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 3iqz_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.689 174.700 -0.019 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 V N 3.284 123.178 119.914 -0.033 0.000 2.483 3 V HA 0.819 4.938 4.120 -0.001 0.000 0.297 3 V C 0.642 176.705 176.094 -0.053 0.000 1.027 3 V CA -0.558 61.712 62.300 -0.051 0.000 0.855 3 V CB 1.312 33.092 31.823 -0.073 0.000 0.995 3 V HN 1.267 nan 8.190 nan 0.000 0.424 4 A N 5.542 128.347 122.820 -0.025 0.000 2.363 4 A HA 0.694 5.013 4.320 -0.001 0.000 0.270 4 A C -0.004 177.549 177.584 -0.053 0.000 1.121 4 A CA -0.280 51.762 52.037 0.007 0.000 0.800 4 A CB 0.410 19.484 19.000 0.124 0.000 1.052 4 A HN 0.795 nan 8.150 nan 0.000 0.493 5 K N 0.542 120.873 120.400 -0.115 0.000 2.316 5 K HA 0.738 5.057 4.320 -0.001 0.000 0.251 5 K C -0.777 175.708 176.600 -0.193 0.000 0.934 5 K CA -0.459 55.731 56.287 -0.162 0.000 0.802 5 K CB 2.487 34.635 32.500 -0.587 0.000 1.171 5 K HN 0.879 nan 8.250 nan 0.000 0.426 6 A N 2.635 125.478 122.820 0.040 0.000 2.594 6 A HA 0.662 4.981 4.320 -0.001 0.000 0.295 6 A C -1.352 176.170 177.584 -0.104 0.000 1.071 6 A CA -0.755 51.033 52.037 -0.416 0.000 0.685 6 A CB 0.980 19.244 19.000 -1.225 0.000 1.285 6 A HN 0.662 nan 8.150 nan 0.000 0.405 7 I N 1.095 121.482 120.570 -0.304 0.000 2.404 7 I HA 0.461 4.630 4.170 -0.001 0.000 0.293 7 I C -1.269 174.629 176.117 -0.365 0.000 0.992 7 I CA -0.328 60.856 61.300 -0.193 0.000 1.149 7 I CB 1.563 39.481 38.000 -0.138 0.000 1.315 7 I HN 0.539 nan 8.210 nan 0.000 0.446 8 F N 6.253 126.095 119.950 -0.179 0.000 2.420 8 F HA 0.550 5.077 4.527 -0.001 0.000 0.342 8 F C 0.161 175.891 175.800 -0.117 0.000 1.113 8 F CA -0.515 57.383 58.000 -0.170 0.000 1.059 8 F CB 1.222 40.068 39.000 -0.256 0.000 1.128 8 F HN 0.145 nan 8.300 nan 0.000 0.475 9 I N 3.735 124.344 120.570 0.065 0.000 2.406 9 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 9 I C -0.737 175.309 176.117 -0.119 0.000 0.999 9 I CA -0.807 60.506 61.300 0.022 0.000 1.124 9 I CB 1.655 39.740 38.000 0.141 0.000 1.289 9 I HN 0.470 nan 8.210 nan 0.000 0.441 10 K N 5.866 126.200 120.400 -0.110 0.000 2.450 10 K HA 0.625 4.945 4.320 -0.001 0.000 0.257 10 K C -1.556 174.967 176.600 -0.127 0.000 0.953 10 K CA -0.495 55.691 56.287 -0.169 0.000 0.844 10 K CB 1.888 34.331 32.500 -0.095 0.000 1.103 10 K HN 0.557 nan 8.250 nan 0.000 0.429 11 C N 2.032 121.222 119.300 -0.183 0.000 2.482 11 C HA 0.811 5.270 4.460 -0.001 0.000 0.317 11 C C 0.717 175.696 174.990 -0.018 0.000 1.197 11 C CA -0.446 58.554 59.018 -0.029 0.000 1.432 11 C CB 0.527 28.335 27.740 0.114 0.000 2.062 11 C HN 1.116 nan 8.230 nan 0.000 0.471 12 G N 3.569 112.378 108.800 0.015 0.000 2.741 12 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.222 12 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.222 12 G C -1.072 173.833 174.900 0.009 0.000 1.364 12 G CA -0.127 44.989 45.100 0.027 0.000 0.866 12 G HN 1.015 nan 8.290 nan 0.000 0.555 13 N N -1.435 117.282 118.700 0.029 0.000 2.287 13 N HA 0.718 5.458 4.740 -0.001 0.000 0.289 13 N C -1.150 174.397 175.510 0.063 0.000 1.066 13 N CA -0.729 52.341 53.050 0.034 0.000 0.841 13 N CB 1.470 39.981 38.487 0.040 0.000 1.599 13 N HN 0.624 nan 8.380 nan 0.000 0.476 14 L N 1.285 122.549 121.223 0.069 0.000 2.350 14 L HA 0.605 4.944 4.340 -0.001 0.000 0.260 14 L C 1.611 178.554 176.870 0.122 0.000 1.015 14 L CA -0.441 54.462 54.840 0.105 0.000 0.821 14 L CB 1.612 43.732 42.059 0.102 0.000 1.370 14 L HN 0.800 nan 8.230 nan 0.000 0.416 15 G N 0.206 109.100 108.800 0.157 0.000 2.442 15 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 15 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 15 G C 0.996 176.068 174.900 0.286 0.000 1.141 15 G CA 1.509 46.733 45.100 0.206 0.000 0.763 15 G HN 0.635 nan 8.290 nan 0.000 0.554 16 T N 1.020 115.741 114.554 0.279 0.000 2.942 16 T HA -0.077 4.273 4.350 -0.001 0.000 0.265 16 T C 2.858 177.627 174.700 0.115 0.000 1.062 16 T CA 1.623 63.910 62.100 0.311 0.000 1.139 16 T CB -0.207 68.840 68.868 0.299 0.000 0.883 16 T HN 0.520 nan 8.240 nan 0.000 0.468 17 S N 1.546 117.297 115.700 0.085 0.000 2.436 17 S HA 0.031 4.501 4.470 -0.001 0.000 0.228 17 S C 2.089 176.660 174.600 -0.049 0.000 1.014 17 S CA 0.582 58.792 58.200 0.017 0.000 0.950 17 S CB -0.570 62.628 63.200 -0.003 0.000 0.784 17 S HN 0.510 nan 8.310 nan 0.000 0.504 18 M N 0.019 119.604 119.600 -0.024 0.000 2.229 18 M HA 0.128 4.607 4.480 -0.001 0.000 0.264 18 M C 1.596 177.815 176.300 -0.135 0.000 1.063 18 M CA 1.456 56.721 55.300 -0.057 0.000 1.114 18 M CB -0.106 32.493 32.600 -0.002 0.000 1.387 18 M HN 0.240 nan 8.290 nan 0.000 0.420 19 M N -0.111 119.374 119.600 -0.191 0.000 2.331 19 M HA 0.122 4.601 4.480 -0.001 0.000 0.266 19 M C 1.872 177.932 176.300 -0.399 0.000 1.055 19 M CA 0.312 55.409 55.300 -0.338 0.000 1.048 19 M CB -0.077 32.179 32.600 -0.574 0.000 1.460 19 M HN 0.528 nan 8.290 nan 0.000 0.519 20 M N 0.633 120.037 119.600 -0.327 0.000 2.082 20 M HA -0.227 4.252 4.480 -0.001 0.000 0.258 20 M C 1.345 177.313 176.300 -0.553 0.000 1.069 20 M CA 2.420 57.539 55.300 -0.301 0.000 1.102 20 M CB -1.338 31.203 32.600 -0.099 0.000 1.336 20 M HN 0.134 nan 8.290 nan 0.000 0.404 21 D N 0.886 120.722 120.400 -0.940 0.000 2.144 21 D HA -0.174 4.465 4.640 -0.001 0.000 0.200 21 D C 1.945 177.921 176.300 -0.539 0.000 0.978 21 D CA 1.611 54.861 54.000 -1.249 0.000 0.833 21 D CB -0.618 39.213 40.800 -1.614 0.000 0.961 21 D HN 0.554 nan 8.370 nan 0.000 0.470 22 M N 0.095 119.470 119.600 -0.375 0.000 2.394 22 M HA 0.044 4.523 4.480 -0.001 0.000 0.264 22 M C 2.284 178.507 176.300 -0.128 0.000 1.073 22 M CA 0.627 55.809 55.300 -0.197 0.000 1.111 22 M CB -0.117 32.377 32.600 -0.177 0.000 1.401 22 M HN -0.045 nan 8.290 nan 0.000 0.448 23 L N 0.036 121.160 121.223 -0.165 0.000 2.456 23 L HA -0.110 4.229 4.340 -0.001 0.000 0.224 23 L C 1.811 178.739 176.870 0.097 0.000 1.148 23 L CA 0.567 55.372 54.840 -0.058 0.000 0.825 23 L CB -0.361 41.635 42.059 -0.105 0.000 0.937 23 L HN 0.377 nan 8.230 nan 0.000 0.450 24 L N -1.335 119.914 121.223 0.043 0.000 2.585 24 L HA 0.148 4.487 4.340 -0.001 0.000 0.226 24 L C 0.215 177.007 176.870 -0.131 0.000 1.113 24 L CA 0.198 55.081 54.840 0.073 0.000 0.876 24 L CB 0.171 42.318 42.059 0.147 0.000 1.072 24 L HN 0.087 nan 8.230 nan 0.000 0.468 25 D N 0.257 120.641 120.400 -0.025 0.000 3.118 25 D HA -0.023 4.616 4.640 -0.001 0.000 0.286 25 D C 1.274 177.577 176.300 0.005 0.000 1.255 25 D CA 0.043 54.005 54.000 -0.063 0.000 0.748 25 D CB 0.544 41.320 40.800 -0.041 0.000 1.332 25 D HN 0.150 nan 8.370 nan 0.000 0.575 26 E N 0.459 120.701 120.200 0.070 0.000 2.265 26 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 26 E C 0.749 177.367 176.600 0.031 0.000 0.996 26 E CA 0.674 57.107 56.400 0.054 0.000 0.832 26 E CB 0.109 29.862 29.700 0.088 0.000 0.756 26 E HN 0.344 nan 8.360 nan 0.000 0.491 27 R N -0.353 120.166 120.500 0.031 0.000 2.543 27 R HA 0.379 4.718 4.340 -0.001 0.000 0.323 27 R C 0.554 176.852 176.300 -0.003 0.000 1.002 27 R CA 0.395 56.503 56.100 0.013 0.000 1.106 27 R CB 0.743 31.054 30.300 0.018 0.000 1.280 27 R HN 0.214 nan 8.270 nan 0.000 0.549 28 A N 2.253 125.064 122.820 -0.014 0.000 2.816 28 A HA -0.225 4.094 4.320 -0.001 0.000 0.270 28 A C 0.629 178.190 177.584 -0.037 0.000 1.413 28 A CA 1.622 53.639 52.037 -0.033 0.000 0.866 28 A CB -1.737 17.245 19.000 -0.031 0.000 1.032 28 A HN 0.602 nan 8.150 nan 0.000 0.642 29 D N -1.127 119.257 120.400 -0.027 0.000 2.363 29 D HA 0.158 4.798 4.640 -0.001 0.000 0.214 29 D C 0.540 176.819 176.300 -0.036 0.000 1.093 29 D CA -0.074 53.911 54.000 -0.025 0.000 0.837 29 D CB -0.134 40.661 40.800 -0.007 0.000 0.948 29 D HN 0.632 nan 8.370 nan 0.000 0.507 30 R N 0.871 121.332 120.500 -0.064 0.000 2.347 30 R HA 0.213 4.553 4.340 -0.001 0.000 0.304 30 R C 0.329 176.576 176.300 -0.089 0.000 1.072 30 R CA 0.045 56.097 56.100 -0.080 0.000 0.980 30 R CB 0.784 31.000 30.300 -0.140 0.000 0.986 30 R HN 0.209 nan 8.270 nan 0.000 0.448 31 E N 1.247 121.409 120.200 -0.063 0.000 2.479 31 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 31 E C 0.143 176.701 176.600 -0.070 0.000 1.049 31 E CA 0.245 56.607 56.400 -0.063 0.000 0.870 31 E CB 0.341 30.017 29.700 -0.039 0.000 0.944 31 E HN 0.580 nan 8.360 nan 0.000 0.492 32 D N 0.597 120.951 120.400 -0.077 0.000 2.402 32 D HA -0.000 4.639 4.640 -0.001 0.000 0.216 32 D C 0.365 176.607 176.300 -0.097 0.000 1.128 32 D CA -0.072 53.890 54.000 -0.063 0.000 0.833 32 D CB 0.329 41.116 40.800 -0.023 0.000 0.971 32 D HN 0.024 nan 8.370 nan 0.000 0.503 33 V N -3.361 116.439 119.914 -0.190 0.000 3.049 33 V HA 0.727 4.846 4.120 -0.001 0.000 0.309 33 V C -1.278 174.541 176.094 -0.458 0.000 1.148 33 V CA -0.968 61.128 62.300 -0.340 0.000 0.990 33 V CB 2.430 33.930 31.823 -0.538 0.000 1.039 33 V HN 0.056 nan 8.190 nan 0.000 0.430 34 E N 2.052 121.967 120.200 -0.473 0.000 2.304 34 E HA 0.643 4.993 4.350 -0.001 0.000 0.277 34 E C -2.125 174.453 176.600 -0.036 0.000 0.898 34 E CA -0.590 55.633 56.400 -0.296 0.000 0.764 34 E CB 2.306 32.003 29.700 -0.005 0.000 1.216 34 E HN 0.723 nan 8.360 nan 0.000 0.419 35 F N 2.268 122.303 119.950 0.142 0.000 2.561 35 F HA 0.638 5.165 4.527 -0.001 0.000 0.321 35 F C 0.441 176.175 175.800 -0.111 0.000 1.065 35 F CA -1.326 56.737 58.000 0.106 0.000 0.934 35 F CB 1.744 40.815 39.000 0.117 0.000 1.215 35 F HN 0.133 nan 8.300 nan 0.000 0.471 36 R N 1.343 121.839 120.500 -0.007 0.000 2.740 36 R HA 0.743 5.083 4.340 -0.001 0.000 0.282 36 R C -1.516 174.773 176.300 -0.018 0.000 0.969 36 R CA -1.033 54.955 56.100 -0.187 0.000 0.918 36 R CB 2.349 32.338 30.300 -0.518 0.000 1.175 36 R HN 0.426 nan 8.270 nan 0.000 0.464 37 V N 2.558 122.448 119.914 -0.040 0.000 2.577 37 V HA 0.513 4.632 4.120 -0.001 0.000 0.303 37 V C -0.245 175.828 176.094 -0.035 0.000 1.042 37 V CA -0.843 61.454 62.300 -0.006 0.000 0.872 37 V CB 2.013 33.808 31.823 -0.047 0.000 0.998 37 V HN 0.613 nan 8.190 nan 0.000 0.423 38 V N 1.532 121.435 119.914 -0.019 0.000 3.040 38 V HA 1.155 5.275 4.120 -0.001 0.000 0.312 38 V C -0.023 176.066 176.094 -0.009 0.000 1.115 38 V CA -0.208 62.078 62.300 -0.022 0.000 0.998 38 V CB 1.792 33.600 31.823 -0.025 0.000 1.042 38 V HN 1.236 nan 8.190 nan 0.000 0.433 39 G N 0.442 109.238 108.800 -0.007 0.000 2.523 39 G HA2 0.574 4.533 3.960 -0.001 0.000 0.291 39 G HA3 0.574 4.533 3.960 -0.001 0.000 0.291 39 G C -0.307 174.597 174.900 0.006 0.000 1.450 39 G CA 0.134 45.233 45.100 -0.002 0.000 0.790 39 G HN 1.608 nan 8.290 nan 0.000 0.496 40 T N -2.059 112.505 114.554 0.016 0.000 3.293 40 T HA 0.556 4.905 4.350 -0.001 0.000 0.276 40 T C 0.980 175.688 174.700 0.014 0.000 1.003 40 T CA 0.896 63.007 62.100 0.019 0.000 0.916 40 T CB -0.037 68.852 68.868 0.034 0.000 1.134 40 T HN 2.067 nan 8.240 nan 0.000 0.530 41 S N 1.316 117.018 115.700 0.003 0.000 3.762 41 S HA -0.304 4.166 4.470 -0.001 0.000 0.627 41 S C 1.533 176.138 174.600 0.007 0.000 2.389 41 S CA 2.074 60.275 58.200 0.001 0.000 3.978 41 S CB -1.421 61.781 63.200 0.002 0.000 0.234 41 S HN 1.541 nan 8.310 nan 0.000 0.960 42 V N 0.383 120.304 119.914 0.012 0.000 2.970 42 V HA 0.298 4.418 4.120 -0.001 0.000 0.260 42 V C 0.930 177.042 176.094 0.029 0.000 1.100 42 V CA 1.803 64.115 62.300 0.019 0.000 1.122 42 V CB -0.794 31.040 31.823 0.018 0.000 0.721 42 V HN 0.506 nan 8.190 nan 0.000 0.483 43 K N 2.036 122.454 120.400 0.030 0.000 2.339 43 K HA 0.479 4.799 4.320 -0.001 0.000 0.286 43 K C 0.323 176.956 176.600 0.055 0.000 1.050 43 K CA 0.307 56.617 56.287 0.038 0.000 0.956 43 K CB 1.020 33.539 32.500 0.032 0.000 0.990 43 K HN 0.615 nan 8.250 nan 0.000 0.475 44 M N -0.018 119.621 119.600 0.065 0.000 2.687 44 M HA 0.125 4.604 4.480 -0.001 0.000 0.413 44 M C -0.492 175.855 176.300 0.078 0.000 1.216 44 M CA -0.741 54.614 55.300 0.092 0.000 0.871 44 M CB 0.373 33.041 32.600 0.112 0.000 1.481 44 M HN 0.317 nan 8.290 nan 0.000 0.521 45 D N 0.885 121.319 120.400 0.056 0.000 2.361 45 D HA 0.159 4.798 4.640 -0.001 0.000 0.239 45 D C -1.980 174.342 176.300 0.037 0.000 1.200 45 D CA -1.022 53.003 54.000 0.041 0.000 0.915 45 D CB 0.255 41.075 40.800 0.032 0.000 1.170 45 D HN -0.059 nan 8.370 nan 0.000 0.444 46 P HA -0.210 nan 4.420 nan 0.000 0.217 46 P C 1.115 178.426 177.300 0.018 0.000 1.162 46 P CA 1.715 64.823 63.100 0.014 0.000 0.901 46 P CB 0.131 31.834 31.700 0.006 0.000 0.793 47 E N -1.153 119.058 120.200 0.019 0.000 2.058 47 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 47 E C 2.202 178.819 176.600 0.027 0.000 0.997 47 E CA 1.377 57.788 56.400 0.020 0.000 0.801 47 E CB -1.326 28.384 29.700 0.017 0.000 0.746 47 E HN 0.249 nan 8.360 nan 0.000 0.450 48 C N -0.156 119.164 119.300 0.034 0.000 2.446 48 C HA -0.061 4.398 4.460 -0.001 0.000 0.277 48 C C 2.670 177.697 174.990 0.061 0.000 1.275 48 C CA 0.347 59.391 59.018 0.044 0.000 1.727 48 C CB -0.739 27.029 27.740 0.046 0.000 2.010 48 C HN 0.236 nan 8.230 nan 0.000 0.486 49 V N 1.051 121.008 119.914 0.072 0.000 2.343 49 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 49 V C 2.491 178.621 176.094 0.060 0.000 1.051 49 V CA 2.373 64.730 62.300 0.096 0.000 1.036 49 V CB -0.822 31.047 31.823 0.077 0.000 0.654 49 V HN 0.645 nan 8.190 nan 0.000 0.451 50 E N 0.383 120.602 120.200 0.031 0.000 2.077 50 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 50 E C 2.205 178.823 176.600 0.030 0.000 0.989 50 E CA 1.417 57.829 56.400 0.021 0.000 0.800 50 E CB -0.233 29.474 29.700 0.012 0.000 0.746 50 E HN 0.566 nan 8.360 nan 0.000 0.452 51 A N 1.110 123.949 122.820 0.033 0.000 1.930 51 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 51 A C 2.378 179.984 177.584 0.037 0.000 1.175 51 A CA 1.672 53.727 52.037 0.030 0.000 0.627 51 A CB -0.697 18.319 19.000 0.026 0.000 0.815 51 A HN 0.426 nan 8.150 nan 0.000 0.443 52 A N -0.483 122.369 122.820 0.054 0.000 1.877 52 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 52 A C 2.201 179.824 177.584 0.066 0.000 1.186 52 A CA 1.826 53.903 52.037 0.066 0.000 0.620 52 A CB -0.960 18.104 19.000 0.107 0.000 0.822 52 A HN 0.414 nan 8.150 nan 0.000 0.443 53 V N 0.235 120.193 119.914 0.074 0.000 2.427 53 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 53 V C 2.360 178.477 176.094 0.039 0.000 1.051 53 V CA 2.124 64.461 62.300 0.062 0.000 1.048 53 V CB -0.877 30.972 31.823 0.043 0.000 0.666 53 V HN 0.609 nan 8.190 nan 0.000 0.456 54 E N -0.344 119.876 120.200 0.034 0.000 2.077 54 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 54 E C 2.289 178.901 176.600 0.020 0.000 0.989 54 E CA 1.430 57.846 56.400 0.028 0.000 0.800 54 E CB -0.217 29.498 29.700 0.025 0.000 0.746 54 E HN 0.524 nan 8.360 nan 0.000 0.452 55 M N 0.507 120.116 119.600 0.015 0.000 2.073 55 M HA -0.259 4.221 4.480 -0.001 0.000 0.258 55 M C 2.575 178.868 176.300 -0.012 0.000 1.070 55 M CA 1.767 57.068 55.300 0.002 0.000 1.103 55 M CB -0.454 32.146 32.600 -0.000 0.000 1.321 55 M HN 0.156 nan 8.290 nan 0.000 0.405 56 A N 0.493 123.306 122.820 -0.010 0.000 1.865 56 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 56 A C 2.057 179.610 177.584 -0.051 0.000 1.191 56 A CA 1.682 53.695 52.037 -0.039 0.000 0.623 56 A CB -1.086 17.899 19.000 -0.025 0.000 0.826 56 A HN 0.496 nan 8.150 nan 0.000 0.444 57 L N -0.607 120.609 121.223 -0.012 0.000 2.046 57 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 57 L C 2.199 179.091 176.870 0.037 0.000 1.077 57 L CA 1.415 56.269 54.840 0.023 0.000 0.747 57 L CB -0.811 41.295 42.059 0.078 0.000 0.896 57 L HN 0.313 nan 8.230 nan 0.000 0.432 58 D N 0.557 120.973 120.400 0.026 0.000 2.092 58 D HA -0.182 4.458 4.640 -0.001 0.000 0.193 58 D C 2.268 178.583 176.300 0.025 0.000 0.994 58 D CA 1.435 55.452 54.000 0.028 0.000 0.828 58 D CB -0.205 40.605 40.800 0.017 0.000 0.963 58 D HN 0.289 nan 8.370 nan 0.000 0.450 59 I N 1.204 121.773 120.570 -0.000 0.000 2.264 59 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 59 I C 2.416 178.561 176.117 0.047 0.000 1.111 59 I CA 1.014 62.311 61.300 -0.005 0.000 1.382 59 I CB -0.153 37.806 38.000 -0.069 0.000 1.060 59 I HN -0.074 nan 8.210 nan 0.000 0.418 60 A N 0.336 123.161 122.820 0.008 0.000 1.972 60 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 60 A C 2.165 179.816 177.584 0.113 0.000 1.169 60 A CA 1.541 53.568 52.037 -0.017 0.000 0.635 60 A CB -0.532 18.268 19.000 -0.333 0.000 0.810 60 A HN 0.474 nan 8.150 nan 0.000 0.446 61 E N -0.017 120.256 120.200 0.122 0.000 2.070 61 E HA -0.233 4.117 4.350 -0.001 0.000 0.197 61 E C 1.221 177.887 176.600 0.110 0.000 1.004 61 E CA 1.504 57.982 56.400 0.129 0.000 0.805 61 E CB -0.250 29.505 29.700 0.092 0.000 0.744 61 E HN 0.605 nan 8.360 nan 0.000 0.451 62 D N -0.390 120.073 120.400 0.105 0.000 2.216 62 D HA -0.049 4.590 4.640 -0.001 0.000 0.208 62 D C 1.650 178.035 176.300 0.141 0.000 0.960 62 D CA 0.346 54.407 54.000 0.101 0.000 0.861 62 D CB -0.245 40.607 40.800 0.086 0.000 0.985 62 D HN 0.043 nan 8.370 nan 0.000 0.493 63 F N 1.704 121.646 119.950 -0.013 0.000 2.186 63 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 63 F C 0.353 176.142 175.800 -0.019 0.000 1.090 63 F CA 0.947 58.929 58.000 -0.030 0.000 1.307 63 F CB 0.022 38.987 39.000 -0.060 0.000 1.019 63 F HN -0.138 nan 8.300 nan 0.000 0.489 64 E N 0.608 120.799 120.200 -0.015 0.000 2.246 64 E HA -0.194 4.155 4.350 -0.001 0.000 0.211 64 E C -2.314 174.168 176.600 -0.197 0.000 1.278 64 E CA 0.059 56.435 56.400 -0.041 0.000 0.694 64 E CB -1.679 27.991 29.700 -0.049 0.000 1.166 64 E HN 0.272 nan 8.360 nan 0.000 0.370 65 P HA 0.003 nan 4.420 nan 0.000 0.271 65 P C 0.212 177.477 177.300 -0.059 0.000 1.218 65 P CA -0.048 62.916 63.100 -0.227 0.000 0.780 65 P CB 0.743 32.347 31.700 -0.161 0.000 0.901 66 D N 0.807 121.158 120.400 -0.081 0.000 2.234 66 D HA 0.024 4.663 4.640 -0.001 0.000 0.205 66 D C 0.672 177.121 176.300 0.249 0.000 0.962 66 D CA 1.473 55.531 54.000 0.097 0.000 0.855 66 D CB 0.048 40.935 40.800 0.145 0.000 0.951 66 D HN 0.473 nan 8.370 nan 0.000 0.500 67 F N -1.201 118.778 119.950 0.048 0.000 2.741 67 F HA 0.560 5.086 4.527 -0.001 0.000 0.313 67 F C -1.622 174.138 175.800 -0.066 0.000 1.153 67 F CA -1.387 56.632 58.000 0.033 0.000 0.931 67 F CB 1.068 40.088 39.000 0.033 0.000 1.335 67 F HN -0.395 nan 8.300 nan 0.000 0.460 68 I N 2.295 122.959 120.570 0.157 0.000 2.545 68 I HA 0.567 4.737 4.170 -0.001 0.000 0.292 68 I C -1.201 174.953 176.117 0.062 0.000 1.040 68 I CA -1.294 59.983 61.300 -0.039 0.000 1.068 68 I CB 2.239 40.214 38.000 -0.041 0.000 1.251 68 I HN 0.498 nan 8.210 nan 0.000 0.424 69 V N 5.874 125.710 119.914 -0.130 0.000 2.398 69 V HA 0.293 4.413 4.120 -0.001 0.000 0.286 69 V C -0.969 175.183 176.094 0.097 0.000 1.026 69 V CA -0.724 61.572 62.300 -0.008 0.000 0.868 69 V CB 1.555 33.238 31.823 -0.234 0.000 0.982 69 V HN 0.512 nan 8.190 nan 0.000 0.443 70 Y N 3.301 123.649 120.300 0.080 0.000 2.331 70 Y HA 0.758 5.308 4.550 -0.001 0.000 0.338 70 Y C 0.333 176.307 175.900 0.124 0.000 0.992 70 Y CA -0.427 57.726 58.100 0.087 0.000 1.121 70 Y CB 1.699 40.202 38.460 0.072 0.000 1.184 70 Y HN 0.707 nan 8.280 nan 0.000 0.469 71 G N 2.660 111.146 108.800 -0.522 0.000 2.643 71 G HA2 0.651 4.610 3.960 -0.001 0.000 0.305 71 G HA3 0.651 4.610 3.960 -0.001 0.000 0.305 71 G C -0.864 173.806 174.900 -0.385 0.000 1.387 71 G CA -0.370 44.583 45.100 -0.245 0.000 0.982 71 G HN 1.203 nan 8.290 nan 0.000 0.501 72 G N 1.272 109.998 108.800 -0.124 0.000 2.324 72 G HA2 0.526 4.486 3.960 -0.001 0.000 0.293 72 G HA3 0.526 4.486 3.960 -0.001 0.000 0.293 72 G C -3.501 171.446 174.900 0.078 0.000 1.297 72 G CA -0.730 44.344 45.100 -0.043 0.000 0.853 72 G HN 0.587 nan 8.290 nan 0.000 0.535 73 P HA 0.242 nan 4.420 nan 0.000 0.271 73 P C 0.097 177.468 177.300 0.118 0.000 1.218 73 P CA 0.072 63.234 63.100 0.103 0.000 0.780 73 P CB 0.485 32.242 31.700 0.095 0.000 0.901 74 N N 2.766 121.523 118.700 0.095 0.000 2.584 74 N HA -0.156 4.584 4.740 -0.001 0.000 0.291 74 N C -1.668 173.887 175.510 0.075 0.000 1.203 74 N CA 0.054 53.145 53.050 0.070 0.000 0.735 74 N CB -0.715 37.800 38.487 0.047 0.000 0.936 74 N HN 0.251 nan 8.380 nan 0.000 0.549 75 P HA -0.106 nan 4.420 nan 0.000 0.220 75 P C 0.875 178.182 177.300 0.011 0.000 1.144 75 P CA 1.908 65.046 63.100 0.063 0.000 0.800 75 P CB 0.075 31.806 31.700 0.051 0.000 0.772 76 A N -1.252 121.567 122.820 -0.001 0.000 2.169 76 A HA 0.363 4.682 4.320 -0.001 0.000 0.212 76 A C 1.297 178.869 177.584 -0.021 0.000 1.153 76 A CA 0.426 52.451 52.037 -0.021 0.000 0.756 76 A CB -0.846 18.134 19.000 -0.032 0.000 0.813 76 A HN 0.232 nan 8.150 nan 0.000 0.471 77 A N 0.279 123.095 122.820 -0.007 0.000 2.327 77 A HA 0.498 4.817 4.320 -0.001 0.000 0.255 77 A C -1.093 176.485 177.584 -0.011 0.000 1.099 77 A CA -0.872 51.159 52.037 -0.010 0.000 0.801 77 A CB -0.043 18.963 19.000 0.010 0.000 1.062 77 A HN 0.150 nan 8.150 nan 0.000 0.496 78 P HA -0.076 nan 4.420 nan 0.000 0.216 78 P C 1.666 178.958 177.300 -0.014 0.000 1.153 78 P CA 1.904 64.995 63.100 -0.014 0.000 0.848 78 P CB -0.024 31.669 31.700 -0.011 0.000 0.787 79 G N 0.786 109.588 108.800 0.005 0.000 2.484 79 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.215 79 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.215 79 G C -0.781 174.099 174.900 -0.033 0.000 1.219 79 G CA 1.129 46.236 45.100 0.010 0.000 0.791 79 G HN 0.245 nan 8.290 nan 0.000 0.550 80 P HA -0.037 nan 4.420 nan 0.000 0.218 80 P C 2.085 179.288 177.300 -0.162 0.000 1.146 80 P CA 1.472 64.502 63.100 -0.116 0.000 0.813 80 P CB -0.019 31.723 31.700 0.070 0.000 0.778 81 S N -0.560 115.090 115.700 -0.083 0.000 2.383 81 S HA -0.138 4.331 4.470 -0.001 0.000 0.227 81 S C 1.884 176.433 174.600 -0.086 0.000 1.026 81 S CA 1.315 59.471 58.200 -0.073 0.000 0.981 81 S CB -0.511 62.663 63.200 -0.044 0.000 0.818 81 S HN 0.132 nan 8.310 nan 0.000 0.472 82 K N 2.295 122.645 120.400 -0.084 0.000 2.026 82 K HA 0.037 4.357 4.320 -0.001 0.000 0.208 82 K C 2.018 178.549 176.600 -0.114 0.000 1.048 82 K CA 1.409 57.651 56.287 -0.074 0.000 0.929 82 K CB -0.685 31.784 32.500 -0.050 0.000 0.713 82 K HN 0.227 nan 8.250 nan 0.000 0.439 83 A N 1.007 123.698 122.820 -0.215 0.000 1.883 83 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 83 A C 2.135 179.584 177.584 -0.224 0.000 1.186 83 A CA 1.837 53.686 52.037 -0.314 0.000 0.624 83 A CB -0.556 17.929 19.000 -0.859 0.000 0.822 83 A HN 0.367 nan 8.150 nan 0.000 0.444 84 R N -0.939 119.437 120.500 -0.207 0.000 2.091 84 R HA -0.171 4.169 4.340 -0.001 0.000 0.238 84 R C 2.256 178.527 176.300 -0.048 0.000 1.136 84 R CA 1.589 57.631 56.100 -0.097 0.000 0.959 84 R CB -0.270 29.991 30.300 -0.065 0.000 0.856 84 R HN 0.597 nan 8.270 nan 0.000 0.437 85 E N 0.896 121.065 120.200 -0.052 0.000 2.047 85 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 85 E C 1.940 178.532 176.600 -0.012 0.000 0.987 85 E CA 1.416 57.801 56.400 -0.025 0.000 0.799 85 E CB -0.053 29.632 29.700 -0.025 0.000 0.752 85 E HN 0.189 nan 8.360 nan 0.000 0.449 86 M N -0.339 119.249 119.600 -0.020 0.000 2.149 86 M HA -0.146 4.334 4.480 -0.001 0.000 0.261 86 M C 2.147 178.463 176.300 0.027 0.000 1.064 86 M CA 1.279 56.580 55.300 0.003 0.000 1.102 86 M CB -0.231 32.368 32.600 -0.003 0.000 1.369 86 M HN 0.134 nan 8.290 nan 0.000 0.408 87 L N -0.664 120.570 121.223 0.020 0.000 2.131 87 L HA -0.045 4.294 4.340 -0.001 0.000 0.206 87 L C 2.823 179.731 176.870 0.064 0.000 1.087 87 L CA 0.738 55.614 54.840 0.060 0.000 0.767 87 L CB -0.766 41.326 42.059 0.056 0.000 0.917 87 L HN 0.271 nan 8.230 nan 0.000 0.441 88 A N -0.124 122.719 122.820 0.037 0.000 1.933 88 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 88 A C 1.752 179.354 177.584 0.029 0.000 1.175 88 A CA 1.901 53.959 52.037 0.035 0.000 0.628 88 A CB -0.380 18.634 19.000 0.023 0.000 0.814 88 A HN 0.333 nan 8.150 nan 0.000 0.444 89 D N -0.148 120.267 120.400 0.025 0.000 2.347 89 D HA 0.036 4.676 4.640 -0.001 0.000 0.213 89 D C 1.379 177.691 176.300 0.020 0.000 0.985 89 D CA 0.852 54.862 54.000 0.018 0.000 0.879 89 D CB -0.120 40.687 40.800 0.012 0.000 0.919 89 D HN 0.525 nan 8.370 nan 0.000 0.526 90 S N 0.495 116.223 115.700 0.046 0.000 2.617 90 S HA 0.040 4.509 4.470 -0.001 0.000 0.259 90 S C 1.251 175.837 174.600 -0.023 0.000 1.301 90 S CA -0.501 57.732 58.200 0.054 0.000 0.984 90 S CB 1.132 64.442 63.200 0.183 0.000 0.954 90 S HN 0.238 nan 8.310 nan 0.000 0.572 91 E N -0.708 119.390 120.200 -0.170 0.000 2.482 91 E HA 0.011 4.360 4.350 -0.001 0.000 0.196 91 E C -0.764 175.644 176.600 -0.320 0.000 1.047 91 E CA 0.193 56.413 56.400 -0.300 0.000 0.869 91 E CB -0.366 29.065 29.700 -0.447 0.000 0.836 91 E HN 0.704 nan 8.360 nan 0.000 0.520 92 Y N 1.727 122.048 120.300 0.036 0.000 2.320 92 Y HA 0.344 4.894 4.550 -0.001 0.000 0.334 92 Y C -2.087 173.854 175.900 0.068 0.000 1.055 92 Y CA -3.303 54.828 58.100 0.051 0.000 1.143 92 Y CB 0.717 39.208 38.460 0.052 0.000 1.193 92 Y HN -0.076 nan 8.280 nan 0.000 0.477 93 P HA 0.221 nan 4.420 nan 0.000 0.266 93 P C -0.960 176.466 177.300 0.211 0.000 1.195 93 P CA 0.153 63.356 63.100 0.171 0.000 0.768 93 P CB 0.693 32.487 31.700 0.157 0.000 0.838 94 A N 2.303 125.214 122.820 0.152 0.000 2.515 94 A HA 0.684 5.003 4.320 -0.001 0.000 0.298 94 A C -1.346 176.315 177.584 0.129 0.000 1.059 94 A CA -0.556 51.579 52.037 0.163 0.000 0.698 94 A CB 1.450 20.540 19.000 0.149 0.000 1.289 94 A HN 0.299 nan 8.150 nan 0.000 0.404 95 V N 2.868 122.881 119.914 0.165 0.000 2.588 95 V HA 0.446 4.565 4.120 -0.001 0.000 0.304 95 V C -0.816 175.413 176.094 0.224 0.000 1.042 95 V CA -0.530 61.863 62.300 0.154 0.000 0.877 95 V CB 1.740 33.663 31.823 0.166 0.000 0.996 95 V HN 0.718 nan 8.190 nan 0.000 0.425 96 I N 5.489 126.198 120.570 0.231 0.000 2.321 96 I HA 0.422 4.591 4.170 -0.001 0.000 0.291 96 I C -0.446 175.833 176.117 0.270 0.000 0.998 96 I CA -0.535 60.934 61.300 0.281 0.000 1.227 96 I CB 1.554 39.705 38.000 0.252 0.000 1.368 96 I HN 0.318 nan 8.210 nan 0.000 0.466 97 I N 5.589 126.320 120.570 0.267 0.000 2.321 97 I HA 0.635 4.804 4.170 -0.001 0.000 0.291 97 I C 0.697 176.927 176.117 0.188 0.000 0.998 97 I CA -0.022 61.415 61.300 0.227 0.000 1.227 97 I CB 0.855 38.994 38.000 0.230 0.000 1.368 97 I HN 0.716 nan 8.210 nan 0.000 0.466 98 G N 5.562 114.462 108.800 0.165 0.000 2.911 98 G HA2 0.682 4.642 3.960 -0.001 0.000 0.299 98 G HA3 0.682 4.642 3.960 -0.001 0.000 0.299 98 G C -1.431 173.536 174.900 0.111 0.000 1.283 98 G CA -0.424 44.757 45.100 0.134 0.000 0.805 98 G HN 0.474 nan 8.290 nan 0.000 0.548 99 D N -1.617 118.837 120.400 0.089 0.000 2.712 99 D HA 0.605 5.245 4.640 -0.001 0.000 0.252 99 D C 1.466 177.797 176.300 0.053 0.000 1.123 99 D CA 0.124 54.170 54.000 0.078 0.000 1.109 99 D CB 0.759 41.609 40.800 0.083 0.000 1.313 99 D HN 0.622 nan 8.370 nan 0.000 0.629 100 A N -0.620 122.228 122.820 0.047 0.000 1.940 100 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 100 A C -0.585 177.007 177.584 0.014 0.000 1.176 100 A CA 1.525 53.580 52.037 0.029 0.000 0.631 100 A CB -1.795 17.224 19.000 0.032 0.000 0.814 100 A HN 0.508 nan 8.150 nan 0.000 0.446 101 P HA -0.078 nan 4.420 nan 0.000 0.221 101 P C 1.545 178.838 177.300 -0.012 0.000 1.145 101 P CA 1.476 64.578 63.100 0.004 0.000 0.795 101 P CB -0.374 31.334 31.700 0.013 0.000 0.775 102 G N -0.248 108.547 108.800 -0.008 0.000 2.501 102 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.220 102 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.220 102 G C 1.363 176.209 174.900 -0.090 0.000 1.114 102 G CA 0.298 45.376 45.100 -0.037 0.000 0.757 102 G HN 0.270 nan 8.290 nan 0.000 0.559 103 L N -0.516 120.663 121.223 -0.074 0.000 2.265 103 L HA -0.031 4.309 4.340 -0.001 0.000 0.215 103 L C 2.795 179.612 176.870 -0.087 0.000 1.117 103 L CA 0.920 55.704 54.840 -0.094 0.000 0.782 103 L CB -0.159 41.869 42.059 -0.053 0.000 0.914 103 L HN 0.189 nan 8.230 nan 0.000 0.441 104 K N -0.336 120.025 120.400 -0.065 0.000 2.283 104 K HA -0.092 4.227 4.320 -0.001 0.000 0.202 104 K C 1.389 177.951 176.600 -0.064 0.000 1.048 104 K CA 1.223 57.477 56.287 -0.055 0.000 0.948 104 K CB 0.123 32.596 32.500 -0.044 0.000 0.742 104 K HN 0.335 nan 8.250 nan 0.000 0.458 105 V N -2.619 117.244 119.914 -0.084 0.000 3.176 105 V HA 0.200 4.319 4.120 -0.001 0.000 0.332 105 V C 1.440 177.455 176.094 -0.132 0.000 1.414 105 V CA -0.398 61.852 62.300 -0.083 0.000 1.133 105 V CB 0.297 32.082 31.823 -0.063 0.000 1.088 105 V HN 0.032 nan 8.190 nan 0.000 0.473 106 K N 1.404 121.686 120.400 -0.196 0.000 2.034 106 K HA -0.266 4.054 4.320 -0.001 0.000 0.214 106 K C 1.681 178.187 176.600 -0.156 0.000 1.051 106 K CA 2.736 58.831 56.287 -0.320 0.000 0.931 106 K CB -0.141 32.176 32.500 -0.306 0.000 0.715 106 K HN 0.525 nan 8.250 nan 0.000 0.446 107 D N 0.069 120.426 120.400 -0.072 0.000 2.144 107 D HA -0.163 4.476 4.640 -0.001 0.000 0.200 107 D C 1.780 178.080 176.300 -0.001 0.000 0.978 107 D CA 1.027 55.019 54.000 -0.013 0.000 0.833 107 D CB -0.163 40.631 40.800 -0.010 0.000 0.961 107 D HN 0.427 nan 8.370 nan 0.000 0.470 108 E N 0.064 120.252 120.200 -0.020 0.000 2.070 108 E HA -0.191 4.159 4.350 -0.001 0.000 0.197 108 E C 2.091 178.697 176.600 0.011 0.000 1.004 108 E CA 0.986 57.380 56.400 -0.009 0.000 0.805 108 E CB -0.026 29.661 29.700 -0.022 0.000 0.744 108 E HN 0.203 nan 8.360 nan 0.000 0.451 109 M N 0.223 119.828 119.600 0.009 0.000 2.117 109 M HA -0.169 4.311 4.480 -0.001 0.000 0.262 109 M C 2.109 178.486 176.300 0.128 0.000 1.065 109 M CA 1.481 56.823 55.300 0.070 0.000 1.114 109 M CB -0.171 32.481 32.600 0.088 0.000 1.361 109 M HN 0.127 nan 8.290 nan 0.000 0.408 110 E N 0.032 120.323 120.200 0.152 0.000 2.077 110 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 110 E C 1.868 178.510 176.600 0.070 0.000 0.989 110 E CA 1.204 57.686 56.400 0.136 0.000 0.800 110 E CB -0.210 29.573 29.700 0.139 0.000 0.746 110 E HN 0.546 nan 8.360 nan 0.000 0.452 111 E N 0.972 121.202 120.200 0.050 0.000 2.153 111 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 111 E C 1.882 178.499 176.600 0.028 0.000 0.988 111 E CA 0.887 57.305 56.400 0.030 0.000 0.811 111 E CB 0.119 29.830 29.700 0.019 0.000 0.746 111 E HN 0.249 nan 8.360 nan 0.000 0.466 112 Q N -1.096 118.725 119.800 0.035 0.000 2.436 112 Q HA 0.014 4.353 4.340 -0.001 0.000 0.209 112 Q C 0.975 176.997 176.000 0.036 0.000 0.965 112 Q CA 0.549 56.370 55.803 0.031 0.000 0.910 112 Q CB 0.470 29.227 28.738 0.031 0.000 0.980 112 Q HN 0.482 nan 8.270 nan 0.000 0.491 113 G N 0.599 109.424 108.800 0.042 0.000 2.137 113 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.237 113 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.237 113 G C -0.190 174.736 174.900 0.043 0.000 1.002 113 G CA -0.125 44.996 45.100 0.035 0.000 0.702 113 G HN 0.204 nan 8.290 nan 0.000 0.515 114 L N 0.301 121.565 121.223 0.069 0.000 2.334 114 L HA 0.739 5.078 4.340 -0.001 0.000 0.275 114 L C 1.274 178.188 176.870 0.074 0.000 1.036 114 L CA -0.480 54.409 54.840 0.083 0.000 0.807 114 L CB 1.534 43.662 42.059 0.114 0.000 1.231 114 L HN 0.187 nan 8.230 nan 0.000 0.438 115 G N 0.486 109.296 108.800 0.017 0.000 2.504 115 G HA2 0.540 4.500 3.960 -0.001 0.000 0.288 115 G HA3 0.540 4.500 3.960 -0.001 0.000 0.288 115 G C -1.448 173.451 174.900 -0.001 0.000 1.182 115 G CA -0.163 44.865 45.100 -0.120 0.000 0.894 115 G HN 0.610 nan 8.290 nan 0.000 0.521 116 Y N -2.208 118.083 120.300 -0.015 0.000 2.609 116 Y HA 0.728 5.278 4.550 -0.001 0.000 0.336 116 Y C -0.965 174.921 175.900 -0.023 0.000 1.129 116 Y CA -1.692 56.412 58.100 0.008 0.000 1.040 116 Y CB 1.568 40.042 38.460 0.024 0.000 1.310 116 Y HN 0.393 nan 8.280 nan 0.000 0.460 117 I N 3.636 124.338 120.570 0.221 0.000 2.497 117 I HA 0.346 4.516 4.170 -0.001 0.000 0.284 117 I C -1.378 174.851 176.117 0.186 0.000 1.060 117 I CA -0.573 60.813 61.300 0.143 0.000 1.071 117 I CB 1.753 39.768 38.000 0.025 0.000 1.216 117 I HN 0.507 nan 8.210 nan 0.000 0.442 118 L N 6.879 128.214 121.223 0.186 0.000 2.305 118 L HA 0.557 4.897 4.340 -0.001 0.000 0.284 118 L C -0.568 176.362 176.870 0.099 0.000 1.013 118 L CA -0.934 53.981 54.840 0.126 0.000 0.819 118 L CB 2.003 44.106 42.059 0.075 0.000 1.227 118 L HN 0.258 nan 8.230 nan 0.000 0.417 119 V N 4.058 124.028 119.914 0.095 0.000 2.293 119 V HA 0.196 4.315 4.120 -0.001 0.000 0.275 119 V C 0.900 177.032 176.094 0.064 0.000 1.021 119 V CA -0.569 61.780 62.300 0.081 0.000 0.815 119 V CB 1.028 32.912 31.823 0.102 0.000 1.025 119 V HN 0.734 nan 8.190 nan 0.000 0.448 120 K N 4.241 124.671 120.400 0.049 0.000 2.057 120 K HA -0.047 4.272 4.320 -0.001 0.000 0.206 120 K C -0.780 175.843 176.600 0.039 0.000 1.050 120 K CA 1.270 57.582 56.287 0.042 0.000 0.935 120 K CB -0.613 31.907 32.500 0.033 0.000 0.715 120 K HN 0.514 nan 8.250 nan 0.000 0.439 121 P HA -0.087 nan 4.420 nan 0.000 0.239 121 P C -0.410 176.902 177.300 0.021 0.000 1.184 121 P CA 0.817 63.924 63.100 0.012 0.000 0.760 121 P CB -0.003 31.686 31.700 -0.017 0.000 0.884 122 D N 0.683 121.111 120.400 0.047 0.000 2.563 122 D HA 0.267 4.906 4.640 -0.001 0.000 0.222 122 D C -0.207 176.157 176.300 0.108 0.000 1.145 122 D CA -0.270 53.774 54.000 0.073 0.000 1.001 122 D CB -0.290 40.566 40.800 0.095 0.000 1.049 122 D HN -0.017 nan 8.370 nan 0.000 0.515 123 A N 3.378 126.276 122.820 0.130 0.000 2.331 123 A HA 0.340 4.660 4.320 -0.001 0.000 0.283 123 A C 0.656 178.355 177.584 0.192 0.000 1.142 123 A CA -0.592 51.537 52.037 0.153 0.000 0.812 123 A CB 0.518 19.612 19.000 0.156 0.000 1.074 123 A HN 0.626 nan 8.150 nan 0.000 0.497 124 M N 2.355 122.027 119.600 0.120 0.000 2.245 124 M HA 0.167 4.646 4.480 -0.001 0.000 0.335 124 M C -0.315 175.953 176.300 -0.054 0.000 1.155 124 M CA -0.107 55.229 55.300 0.060 0.000 1.055 124 M CB -0.020 32.628 32.600 0.082 0.000 1.670 124 M HN 0.653 nan 8.290 nan 0.000 0.447 125 L N 3.890 124.954 121.223 -0.265 0.000 2.569 125 L HA 0.744 5.083 4.340 -0.001 0.000 0.247 125 L C 0.589 177.403 176.870 -0.093 0.000 1.135 125 L CA -0.563 53.946 54.840 -0.551 0.000 0.812 125 L CB -0.457 40.969 42.059 -1.055 0.000 1.431 125 L HN 0.666 nan 8.230 nan 0.000 0.499 126 G N -0.451 108.470 108.800 0.203 0.000 3.209 126 G HA2 0.478 4.438 3.960 -0.001 0.000 0.274 126 G HA3 0.478 4.438 3.960 -0.001 0.000 0.274 126 G C 0.168 175.087 174.900 0.032 0.000 0.850 126 G CA 0.048 45.201 45.100 0.089 0.000 1.907 126 G HN 0.972 nan 8.290 nan 0.000 0.591 127 A N 3.254 126.033 122.820 -0.068 0.000 3.063 127 A HA 0.462 4.782 4.320 -0.001 0.000 0.263 127 A C 0.682 178.198 177.584 -0.115 0.000 1.736 127 A CA -0.356 51.634 52.037 -0.079 0.000 1.408 127 A CB -0.069 18.871 19.000 -0.101 0.000 1.108 127 A HN 0.402 nan 8.150 nan 0.000 0.621 128 R N 0.348 120.820 120.500 -0.047 0.000 2.562 128 R HA 0.310 4.649 4.340 -0.001 0.000 0.298 128 R C 0.969 177.291 176.300 0.036 0.000 0.961 128 R CA -0.726 55.343 56.100 -0.050 0.000 0.881 128 R CB 1.221 31.506 30.300 -0.024 0.000 1.159 128 R HN 0.736 nan 8.270 nan 0.000 0.450 129 R N 1.491 122.003 120.500 0.021 0.000 2.127 129 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 129 R C 0.375 176.707 176.300 0.053 0.000 1.134 129 R CA 1.890 58.005 56.100 0.025 0.000 0.975 129 R CB 0.294 30.605 30.300 0.019 0.000 0.865 129 R HN 0.530 nan 8.270 nan 0.000 0.447 130 E N -1.101 119.167 120.200 0.112 0.000 2.409 130 E HA -0.133 4.216 4.350 -0.001 0.000 0.198 130 E C 0.872 177.562 176.600 0.151 0.000 1.024 130 E CA 1.012 57.483 56.400 0.117 0.000 0.861 130 E CB -0.003 29.777 29.700 0.134 0.000 0.788 130 E HN 0.388 nan 8.360 nan 0.000 0.521 131 F N -0.862 119.072 119.950 -0.027 0.000 2.496 131 F HA 0.284 4.810 4.527 -0.002 0.000 0.274 131 F C 0.011 175.756 175.800 -0.093 0.000 0.924 131 F CA -0.486 57.471 58.000 -0.072 0.000 1.147 131 F CB 0.411 39.346 39.000 -0.109 0.000 0.969 131 F HN -0.111 nan 8.300 nan 0.000 0.749 132 L N 3.545 124.667 121.223 -0.169 0.000 2.334 132 L HA 0.267 4.606 4.340 -0.001 0.000 0.286 132 L C -0.310 176.457 176.870 -0.172 0.000 1.108 132 L CA -0.226 54.453 54.840 -0.268 0.000 0.875 132 L CB -0.740 41.262 42.059 -0.094 0.000 1.246 132 L HN 0.320 nan 8.230 nan 0.000 0.439 133 D N 3.964 124.243 120.400 -0.201 0.000 2.549 133 D HA 0.416 5.056 4.640 -0.001 0.000 0.270 133 D C -2.195 174.054 176.300 -0.086 0.000 1.181 133 D CA -1.979 51.954 54.000 -0.111 0.000 1.070 133 D CB 0.265 41.007 40.800 -0.097 0.000 1.154 133 D HN 0.123 nan 8.370 nan 0.000 0.602 134 P HA -0.064 nan 4.420 nan 0.000 0.217 134 P C 1.701 178.986 177.300 -0.024 0.000 1.150 134 P CA 0.773 63.855 63.100 -0.029 0.000 0.832 134 P CB 0.208 31.897 31.700 -0.018 0.000 0.787 135 V N 0.143 120.035 119.914 -0.036 0.000 2.343 135 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 135 V C 2.542 178.621 176.094 -0.023 0.000 1.051 135 V CA 2.099 64.383 62.300 -0.025 0.000 1.036 135 V CB -1.085 30.720 31.823 -0.031 0.000 0.654 135 V HN 0.131 nan 8.190 nan 0.000 0.451 136 E N -0.067 120.085 120.200 -0.080 0.000 2.110 136 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 136 E C 2.114 178.742 176.600 0.047 0.000 0.988 136 E CA 1.550 57.892 56.400 -0.097 0.000 0.804 136 E CB -0.371 29.090 29.700 -0.398 0.000 0.745 136 E HN 0.434 nan 8.360 nan 0.000 0.458 137 M N -0.031 119.584 119.600 0.025 0.000 2.132 137 M HA -0.070 4.409 4.480 -0.001 0.000 0.263 137 M C 2.059 178.438 176.300 0.132 0.000 1.065 137 M CA 1.954 57.309 55.300 0.092 0.000 1.122 137 M CB -0.610 32.012 32.600 0.036 0.000 1.365 137 M HN 0.207 nan 8.290 nan 0.000 0.411 138 A N 0.745 123.613 122.820 0.079 0.000 1.933 138 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 138 A C 2.106 179.741 177.584 0.085 0.000 1.175 138 A CA 1.527 53.608 52.037 0.073 0.000 0.628 138 A CB -0.880 18.144 19.000 0.039 0.000 0.814 138 A HN 0.603 nan 8.150 nan 0.000 0.444 139 I N -2.108 118.519 120.570 0.094 0.000 2.252 139 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 139 I C 2.460 178.639 176.117 0.103 0.000 1.102 139 I CA 1.729 63.082 61.300 0.089 0.000 1.385 139 I CB -0.427 37.629 38.000 0.094 0.000 1.064 139 I HN 0.544 nan 8.210 nan 0.000 0.414 140 Y N 2.085 122.404 120.300 0.030 0.000 2.128 140 Y HA -0.295 4.255 4.550 -0.001 0.000 0.284 140 Y C 2.452 178.328 175.900 -0.041 0.000 1.154 140 Y CA 1.794 59.859 58.100 -0.059 0.000 1.149 140 Y CB -0.395 37.983 38.460 -0.135 0.000 0.976 140 Y HN 0.166 nan 8.280 nan 0.000 0.505 141 N N 0.219 119.007 118.700 0.147 0.000 2.205 141 N HA -0.194 4.546 4.740 -0.001 0.000 0.186 141 N C 1.865 177.361 175.510 -0.023 0.000 1.015 141 N CA 1.189 54.279 53.050 0.067 0.000 0.862 141 N CB -0.298 38.263 38.487 0.123 0.000 0.986 141 N HN 0.541 nan 8.380 nan 0.000 0.429 142 A N 1.310 124.119 122.820 -0.017 0.000 1.872 142 A HA -0.120 4.199 4.320 -0.001 0.000 0.214 142 A C 1.849 179.395 177.584 -0.063 0.000 1.187 142 A CA 1.295 53.322 52.037 -0.017 0.000 0.614 142 A CB -0.274 18.728 19.000 0.002 0.000 0.826 142 A HN 0.113 nan 8.150 nan 0.000 0.442 143 D N -0.328 119.999 120.400 -0.122 0.000 2.117 143 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 143 D C 1.880 178.049 176.300 -0.218 0.000 0.987 143 D CA 1.432 55.334 54.000 -0.163 0.000 0.829 143 D CB -0.381 40.298 40.800 -0.201 0.000 0.961 143 D HN 0.364 nan 8.370 nan 0.000 0.460 144 L N 0.344 121.369 121.223 -0.330 0.000 2.056 144 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 144 L C 2.252 179.027 176.870 -0.159 0.000 1.078 144 L CA 1.390 56.053 54.840 -0.295 0.000 0.749 144 L CB -0.437 41.405 42.059 -0.362 0.000 0.901 144 L HN -0.034 nan 8.230 nan 0.000 0.433 145 M N -0.857 118.702 119.600 -0.069 0.000 2.159 145 M HA -0.244 4.236 4.480 -0.001 0.000 0.263 145 M C 2.202 178.487 176.300 -0.025 0.000 1.063 145 M CA 1.927 57.249 55.300 0.037 0.000 1.110 145 M CB -0.098 32.573 32.600 0.119 0.000 1.374 145 M HN 0.232 nan 8.290 nan 0.000 0.411 146 K N -0.011 120.363 120.400 -0.045 0.000 2.057 146 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 146 K C 1.452 178.002 176.600 -0.083 0.000 1.050 146 K CA 1.700 57.965 56.287 -0.037 0.000 0.935 146 K CB -0.780 31.702 32.500 -0.031 0.000 0.715 146 K HN 0.294 nan 8.250 nan 0.000 0.439 147 V N 1.253 121.092 119.914 -0.124 0.000 2.261 147 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 147 V C 2.331 178.298 176.094 -0.212 0.000 1.047 147 V CA 1.976 64.195 62.300 -0.135 0.000 1.015 147 V CB -0.446 31.292 31.823 -0.142 0.000 0.642 147 V HN 0.292 nan 8.190 nan 0.000 0.446 148 L N -0.174 120.825 121.223 -0.374 0.000 2.131 148 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 148 L C 2.624 179.011 176.870 -0.804 0.000 1.092 148 L CA 1.400 55.813 54.840 -0.713 0.000 0.759 148 L CB -0.833 40.511 42.059 -1.192 0.000 0.903 148 L HN 0.376 nan 8.230 nan 0.000 0.435 149 A N 0.274 122.789 122.820 -0.509 0.000 1.832 149 A HA -0.028 4.292 4.320 -0.001 0.000 0.214 149 A C 2.487 180.060 177.584 -0.019 0.000 1.204 149 A CA 1.402 53.387 52.037 -0.088 0.000 0.606 149 A CB -0.810 18.276 19.000 0.143 0.000 0.849 149 A HN 0.326 nan 8.150 nan 0.000 0.445 150 A N -0.410 122.411 122.820 0.001 0.000 2.067 150 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 150 A C 2.200 179.886 177.584 0.170 0.000 1.158 150 A CA 2.130 54.213 52.037 0.077 0.000 0.661 150 A CB -1.125 17.919 19.000 0.073 0.000 0.801 150 A HN 0.741 nan 8.150 nan 0.000 0.452 151 T N -4.587 110.033 114.554 0.109 0.000 3.088 151 T HA 0.365 4.715 4.350 -0.001 0.000 0.259 151 T C 1.439 176.252 174.700 0.189 0.000 1.122 151 T CA 1.150 63.386 62.100 0.227 0.000 1.095 151 T CB 0.015 68.929 68.868 0.077 0.000 0.930 151 T HN 1.598 nan 8.240 nan 0.000 0.508 152 G N 0.259 109.079 108.800 0.033 0.000 2.157 152 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.239 152 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.239 152 G C 0.825 175.727 174.900 0.002 0.000 0.982 152 G CA 0.119 45.205 45.100 -0.024 0.000 0.650 152 G HN 0.472 nan 8.290 nan 0.000 0.527 153 V N 0.263 120.155 119.914 -0.038 0.000 2.407 153 V HA -0.087 4.033 4.120 -0.001 0.000 0.248 153 V C 2.409 178.566 176.094 0.106 0.000 1.055 153 V CA 2.401 64.688 62.300 -0.022 0.000 1.049 153 V CB -0.675 31.077 31.823 -0.118 0.000 0.662 153 V HN 0.526 nan 8.190 nan 0.000 0.455 154 F N -0.284 119.688 119.950 0.037 0.000 2.216 154 F HA -0.169 4.358 4.527 -0.001 0.000 0.300 154 F C 2.705 178.532 175.800 0.045 0.000 1.085 154 F CA 1.176 59.204 58.000 0.047 0.000 1.326 154 F CB -0.132 38.893 39.000 0.042 0.000 1.027 154 F HN 0.021 nan 8.300 nan 0.000 0.497 155 R N 0.455 121.077 120.500 0.203 0.000 2.092 155 R HA -0.120 4.219 4.340 -0.001 0.000 0.231 155 R C 2.010 178.363 176.300 0.088 0.000 1.119 155 R CA 1.115 57.280 56.100 0.107 0.000 0.970 155 R CB -0.260 30.057 30.300 0.028 0.000 0.864 155 R HN 0.112 nan 8.270 nan 0.000 0.440 156 V N 0.158 120.122 119.914 0.082 0.000 2.343 156 V HA -0.221 3.899 4.120 -0.001 0.000 0.247 156 V C 2.353 178.485 176.094 0.063 0.000 1.051 156 V CA 1.562 63.894 62.300 0.054 0.000 1.036 156 V CB -0.329 31.519 31.823 0.041 0.000 0.654 156 V HN 0.151 nan 8.190 nan 0.000 0.451 157 V N 0.064 120.056 119.914 0.130 0.000 2.255 157 V HA -0.386 3.733 4.120 -0.001 0.000 0.247 157 V C 2.499 178.707 176.094 0.191 0.000 1.051 157 V CA 2.548 64.938 62.300 0.149 0.000 1.018 157 V CB -0.855 31.131 31.823 0.272 0.000 0.641 157 V HN 0.654 nan 8.190 nan 0.000 0.445 158 Q N 0.117 120.044 119.800 0.211 0.000 2.062 158 Q HA -0.327 4.012 4.340 -0.001 0.000 0.209 158 Q C 2.245 178.364 176.000 0.197 0.000 0.996 158 Q CA 2.593 58.533 55.803 0.229 0.000 0.859 158 Q CB -0.213 28.628 28.738 0.171 0.000 0.920 158 Q HN 0.750 nan 8.270 nan 0.000 0.415 159 E N -0.180 120.084 120.200 0.107 0.000 2.085 159 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 159 E C 1.933 178.552 176.600 0.033 0.000 0.994 159 E CA 1.076 57.515 56.400 0.065 0.000 0.801 159 E CB -0.171 29.542 29.700 0.023 0.000 0.743 159 E HN 0.531 nan 8.360 nan 0.000 0.453 160 A N 0.389 123.184 122.820 -0.041 0.000 1.902 160 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 160 A C 1.915 179.387 177.584 -0.186 0.000 1.181 160 A CA 1.120 53.052 52.037 -0.175 0.000 0.623 160 A CB -0.754 18.049 19.000 -0.329 0.000 0.818 160 A HN 0.218 nan 8.150 nan 0.000 0.443 161 F N 0.167 120.136 119.950 0.031 0.000 2.206 161 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 161 F C 2.147 177.999 175.800 0.086 0.000 1.090 161 F CA 1.084 59.109 58.000 0.042 0.000 1.323 161 F CB -0.102 38.983 39.000 0.141 0.000 1.028 161 F HN 0.176 nan 8.300 nan 0.000 0.492 162 D N 0.379 120.955 120.400 0.294 0.000 2.117 162 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 162 D C 2.007 178.395 176.300 0.147 0.000 0.987 162 D CA 1.272 55.416 54.000 0.241 0.000 0.829 162 D CB -0.324 40.624 40.800 0.246 0.000 0.961 162 D HN 0.363 nan 8.370 nan 0.000 0.460 163 E N -0.090 120.157 120.200 0.078 0.000 2.077 163 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 163 E C 2.001 178.608 176.600 0.011 0.000 0.989 163 E CA 0.316 56.733 56.400 0.028 0.000 0.800 163 E CB -0.048 29.642 29.700 -0.016 0.000 0.746 163 E HN 0.081 nan 8.360 nan 0.000 0.452 164 L N 0.818 122.027 121.223 -0.024 0.000 2.093 164 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 164 L C 1.937 178.814 176.870 0.012 0.000 1.085 164 L CA 1.471 56.249 54.840 -0.103 0.000 0.755 164 L CB -0.182 41.690 42.059 -0.312 0.000 0.904 164 L HN 0.149 nan 8.230 nan 0.000 0.435 165 I N -0.665 119.999 120.570 0.156 0.000 2.226 165 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 165 I C 2.315 178.536 176.117 0.173 0.000 1.100 165 I CA 0.831 62.300 61.300 0.282 0.000 1.374 165 I CB -0.341 37.861 38.000 0.336 0.000 1.057 165 I HN 0.269 nan 8.210 nan 0.000 0.413 166 E N 0.958 121.229 120.200 0.119 0.000 2.118 166 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 166 E C 2.095 178.734 176.600 0.064 0.000 0.992 166 E CA 1.040 57.490 56.400 0.082 0.000 0.804 166 E CB -0.208 29.529 29.700 0.063 0.000 0.741 166 E HN 0.396 nan 8.360 nan 0.000 0.458 167 K N 0.476 120.908 120.400 0.054 0.000 2.097 167 K HA 0.031 4.350 4.320 -0.001 0.000 0.205 167 K C 2.076 178.715 176.600 0.065 0.000 1.050 167 K CA 0.974 57.285 56.287 0.039 0.000 0.938 167 K CB -0.447 32.059 32.500 0.009 0.000 0.718 167 K HN 0.087 nan 8.250 nan 0.000 0.442 168 A N 1.959 124.846 122.820 0.111 0.000 1.978 168 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 168 A C 2.025 179.667 177.584 0.097 0.000 1.170 168 A CA 1.580 53.708 52.037 0.151 0.000 0.636 168 A CB -0.276 18.893 19.000 0.282 0.000 0.810 168 A HN 0.275 nan 8.150 nan 0.000 0.448 169 K N -0.605 119.845 120.400 0.083 0.000 2.228 169 K HA -0.035 4.285 4.320 -0.001 0.000 0.202 169 K C 1.264 177.886 176.600 0.036 0.000 1.051 169 K CA 0.844 57.163 56.287 0.052 0.000 0.960 169 K CB 0.019 32.550 32.500 0.050 0.000 0.743 169 K HN 0.301 nan 8.250 nan 0.000 0.458 170 E N 0.770 120.993 120.200 0.037 0.000 2.478 170 E HA -0.147 4.202 4.350 -0.001 0.000 0.198 170 E C 0.159 176.773 176.600 0.024 0.000 1.046 170 E CA 0.661 57.076 56.400 0.026 0.000 0.870 170 E CB -0.090 29.623 29.700 0.022 0.000 0.818 170 E HN 0.232 nan 8.360 nan 0.000 0.527 171 D N -0.249 120.171 120.400 0.033 0.000 2.704 171 D HA -0.154 4.485 4.640 -0.001 0.000 0.186 171 D C -0.934 175.384 176.300 0.030 0.000 0.957 171 D CA 1.170 55.188 54.000 0.029 0.000 1.011 171 D CB -0.728 40.082 40.800 0.017 0.000 1.064 171 D HN 0.201 nan 8.370 nan 0.000 0.453 172 E N 0.158 120.375 120.200 0.028 0.000 2.224 172 E HA 0.620 4.970 4.350 -0.001 0.000 0.265 172 E C -0.411 176.205 176.600 0.028 0.000 0.878 172 E CA -0.330 56.085 56.400 0.025 0.000 0.759 172 E CB 1.829 31.536 29.700 0.013 0.000 1.164 172 E HN 0.206 nan 8.360 nan 0.000 0.414 173 I N 2.973 123.565 120.570 0.036 0.000 2.359 173 I HA 0.218 4.387 4.170 -0.001 0.000 0.284 173 I C -0.030 176.096 176.117 0.014 0.000 1.018 173 I CA -0.544 60.773 61.300 0.027 0.000 1.173 173 I CB 0.912 38.944 38.000 0.053 0.000 1.326 173 I HN 0.513 nan 8.210 nan 0.000 0.462 174 S N 3.440 119.139 115.700 -0.001 0.000 2.669 174 S HA 0.292 4.762 4.470 -0.001 0.000 0.270 174 S C 0.922 175.513 174.600 -0.016 0.000 1.225 174 S CA -0.660 57.537 58.200 -0.006 0.000 0.991 174 S CB 1.450 64.645 63.200 -0.009 0.000 0.987 174 S HN 0.621 nan 8.310 nan 0.000 0.552 175 E N 0.689 120.881 120.200 -0.014 0.000 2.160 175 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 175 E C 1.308 177.884 176.600 -0.040 0.000 0.991 175 E CA 0.900 57.287 56.400 -0.022 0.000 0.810 175 E CB -0.247 29.446 29.700 -0.012 0.000 0.742 175 E HN 0.526 nan 8.360 nan 0.000 0.466 176 N N 0.881 119.560 118.700 -0.035 0.000 2.519 176 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 176 N C 0.762 176.237 175.510 -0.059 0.000 1.062 176 N CA 0.853 53.877 53.050 -0.043 0.000 0.910 176 N CB 0.090 38.559 38.487 -0.030 0.000 0.958 176 N HN 0.202 nan 8.380 nan 0.000 0.445 177 D N -0.152 120.211 120.400 -0.062 0.000 2.355 177 D HA 0.103 4.742 4.640 -0.001 0.000 0.206 177 D C 0.538 176.767 176.300 -0.119 0.000 1.010 177 D CA 0.003 53.956 54.000 -0.077 0.000 0.875 177 D CB 0.721 41.486 40.800 -0.058 0.000 0.966 177 D HN 0.182 nan 8.370 nan 0.000 0.512 178 L N 3.307 124.455 121.223 -0.125 0.000 2.410 178 L HA 0.173 4.512 4.340 -0.001 0.000 0.273 178 L C -1.970 174.765 176.870 -0.225 0.000 1.152 178 L CA -1.490 53.248 54.840 -0.169 0.000 0.855 178 L CB 0.276 42.260 42.059 -0.126 0.000 1.129 178 L HN -0.212 nan 8.230 nan 0.000 0.463 179 P HA 0.084 nan 4.420 nan 0.000 0.269 179 P C -1.032 176.002 177.300 -0.444 0.000 1.209 179 P CA -0.191 62.720 63.100 -0.315 0.000 0.776 179 P CB 0.602 32.087 31.700 -0.358 0.000 0.876 180 K N 2.366 122.491 120.400 -0.458 0.000 2.827 180 K HA 0.408 4.728 4.320 -0.001 0.000 0.186 180 K C -0.794 175.604 176.600 -0.338 0.000 1.093 180 K CA -0.143 55.673 56.287 -0.785 0.000 0.993 180 K CB 0.404 32.521 32.500 -0.639 0.000 1.199 180 K HN 0.386 nan 8.250 nan 0.000 0.598 181 L N 1.903 123.024 121.223 -0.171 0.000 2.346 181 L HA 0.611 4.950 4.340 -0.001 0.000 0.276 181 L C -0.541 176.428 176.870 0.165 0.000 1.006 181 L CA -1.402 53.446 54.840 0.013 0.000 0.817 181 L CB 2.074 44.110 42.059 -0.039 0.000 1.272 181 L HN 0.028 nan 8.230 nan 0.000 0.421 182 V N 4.433 124.424 119.914 0.127 0.000 2.407 182 V HA 0.458 4.578 4.120 -0.001 0.000 0.291 182 V C -0.056 176.077 176.094 0.065 0.000 1.018 182 V CA -0.303 62.062 62.300 0.108 0.000 0.842 182 V CB 1.956 33.834 31.823 0.093 0.000 0.996 182 V HN 0.510 nan 8.190 nan 0.000 0.426 183 I N 5.803 126.409 120.570 0.060 0.000 2.377 183 I HA 0.640 4.809 4.170 -0.001 0.000 0.293 183 I C -0.526 175.612 176.117 0.036 0.000 0.987 183 I CA -0.131 61.196 61.300 0.045 0.000 1.185 183 I CB 1.864 39.893 38.000 0.048 0.000 1.341 183 I HN 0.830 nan 8.210 nan 0.000 0.455 184 D N 4.770 125.187 120.400 0.028 0.000 2.838 184 D HA 0.164 4.803 4.640 -0.001 0.000 0.334 184 D C 0.646 176.957 176.300 0.018 0.000 1.315 184 D CA -0.798 53.215 54.000 0.021 0.000 0.917 184 D CB 0.625 41.438 40.800 0.021 0.000 1.435 184 D HN 0.239 nan 8.370 nan 0.000 0.517 185 R N -0.314 120.194 120.500 0.013 0.000 2.119 185 R HA -0.164 4.176 4.340 -0.001 0.000 0.246 185 R C 0.678 176.988 176.300 0.016 0.000 1.146 185 R CA 1.646 57.752 56.100 0.010 0.000 0.962 185 R CB -0.578 29.725 30.300 0.004 0.000 0.863 185 R HN 0.418 nan 8.270 nan 0.000 0.442 186 N N -0.180 118.529 118.700 0.015 0.000 2.494 186 N HA -0.052 4.687 4.740 -0.001 0.000 0.182 186 N C 1.272 176.794 175.510 0.020 0.000 1.076 186 N CA 1.111 54.170 53.050 0.015 0.000 0.908 186 N CB -0.212 38.282 38.487 0.012 0.000 0.967 186 N HN 0.236 nan 8.380 nan 0.000 0.449 187 T N 1.373 115.941 114.554 0.024 0.000 2.759 187 T HA -0.051 4.299 4.350 -0.001 0.000 0.269 187 T C 1.930 176.650 174.700 0.033 0.000 1.042 187 T CA 0.670 62.786 62.100 0.026 0.000 1.140 187 T CB -0.129 68.755 68.868 0.028 0.000 0.864 187 T HN 0.226 nan 8.240 nan 0.000 0.455 188 L N 0.408 121.660 121.223 0.048 0.000 2.191 188 L HA -0.028 4.312 4.340 -0.001 0.000 0.212 188 L C 2.332 179.237 176.870 0.060 0.000 1.103 188 L CA 0.945 55.831 54.840 0.076 0.000 0.769 188 L CB -0.697 41.432 42.059 0.117 0.000 0.908 188 L HN 0.299 nan 8.230 nan 0.000 0.438 189 L N -0.156 121.088 121.223 0.036 0.000 2.191 189 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 189 L C 1.798 178.680 176.870 0.019 0.000 1.103 189 L CA 1.098 55.952 54.840 0.023 0.000 0.769 189 L CB -0.344 41.722 42.059 0.011 0.000 0.908 189 L HN 0.351 nan 8.230 nan 0.000 0.438 190 E N -0.470 119.741 120.200 0.018 0.000 2.465 190 E HA 0.116 4.465 4.350 -0.001 0.000 0.191 190 E C 0.288 176.894 176.600 0.010 0.000 1.053 190 E CA -0.052 56.355 56.400 0.011 0.000 0.869 190 E CB 0.333 30.037 29.700 0.007 0.000 0.977 190 E HN 0.421 nan 8.360 nan 0.000 0.483 191 R N 0.413 120.923 120.500 0.017 0.000 2.960 191 R HA 0.342 4.681 4.340 -0.001 0.000 0.249 191 R C 0.116 176.422 176.300 0.010 0.000 1.192 191 R CA -0.726 55.379 56.100 0.007 0.000 1.035 191 R CB 1.048 31.350 30.300 0.004 0.000 1.234 191 R HN -0.010 nan 8.270 nan 0.000 0.493 192 E N 1.006 121.199 120.200 -0.012 0.000 2.869 192 E HA 0.000 4.350 4.350 -0.001 0.000 0.207 192 E C 0.223 176.789 176.600 -0.057 0.000 0.986 192 E CA -0.002 56.390 56.400 -0.012 0.000 1.131 192 E CB 1.165 30.855 29.700 -0.016 0.000 1.098 192 E HN 0.545 nan 8.360 nan 0.000 0.459 193 E N 0.520 120.655 120.200 -0.109 0.000 2.070 193 E HA -0.130 4.219 4.350 -0.001 0.000 0.197 193 E C -0.274 176.040 176.600 -0.476 0.000 1.004 193 E CA 1.251 57.447 56.400 -0.341 0.000 0.805 193 E CB 0.086 29.497 29.700 -0.482 0.000 0.744 193 E HN 0.055 nan 8.360 nan 0.000 0.451 194 F N 0.553 120.503 119.950 -0.001 0.000 2.436 194 F HA 0.289 4.815 4.527 -0.001 0.000 0.340 194 F C 1.370 177.170 175.800 -0.000 0.000 1.113 194 F CA -0.620 57.381 58.000 0.002 0.000 1.022 194 F CB 1.499 40.498 39.000 -0.001 0.000 1.128 194 F HN -0.059 nan 8.300 nan 0.000 0.466 195 E N 2.162 122.461 120.200 0.165 0.000 2.158 195 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 195 E C -0.073 176.593 176.600 0.109 0.000 0.982 195 E CA 0.524 56.986 56.400 0.104 0.000 0.823 195 E CB 0.104 29.851 29.700 0.077 0.000 0.766 195 E HN 0.704 nan 8.360 nan 0.000 0.468 196 N N 0.961 119.750 118.700 0.148 0.000 2.426 196 N HA 0.087 4.827 4.740 -0.001 0.000 0.275 196 N C -1.768 173.765 175.510 0.038 0.000 1.019 196 N CA -1.424 51.686 53.050 0.100 0.000 0.941 196 N CB 1.716 40.276 38.487 0.121 0.000 1.123 196 N HN -0.169 nan 8.380 nan 0.000 0.486 197 P HA -0.089 nan 4.420 nan 0.000 0.225 197 P C 0.354 177.458 177.300 -0.327 0.000 1.156 197 P CA 1.067 64.046 63.100 -0.202 0.000 0.787 197 P CB 0.106 31.627 31.700 -0.299 0.000 0.802 198 Y N 1.095 121.361 120.300 -0.056 0.000 2.263 198 Y HA 0.030 4.580 4.550 -0.000 0.000 0.292 198 Y C 2.913 178.713 175.900 -0.166 0.000 1.130 198 Y CA 1.071 59.118 58.100 -0.089 0.000 1.179 198 Y CB -1.563 36.861 38.460 -0.060 0.000 0.998 198 Y HN -0.060 nan 8.280 nan 0.000 0.532 199 A N 0.248 123.036 122.820 -0.054 0.000 1.917 199 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 199 A C 2.352 179.472 177.584 -0.773 0.000 1.182 199 A CA 2.109 53.942 52.037 -0.340 0.000 0.633 199 A CB -0.856 18.026 19.000 -0.196 0.000 0.819 199 A HN 0.549 nan 8.150 nan 0.000 0.448 200 M N 0.246 119.508 119.600 -0.564 0.000 2.086 200 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 200 M C 2.107 178.212 176.300 -0.325 0.000 1.067 200 M CA 2.409 57.396 55.300 -0.522 0.000 1.116 200 M CB -0.260 32.281 32.600 -0.097 0.000 1.348 200 M HN 0.434 nan 8.290 nan 0.000 0.407 201 V N -2.062 117.726 119.914 -0.211 0.000 2.667 201 V HA -0.162 3.957 4.120 -0.001 0.000 0.252 201 V C 1.859 177.888 176.094 -0.107 0.000 1.065 201 V CA 1.593 63.820 62.300 -0.122 0.000 1.083 201 V CB -1.069 30.706 31.823 -0.079 0.000 0.692 201 V HN 0.446 nan 8.190 nan 0.000 0.468 202 K N 1.437 121.757 120.400 -0.134 0.000 2.057 202 K HA 0.068 4.388 4.320 -0.001 0.000 0.206 202 K C 2.465 178.975 176.600 -0.149 0.000 1.050 202 K CA 1.530 57.746 56.287 -0.117 0.000 0.935 202 K CB -0.560 31.874 32.500 -0.111 0.000 0.715 202 K HN 0.561 nan 8.250 nan 0.000 0.439 203 A N 1.223 123.883 122.820 -0.267 0.000 1.933 203 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 203 A C 2.114 179.646 177.584 -0.087 0.000 1.175 203 A CA 1.485 53.405 52.037 -0.195 0.000 0.628 203 A CB -0.455 18.363 19.000 -0.304 0.000 0.814 203 A HN 0.193 nan 8.150 nan 0.000 0.444 204 M N -0.717 118.830 119.600 -0.089 0.000 2.132 204 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 204 M C 2.540 178.819 176.300 -0.035 0.000 1.065 204 M CA 1.345 56.620 55.300 -0.042 0.000 1.122 204 M CB -0.353 32.223 32.600 -0.039 0.000 1.365 204 M HN 0.467 nan 8.290 nan 0.000 0.411 205 A N 0.409 123.203 122.820 -0.043 0.000 1.908 205 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 205 A C 2.344 179.911 177.584 -0.030 0.000 1.181 205 A CA 1.971 53.990 52.037 -0.031 0.000 0.627 205 A CB -0.954 18.028 19.000 -0.030 0.000 0.818 205 A HN 0.504 nan 8.150 nan 0.000 0.445 206 A N -0.333 122.463 122.820 -0.040 0.000 1.902 206 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 206 A C 2.146 179.709 177.584 -0.035 0.000 1.181 206 A CA 1.460 53.474 52.037 -0.039 0.000 0.623 206 A CB -0.550 18.423 19.000 -0.046 0.000 0.818 206 A HN 0.476 nan 8.150 nan 0.000 0.443 207 L N -1.030 120.175 121.223 -0.029 0.000 2.141 207 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 207 L C 2.604 179.467 176.870 -0.012 0.000 1.094 207 L CA 1.551 56.378 54.840 -0.022 0.000 0.763 207 L CB -0.403 41.648 42.059 -0.013 0.000 0.908 207 L HN 0.477 nan 8.230 nan 0.000 0.437 208 E N 1.145 121.339 120.200 -0.010 0.000 2.047 208 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 208 E C 2.089 178.689 176.600 0.000 0.000 0.987 208 E CA 1.376 57.774 56.400 -0.003 0.000 0.799 208 E CB -0.174 29.524 29.700 -0.004 0.000 0.752 208 E HN 0.359 nan 8.360 nan 0.000 0.449 209 I N 0.632 121.199 120.570 -0.005 0.000 2.163 209 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 209 I C 2.412 178.532 176.117 0.005 0.000 1.085 209 I CA 1.225 62.525 61.300 0.000 0.000 1.347 209 I CB -0.453 37.543 38.000 -0.005 0.000 1.044 209 I HN 0.222 nan 8.210 nan 0.000 0.408 210 A N 0.207 123.022 122.820 -0.008 0.000 1.908 210 A HA -0.304 4.016 4.320 -0.001 0.000 0.218 210 A C 2.344 179.940 177.584 0.021 0.000 1.181 210 A CA 2.201 54.233 52.037 -0.007 0.000 0.627 210 A CB -0.729 18.249 19.000 -0.037 0.000 0.818 210 A HN 0.553 nan 8.150 nan 0.000 0.445 211 E N -0.275 119.935 120.200 0.017 0.000 2.106 211 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 211 E C 1.522 178.144 176.600 0.036 0.000 0.984 211 E CA 1.165 57.582 56.400 0.029 0.000 0.806 211 E CB -0.161 29.551 29.700 0.021 0.000 0.750 211 E HN 0.559 nan 8.360 nan 0.000 0.458 212 N N 0.419 119.137 118.700 0.030 0.000 2.309 212 N HA -0.123 4.616 4.740 -0.001 0.000 0.182 212 N C 1.859 177.397 175.510 0.046 0.000 1.018 212 N CA 0.869 53.939 53.050 0.033 0.000 0.876 212 N CB -0.201 38.300 38.487 0.025 0.000 0.972 212 N HN 0.069 nan 8.380 nan 0.000 0.434 213 V N 1.747 121.695 119.914 0.058 0.000 2.380 213 V HA -0.269 3.850 4.120 -0.001 0.000 0.251 213 V C 2.443 178.589 176.094 0.087 0.000 1.063 213 V CA 1.785 64.135 62.300 0.084 0.000 1.055 213 V CB -1.009 30.885 31.823 0.119 0.000 0.657 213 V HN 0.299 nan 8.190 nan 0.000 0.455 214 A N 0.011 122.881 122.820 0.083 0.000 1.892 214 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 214 A C 2.010 179.638 177.584 0.074 0.000 1.188 214 A CA 2.301 54.387 52.037 0.082 0.000 0.631 214 A CB -0.661 18.385 19.000 0.077 0.000 0.822 214 A HN 0.559 nan 8.150 nan 0.000 0.447 215 D N -0.559 119.878 120.400 0.061 0.000 2.144 215 D HA -0.063 4.577 4.640 -0.001 0.000 0.200 215 D C 2.076 178.406 176.300 0.051 0.000 0.978 215 D CA 1.304 55.338 54.000 0.056 0.000 0.833 215 D CB -0.340 40.486 40.800 0.043 0.000 0.961 215 D HN 0.253 nan 8.370 nan 0.000 0.470 216 V N 0.674 120.616 119.914 0.045 0.000 2.307 216 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 216 V C 2.498 178.605 176.094 0.023 0.000 1.045 216 V CA 1.477 63.797 62.300 0.033 0.000 1.024 216 V CB -0.514 31.330 31.823 0.035 0.000 0.651 216 V HN 0.123 nan 8.190 nan 0.000 0.449 217 S N -0.092 115.627 115.700 0.032 0.000 2.368 217 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 217 S C 2.026 176.610 174.600 -0.027 0.000 1.030 217 S CA 1.486 59.685 58.200 -0.001 0.000 0.999 217 S CB -0.211 62.996 63.200 0.013 0.000 0.844 217 S HN 0.366 nan 8.310 nan 0.000 0.459 218 V N 1.731 121.678 119.914 0.054 0.000 2.343 218 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 218 V C 2.491 178.646 176.094 0.102 0.000 1.051 218 V CA 1.929 64.324 62.300 0.159 0.000 1.036 218 V CB -0.565 31.386 31.823 0.214 0.000 0.654 218 V HN 0.550 nan 8.190 nan 0.000 0.451 219 E N 0.362 120.597 120.200 0.059 0.000 2.051 219 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 219 E C 2.253 178.855 176.600 0.004 0.000 0.991 219 E CA 1.558 57.985 56.400 0.045 0.000 0.799 219 E CB -0.461 29.261 29.700 0.036 0.000 0.748 219 E HN 0.565 nan 8.360 nan 0.000 0.449 220 G N -0.030 108.749 108.800 -0.035 0.000 2.422 220 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 220 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 220 G C 1.593 176.360 174.900 -0.222 0.000 1.140 220 G CA 0.899 45.960 45.100 -0.065 0.000 0.775 220 G HN 0.392 nan 8.290 nan 0.000 0.545 221 C N -0.800 118.293 119.300 -0.345 0.000 2.504 221 C HA 0.363 4.822 4.460 -0.001 0.000 0.279 221 C C 1.900 176.474 174.990 -0.694 0.000 1.358 221 C CA 0.059 58.679 59.018 -0.663 0.000 1.747 221 C CB -0.718 26.431 27.740 -0.986 0.000 2.037 221 C HN 0.362 nan 8.230 nan 0.000 0.503 222 F N -1.010 118.893 119.950 -0.079 0.000 2.746 222 F HA 0.252 4.779 4.527 -0.001 0.000 0.313 222 F C 1.685 177.464 175.800 -0.036 0.000 1.095 222 F CA 0.341 58.307 58.000 -0.056 0.000 1.224 222 F CB -0.225 38.754 39.000 -0.034 0.000 1.060 222 F HN -0.068 nan 8.300 nan 0.000 0.584 223 V N -1.509 118.473 119.914 0.112 0.000 2.870 223 V HA 0.087 4.206 4.120 -0.001 0.000 0.232 223 V C 0.347 176.480 176.094 0.064 0.000 1.161 223 V CA 0.100 62.452 62.300 0.085 0.000 1.204 223 V CB -0.064 31.805 31.823 0.077 0.000 1.003 223 V HN -0.055 nan 8.190 nan 0.000 0.499 224 E N 0.962 121.199 120.200 0.062 0.000 2.376 224 E HA 0.043 4.392 4.350 -0.001 0.000 0.266 224 E C 0.635 177.336 176.600 0.168 0.000 1.009 224 E CA 0.393 56.857 56.400 0.106 0.000 0.902 224 E CB 0.789 30.567 29.700 0.129 0.000 0.972 224 E HN 0.251 nan 8.360 nan 0.000 0.439 225 Q N 2.390 122.300 119.800 0.183 0.000 2.353 225 Q HA 0.066 4.406 4.340 -0.001 0.000 0.240 225 Q C -0.439 175.730 176.000 0.281 0.000 0.868 225 Q CA 0.057 55.994 55.803 0.224 0.000 0.944 225 Q CB 0.389 29.197 28.738 0.116 0.000 1.104 225 Q HN 0.559 nan 8.270 nan 0.000 0.531 226 D N 2.371 122.856 120.400 0.142 0.000 2.338 226 D HA -0.003 4.636 4.640 -0.001 0.000 0.255 226 D C 1.074 177.163 176.300 -0.351 0.000 1.237 226 D CA 0.083 54.063 54.000 -0.032 0.000 0.883 226 D CB 0.957 41.736 40.800 -0.034 0.000 1.087 226 D HN 0.107 nan 8.370 nan 0.000 0.485 227 K N 2.758 122.741 120.400 -0.695 0.000 2.280 227 K HA -0.139 4.180 4.320 -0.001 0.000 0.202 227 K C 1.238 177.422 176.600 -0.693 0.000 1.047 227 K CA 0.923 56.348 56.287 -1.438 0.000 0.942 227 K CB 0.112 32.074 32.500 -0.897 0.000 0.739 227 K HN 0.336 nan 8.250 nan 0.000 0.457 228 E N 0.623 120.604 120.200 -0.365 0.000 2.265 228 E HA -0.104 4.245 4.350 -0.001 0.000 0.196 228 E C 1.834 178.325 176.600 -0.182 0.000 0.996 228 E CA 1.030 57.301 56.400 -0.216 0.000 0.832 228 E CB 0.207 29.826 29.700 -0.135 0.000 0.756 228 E HN 0.371 nan 8.360 nan 0.000 0.491 229 R N -1.070 119.315 120.500 -0.192 0.000 2.121 229 R HA 0.013 4.352 4.340 -0.001 0.000 0.206 229 R C 2.362 178.622 176.300 -0.066 0.000 1.094 229 R CA 0.780 56.821 56.100 -0.098 0.000 1.055 229 R CB -0.300 29.975 30.300 -0.041 0.000 0.964 229 R HN 0.309 nan 8.270 nan 0.000 0.473 230 Y N 0.003 120.269 120.300 -0.057 0.000 2.274 230 Y HA -0.110 4.440 4.550 -0.001 0.000 0.290 230 Y C 1.847 177.678 175.900 -0.115 0.000 1.145 230 Y CA 0.575 58.628 58.100 -0.079 0.000 1.203 230 Y CB -0.674 37.744 38.460 -0.071 0.000 0.984 230 Y HN -0.283 nan 8.280 nan 0.000 0.533 231 V N 1.881 121.778 119.914 -0.030 0.000 2.261 231 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 231 V C -0.132 175.861 176.094 -0.169 0.000 1.047 231 V CA 2.097 64.373 62.300 -0.040 0.000 1.015 231 V CB -1.895 29.885 31.823 -0.072 0.000 0.642 231 V HN 0.299 nan 8.190 nan 0.000 0.446 232 P HA -0.146 nan 4.420 nan 0.000 0.216 232 P C 1.790 178.995 177.300 -0.158 0.000 1.150 232 P CA 1.593 64.605 63.100 -0.147 0.000 0.843 232 P CB -0.054 31.590 31.700 -0.094 0.000 0.787 233 I N -0.595 119.913 120.570 -0.105 0.000 2.142 233 I HA -0.204 3.966 4.170 -0.001 0.000 0.240 233 I C 2.353 178.388 176.117 -0.136 0.000 1.078 233 I CA 1.450 62.702 61.300 -0.080 0.000 1.343 233 I CB -0.862 37.127 38.000 -0.020 0.000 1.046 233 I HN -0.120 nan 8.210 nan 0.000 0.405 234 V N -0.744 119.052 119.914 -0.197 0.000 2.427 234 V HA -0.153 3.966 4.120 -0.001 0.000 0.248 234 V C 2.560 178.312 176.094 -0.570 0.000 1.051 234 V CA 1.515 63.648 62.300 -0.279 0.000 1.048 234 V CB -1.424 30.254 31.823 -0.241 0.000 0.666 234 V HN 0.331 nan 8.190 nan 0.000 0.456 235 A N 1.762 124.020 122.820 -0.936 0.000 1.940 235 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 235 A C 2.607 180.010 177.584 -0.302 0.000 1.176 235 A CA 2.649 54.053 52.037 -1.056 0.000 0.631 235 A CB -1.068 17.433 19.000 -0.831 0.000 0.814 235 A HN 0.994 nan 8.150 nan 0.000 0.446 236 S N -0.102 115.491 115.700 -0.179 0.000 2.423 236 S HA 0.125 4.595 4.470 -0.001 0.000 0.231 236 S C 2.004 176.627 174.600 0.039 0.000 1.014 236 S CA 1.173 59.349 58.200 -0.040 0.000 0.965 236 S CB -0.506 62.671 63.200 -0.038 0.000 0.785 236 S HN 0.857 nan 8.310 nan 0.000 0.495 237 A N 1.749 124.605 122.820 0.060 0.000 1.898 237 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 237 A C 1.998 179.751 177.584 0.281 0.000 1.181 237 A CA 1.654 53.786 52.037 0.158 0.000 0.620 237 A CB -1.149 17.949 19.000 0.164 0.000 0.819 237 A HN 0.638 nan 8.150 nan 0.000 0.442 238 H N 0.246 119.410 119.070 0.156 0.000 2.421 238 H HA -0.039 4.517 4.556 -0.001 0.000 0.298 238 H C 1.988 177.424 175.328 0.180 0.000 1.087 238 H CA 1.476 57.698 56.048 0.290 0.000 1.330 238 H CB 0.011 30.037 29.762 0.440 0.000 1.388 238 H HN 0.486 nan 8.280 nan 0.000 0.526 239 E N 0.046 120.380 120.200 0.223 0.000 2.106 239 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 239 E C 2.208 178.858 176.600 0.084 0.000 0.984 239 E CA 0.604 57.082 56.400 0.130 0.000 0.806 239 E CB -0.167 29.585 29.700 0.086 0.000 0.750 239 E HN 0.533 nan 8.360 nan 0.000 0.458 240 M N -0.048 119.601 119.600 0.082 0.000 2.065 240 M HA -0.188 4.292 4.480 -0.001 0.000 0.259 240 M C 2.438 178.754 176.300 0.026 0.000 1.069 240 M CA 1.450 56.780 55.300 0.050 0.000 1.110 240 M CB -0.302 32.331 32.600 0.055 0.000 1.328 240 M HN 0.070 nan 8.290 nan 0.000 0.405 241 M N 0.198 119.813 119.600 0.024 0.000 2.159 241 M HA -0.159 4.320 4.480 -0.001 0.000 0.263 241 M C 2.085 178.337 176.300 -0.079 0.000 1.063 241 M CA 1.775 57.032 55.300 -0.072 0.000 1.110 241 M CB -0.475 32.002 32.600 -0.205 0.000 1.374 241 M HN 0.088 nan 8.290 nan 0.000 0.411 242 R N -0.174 120.314 120.500 -0.021 0.000 2.083 242 R HA -0.182 4.157 4.340 -0.001 0.000 0.237 242 R C 1.766 178.059 176.300 -0.011 0.000 1.137 242 R CA 1.592 57.688 56.100 -0.007 0.000 0.951 242 R CB -0.093 30.231 30.300 0.040 0.000 0.851 242 R HN 0.198 nan 8.270 nan 0.000 0.434 243 K N 0.104 120.503 120.400 -0.001 0.000 2.155 243 K HA 0.021 4.340 4.320 -0.001 0.000 0.203 243 K C 1.936 178.524 176.600 -0.020 0.000 1.052 243 K CA 1.108 57.392 56.287 -0.006 0.000 0.948 243 K CB -0.309 32.192 32.500 0.002 0.000 0.728 243 K HN 0.287 nan 8.250 nan 0.000 0.448 244 A N 1.670 124.473 122.820 -0.029 0.000 1.908 244 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 244 A C 2.415 179.968 177.584 -0.051 0.000 1.181 244 A CA 2.200 54.211 52.037 -0.042 0.000 0.627 244 A CB -0.633 18.334 19.000 -0.054 0.000 0.818 244 A HN 0.286 nan 8.150 nan 0.000 0.445 245 A N -0.332 122.452 122.820 -0.059 0.000 1.933 245 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 245 A C 1.922 179.487 177.584 -0.032 0.000 1.175 245 A CA 1.625 53.629 52.037 -0.055 0.000 0.628 245 A CB -0.476 18.486 19.000 -0.064 0.000 0.814 245 A HN 0.662 nan 8.150 nan 0.000 0.444 246 E N -0.399 119.786 120.200 -0.025 0.000 2.152 246 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 246 E C 1.906 178.495 176.600 -0.020 0.000 0.983 246 E CA 0.677 57.067 56.400 -0.017 0.000 0.818 246 E CB -0.217 29.476 29.700 -0.012 0.000 0.758 246 E HN 0.611 nan 8.360 nan 0.000 0.467 247 L N 0.666 121.873 121.223 -0.026 0.000 2.083 247 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 247 L C 2.527 179.375 176.870 -0.037 0.000 1.083 247 L CA 1.018 55.838 54.840 -0.034 0.000 0.752 247 L CB -0.313 41.723 42.059 -0.039 0.000 0.899 247 L HN 0.139 nan 8.230 nan 0.000 0.433 248 A N -0.390 122.412 122.820 -0.030 0.000 1.898 248 A HA -0.284 4.035 4.320 -0.001 0.000 0.216 248 A C 1.917 179.508 177.584 0.011 0.000 1.181 248 A CA 1.961 53.991 52.037 -0.012 0.000 0.620 248 A CB -0.660 18.332 19.000 -0.013 0.000 0.819 248 A HN 0.456 nan 8.150 nan 0.000 0.442 249 D N -0.650 119.752 120.400 0.004 0.000 2.116 249 D HA -0.220 4.419 4.640 -0.001 0.000 0.193 249 D C 1.941 178.249 176.300 0.013 0.000 0.998 249 D CA 1.776 55.784 54.000 0.013 0.000 0.836 249 D CB -0.119 40.684 40.800 0.005 0.000 0.951 249 D HN 0.606 nan 8.370 nan 0.000 0.449 250 E N -0.828 119.370 120.200 -0.004 0.000 2.106 250 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 250 E C 2.008 178.602 176.600 -0.009 0.000 0.984 250 E CA 0.785 57.179 56.400 -0.009 0.000 0.806 250 E CB -0.135 29.552 29.700 -0.021 0.000 0.750 250 E HN 0.372 nan 8.360 nan 0.000 0.458 251 A N 1.213 124.015 122.820 -0.029 0.000 1.883 251 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 251 A C 2.124 179.748 177.584 0.066 0.000 1.186 251 A CA 1.753 53.754 52.037 -0.061 0.000 0.624 251 A CB -0.509 18.364 19.000 -0.211 0.000 0.822 251 A HN 0.172 nan 8.150 nan 0.000 0.444 252 R N -0.536 120.031 120.500 0.112 0.000 2.092 252 R HA -0.106 4.233 4.340 -0.001 0.000 0.231 252 R C 1.797 178.153 176.300 0.094 0.000 1.119 252 R CA 1.394 57.583 56.100 0.147 0.000 0.970 252 R CB -0.146 30.227 30.300 0.122 0.000 0.864 252 R HN 0.447 nan 8.270 nan 0.000 0.440 253 E N 0.712 120.945 120.200 0.055 0.000 2.153 253 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 253 E C 2.014 178.636 176.600 0.037 0.000 0.988 253 E CA 0.903 57.323 56.400 0.034 0.000 0.811 253 E CB -0.099 29.610 29.700 0.015 0.000 0.746 253 E HN 0.436 nan 8.360 nan 0.000 0.466 254 L N 1.073 122.322 121.223 0.045 0.000 2.093 254 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 254 L C 2.353 179.271 176.870 0.080 0.000 1.085 254 L CA 0.951 55.822 54.840 0.051 0.000 0.755 254 L CB -0.241 41.849 42.059 0.051 0.000 0.904 254 L HN 0.024 nan 8.230 nan 0.000 0.435 255 E N 0.439 120.709 120.200 0.117 0.000 2.106 255 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 255 E C 2.082 178.732 176.600 0.083 0.000 0.984 255 E CA 0.952 57.428 56.400 0.127 0.000 0.806 255 E CB -0.091 29.712 29.700 0.172 0.000 0.750 255 E HN 0.495 nan 8.360 nan 0.000 0.458 256 K N 1.013 121.452 120.400 0.065 0.000 2.044 256 K HA -0.139 4.181 4.320 -0.001 0.000 0.210 256 K C 2.357 178.968 176.600 0.019 0.000 1.049 256 K CA 1.773 58.079 56.287 0.032 0.000 0.927 256 K CB -0.307 32.198 32.500 0.010 0.000 0.713 256 K HN 0.100 nan 8.250 nan 0.000 0.443 257 S N 0.942 116.655 115.700 0.023 0.000 2.469 257 S HA -0.068 4.401 4.470 -0.001 0.000 0.238 257 S C 1.254 175.868 174.600 0.022 0.000 0.998 257 S CA 0.968 59.176 58.200 0.014 0.000 0.957 257 S CB -0.105 63.103 63.200 0.013 0.000 0.764 257 S HN 0.201 nan 8.310 nan 0.000 0.514 258 N N 1.328 120.051 118.700 0.038 0.000 2.214 258 N HA 0.111 4.851 4.740 -0.001 0.000 0.214 258 N C -0.351 175.186 175.510 0.045 0.000 1.132 258 N CA 0.471 53.546 53.050 0.042 0.000 0.856 258 N CB 0.005 38.525 38.487 0.055 0.000 1.020 258 N HN 0.383 nan 8.380 nan 0.000 0.509 259 D N 0.549 120.976 120.400 0.044 0.000 2.686 259 D HA -0.215 4.424 4.640 -0.001 0.000 0.235 259 D C -0.089 176.253 176.300 0.071 0.000 1.160 259 D CA 0.713 54.749 54.000 0.061 0.000 0.645 259 D CB -1.027 39.810 40.800 0.062 0.000 1.039 259 D HN 0.381 nan 8.370 nan 0.000 0.423 260 A N -0.247 122.615 122.820 0.069 0.000 2.605 260 A HA 0.423 4.742 4.320 -0.001 0.000 0.292 260 A C 0.368 177.986 177.584 0.056 0.000 1.055 260 A CA -0.153 51.921 52.037 0.061 0.000 0.969 260 A CB 0.799 19.837 19.000 0.062 0.000 1.236 260 A HN 0.160 nan 8.150 nan 0.000 0.534 261 V N 1.478 121.432 119.914 0.067 0.000 2.446 261 V HA 0.075 4.194 4.120 -0.001 0.000 0.276 261 V C 0.406 176.510 176.094 0.016 0.000 1.030 261 V CA -0.118 62.212 62.300 0.050 0.000 1.033 261 V CB 0.589 32.460 31.823 0.080 0.000 0.993 261 V HN 0.544 nan 8.190 nan 0.000 0.477 262 L N 8.104 129.306 121.223 -0.036 0.000 2.410 262 L HA 0.342 4.682 4.340 -0.001 0.000 0.273 262 L C 0.346 177.192 176.870 -0.041 0.000 1.144 262 L CA 0.684 55.491 54.840 -0.054 0.000 0.863 262 L CB 0.102 42.095 42.059 -0.110 0.000 1.140 262 L HN 0.608 nan 8.230 nan 0.000 0.463 263 R N 2.756 123.236 120.500 -0.032 0.000 2.621 263 R HA 0.591 4.930 4.340 -0.001 0.000 0.292 263 R C -0.722 175.547 176.300 -0.052 0.000 0.969 263 R CA -0.359 55.721 56.100 -0.033 0.000 0.887 263 R CB 1.702 31.989 30.300 -0.023 0.000 1.180 263 R HN 0.687 nan 8.270 nan 0.000 0.450 264 T N -0.605 113.908 114.554 -0.067 0.000 3.410 264 T HA 0.317 4.667 4.350 -0.001 0.000 0.328 264 T C -2.258 172.346 174.700 -0.161 0.000 1.567 264 T CA -1.751 60.288 62.100 -0.100 0.000 1.626 264 T CB 0.750 69.557 68.868 -0.101 0.000 0.939 264 T HN 0.295 nan 8.240 nan 0.000 0.656 265 P HA 0.341 nan 4.420 nan 0.000 0.276 265 P C -0.556 176.627 177.300 -0.195 0.000 1.252 265 P CA -0.423 62.603 63.100 -0.124 0.000 0.802 265 P CB 0.742 32.417 31.700 -0.040 0.000 1.035 266 H N -0.777 118.303 119.070 0.017 0.000 2.511 266 H HA 0.493 5.048 4.556 -0.001 0.000 0.346 266 H C 0.515 175.848 175.328 0.008 0.000 1.128 266 H CA -0.288 55.771 56.048 0.019 0.000 1.342 266 H CB 0.594 30.374 29.762 0.030 0.000 1.470 266 H HN 0.497 nan 8.280 nan 0.000 0.546 267 A N 3.769 126.668 122.820 0.131 0.000 2.287 267 A HA 0.248 4.568 4.320 -0.001 0.000 0.273 267 A C -1.382 176.244 177.584 0.069 0.000 1.091 267 A CA -1.449 50.631 52.037 0.072 0.000 0.817 267 A CB 0.091 19.119 19.000 0.047 0.000 1.069 267 A HN 0.612 nan 8.150 nan 0.000 0.492 268 P HA -0.152 nan 4.420 nan 0.000 0.219 268 P C 0.455 177.760 177.300 0.008 0.000 1.146 268 P CA 1.699 64.807 63.100 0.013 0.000 0.808 268 P CB 0.069 31.772 31.700 0.004 0.000 0.779 269 D N -2.103 118.309 120.400 0.020 0.000 2.328 269 D HA 0.088 4.728 4.640 -0.001 0.000 0.226 269 D C 1.401 177.720 176.300 0.032 0.000 1.066 269 D CA 0.509 54.519 54.000 0.017 0.000 0.861 269 D CB -0.746 40.064 40.800 0.016 0.000 0.912 269 D HN 0.221 nan 8.370 nan 0.000 0.521 270 G N 0.390 109.222 108.800 0.054 0.000 2.213 270 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.236 270 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.236 270 G C 0.330 175.329 174.900 0.166 0.000 0.991 270 G CA 0.192 45.344 45.100 0.087 0.000 0.629 270 G HN 0.637 nan 8.290 nan 0.000 0.517 271 K N 1.262 121.730 120.400 0.113 0.000 2.436 271 K HA 0.459 4.779 4.320 -0.001 0.000 0.275 271 K C 0.368 177.027 176.600 0.099 0.000 0.999 271 K CA 0.025 56.368 56.287 0.093 0.000 0.980 271 K CB 0.826 33.357 32.500 0.051 0.000 0.919 271 K HN 0.342 nan 8.250 nan 0.000 0.484 272 V N 6.643 126.589 119.914 0.055 0.000 2.406 272 V HA 0.275 4.395 4.120 -0.001 0.000 0.272 272 V C 0.312 176.377 176.094 -0.048 0.000 1.043 272 V CA -0.584 61.689 62.300 -0.045 0.000 0.915 272 V CB 0.446 32.230 31.823 -0.064 0.000 0.988 272 V HN 0.638 nan 8.190 nan 0.000 0.466 273 L N 3.394 124.576 121.223 -0.069 0.000 2.440 273 L HA 0.779 5.118 4.340 -0.001 0.000 0.262 273 L C 0.286 177.122 176.870 -0.057 0.000 1.072 273 L CA -0.324 54.489 54.840 -0.046 0.000 0.798 273 L CB 1.687 43.724 42.059 -0.036 0.000 1.307 273 L HN 0.654 nan 8.230 nan 0.000 0.475 274 S N -0.373 115.301 115.700 -0.043 0.000 2.537 274 S HA 0.684 5.153 4.470 -0.001 0.000 0.270 274 S C -1.632 172.947 174.600 -0.036 0.000 1.142 274 S CA -0.744 57.430 58.200 -0.043 0.000 0.870 274 S CB 1.528 64.705 63.200 -0.037 0.000 1.112 274 S HN 0.701 nan 8.310 nan 0.000 0.466 275 K N 1.840 122.220 120.400 -0.035 0.000 2.615 275 K HA 0.602 4.922 4.320 -0.001 0.000 0.291 275 K C -0.456 176.134 176.600 -0.017 0.000 1.017 275 K CA -1.030 55.242 56.287 -0.026 0.000 0.882 275 K CB 0.832 33.311 32.500 -0.035 0.000 1.522 275 K HN 0.391 nan 8.250 nan 0.000 0.412 276 R N 0.270 120.768 120.500 -0.002 0.000 2.437 276 R HA 0.197 4.536 4.340 -0.001 0.000 0.184 276 R C -0.219 176.107 176.300 0.044 0.000 0.850 276 R CA 0.084 56.193 56.100 0.016 0.000 1.073 276 R CB 0.314 30.623 30.300 0.015 0.000 1.336 276 R HN 0.499 nan 8.270 nan 0.000 0.640 277 K N 1.274 121.699 120.400 0.042 0.000 2.270 277 K HA 0.070 4.390 4.320 -0.001 0.000 0.276 277 K C 0.638 177.295 176.600 0.096 0.000 1.023 277 K CA -0.198 56.135 56.287 0.076 0.000 0.955 277 K CB 0.691 33.225 32.500 0.058 0.000 0.975 277 K HN -0.074 nan 8.250 nan 0.000 0.471 278 F N 2.517 122.470 119.950 0.006 0.000 2.120 278 F HA -0.242 4.285 4.527 0.000 0.000 0.300 278 F C 1.448 177.251 175.800 0.005 0.000 1.095 278 F CA 1.562 59.566 58.000 0.006 0.000 1.249 278 F CB 0.243 39.248 39.000 0.008 0.000 0.995 278 F HN 0.460 nan 8.300 nan 0.000 0.480 279 M N 0.482 120.099 119.600 0.028 0.000 2.495 279 M HA 0.075 4.554 4.480 -0.001 0.000 0.237 279 M C 0.248 176.509 176.300 -0.065 0.000 1.131 279 M CA 0.257 55.525 55.300 -0.054 0.000 1.032 279 M CB -1.479 31.156 32.600 0.059 0.000 1.513 279 M HN 0.232 nan 8.290 nan 0.000 0.488 280 E N 1.330 121.497 120.200 -0.054 0.000 2.227 280 E HA 0.120 4.470 4.350 -0.001 0.000 0.282 280 E C -0.945 175.617 176.600 -0.063 0.000 1.015 280 E CA -0.524 55.853 56.400 -0.039 0.000 0.823 280 E CB 1.073 30.764 29.700 -0.015 0.000 1.081 280 E HN 0.021 nan 8.360 nan 0.000 0.396 281 D N 5.641 126.011 120.400 -0.051 0.000 2.455 281 D HA 0.096 4.736 4.640 -0.001 0.000 0.241 281 D C -2.017 174.257 176.300 -0.044 0.000 1.138 281 D CA -1.092 52.876 54.000 -0.052 0.000 0.877 281 D CB 0.789 41.567 40.800 -0.037 0.000 1.187 281 D HN 0.391 nan 8.370 nan 0.000 0.451 282 P HA 0.188 nan 4.420 nan 0.000 0.275 282 P C -0.462 176.820 177.300 -0.029 0.000 1.227 282 P CA -0.044 63.032 63.100 -0.040 0.000 0.781 282 P CB 1.376 33.049 31.700 -0.045 0.000 0.906 283 E N 0.000 120.185 120.200 -0.025 0.000 2.725 283 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 283 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 283 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440