.028 175.456 176.600 -0.194 0.000 1.188 451 E CA -0.754 55.604 56.400 -0.070 0.000 0.940 451 E CB 0.488 30.189 29.700 0.002 0.000 1.094 451 E HN 0.391 nan 8.360 nan 0.000 0.474 452 F N 1.198 121.164 119.950 0.027 0.000 2.319 452 F HA 0.258 4.787 4.527 0.003 0.000 0.356 452 F C 0.172 176.012 175.800 0.067 0.000 1.100 452 F CA -0.398 57.635 58.000 0.055 0.000 1.220 452 F CB 0.241 39.279 39.000 0.063 0.000 1.506 452 F HN -0.018 nan 8.300 nan 0.000 0.512 453 L N 1.840 123.159 121.223 0.160 0.000 2.417 453 L HA 0.426 4.767 4.340 0.002 0.000 0.268 453 L C 1.196 178.177 176.870 0.186 0.000 1.158 453 L CA -0.611 54.324 54.840 0.158 0.000 0.819 453 L CB 0.440 42.585 42.059 0.144 0.000 1.112 453 L HN 0.541 nan 8.230 nan 0.000 0.458 454 G N 1.493 110.385 108.800 0.153 0.000 2.614 454 G HA2 0.292 4.254 3.960 0.002 0.000 0.239 454 G HA3 0.292 4.254 3.960 0.002 0.000 0.239 454 G C -0.485 174.531 174.900 0.193 0.000 1.240 454 G CA -0.419 44.766 45.100 0.142 0.000 0.842 454 G HN 0.736 nan 8.290 nan 0.000 0.584 455 Q N -0.740 119.184 119.800 0.206 0.000 2.297 455 Q HA 0.665 5.007 4.340 0.002 0.000 0.268 455 Q C -1.372 174.801 176.000 0.288 0.000 1.045 455 Q CA -1.085 54.891 55.803 0.288 0.000 0.861 455 Q CB 2.390 31.304 28.738 0.294 0.000 1.344 455 Q HN 0.522 nan 8.270 nan 0.000 0.452 456 W N 1.512 122.871 121.300 0.099 0.000 3.040 456 W HA 0.357 5.019 4.660 0.002 0.000 0.344 456 W C -1.725 174.686 176.519 -0.180 0.000 1.201 456 W CA -0.963 56.303 57.345 -0.132 0.000 1.119 456 W CB 1.728 30.961 29.460 -0.379 0.000 1.478 456 W HN 0.889 nan 8.180 nan 0.000 0.586 457 D N 0.398 120.634 120.400 -0.274 0.000 2.269 457 D HA 0.345 4.986 4.640 0.002 0.000 0.244 457 D C -1.325 174.548 176.300 -0.711 0.000 0.992 457 D CA -0.409 53.435 54.000 -0.260 0.000 0.894 457 D CB 1.595 42.321 40.800 -0.124 0.000 1.248 457 D HN 0.351 nan 8.370 nan 0.000 0.468 458 W N 1.652 122.895 121.300 -0.095 0.000 2.483 458 W HA 0.299 4.961 4.660 0.003 0.000 0.291 458 W C -2.275 174.207 176.519 -0.062 0.000 0.997 458 W CA -1.575 55.696 57.345 -0.123 0.000 1.591 458 W CB 1.282 30.729 29.460 -0.023 0.000 1.434 458 W HN 0.160 nan 8.180 nan 0.000 0.420 459 P HA 0.053 nan 4.420 nan 0.000 0.276 459 P C 0.611 177.976 177.300 0.108 0.000 1.261 459 P CA -0.007 63.131 63.100 0.062 0.000 0.800 459 P CB 1.608 33.297 31.700 -0.018 0.000 1.066 460 D N 0.337 120.812 120.400 0.125 0.000 2.117 460 D HA -0.104 4.537 4.640 0.002 0.000 0.197 460 D C 1.431 177.805 176.300 0.123 0.000 0.987 460 D CA 2.407 56.490 54.000 0.139 0.000 0.829 460 D CB -0.600 40.297 40.800 0.160 0.000 0.961 460 D HN 0.652 nan 8.370 nan 0.000 0.460 461 G N -0.742 108.118 108.800 0.100 0.000 2.195 461 G HA2 -0.188 3.774 3.960 0.002 0.000 0.246 461 G HA3 -0.188 3.774 3.960 0.002 0.000 0.246 461 G C 0.447 175.416 174.900 0.115 0.000 0.984 461 G CA 0.455 45.606 45.100 0.084 0.000 0.633 461 G HN 0.781 nan 8.290 nan 0.000 0.525 462 A N 0.067 122.984 122.820 0.161 0.000 2.304 462 A HA 0.685 5.007 4.320 0.002 0.000 0.271 462 A C 0.420 178.100 177.584 0.160 0.000 1.091 462 A CA 0.072 52.244 52.037 0.224 0.000 0.812 462 A CB 0.507 19.709 19.000 0.337 0.000 1.056 462 A HN 0.273 nan 8.150 nan 0.000 0.489 463 K N 2.239 122.706 120.400 0.111 0.000 2.347 463 K HA 0.259 4.581 4.320 0.002 0.000 0.262 463 K C 0.481 177.138 176.600 0.095 0.000 1.052 463 K CA -0.620 55.602 56.287 -0.109 0.000 0.946 463 K CB 0.865 32.936 32.500 -0.716 0.000 1.220 463 K HN 0.621 nan 8.250 nan 0.000 0.450 464 I N 2.850 123.516 120.570 0.160 0.000 2.236 464 I HA -0.329 3.842 4.170 0.002 0.000 0.249 464 I C 2.154 178.432 176.117 0.269 0.000 1.102 464 I CA 1.712 63.160 61.300 0.246 0.000 1.365 464 I CB -0.416 37.612 38.000 0.046 0.000 1.051 464 I HN 0.677 nan 8.210 nan 0.000 0.420 465 E N 0.299 120.554 120.200 0.090 0.000 2.219 465 E HA -0.267 4.084 4.350 0.002 0.000 0.198 465 E C 2.062 178.791 176.600 0.214 0.000 0.998 465 E CA 1.399 57.853 56.400 0.090 0.000 0.818 465 E CB -0.972 28.726 29.700 -0.003 0.000 0.741 465 E HN 0.443 nan 8.360 nan 0.000 0.477 466 Y N -0.029 120.347 120.300 0.126 0.000 2.352 466 Y HA -0.041 4.510 4.550 0.002 0.000 0.292 466 Y C 1.890 177.743 175.900 -0.078 0.000 1.136 466 Y CA 0.160 58.248 58.100 -0.020 0.000 1.227 466 Y CB -0.719 37.662 38.460 -0.131 0.000 0.991 466 Y HN -0.001 nan 8.280 nan 0.000 0.545 467 F N -0.811 119.312 119.950 0.287 0.000 2.797 467 F HA 0.078 4.607 4.527 0.002 0.000 0.302 467 F C 1.022 176.942 175.800 0.200 0.000 1.130 467 F CA 0.012 58.175 58.000 0.271 0.000 1.387 467 F CB -0.200 39.044 39.000 0.406 0.000 1.107 467 F HN -0.186 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.395 121.223 0.286 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.952 54.840 0.186 0.000 0.813 468 L CB 0.000 42.134 42.059 0.125 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502