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 3dll_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLKTKYNDQV RPALMQQFGY SSVMAVPRIE KIVVNEGLGS SKEDSKAIDK DATA SEQUENCE AAKELALITL QKPIITKAKK SISNFKLRQG MPVGIKVTLR GERMYVFLEK DATA SEQUENCE LINIGLPRIR DFRGINPNAF DGRGNYNLGI KEQLIFPEIT YDMVDKTRGM DATA SEQUENCE DITIVTTAKT DEEARALLQS MGLPFRK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.954 176.000 -0.077 0.000 1.003 3 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 3 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 4 L N 1.310 122.480 121.223 -0.089 0.000 3.147 4 L HA -0.309 4.031 4.340 0.000 0.000 0.550 4 L C -0.702 176.037 176.870 -0.218 0.000 1.001 4 L CA 2.119 56.872 54.840 -0.145 0.000 1.283 4 L CB -0.390 41.562 42.059 -0.179 0.000 1.248 4 L HN 1.082 nan 8.230 nan 0.000 0.613 5 K N 1.690 122.013 120.400 -0.128 0.000 2.947 5 K HA -0.004 4.316 4.320 0.000 0.000 0.213 5 K C 1.173 177.791 176.600 0.030 0.000 2.404 5 K CA 0.389 56.633 56.287 -0.071 0.000 1.481 5 K CB -0.207 32.256 32.500 -0.061 0.000 2.676 5 K HN 0.602 nan 8.250 nan 0.000 0.516 6 T N 2.274 116.822 114.554 -0.010 0.000 3.035 6 T HA 0.024 4.374 4.350 0.000 0.000 0.268 6 T C 1.233 175.912 174.700 -0.035 0.000 1.109 6 T CA 0.897 62.989 62.100 -0.014 0.000 1.119 6 T CB 0.102 68.958 68.868 -0.019 0.000 0.900 6 T HN 0.063 nan 8.240 nan 0.000 0.503 7 K N 0.190 120.565 120.400 -0.041 0.000 2.365 7 K HA 0.110 4.430 4.320 0.000 0.000 0.197 7 K C 1.521 178.091 176.600 -0.051 0.000 1.042 7 K CA 0.449 56.703 56.287 -0.056 0.000 0.987 7 K CB -0.180 32.280 32.500 -0.067 0.000 0.779 7 K HN 0.475 nan 8.250 nan 0.000 0.484 8 Y N 1.426 121.630 120.300 -0.160 0.000 2.448 8 Y HA 0.074 4.624 4.550 0.000 0.000 0.289 8 Y C 0.609 176.457 175.900 -0.087 0.000 1.114 8 Y CA 0.281 58.292 58.100 -0.149 0.000 1.235 8 Y CB 0.325 38.668 38.460 -0.196 0.000 1.045 8 Y HN -0.024 nan 8.280 nan 0.000 0.554 9 N N -0.170 118.404 118.700 -0.209 0.000 2.867 9 N HA 0.228 4.968 4.740 0.000 0.000 0.326 9 N C -0.199 175.214 175.510 -0.163 0.000 1.355 9 N CA 0.400 53.303 53.050 -0.244 0.000 0.830 9 N CB -0.001 38.428 38.487 -0.097 0.000 1.152 9 N HN 0.053 nan 8.380 nan 0.000 0.569 10 D N -0.117 120.215 120.400 -0.113 0.000 4.089 10 D HA -0.247 4.393 4.640 0.000 0.000 0.141 10 D C 0.621 176.874 176.300 -0.078 0.000 0.858 10 D CA 1.103 55.057 54.000 -0.077 0.000 1.094 10 D CB -0.745 40.020 40.800 -0.059 0.000 0.550 10 D HN 0.579 nan 8.370 nan 0.000 0.562 11 Q N 1.039 120.800 119.800 -0.065 0.000 2.594 11 Q HA 0.016 4.356 4.340 0.000 0.000 0.219 11 Q C 0.610 176.564 176.000 -0.077 0.000 0.980 11 Q CA 0.696 56.467 55.803 -0.054 0.000 0.962 11 Q CB -0.042 28.670 28.738 -0.043 0.000 0.987 11 Q HN 0.374 nan 8.270 nan 0.000 0.553 12 V N -1.114 118.725 119.914 -0.125 0.000 5.356 12 V HA 0.060 4.180 4.120 0.000 0.000 0.145 12 V C 1.906 177.854 176.094 -0.244 0.000 0.911 12 V CA 0.215 62.396 62.300 -0.197 0.000 1.415 12 V CB -0.753 30.900 31.823 -0.284 0.000 2.421 12 V HN 0.190 nan 8.190 nan 0.000 0.351 13 R N 1.110 121.384 120.500 -0.378 0.000 2.191 13 R HA -0.267 4.073 4.340 0.000 0.000 0.248 13 R C -0.409 175.770 176.300 -0.201 0.000 1.127 13 R CA 3.138 59.021 56.100 -0.361 0.000 0.943 13 R CB -1.663 28.435 30.300 -0.336 0.000 0.891 13 R HN 0.443 nan 8.270 nan 0.000 0.439 14 P HA -0.113 nan 4.420 nan 0.000 0.208 14 P C 1.084 178.371 177.300 -0.022 0.000 1.195 14 P CA 2.248 65.314 63.100 -0.057 0.000 0.927 14 P CB -0.340 31.335 31.700 -0.042 0.000 0.778 15 A N -0.570 122.238 122.820 -0.020 0.000 1.971 15 A HA -0.318 4.002 4.320 0.000 0.000 0.231 15 A C 2.226 179.892 177.584 0.136 0.000 1.546 15 A CA 2.557 54.615 52.037 0.035 0.000 0.716 15 A CB -2.047 16.956 19.000 0.005 0.000 0.839 15 A HN 0.131 nan 8.150 nan 0.000 0.513 16 L N -1.845 119.409 121.223 0.051 0.000 1.955 16 L HA -0.263 4.077 4.340 0.000 0.000 0.213 16 L C 2.933 179.996 176.870 0.321 0.000 1.072 16 L CA 2.077 56.955 54.840 0.063 0.000 0.755 16 L CB -0.642 41.155 42.059 -0.437 0.000 0.888 16 L HN 0.502 nan 8.230 nan 0.000 0.432 17 M N -1.036 118.665 119.600 0.168 0.000 2.255 17 M HA -0.252 4.228 4.480 0.000 0.000 0.259 17 M C 2.144 178.571 176.300 0.212 0.000 1.071 17 M CA 1.472 56.913 55.300 0.236 0.000 1.074 17 M CB -0.497 32.178 32.600 0.125 0.000 1.384 17 M HN 0.317 nan 8.290 nan 0.000 0.415 18 Q N 0.507 120.418 119.800 0.185 0.000 1.822 18 Q HA -0.151 4.189 4.340 0.000 0.000 0.251 18 Q C 2.023 178.112 176.000 0.148 0.000 0.969 18 Q CA 1.458 57.340 55.803 0.130 0.000 0.875 18 Q CB -0.942 27.849 28.738 0.088 0.000 0.917 18 Q HN 0.580 nan 8.270 nan 0.000 0.428 19 Q N -0.494 119.409 119.800 0.171 0.000 2.389 19 Q HA -0.179 4.161 4.340 0.000 0.000 0.213 19 Q C 0.381 176.220 176.000 -0.270 0.000 0.989 19 Q CA 1.297 57.071 55.803 -0.048 0.000 0.891 19 Q CB 0.146 28.847 28.738 -0.061 0.000 0.923 19 Q HN 0.158 nan 8.270 nan 0.000 0.455 20 F N -1.985 117.997 119.950 0.052 0.000 2.007 20 F HA 0.561 5.088 4.527 0.000 0.000 0.214 20 F C 0.538 176.361 175.800 0.038 0.000 1.245 20 F CA 0.102 58.138 58.000 0.059 0.000 1.293 20 F CB 0.152 39.258 39.000 0.176 0.000 1.849 20 F HN -0.134 nan 8.300 nan 0.000 0.222 21 G N 0.113 109.137 108.800 0.373 0.000 3.160 21 G HA2 0.159 4.119 3.960 0.000 0.000 0.573 21 G HA3 0.159 4.119 3.960 0.000 0.000 0.573 21 G C -2.137 172.830 174.900 0.112 0.000 1.286 21 G CA -1.073 44.152 45.100 0.208 0.000 1.151 21 G HN 0.242 nan 8.290 nan 0.000 0.555 22 Y N 2.196 122.521 120.300 0.041 0.000 2.345 22 Y HA 0.481 5.031 4.550 0.000 0.000 0.331 22 Y C 1.689 177.600 175.900 0.018 0.000 0.959 22 Y CA -0.168 57.946 58.100 0.024 0.000 1.204 22 Y CB 2.011 40.472 38.460 0.001 0.000 1.135 22 Y HN 0.530 nan 8.280 nan 0.000 0.477 23 S N 1.027 116.782 115.700 0.093 0.000 2.441 23 S HA -0.142 4.328 4.470 0.000 0.000 0.242 23 S C 0.386 175.040 174.600 0.089 0.000 1.018 23 S CA 1.355 59.593 58.200 0.065 0.000 0.988 23 S CB -0.153 63.066 63.200 0.031 0.000 0.778 23 S HN 0.521 nan 8.310 nan 0.000 0.498 24 S N 0.487 116.272 115.700 0.141 0.000 2.707 24 S HA 0.324 4.794 4.470 0.000 0.000 0.312 24 S C 0.915 175.596 174.600 0.135 0.000 1.116 24 S CA -0.660 57.612 58.200 0.119 0.000 1.078 24 S CB 1.980 65.245 63.200 0.107 0.000 0.997 24 S HN 0.213 nan 8.310 nan 0.000 0.477 25 V N 1.057 121.014 119.914 0.071 0.000 2.720 25 V HA -0.120 4.000 4.120 0.000 0.000 0.256 25 V C 1.886 177.963 176.094 -0.027 0.000 1.082 25 V CA 1.167 63.474 62.300 0.011 0.000 1.101 25 V CB -0.808 31.016 31.823 0.002 0.000 0.693 25 V HN 0.738 nan 8.190 nan 0.000 0.479 26 M N 0.805 120.414 119.600 0.015 0.000 2.149 26 M HA -0.072 4.408 4.480 0.000 0.000 0.261 26 M C 2.341 178.640 176.300 -0.003 0.000 1.064 26 M CA 2.166 57.473 55.300 0.011 0.000 1.102 26 M CB -1.445 31.172 32.600 0.029 0.000 1.369 26 M HN 0.599 nan 8.290 nan 0.000 0.408 27 A N 0.167 123.010 122.820 0.039 0.000 1.821 27 A HA -0.022 4.298 4.320 0.000 0.000 0.215 27 A C 1.053 178.520 177.584 -0.195 0.000 1.216 27 A CA 0.881 52.968 52.037 0.083 0.000 0.615 27 A CB -1.175 18.078 19.000 0.420 0.000 0.862 27 A HN 0.261 nan 8.150 nan 0.000 0.450 28 V N 0.949 120.383 119.914 -0.800 0.000 3.281 28 V HA -0.145 3.975 4.120 0.000 0.000 0.261 28 V C -2.138 173.613 176.094 -0.571 0.000 1.731 28 V CA 0.109 61.637 62.300 -1.287 0.000 1.636 28 V CB -1.522 29.832 31.823 -0.782 0.000 0.835 28 V HN 0.493 nan 8.190 nan 0.000 0.398 29 P HA 0.071 nan 4.420 nan 0.000 0.268 29 P C 0.227 177.465 177.300 -0.103 0.000 1.189 29 P CA 0.669 63.649 63.100 -0.201 0.000 0.771 29 P CB 0.459 32.042 31.700 -0.196 0.000 0.822 30 R N 1.513 122.010 120.500 -0.005 0.000 3.003 30 R HA 0.591 4.931 4.340 0.000 0.000 0.251 30 R C -0.220 176.130 176.300 0.083 0.000 1.265 30 R CA -1.027 55.130 56.100 0.095 0.000 1.026 30 R CB 1.041 31.379 30.300 0.063 0.000 1.307 30 R HN 0.312 nan 8.270 nan 0.000 0.475 31 I N 1.570 122.177 120.570 0.062 0.000 2.997 31 I HA 0.081 4.251 4.170 0.000 0.000 0.329 31 I C 1.398 177.445 176.117 -0.117 0.000 1.367 31 I CA 0.003 61.298 61.300 -0.008 0.000 0.902 31 I CB 0.650 38.650 38.000 0.000 0.000 2.104 31 I HN 0.744 nan 8.210 nan 0.000 0.581 32 E N 3.783 123.942 120.200 -0.068 0.000 2.160 32 E HA -0.286 4.064 4.350 0.000 0.000 0.237 32 E C 0.594 177.119 176.600 -0.125 0.000 1.069 32 E CA 2.161 58.511 56.400 -0.083 0.000 0.950 32 E CB 0.285 29.962 29.700 -0.038 0.000 0.832 32 E HN 0.653 nan 8.360 nan 0.000 0.496 33 K N -1.625 118.717 120.400 -0.097 0.000 2.617 33 K HA 0.519 4.839 4.320 0.000 0.000 0.293 33 K C -1.150 175.416 176.600 -0.056 0.000 1.034 33 K CA -0.791 55.434 56.287 -0.104 0.000 0.884 33 K CB 0.985 33.439 32.500 -0.077 0.000 1.541 33 K HN 0.121 nan 8.250 nan 0.000 0.409 34 I N 0.475 121.020 120.570 -0.042 0.000 3.042 34 I HA 0.651 4.821 4.170 0.000 0.000 0.310 34 I C -0.960 175.160 176.117 0.005 0.000 1.117 34 I CA -1.350 59.957 61.300 0.011 0.000 1.003 34 I CB 2.392 40.427 38.000 0.058 0.000 1.228 34 I HN 0.428 nan 8.210 nan 0.000 0.443 35 V N 2.849 122.775 119.914 0.020 0.000 3.204 35 V HA 0.328 4.448 4.120 0.000 0.000 0.298 35 V C -1.110 174.984 176.094 -0.001 0.000 1.328 35 V CA -0.709 61.586 62.300 -0.009 0.000 1.035 35 V CB 2.541 34.352 31.823 -0.019 0.000 1.095 35 V HN 0.360 nan 8.190 nan 0.000 0.442 36 V N 2.594 122.484 119.914 -0.040 0.000 2.304 36 V HA 0.361 4.481 4.120 0.000 0.000 0.278 36 V C 0.076 176.143 176.094 -0.045 0.000 1.018 36 V CA -0.412 61.861 62.300 -0.044 0.000 0.814 36 V CB 1.148 32.903 31.823 -0.114 0.000 1.021 36 V HN 0.888 nan 8.190 nan 0.000 0.440 37 N N 3.562 122.247 118.700 -0.025 0.000 2.415 37 N HA 0.180 4.920 4.740 0.000 0.000 0.246 37 N C -0.314 175.182 175.510 -0.025 0.000 1.078 37 N CA -0.414 52.620 53.050 -0.025 0.000 0.942 37 N CB 0.771 39.247 38.487 -0.017 0.000 1.140 37 N HN 0.550 nan 8.380 nan 0.000 0.501 38 E N 2.905 123.086 120.200 -0.032 0.000 2.490 38 E HA 0.257 4.607 4.350 0.000 0.000 0.232 38 E C -0.296 176.292 176.600 -0.020 0.000 1.091 38 E CA -0.561 55.822 56.400 -0.029 0.000 1.050 38 E CB 0.292 29.967 29.700 -0.041 0.000 1.342 38 E HN 0.632 nan 8.360 nan 0.000 0.454 39 G N 3.294 112.085 108.800 -0.015 0.000 2.508 39 G HA2 0.321 4.281 3.960 0.000 0.000 0.301 39 G HA3 0.321 4.281 3.960 0.000 0.000 0.301 39 G C 0.021 174.916 174.900 -0.007 0.000 0.965 39 G CA -0.222 44.871 45.100 -0.011 0.000 1.339 39 G HN 0.322 nan 8.290 nan 0.000 0.455 40 L N 2.911 124.130 121.223 -0.006 0.000 2.568 40 L HA 0.637 4.977 4.340 0.000 0.000 0.187 40 L C 2.444 179.315 176.870 0.002 0.000 1.489 40 L CA 0.925 55.764 54.840 -0.001 0.000 3.061 40 L CB -1.323 40.736 42.059 -0.001 0.000 2.895 40 L HN 0.620 nan 8.230 nan 0.000 0.999 41 G N -0.665 108.138 108.800 0.004 0.000 2.651 41 G HA2 -0.366 3.594 3.960 0.000 0.000 0.387 41 G HA3 -0.366 3.594 3.960 0.000 0.000 0.387 41 G C 0.913 175.820 174.900 0.012 0.000 1.291 41 G CA 1.665 46.770 45.100 0.008 0.000 0.958 41 G HN 0.689 nan 8.290 nan 0.000 0.549 42 S N -2.385 113.323 115.700 0.014 0.000 4.158 42 S HA -0.369 4.101 4.470 0.000 0.000 0.539 42 S C 2.239 176.858 174.600 0.032 0.000 1.860 42 S CA 3.644 61.857 58.200 0.021 0.000 4.243 42 S CB -1.799 61.410 63.200 0.015 0.000 0.295 42 S HN 2.491 nan 8.310 nan 0.000 0.455 43 S N 1.702 117.423 115.700 0.035 0.000 2.527 43 S HA 0.180 4.650 4.470 0.000 0.000 0.222 43 S C 0.415 175.032 174.600 0.029 0.000 0.985 43 S CA 0.558 58.782 58.200 0.041 0.000 0.921 43 S CB -0.125 63.104 63.200 0.047 0.000 0.772 43 S HN 0.522 nan 8.310 nan 0.000 0.529 44 K N 2.248 122.661 120.400 0.023 0.000 2.385 44 K HA 0.224 4.544 4.320 0.000 0.000 0.229 44 K C -0.649 175.960 176.600 0.015 0.000 1.089 44 K CA -0.049 56.248 56.287 0.018 0.000 1.060 44 K CB 0.656 33.166 32.500 0.016 0.000 1.698 44 K HN 0.419 nan 8.250 nan 0.000 0.469 45 E N 3.040 123.249 120.200 0.016 0.000 1.842 45 E HA -0.013 4.337 4.350 0.000 0.000 0.278 45 E C -0.761 175.846 176.600 0.011 0.000 1.171 45 E CA -0.234 56.174 56.400 0.013 0.000 1.127 45 E CB 0.099 29.807 29.700 0.013 0.000 1.100 45 E HN 0.270 nan 8.360 nan 0.000 0.456 46 D N 1.191 121.597 120.400 0.010 0.000 2.225 46 D HA 0.048 4.688 4.640 0.000 0.000 0.249 46 D C 0.726 177.030 176.300 0.007 0.000 1.052 46 D CA -0.056 53.950 54.000 0.010 0.000 0.909 46 D CB 2.036 42.843 40.800 0.012 0.000 1.186 46 D HN 0.437 nan 8.370 nan 0.000 0.431 47 S N 0.818 116.522 115.700 0.007 0.000 2.731 47 S HA 0.018 4.489 4.470 0.000 0.000 0.244 47 S C 1.264 175.867 174.600 0.004 0.000 1.084 47 S CA -0.257 57.945 58.200 0.004 0.000 0.877 47 S CB 0.260 63.463 63.200 0.003 0.000 0.798 47 S HN 0.270 nan 8.310 nan 0.000 0.496 48 K N 1.892 122.295 120.400 0.006 0.000 2.217 48 K HA 0.283 4.603 4.320 0.000 0.000 0.202 48 K C 1.630 178.235 176.600 0.009 0.000 1.051 48 K CA 1.008 57.299 56.287 0.007 0.000 0.952 48 K CB -0.186 32.320 32.500 0.009 0.000 0.736 48 K HN 0.472 nan 8.250 nan 0.000 0.453 49 A N 0.802 123.628 122.820 0.011 0.000 2.415 49 A HA 0.197 4.517 4.320 0.000 0.000 0.248 49 A C 1.490 179.078 177.584 0.007 0.000 1.299 49 A CA -0.126 51.918 52.037 0.013 0.000 0.899 49 A CB -0.386 18.624 19.000 0.018 0.000 0.997 49 A HN 0.083 nan 8.150 nan 0.000 0.506 50 I N 0.585 121.157 120.570 0.003 0.000 2.146 50 I HA -0.164 4.006 4.170 0.000 0.000 0.231 50 I C 1.589 177.703 176.117 -0.005 0.000 1.063 50 I CA 1.409 62.708 61.300 -0.002 0.000 1.340 50 I CB -0.318 37.681 38.000 -0.003 0.000 1.100 50 I HN 0.448 nan 8.210 nan 0.000 0.403 51 D N 1.541 121.937 120.400 -0.005 0.000 2.400 51 D HA -0.160 4.480 4.640 0.000 0.000 0.242 51 D C 1.601 177.897 176.300 -0.006 0.000 1.077 51 D CA 0.247 54.242 54.000 -0.009 0.000 0.943 51 D CB -0.234 40.561 40.800 -0.009 0.000 0.882 51 D HN 0.265 nan 8.370 nan 0.000 0.529 52 K N 2.086 122.485 120.400 -0.001 0.000 1.975 52 K HA -0.238 4.082 4.320 0.000 0.000 0.225 52 K C 2.017 178.617 176.600 0.001 0.000 1.050 52 K CA 2.055 58.346 56.287 0.007 0.000 0.992 52 K CB -0.747 31.760 32.500 0.012 0.000 0.738 52 K HN 0.168 nan 8.250 nan 0.000 0.446 53 A N 0.779 123.594 122.820 -0.009 0.000 1.873 53 A HA -0.037 4.283 4.320 0.000 0.000 0.215 53 A C 2.387 179.950 177.584 -0.035 0.000 1.186 53 A CA 2.681 54.704 52.037 -0.023 0.000 0.616 53 A CB -1.057 17.923 19.000 -0.034 0.000 0.823 53 A HN 0.596 nan 8.150 nan 0.000 0.442 54 A N 0.354 123.153 122.820 -0.034 0.000 1.879 54 A HA -0.390 3.930 4.320 0.000 0.000 0.234 54 A C 2.080 179.640 177.584 -0.040 0.000 1.742 54 A CA 2.747 54.761 52.037 -0.039 0.000 0.775 54 A CB -0.821 18.162 19.000 -0.029 0.000 0.849 54 A HN 0.422 nan 8.150 nan 0.000 0.487 55 K N -0.293 120.090 120.400 -0.028 0.000 2.059 55 K HA -0.214 4.106 4.320 0.000 0.000 0.212 55 K C 1.860 178.443 176.600 -0.030 0.000 1.050 55 K CA 2.043 58.316 56.287 -0.024 0.000 0.927 55 K CB -0.691 31.800 32.500 -0.014 0.000 0.714 55 K HN 0.825 nan 8.250 nan 0.000 0.447 56 E N 0.786 120.969 120.200 -0.029 0.000 2.028 56 E HA -0.099 4.251 4.350 0.000 0.000 0.191 56 E C 2.136 178.694 176.600 -0.070 0.000 0.988 56 E CA 0.842 57.222 56.400 -0.033 0.000 0.799 56 E CB -0.287 29.401 29.700 -0.021 0.000 0.755 56 E HN 0.182 nan 8.360 nan 0.000 0.447 57 L N 0.701 121.869 121.223 -0.091 0.000 2.351 57 L HA -0.197 4.143 4.340 0.000 0.000 0.220 57 L C 2.353 179.130 176.870 -0.154 0.000 1.127 57 L CA 0.744 55.498 54.840 -0.144 0.000 0.786 57 L CB -0.569 41.414 42.059 -0.127 0.000 0.914 57 L HN 0.155 nan 8.230 nan 0.000 0.443 58 A N -0.294 122.465 122.820 -0.102 0.000 2.030 58 A HA 0.121 4.441 4.320 0.000 0.000 0.215 58 A C 2.027 179.568 177.584 -0.072 0.000 1.164 58 A CA 0.665 52.650 52.037 -0.086 0.000 0.697 58 A CB -0.110 18.857 19.000 -0.056 0.000 0.827 58 A HN 0.382 nan 8.150 nan 0.000 0.457 59 L N -0.210 120.980 121.223 -0.055 0.000 2.616 59 L HA 0.207 4.547 4.340 0.000 0.000 0.229 59 L C 1.924 178.793 176.870 -0.002 0.000 1.110 59 L CA 0.163 54.992 54.840 -0.019 0.000 0.884 59 L CB -0.018 42.042 42.059 0.002 0.000 1.115 59 L HN 0.583 nan 8.230 nan 0.000 0.481 60 I N -3.436 117.097 120.570 -0.061 0.000 2.956 60 I HA 0.027 4.197 4.170 0.000 0.000 0.233 60 I C 2.347 178.301 176.117 -0.271 0.000 1.054 60 I CA 1.076 62.362 61.300 -0.024 0.000 1.456 60 I CB -1.039 36.889 38.000 -0.120 0.000 1.297 60 I HN 0.055 nan 8.210 nan 0.000 0.448 61 T N -0.788 113.271 114.554 -0.825 0.000 3.088 61 T HA 0.182 4.532 4.350 0.000 0.000 0.259 61 T C 0.987 175.380 174.700 -0.512 0.000 1.122 61 T CA -0.194 61.092 62.100 -1.356 0.000 1.095 61 T CB -0.488 67.744 68.868 -1.060 0.000 0.930 61 T HN 0.363 nan 8.240 nan 0.000 0.508 62 L N 0.693 121.746 121.223 -0.283 0.000 3.339 62 L HA -0.206 4.134 4.340 0.000 0.000 0.610 62 L C -0.710 176.079 176.870 -0.135 0.000 1.015 62 L CA 0.597 55.355 54.840 -0.138 0.000 1.223 62 L CB -0.807 41.217 42.059 -0.058 0.000 1.327 62 L HN 0.755 nan 8.230 nan 0.000 0.716 63 Q N 2.313 122.038 119.800 -0.125 0.000 2.898 63 Q HA 0.114 4.454 4.340 0.000 0.000 0.228 63 Q C -1.295 174.649 176.000 -0.094 0.000 1.012 63 Q CA -0.863 54.878 55.803 -0.103 0.000 0.972 63 Q CB 1.183 29.850 28.738 -0.119 0.000 2.038 63 Q HN 0.460 nan 8.270 nan 0.000 0.497 64 K N 4.276 124.634 120.400 -0.069 0.000 2.378 64 K HA 0.280 4.600 4.320 0.000 0.000 0.288 64 K C -2.138 174.423 176.600 -0.063 0.000 1.057 64 K CA -1.142 55.109 56.287 -0.059 0.000 0.971 64 K CB 0.601 33.075 32.500 -0.044 0.000 0.975 64 K HN 0.283 nan 8.250 nan 0.000 0.475 65 P HA 0.034 nan 4.420 nan 0.000 0.274 65 P C -0.692 176.578 177.300 -0.049 0.000 1.231 65 P CA -0.243 62.817 63.100 -0.066 0.000 0.790 65 P CB 0.827 32.484 31.700 -0.072 0.000 0.951 66 I N 3.083 123.625 120.570 -0.047 0.000 2.337 66 I HA 0.224 4.394 4.170 0.000 0.000 0.285 66 I C 0.331 176.429 176.117 -0.032 0.000 1.041 66 I CA -1.140 60.139 61.300 -0.036 0.000 1.199 66 I CB -0.036 37.943 38.000 -0.034 0.000 1.370 66 I HN 0.167 nan 8.210 nan 0.000 0.470 67 I N 6.933 127.487 120.570 -0.028 0.000 2.574 67 I HA 0.018 4.188 4.170 0.000 0.000 0.291 67 I C 0.783 176.888 176.117 -0.019 0.000 1.131 67 I CA -0.029 61.257 61.300 -0.023 0.000 1.352 67 I CB -0.363 37.625 38.000 -0.019 0.000 1.431 67 I HN 0.576 nan 8.210 nan 0.000 0.543 68 T N 4.036 118.578 114.554 -0.020 0.000 3.462 68 T HA 0.135 4.485 4.350 0.000 0.000 0.257 68 T C 0.561 175.253 174.700 -0.013 0.000 1.015 68 T CA -0.756 61.334 62.100 -0.016 0.000 1.135 68 T CB -0.342 68.515 68.868 -0.017 0.000 1.061 68 T HN 0.446 nan 8.240 nan 0.000 0.772 69 K N 1.728 122.121 120.400 -0.011 0.000 2.584 69 K HA 0.113 4.433 4.320 0.000 0.000 0.277 69 K C 0.969 177.565 176.600 -0.007 0.000 0.960 69 K CA 0.275 56.558 56.287 -0.008 0.000 0.975 69 K CB 0.100 32.596 32.500 -0.007 0.000 0.885 69 K HN 0.837 nan 8.250 nan 0.000 0.515 70 A N 2.403 125.220 122.820 -0.004 0.000 2.540 70 A HA -0.052 4.268 4.320 0.000 0.000 0.239 70 A C 1.248 178.831 177.584 -0.003 0.000 1.061 70 A CA 0.071 52.106 52.037 -0.002 0.000 0.758 70 A CB 0.312 19.313 19.000 0.002 0.000 0.991 70 A HN 0.769 nan 8.150 nan 0.000 0.502 71 K N 1.376 121.774 120.400 -0.004 0.000 2.588 71 K HA -0.190 4.130 4.320 0.000 0.000 0.196 71 K C 0.365 176.965 176.600 -0.001 0.000 1.044 71 K CA 1.945 58.230 56.287 -0.004 0.000 0.934 71 K CB -0.402 32.095 32.500 -0.005 0.000 0.773 71 K HN 0.873 nan 8.250 nan 0.000 0.489 72 K N -1.659 118.742 120.400 0.001 0.000 3.606 72 K HA -0.110 4.210 4.320 0.000 0.000 0.255 72 K C -0.382 176.222 176.600 0.008 0.000 1.053 72 K CA 0.819 57.108 56.287 0.004 0.000 1.054 72 K CB -1.644 30.858 32.500 0.003 0.000 1.288 72 K HN 0.160 nan 8.250 nan 0.000 0.553 73 S N 0.726 116.430 115.700 0.007 0.000 2.711 73 S HA -0.098 4.372 4.470 0.000 0.000 0.320 73 S C 1.004 175.616 174.600 0.020 0.000 1.240 73 S CA 0.786 58.992 58.200 0.011 0.000 1.034 73 S CB 0.124 63.327 63.200 0.005 0.000 0.741 73 S HN 0.295 nan 8.310 nan 0.000 0.496 74 I N 1.113 121.699 120.570 0.027 0.000 3.994 74 I HA 0.066 4.236 4.170 0.000 0.000 0.323 74 I C 0.442 176.593 176.117 0.056 0.000 1.501 74 I CA -0.244 61.079 61.300 0.037 0.000 1.112 74 I CB 0.251 38.268 38.000 0.027 0.000 1.254 74 I HN 0.424 nan 8.210 nan 0.000 0.495 75 S N 1.861 117.597 115.700 0.059 0.000 2.511 75 S HA -0.205 4.265 4.470 0.000 0.000 0.279 75 S C 1.411 176.103 174.600 0.153 0.000 1.330 75 S CA 0.813 59.063 58.200 0.083 0.000 1.017 75 S CB 0.150 63.384 63.200 0.056 0.000 0.800 75 S HN 0.574 nan 8.310 nan 0.000 0.498 76 N N 0.758 119.574 118.700 0.193 0.000 2.165 76 N HA -0.206 4.534 4.740 0.000 0.000 0.200 76 N C 0.292 175.942 175.510 0.234 0.000 0.991 76 N CA 2.007 55.194 53.050 0.229 0.000 0.904 76 N CB -0.450 38.244 38.487 0.344 0.000 1.068 76 N HN 0.455 nan 8.380 nan 0.000 0.530 77 F N 0.292 120.241 119.950 -0.001 0.000 2.110 77 F HA 0.221 4.748 4.527 0.000 0.000 0.267 77 F C 1.288 177.088 175.800 -0.001 0.000 1.141 77 F CA -0.405 57.595 58.000 -0.001 0.000 1.197 77 F CB -0.324 38.676 39.000 -0.001 0.000 1.674 77 F HN -0.128 nan 8.300 nan 0.000 0.512 78 K N 1.411 121.941 120.400 0.217 0.000 2.294 78 K HA 0.389 4.709 4.320 0.000 0.000 0.288 78 K C -1.724 174.935 176.600 0.098 0.000 1.072 78 K CA 0.213 56.566 56.287 0.109 0.000 0.960 78 K CB -0.627 31.924 32.500 0.084 0.000 1.043 78 K HN 0.388 nan 8.250 nan 0.000 0.455 79 L N 3.066 124.333 121.223 0.073 0.000 2.654 79 L HA 0.618 4.958 4.340 0.000 0.000 0.257 79 L C -0.983 175.909 176.870 0.035 0.000 1.093 79 L CA -0.964 53.907 54.840 0.051 0.000 0.903 79 L CB 1.630 43.721 42.059 0.052 0.000 1.520 79 L HN 0.709 nan 8.230 nan 0.000 0.402 80 R N 0.343 120.858 120.500 0.025 0.000 3.429 80 R HA 0.126 4.466 4.340 0.000 0.000 0.277 80 R C -0.207 176.100 176.300 0.012 0.000 0.978 80 R CA -0.326 55.784 56.100 0.018 0.000 0.891 80 R CB 0.353 30.662 30.300 0.016 0.000 1.299 80 R HN 0.741 nan 8.270 nan 0.000 0.541 81 Q N 1.478 121.284 119.800 0.009 0.000 1.900 81 Q HA -0.089 4.252 4.340 0.000 0.000 0.219 81 Q C 0.738 176.741 176.000 0.004 0.000 1.012 81 Q CA 2.574 58.380 55.803 0.006 0.000 0.876 81 Q CB -0.691 28.050 28.738 0.005 0.000 0.952 81 Q HN 0.807 nan 8.270 nan 0.000 0.419 82 G N 1.198 110.000 108.800 0.004 0.000 2.690 82 G HA2 0.353 4.313 3.960 0.000 0.000 0.294 82 G HA3 0.353 4.313 3.960 0.000 0.000 0.294 82 G C -0.722 174.179 174.900 0.003 0.000 0.793 82 G CA -0.070 45.032 45.100 0.002 0.000 1.818 82 G HN 0.331 nan 8.290 nan 0.000 0.515 83 M N 2.365 121.966 119.600 0.002 0.000 2.437 83 M HA 0.171 4.651 4.480 0.000 0.000 0.203 83 M C -2.899 173.401 176.300 0.000 0.000 0.957 83 M CA -1.191 54.111 55.300 0.002 0.000 0.872 83 M CB 3.549 36.152 32.600 0.006 0.000 2.556 83 M HN 0.032 nan 8.290 nan 0.000 0.428 84 P HA 0.041 nan 4.420 nan 0.000 0.264 84 P C 0.224 177.521 177.300 -0.005 0.000 1.236 84 P CA -0.202 62.895 63.100 -0.005 0.000 0.811 84 P CB 0.326 32.022 31.700 -0.007 0.000 0.840 85 V N 3.034 122.945 119.914 -0.006 0.000 3.083 85 V HA 0.461 4.581 4.120 0.000 0.000 0.180 85 V C 1.134 177.222 176.094 -0.010 0.000 1.214 85 V CA 0.616 62.913 62.300 -0.006 0.000 1.403 85 V CB -1.583 30.237 31.823 -0.006 0.000 1.132 85 V HN 0.427 nan 8.190 nan 0.000 0.475 86 G N 0.162 108.955 108.800 -0.012 0.000 2.630 86 G HA2 0.430 4.390 3.960 0.000 0.000 0.236 86 G HA3 0.430 4.390 3.960 0.000 0.000 0.236 86 G C -0.571 174.317 174.900 -0.020 0.000 1.248 86 G CA -0.289 44.801 45.100 -0.016 0.000 0.844 86 G HN 0.583 nan 8.290 nan 0.000 0.588 87 I N 0.936 121.491 120.570 -0.026 0.000 2.410 87 I HA 0.331 4.501 4.170 0.000 0.000 0.286 87 I C 0.254 176.346 176.117 -0.041 0.000 1.009 87 I CA -0.571 60.709 61.300 -0.033 0.000 1.111 87 I CB 1.777 39.755 38.000 -0.038 0.000 1.262 87 I HN 0.412 nan 8.210 nan 0.000 0.443 88 K N 6.024 126.399 120.400 -0.041 0.000 2.258 88 K HA 0.869 5.189 4.320 0.000 0.000 0.236 88 K C -1.430 175.136 176.600 -0.057 0.000 1.008 88 K CA -0.532 55.728 56.287 -0.045 0.000 0.869 88 K CB 2.356 34.835 32.500 -0.035 0.000 1.171 88 K HN 0.394 nan 8.250 nan 0.000 0.447 89 V N 0.510 120.386 119.914 -0.064 0.000 2.857 89 V HA 0.081 4.201 4.120 0.000 0.000 0.267 89 V C -0.833 175.217 176.094 -0.073 0.000 1.193 89 V CA -1.138 61.117 62.300 -0.075 0.000 0.933 89 V CB 0.828 32.588 31.823 -0.104 0.000 1.073 89 V HN 0.825 nan 8.190 nan 0.000 0.479 90 T N 5.967 120.487 114.554 -0.058 0.000 2.754 90 T HA 0.471 4.821 4.350 0.000 0.000 0.282 90 T C 0.164 174.830 174.700 -0.057 0.000 0.923 90 T CA 0.131 62.200 62.100 -0.051 0.000 1.164 90 T CB -0.014 68.828 68.868 -0.043 0.000 0.873 90 T HN 0.470 nan 8.240 nan 0.000 0.537 91 L N 5.304 126.496 121.223 -0.052 0.000 2.371 91 L HA 0.657 4.997 4.340 0.000 0.000 0.272 91 L C 0.912 177.743 176.870 -0.064 0.000 1.124 91 L CA -0.422 54.390 54.840 -0.046 0.000 0.816 91 L CB 0.393 42.452 42.059 -0.001 0.000 1.129 91 L HN 0.719 nan 8.230 nan 0.000 0.448 92 R N 0.938 121.388 120.500 -0.083 0.000 2.764 92 R HA 0.614 4.954 4.340 0.000 0.000 0.276 92 R C 0.264 176.466 176.300 -0.165 0.000 1.021 92 R CA -0.453 55.562 56.100 -0.142 0.000 0.870 92 R CB 0.300 30.533 30.300 -0.111 0.000 1.293 92 R HN 0.622 nan 8.270 nan 0.000 0.469 93 G N 1.180 109.840 108.800 -0.234 0.000 2.672 93 G HA2 -0.520 3.440 3.960 0.000 0.000 0.332 93 G HA3 -0.520 3.440 3.960 0.000 0.000 0.332 93 G C 0.758 175.579 174.900 -0.131 0.000 1.213 93 G CA 1.270 46.259 45.100 -0.186 0.000 0.980 93 G HN 0.991 nan 8.290 nan 0.000 0.548 94 E N 0.311 120.532 120.200 0.034 0.000 2.201 94 E HA 0.181 4.531 4.350 0.000 0.000 0.193 94 E C 2.453 179.131 176.600 0.130 0.000 0.957 94 E CA 0.398 56.898 56.400 0.167 0.000 0.858 94 E CB -0.124 29.641 29.700 0.109 0.000 0.816 94 E HN 0.594 nan 8.360 nan 0.000 0.475 95 R N 0.965 121.497 120.500 0.052 0.000 2.127 95 R HA -0.136 4.204 4.340 0.000 0.000 0.238 95 R C 2.702 179.054 176.300 0.086 0.000 1.134 95 R CA 2.270 58.402 56.100 0.054 0.000 0.975 95 R CB -0.603 29.701 30.300 0.007 0.000 0.865 95 R HN 0.464 nan 8.270 nan 0.000 0.447 96 M N -1.681 117.933 119.600 0.023 0.000 2.156 96 M HA -0.109 4.371 4.480 0.000 0.000 0.264 96 M C 1.434 177.822 176.300 0.147 0.000 1.067 96 M CA 1.700 57.021 55.300 0.035 0.000 1.131 96 M CB -0.484 32.027 32.600 -0.147 0.000 1.368 96 M HN 0.036 nan 8.290 nan 0.000 0.416 97 Y N 0.861 121.180 120.300 0.031 0.000 2.639 97 Y HA -0.065 4.485 4.550 0.000 0.000 0.297 97 Y C 1.944 177.864 175.900 0.034 0.000 1.151 97 Y CA -0.042 58.066 58.100 0.014 0.000 1.335 97 Y CB 0.207 38.651 38.460 -0.027 0.000 0.994 97 Y HN 0.165 nan 8.280 nan 0.000 0.548 98 V N -1.574 118.474 119.914 0.223 0.000 2.599 98 V HA -0.199 3.921 4.120 0.000 0.000 0.237 98 V C 1.579 177.784 176.094 0.184 0.000 1.081 98 V CA 0.875 63.273 62.300 0.163 0.000 1.107 98 V CB -0.573 31.337 31.823 0.144 0.000 0.808 98 V HN 0.238 nan 8.190 nan 0.000 0.486 99 F N 0.733 120.722 119.950 0.066 0.000 2.293 99 F HA -0.108 4.419 4.527 0.000 0.000 0.300 99 F C 1.952 177.806 175.800 0.090 0.000 1.086 99 F CA 1.148 59.186 58.000 0.064 0.000 1.375 99 F CB -0.199 38.822 39.000 0.036 0.000 1.045 99 F HN 0.108 nan 8.300 nan 0.000 0.516 100 L N 0.879 122.168 121.223 0.109 0.000 1.989 100 L HA -0.201 4.139 4.340 0.000 0.000 0.211 100 L C 2.341 179.198 176.870 -0.022 0.000 1.071 100 L CA 2.388 57.258 54.840 0.051 0.000 0.749 100 L CB -1.382 40.797 42.059 0.200 0.000 0.890 100 L HN 0.319 nan 8.230 nan 0.000 0.431 101 E N -0.177 120.035 120.200 0.020 0.000 2.049 101 E HA -0.292 4.058 4.350 0.000 0.000 0.198 101 E C 1.991 178.552 176.600 -0.065 0.000 1.007 101 E CA 1.845 58.236 56.400 -0.015 0.000 0.809 101 E CB -0.146 29.556 29.700 0.004 0.000 0.749 101 E HN 0.513 nan 8.360 nan 0.000 0.450 102 K N -0.370 119.982 120.400 -0.080 0.000 2.520 102 K HA -0.176 4.144 4.320 0.000 0.000 0.198 102 K C 1.696 178.193 176.600 -0.173 0.000 1.045 102 K CA 0.913 57.138 56.287 -0.104 0.000 0.934 102 K CB -0.018 32.436 32.500 -0.077 0.000 0.766 102 K HN 0.215 nan 8.250 nan 0.000 0.483 103 L N -1.119 119.979 121.223 -0.208 0.000 2.713 103 L HA 0.203 4.543 4.340 0.000 0.000 0.223 103 L C 1.462 178.252 176.870 -0.132 0.000 1.040 103 L CA 0.415 55.139 54.840 -0.195 0.000 0.894 103 L CB 0.249 42.181 42.059 -0.212 0.000 1.361 103 L HN -0.047 nan 8.230 nan 0.000 0.490 104 I N 1.515 122.034 120.570 -0.084 0.000 2.367 104 I HA -0.317 3.853 4.170 0.000 0.000 0.256 104 I C 1.131 177.209 176.117 -0.064 0.000 1.132 104 I CA 1.638 62.913 61.300 -0.042 0.000 1.397 104 I CB -0.352 37.638 38.000 -0.018 0.000 1.074 104 I HN 0.495 nan 8.210 nan 0.000 0.435 105 N N -1.163 117.483 118.700 -0.091 0.000 2.149 105 N HA 0.246 4.986 4.740 0.000 0.000 0.229 105 N C 1.518 176.945 175.510 -0.138 0.000 1.284 105 N CA 0.264 53.253 53.050 -0.102 0.000 0.864 105 N CB 0.948 39.395 38.487 -0.068 0.000 1.169 105 N HN 0.279 nan 8.380 nan 0.000 0.478 106 I N 0.294 120.777 120.570 -0.144 0.000 3.616 106 I HA 0.169 4.339 4.170 0.000 0.000 0.296 106 I C 2.212 178.191 176.117 -0.229 0.000 1.226 106 I CA 0.489 61.698 61.300 -0.152 0.000 1.394 106 I CB 0.090 38.035 38.000 -0.090 0.000 1.171 106 I HN 0.008 nan 8.210 nan 0.000 0.442 107 G N 1.499 110.133 108.800 -0.277 0.000 2.547 107 G HA2 -0.115 3.845 3.960 0.000 0.000 0.214 107 G HA3 -0.115 3.845 3.960 0.000 0.000 0.214 107 G C 1.573 176.123 174.900 -0.583 0.000 1.254 107 G CA 0.345 45.146 45.100 -0.497 0.000 0.817 107 G HN 0.098 nan 8.290 nan 0.000 0.551 108 L N 1.280 122.215 121.223 -0.480 0.000 1.955 108 L HA -0.045 4.295 4.340 0.000 0.000 0.213 108 L C 0.161 176.430 176.870 -1.003 0.000 1.072 108 L CA 1.740 56.269 54.840 -0.518 0.000 0.755 108 L CB -0.780 41.134 42.059 -0.242 0.000 0.888 108 L HN 0.164 nan 8.230 nan 0.000 0.432 109 P HA -0.201 nan 4.420 nan 0.000 0.218 109 P C -0.133 176.715 177.300 -0.753 0.000 1.150 109 P CA 1.502 64.096 63.100 -0.844 0.000 0.841 109 P CB -0.065 31.418 31.700 -0.362 0.000 0.784 110 R N 0.012 120.191 120.500 -0.535 0.000 3.436 110 R HA 0.361 4.701 4.340 0.000 0.000 0.247 110 R C -0.269 175.834 176.300 -0.329 0.000 1.434 110 R CA -0.152 55.744 56.100 -0.340 0.000 1.543 110 R CB -0.195 29.965 30.300 -0.232 0.000 1.289 110 R HN 0.252 nan 8.270 nan 0.000 0.664 111 I N 1.771 122.173 120.570 -0.281 0.000 2.439 111 I HA 0.221 4.391 4.170 0.000 0.000 0.285 111 I C 0.478 176.642 176.117 0.080 0.000 1.021 111 I CA -0.928 60.327 61.300 -0.076 0.000 1.091 111 I CB 1.909 39.954 38.000 0.075 0.000 1.242 111 I HN 0.202 nan 8.210 nan 0.000 0.439 112 R N 6.806 127.324 120.500 0.031 0.000 2.507 112 R HA -0.057 4.283 4.340 0.000 0.000 0.341 112 R C -0.375 175.967 176.300 0.069 0.000 0.960 112 R CA 1.215 57.341 56.100 0.043 0.000 1.032 112 R CB -0.078 30.234 30.300 0.021 0.000 0.933 112 R HN 0.796 nan 8.270 nan 0.000 0.418 113 D N 2.575 123.023 120.400 0.080 0.000 1.931 113 D HA -0.268 4.372 4.640 0.000 0.000 0.201 113 D C 0.099 176.445 176.300 0.077 0.000 1.305 113 D CA 1.011 55.046 54.000 0.059 0.000 1.398 113 D CB -1.411 39.409 40.800 0.034 0.000 1.389 113 D HN 0.588 nan 8.370 nan 0.000 0.614 114 F N 2.142 122.079 119.950 -0.023 0.000 2.100 114 F HA -0.283 4.244 4.527 0.000 0.000 0.436 114 F C 1.265 177.059 175.800 -0.010 0.000 0.805 114 F CA 1.899 59.885 58.000 -0.023 0.000 1.045 114 F CB 0.355 39.333 39.000 -0.036 0.000 0.820 114 F HN 0.120 nan 8.300 nan 0.000 0.536 115 R N 2.826 122.710 120.500 -1.028 0.000 4.528 115 R HA 0.573 4.913 4.340 0.000 0.000 0.121 115 R C 0.496 176.248 176.300 -0.914 0.000 0.727 115 R CA -0.276 55.347 56.100 -0.794 0.000 0.977 115 R CB 0.074 30.173 30.300 -0.336 0.000 1.506 115 R HN 0.797 nan 8.270 nan 0.000 0.428 116 G N -0.308 108.164 108.800 -0.546 0.000 2.441 116 G HA2 0.394 4.354 3.960 0.000 0.000 0.294 116 G HA3 0.394 4.354 3.960 0.000 0.000 0.294 116 G C -0.361 174.487 174.900 -0.086 0.000 1.393 116 G CA -0.785 44.154 45.100 -0.268 0.000 0.796 116 G HN 0.008 nan 8.290 nan 0.000 0.494 117 I N -0.135 120.424 120.570 -0.018 0.000 3.284 117 I HA 0.376 4.546 4.170 0.000 0.000 0.231 117 I C 0.690 176.840 176.117 0.056 0.000 1.041 117 I CA 0.086 61.415 61.300 0.047 0.000 1.478 117 I CB 0.165 38.221 38.000 0.093 0.000 1.340 117 I HN 0.507 nan 8.210 nan 0.000 0.449 118 N N -0.319 118.417 118.700 0.059 0.000 5.360 118 N HA 0.022 4.762 4.740 0.000 0.000 0.154 118 N C -2.600 172.996 175.510 0.143 0.000 1.009 118 N CA -0.543 52.560 53.050 0.088 0.000 1.167 118 N CB 1.441 39.999 38.487 0.119 0.000 1.517 118 N HN -0.112 nan 8.380 nan 0.000 0.911 119 P HA 0.020 nan 4.420 nan 0.000 0.214 119 P C -0.207 177.154 177.300 0.103 0.000 1.163 119 P CA 0.457 63.578 63.100 0.036 0.000 0.881 119 P CB 0.023 31.739 31.700 0.028 0.000 0.775 120 N N 1.618 120.289 118.700 -0.048 0.000 1.935 120 N HA -0.051 4.689 4.740 0.000 0.000 0.304 120 N C 0.691 175.986 175.510 -0.358 0.000 1.286 120 N CA 0.795 53.758 53.050 -0.145 0.000 0.798 120 N CB -0.128 38.256 38.487 -0.171 0.000 1.028 120 N HN 0.281 nan 8.380 nan 0.000 0.494 121 A N 2.508 125.235 122.820 -0.156 0.000 2.644 121 A HA -0.008 4.312 4.320 0.000 0.000 0.225 121 A C 0.111 177.446 177.584 -0.415 0.000 1.122 121 A CA 0.817 52.800 52.037 -0.089 0.000 0.876 121 A CB -0.081 18.916 19.000 -0.005 0.000 0.972 121 A HN 0.589 nan 8.150 nan 0.000 0.494 122 F N -0.724 119.275 119.950 0.082 0.000 3.208 122 F HA 0.325 4.852 4.527 0.000 0.000 0.286 122 F C 0.929 176.761 175.800 0.052 0.000 1.532 122 F CA -0.192 57.843 58.000 0.059 0.000 1.004 122 F CB -0.035 39.018 39.000 0.089 0.000 1.777 122 F HN 0.611 nan 8.300 nan 0.000 0.384 123 D N 1.211 121.786 120.400 0.292 0.000 2.383 123 D HA -0.018 4.622 4.640 0.000 0.000 0.275 123 D C 0.997 177.386 176.300 0.149 0.000 1.344 123 D CA 0.328 54.425 54.000 0.162 0.000 0.984 123 D CB 0.647 41.525 40.800 0.129 0.000 1.104 123 D HN 0.691 nan 8.370 nan 0.000 0.524 124 G N 4.540 113.405 108.800 0.108 0.000 3.122 124 G HA2 -0.189 3.771 3.960 0.000 0.000 0.201 124 G HA3 -0.189 3.771 3.960 0.000 0.000 0.201 124 G C 0.882 175.835 174.900 0.088 0.000 1.214 124 G CA 0.025 45.181 45.100 0.094 0.000 1.027 124 G HN 0.493 nan 8.290 nan 0.000 0.499 125 R N -0.997 119.561 120.500 0.097 0.000 2.549 125 R HA 0.303 4.643 4.340 0.000 0.000 0.399 125 R C 1.267 177.623 176.300 0.093 0.000 0.964 125 R CA 0.219 56.368 56.100 0.083 0.000 1.173 125 R CB -0.111 30.228 30.300 0.066 0.000 1.535 125 R HN 0.467 nan 8.270 nan 0.000 0.551 126 G N 1.895 110.767 108.800 0.120 0.000 3.597 126 G HA2 -0.305 3.655 3.960 0.000 0.000 0.256 126 G HA3 -0.305 3.655 3.960 0.000 0.000 0.256 126 G C -0.570 174.416 174.900 0.144 0.000 1.792 126 G CA -0.276 44.899 45.100 0.125 0.000 1.219 126 G HN 0.269 nan 8.290 nan 0.000 0.577 127 N N 0.780 119.547 118.700 0.112 0.000 1.456 127 N HA -0.133 4.607 4.740 0.000 0.000 0.403 127 N C -0.361 175.249 175.510 0.168 0.000 1.161 127 N CA 1.532 54.650 53.050 0.113 0.000 0.753 127 N CB 0.007 38.540 38.487 0.077 0.000 0.949 127 N HN 0.599 nan 8.380 nan 0.000 0.554 128 Y N 1.954 122.237 120.300 -0.027 0.000 2.354 128 Y HA 0.322 4.872 4.550 0.000 0.000 0.322 128 Y C 0.375 176.226 175.900 -0.081 0.000 1.253 128 Y CA -0.680 57.358 58.100 -0.103 0.000 1.272 128 Y CB 0.976 39.351 38.460 -0.141 0.000 1.255 128 Y HN 0.433 nan 8.280 nan 0.000 0.500 129 N N 4.320 122.490 118.700 -0.883 0.000 2.292 129 N HA 0.588 5.328 4.740 0.000 0.000 0.303 129 N C -1.755 173.184 175.510 -0.951 0.000 1.140 129 N CA -0.605 52.070 53.050 -0.624 0.000 0.788 129 N CB 2.538 40.862 38.487 -0.272 0.000 1.361 129 N HN 0.623 nan 8.380 nan 0.000 0.489 130 L N -0.169 120.820 121.223 -0.391 0.000 2.556 130 L HA 0.596 4.936 4.340 0.000 0.000 0.257 130 L C -0.933 175.902 176.870 -0.059 0.000 0.955 130 L CA -0.695 54.011 54.840 -0.224 0.000 0.850 130 L CB 2.455 44.467 42.059 -0.078 0.000 1.398 130 L HN 0.690 nan 8.230 nan 0.000 0.412 131 G N 4.372 113.172 108.800 0.000 0.000 2.675 131 G HA2 0.565 4.525 3.960 0.000 0.000 0.297 131 G HA3 0.565 4.525 3.960 0.000 0.000 0.297 131 G C -0.865 174.082 174.900 0.077 0.000 1.399 131 G CA -0.301 44.820 45.100 0.034 0.000 0.981 131 G HN 0.264 nan 8.290 nan 0.000 0.519 132 I N 1.026 121.660 120.570 0.107 0.000 2.793 132 I HA 0.541 4.711 4.170 0.000 0.000 0.313 132 I C 0.293 176.487 176.117 0.130 0.000 0.998 132 I CA -0.612 60.789 61.300 0.169 0.000 1.140 132 I CB 1.913 40.085 38.000 0.286 0.000 1.327 132 I HN 0.487 nan 8.210 nan 0.000 0.491 133 K N 0.811 121.301 120.400 0.149 0.000 2.366 133 K HA 0.150 4.470 4.320 0.000 0.000 0.312 133 K C -0.182 176.490 176.600 0.119 0.000 0.967 133 K CA -0.663 55.685 56.287 0.101 0.000 0.868 133 K CB -0.042 32.499 32.500 0.069 0.000 3.506 133 K HN 0.526 nan 8.250 nan 0.000 1.211 134 E N 3.006 123.256 120.200 0.084 0.000 2.901 134 E HA -0.209 4.141 4.350 0.000 0.000 0.225 134 E C 0.215 176.905 176.600 0.150 0.000 1.184 134 E CA 0.182 56.622 56.400 0.067 0.000 0.933 134 E CB -0.162 29.559 29.700 0.035 0.000 1.021 134 E HN 0.311 nan 8.360 nan 0.000 0.517 135 Q N 2.397 122.294 119.800 0.162 0.000 2.315 135 Q HA -0.190 4.150 4.340 0.000 0.000 0.213 135 Q C 0.587 176.807 176.000 0.366 0.000 0.994 135 Q CA 0.972 56.928 55.803 0.255 0.000 0.906 135 Q CB -0.308 28.483 28.738 0.087 0.000 0.918 135 Q HN 0.629 nan 8.270 nan 0.000 0.427 136 L N 2.068 123.403 121.223 0.188 0.000 2.623 136 L HA 0.034 4.374 4.340 0.000 0.000 0.281 136 L C 0.669 177.603 176.870 0.106 0.000 1.150 136 L CA 0.456 55.383 54.840 0.146 0.000 0.965 136 L CB -0.358 41.735 42.059 0.056 0.000 1.303 136 L HN 0.381 nan 8.230 nan 0.000 0.467 137 I N -1.922 118.707 120.570 0.099 0.000 3.578 137 I HA 0.078 4.248 4.170 0.000 0.000 0.394 137 I C -0.640 175.130 176.117 -0.578 0.000 0.857 137 I CA -0.294 60.846 61.300 -0.267 0.000 1.092 137 I CB -0.337 37.403 38.000 -0.433 0.000 3.302 137 I HN 0.082 nan 8.210 nan 0.000 0.927 138 F N 4.025 123.976 119.950 0.000 0.000 2.520 138 F HA 0.564 5.091 4.527 0.000 0.000 0.322 138 F C -1.818 173.989 175.800 0.013 0.000 1.103 138 F CA -2.483 55.516 58.000 -0.003 0.000 0.926 138 F CB 0.908 39.938 39.000 0.049 0.000 1.154 138 F HN -0.276 nan 8.300 nan 0.000 0.453 139 P HA -0.114 nan 4.420 nan 0.000 0.280 139 P C -0.168 177.202 177.300 0.116 0.000 1.359 139 P CA 1.157 64.312 63.100 0.093 0.000 0.744 139 P CB 0.148 31.879 31.700 0.053 0.000 1.236 140 E N -1.308 118.987 120.200 0.159 0.000 2.703 140 E HA 0.140 4.490 4.350 0.000 0.000 0.214 140 E C 0.337 177.013 176.600 0.126 0.000 0.944 140 E CA -0.165 56.312 56.400 0.128 0.000 1.299 140 E CB 0.403 30.182 29.700 0.132 0.000 1.189 140 E HN 0.225 nan 8.360 nan 0.000 0.597 141 I N 2.979 123.647 120.570 0.163 0.000 2.241 141 I HA 0.215 4.385 4.170 0.000 0.000 0.294 141 I C -0.060 176.142 176.117 0.141 0.000 1.145 141 I CA 0.184 61.580 61.300 0.160 0.000 1.261 141 I CB -0.501 37.635 38.000 0.227 0.000 1.475 141 I HN -0.264 nan 8.210 nan 0.000 0.533 142 T N 5.083 119.713 114.554 0.125 0.000 2.794 142 T HA 0.199 4.549 4.350 0.000 0.000 0.280 142 T C 0.584 175.389 174.700 0.175 0.000 0.987 142 T CA -0.161 62.014 62.100 0.125 0.000 0.993 142 T CB 1.841 70.757 68.868 0.080 0.000 0.939 142 T HN 0.378 nan 8.240 nan 0.000 0.449 143 Y N 2.084 122.405 120.300 0.035 0.000 2.500 143 Y HA 0.099 4.649 4.550 0.000 0.000 0.270 143 Y C 1.706 177.619 175.900 0.022 0.000 1.134 143 Y CA 0.131 58.249 58.100 0.029 0.000 1.293 143 Y CB 0.029 38.507 38.460 0.031 0.000 1.063 143 Y HN 0.688 nan 8.280 nan 0.000 0.534 144 D N -0.186 120.213 120.400 -0.002 0.000 2.078 144 D HA -0.157 4.483 4.640 0.000 0.000 0.193 144 D C 1.019 177.256 176.300 -0.106 0.000 0.990 144 D CA 1.215 55.175 54.000 -0.067 0.000 0.827 144 D CB 0.045 40.841 40.800 -0.006 0.000 0.975 144 D HN 0.185 nan 8.370 nan 0.000 0.451 145 M N 1.606 121.173 119.600 -0.056 0.000 3.494 145 M HA 0.151 4.631 4.480 0.000 0.000 0.213 145 M C -0.241 176.028 176.300 -0.051 0.000 1.255 145 M CA -0.188 55.080 55.300 -0.053 0.000 1.360 145 M CB -0.364 32.223 32.600 -0.021 0.000 1.138 145 M HN -0.146 nan 8.290 nan 0.000 0.615 146 V N -0.626 119.227 119.914 -0.102 0.000 4.821 146 V HA 0.692 4.812 4.120 0.000 0.000 0.304 146 V C -0.102 175.943 176.094 -0.083 0.000 1.525 146 V CA -0.032 62.231 62.300 -0.061 0.000 0.847 146 V CB 1.208 33.045 31.823 0.024 0.000 1.269 146 V HN 0.393 nan 8.190 nan 0.000 0.454 147 D N 0.273 120.664 120.400 -0.016 0.000 3.137 147 D HA 0.319 4.959 4.640 0.000 0.000 0.236 147 D C 0.278 176.657 176.300 0.131 0.000 1.557 147 D CA 0.655 54.666 54.000 0.020 0.000 1.305 147 D CB 0.046 40.873 40.800 0.045 0.000 1.065 147 D HN 0.907 nan 8.370 nan 0.000 0.290 148 K N -1.166 119.414 120.400 0.300 0.000 2.522 148 K HA 0.599 4.919 4.320 0.000 0.000 0.275 148 K C -1.400 175.373 176.600 0.287 0.000 1.006 148 K CA -0.836 55.730 56.287 0.464 0.000 0.890 148 K CB 1.714 34.332 32.500 0.198 0.000 1.475 148 K HN -0.142 nan 8.250 nan 0.000 0.441 149 T N 1.633 116.148 114.554 -0.065 0.000 2.875 149 T HA 0.237 4.587 4.350 0.000 0.000 0.307 149 T C -0.409 174.239 174.700 -0.086 0.000 1.013 149 T CA -0.280 61.661 62.100 -0.266 0.000 0.970 149 T CB -0.071 68.491 68.868 -0.510 0.000 0.986 149 T HN 0.441 nan 8.240 nan 0.000 0.536 150 R N 1.562 122.045 120.500 -0.028 0.000 2.981 150 R HA 0.797 5.137 4.340 0.000 0.000 0.228 150 R C 0.658 176.963 176.300 0.008 0.000 1.421 150 R CA -0.638 55.460 56.100 -0.004 0.000 1.073 150 R CB 0.984 31.290 30.300 0.010 0.000 1.568 150 R HN 0.635 nan 8.270 nan 0.000 0.514 151 G N -0.209 108.601 108.800 0.017 0.000 2.990 151 G HA2 0.549 4.509 3.960 0.000 0.000 0.208 151 G HA3 0.549 4.509 3.960 0.000 0.000 0.208 151 G C -0.884 174.036 174.900 0.033 0.000 1.334 151 G CA -0.528 44.595 45.100 0.038 0.000 1.024 151 G HN 0.336 nan 8.290 nan 0.000 0.574 152 M N -1.364 118.268 119.600 0.053 0.000 3.695 152 M HA 0.509 4.989 4.480 0.000 0.000 0.327 152 M C -1.993 174.335 176.300 0.047 0.000 1.551 152 M CA -0.447 54.874 55.300 0.034 0.000 0.814 152 M CB 1.649 34.267 32.600 0.030 0.000 2.062 152 M HN 0.610 nan 8.290 nan 0.000 0.452 153 D N 0.677 121.106 120.400 0.048 0.000 2.383 153 D HA 0.379 5.019 4.640 0.000 0.000 0.186 153 D C -2.324 174.002 176.300 0.043 0.000 1.030 153 D CA -0.157 53.870 54.000 0.044 0.000 0.880 153 D CB 1.155 41.965 40.800 0.018 0.000 3.531 153 D HN 0.358 nan 8.370 nan 0.000 0.473 154 I N 1.639 122.241 120.570 0.054 0.000 2.769 154 I HA 0.363 4.533 4.170 0.000 0.000 0.298 154 I C 0.301 176.433 176.117 0.025 0.000 1.128 154 I CA -0.270 61.067 61.300 0.061 0.000 1.031 154 I CB 2.242 40.327 38.000 0.140 0.000 1.235 154 I HN 0.208 nan 8.210 nan 0.000 0.423 155 T N 5.551 120.121 114.554 0.027 0.000 2.837 155 T HA 0.700 5.050 4.350 0.000 0.000 0.285 155 T C -0.370 174.357 174.700 0.045 0.000 0.984 155 T CA -0.113 61.994 62.100 0.012 0.000 1.049 155 T CB 0.666 69.537 68.868 0.004 0.000 0.947 155 T HN 0.216 nan 8.240 nan 0.000 0.472 156 I N 3.092 123.698 120.570 0.060 0.000 2.641 156 I HA 0.229 4.399 4.170 0.000 0.000 0.275 156 I C -0.321 175.848 176.117 0.088 0.000 1.129 156 I CA -0.574 60.785 61.300 0.099 0.000 1.094 156 I CB 1.225 39.345 38.000 0.200 0.000 1.232 156 I HN 0.345 nan 8.210 nan 0.000 0.503 157 V N 4.628 124.566 119.914 0.039 0.000 2.488 157 V HA 0.458 4.578 4.120 0.000 0.000 0.277 157 V C 1.025 177.134 176.094 0.024 0.000 1.046 157 V CA -0.093 62.225 62.300 0.030 0.000 0.986 157 V CB 0.883 32.709 31.823 0.005 0.000 0.989 157 V HN 0.849 nan 8.190 nan 0.000 0.475 158 T N 1.072 115.651 114.554 0.041 0.000 2.849 158 T HA 0.477 4.827 4.350 0.000 0.000 0.272 158 T C 0.729 175.444 174.700 0.025 0.000 1.046 158 T CA 0.340 62.462 62.100 0.036 0.000 0.983 158 T CB 1.720 70.618 68.868 0.050 0.000 1.721 158 T HN 0.754 nan 8.240 nan 0.000 0.594 159 T N -3.263 111.304 114.554 0.023 0.000 3.252 159 T HA 0.520 4.870 4.350 0.000 0.000 0.295 159 T C 0.629 175.344 174.700 0.026 0.000 0.897 159 T CA 0.148 62.259 62.100 0.019 0.000 0.905 159 T CB -0.561 68.310 68.868 0.005 0.000 1.202 159 T HN 0.996 nan 8.240 nan 0.000 0.592 160 A N 2.125 124.961 122.820 0.027 0.000 2.546 160 A HA 0.395 4.715 4.320 0.000 0.000 0.243 160 A C 1.578 179.209 177.584 0.078 0.000 1.063 160 A CA 0.306 52.370 52.037 0.045 0.000 0.757 160 A CB 0.268 19.294 19.000 0.044 0.000 0.991 160 A HN 0.564 nan 8.150 nan 0.000 0.503 161 K N 1.502 121.964 120.400 0.104 0.000 2.032 161 K HA -0.117 4.203 4.320 0.000 0.000 0.209 161 K C 0.916 177.572 176.600 0.093 0.000 1.048 161 K CA 1.867 58.212 56.287 0.097 0.000 0.927 161 K CB -0.146 32.420 32.500 0.110 0.000 0.712 161 K HN 0.881 nan 8.250 nan 0.000 0.441 162 T N -1.654 112.965 114.554 0.109 0.000 2.885 162 T HA 0.201 4.551 4.350 0.000 0.000 0.285 162 T C 0.271 175.046 174.700 0.125 0.000 1.019 162 T CA -0.939 61.226 62.100 0.109 0.000 1.010 162 T CB 1.650 70.584 68.868 0.110 0.000 1.022 162 T HN 0.027 nan 8.240 nan 0.000 0.466 163 D N 0.941 121.419 120.400 0.130 0.000 2.158 163 D HA -0.192 4.449 4.640 0.000 0.000 0.197 163 D C 1.695 178.094 176.300 0.166 0.000 0.995 163 D CA 1.501 55.595 54.000 0.157 0.000 0.846 163 D CB -0.192 40.713 40.800 0.175 0.000 0.941 163 D HN 0.921 nan 8.370 nan 0.000 0.456 164 E N 1.225 121.519 120.200 0.157 0.000 2.136 164 E HA -0.293 4.057 4.350 0.000 0.000 0.202 164 E C 1.589 178.327 176.600 0.229 0.000 1.019 164 E CA 1.547 58.051 56.400 0.173 0.000 0.819 164 E CB 0.004 29.795 29.700 0.151 0.000 0.739 164 E HN 0.402 nan 8.360 nan 0.000 0.458 165 E N 0.462 120.799 120.200 0.228 0.000 2.072 165 E HA -0.128 4.222 4.350 0.000 0.000 0.191 165 E C 2.129 178.792 176.600 0.104 0.000 0.985 165 E CA 0.804 57.334 56.400 0.217 0.000 0.801 165 E CB -0.235 29.544 29.700 0.132 0.000 0.750 165 E HN 0.406 nan 8.360 nan 0.000 0.452 166 A N 2.157 125.037 122.820 0.100 0.000 1.859 166 A HA -0.344 3.976 4.320 0.000 0.000 0.218 166 A C 2.142 179.760 177.584 0.056 0.000 1.242 166 A CA 2.244 54.322 52.037 0.068 0.000 0.661 166 A CB -0.880 18.182 19.000 0.104 0.000 0.842 166 A HN 0.181 nan 8.150 nan 0.000 0.455 167 R N -0.537 120.034 120.500 0.120 0.000 2.165 167 R HA -0.260 4.080 4.340 0.000 0.000 0.254 167 R C 2.245 178.564 176.300 0.031 0.000 1.153 167 R CA 2.071 58.267 56.100 0.160 0.000 0.971 167 R CB -0.632 29.834 30.300 0.276 0.000 0.878 167 R HN 0.560 nan 8.270 nan 0.000 0.449 168 A N 1.032 123.902 122.820 0.083 0.000 1.849 168 A HA -0.250 4.070 4.320 0.000 0.000 0.216 168 A C 2.023 179.587 177.584 -0.034 0.000 1.225 168 A CA 1.742 53.831 52.037 0.086 0.000 0.653 168 A CB -1.148 18.067 19.000 0.360 0.000 0.844 168 A HN 0.418 nan 8.150 nan 0.000 0.453 169 L N 0.050 121.239 121.223 -0.056 0.000 1.990 169 L HA -0.176 4.164 4.340 0.000 0.000 0.213 169 L C 2.270 179.095 176.870 -0.076 0.000 1.072 169 L CA 2.092 56.878 54.840 -0.090 0.000 0.755 169 L CB -0.912 41.083 42.059 -0.106 0.000 0.889 169 L HN 0.452 nan 8.230 nan 0.000 0.432 170 L N -0.998 120.183 121.223 -0.070 0.000 2.386 170 L HA -0.293 4.047 4.340 0.000 0.000 0.220 170 L C 2.460 179.269 176.870 -0.102 0.000 1.115 170 L CA 1.813 56.598 54.840 -0.091 0.000 0.780 170 L CB -0.471 41.501 42.059 -0.145 0.000 0.902 170 L HN 0.619 nan 8.230 nan 0.000 0.442 171 Q N -1.123 118.561 119.800 -0.193 0.000 2.254 171 Q HA 0.018 4.358 4.340 0.000 0.000 0.259 171 Q C 1.260 177.156 176.000 -0.173 0.000 0.815 171 Q CA 0.374 56.015 55.803 -0.270 0.000 0.961 171 Q CB 0.692 29.017 28.738 -0.688 0.000 1.140 171 Q HN 0.442 nan 8.270 nan 0.000 0.502 172 S N 0.292 115.910 115.700 -0.137 0.000 3.227 172 S HA 0.129 4.599 4.470 0.000 0.000 0.249 172 S C 0.606 175.157 174.600 -0.080 0.000 1.322 172 S CA -0.109 58.032 58.200 -0.098 0.000 1.253 172 S CB 0.448 63.601 63.200 -0.078 0.000 1.076 172 S HN 0.389 nan 8.310 nan 0.000 0.471 173 M N 0.612 120.173 119.600 -0.065 0.000 1.824 173 M HA 0.366 4.846 4.480 0.000 0.000 0.252 173 M C 0.436 176.718 176.300 -0.030 0.000 1.108 173 M CA 1.211 56.492 55.300 -0.030 0.000 1.017 173 M CB 0.657 33.263 32.600 0.010 0.000 1.847 173 M HN 0.690 nan 8.290 nan 0.000 0.652 174 G N 1.988 110.765 108.800 -0.039 0.000 2.459 174 G HA2 0.278 4.238 3.960 0.000 0.000 0.273 174 G HA3 0.278 4.238 3.960 0.000 0.000 0.273 174 G C -1.876 173.026 174.900 0.004 0.000 1.070 174 G CA -0.207 44.878 45.100 -0.025 0.000 1.287 174 G HN 0.482 nan 8.290 nan 0.000 0.642 175 L N 2.805 124.035 121.223 0.010 0.000 2.388 175 L HA 0.910 5.250 4.340 0.000 0.000 0.264 175 L C -2.203 174.803 176.870 0.227 0.000 0.998 175 L CA -2.241 52.670 54.840 0.117 0.000 0.817 175 L CB 2.560 44.714 42.059 0.159 0.000 1.338 175 L HN 0.156 nan 8.230 nan 0.000 0.414 176 P HA 0.243 nan 4.420 nan 0.000 0.287 176 P C -1.275 176.318 177.300 0.488 0.000 1.307 176 P CA -0.018 63.310 63.100 0.380 0.000 0.777 176 P CB 0.300 32.290 31.700 0.484 0.000 0.883 177 F N 2.997 122.974 119.950 0.044 0.000 2.453 177 F HA 0.332 4.859 4.527 0.000 0.000 0.358 177 F C 1.241 177.048 175.800 0.010 0.000 1.129 177 F CA -1.121 56.899 58.000 0.033 0.000 1.200 177 F CB 0.594 39.612 39.000 0.031 0.000 1.431 177 F HN 0.169 nan 8.300 nan 0.000 0.503 178 R N 3.198 123.738 120.500 0.066 0.000 3.958 178 R HA -0.154 4.186 4.340 0.000 0.000 0.186 178 R C 0.065 176.388 176.300 0.038 0.000 0.520 178 R CA 1.025 57.126 56.100 0.003 0.000 0.917 178 R CB 0.047 30.315 30.300 -0.053 0.000 1.014 178 R HN 0.567 nan 8.270 nan 0.000 0.296 179 K N 0.000 120.420 120.400 0.034 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.308 56.287 0.035 0.000 0.838 179 K CB 0.000 32.529 32.500 0.048 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543