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 2isk_1_D DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.874 176.870 0.006 0.000 1.165 9 L CA 0.000 54.841 54.840 0.002 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 T N 2.576 117.136 114.554 0.010 0.000 2.940 10 T HA 0.853 5.203 4.350 -0.000 0.000 0.288 10 T C -0.007 174.703 174.700 0.017 0.000 1.045 10 T CA 0.233 62.341 62.100 0.013 0.000 1.018 10 T CB 1.581 70.458 68.868 0.015 0.000 1.151 10 T HN 0.779 nan 8.240 nan 0.000 0.529 11 A N 1.287 124.118 122.820 0.018 0.000 2.498 11 A HA 0.656 4.975 4.320 -0.000 0.000 0.239 11 A C 0.388 177.990 177.584 0.031 0.000 1.068 11 A CA 0.181 52.231 52.037 0.022 0.000 0.766 11 A CB -0.694 18.318 19.000 0.019 0.000 1.003 11 A HN 1.399 nan 8.150 nan 0.000 0.497 12 A N 1.110 123.952 122.820 0.037 0.000 2.594 12 A HA 0.956 5.276 4.320 -0.000 0.000 0.291 12 A C -0.001 177.617 177.584 0.057 0.000 1.105 12 A CA 0.022 52.092 52.037 0.055 0.000 0.694 12 A CB 1.435 20.467 19.000 0.053 0.000 1.291 12 A HN 2.374 nan 8.150 nan 0.000 0.410 13 G N -1.188 107.663 108.800 0.084 0.000 2.561 13 G HA2 0.729 4.689 3.960 -0.000 0.000 0.310 13 G HA3 0.729 4.689 3.960 -0.000 0.000 0.310 13 G C -0.318 174.652 174.900 0.116 0.000 1.292 13 G CA 0.217 45.363 45.100 0.078 0.000 0.811 13 G HN 1.906 nan 8.290 nan 0.000 0.482 14 A N -0.621 122.259 122.820 0.101 0.000 2.425 14 A HA 0.615 4.935 4.320 -0.000 0.000 0.242 14 A C -0.189 177.561 177.584 0.278 0.000 1.077 14 A CA -0.115 51.994 52.037 0.121 0.000 0.781 14 A CB -0.050 19.000 19.000 0.082 0.000 1.020 14 A HN 0.503 nan 8.150 nan 0.000 0.494 15 F N 0.784 120.745 119.950 0.018 0.000 2.435 15 F HA 0.288 4.815 4.527 -0.000 0.000 0.316 15 F C 1.717 177.531 175.800 0.024 0.000 1.220 15 F CA -0.419 57.591 58.000 0.016 0.000 1.241 15 F CB 0.474 39.480 39.000 0.011 0.000 1.234 15 F HN 0.722 nan 8.300 nan 0.000 0.569 16 S N -0.299 115.496 115.700 0.159 0.000 2.608 16 S HA 0.062 4.532 4.470 -0.000 0.000 0.261 16 S C 1.376 176.045 174.600 0.115 0.000 1.314 16 S CA -0.016 58.239 58.200 0.093 0.000 0.992 16 S CB 0.886 64.103 63.200 0.029 0.000 0.935 16 S HN 0.633 nan 8.310 nan 0.000 0.564 17 S N 0.545 116.293 115.700 0.081 0.000 2.359 17 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 17 S C 1.461 176.113 174.600 0.088 0.000 1.039 17 S CA 1.897 60.145 58.200 0.079 0.000 1.042 17 S CB -1.042 62.188 63.200 0.050 0.000 0.915 17 S HN 0.782 nan 8.310 nan 0.000 0.439 18 D N 0.492 120.932 120.400 0.066 0.000 2.144 18 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 18 D C 2.041 178.391 176.300 0.083 0.000 0.978 18 D CA 0.985 55.022 54.000 0.062 0.000 0.833 18 D CB -0.304 40.517 40.800 0.035 0.000 0.961 18 D HN 0.625 nan 8.370 nan 0.000 0.470 19 E N 0.667 120.917 120.200 0.084 0.000 2.077 19 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 19 E C 2.241 178.980 176.600 0.231 0.000 0.989 19 E CA 0.700 57.165 56.400 0.109 0.000 0.800 19 E CB 0.037 29.747 29.700 0.016 0.000 0.746 19 E HN 0.108 nan 8.360 nan 0.000 0.452 20 R N 0.402 121.056 120.500 0.256 0.000 2.081 20 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 20 R C 2.332 178.807 176.300 0.291 0.000 1.131 20 R CA 1.281 57.539 56.100 0.263 0.000 0.960 20 R CB -0.298 30.164 30.300 0.270 0.000 0.856 20 R HN 0.140 nan 8.270 nan 0.000 0.436 21 A N 0.775 123.729 122.820 0.223 0.000 1.883 21 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 21 A C 2.334 180.021 177.584 0.172 0.000 1.186 21 A CA 1.945 54.098 52.037 0.193 0.000 0.624 21 A CB -0.960 18.106 19.000 0.110 0.000 0.822 21 A HN 0.454 nan 8.150 nan 0.000 0.444 22 A N -0.611 122.285 122.820 0.128 0.000 1.883 22 A HA -0.053 4.266 4.320 -0.000 0.000 0.217 22 A C 2.254 179.889 177.584 0.084 0.000 1.186 22 A CA 1.988 54.083 52.037 0.095 0.000 0.624 22 A CB -1.141 17.905 19.000 0.077 0.000 0.822 22 A HN 0.471 nan 8.150 nan 0.000 0.444 23 V N -1.500 118.456 119.914 0.071 0.000 2.287 23 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 23 V C 2.381 178.426 176.094 -0.081 0.000 1.053 23 V CA 2.221 64.502 62.300 -0.031 0.000 1.027 23 V CB -1.103 30.641 31.823 -0.131 0.000 0.646 23 V HN 0.684 nan 8.190 nan 0.000 0.447 24 Y N -0.208 120.107 120.300 0.025 0.000 2.293 24 Y HA -0.171 4.378 4.550 -0.000 0.000 0.291 24 Y C 2.759 178.663 175.900 0.006 0.000 1.137 24 Y CA 1.775 59.879 58.100 0.006 0.000 1.202 24 Y CB -0.211 38.250 38.460 0.003 0.000 0.990 24 Y HN 0.065 nan 8.280 nan 0.000 0.537 25 R N 0.403 121.000 120.500 0.162 0.000 2.073 25 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 25 R C 2.377 178.717 176.300 0.067 0.000 1.134 25 R CA 1.257 57.416 56.100 0.099 0.000 0.952 25 R CB -0.438 29.910 30.300 0.081 0.000 0.850 25 R HN 0.326 nan 8.270 nan 0.000 0.433 26 A N 1.129 123.981 122.820 0.053 0.000 1.883 26 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 26 A C 2.172 179.763 177.584 0.013 0.000 1.186 26 A CA 1.511 53.569 52.037 0.035 0.000 0.624 26 A CB -0.547 18.470 19.000 0.029 0.000 0.822 26 A HN 0.358 nan 8.150 nan 0.000 0.444 27 I N -0.616 119.955 120.570 0.002 0.000 2.226 27 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 27 I C 2.344 178.455 176.117 -0.009 0.000 1.100 27 I CA 1.714 63.001 61.300 -0.021 0.000 1.374 27 I CB -0.357 37.633 38.000 -0.016 0.000 1.057 27 I HN 0.414 nan 8.210 nan 0.000 0.413 28 E N -0.369 119.853 120.200 0.037 0.000 2.427 28 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 28 E C 1.626 178.236 176.600 0.017 0.000 1.028 28 E CA 1.373 57.791 56.400 0.029 0.000 0.864 28 E CB 0.131 29.864 29.700 0.055 0.000 0.813 28 E HN 0.568 nan 8.360 nan 0.000 0.514 29 T N -1.480 113.086 114.554 0.021 0.000 3.003 29 T HA 0.110 4.460 4.350 -0.000 0.000 0.261 29 T C 0.604 175.322 174.700 0.030 0.000 1.003 29 T CA -0.667 61.450 62.100 0.028 0.000 0.917 29 T CB 0.019 68.911 68.868 0.040 0.000 1.084 29 T HN -0.042 nan 8.240 nan 0.000 0.522 30 R N 1.590 122.093 120.500 0.005 0.000 2.543 30 R HA 0.618 4.957 4.340 -0.000 0.000 0.277 30 R C -0.086 176.210 176.300 -0.008 0.000 1.074 30 R CA -0.448 55.662 56.100 0.017 0.000 1.076 30 R CB 0.403 30.687 30.300 -0.027 0.000 0.993 30 R HN 0.046 nan 8.270 nan 0.000 0.459 31 R N 1.093 121.652 120.500 0.098 0.000 2.912 31 R HA 0.239 4.579 4.340 -0.000 0.000 0.262 31 R C -1.136 175.351 176.300 0.312 0.000 1.057 31 R CA -1.152 55.019 56.100 0.118 0.000 0.981 31 R CB 1.632 32.005 30.300 0.120 0.000 1.201 31 R HN 0.844 nan 8.270 nan 0.000 0.484 32 D N 0.687 121.257 120.400 0.283 0.000 2.347 32 D HA 0.238 4.878 4.640 -0.000 0.000 0.235 32 D C -0.729 175.691 176.300 0.199 0.000 1.149 32 D CA -0.299 53.965 54.000 0.440 0.000 0.850 32 D CB 0.957 41.991 40.800 0.389 0.000 1.061 32 D HN 0.053 nan 8.370 nan 0.000 0.487 33 V N 5.156 125.158 119.914 0.148 0.000 2.465 33 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 33 V C 0.983 176.971 176.094 -0.176 0.000 1.045 33 V CA -0.269 61.949 62.300 -0.138 0.000 0.938 33 V CB 1.460 33.014 31.823 -0.448 0.000 0.986 33 V HN 0.603 nan 8.190 nan 0.000 0.467 34 R N 1.831 122.208 120.500 -0.205 0.000 2.302 34 R HA 0.204 4.544 4.340 -0.000 0.000 0.187 34 R C 0.898 177.166 176.300 -0.052 0.000 0.904 34 R CA 0.162 56.252 56.100 -0.017 0.000 1.105 34 R CB 0.069 30.369 30.300 -0.001 0.000 1.239 34 R HN 0.704 nan 8.270 nan 0.000 0.620 35 D N -0.315 120.010 120.400 -0.125 0.000 2.469 35 D HA 0.082 4.721 4.640 -0.000 0.000 0.215 35 D C 0.032 176.277 176.300 -0.091 0.000 1.154 35 D CA 0.234 54.207 54.000 -0.046 0.000 0.832 35 D CB 0.565 41.376 40.800 0.018 0.000 1.008 35 D HN -0.014 nan 8.370 nan 0.000 0.506 36 E N -0.728 119.314 120.200 -0.262 0.000 2.501 36 E HA 0.186 4.536 4.350 -0.000 0.000 0.200 36 E C -0.462 176.061 176.600 -0.129 0.000 1.016 36 E CA -0.245 56.055 56.400 -0.167 0.000 0.921 36 E CB -0.042 29.575 29.700 -0.139 0.000 1.034 36 E HN 0.179 nan 8.360 nan 0.000 0.468 37 F N 1.155 121.136 119.950 0.052 0.000 2.538 37 F HA 0.108 4.635 4.527 -0.000 0.000 0.371 37 F C 0.805 176.637 175.800 0.054 0.000 1.087 37 F CA -0.148 57.882 58.000 0.049 0.000 1.250 37 F CB 0.100 39.118 39.000 0.029 0.000 1.110 37 F HN -0.103 nan 8.300 nan 0.000 0.570 38 L N 6.007 127.395 121.223 0.274 0.000 2.399 38 L HA 0.307 4.647 4.340 -0.000 0.000 0.265 38 L C -1.104 175.868 176.870 0.170 0.000 1.089 38 L CA -1.720 53.232 54.840 0.188 0.000 0.802 38 L CB 1.106 43.272 42.059 0.180 0.000 1.180 38 L HN 0.404 nan 8.230 nan 0.000 0.454 39 P HA -0.032 nan 4.420 nan 0.000 0.236 39 P C -0.080 177.276 177.300 0.094 0.000 1.177 39 P CA 0.331 63.480 63.100 0.082 0.000 0.773 39 P CB 0.271 32.002 31.700 0.050 0.000 0.878 40 E N 2.814 123.091 120.200 0.129 0.000 2.529 40 E HA 0.035 4.385 4.350 -0.000 0.000 0.259 40 E C -1.850 174.875 176.600 0.208 0.000 0.966 40 E CA -0.961 55.527 56.400 0.146 0.000 0.937 40 E CB -0.308 29.466 29.700 0.123 0.000 0.923 40 E HN 0.353 nan 8.360 nan 0.000 0.468 41 P HA 0.084 nan 4.420 nan 0.000 0.278 41 P C -1.003 176.403 177.300 0.176 0.000 1.238 41 P CA -0.495 62.671 63.100 0.109 0.000 0.794 41 P CB 0.728 32.462 31.700 0.058 0.000 0.955 42 L N 2.219 123.477 121.223 0.059 0.000 2.276 42 L HA 0.215 4.554 4.340 -0.000 0.000 0.286 42 L C 1.247 178.130 176.870 0.020 0.000 1.061 42 L CA 0.204 55.050 54.840 0.010 0.000 0.807 42 L CB 0.431 42.381 42.059 -0.182 0.000 1.177 42 L HN 0.453 nan 8.230 nan 0.000 0.429 43 S N 1.187 116.925 115.700 0.065 0.000 2.584 43 S HA 0.073 4.543 4.470 -0.000 0.000 0.270 43 S C 1.102 175.695 174.600 -0.011 0.000 1.346 43 S CA -0.243 57.977 58.200 0.032 0.000 1.018 43 S CB 0.816 64.046 63.200 0.051 0.000 0.899 43 S HN 0.656 nan 8.310 nan 0.000 0.542 44 E N 1.209 121.399 120.200 -0.017 0.000 2.085 44 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 44 E C 1.532 178.110 176.600 -0.037 0.000 0.994 44 E CA 1.917 58.297 56.400 -0.034 0.000 0.801 44 E CB -0.393 29.292 29.700 -0.026 0.000 0.743 44 E HN 0.789 nan 8.360 nan 0.000 0.453 45 E N 0.087 120.275 120.200 -0.020 0.000 2.058 45 E HA -0.154 4.195 4.350 -0.000 0.000 0.194 45 E C 1.928 178.512 176.600 -0.026 0.000 0.997 45 E CA 1.169 57.559 56.400 -0.017 0.000 0.801 45 E CB -0.521 29.178 29.700 -0.001 0.000 0.746 45 E HN 0.311 nan 8.360 nan 0.000 0.450 46 L N 0.602 121.814 121.223 -0.019 0.000 2.017 46 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 46 L C 1.967 178.786 176.870 -0.085 0.000 1.073 46 L CA 1.596 56.416 54.840 -0.033 0.000 0.745 46 L CB -0.422 41.629 42.059 -0.014 0.000 0.894 46 L HN 0.151 nan 8.230 nan 0.000 0.432 47 I N -0.224 120.284 120.570 -0.103 0.000 2.286 47 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 47 I C 2.590 178.614 176.117 -0.155 0.000 1.115 47 I CA 1.121 62.333 61.300 -0.147 0.000 1.392 47 I CB -0.758 37.155 38.000 -0.144 0.000 1.065 47 I HN 0.384 nan 8.210 nan 0.000 0.418 48 A N 1.000 123.752 122.820 -0.113 0.000 1.933 48 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 48 A C 2.423 179.945 177.584 -0.104 0.000 1.175 48 A CA 1.388 53.360 52.037 -0.107 0.000 0.628 48 A CB -0.513 18.447 19.000 -0.067 0.000 0.814 48 A HN 0.326 nan 8.150 nan 0.000 0.444 49 R N -0.541 119.909 120.500 -0.083 0.000 2.075 49 R HA -0.029 4.310 4.340 -0.000 0.000 0.232 49 R C 2.078 178.320 176.300 -0.096 0.000 1.126 49 R CA 1.418 57.478 56.100 -0.067 0.000 0.963 49 R CB -0.555 29.720 30.300 -0.041 0.000 0.858 49 R HN 0.522 nan 8.270 nan 0.000 0.435 50 L N 0.666 121.809 121.223 -0.133 0.000 2.017 50 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 50 L C 2.451 179.169 176.870 -0.253 0.000 1.073 50 L CA 1.223 55.962 54.840 -0.169 0.000 0.745 50 L CB -0.518 41.426 42.059 -0.191 0.000 0.894 50 L HN 0.185 nan 8.230 nan 0.000 0.432 51 L N -0.344 120.680 121.223 -0.332 0.000 2.093 51 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 51 L C 2.701 179.387 176.870 -0.306 0.000 1.085 51 L CA 1.185 55.711 54.840 -0.523 0.000 0.755 51 L CB -1.127 40.593 42.059 -0.565 0.000 0.904 51 L HN 0.315 nan 8.230 nan 0.000 0.435 52 G N -0.186 108.520 108.800 -0.157 0.000 2.418 52 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 52 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 52 G C 1.791 176.688 174.900 -0.004 0.000 1.158 52 G CA 0.828 45.909 45.100 -0.032 0.000 0.771 52 G HN 0.457 nan 8.290 nan 0.000 0.545 53 A N 1.226 124.012 122.820 -0.057 0.000 1.902 53 A HA 0.264 4.584 4.320 -0.000 0.000 0.217 53 A C 2.833 180.372 177.584 -0.074 0.000 1.181 53 A CA 2.273 54.284 52.037 -0.043 0.000 0.623 53 A CB -0.843 18.128 19.000 -0.048 0.000 0.818 53 A HN 0.809 nan 8.150 nan 0.000 0.443 54 A N -1.176 121.551 122.820 -0.156 0.000 1.940 54 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 54 A C 2.027 179.432 177.584 -0.297 0.000 1.176 54 A CA 2.111 54.003 52.037 -0.242 0.000 0.631 54 A CB -0.841 17.965 19.000 -0.322 0.000 0.814 54 A HN 0.697 nan 8.150 nan 0.000 0.446 55 H N -0.395 118.557 119.070 -0.197 0.000 2.546 55 H HA 0.059 4.615 4.556 -0.000 0.000 0.277 55 H C 1.587 177.031 175.328 0.193 0.000 1.004 55 H CA 1.224 57.320 56.048 0.081 0.000 1.231 55 H CB 0.089 29.984 29.762 0.222 0.000 1.382 55 H HN 0.394 nan 8.280 nan 0.000 0.580 56 Q N -0.160 119.675 119.800 0.058 0.000 2.403 56 Q HA 0.246 4.585 4.340 -0.000 0.000 0.203 56 Q C 0.627 176.670 176.000 0.072 0.000 0.932 56 Q CA 0.425 56.267 55.803 0.064 0.000 0.945 56 Q CB 0.262 29.032 28.738 0.053 0.000 1.045 56 Q HN 0.448 nan 8.270 nan 0.000 0.511 57 A N 3.164 125.988 122.820 0.007 0.000 2.346 57 A HA 0.372 4.692 4.320 -0.000 0.000 0.252 57 A C -1.931 175.810 177.584 0.262 0.000 1.089 57 A CA -0.881 51.181 52.037 0.043 0.000 0.797 57 A CB -0.300 18.616 19.000 -0.140 0.000 1.047 57 A HN -0.009 nan 8.150 nan 0.000 0.494 58 P HA 0.397 nan 4.420 nan 0.000 0.276 58 P C -0.730 176.824 177.300 0.422 0.000 1.261 58 P CA -0.143 63.133 63.100 0.293 0.000 0.800 58 P CB 1.213 33.022 31.700 0.182 0.000 1.066 59 S N -1.285 114.624 115.700 0.349 0.000 2.563 59 S HA 0.160 4.630 4.470 -0.000 0.000 0.279 59 S C -0.641 174.068 174.600 0.181 0.000 1.155 59 S CA -0.937 57.425 58.200 0.270 0.000 0.928 59 S CB 0.709 63.967 63.200 0.096 0.000 1.107 59 S HN 0.349 nan 8.310 nan 0.000 0.462 60 V N 3.856 123.852 119.914 0.136 0.000 2.625 60 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 60 V C 1.621 177.765 176.094 0.084 0.000 1.055 60 V CA 2.283 64.644 62.300 0.102 0.000 1.209 60 V CB -0.145 31.724 31.823 0.076 0.000 0.877 60 V HN 2.451 nan 8.190 nan 0.000 0.489 61 G N 6.105 114.963 108.800 0.098 0.000 2.233 61 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.270 61 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.270 61 G C 0.446 175.451 174.900 0.175 0.000 1.011 61 G CA 0.526 45.687 45.100 0.101 0.000 0.762 61 G HN 2.053 nan 8.290 nan 0.000 0.511 62 F N -2.130 117.806 119.950 -0.022 0.000 3.100 62 F HA -0.279 4.248 4.527 -0.001 0.000 0.283 62 F C 1.606 177.344 175.800 -0.103 0.000 0.900 62 F CA 1.462 59.435 58.000 -0.045 0.000 1.010 62 F CB -1.442 37.543 39.000 -0.026 0.000 1.029 62 F HN 0.467 nan 8.300 nan 0.000 0.637 63 M N 0.375 119.912 119.600 -0.105 0.000 2.159 63 M HA -0.189 4.290 4.480 -0.000 0.000 0.263 63 M C 1.164 177.189 176.300 -0.457 0.000 1.063 63 M CA 2.511 57.674 55.300 -0.228 0.000 1.110 63 M CB -0.170 32.340 32.600 -0.150 0.000 1.374 63 M HN 0.437 nan 8.290 nan 0.000 0.411 64 Q N -0.328 119.066 119.800 -0.677 0.000 2.443 64 Q HA -0.179 4.161 4.340 -0.000 0.000 0.337 64 Q C -1.807 173.528 176.000 -1.108 0.000 1.401 64 Q CA 0.242 55.294 55.803 -1.252 0.000 0.943 64 Q CB -1.380 26.816 28.738 -0.903 0.000 1.177 64 Q HN 0.487 nan 8.270 nan 0.000 0.394 65 P HA -0.145 nan 4.420 nan 0.000 0.234 65 P C -0.011 177.098 177.300 -0.319 0.000 1.167 65 P CA 0.925 63.775 63.100 -0.417 0.000 0.763 65 P CB -0.118 31.459 31.700 -0.205 0.000 0.835 66 W N 0.994 122.212 121.300 -0.138 0.000 2.184 66 W HA 0.543 5.203 4.660 -0.001 0.000 0.338 66 W C -0.110 176.133 176.519 -0.460 0.000 1.257 66 W CA -0.675 56.474 57.345 -0.327 0.000 1.243 66 W CB -0.342 28.876 29.460 -0.403 0.000 1.122 66 W HN -0.255 nan 8.180 nan 0.000 0.585 67 N N 0.583 119.042 118.700 -0.402 0.000 2.416 67 N HA 0.520 5.259 4.740 -0.000 0.000 0.276 67 N C -2.098 172.972 175.510 -0.733 0.000 1.261 67 N CA -0.746 52.059 53.050 -0.408 0.000 0.790 67 N CB 2.198 40.574 38.487 -0.186 0.000 1.554 67 N HN 0.365 nan 8.380 nan 0.000 0.481 68 F N 0.365 120.295 119.950 -0.034 0.000 2.562 68 F HA 0.378 4.905 4.527 -0.001 0.000 0.319 68 F C -0.074 175.647 175.800 -0.131 0.000 1.154 68 F CA -0.843 57.090 58.000 -0.111 0.000 0.931 68 F CB 1.589 40.510 39.000 -0.131 0.000 1.198 68 F HN -0.054 nan 8.300 nan 0.000 0.444 69 V N 4.939 124.835 119.914 -0.031 0.000 2.333 69 V HA 0.326 4.446 4.120 -0.000 0.000 0.274 69 V C 0.043 176.054 176.094 -0.137 0.000 1.028 69 V CA -0.676 61.579 62.300 -0.076 0.000 0.851 69 V CB 1.225 32.990 31.823 -0.097 0.000 1.000 69 V HN 0.564 nan 8.190 nan 0.000 0.456 70 L N 5.891 127.053 121.223 -0.103 0.000 2.319 70 L HA 0.482 4.822 4.340 -0.000 0.000 0.280 70 L C -0.395 176.403 176.870 -0.120 0.000 1.099 70 L CA -0.285 54.473 54.840 -0.137 0.000 0.828 70 L CB 1.107 43.102 42.059 -0.106 0.000 1.150 70 L HN 0.341 nan 8.230 nan 0.000 0.442 71 V N 4.822 124.646 119.914 -0.149 0.000 2.444 71 V HA 0.417 4.537 4.120 -0.000 0.000 0.294 71 V C 0.468 176.532 176.094 -0.050 0.000 1.022 71 V CA -0.536 61.723 62.300 -0.069 0.000 0.850 71 V CB 1.587 33.403 31.823 -0.011 0.000 0.992 71 V HN 0.872 nan 8.190 nan 0.000 0.426 72 R N 2.069 122.553 120.500 -0.026 0.000 2.541 72 R HA 0.310 4.650 4.340 -0.000 0.000 0.332 72 R C -0.089 176.208 176.300 -0.005 0.000 0.951 72 R CA -0.622 55.462 56.100 -0.026 0.000 1.136 72 R CB 0.600 30.876 30.300 -0.039 0.000 1.449 72 R HN 0.508 nan 8.270 nan 0.000 0.531 73 Q N 2.026 121.833 119.800 0.011 0.000 2.304 73 Q HA 0.066 4.406 4.340 -0.000 0.000 0.260 73 Q C 0.165 176.180 176.000 0.025 0.000 0.965 73 Q CA 0.289 56.102 55.803 0.016 0.000 0.898 73 Q CB 1.224 29.974 28.738 0.020 0.000 1.196 73 Q HN 0.099 nan 8.270 nan 0.000 0.402 74 D N 2.310 122.718 120.400 0.012 0.000 2.116 74 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 74 D C 1.537 177.851 176.300 0.023 0.000 0.998 74 D CA 1.804 55.810 54.000 0.009 0.000 0.836 74 D CB 0.202 40.999 40.800 -0.005 0.000 0.951 74 D HN 0.725 nan 8.370 nan 0.000 0.449 75 E N 0.580 120.796 120.200 0.027 0.000 2.118 75 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 75 E C 1.743 178.376 176.600 0.055 0.000 0.992 75 E CA 1.413 57.835 56.400 0.037 0.000 0.804 75 E CB -0.563 29.155 29.700 0.030 0.000 0.741 75 E HN 0.099 nan 8.360 nan 0.000 0.458 76 T N 0.815 115.406 114.554 0.061 0.000 2.812 76 T HA -0.035 4.315 4.350 -0.000 0.000 0.264 76 T C 1.862 176.628 174.700 0.110 0.000 1.042 76 T CA 1.097 63.248 62.100 0.085 0.000 1.140 76 T CB -0.130 68.797 68.868 0.098 0.000 0.870 76 T HN 0.183 nan 8.240 nan 0.000 0.445 77 R N 0.732 121.298 120.500 0.110 0.000 2.115 77 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 77 R C 2.501 178.878 176.300 0.128 0.000 1.111 77 R CA 1.101 57.277 56.100 0.126 0.000 0.976 77 R CB -0.176 30.175 30.300 0.084 0.000 0.870 77 R HN 0.288 nan 8.270 nan 0.000 0.445 78 E N 1.318 121.581 120.200 0.105 0.000 2.072 78 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 78 E C 1.545 178.277 176.600 0.220 0.000 0.985 78 E CA 1.491 57.982 56.400 0.151 0.000 0.801 78 E CB 0.130 29.881 29.700 0.086 0.000 0.750 78 E HN 0.154 nan 8.360 nan 0.000 0.452 79 K N -0.414 120.068 120.400 0.136 0.000 2.097 79 K HA -0.062 4.257 4.320 -0.000 0.000 0.205 79 K C 2.098 178.752 176.600 0.091 0.000 1.050 79 K CA 1.312 57.663 56.287 0.107 0.000 0.938 79 K CB -0.086 32.453 32.500 0.064 0.000 0.718 79 K HN 0.028 nan 8.250 nan 0.000 0.442 80 V N 0.154 120.095 119.914 0.046 0.000 2.427 80 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 80 V C 1.878 178.047 176.094 0.125 0.000 1.051 80 V CA 1.483 63.738 62.300 -0.074 0.000 1.048 80 V CB -0.464 31.107 31.823 -0.419 0.000 0.666 80 V HN 0.476 nan 8.190 nan 0.000 0.456 81 W N 0.860 122.170 121.300 0.017 0.000 2.388 81 W HA -0.177 4.483 4.660 -0.000 0.000 0.294 81 W C 2.416 179.029 176.519 0.156 0.000 1.212 81 W CA 1.663 59.061 57.345 0.088 0.000 1.271 81 W CB -0.137 29.349 29.460 0.044 0.000 1.126 81 W HN 0.232 nan 8.180 nan 0.000 0.535 82 Q N -0.268 119.624 119.800 0.154 0.000 2.167 82 Q HA -0.133 4.206 4.340 -0.000 0.000 0.202 82 Q C 2.389 178.336 176.000 -0.090 0.000 0.970 82 Q CA 1.565 57.338 55.803 -0.050 0.000 0.855 82 Q CB -0.496 28.302 28.738 0.101 0.000 0.911 82 Q HN 0.360 nan 8.270 nan 0.000 0.438 83 A N 0.323 123.161 122.820 0.031 0.000 1.968 83 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 83 A C 1.789 179.418 177.584 0.074 0.000 1.169 83 A CA 0.837 52.930 52.037 0.093 0.000 0.638 83 A CB -0.586 18.516 19.000 0.170 0.000 0.812 83 A HN 0.477 nan 8.150 nan 0.000 0.446 84 F N 0.519 120.391 119.950 -0.130 0.000 2.113 84 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 84 F C 2.376 177.939 175.800 -0.395 0.000 1.103 84 F CA 1.998 59.758 58.000 -0.400 0.000 1.248 84 F CB -0.268 38.430 39.000 -0.503 0.000 0.999 84 F HN 0.162 nan 8.300 nan 0.000 0.475 85 Q N 0.804 120.219 119.800 -0.642 0.000 2.135 85 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 85 Q C 2.379 178.094 176.000 -0.475 0.000 0.981 85 Q CA 1.756 57.146 55.803 -0.688 0.000 0.856 85 Q CB -0.491 27.813 28.738 -0.724 0.000 0.902 85 Q HN 0.533 nan 8.270 nan 0.000 0.425 86 R N -0.137 120.172 120.500 -0.318 0.000 2.066 86 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 86 R C 2.227 178.429 176.300 -0.163 0.000 1.131 86 R CA 1.236 57.232 56.100 -0.174 0.000 0.955 86 R CB -0.337 29.923 30.300 -0.068 0.000 0.851 86 R HN 0.203 nan 8.270 nan 0.000 0.432 87 A N 1.075 123.770 122.820 -0.208 0.000 1.968 87 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 87 A C 1.856 179.252 177.584 -0.313 0.000 1.169 87 A CA 1.438 53.345 52.037 -0.217 0.000 0.638 87 A CB -0.469 18.377 19.000 -0.257 0.000 0.812 87 A HN 0.250 nan 8.150 nan 0.000 0.446 88 N N 0.375 118.742 118.700 -0.554 0.000 2.106 88 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 88 N C 1.125 176.514 175.510 -0.200 0.000 1.029 88 N CA 1.619 54.384 53.050 -0.475 0.000 0.848 88 N CB -0.256 37.653 38.487 -0.963 0.000 1.007 88 N HN 0.347 nan 8.380 nan 0.000 0.423 89 D N 0.196 120.467 120.400 -0.215 0.000 2.149 89 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 89 D C 1.628 177.874 176.300 -0.089 0.000 0.990 89 D CA 0.746 54.680 54.000 -0.110 0.000 0.839 89 D CB -0.232 40.504 40.800 -0.108 0.000 0.948 89 D HN 0.515 nan 8.370 nan 0.000 0.460 90 E N 0.236 120.373 120.200 -0.104 0.000 2.051 90 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 90 E C 1.979 178.520 176.600 -0.099 0.000 0.991 90 E CA 1.101 57.456 56.400 -0.076 0.000 0.799 90 E CB 0.010 29.681 29.700 -0.047 0.000 0.748 90 E HN 0.185 nan 8.360 nan 0.000 0.449 91 A N 0.958 123.706 122.820 -0.120 0.000 1.930 91 A HA -0.054 4.265 4.320 -0.000 0.000 0.217 91 A C 2.354 179.772 177.584 -0.277 0.000 1.175 91 A CA 1.579 53.526 52.037 -0.151 0.000 0.627 91 A CB -0.676 18.291 19.000 -0.055 0.000 0.815 91 A HN 0.405 nan 8.150 nan 0.000 0.443 92 A N -0.161 122.501 122.820 -0.264 0.000 1.902 92 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 92 A C 1.781 179.324 177.584 -0.067 0.000 1.181 92 A CA 1.661 53.555 52.037 -0.238 0.000 0.623 92 A CB -0.407 18.590 19.000 -0.005 0.000 0.818 92 A HN 0.419 nan 8.150 nan 0.000 0.443 93 E N -0.392 119.767 120.200 -0.068 0.000 2.409 93 E HA -0.083 4.266 4.350 -0.000 0.000 0.198 93 E C 1.629 178.177 176.600 -0.087 0.000 1.024 93 E CA 0.668 57.038 56.400 -0.050 0.000 0.861 93 E CB -0.354 29.317 29.700 -0.050 0.000 0.788 93 E HN 0.733 nan 8.360 nan 0.000 0.521 94 M N -0.638 118.866 119.600 -0.160 0.000 2.595 94 M HA 0.061 4.541 4.480 -0.000 0.000 0.248 94 M C -0.060 175.948 176.300 -0.486 0.000 1.119 94 M CA 0.465 55.572 55.300 -0.321 0.000 1.079 94 M CB 0.221 32.566 32.600 -0.424 0.000 1.472 94 M HN -0.118 nan 8.290 nan 0.000 0.501 95 F N -1.249 118.627 119.950 -0.123 0.000 2.541 95 F HA 0.468 4.995 4.527 -0.001 0.000 0.331 95 F C 0.365 176.149 175.800 -0.027 0.000 1.057 95 F CA -0.702 57.266 58.000 -0.054 0.000 0.975 95 F CB 1.655 40.640 39.000 -0.026 0.000 1.246 95 F HN -0.292 nan 8.300 nan 0.000 0.484 96 S N -0.587 115.230 115.700 0.196 0.000 2.661 96 S HA 0.719 5.189 4.470 -0.000 0.000 0.285 96 S C 0.186 174.851 174.600 0.109 0.000 1.138 96 S CA -0.363 57.902 58.200 0.109 0.000 0.855 96 S CB 1.546 64.777 63.200 0.052 0.000 1.136 96 S HN 1.197 nan 8.310 nan 0.000 0.484 97 G N 1.868 110.712 108.800 0.074 0.000 2.627 97 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.312 97 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.312 97 G C 0.875 175.820 174.900 0.075 0.000 1.299 97 G CA 0.951 46.088 45.100 0.062 0.000 0.989 97 G HN 0.708 nan 8.290 nan 0.000 0.547 98 E N 0.159 120.396 120.200 0.061 0.000 2.097 98 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 98 E C 2.730 179.385 176.600 0.090 0.000 1.000 98 E CA 1.848 58.285 56.400 0.062 0.000 0.804 98 E CB -0.248 29.474 29.700 0.037 0.000 0.740 98 E HN 0.407 nan 8.360 nan 0.000 0.454 99 R N 0.578 121.136 120.500 0.097 0.000 2.091 99 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 99 R C 2.390 178.818 176.300 0.215 0.000 1.136 99 R CA 1.584 57.765 56.100 0.134 0.000 0.959 99 R CB -0.948 29.438 30.300 0.143 0.000 0.856 99 R HN 0.452 nan 8.270 nan 0.000 0.437 100 Q N -0.128 119.802 119.800 0.217 0.000 2.084 100 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 100 Q C 1.879 177.987 176.000 0.180 0.000 0.978 100 Q CA 1.874 57.803 55.803 0.211 0.000 0.844 100 Q CB -0.078 28.764 28.738 0.174 0.000 0.898 100 Q HN 0.313 nan 8.270 nan 0.000 0.426 101 A N 1.353 124.257 122.820 0.140 0.000 1.883 101 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 101 A C 2.064 179.718 177.584 0.116 0.000 1.186 101 A CA 1.887 53.990 52.037 0.110 0.000 0.624 101 A CB -0.654 18.396 19.000 0.084 0.000 0.822 101 A HN 0.419 nan 8.150 nan 0.000 0.444 102 K N -1.970 118.522 120.400 0.153 0.000 2.057 102 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 102 K C 1.947 178.610 176.600 0.105 0.000 1.049 102 K CA 1.645 58.033 56.287 0.168 0.000 0.931 102 K CB -0.378 32.289 32.500 0.278 0.000 0.714 102 K HN 0.549 nan 8.250 nan 0.000 0.440 103 Y N 1.307 121.602 120.300 -0.008 0.000 2.097 103 Y HA -0.252 4.298 4.550 -0.001 0.000 0.282 103 Y C 2.333 178.115 175.900 -0.197 0.000 1.152 103 Y CA 1.924 59.840 58.100 -0.307 0.000 1.136 103 Y CB -0.093 38.129 38.460 -0.397 0.000 0.975 103 Y HN -0.009 nan 8.280 nan 0.000 0.498 104 R N -0.037 120.543 120.500 0.133 0.000 2.193 104 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 104 R C 2.221 178.511 176.300 -0.017 0.000 1.110 104 R CA 1.417 57.568 56.100 0.084 0.000 0.988 104 R CB -0.283 30.087 30.300 0.116 0.000 0.871 104 R HN 0.537 nan 8.270 nan 0.000 0.458 105 S N -0.624 115.051 115.700 -0.041 0.000 2.501 105 S HA 0.099 4.568 4.470 -0.000 0.000 0.220 105 S C 0.857 175.400 174.600 -0.094 0.000 0.997 105 S CA -0.241 57.936 58.200 -0.038 0.000 0.919 105 S CB -0.007 63.190 63.200 -0.005 0.000 0.778 105 S HN 0.097 nan 8.310 nan 0.000 0.523 106 L N 1.824 122.921 121.223 -0.210 0.000 2.452 106 L HA 0.342 4.681 4.340 -0.000 0.000 0.267 106 L C 0.525 177.276 176.870 -0.197 0.000 1.188 106 L CA -0.161 54.521 54.840 -0.264 0.000 0.821 106 L CB 0.406 42.166 42.059 -0.499 0.000 1.102 106 L HN 0.138 nan 8.230 nan 0.000 0.470 107 K N 3.007 123.319 120.400 -0.146 0.000 2.293 107 K HA 0.386 4.705 4.320 -0.000 0.000 0.267 107 K C -0.317 176.213 176.600 -0.116 0.000 1.010 107 K CA -0.431 55.808 56.287 -0.080 0.000 0.875 107 K CB 0.783 33.265 32.500 -0.031 0.000 1.106 107 K HN 0.564 nan 8.250 nan 0.000 0.450 108 L N 4.092 125.251 121.223 -0.107 0.000 3.017 108 L HA 0.219 4.559 4.340 -0.000 0.000 0.255 108 L C -0.843 175.890 176.870 -0.227 0.000 1.247 108 L CA -0.437 54.330 54.840 -0.122 0.000 1.038 108 L CB -0.114 41.913 42.059 -0.054 0.000 1.380 108 L HN 0.621 nan 8.230 nan 0.000 0.548 109 E N -1.633 118.423 120.200 -0.240 0.000 2.405 109 E HA 0.436 4.785 4.350 -0.000 0.000 0.283 109 E C -0.413 176.164 176.600 -0.039 0.000 1.140 109 E CA -0.487 55.764 56.400 -0.248 0.000 0.904 109 E CB 0.384 29.609 29.700 -0.791 0.000 1.209 109 E HN -0.040 nan 8.360 nan 0.000 0.428 110 G N 1.245 110.124 108.800 0.132 0.000 4.543 110 G HA2 0.323 4.283 3.960 -0.000 0.000 0.286 110 G HA3 0.323 4.283 3.960 -0.000 0.000 0.286 110 G C 0.488 175.427 174.900 0.064 0.000 1.112 110 G CA -0.325 44.920 45.100 0.242 0.000 0.870 110 G HN 0.505 nan 8.290 nan 0.000 0.540 111 I N -0.163 120.442 120.570 0.059 0.000 2.194 111 I HA -0.222 3.947 4.170 -0.000 0.000 0.246 111 I C 2.678 178.812 176.117 0.027 0.000 1.093 111 I CA 1.188 62.542 61.300 0.090 0.000 1.355 111 I CB 0.053 38.141 38.000 0.147 0.000 1.046 111 I HN 0.157 nan 8.210 nan 0.000 0.413 112 R N 0.000 120.477 120.500 -0.040 0.000 2.300 112 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 112 R C 2.029 178.282 176.300 -0.079 0.000 0.920 112 R CA 0.183 56.217 56.100 -0.110 0.000 1.046 112 R CB 0.088 30.214 30.300 -0.290 0.000 0.984 112 R HN 0.312 nan 8.270 nan 0.000 0.493 113 K N 1.045 121.425 120.400 -0.034 0.000 2.202 113 K HA 0.166 4.486 4.320 -0.000 0.000 0.201 113 K C 0.347 176.933 176.600 -0.025 0.000 1.051 113 K CA 0.246 56.551 56.287 0.031 0.000 0.977 113 K CB 0.412 33.016 32.500 0.173 0.000 0.792 113 K HN 0.043 nan 8.250 nan 0.000 0.469 114 A N 2.593 125.265 122.820 -0.246 0.000 2.409 114 A HA 0.169 4.489 4.320 -0.000 0.000 0.267 114 A C -1.782 175.653 177.584 -0.248 0.000 1.127 114 A CA -1.235 50.493 52.037 -0.515 0.000 0.795 114 A CB 0.252 18.599 19.000 -1.088 0.000 1.061 114 A HN 0.179 nan 8.150 nan 0.000 0.502 115 P HA -0.027 nan 4.420 nan 0.000 0.222 115 P C 0.048 177.276 177.300 -0.121 0.000 1.147 115 P CA 0.860 63.901 63.100 -0.098 0.000 0.790 115 P CB 0.081 31.752 31.700 -0.049 0.000 0.780 116 L N -1.528 119.582 121.223 -0.188 0.000 2.409 116 L HA 0.610 4.950 4.340 -0.000 0.000 0.262 116 L C -1.066 175.659 176.870 -0.242 0.000 0.992 116 L CA -0.622 54.105 54.840 -0.190 0.000 0.817 116 L CB 2.500 44.440 42.059 -0.199 0.000 1.350 116 L HN -0.373 nan 8.230 nan 0.000 0.411 117 S N 3.535 119.090 115.700 -0.241 0.000 2.569 117 S HA 0.796 5.266 4.470 -0.000 0.000 0.280 117 S C -1.186 173.089 174.600 -0.541 0.000 1.111 117 S CA -0.430 57.542 58.200 -0.379 0.000 0.887 117 S CB 1.644 64.738 63.200 -0.177 0.000 1.095 117 S HN 0.499 nan 8.310 nan 0.000 0.476 118 I N 1.425 121.552 120.570 -0.738 0.000 2.512 118 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 118 I C -0.761 174.892 176.117 -0.773 0.000 1.069 118 I CA -0.494 60.448 61.300 -0.598 0.000 1.056 118 I CB 1.696 39.475 38.000 -0.367 0.000 1.229 118 I HN 0.568 nan 8.210 nan 0.000 0.429 119 C N 7.942 126.835 119.300 -0.678 0.000 2.256 119 C HA 0.524 4.984 4.460 -0.000 0.000 0.333 119 C C 0.284 175.105 174.990 -0.281 0.000 1.183 119 C CA -0.287 58.418 59.018 -0.521 0.000 1.692 119 C CB -0.454 27.073 27.740 -0.354 0.000 2.274 119 C HN 0.508 nan 8.230 nan 0.000 0.509 120 V N 7.661 127.415 119.914 -0.266 0.000 2.406 120 V HA 0.477 4.596 4.120 -0.000 0.000 0.272 120 V C 0.807 176.791 176.094 -0.183 0.000 1.043 120 V CA -0.036 62.126 62.300 -0.229 0.000 0.915 120 V CB 1.276 32.971 31.823 -0.213 0.000 0.988 120 V HN 0.974 nan 8.190 nan 0.000 0.466 121 T N 1.148 115.585 114.554 -0.195 0.000 2.927 121 T HA 0.586 4.936 4.350 -0.000 0.000 0.286 121 T C -0.507 174.148 174.700 -0.076 0.000 1.040 121 T CA -0.799 61.233 62.100 -0.114 0.000 1.010 121 T CB 1.864 70.660 68.868 -0.120 0.000 1.177 121 T HN 0.697 nan 8.240 nan 0.000 0.546 122 C N 2.314 121.591 119.300 -0.039 0.000 2.383 122 C HA 0.508 4.968 4.460 -0.000 0.000 0.330 122 C C -0.507 174.460 174.990 -0.039 0.000 1.168 122 C CA -0.692 58.315 59.018 -0.017 0.000 1.374 122 C CB -0.333 27.428 27.740 0.036 0.000 2.014 122 C HN 0.981 nan 8.230 nan 0.000 0.439 123 D N 4.583 124.950 120.400 -0.055 0.000 2.374 123 D HA 0.167 4.806 4.640 -0.000 0.000 0.240 123 D C 1.313 177.619 176.300 0.010 0.000 1.229 123 D CA -0.131 53.862 54.000 -0.010 0.000 0.895 123 D CB 0.783 41.582 40.800 -0.002 0.000 1.046 123 D HN 0.576 nan 8.370 nan 0.000 0.498 124 R N 1.892 122.413 120.500 0.034 0.000 2.193 124 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 124 R C 1.665 177.974 176.300 0.015 0.000 1.110 124 R CA 1.006 57.118 56.100 0.020 0.000 0.988 124 R CB -1.143 29.172 30.300 0.026 0.000 0.871 124 R HN 0.499 nan 8.270 nan 0.000 0.458 125 T N -2.985 111.594 114.554 0.042 0.000 3.069 125 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 125 T C 0.946 175.618 174.700 -0.046 0.000 1.053 125 T CA -0.486 61.605 62.100 -0.015 0.000 0.964 125 T CB 0.507 69.339 68.868 -0.061 0.000 1.005 125 T HN 0.035 nan 8.240 nan 0.000 0.532 126 R N 0.553 121.028 120.500 -0.041 0.000 2.738 126 R HA 0.437 4.776 4.340 -0.000 0.000 0.268 126 R C 1.427 177.678 176.300 -0.082 0.000 1.062 126 R CA 1.295 57.350 56.100 -0.075 0.000 1.158 126 R CB -0.259 29.979 30.300 -0.103 0.000 1.046 126 R HN 0.388 nan 8.270 nan 0.000 0.493 127 G N 0.510 109.257 108.800 -0.088 0.000 2.175 127 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.244 127 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.244 127 G C 0.541 175.410 174.900 -0.052 0.000 0.982 127 G CA 0.014 45.069 45.100 -0.074 0.000 0.641 127 G HN 1.465 nan 8.290 nan 0.000 0.527 128 G N -1.032 107.736 108.800 -0.053 0.000 2.627 128 G HA2 0.324 4.284 3.960 -0.000 0.000 0.214 128 G HA3 0.324 4.284 3.960 -0.000 0.000 0.214 128 G C 1.160 176.036 174.900 -0.040 0.000 1.331 128 G CA 1.363 46.436 45.100 -0.044 0.000 0.891 128 G HN 1.868 nan 8.290 nan 0.000 0.539 129 A N -1.201 121.598 122.820 -0.034 0.000 1.908 129 A HA 0.380 4.700 4.320 -0.000 0.000 0.218 129 A C 1.296 178.862 177.584 -0.029 0.000 1.181 129 A CA 2.794 54.812 52.037 -0.032 0.000 0.627 129 A CB -0.278 18.706 19.000 -0.027 0.000 0.818 129 A HN 1.894 nan 8.150 nan 0.000 0.445 130 V N 0.396 120.295 119.914 -0.025 0.000 2.525 130 V HA 0.459 4.579 4.120 -0.000 0.000 0.299 130 V C -0.548 175.537 176.094 -0.015 0.000 1.034 130 V CA -0.603 61.684 62.300 -0.021 0.000 0.863 130 V CB 1.452 33.265 31.823 -0.017 0.000 0.999 130 V HN 0.507 nan 8.190 nan 0.000 0.423 131 V N 3.934 123.839 119.914 -0.015 0.000 2.398 131 V HA 0.619 4.739 4.120 -0.000 0.000 0.286 131 V C -0.007 176.093 176.094 0.010 0.000 1.026 131 V CA -0.738 61.557 62.300 -0.007 0.000 0.868 131 V CB 1.501 33.312 31.823 -0.019 0.000 0.982 131 V HN 0.846 nan 8.190 nan 0.000 0.443 132 L N 6.331 127.568 121.223 0.023 0.000 2.578 132 L HA 0.415 4.754 4.340 -0.000 0.000 0.279 132 L C 1.430 178.328 176.870 0.047 0.000 1.227 132 L CA 1.616 56.479 54.840 0.039 0.000 0.900 132 L CB 0.341 42.426 42.059 0.043 0.000 1.144 132 L HN 1.344 nan 8.230 nan 0.000 0.496 133 G N 3.845 112.682 108.800 0.061 0.000 2.225 133 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 133 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 133 G C 1.023 175.961 174.900 0.064 0.000 0.988 133 G CA 0.522 45.663 45.100 0.068 0.000 0.625 133 G HN 0.740 nan 8.290 nan 0.000 0.527 134 R N 0.740 121.265 120.500 0.041 0.000 2.437 134 R HA 0.200 4.540 4.340 -0.000 0.000 0.257 134 R C 2.521 178.822 176.300 0.001 0.000 0.927 134 R CA 1.255 57.363 56.100 0.014 0.000 1.078 134 R CB -0.149 30.144 30.300 -0.012 0.000 1.161 134 R HN 0.463 nan 8.270 nan 0.000 0.529 135 T N -2.475 112.090 114.554 0.019 0.000 2.962 135 T HA -0.086 4.263 4.350 -0.000 0.000 0.270 135 T C 1.249 175.813 174.700 -0.225 0.000 1.088 135 T CA 0.999 63.055 62.100 -0.073 0.000 1.127 135 T CB -0.170 68.673 68.868 -0.043 0.000 0.883 135 T HN 0.327 nan 8.240 nan 0.000 0.493 136 H N -0.078 118.990 119.070 -0.004 0.000 2.893 136 H HA 0.371 4.926 4.556 -0.000 0.000 0.270 136 H C 0.001 175.324 175.328 -0.007 0.000 1.095 136 H CA -0.275 55.771 56.048 -0.002 0.000 1.186 136 H CB 0.614 30.380 29.762 0.006 0.000 1.562 136 H HN 0.289 nan 8.280 nan 0.000 0.536 137 N N 1.195 119.929 118.700 0.058 0.000 2.629 137 N HA 0.058 4.797 4.740 -0.000 0.000 0.277 137 N C -2.363 173.115 175.510 -0.053 0.000 1.188 137 N CA -1.202 51.851 53.050 0.005 0.000 0.835 137 N CB 2.053 40.551 38.487 0.019 0.000 1.420 137 N HN -0.068 nan 8.380 nan 0.000 0.542 138 P HA -0.073 nan 4.420 nan 0.000 0.230 138 P C 0.362 177.583 177.300 -0.131 0.000 1.158 138 P CA 1.009 64.061 63.100 -0.079 0.000 0.769 138 P CB 0.576 32.242 31.700 -0.056 0.000 0.807 139 Q N -1.536 118.126 119.800 -0.230 0.000 2.403 139 Q HA 0.132 4.472 4.340 -0.000 0.000 0.203 139 Q C 1.897 177.503 176.000 -0.657 0.000 0.932 139 Q CA 0.143 55.695 55.803 -0.420 0.000 0.945 139 Q CB -0.316 28.097 28.738 -0.542 0.000 1.045 139 Q HN 0.096 nan 8.270 nan 0.000 0.511 140 M N 1.682 121.044 119.600 -0.395 0.000 2.279 140 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 140 M C 1.076 177.346 176.300 -0.050 0.000 1.062 140 M CA 1.427 56.600 55.300 -0.212 0.000 1.099 140 M CB 0.058 32.626 32.600 -0.054 0.000 1.394 140 M HN 0.253 nan 8.290 nan 0.000 0.426 141 D N -0.819 119.546 120.400 -0.058 0.000 2.162 141 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 141 D C 1.918 178.263 176.300 0.074 0.000 0.967 141 D CA 1.157 55.162 54.000 0.008 0.000 0.840 141 D CB -0.934 39.852 40.800 -0.024 0.000 0.972 141 D HN 0.393 nan 8.370 nan 0.000 0.482 142 L N -0.540 120.712 121.223 0.048 0.000 2.046 142 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 142 L C 2.647 179.720 176.870 0.339 0.000 1.077 142 L CA 0.997 55.934 54.840 0.161 0.000 0.747 142 L CB -0.647 41.495 42.059 0.139 0.000 0.896 142 L HN -0.032 nan 8.230 nan 0.000 0.432 143 Y N 0.305 120.693 120.300 0.148 0.000 2.207 143 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 143 Y C 2.993 179.010 175.900 0.195 0.000 1.156 143 Y CA 0.770 58.968 58.100 0.163 0.000 1.182 143 Y CB -1.236 37.304 38.460 0.132 0.000 0.979 143 Y HN 0.156 nan 8.280 nan 0.000 0.521 144 S N -0.524 115.399 115.700 0.371 0.000 2.370 144 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 144 S C 2.096 176.983 174.600 0.479 0.000 1.033 144 S CA 1.900 60.336 58.200 0.393 0.000 1.011 144 S CB -0.619 62.778 63.200 0.328 0.000 0.852 144 S HN 0.523 nan 8.310 nan 0.000 0.457 145 T N 2.069 116.883 114.554 0.433 0.000 2.788 145 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 145 T C 1.908 176.743 174.700 0.226 0.000 1.044 145 T CA 1.153 63.485 62.100 0.387 0.000 1.139 145 T CB -0.422 68.605 68.868 0.264 0.000 0.867 145 T HN 0.213 nan 8.240 nan 0.000 0.454 146 V N 0.910 120.989 119.914 0.275 0.000 2.407 146 V HA -0.202 3.917 4.120 -0.000 0.000 0.248 146 V C 2.807 179.029 176.094 0.213 0.000 1.055 146 V CA 1.229 63.701 62.300 0.286 0.000 1.049 146 V CB -0.890 31.138 31.823 0.341 0.000 0.662 146 V HN 0.602 nan 8.190 nan 0.000 0.455 147 C N 0.350 119.763 119.300 0.188 0.000 2.425 147 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 147 C C 3.088 178.089 174.990 0.019 0.000 1.280 147 C CA 0.811 59.903 59.018 0.123 0.000 1.744 147 C CB -1.354 26.478 27.740 0.153 0.000 1.989 147 C HN 0.635 nan 8.230 nan 0.000 0.491 148 A N 0.161 122.917 122.820 -0.105 0.000 1.930 148 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 148 A C 2.266 179.783 177.584 -0.113 0.000 1.175 148 A CA 1.940 53.785 52.037 -0.320 0.000 0.627 148 A CB -0.624 17.924 19.000 -0.753 0.000 0.815 148 A HN 0.371 nan 8.150 nan 0.000 0.443 149 V N -0.221 119.684 119.914 -0.015 0.000 2.343 149 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 149 V C 2.740 178.942 176.094 0.180 0.000 1.051 149 V CA 2.329 64.641 62.300 0.020 0.000 1.036 149 V CB -0.721 31.090 31.823 -0.021 0.000 0.654 149 V HN 0.663 nan 8.190 nan 0.000 0.451 150 Q N 0.596 120.541 119.800 0.241 0.000 2.124 150 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 150 Q C 2.002 178.110 176.000 0.180 0.000 0.977 150 Q CA 1.827 57.799 55.803 0.281 0.000 0.850 150 Q CB -0.465 28.380 28.738 0.178 0.000 0.901 150 Q HN 0.621 nan 8.270 nan 0.000 0.429 151 N N -0.123 118.624 118.700 0.079 0.000 2.120 151 N HA -0.152 4.587 4.740 -0.000 0.000 0.188 151 N C 1.591 177.123 175.510 0.037 0.000 1.024 151 N CA 1.149 54.218 53.050 0.032 0.000 0.852 151 N CB -0.392 38.078 38.487 -0.029 0.000 1.003 151 N HN 0.324 nan 8.380 nan 0.000 0.424 152 L N -0.695 120.534 121.223 0.011 0.000 2.046 152 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 152 L C 2.221 179.134 176.870 0.072 0.000 1.077 152 L CA 1.110 55.932 54.840 -0.031 0.000 0.747 152 L CB -0.169 41.814 42.059 -0.127 0.000 0.896 152 L HN 0.273 nan 8.230 nan 0.000 0.432 153 W N 0.092 121.372 121.300 -0.034 0.000 2.335 153 W HA -0.233 4.427 4.660 0.000 0.000 0.311 153 W C 2.267 178.789 176.519 0.004 0.000 1.213 153 W CA 1.381 58.728 57.345 0.004 0.000 1.274 153 W CB -0.522 28.966 29.460 0.048 0.000 1.148 153 W HN 0.181 nan 8.180 nan 0.000 0.498 154 L N 0.695 122.071 121.223 0.255 0.000 2.027 154 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 154 L C 2.767 179.693 176.870 0.094 0.000 1.074 154 L CA 2.468 57.382 54.840 0.123 0.000 0.745 154 L CB -1.872 40.222 42.059 0.058 0.000 0.898 154 L HN -0.055 nan 8.230 nan 0.000 0.433 155 A N -0.435 122.426 122.820 0.069 0.000 1.908 155 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 155 A C 2.516 180.122 177.584 0.037 0.000 1.181 155 A CA 1.972 54.030 52.037 0.035 0.000 0.627 155 A CB -0.984 18.016 19.000 0.000 0.000 0.818 155 A HN 0.392 nan 8.150 nan 0.000 0.445 156 A N -0.124 122.724 122.820 0.046 0.000 1.908 156 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 156 A C 2.171 179.801 177.584 0.076 0.000 1.181 156 A CA 2.286 54.342 52.037 0.032 0.000 0.627 156 A CB -0.476 18.538 19.000 0.024 0.000 0.818 156 A HN 0.497 nan 8.150 nan 0.000 0.445 157 R N 0.384 120.958 120.500 0.124 0.000 2.091 157 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 157 R C 2.054 178.407 176.300 0.089 0.000 1.136 157 R CA 2.125 58.295 56.100 0.118 0.000 0.959 157 R CB -0.990 29.379 30.300 0.114 0.000 0.856 157 R HN 0.389 nan 8.270 nan 0.000 0.437 158 A N 0.569 123.433 122.820 0.073 0.000 2.015 158 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 158 A C 1.590 179.216 177.584 0.070 0.000 1.163 158 A CA 1.483 53.559 52.037 0.063 0.000 0.646 158 A CB -0.312 18.718 19.000 0.051 0.000 0.806 158 A HN 0.405 nan 8.150 nan 0.000 0.448 159 E N -1.181 119.062 120.200 0.072 0.000 2.489 159 E HA 0.160 4.510 4.350 -0.000 0.000 0.193 159 E C 1.142 177.841 176.600 0.164 0.000 1.057 159 E CA 0.630 57.087 56.400 0.095 0.000 0.866 159 E CB -0.122 29.608 29.700 0.050 0.000 0.916 159 E HN 0.778 nan 8.360 nan 0.000 0.500 160 G N 1.173 110.059 108.800 0.144 0.000 2.137 160 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.237 160 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.237 160 G C 0.224 175.257 174.900 0.222 0.000 1.002 160 G CA 0.351 45.569 45.100 0.196 0.000 0.702 160 G HN 0.155 nan 8.290 nan 0.000 0.515 161 V N 0.646 120.612 119.914 0.085 0.000 2.398 161 V HA 0.741 4.861 4.120 -0.000 0.000 0.286 161 V C 1.127 177.263 176.094 0.070 0.000 1.026 161 V CA -0.113 62.171 62.300 -0.027 0.000 0.868 161 V CB 1.565 33.261 31.823 -0.212 0.000 0.982 161 V HN 0.702 nan 8.190 nan 0.000 0.443 162 G N 3.477 112.354 108.800 0.130 0.000 2.444 162 G HA2 0.545 4.505 3.960 -0.000 0.000 0.268 162 G HA3 0.545 4.505 3.960 -0.000 0.000 0.268 162 G C -0.889 174.172 174.900 0.270 0.000 1.203 162 G CA -0.226 44.980 45.100 0.177 0.000 0.835 162 G HN 0.570 nan 8.290 nan 0.000 0.543 163 V N 0.617 120.658 119.914 0.212 0.000 2.760 163 V HA 0.843 4.962 4.120 -0.000 0.000 0.309 163 V C 0.418 176.535 176.094 0.039 0.000 1.077 163 V CA -0.370 61.935 62.300 0.009 0.000 0.910 163 V CB 2.151 33.714 31.823 -0.432 0.000 1.008 163 V HN 1.124 nan 8.190 nan 0.000 0.424 164 G N 2.278 111.109 108.800 0.052 0.000 2.617 164 G HA2 0.535 4.494 3.960 -0.000 0.000 0.306 164 G HA3 0.535 4.494 3.960 -0.000 0.000 0.306 164 G C -1.860 173.073 174.900 0.056 0.000 1.360 164 G CA -0.447 44.745 45.100 0.153 0.000 0.983 164 G HN 0.586 nan 8.290 nan 0.000 0.496 165 W N 3.302 124.553 121.300 -0.081 0.000 2.390 165 W HA 0.619 5.279 4.660 0.001 0.000 0.312 165 W C -1.290 175.315 176.519 0.143 0.000 1.123 165 W CA -1.037 56.301 57.345 -0.012 0.000 1.202 165 W CB 1.690 31.178 29.460 0.047 0.000 1.251 165 W HN 0.274 nan 8.180 nan 0.000 0.511 166 V N 6.121 126.474 119.914 0.732 0.000 2.407 166 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 166 V C 0.582 177.130 176.094 0.756 0.000 1.018 166 V CA -0.391 62.230 62.300 0.536 0.000 0.842 166 V CB 1.314 33.354 31.823 0.362 0.000 0.996 166 V HN 0.605 nan 8.190 nan 0.000 0.426 167 S N 3.503 119.483 115.700 0.467 0.000 2.629 167 S HA 0.392 4.861 4.470 -0.000 0.000 0.236 167 S C 0.256 174.989 174.600 0.221 0.000 1.010 167 S CA -0.123 58.358 58.200 0.469 0.000 0.981 167 S CB -0.106 63.267 63.200 0.288 0.000 0.919 167 S HN 0.550 nan 8.310 nan 0.000 0.514 168 I N 3.007 123.520 120.570 -0.095 0.000 2.224 168 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 168 I C -1.101 174.678 176.117 -0.563 0.000 1.155 168 I CA -0.241 60.919 61.300 -0.234 0.000 1.297 168 I CB -0.559 37.362 38.000 -0.130 0.000 1.487 168 I HN 0.184 nan 8.210 nan 0.000 0.564 169 F N 1.404 121.349 119.950 -0.008 0.000 2.779 169 F HA 0.389 4.915 4.527 -0.000 0.000 0.316 169 F C -0.013 175.714 175.800 -0.121 0.000 1.164 169 F CA -1.007 56.964 58.000 -0.047 0.000 0.924 169 F CB 0.940 39.941 39.000 0.002 0.000 1.348 169 F HN 0.035 nan 8.300 nan 0.000 0.467 170 H N 1.441 120.647 119.070 0.228 0.000 2.640 170 H HA 0.158 4.713 4.556 -0.000 0.000 0.297 170 H C 0.803 176.195 175.328 0.107 0.000 1.073 170 H CA 0.154 56.275 56.048 0.121 0.000 1.305 170 H CB 1.653 31.452 29.762 0.062 0.000 1.404 170 H HN 0.864 nan 8.280 nan 0.000 0.459 171 E N 2.573 122.877 120.200 0.173 0.000 2.136 171 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 171 E C 1.835 178.480 176.600 0.075 0.000 1.019 171 E CA 2.150 58.614 56.400 0.107 0.000 0.819 171 E CB 0.342 30.102 29.700 0.100 0.000 0.739 171 E HN 0.685 nan 8.360 nan 0.000 0.458 172 S N 0.164 115.921 115.700 0.094 0.000 2.374 172 S HA -0.274 4.195 4.470 -0.000 0.000 0.227 172 S C 1.807 176.430 174.600 0.039 0.000 1.037 172 S CA 1.631 59.865 58.200 0.056 0.000 1.024 172 S CB -0.462 62.769 63.200 0.051 0.000 0.861 172 S HN 0.371 nan 8.310 nan 0.000 0.456 173 E N 0.726 120.961 120.200 0.060 0.000 2.077 173 E HA -0.065 4.284 4.350 -0.000 0.000 0.193 173 E C 2.127 178.725 176.600 -0.004 0.000 0.989 173 E CA 1.334 57.754 56.400 0.033 0.000 0.800 173 E CB -0.225 29.515 29.700 0.066 0.000 0.746 173 E HN 0.467 nan 8.360 nan 0.000 0.452 174 I N 1.518 122.064 120.570 -0.040 0.000 2.179 174 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 174 I C 2.078 178.184 176.117 -0.019 0.000 1.088 174 I CA 1.462 62.706 61.300 -0.094 0.000 1.357 174 I CB -0.973 36.904 38.000 -0.204 0.000 1.051 174 I HN 0.074 nan 8.210 nan 0.000 0.409 175 K N 1.023 121.418 120.400 -0.007 0.000 2.063 175 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 175 K C 2.214 178.813 176.600 -0.001 0.000 1.048 175 K CA 1.701 57.986 56.287 -0.004 0.000 0.928 175 K CB -0.245 32.252 32.500 -0.005 0.000 0.713 175 K HN 0.323 nan 8.250 nan 0.000 0.442 176 A N 1.487 124.308 122.820 0.002 0.000 1.898 176 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 176 A C 2.129 179.717 177.584 0.007 0.000 1.181 176 A CA 1.204 53.243 52.037 0.003 0.000 0.620 176 A CB -0.540 18.463 19.000 0.004 0.000 0.819 176 A HN 0.168 nan 8.150 nan 0.000 0.442 177 I N -0.434 120.141 120.570 0.008 0.000 2.179 177 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 177 I C 1.764 177.898 176.117 0.029 0.000 1.088 177 I CA 1.250 62.560 61.300 0.018 0.000 1.357 177 I CB -0.259 37.749 38.000 0.014 0.000 1.051 177 I HN 0.232 nan 8.210 nan 0.000 0.409 178 L N 0.531 121.774 121.223 0.033 0.000 2.592 178 L HA 0.250 4.589 4.340 -0.000 0.000 0.227 178 L C 1.302 178.177 176.870 0.007 0.000 1.127 178 L CA 0.202 55.060 54.840 0.031 0.000 0.884 178 L CB -0.405 41.682 42.059 0.047 0.000 1.065 178 L HN 0.472 nan 8.230 nan 0.000 0.457 179 G N 1.601 110.403 108.800 0.003 0.000 2.305 179 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 179 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 179 G C 0.228 175.115 174.900 -0.021 0.000 1.036 179 G CA -0.016 45.080 45.100 -0.006 0.000 0.887 179 G HN 0.356 nan 8.290 nan 0.000 0.505 180 I N 0.913 121.464 120.570 -0.030 0.000 2.496 180 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 180 I C -1.228 174.840 176.117 -0.082 0.000 1.080 180 I CA -1.931 59.331 61.300 -0.063 0.000 1.404 180 I CB 0.741 38.705 38.000 -0.061 0.000 1.403 180 I HN -0.026 nan 8.210 nan 0.000 0.539 181 P HA 0.022 nan 4.420 nan 0.000 0.271 181 P C 0.226 177.430 177.300 -0.160 0.000 1.233 181 P CA -0.251 62.756 63.100 -0.155 0.000 0.789 181 P CB 0.634 32.161 31.700 -0.288 0.000 0.951 182 D N -0.201 120.167 120.400 -0.054 0.000 2.144 182 D HA -0.163 4.476 4.640 -0.000 0.000 0.199 182 D C 1.429 177.724 176.300 -0.009 0.000 0.984 182 D CA 1.518 55.512 54.000 -0.011 0.000 0.834 182 D CB -0.301 40.523 40.800 0.040 0.000 0.955 182 D HN 0.651 nan 8.370 nan 0.000 0.465 183 H N -1.466 117.597 119.070 -0.012 0.000 2.556 183 H HA 0.255 4.811 4.556 -0.000 0.000 0.268 183 H C 0.048 175.364 175.328 -0.021 0.000 0.996 183 H CA -0.121 55.917 56.048 -0.017 0.000 1.157 183 H CB -0.033 29.715 29.762 -0.024 0.000 1.355 183 H HN -0.183 nan 8.280 nan 0.000 0.597 184 V N 0.955 120.672 119.914 -0.329 0.000 2.459 184 V HA 0.212 4.332 4.120 -0.000 0.000 0.295 184 V C -0.141 175.889 176.094 -0.107 0.000 1.029 184 V CA -0.990 61.170 62.300 -0.233 0.000 0.874 184 V CB 1.843 33.474 31.823 -0.321 0.000 0.985 184 V HN 0.485 nan 8.190 nan 0.000 0.438 185 E N 3.914 124.083 120.200 -0.051 0.000 2.183 185 E HA 0.532 4.882 4.350 -0.000 0.000 0.271 185 E C -1.019 175.583 176.600 0.005 0.000 0.919 185 E CA -0.768 55.627 56.400 -0.007 0.000 0.781 185 E CB 1.643 31.357 29.700 0.024 0.000 1.140 185 E HN 0.634 nan 8.360 nan 0.000 0.402 186 I N 5.397 125.982 120.570 0.025 0.000 2.452 186 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 186 I C 1.047 177.221 176.117 0.095 0.000 1.079 186 I CA -0.015 61.308 61.300 0.037 0.000 1.387 186 I CB 1.333 39.363 38.000 0.050 0.000 1.404 186 I HN 0.543 nan 8.210 nan 0.000 0.522 187 V N 6.698 126.660 119.914 0.080 0.000 2.922 187 V HA 0.459 4.579 4.120 -0.000 0.000 0.242 187 V C 0.635 176.846 176.094 0.194 0.000 1.094 187 V CA 0.970 63.372 62.300 0.170 0.000 1.106 187 V CB 0.738 32.651 31.823 0.151 0.000 0.799 187 V HN 0.756 nan 8.190 nan 0.000 0.474 188 A N -0.751 122.021 122.820 -0.082 0.000 2.572 188 A HA 0.598 4.918 4.320 -0.000 0.000 0.295 188 A C -1.985 175.429 177.584 -0.284 0.000 1.072 188 A CA -0.437 51.350 52.037 -0.415 0.000 0.691 188 A CB 1.306 19.469 19.000 -1.394 0.000 1.291 188 A HN 0.496 nan 8.150 nan 0.000 0.404 189 W N 4.012 125.116 121.300 -0.328 0.000 2.411 189 W HA 0.631 5.291 4.660 -0.001 0.000 0.317 189 W C -2.318 174.058 176.519 -0.239 0.000 1.030 189 W CA -0.559 56.678 57.345 -0.180 0.000 1.239 189 W CB 1.183 30.655 29.460 0.021 0.000 1.304 189 W HN 0.622 nan 8.180 nan 0.000 0.437 190 L N 6.390 127.231 121.223 -0.637 0.000 2.346 190 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 190 L C -0.392 176.255 176.870 -0.372 0.000 1.006 190 L CA -0.721 53.856 54.840 -0.438 0.000 0.817 190 L CB 1.938 43.680 42.059 -0.527 0.000 1.272 190 L HN 0.230 nan 8.230 nan 0.000 0.421 191 C N 3.926 123.128 119.300 -0.163 0.000 2.303 191 C HA 0.745 5.205 4.460 -0.000 0.000 0.326 191 C C 0.004 174.777 174.990 -0.362 0.000 1.285 191 C CA -0.593 58.274 59.018 -0.252 0.000 1.675 191 C CB 0.742 28.359 27.740 -0.204 0.000 2.289 191 C HN 0.464 nan 8.230 nan 0.000 0.512 192 L N 2.698 123.654 121.223 -0.446 0.000 2.323 192 L HA 1.002 5.342 4.340 -0.000 0.000 0.265 192 L C 0.407 177.091 176.870 -0.310 0.000 1.012 192 L CA 0.170 54.838 54.840 -0.287 0.000 0.820 192 L CB 1.706 43.609 42.059 -0.259 0.000 1.334 192 L HN 0.965 nan 8.230 nan 0.000 0.427 193 G N 0.094 108.872 108.800 -0.038 0.000 2.402 193 G HA2 0.384 4.344 3.960 -0.000 0.000 0.301 193 G HA3 0.384 4.344 3.960 -0.000 0.000 0.301 193 G C -1.489 173.488 174.900 0.129 0.000 1.615 193 G CA -0.845 44.276 45.100 0.036 0.000 0.889 193 G HN 0.143 nan 8.290 nan 0.000 0.647 194 F N 0.003 120.034 119.950 0.134 0.000 2.545 194 F HA 0.487 5.014 4.527 -0.000 0.000 0.348 194 F C 1.282 177.145 175.800 0.105 0.000 1.163 194 F CA 0.626 58.685 58.000 0.098 0.000 1.331 194 F CB 1.314 40.349 39.000 0.057 0.000 1.138 194 F HN 0.546 nan 8.300 nan 0.000 0.602 195 V N -1.219 118.869 119.914 0.290 0.000 3.087 195 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 195 V C -1.094 175.064 176.094 0.107 0.000 1.187 195 V CA -1.016 61.371 62.300 0.144 0.000 0.999 195 V CB 2.080 33.941 31.823 0.063 0.000 1.049 195 V HN 0.698 nan 8.190 nan 0.000 0.431 196 D N 0.374 120.806 120.400 0.053 0.000 2.513 196 D HA 0.266 4.905 4.640 -0.000 0.000 0.222 196 D C 0.350 176.652 176.300 0.004 0.000 1.210 196 D CA -0.184 53.832 54.000 0.027 0.000 0.825 196 D CB 0.283 41.089 40.800 0.009 0.000 1.037 196 D HN 0.874 nan 8.370 nan 0.000 0.506 197 R N -0.210 120.288 120.500 -0.004 0.000 2.604 197 R HA 0.709 5.048 4.340 -0.000 0.000 0.270 197 R C -1.742 174.538 176.300 -0.032 0.000 1.052 197 R CA -0.914 55.165 56.100 -0.035 0.000 0.902 197 R CB 1.221 31.482 30.300 -0.066 0.000 1.233 197 R HN -0.010 nan 8.270 nan 0.000 0.455 198 L N 2.027 123.229 121.223 -0.036 0.000 2.424 198 L HA 0.485 4.825 4.340 -0.000 0.000 0.258 198 L C -0.963 175.904 176.870 -0.004 0.000 0.995 198 L CA -1.313 53.535 54.840 0.015 0.000 0.821 198 L CB 2.393 44.483 42.059 0.052 0.000 1.383 198 L HN 0.555 nan 8.230 nan 0.000 0.410 199 Y N 0.783 121.076 120.300 -0.011 0.000 2.397 199 Y HA 0.009 4.559 4.550 -0.000 0.000 0.335 199 Y C 1.336 177.234 175.900 -0.003 0.000 1.213 199 Y CA 0.366 58.461 58.100 -0.008 0.000 1.391 199 Y CB 0.848 39.303 38.460 -0.009 0.000 1.293 199 Y HN 0.549 nan 8.280 nan 0.000 0.557 200 Q N 1.233 121.118 119.800 0.143 0.000 2.424 200 Q HA 0.003 4.342 4.340 -0.000 0.000 0.204 200 Q C -0.404 175.647 176.000 0.085 0.000 0.933 200 Q CA 0.553 56.406 55.803 0.082 0.000 0.929 200 Q CB 0.350 29.116 28.738 0.045 0.000 1.037 200 Q HN 0.711 nan 8.270 nan 0.000 0.511 201 E N -0.405 119.868 120.200 0.121 0.000 2.429 201 E HA 0.437 4.786 4.350 -0.000 0.000 0.276 201 E C -2.907 173.719 176.600 0.043 0.000 0.953 201 E CA -2.685 53.755 56.400 0.067 0.000 0.787 201 E CB 1.307 31.040 29.700 0.055 0.000 1.307 201 E HN -0.303 nan 8.360 nan 0.000 0.458 202 P HA -0.089 nan 4.420 nan 0.000 0.261 202 P C 0.030 177.240 177.300 -0.150 0.000 1.173 202 P CA 0.413 63.474 63.100 -0.064 0.000 0.760 202 P CB 0.572 32.246 31.700 -0.043 0.000 0.783 203 E N 2.122 122.126 120.200 -0.327 0.000 2.110 203 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 203 E C 1.416 177.843 176.600 -0.289 0.000 0.988 203 E CA 1.054 57.093 56.400 -0.602 0.000 0.804 203 E CB -0.175 29.045 29.700 -0.801 0.000 0.745 203 E HN 0.259 nan 8.360 nan 0.000 0.458 204 L N 0.404 121.527 121.223 -0.167 0.000 2.131 204 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 204 L C 2.217 179.109 176.870 0.036 0.000 1.092 204 L CA 1.745 56.554 54.840 -0.051 0.000 0.759 204 L CB -0.664 41.389 42.059 -0.010 0.000 0.903 204 L HN 0.158 nan 8.230 nan 0.000 0.435 205 A N -1.005 121.817 122.820 0.003 0.000 1.897 205 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 205 A C 2.473 180.070 177.584 0.022 0.000 1.181 205 A CA 1.295 53.347 52.037 0.025 0.000 0.620 205 A CB -0.789 18.218 19.000 0.012 0.000 0.821 205 A HN 0.347 nan 8.150 nan 0.000 0.443 206 A N -0.152 122.668 122.820 0.000 0.000 1.972 206 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 206 A C 1.895 179.503 177.584 0.039 0.000 1.169 206 A CA 1.672 53.730 52.037 0.035 0.000 0.635 206 A CB -0.325 18.721 19.000 0.077 0.000 0.810 206 A HN 0.492 nan 8.150 nan 0.000 0.446 207 K N -1.140 119.270 120.400 0.017 0.000 2.437 207 K HA 0.277 4.597 4.320 -0.000 0.000 0.198 207 K C 0.752 177.400 176.600 0.080 0.000 1.024 207 K CA 0.370 56.680 56.287 0.038 0.000 1.148 207 K CB -0.031 32.469 32.500 0.001 0.000 0.860 207 K HN 0.593 nan 8.250 nan 0.000 0.515 208 G N 1.196 110.043 108.800 0.079 0.000 2.221 208 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.265 208 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.265 208 G C 0.286 175.258 174.900 0.121 0.000 1.041 208 G CA 0.233 45.380 45.100 0.078 0.000 0.807 208 G HN 0.581 nan 8.290 nan 0.000 0.502 209 W N -0.171 121.102 121.300 -0.045 0.000 2.539 209 W HA 0.304 4.965 4.660 0.002 0.000 0.299 209 W C 0.900 177.403 176.519 -0.025 0.000 1.165 209 W CA 1.116 58.433 57.345 -0.046 0.000 1.400 209 W CB 0.409 29.828 29.460 -0.069 0.000 1.123 209 W HN 0.222 nan 8.180 nan 0.000 0.533 210 R N 0.749 121.316 120.500 0.111 0.000 2.604 210 R HA 0.157 4.497 4.340 -0.000 0.000 0.270 210 R C -0.502 175.821 176.300 0.038 0.000 1.052 210 R CA -0.714 55.395 56.100 0.016 0.000 0.902 210 R CB 2.239 32.576 30.300 0.062 0.000 1.233 210 R HN -0.118 nan 8.270 nan 0.000 0.455 211 Q N 1.213 121.016 119.800 0.005 0.000 2.169 211 Q HA 0.347 4.686 4.340 -0.000 0.000 0.234 211 Q C -0.335 175.665 176.000 0.001 0.000 0.980 211 Q CA -0.870 54.936 55.803 0.005 0.000 0.941 211 Q CB 0.921 29.656 28.738 -0.006 0.000 1.199 211 Q HN 0.317 nan 8.270 nan 0.000 0.496 212 R N 0.509 121.007 120.500 -0.004 0.000 2.401 212 R HA 0.207 4.547 4.340 -0.000 0.000 0.299 212 R C -0.522 175.767 176.300 -0.018 0.000 1.064 212 R CA 0.119 56.212 56.100 -0.012 0.000 1.000 212 R CB -0.264 30.027 30.300 -0.015 0.000 0.973 212 R HN 0.476 nan 8.270 nan 0.000 0.438 213 L N 7.113 128.322 121.223 -0.023 0.000 2.397 213 L HA 0.315 4.655 4.340 -0.000 0.000 0.271 213 L C -1.623 175.222 176.870 -0.042 0.000 1.148 213 L CA -2.003 52.819 54.840 -0.031 0.000 0.825 213 L CB 0.755 42.795 42.059 -0.032 0.000 1.117 213 L HN 0.574 nan 8.230 nan 0.000 0.456 214 P HA -0.015 nan 4.420 nan 0.000 0.265 214 P C 0.441 177.695 177.300 -0.076 0.000 1.222 214 P CA -0.302 62.766 63.100 -0.054 0.000 0.767 214 P CB 0.737 32.406 31.700 -0.051 0.000 0.801 215 L N 5.089 126.267 121.223 -0.076 0.000 2.079 215 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 215 L C 2.090 178.881 176.870 -0.130 0.000 1.081 215 L CA 1.830 56.612 54.840 -0.096 0.000 0.752 215 L CB -0.951 41.061 42.059 -0.079 0.000 0.896 215 L HN 0.446 nan 8.230 nan 0.000 0.433 216 E N -1.368 118.766 120.200 -0.111 0.000 2.209 216 E HA -0.280 4.069 4.350 -0.000 0.000 0.196 216 E C 1.238 177.733 176.600 -0.174 0.000 0.993 216 E CA 1.672 57.998 56.400 -0.124 0.000 0.819 216 E CB -0.620 29.029 29.700 -0.084 0.000 0.745 216 E HN 0.514 nan 8.360 nan 0.000 0.477 217 D N 0.871 121.171 120.400 -0.167 0.000 2.269 217 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 217 D C 1.873 177.948 176.300 -0.374 0.000 0.963 217 D CA 0.691 54.573 54.000 -0.196 0.000 0.864 217 D CB 0.001 40.729 40.800 -0.120 0.000 0.936 217 D HN 0.296 nan 8.370 nan 0.000 0.505 218 L N -0.182 120.809 121.223 -0.386 0.000 2.607 218 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 218 L C 0.110 176.542 176.870 -0.730 0.000 1.123 218 L CA -0.012 54.517 54.840 -0.518 0.000 0.890 218 L CB 0.494 42.393 42.059 -0.267 0.000 1.103 218 L HN -0.229 nan 8.230 nan 0.000 0.468 219 V N 0.386 119.909 119.914 -0.652 0.000 2.398 219 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 219 V C -0.404 175.353 176.094 -0.562 0.000 1.026 219 V CA -0.357 61.639 62.300 -0.507 0.000 0.868 219 V CB 1.290 32.967 31.823 -0.244 0.000 0.982 219 V HN -0.087 nan 8.190 nan 0.000 0.443 220 F N 1.844 121.707 119.950 -0.144 0.000 2.556 220 F HA 0.613 5.138 4.527 -0.003 0.000 0.327 220 F C 0.447 176.206 175.800 -0.068 0.000 1.059 220 F CA -1.226 56.688 58.000 -0.142 0.000 0.953 220 F CB 1.632 40.506 39.000 -0.210 0.000 1.227 220 F HN 0.348 nan 8.300 nan 0.000 0.478 221 E N 1.780 122.081 120.200 0.168 0.000 2.114 221 E HA 0.252 4.602 4.350 -0.000 0.000 0.266 221 E C -0.040 176.605 176.600 0.075 0.000 0.896 221 E CA -0.156 56.297 56.400 0.088 0.000 0.750 221 E CB 1.602 31.333 29.700 0.053 0.000 1.121 221 E HN 0.580 nan 8.360 nan 0.000 0.413 222 E N 0.571 120.816 120.200 0.074 0.000 5.171 222 E HA -0.214 4.136 4.350 -0.000 0.000 0.184 222 E C 0.496 177.136 176.600 0.067 0.000 1.101 222 E CA 2.024 58.460 56.400 0.061 0.000 2.026 222 E CB -1.143 28.580 29.700 0.039 0.000 1.810 222 E HN 0.685 nan 8.360 nan 0.000 0.414 223 G N -1.063 107.772 108.800 0.057 0.000 2.659 223 G HA2 0.413 4.373 3.960 -0.000 0.000 0.296 223 G HA3 0.413 4.373 3.960 -0.000 0.000 0.296 223 G C -1.340 173.541 174.900 -0.032 0.000 1.369 223 G CA -0.173 44.954 45.100 0.045 0.000 0.937 223 G HN 0.092 nan 8.290 nan 0.000 0.485 224 W N 1.278 122.437 121.300 -0.235 0.000 2.264 224 W HA 0.371 5.031 4.660 -0.000 0.000 0.331 224 W C 1.125 177.141 176.519 -0.838 0.000 1.364 224 W CA 1.872 58.875 57.345 -0.570 0.000 1.253 224 W CB 0.565 29.837 29.460 -0.313 0.000 1.215 224 W HN 1.581 nan 8.180 nan 0.000 0.561 225 G N 3.198 110.586 108.800 -2.353 0.000 2.205 225 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 225 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 225 G C -0.359 174.216 174.900 -0.542 0.000 0.980 225 G CA 0.228 44.556 45.100 -1.285 0.000 0.632 225 G HN 0.548 nan 8.290 nan 0.000 0.533 226 V N 2.604 122.269 119.914 -0.416 0.000 2.432 226 V HA 0.622 4.742 4.120 -0.000 0.000 0.275 226 V C 0.912 177.038 176.094 0.053 0.000 1.043 226 V CA -0.773 61.465 62.300 -0.103 0.000 0.925 226 V CB 1.441 33.227 31.823 -0.062 0.000 0.985 226 V HN 0.325 nan 8.190 nan 0.000 0.466 227 R N 0.000 120.534 120.500 0.056 0.000 2.786 227 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 227 R CA 0.000 56.142 56.100 0.070 0.000 0.921 227 R CB 0.000 30.327 30.300 0.044 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535