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 1cu4_1_H DATA FIRST_RESID 3 DATA SEQUENCE KLQQSGAELV RSGASVKLSc TASGFNIKDY YIQWVKQRPE QGLEWIGWIP DATA SEQUENCE ENGNSEYAPR FQGKATMTAD TLSNTAYLQL TSEDTAVYYc NADLHDYWGQ DATA SEQUENCE GTTLTVSSAK TTAPSVYPLA PVCGDTTGSS VTLGcLVKGY FPEPVTLTWN DATA SEQUENCE SGSLSSGVHT FPAVLQSDLY TLSSSVTVTS STWPSQSITc NVAHPASSTK DATA SEQUENCE VDKKIEPRVT S 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.619 176.600 0.032 0.000 0.988 3 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 3 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 4 L N 2.826 124.067 121.223 0.030 0.000 2.415 4 L HA 0.425 4.765 4.340 -0.001 0.000 0.268 4 L C -0.922 175.949 176.870 0.002 0.000 0.984 4 L CA -0.619 54.233 54.840 0.020 0.000 0.853 4 L CB 2.005 44.096 42.059 0.052 0.000 1.215 4 L HN 0.255 nan 8.230 nan 0.000 0.419 5 Q N 2.834 122.616 119.800 -0.030 0.000 2.241 5 Q HA 0.430 4.769 4.340 -0.001 0.000 0.254 5 Q C -1.117 174.868 176.000 -0.025 0.000 0.917 5 Q CA -0.045 55.745 55.803 -0.022 0.000 0.919 5 Q CB 1.600 30.319 28.738 -0.032 0.000 1.237 5 Q HN 0.475 nan 8.270 nan 0.000 0.434 6 Q N 1.011 120.807 119.800 -0.006 0.000 2.399 6 Q HA 0.510 4.849 4.340 -0.001 0.000 0.276 6 Q C -0.570 175.442 176.000 0.020 0.000 1.098 6 Q CA -0.928 54.883 55.803 0.013 0.000 0.827 6 Q CB 2.028 30.781 28.738 0.025 0.000 1.386 6 Q HN 0.921 nan 8.270 nan 0.000 0.443 7 S N -0.228 115.500 115.700 0.046 0.000 2.598 7 S HA 0.351 4.820 4.470 -0.001 0.000 0.256 7 S C 0.488 175.092 174.600 0.007 0.000 1.350 7 S CA -0.398 57.820 58.200 0.030 0.000 0.984 7 S CB 0.291 63.521 63.200 0.050 0.000 0.930 7 S HN 0.702 nan 8.310 nan 0.000 0.577 8 G N -0.783 108.010 108.800 -0.011 0.000 2.522 8 G HA2 0.591 4.550 3.960 -0.001 0.000 0.304 8 G HA3 0.591 4.550 3.960 -0.001 0.000 0.304 8 G C -0.000 174.874 174.900 -0.043 0.000 1.210 8 G CA -0.731 44.346 45.100 -0.037 0.000 0.960 8 G HN 1.155 nan 8.290 nan 0.000 0.497 9 A N -0.514 122.263 122.820 -0.071 0.000 2.520 9 A HA 0.456 4.775 4.320 -0.001 0.000 0.235 9 A C 0.178 177.719 177.584 -0.072 0.000 1.065 9 A CA 0.447 52.439 52.037 -0.075 0.000 0.764 9 A CB 0.093 19.022 19.000 -0.119 0.000 1.002 9 A HN 0.590 nan 8.150 nan 0.000 0.502 10 E N 0.653 120.824 120.200 -0.048 0.000 2.302 10 E HA 0.282 4.632 4.350 -0.001 0.000 0.263 10 E C -1.490 175.100 176.600 -0.017 0.000 0.897 10 E CA -0.721 55.659 56.400 -0.034 0.000 0.809 10 E CB 1.687 31.373 29.700 -0.024 0.000 1.270 10 E HN 0.508 nan 8.360 nan 0.000 0.410 11 L N 5.240 126.458 121.223 -0.009 0.000 2.385 11 L HA 0.250 4.590 4.340 -0.001 0.000 0.285 11 L C -1.231 175.671 176.870 0.054 0.000 1.125 11 L CA -0.115 54.744 54.840 0.032 0.000 0.890 11 L CB 0.196 42.297 42.059 0.071 0.000 1.251 11 L HN 0.226 nan 8.230 nan 0.000 0.445 12 V N 5.118 125.061 119.914 0.048 0.000 2.630 12 V HA 0.591 4.710 4.120 -0.001 0.000 0.305 12 V C 0.232 176.360 176.094 0.056 0.000 1.046 12 V CA -0.962 61.362 62.300 0.039 0.000 0.934 12 V CB 1.634 33.465 31.823 0.013 0.000 1.003 12 V HN 0.811 nan 8.190 nan 0.000 0.451 13 R N 1.815 122.343 120.500 0.047 0.000 2.531 13 R HA 0.503 4.842 4.340 -0.001 0.000 0.273 13 R C 0.061 176.383 176.300 0.036 0.000 1.070 13 R CA -0.290 55.840 56.100 0.049 0.000 1.112 13 R CB 0.277 30.601 30.300 0.041 0.000 1.049 13 R HN 0.650 nan 8.270 nan 0.000 0.508 14 S N 0.894 116.617 115.700 0.039 0.000 2.573 14 S HA 0.234 4.703 4.470 -0.001 0.000 0.297 14 S C 1.384 175.994 174.600 0.016 0.000 1.280 14 S CA 0.193 58.411 58.200 0.030 0.000 1.061 14 S CB 0.584 63.801 63.200 0.029 0.000 0.812 14 S HN 1.068 nan 8.310 nan 0.000 0.500 15 G N 0.995 109.801 108.800 0.010 0.000 2.268 15 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.240 15 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.240 15 G C 0.313 175.209 174.900 -0.006 0.000 1.010 15 G CA 0.177 45.277 45.100 0.001 0.000 0.618 15 G HN 1.343 nan 8.290 nan 0.000 0.516 16 A N 0.092 122.910 122.820 -0.004 0.000 2.267 16 A HA 0.854 5.173 4.320 -0.001 0.000 0.271 16 A C 0.986 178.555 177.584 -0.025 0.000 1.131 16 A CA 1.132 53.161 52.037 -0.013 0.000 0.818 16 A CB 0.480 19.476 19.000 -0.007 0.000 1.118 16 A HN 1.953 nan 8.150 nan 0.000 0.501 17 S N -2.079 113.598 115.700 -0.037 0.000 2.798 17 S HA 0.814 5.284 4.470 -0.001 0.000 0.312 17 S C -0.627 173.933 174.600 -0.067 0.000 1.122 17 S CA -0.297 57.868 58.200 -0.058 0.000 0.949 17 S CB 1.314 64.474 63.200 -0.066 0.000 1.235 17 S HN 1.912 nan 8.310 nan 0.000 0.552 18 V N 0.140 119.996 119.914 -0.097 0.000 3.036 18 V HA 0.690 4.809 4.120 -0.001 0.000 0.288 18 V C -2.121 173.890 176.094 -0.139 0.000 1.407 18 V CA -0.606 61.631 62.300 -0.105 0.000 0.983 18 V CB 2.409 34.165 31.823 -0.110 0.000 1.128 18 V HN 1.156 nan 8.190 nan 0.000 0.439 19 K N 5.771 126.105 120.400 -0.110 0.000 2.413 19 K HA 0.760 5.079 4.320 -0.001 0.000 0.257 19 K C -1.713 174.867 176.600 -0.032 0.000 0.946 19 K CA -0.492 55.735 56.287 -0.099 0.000 0.823 19 K CB 1.379 33.820 32.500 -0.097 0.000 1.109 19 K HN 0.503 nan 8.250 nan 0.000 0.427 20 L N 3.255 124.445 121.223 -0.056 0.000 2.329 20 L HA 0.536 4.875 4.340 -0.001 0.000 0.279 20 L C -0.042 176.973 176.870 0.242 0.000 1.014 20 L CA -0.537 54.327 54.840 0.038 0.000 0.814 20 L CB 1.035 43.051 42.059 -0.071 0.000 1.257 20 L HN 0.899 nan 8.230 nan 0.000 0.424 21 S N 1.272 117.117 115.700 0.241 0.000 2.537 21 S HA 0.631 5.101 4.470 -0.001 0.000 0.301 21 S C -0.455 174.210 174.600 0.107 0.000 1.092 21 S CA -0.721 57.540 58.200 0.102 0.000 1.048 21 S CB 1.938 65.119 63.200 -0.032 0.000 1.053 21 S HN 0.745 nan 8.310 nan 0.000 0.501 22 c N 3.282 121.875 118.600 -0.012 0.000 2.364 22 c HA 0.799 5.368 4.570 -0.001 0.000 0.324 22 c C -0.453 173.538 174.090 -0.165 0.000 1.234 22 c CA -0.025 56.240 56.329 -0.108 0.000 1.417 22 c CB 0.065 42.387 42.510 -0.314 0.000 2.101 22 c HN 0.972 nan 8.230 nan 0.000 0.466 23 T N 5.133 119.603 114.554 -0.140 0.000 2.792 23 T HA 0.708 5.058 4.350 -0.001 0.000 0.280 23 T C -0.004 174.586 174.700 -0.182 0.000 0.990 23 T CA -0.164 61.838 62.100 -0.162 0.000 0.960 23 T CB 1.518 70.310 68.868 -0.127 0.000 0.939 23 T HN 1.102 nan 8.240 nan 0.000 0.439 24 A N 2.185 124.831 122.820 -0.290 0.000 2.306 24 A HA 0.725 5.045 4.320 -0.001 0.000 0.314 24 A C 1.052 178.406 177.584 -0.384 0.000 1.164 24 A CA -0.443 51.315 52.037 -0.466 0.000 0.822 24 A CB 0.666 19.009 19.000 -1.096 0.000 1.130 24 A HN 0.890 nan 8.150 nan 0.000 0.496 25 S N 2.053 117.585 115.700 -0.281 0.000 3.036 25 S HA 0.237 4.707 4.470 -0.001 0.000 0.194 25 S C 1.937 176.462 174.600 -0.124 0.000 0.797 25 S CA 0.773 58.872 58.200 -0.169 0.000 0.822 25 S CB -1.062 62.081 63.200 -0.094 0.000 0.810 25 S HN 1.341 nan 8.310 nan 0.000 0.629 26 G N 2.066 110.847 108.800 -0.032 0.000 2.549 26 G HA2 0.068 4.027 3.960 -0.001 0.000 0.222 26 G HA3 0.068 4.027 3.960 -0.001 0.000 0.222 26 G C 0.472 175.459 174.900 0.145 0.000 1.100 26 G CA 1.209 46.331 45.100 0.036 0.000 0.739 26 G HN 0.723 nan 8.290 nan 0.000 0.577 27 F N -2.423 117.467 119.950 -0.100 0.000 2.849 27 F HA 0.582 5.108 4.527 -0.001 0.000 0.341 27 F C -0.685 175.137 175.800 0.037 0.000 1.185 27 F CA -1.809 56.189 58.000 -0.002 0.000 1.007 27 F CB 1.216 40.234 39.000 0.030 0.000 1.454 27 F HN -0.172 nan 8.300 nan 0.000 0.518 28 N N 1.759 120.565 118.700 0.177 0.000 2.446 28 N HA 0.271 5.010 4.740 -0.001 0.000 0.265 28 N C 0.496 176.124 175.510 0.197 0.000 0.975 28 N CA -0.506 52.569 53.050 0.043 0.000 0.928 28 N CB 1.797 40.351 38.487 0.111 0.000 1.160 28 N HN 0.915 nan 8.380 nan 0.000 0.495 29 I N 1.486 122.032 120.570 -0.040 0.000 3.241 29 I HA -0.053 4.117 4.170 -0.001 0.000 0.280 29 I C 1.858 178.097 176.117 0.203 0.000 1.320 29 I CA 0.499 61.887 61.300 0.146 0.000 1.413 29 I CB -0.014 37.969 38.000 -0.028 0.000 1.060 29 I HN 0.427 nan 8.210 nan 0.000 0.500 30 K N 1.914 122.401 120.400 0.144 0.000 2.076 30 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 30 K C 1.062 177.688 176.600 0.043 0.000 1.051 30 K CA 1.461 57.797 56.287 0.080 0.000 0.949 30 K CB -0.060 32.464 32.500 0.040 0.000 0.726 30 K HN 0.373 nan 8.250 nan 0.000 0.443 31 D N -0.044 120.366 120.400 0.016 0.000 2.378 31 D HA -0.054 4.585 4.640 -0.001 0.000 0.227 31 D C -0.214 175.696 176.300 -0.651 0.000 1.012 31 D CA 0.762 54.582 54.000 -0.300 0.000 0.905 31 D CB -0.019 40.554 40.800 -0.378 0.000 0.895 31 D HN 0.193 nan 8.370 nan 0.000 0.532 32 Y N -1.022 119.296 120.300 0.030 0.000 2.605 32 Y HA 0.317 4.867 4.550 0.000 0.000 0.343 32 Y C -0.244 175.696 175.900 0.067 0.000 1.036 32 Y CA -1.309 56.777 58.100 -0.023 0.000 1.065 32 Y CB 1.024 39.526 38.460 0.070 0.000 1.288 32 Y HN -0.225 nan 8.280 nan 0.000 0.481 33 Y N 2.415 122.734 120.300 0.032 0.000 2.326 33 Y HA 0.340 4.890 4.550 -0.001 0.000 0.337 33 Y C -0.244 175.678 175.900 0.037 0.000 1.023 33 Y CA -1.741 56.302 58.100 -0.095 0.000 1.143 33 Y CB 0.774 39.038 38.460 -0.326 0.000 1.183 33 Y HN 0.262 nan 8.280 nan 0.000 0.485 34 I N 4.956 125.637 120.570 0.184 0.000 2.307 34 I HA 0.197 4.367 4.170 -0.001 0.000 0.289 34 I C 0.054 176.260 176.117 0.149 0.000 1.021 34 I CA -0.682 60.672 61.300 0.090 0.000 1.224 34 I CB 0.978 38.993 38.000 0.025 0.000 1.376 34 I HN 0.609 nan 8.210 nan 0.000 0.470 35 Q N 5.747 125.624 119.800 0.128 0.000 2.306 35 Q HA 0.540 4.879 4.340 -0.001 0.000 0.265 35 Q C -1.987 174.022 176.000 0.014 0.000 1.022 35 Q CA -0.754 55.189 55.803 0.234 0.000 0.853 35 Q CB 1.880 30.897 28.738 0.464 0.000 1.327 35 Q HN 0.414 nan 8.270 nan 0.000 0.449 36 W N 1.948 123.217 121.300 -0.052 0.000 2.573 36 W HA 0.539 5.198 4.660 -0.001 0.000 0.326 36 W C -0.741 175.753 176.519 -0.042 0.000 1.049 36 W CA -0.689 56.651 57.345 -0.007 0.000 1.220 36 W CB 2.079 31.524 29.460 -0.025 0.000 1.373 36 W HN 0.554 nan 8.180 nan 0.000 0.507 37 V N 0.831 120.954 119.914 0.348 0.000 2.604 37 V HA 0.621 4.741 4.120 -0.001 0.000 0.305 37 V C -0.516 175.748 176.094 0.282 0.000 1.043 37 V CA -1.492 60.975 62.300 0.279 0.000 0.888 37 V CB 1.551 33.577 31.823 0.337 0.000 0.995 37 V HN 0.569 nan 8.190 nan 0.000 0.429 38 K N 3.808 124.286 120.400 0.130 0.000 2.130 38 K HA 0.560 4.879 4.320 -0.001 0.000 0.268 38 K C -0.676 175.935 176.600 0.017 0.000 0.983 38 K CA -0.538 55.710 56.287 -0.065 0.000 0.893 38 K CB 1.524 33.976 32.500 -0.080 0.000 1.066 38 K HN 0.975 nan 8.250 nan 0.000 0.450 39 Q N 4.380 124.154 119.800 -0.043 0.000 2.589 39 Q HA 0.203 4.543 4.340 -0.001 0.000 0.245 39 Q C -1.343 174.651 176.000 -0.010 0.000 0.931 39 Q CA -0.563 55.263 55.803 0.039 0.000 0.730 39 Q CB 1.048 29.873 28.738 0.146 0.000 1.315 39 Q HN 0.567 nan 8.270 nan 0.000 0.469 40 R N 4.135 124.630 120.500 -0.007 0.000 2.288 40 R HA 0.178 4.517 4.340 -0.001 0.000 0.330 40 R C -2.217 174.098 176.300 0.025 0.000 1.069 40 R CA -1.566 54.535 56.100 0.002 0.000 0.941 40 R CB 0.518 30.830 30.300 0.020 0.000 0.998 40 R HN 0.400 nan 8.270 nan 0.000 0.452 41 P HA -0.020 nan 4.420 nan 0.000 0.238 41 P C -0.648 176.674 177.300 0.037 0.000 1.679 41 P CA 0.742 63.864 63.100 0.037 0.000 1.080 41 P CB 0.334 32.056 31.700 0.036 0.000 1.961 42 E N -1.594 118.627 120.200 0.034 0.000 2.768 42 E HA 0.030 4.379 4.350 -0.001 0.000 0.267 42 E C 0.244 176.862 176.600 0.029 0.000 1.138 42 E CA -0.074 56.346 56.400 0.033 0.000 1.914 42 E CB -0.292 29.430 29.700 0.037 0.000 2.770 42 E HN 0.072 nan 8.360 nan 0.000 1.037 43 Q N 0.593 120.412 119.800 0.032 0.000 2.247 43 Q HA 0.594 4.933 4.340 -0.001 0.000 0.184 43 Q C 0.635 176.654 176.000 0.032 0.000 1.067 43 Q CA 0.350 56.173 55.803 0.032 0.000 1.115 43 Q CB 0.136 28.898 28.738 0.039 0.000 1.147 43 Q HN 0.215 nan 8.270 nan 0.000 0.599 44 G N -0.793 108.028 108.800 0.036 0.000 2.509 44 G HA2 0.498 4.457 3.960 -0.001 0.000 0.269 44 G HA3 0.498 4.457 3.960 -0.001 0.000 0.269 44 G C -0.764 174.167 174.900 0.051 0.000 1.416 44 G CA -0.732 44.388 45.100 0.033 0.000 1.052 44 G HN 0.383 nan 8.290 nan 0.000 0.542 45 L N -0.162 121.095 121.223 0.058 0.000 2.395 45 L HA 0.413 4.753 4.340 -0.001 0.000 0.269 45 L C -0.076 176.874 176.870 0.134 0.000 1.133 45 L CA -0.040 54.856 54.840 0.094 0.000 0.812 45 L CB 0.880 42.997 42.059 0.096 0.000 1.125 45 L HN 0.452 nan 8.230 nan 0.000 0.452 46 E N 1.645 121.948 120.200 0.173 0.000 2.255 46 E HA 0.114 4.464 4.350 -0.001 0.000 0.256 46 E C -1.509 175.256 176.600 0.274 0.000 0.887 46 E CA -0.638 55.900 56.400 0.230 0.000 0.782 46 E CB 1.770 31.617 29.700 0.245 0.000 1.214 46 E HN 0.424 nan 8.360 nan 0.000 0.417 47 W N 5.489 126.845 121.300 0.094 0.000 2.308 47 W HA 0.099 4.758 4.660 -0.001 0.000 0.324 47 W C 0.079 176.610 176.519 0.020 0.000 1.387 47 W CA 0.246 57.621 57.345 0.049 0.000 1.250 47 W CB 0.350 29.806 29.460 -0.007 0.000 1.257 47 W HN 0.654 nan 8.180 nan 0.000 0.554 48 I N 4.559 124.789 120.570 -0.567 0.000 2.385 48 I HA 0.300 4.469 4.170 -0.001 0.000 0.244 48 I C 1.489 177.009 176.117 -0.996 0.000 1.089 48 I CA 1.028 61.789 61.300 -0.897 0.000 1.410 48 I CB -0.520 36.992 38.000 -0.813 0.000 1.117 48 I HN 0.566 nan 8.210 nan 0.000 0.429 49 G N -0.429 107.591 108.800 -1.299 0.000 2.320 49 G HA2 0.350 4.309 3.960 -0.001 0.000 0.296 49 G HA3 0.350 4.309 3.960 -0.001 0.000 0.296 49 G C -2.507 172.102 174.900 -0.484 0.000 1.306 49 G CA -0.444 43.953 45.100 -1.170 0.000 0.836 49 G HN 0.146 nan 8.290 nan 0.000 0.517 50 W N -0.449 120.673 121.300 -0.296 0.000 3.167 50 W HA 0.868 5.528 4.660 -0.001 0.000 0.324 50 W C -1.147 175.286 176.519 -0.143 0.000 1.230 50 W CA -1.849 55.457 57.345 -0.065 0.000 1.184 50 W CB 0.340 29.868 29.460 0.113 0.000 1.414 50 W HN 0.880 nan 8.180 nan 0.000 0.551 51 I N 1.259 121.842 120.570 0.022 0.000 4.092 51 I HA 0.699 4.868 4.170 -0.001 0.000 0.245 51 I C -2.260 173.733 176.117 -0.207 0.000 1.044 51 I CA -2.219 59.006 61.300 -0.126 0.000 1.433 51 I CB 2.391 40.418 38.000 0.045 0.000 1.312 51 I HN 0.225 nan 8.210 nan 0.000 0.417 52 P HA 0.156 nan 4.420 nan 0.000 0.527 52 P C 0.296 177.619 177.300 0.039 0.000 1.043 52 P CA -0.111 63.020 63.100 0.053 0.000 2.417 52 P CB 0.545 32.288 31.700 0.071 0.000 1.176 53 E N 1.441 121.663 120.200 0.036 0.000 2.273 53 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 53 E C 0.403 177.011 176.600 0.014 0.000 1.002 53 E CA 1.559 57.972 56.400 0.022 0.000 0.828 53 E CB -0.227 29.481 29.700 0.013 0.000 0.747 53 E HN 0.396 nan 8.360 nan 0.000 0.491 54 N N -2.867 115.839 118.700 0.010 0.000 2.286 54 N HA 0.110 4.850 4.740 -0.001 0.000 0.245 54 N C 0.429 175.941 175.510 0.003 0.000 1.363 54 N CA 0.012 53.066 53.050 0.005 0.000 0.822 54 N CB 0.850 39.337 38.487 -0.001 0.000 1.345 54 N HN 0.072 nan 8.380 nan 0.000 0.494 55 G N 1.693 110.499 108.800 0.010 0.000 2.421 55 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.300 55 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.300 55 G C -0.501 174.393 174.900 -0.011 0.000 0.974 55 G CA 0.571 45.679 45.100 0.014 0.000 1.062 55 G HN 0.640 nan 8.290 nan 0.000 0.514 56 N N 0.040 118.709 118.700 -0.051 0.000 2.426 56 N HA 0.627 5.367 4.740 -0.001 0.000 0.275 56 N C 0.135 175.549 175.510 -0.160 0.000 1.019 56 N CA 0.251 53.250 53.050 -0.085 0.000 0.941 56 N CB 1.236 39.670 38.487 -0.088 0.000 1.123 56 N HN 0.579 nan 8.380 nan 0.000 0.486 57 S N 1.617 117.219 115.700 -0.163 0.000 2.697 57 S HA 0.668 5.137 4.470 -0.001 0.000 0.289 57 S C -0.984 173.431 174.600 -0.309 0.000 1.149 57 S CA -0.912 57.132 58.200 -0.260 0.000 0.850 57 S CB 1.954 64.974 63.200 -0.301 0.000 1.151 57 S HN 0.537 nan 8.310 nan 0.000 0.491 58 E N -0.292 119.721 120.200 -0.312 0.000 2.331 58 E HA 0.519 4.868 4.350 -0.001 0.000 0.275 58 E C -1.913 174.450 176.600 -0.394 0.000 0.895 58 E CA -0.557 55.721 56.400 -0.203 0.000 0.753 58 E CB 2.078 31.915 29.700 0.228 0.000 1.216 58 E HN 0.656 nan 8.360 nan 0.000 0.434 59 Y N 0.025 120.379 120.300 0.092 0.000 2.499 59 Y HA 0.583 5.132 4.550 -0.000 0.000 0.347 59 Y C 0.255 176.214 175.900 0.098 0.000 0.987 59 Y CA -1.359 56.738 58.100 -0.004 0.000 1.044 59 Y CB 1.670 40.146 38.460 0.027 0.000 1.245 59 Y HN 0.579 nan 8.280 nan 0.000 0.461 60 A N 3.201 126.176 122.820 0.258 0.000 2.483 60 A HA 0.216 4.535 4.320 -0.001 0.000 0.238 60 A C -1.748 176.024 177.584 0.312 0.000 1.070 60 A CA -1.017 51.247 52.037 0.378 0.000 0.770 60 A CB -0.102 19.189 19.000 0.486 0.000 1.008 60 A HN 0.673 nan 8.150 nan 0.000 0.497 61 P HA -0.237 nan 4.420 nan 0.000 0.217 61 P C 1.594 178.937 177.300 0.073 0.000 1.158 61 P CA 1.848 65.029 63.100 0.135 0.000 0.887 61 P CB 0.019 31.778 31.700 0.099 0.000 0.792 62 R N -1.542 118.972 120.500 0.024 0.000 2.293 62 R HA -0.079 4.260 4.340 -0.001 0.000 0.219 62 R C 1.104 177.164 176.300 -0.400 0.000 1.091 62 R CA 1.123 57.100 56.100 -0.205 0.000 1.004 62 R CB -0.456 29.651 30.300 -0.322 0.000 0.865 62 R HN 0.209 nan 8.270 nan 0.000 0.469 63 F N 0.192 120.155 119.950 0.023 0.000 2.706 63 F HA 0.208 4.734 4.527 -0.001 0.000 0.308 63 F C 0.541 176.281 175.800 -0.099 0.000 1.095 63 F CA -0.572 57.408 58.000 -0.033 0.000 1.244 63 F CB 0.292 39.270 39.000 -0.036 0.000 1.063 63 F HN -0.176 nan 8.300 nan 0.000 0.582 64 Q N 0.732 120.589 119.800 0.094 0.000 2.333 64 Q HA 0.099 4.439 4.340 -0.001 0.000 0.299 64 Q C 1.568 177.533 176.000 -0.059 0.000 1.067 64 Q CA 1.253 57.066 55.803 0.016 0.000 0.943 64 Q CB 0.115 28.898 28.738 0.075 0.000 1.233 64 Q HN 0.586 nan 8.270 nan 0.000 0.401 65 G N 2.278 111.007 108.800 -0.118 0.000 2.284 65 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.268 65 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.268 65 G C 0.903 175.741 174.900 -0.103 0.000 0.980 65 G CA 1.144 46.185 45.100 -0.099 0.000 0.631 65 G HN 0.593 nan 8.290 nan 0.000 0.548 66 K N 0.127 120.469 120.400 -0.096 0.000 2.360 66 K HA 0.637 4.957 4.320 -0.001 0.000 0.196 66 K C 0.828 177.381 176.600 -0.078 0.000 1.049 66 K CA 0.809 57.060 56.287 -0.059 0.000 1.049 66 K CB 0.307 32.798 32.500 -0.015 0.000 0.881 66 K HN 0.716 nan 8.250 nan 0.000 0.542 67 A N 0.406 123.116 122.820 -0.184 0.000 2.414 67 A HA 0.601 4.920 4.320 -0.001 0.000 0.306 67 A C -1.096 176.200 177.584 -0.480 0.000 1.054 67 A CA -0.557 51.308 52.037 -0.286 0.000 0.724 67 A CB 1.862 20.711 19.000 -0.252 0.000 1.267 67 A HN 0.054 nan 8.150 nan 0.000 0.418 68 T N 2.652 117.007 114.554 -0.331 0.000 2.879 68 T HA 0.547 4.896 4.350 -0.001 0.000 0.290 68 T C -0.490 174.164 174.700 -0.078 0.000 0.993 68 T CA -0.167 61.799 62.100 -0.223 0.000 0.975 68 T CB 0.913 69.692 68.868 -0.148 0.000 0.981 68 T HN 0.597 nan 8.240 nan 0.000 0.439 69 M N 3.304 122.990 119.600 0.143 0.000 2.268 69 M HA 0.579 5.058 4.480 -0.001 0.000 0.344 69 M C -0.043 176.357 176.300 0.167 0.000 1.106 69 M CA -0.621 54.782 55.300 0.172 0.000 1.010 69 M CB 1.928 34.696 32.600 0.280 0.000 1.649 69 M HN 0.783 nan 8.290 nan 0.000 0.443 70 T N -0.161 114.505 114.554 0.186 0.000 2.864 70 T HA 0.938 5.288 4.350 -0.001 0.000 0.299 70 T C -1.088 173.770 174.700 0.264 0.000 1.166 70 T CA -0.967 61.245 62.100 0.187 0.000 1.007 70 T CB 2.112 71.062 68.868 0.138 0.000 1.219 70 T HN 0.786 nan 8.240 nan 0.000 0.506 71 A N 0.312 123.258 122.820 0.210 0.000 2.515 71 A HA 0.792 5.112 4.320 -0.001 0.000 0.296 71 A C -1.622 176.059 177.584 0.162 0.000 1.094 71 A CA -0.690 51.452 52.037 0.175 0.000 0.718 71 A CB 1.942 21.007 19.000 0.108 0.000 1.307 71 A HN 0.811 nan 8.150 nan 0.000 0.408 72 D N 0.855 121.323 120.400 0.113 0.000 2.400 72 D HA 0.314 4.954 4.640 -0.001 0.000 0.272 72 D C 1.207 177.527 176.300 0.032 0.000 1.220 72 D CA 0.387 54.446 54.000 0.098 0.000 0.897 72 D CB 0.573 41.466 40.800 0.155 0.000 1.134 72 D HN 0.451 nan 8.370 nan 0.000 0.507 73 T N 0.902 115.473 114.554 0.029 0.000 2.822 73 T HA -0.190 4.159 4.350 -0.001 0.000 0.270 73 T C 1.985 176.683 174.700 -0.004 0.000 1.064 73 T CA 0.436 62.541 62.100 0.008 0.000 1.131 73 T CB 0.139 69.016 68.868 0.015 0.000 0.858 73 T HN 0.268 nan 8.240 nan 0.000 0.483 74 L N 2.063 123.291 121.223 0.009 0.000 1.976 74 L HA -0.008 4.332 4.340 -0.001 0.000 0.209 74 L C 2.745 179.609 176.870 -0.010 0.000 1.071 74 L CA 2.341 57.183 54.840 0.003 0.000 0.746 74 L CB -1.654 40.414 42.059 0.015 0.000 0.890 74 L HN 0.523 nan 8.230 nan 0.000 0.432 75 S N -1.778 113.917 115.700 -0.007 0.000 2.577 75 S HA 0.061 4.530 4.470 -0.001 0.000 0.219 75 S C 0.613 175.171 174.600 -0.070 0.000 0.962 75 S CA -0.154 58.029 58.200 -0.027 0.000 0.921 75 S CB -0.391 62.807 63.200 -0.004 0.000 0.789 75 S HN 0.453 nan 8.310 nan 0.000 0.497 76 N N 0.986 119.637 118.700 -0.080 0.000 2.727 76 N HA -0.127 4.613 4.740 -0.001 0.000 0.251 76 N C -1.191 174.219 175.510 -0.166 0.000 1.040 76 N CA 1.072 54.040 53.050 -0.137 0.000 0.712 76 N CB -1.588 36.785 38.487 -0.189 0.000 0.912 76 N HN 0.551 nan 8.380 nan 0.000 0.545 77 T N -0.299 114.166 114.554 -0.148 0.000 2.912 77 T HA 0.837 5.187 4.350 -0.001 0.000 0.299 77 T C -0.497 174.048 174.700 -0.259 0.000 1.052 77 T CA -0.006 61.944 62.100 -0.249 0.000 0.996 77 T CB 1.848 70.510 68.868 -0.343 0.000 1.070 77 T HN 0.367 nan 8.240 nan 0.000 0.465 78 A N 2.460 125.130 122.820 -0.250 0.000 2.355 78 A HA 0.892 5.211 4.320 -0.001 0.000 0.324 78 A C -1.760 175.832 177.584 0.013 0.000 1.117 78 A CA -0.635 51.389 52.037 -0.021 0.000 0.785 78 A CB 0.910 19.986 19.000 0.127 0.000 1.254 78 A HN 0.809 nan 8.150 nan 0.000 0.453 79 Y N 0.043 120.529 120.300 0.309 0.000 2.536 79 Y HA 0.636 5.185 4.550 -0.001 0.000 0.347 79 Y C -0.490 175.323 175.900 -0.144 0.000 1.000 79 Y CA -0.838 57.348 58.100 0.144 0.000 1.051 79 Y CB 2.378 40.851 38.460 0.022 0.000 1.259 79 Y HN 0.577 nan 8.280 nan 0.000 0.468 80 L N 3.106 124.071 121.223 -0.430 0.000 2.415 80 L HA 0.447 4.786 4.340 -0.001 0.000 0.268 80 L C -1.004 175.565 176.870 -0.502 0.000 0.984 80 L CA -0.315 54.035 54.840 -0.818 0.000 0.853 80 L CB 1.385 42.297 42.059 -1.912 0.000 1.215 80 L HN 0.710 nan 8.230 nan 0.000 0.419 81 Q N 4.324 123.935 119.800 -0.316 0.000 2.222 81 Q HA 0.856 5.195 4.340 -0.001 0.000 0.252 81 Q C -1.744 174.109 176.000 -0.246 0.000 0.926 81 Q CA -0.645 55.011 55.803 -0.245 0.000 0.899 81 Q CB 1.381 30.012 28.738 -0.179 0.000 1.250 81 Q HN 0.789 nan 8.270 nan 0.000 0.441 82 L N 1.440 122.660 121.223 -0.005 0.000 2.731 82 L HA 0.421 4.760 4.340 -0.001 0.000 0.256 82 L C -0.700 176.186 176.870 0.025 0.000 0.947 82 L CA -0.613 54.236 54.840 0.016 0.000 0.914 82 L CB 2.330 44.398 42.059 0.014 0.000 1.470 82 L HN 0.918 nan 8.230 nan 0.000 0.421 83 T N -3.618 110.961 114.554 0.041 0.000 2.618 83 T HA 0.285 4.635 4.350 -0.001 0.000 0.286 83 T C 0.838 175.573 174.700 0.059 0.000 1.027 83 T CA 0.125 62.249 62.100 0.040 0.000 1.063 83 T CB 1.269 70.152 68.868 0.026 0.000 1.440 83 T HN 0.615 nan 8.240 nan 0.000 0.505 84 S N -0.105 115.628 115.700 0.054 0.000 2.474 84 S HA -0.065 4.404 4.470 -0.001 0.000 0.235 84 S C 1.296 175.937 174.600 0.069 0.000 0.997 84 S CA 0.703 58.942 58.200 0.066 0.000 0.949 84 S CB -0.645 62.588 63.200 0.055 0.000 0.766 84 S HN 0.650 nan 8.310 nan 0.000 0.517 85 E N 1.723 121.959 120.200 0.060 0.000 2.418 85 E HA 0.004 4.354 4.350 -0.001 0.000 0.197 85 E C 0.833 177.493 176.600 0.101 0.000 1.026 85 E CA 0.597 57.033 56.400 0.060 0.000 0.862 85 E CB -0.284 29.434 29.700 0.031 0.000 0.799 85 E HN 0.694 nan 8.360 nan 0.000 0.518 86 D N -0.036 120.444 120.400 0.134 0.000 2.366 86 D HA -0.049 4.591 4.640 -0.001 0.000 0.205 86 D C 0.558 177.004 176.300 0.243 0.000 1.022 86 D CA 0.270 54.410 54.000 0.234 0.000 0.868 86 D CB 0.086 41.020 40.800 0.223 0.000 0.953 86 D HN -0.028 nan 8.370 nan 0.000 0.514 87 T N 1.013 115.661 114.554 0.157 0.000 2.761 87 T HA 0.326 4.676 4.350 -0.001 0.000 0.262 87 T C -0.167 174.593 174.700 0.100 0.000 0.968 87 T CA -0.105 62.079 62.100 0.139 0.000 1.235 87 T CB -0.439 68.499 68.868 0.117 0.000 0.925 87 T HN 0.155 nan 8.240 nan 0.000 0.545 88 A N 4.268 127.148 122.820 0.101 0.000 2.593 88 A HA 0.761 5.081 4.320 -0.001 0.000 0.304 88 A C -1.247 176.304 177.584 -0.055 0.000 1.233 88 A CA -0.660 51.340 52.037 -0.062 0.000 0.661 88 A CB 1.294 20.112 19.000 -0.303 0.000 1.338 88 A HN 0.565 nan 8.150 nan 0.000 0.495 89 V N 0.961 120.776 119.914 -0.166 0.000 2.407 89 V HA 0.490 4.610 4.120 -0.001 0.000 0.291 89 V C -1.605 174.411 176.094 -0.130 0.000 1.018 89 V CA -0.288 61.968 62.300 -0.073 0.000 0.842 89 V CB 0.622 32.421 31.823 -0.040 0.000 0.996 89 V HN 0.634 nan 8.190 nan 0.000 0.426 90 Y N 3.997 124.306 120.300 0.016 0.000 2.361 90 Y HA 0.695 5.245 4.550 -0.001 0.000 0.332 90 Y C -0.361 175.599 175.900 0.099 0.000 1.101 90 Y CA -0.877 57.321 58.100 0.162 0.000 1.137 90 Y CB 1.316 39.894 38.460 0.196 0.000 1.207 90 Y HN 0.520 nan 8.280 nan 0.000 0.463 91 Y N 1.001 121.542 120.300 0.402 0.000 2.485 91 Y HA 0.566 5.116 4.550 -0.001 0.000 0.345 91 Y C -0.065 175.906 175.900 0.119 0.000 0.998 91 Y CA -1.453 56.824 58.100 0.295 0.000 1.059 91 Y CB 1.526 40.218 38.460 0.387 0.000 1.234 91 Y HN 0.755 nan 8.280 nan 0.000 0.461 92 c N 1.736 120.285 118.600 -0.085 0.000 2.391 92 c HA 0.771 5.340 4.570 -0.001 0.000 0.339 92 c C -0.472 173.406 174.090 -0.354 0.000 1.205 92 c CA -0.724 55.188 56.329 -0.695 0.000 1.937 92 c CB 0.939 42.643 42.510 -1.343 0.000 2.341 92 c HN 0.942 nan 8.230 nan 0.000 0.516 93 N N 0.588 119.027 118.700 -0.436 0.000 2.331 93 N HA 0.571 5.311 4.740 -0.001 0.000 0.280 93 N C -1.541 173.761 175.510 -0.346 0.000 1.155 93 N CA -0.182 52.545 53.050 -0.539 0.000 0.822 93 N CB 2.350 40.218 38.487 -1.031 0.000 1.619 93 N HN 1.094 nan 8.380 nan 0.000 0.476 94 A N 2.333 124.941 122.820 -0.353 0.000 2.802 94 A HA 0.234 4.553 4.320 -0.001 0.000 0.344 94 A C 0.622 177.983 177.584 -0.371 0.000 1.215 94 A CA -0.456 51.443 52.037 -0.230 0.000 0.821 94 A CB -0.231 18.640 19.000 -0.215 0.000 1.099 94 A HN 0.890 nan 8.150 nan 0.000 0.479 95 D N 1.852 122.096 120.400 -0.260 0.000 2.158 95 D HA -0.278 4.362 4.640 -0.001 0.000 0.197 95 D C 1.546 177.706 176.300 -0.233 0.000 0.995 95 D CA 1.096 54.958 54.000 -0.230 0.000 0.846 95 D CB -0.080 40.676 40.800 -0.072 0.000 0.941 95 D HN 0.375 nan 8.370 nan 0.000 0.456 96 L N -0.084 121.012 121.223 -0.213 0.000 2.054 96 L HA -0.281 4.058 4.340 -0.001 0.000 0.220 96 L C 1.026 177.620 176.870 -0.460 0.000 1.081 96 L CA 2.341 56.994 54.840 -0.312 0.000 0.780 96 L CB -0.600 41.291 42.059 -0.281 0.000 0.893 96 L HN 0.411 nan 8.230 nan 0.000 0.438 97 H N -2.118 116.684 119.070 -0.448 0.000 2.662 97 H HA 0.100 4.655 4.556 -0.001 0.000 0.268 97 H C -0.456 174.423 175.328 -0.749 0.000 1.152 97 H CA -0.120 55.564 56.048 -0.607 0.000 1.072 97 H CB 0.457 29.769 29.762 -0.750 0.000 1.660 97 H HN 0.216 nan 8.280 nan 0.000 0.584 98 D N 1.076 121.192 120.400 -0.473 0.000 2.828 98 D HA -0.228 4.412 4.640 -0.001 0.000 0.241 98 D C -1.399 174.793 176.300 -0.180 0.000 1.142 98 D CA 0.469 54.312 54.000 -0.261 0.000 0.755 98 D CB -1.120 39.689 40.800 0.014 0.000 1.014 98 D HN 0.339 nan 8.370 nan 0.000 0.420 99 Y N -0.024 120.088 120.300 -0.313 0.000 2.331 99 Y HA 0.591 5.141 4.550 -0.001 0.000 0.338 99 Y C 0.364 176.084 175.900 -0.300 0.000 0.992 99 Y CA -1.048 56.904 58.100 -0.247 0.000 1.121 99 Y CB 0.766 38.986 38.460 -0.401 0.000 1.184 99 Y HN 0.062 nan 8.280 nan 0.000 0.469 100 W N 0.723 122.099 121.300 0.127 0.000 2.799 100 W HA 0.723 5.383 4.660 -0.000 0.000 0.349 100 W C 0.089 176.662 176.519 0.091 0.000 1.100 100 W CA -1.160 56.239 57.345 0.090 0.000 1.174 100 W CB 2.013 31.513 29.460 0.068 0.000 1.427 100 W HN 0.690 nan 8.180 nan 0.000 0.547 101 G N 0.392 109.421 108.800 0.382 0.000 2.416 101 G HA2 0.370 4.329 3.960 -0.001 0.000 0.329 101 G HA3 0.370 4.329 3.960 -0.001 0.000 0.329 101 G C 0.108 175.177 174.900 0.283 0.000 1.173 101 G CA -0.630 44.605 45.100 0.225 0.000 0.929 101 G HN 0.519 nan 8.290 nan 0.000 0.475 102 Q N 0.898 120.794 119.800 0.161 0.000 2.458 102 Q HA 0.219 4.559 4.340 -0.001 0.000 0.215 102 Q C 1.212 177.217 176.000 0.009 0.000 0.989 102 Q CA 0.767 56.644 55.803 0.123 0.000 0.895 102 Q CB -0.588 28.182 28.738 0.054 0.000 0.934 102 Q HN 1.731 nan 8.270 nan 0.000 0.475 103 G N -1.477 107.236 108.800 -0.145 0.000 2.697 103 G HA2 0.016 3.976 3.960 -0.001 0.000 0.686 103 G HA3 0.016 3.976 3.960 -0.001 0.000 0.686 103 G C -0.799 173.962 174.900 -0.232 0.000 1.179 103 G CA -0.522 44.249 45.100 -0.547 0.000 0.765 103 G HN 0.162 nan 8.290 nan 0.000 0.649 104 T N 2.137 116.594 114.554 -0.161 0.000 2.847 104 T HA 0.629 4.978 4.350 -0.001 0.000 0.291 104 T C 0.354 175.068 174.700 0.023 0.000 0.998 104 T CA -0.159 61.930 62.100 -0.020 0.000 0.967 104 T CB 1.462 70.375 68.868 0.075 0.000 0.954 104 T HN 0.786 nan 8.240 nan 0.000 0.441 105 T N 3.876 118.424 114.554 -0.010 0.000 2.869 105 T HA 0.517 4.866 4.350 -0.001 0.000 0.295 105 T C -0.389 174.340 174.700 0.048 0.000 0.987 105 T CA -0.436 61.673 62.100 0.015 0.000 1.109 105 T CB 0.522 69.369 68.868 -0.034 0.000 0.932 105 T HN 0.369 nan 8.240 nan 0.000 0.518 106 L N 3.509 124.798 121.223 0.110 0.000 2.406 106 L HA 0.525 4.864 4.340 -0.001 0.000 0.272 106 L C -0.606 176.320 176.870 0.093 0.000 0.980 106 L CA -0.130 54.774 54.840 0.107 0.000 0.831 106 L CB 1.934 44.101 42.059 0.180 0.000 1.253 106 L HN 0.597 nan 8.230 nan 0.000 0.406 107 T N 4.282 118.860 114.554 0.041 0.000 2.770 107 T HA 0.518 4.867 4.350 -0.001 0.000 0.283 107 T C -0.559 174.193 174.700 0.086 0.000 0.988 107 T CA -0.411 61.719 62.100 0.051 0.000 0.957 107 T CB 1.528 70.368 68.868 -0.048 0.000 0.930 107 T HN 0.295 nan 8.240 nan 0.000 0.443 108 V N 3.573 123.554 119.914 0.112 0.000 2.348 108 V HA 0.680 4.799 4.120 -0.001 0.000 0.270 108 V C 0.183 176.361 176.094 0.140 0.000 1.037 108 V CA -0.145 62.219 62.300 0.106 0.000 0.872 108 V CB 0.980 32.856 31.823 0.088 0.000 1.002 108 V HN 0.958 nan 8.190 nan 0.000 0.464 109 S N 2.812 118.608 115.700 0.159 0.000 2.596 109 S HA 0.456 4.926 4.470 -0.001 0.000 0.270 109 S C 0.930 175.604 174.600 0.124 0.000 1.155 109 S CA 0.155 58.462 58.200 0.178 0.000 0.827 109 S CB 2.213 65.625 63.200 0.353 0.000 1.130 109 S HN 0.827 nan 8.310 nan 0.000 0.467 110 S N 2.371 118.114 115.700 0.073 0.000 2.404 110 S HA 0.367 4.837 4.470 -0.001 0.000 0.223 110 S C 1.113 175.737 174.600 0.040 0.000 1.040 110 S CA 0.546 58.773 58.200 0.044 0.000 0.957 110 S CB -0.968 62.240 63.200 0.015 0.000 0.826 110 S HN 1.377 nan 8.310 nan 0.000 0.491 111 A N 3.410 126.229 122.820 -0.001 0.000 2.586 111 A HA 0.274 4.594 4.320 -0.001 0.000 0.231 111 A C 0.575 178.194 177.584 0.057 0.000 1.055 111 A CA -0.122 51.880 52.037 -0.057 0.000 0.756 111 A CB -0.189 18.647 19.000 -0.273 0.000 0.988 111 A HN 0.749 nan 8.150 nan 0.000 0.509 112 K N 1.298 121.726 120.400 0.047 0.000 2.107 112 K HA 0.389 4.708 4.320 -0.001 0.000 0.251 112 K C -0.339 176.397 176.600 0.226 0.000 1.012 112 K CA -0.349 56.010 56.287 0.120 0.000 0.920 112 K CB 0.276 32.819 32.500 0.072 0.000 1.033 112 K HN 0.439 nan 8.250 nan 0.000 0.478 113 T N 1.881 116.578 114.554 0.240 0.000 2.916 113 T HA 0.120 4.470 4.350 -0.001 0.000 0.303 113 T C -0.523 174.319 174.700 0.238 0.000 1.025 113 T CA 0.044 62.322 62.100 0.297 0.000 1.142 113 T CB 0.572 69.573 68.868 0.222 0.000 0.947 113 T HN 0.592 nan 8.240 nan 0.000 0.544 114 T N 2.272 116.990 114.554 0.274 0.000 2.893 114 T HA 0.668 5.017 4.350 -0.001 0.000 0.293 114 T C -0.333 174.415 174.700 0.079 0.000 1.027 114 T CA -0.724 61.472 62.100 0.160 0.000 0.988 114 T CB 1.696 70.650 68.868 0.144 0.000 1.043 114 T HN 0.708 nan 8.240 nan 0.000 0.461 115 A N 3.995 126.829 122.820 0.023 0.000 2.303 115 A HA 0.861 5.180 4.320 -0.001 0.000 0.317 115 A C -2.442 175.088 177.584 -0.090 0.000 1.149 115 A CA -1.773 50.213 52.037 -0.084 0.000 0.822 115 A CB 0.255 19.255 19.000 0.001 0.000 1.131 115 A HN 0.581 nan 8.150 nan 0.000 0.493 116 P HA 0.266 nan 4.420 nan 0.000 0.281 116 P C -0.494 176.737 177.300 -0.116 0.000 1.249 116 P CA -0.202 62.848 63.100 -0.083 0.000 0.810 116 P CB 1.411 32.983 31.700 -0.213 0.000 1.008 117 S N 0.806 116.432 115.700 -0.123 0.000 2.422 117 S HA 0.376 4.845 4.470 -0.001 0.000 0.308 117 S C -0.114 174.171 174.600 -0.526 0.000 1.097 117 S CA -0.709 57.303 58.200 -0.313 0.000 1.099 117 S CB 0.288 63.322 63.200 -0.276 0.000 0.976 117 S HN 0.195 nan 8.310 nan 0.000 0.471 118 V N 4.819 124.435 119.914 -0.497 0.000 2.406 118 V HA 0.341 4.460 4.120 -0.001 0.000 0.272 118 V C -1.091 174.708 176.094 -0.491 0.000 1.043 118 V CA -0.521 61.545 62.300 -0.390 0.000 0.915 118 V CB -0.478 31.209 31.823 -0.227 0.000 0.988 118 V HN 0.851 nan 8.190 nan 0.000 0.466 119 Y N 6.559 126.870 120.300 0.018 0.000 2.341 119 Y HA 0.488 5.038 4.550 -0.001 0.000 0.338 119 Y C -2.016 173.909 175.900 0.042 0.000 0.965 119 Y CA -3.179 54.940 58.100 0.032 0.000 1.108 119 Y CB 1.806 40.289 38.460 0.038 0.000 1.180 119 Y HN 0.447 nan 8.280 nan 0.000 0.458 120 P HA 0.206 nan 4.420 nan 0.000 0.275 120 P C -0.864 176.530 177.300 0.156 0.000 1.227 120 P CA -0.116 63.078 63.100 0.156 0.000 0.781 120 P CB 1.598 33.386 31.700 0.147 0.000 0.906 121 L N 2.415 123.719 121.223 0.135 0.000 2.337 121 L HA 0.556 4.895 4.340 -0.001 0.000 0.269 121 L C 0.375 177.268 176.870 0.038 0.000 1.018 121 L CA -0.651 54.245 54.840 0.095 0.000 0.876 121 L CB 1.250 43.369 42.059 0.100 0.000 1.236 121 L HN 0.404 nan 8.230 nan 0.000 0.436 122 A N 5.513 128.363 122.820 0.050 0.000 2.325 122 A HA 0.920 5.239 4.320 -0.001 0.000 0.333 122 A C -2.400 175.213 177.584 0.048 0.000 1.155 122 A CA -1.341 50.712 52.037 0.026 0.000 0.814 122 A CB 0.877 19.979 19.000 0.169 0.000 1.206 122 A HN 0.407 nan 8.150 nan 0.000 0.482 123 P HA 0.253 nan 4.420 nan 0.000 0.274 123 P C 0.414 177.757 177.300 0.072 0.000 1.246 123 P CA -0.200 62.924 63.100 0.040 0.000 0.795 123 P CB 0.920 32.640 31.700 0.034 0.000 1.006 124 V N 2.148 122.092 119.914 0.050 0.000 3.681 124 V HA -0.060 4.060 4.120 -0.001 0.000 0.298 124 V C 0.877 177.007 176.094 0.060 0.000 1.097 124 V CA -0.315 62.014 62.300 0.048 0.000 1.125 124 V CB 0.569 32.411 31.823 0.032 0.000 1.140 124 V HN 1.055 nan 8.190 nan 0.000 0.476 125 C N 4.376 123.706 119.300 0.050 0.000 1.764 125 C HA 0.126 4.586 4.460 -0.001 0.000 0.445 125 C C 1.623 176.645 174.990 0.053 0.000 1.474 125 C CA -0.141 58.906 59.018 0.049 0.000 1.548 125 C CB -2.349 25.411 27.740 0.034 0.000 2.877 125 C HN 2.278 nan 8.230 nan 0.000 0.612 126 G N 5.741 114.584 108.800 0.072 0.000 2.458 126 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.300 126 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.300 126 G C 0.302 175.238 174.900 0.061 0.000 0.870 126 G CA 0.974 46.120 45.100 0.077 0.000 0.987 126 G HN 1.163 nan 8.290 nan 0.000 0.503 127 D N 0.292 120.725 120.400 0.054 0.000 2.479 127 D HA 0.079 4.718 4.640 -0.001 0.000 0.257 127 D C 0.067 176.392 176.300 0.041 0.000 1.230 127 D CA 0.661 54.684 54.000 0.038 0.000 0.912 127 D CB 0.264 41.082 40.800 0.030 0.000 1.130 127 D HN 0.084 nan 8.370 nan 0.000 0.515 128 T N 4.069 118.645 114.554 0.035 0.000 3.042 128 T HA 0.134 4.483 4.350 -0.001 0.000 0.356 128 T C 0.128 174.842 174.700 0.024 0.000 1.233 128 T CA -0.470 61.651 62.100 0.035 0.000 1.038 128 T CB 0.747 69.637 68.868 0.036 0.000 1.089 128 T HN 0.190 nan 8.240 nan 0.000 0.531 129 T N 4.176 118.742 114.554 0.020 0.000 3.176 129 T HA 0.496 4.846 4.350 -0.001 0.000 0.301 129 T C 1.229 175.937 174.700 0.014 0.000 1.115 129 T CA 0.633 62.741 62.100 0.014 0.000 1.027 129 T CB -0.367 68.507 68.868 0.010 0.000 1.063 129 T HN 0.951 nan 8.240 nan 0.000 0.669 130 G N 3.372 112.182 108.800 0.015 0.000 2.531 130 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.274 130 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.274 130 G C 0.866 175.777 174.900 0.018 0.000 1.159 130 G CA 0.112 45.221 45.100 0.014 0.000 0.969 130 G HN 0.997 nan 8.290 nan 0.000 0.554 131 S N -0.290 115.419 115.700 0.016 0.000 2.622 131 S HA 0.668 5.137 4.470 -0.001 0.000 0.236 131 S C 0.423 175.035 174.600 0.019 0.000 0.956 131 S CA 0.866 59.077 58.200 0.018 0.000 0.971 131 S CB 0.534 63.742 63.200 0.013 0.000 0.782 131 S HN 0.990 nan 8.310 nan 0.000 0.468 132 S N 1.150 116.860 115.700 0.018 0.000 2.634 132 S HA 0.799 5.269 4.470 -0.001 0.000 0.296 132 S C -0.681 173.929 174.600 0.016 0.000 1.104 132 S CA -0.736 57.471 58.200 0.011 0.000 0.920 132 S CB 1.948 65.146 63.200 -0.003 0.000 1.111 132 S HN 0.433 nan 8.310 nan 0.000 0.493 133 V N 0.124 120.038 119.914 -0.000 0.000 2.638 133 V HA 0.761 4.881 4.120 -0.001 0.000 0.306 133 V C -0.325 175.709 176.094 -0.101 0.000 1.052 133 V CA -0.603 61.687 62.300 -0.015 0.000 0.885 133 V CB 1.345 33.200 31.823 0.053 0.000 0.999 133 V HN 0.755 nan 8.190 nan 0.000 0.424 134 T N 5.613 120.098 114.554 -0.115 0.000 2.779 134 T HA 0.807 5.156 4.350 -0.001 0.000 0.280 134 T C -0.817 173.755 174.700 -0.212 0.000 0.987 134 T CA -0.230 61.783 62.100 -0.145 0.000 0.966 134 T CB 0.488 69.318 68.868 -0.063 0.000 0.933 134 T HN 0.646 nan 8.240 nan 0.000 0.442 135 L N 3.274 124.318 121.223 -0.299 0.000 2.350 135 L HA 0.917 5.257 4.340 -0.001 0.000 0.260 135 L C 0.558 177.336 176.870 -0.153 0.000 1.015 135 L CA -1.162 53.491 54.840 -0.311 0.000 0.821 135 L CB 2.458 44.185 42.059 -0.552 0.000 1.370 135 L HN 0.768 nan 8.230 nan 0.000 0.416 136 G N -0.787 108.029 108.800 0.027 0.000 2.733 136 G HA2 0.583 4.543 3.960 -0.001 0.000 0.288 136 G HA3 0.583 4.543 3.960 -0.001 0.000 0.288 136 G C -2.078 173.038 174.900 0.359 0.000 1.373 136 G CA -0.480 44.761 45.100 0.234 0.000 0.895 136 G HN 0.637 nan 8.290 nan 0.000 0.479 137 c N 1.006 119.822 118.600 0.360 0.000 2.522 137 c HA 0.630 5.200 4.570 -0.001 0.000 0.344 137 c C -0.880 173.300 174.090 0.151 0.000 1.104 137 c CA -0.801 55.639 56.329 0.186 0.000 1.317 137 c CB -0.036 42.451 42.510 -0.038 0.000 1.896 137 c HN 0.764 nan 8.230 nan 0.000 0.443 138 L N 7.781 129.096 121.223 0.153 0.000 2.270 138 L HA 0.600 4.939 4.340 -0.001 0.000 0.286 138 L C -0.495 176.456 176.870 0.135 0.000 1.059 138 L CA 0.247 55.190 54.840 0.171 0.000 0.839 138 L CB 0.965 43.153 42.059 0.215 0.000 1.221 138 L HN 0.536 nan 8.230 nan 0.000 0.431 139 V N 6.323 126.298 119.914 0.100 0.000 2.348 139 V HA 0.444 4.563 4.120 -0.001 0.000 0.270 139 V C 0.108 176.313 176.094 0.185 0.000 1.037 139 V CA -0.475 61.857 62.300 0.053 0.000 0.872 139 V CB 0.541 32.350 31.823 -0.023 0.000 1.002 139 V HN 0.838 nan 8.190 nan 0.000 0.464 140 K N 2.745 123.256 120.400 0.184 0.000 2.482 140 K HA 0.839 5.159 4.320 -0.001 0.000 0.257 140 K C 0.199 176.939 176.600 0.233 0.000 0.969 140 K CA -0.458 55.979 56.287 0.249 0.000 0.842 140 K CB 2.157 34.785 32.500 0.214 0.000 1.359 140 K HN 0.933 nan 8.250 nan 0.000 0.441 141 G N 1.426 110.337 108.800 0.186 0.000 2.417 141 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.291 141 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.291 141 G C -0.951 174.054 174.900 0.175 0.000 1.094 141 G CA 0.616 45.789 45.100 0.122 0.000 1.146 141 G HN 0.872 nan 8.290 nan 0.000 0.519 142 Y N -1.584 118.757 120.300 0.069 0.000 2.588 142 Y HA 0.866 5.416 4.550 -0.001 0.000 0.343 142 Y C -0.917 175.150 175.900 0.278 0.000 1.065 142 Y CA -2.922 55.191 58.100 0.023 0.000 1.038 142 Y CB 1.509 39.837 38.460 -0.220 0.000 1.297 142 Y HN 0.599 nan 8.280 nan 0.000 0.467 143 F N 4.102 124.200 119.950 0.245 0.000 2.628 143 F HA 0.766 5.292 4.527 -0.001 0.000 0.309 143 F C -3.043 173.030 175.800 0.454 0.000 1.108 143 F CA -2.100 56.090 58.000 0.316 0.000 0.971 143 F CB 2.716 41.786 39.000 0.117 0.000 1.279 143 F HN 0.452 nan 8.300 nan 0.000 0.441 144 P HA 0.278 nan 4.420 nan 0.000 0.328 144 P C -1.044 176.323 177.300 0.111 0.000 1.288 144 P CA -0.320 62.476 63.100 -0.507 0.000 0.786 144 P CB 1.312 32.390 31.700 -1.036 0.000 1.388 145 E N 0.285 120.440 120.200 -0.074 0.000 2.408 145 E HA 0.198 4.548 4.350 -0.001 0.000 0.259 145 E C -1.741 174.817 176.600 -0.070 0.000 1.110 145 E CA -0.934 55.409 56.400 -0.095 0.000 0.929 145 E CB -0.181 29.352 29.700 -0.279 0.000 0.971 145 E HN 0.412 nan 8.360 nan 0.000 0.438 146 P HA 0.395 nan 4.420 nan 0.000 0.338 146 P C -0.749 176.548 177.300 -0.006 0.000 1.273 146 P CA -0.543 62.542 63.100 -0.025 0.000 0.778 146 P CB 1.287 32.951 31.700 -0.059 0.000 1.452 147 V N -1.313 118.564 119.914 -0.062 0.000 3.007 147 V HA 0.478 4.598 4.120 -0.001 0.000 0.311 147 V C -0.709 175.315 176.094 -0.117 0.000 1.120 147 V CA -0.330 61.876 62.300 -0.156 0.000 0.980 147 V CB 2.404 33.980 31.823 -0.412 0.000 1.033 147 V HN 0.576 nan 8.190 nan 0.000 0.429 148 T N 5.208 119.689 114.554 -0.123 0.000 2.847 148 T HA 0.566 4.916 4.350 -0.001 0.000 0.291 148 T C -0.834 173.789 174.700 -0.129 0.000 0.998 148 T CA -0.172 61.867 62.100 -0.102 0.000 0.967 148 T CB 1.098 69.915 68.868 -0.085 0.000 0.954 148 T HN 0.489 nan 8.240 nan 0.000 0.441 149 L N 4.082 125.225 121.223 -0.133 0.000 2.346 149 L HA 0.857 5.196 4.340 -0.001 0.000 0.276 149 L C -0.284 176.465 176.870 -0.200 0.000 1.006 149 L CA -0.212 54.508 54.840 -0.200 0.000 0.817 149 L CB 1.634 43.563 42.059 -0.217 0.000 1.272 149 L HN 0.839 nan 8.230 nan 0.000 0.421 150 T N -0.891 113.493 114.554 -0.284 0.000 2.868 150 T HA 0.492 4.841 4.350 -0.001 0.000 0.306 150 T C -1.538 172.964 174.700 -0.330 0.000 1.224 150 T CA -0.630 61.351 62.100 -0.197 0.000 1.012 150 T CB 0.989 69.810 68.868 -0.079 0.000 1.221 150 T HN 0.496 nan 8.240 nan 0.000 0.499 151 W N 1.520 122.802 121.300 -0.029 0.000 2.329 151 W HA 0.578 5.237 4.660 -0.001 0.000 0.312 151 W C 0.129 176.640 176.519 -0.014 0.000 1.054 151 W CA -0.288 57.043 57.345 -0.023 0.000 1.245 151 W CB 0.619 30.059 29.460 -0.033 0.000 1.255 151 W HN 0.814 nan 8.180 nan 0.000 0.436 152 N N 2.305 121.104 118.700 0.165 0.000 2.727 152 N HA -0.238 4.501 4.740 -0.001 0.000 0.251 152 N C 0.395 175.942 175.510 0.061 0.000 1.040 152 N CA 1.481 54.595 53.050 0.108 0.000 0.712 152 N CB -1.615 36.948 38.487 0.128 0.000 0.912 152 N HN 0.566 nan 8.380 nan 0.000 0.545 153 S N -2.956 112.758 115.700 0.023 0.000 3.257 153 S HA -0.227 4.242 4.470 -0.001 0.000 0.300 153 S C 1.400 176.009 174.600 0.015 0.000 1.275 153 S CA 2.217 60.420 58.200 0.005 0.000 1.023 153 S CB -1.353 61.851 63.200 0.007 0.000 1.180 153 S HN 1.690 nan 8.310 nan 0.000 0.660 154 G N -1.046 107.778 108.800 0.041 0.000 2.255 154 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.196 154 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.196 154 G C 0.773 175.706 174.900 0.056 0.000 0.998 154 G CA 0.602 45.730 45.100 0.047 0.000 0.656 154 G HN 0.698 nan 8.290 nan 0.000 0.490 155 S N -0.243 115.492 115.700 0.059 0.000 2.387 155 S HA -0.021 4.448 4.470 -0.001 0.000 0.230 155 S C 1.031 175.662 174.600 0.051 0.000 1.035 155 S CA 1.021 59.252 58.200 0.050 0.000 1.014 155 S CB -0.097 63.135 63.200 0.053 0.000 0.836 155 S HN 0.308 nan 8.310 nan 0.000 0.466 156 L N 2.932 124.205 121.223 0.083 0.000 2.387 156 L HA 0.209 4.549 4.340 -0.001 0.000 0.267 156 L C 0.949 177.842 176.870 0.038 0.000 1.197 156 L CA -0.003 54.868 54.840 0.052 0.000 1.070 156 L CB -0.144 41.956 42.059 0.068 0.000 1.349 156 L HN 0.134 nan 8.230 nan 0.000 0.422 157 S N -0.894 114.811 115.700 0.008 0.000 2.618 157 S HA 0.373 4.842 4.470 -0.001 0.000 0.242 157 S C 0.416 174.991 174.600 -0.041 0.000 0.972 157 S CA -0.105 58.093 58.200 -0.005 0.000 1.004 157 S CB -0.304 62.895 63.200 -0.000 0.000 0.778 157 S HN 0.512 nan 8.310 nan 0.000 0.459 158 S N -1.074 114.582 115.700 -0.074 0.000 2.558 158 S HA 0.630 5.100 4.470 -0.001 0.000 0.277 158 S C 0.231 174.731 174.600 -0.167 0.000 1.143 158 S CA -0.164 57.971 58.200 -0.108 0.000 0.865 158 S CB 0.813 63.968 63.200 -0.076 0.000 1.102 158 S HN 1.539 nan 8.310 nan 0.000 0.454 159 G N 0.325 108.996 108.800 -0.216 0.000 2.171 159 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.238 159 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.238 159 G C -0.243 174.426 174.900 -0.385 0.000 1.039 159 G CA 0.008 44.948 45.100 -0.266 0.000 0.759 159 G HN 1.531 nan 8.290 nan 0.000 0.501 160 V N 0.981 120.629 119.914 -0.443 0.000 2.680 160 V HA 0.746 4.865 4.120 -0.001 0.000 0.309 160 V C -0.286 175.479 176.094 -0.548 0.000 1.052 160 V CA -1.125 60.942 62.300 -0.389 0.000 0.908 160 V CB 2.050 33.779 31.823 -0.157 0.000 1.001 160 V HN 0.382 nan 8.190 nan 0.000 0.431 161 H N 1.689 120.675 119.070 -0.141 0.000 3.013 161 H HA 0.415 4.971 4.556 -0.001 0.000 0.326 161 H C -0.886 174.151 175.328 -0.485 0.000 0.973 161 H CA -0.417 55.420 56.048 -0.351 0.000 1.369 161 H CB 2.125 31.653 29.762 -0.390 0.000 1.598 161 H HN 0.574 nan 8.280 nan 0.000 0.518 162 T N 5.155 119.513 114.554 -0.326 0.000 2.874 162 T HA 0.267 4.616 4.350 -0.001 0.000 0.321 162 T C 0.251 174.779 174.700 -0.286 0.000 1.075 162 T CA -0.582 61.394 62.100 -0.207 0.000 0.966 162 T CB -0.324 68.523 68.868 -0.036 0.000 1.001 162 T HN 0.168 nan 8.240 nan 0.000 0.476 163 F N 3.449 123.467 119.950 0.115 0.000 2.484 163 F HA 0.311 4.838 4.527 -0.001 0.000 0.360 163 F C -1.646 174.201 175.800 0.077 0.000 1.101 163 F CA -2.425 55.627 58.000 0.086 0.000 1.251 163 F CB -0.418 38.629 39.000 0.078 0.000 1.132 163 F HN 0.300 nan 8.300 nan 0.000 0.570 164 P HA 0.028 nan 4.420 nan 0.000 0.264 164 P C -0.759 176.637 177.300 0.161 0.000 1.179 164 P CA 0.046 63.231 63.100 0.141 0.000 0.763 164 P CB 0.434 32.205 31.700 0.119 0.000 0.806 165 A N 3.199 126.093 122.820 0.124 0.000 2.401 165 A HA 0.393 4.712 4.320 -0.001 0.000 0.259 165 A C -0.241 177.436 177.584 0.154 0.000 1.103 165 A CA -0.193 51.931 52.037 0.144 0.000 0.789 165 A CB 0.169 19.230 19.000 0.102 0.000 1.035 165 A HN 0.375 nan 8.150 nan 0.000 0.491 166 V N 4.068 124.088 119.914 0.177 0.000 2.459 166 V HA 0.298 4.417 4.120 -0.001 0.000 0.295 166 V C 0.230 176.439 176.094 0.191 0.000 1.029 166 V CA -0.530 61.870 62.300 0.167 0.000 0.874 166 V CB 1.436 33.320 31.823 0.101 0.000 0.985 166 V HN 0.849 nan 8.190 nan 0.000 0.438 167 L N 4.322 125.657 121.223 0.186 0.000 2.371 167 L HA 0.532 4.871 4.340 -0.001 0.000 0.272 167 L C -0.156 176.679 176.870 -0.058 0.000 1.124 167 L CA 0.158 54.978 54.840 -0.032 0.000 0.816 167 L CB 1.261 43.242 42.059 -0.129 0.000 1.129 167 L HN 0.788 nan 8.230 nan 0.000 0.448 168 Q N 2.189 121.919 119.800 -0.117 0.000 2.313 168 Q HA 0.164 4.503 4.340 -0.001 0.000 0.260 168 Q C -0.414 175.523 176.000 -0.105 0.000 0.972 168 Q CA -0.408 55.349 55.803 -0.077 0.000 0.886 168 Q CB 1.764 30.480 28.738 -0.037 0.000 1.373 168 Q HN 0.749 nan 8.270 nan 0.000 0.416 169 S N 3.345 118.989 115.700 -0.094 0.000 3.581 169 S HA -0.187 4.282 4.470 -0.001 0.000 0.354 169 S C -0.386 174.126 174.600 -0.146 0.000 1.059 169 S CA 1.215 59.356 58.200 -0.099 0.000 1.060 169 S CB -1.261 61.896 63.200 -0.073 0.000 0.908 169 S HN 0.973 nan 8.310 nan 0.000 0.475 170 D N -1.383 118.899 120.400 -0.197 0.000 3.041 170 D HA -0.182 4.458 4.640 -0.001 0.000 0.220 170 D C -0.183 175.918 176.300 -0.331 0.000 1.157 170 D CA 1.305 55.132 54.000 -0.287 0.000 0.876 170 D CB -1.376 39.256 40.800 -0.280 0.000 1.107 170 D HN 0.638 nan 8.370 nan 0.000 0.422 171 L N 0.112 121.160 121.223 -0.293 0.000 2.455 171 L HA 0.392 4.732 4.340 -0.001 0.000 0.264 171 L C -0.033 176.649 176.870 -0.314 0.000 0.968 171 L CA -0.980 53.715 54.840 -0.242 0.000 0.827 171 L CB 1.614 43.605 42.059 -0.114 0.000 1.317 171 L HN -0.165 nan 8.230 nan 0.000 0.407 172 Y N 0.702 120.822 120.300 -0.300 0.000 2.295 172 Y HA 0.509 5.059 4.550 -0.001 0.000 0.331 172 Y C 0.607 176.269 175.900 -0.396 0.000 1.311 172 Y CA -0.051 57.771 58.100 -0.464 0.000 1.430 172 Y CB 1.585 39.504 38.460 -0.902 0.000 1.339 172 Y HN 0.399 nan 8.280 nan 0.000 0.552 173 T N 2.345 116.924 114.554 0.040 0.000 2.982 173 T HA 0.547 4.896 4.350 -0.001 0.000 0.321 173 T C -1.723 173.130 174.700 0.255 0.000 1.229 173 T CA -0.700 61.507 62.100 0.177 0.000 1.044 173 T CB 1.512 70.455 68.868 0.125 0.000 1.184 173 T HN 0.547 nan 8.240 nan 0.000 0.477 174 L N 2.021 123.429 121.223 0.308 0.000 2.469 174 L HA 0.899 5.238 4.340 -0.001 0.000 0.256 174 L C -1.133 175.873 176.870 0.227 0.000 1.006 174 L CA -0.407 54.593 54.840 0.268 0.000 0.832 174 L CB 2.122 44.353 42.059 0.287 0.000 1.421 174 L HN 0.872 nan 8.230 nan 0.000 0.410 175 S N 0.940 116.802 115.700 0.270 0.000 2.618 175 S HA 0.870 5.339 4.470 -0.001 0.000 0.277 175 S C -1.025 173.823 174.600 0.413 0.000 1.138 175 S CA -0.636 57.749 58.200 0.308 0.000 0.844 175 S CB 1.753 65.120 63.200 0.278 0.000 1.127 175 S HN 0.780 nan 8.310 nan 0.000 0.474 176 S N 0.310 116.258 115.700 0.413 0.000 2.537 176 S HA 0.797 5.266 4.470 -0.001 0.000 0.270 176 S C -1.038 173.878 174.600 0.526 0.000 1.142 176 S CA -0.181 58.276 58.200 0.427 0.000 0.870 176 S CB 1.305 64.729 63.200 0.373 0.000 1.112 176 S HN 1.651 nan 8.310 nan 0.000 0.466 177 S N 1.661 117.596 115.700 0.392 0.000 2.671 177 S HA 0.905 5.374 4.470 -0.001 0.000 0.299 177 S C -1.089 173.395 174.600 -0.193 0.000 1.116 177 S CA -0.787 57.524 58.200 0.184 0.000 0.912 177 S CB 1.575 64.931 63.200 0.259 0.000 1.130 177 S HN 1.472 nan 8.310 nan 0.000 0.501 178 V N 1.246 120.887 119.914 -0.454 0.000 2.697 178 V HA 0.591 4.710 4.120 -0.001 0.000 0.300 178 V C -1.319 174.519 176.094 -0.427 0.000 1.115 178 V CA -0.065 61.823 62.300 -0.686 0.000 0.912 178 V CB 1.843 32.795 31.823 -1.451 0.000 1.024 178 V HN 1.146 nan 8.190 nan 0.000 0.431 179 T N 6.600 120.983 114.554 -0.286 0.000 2.771 179 T HA 0.755 5.105 4.350 -0.001 0.000 0.281 179 T C -0.264 174.338 174.700 -0.165 0.000 0.982 179 T CA -0.197 61.795 62.100 -0.179 0.000 0.978 179 T CB 1.393 70.208 68.868 -0.088 0.000 0.930 179 T HN 1.142 nan 8.240 nan 0.000 0.447 180 V N 0.230 120.068 119.914 -0.127 0.000 3.105 180 V HA 0.868 4.987 4.120 -0.001 0.000 0.311 180 V C 0.169 176.247 176.094 -0.026 0.000 1.287 180 V CA -1.345 60.907 62.300 -0.079 0.000 1.066 180 V CB 1.295 33.073 31.823 -0.076 0.000 1.105 180 V HN 0.860 nan 8.190 nan 0.000 0.462 181 T N -1.549 113.004 114.554 -0.001 0.000 2.907 181 T HA 0.284 4.633 4.350 -0.001 0.000 0.298 181 T C 1.092 175.821 174.700 0.049 0.000 1.017 181 T CA 0.471 62.582 62.100 0.017 0.000 1.118 181 T CB 0.995 69.871 68.868 0.014 0.000 0.948 181 T HN 0.844 nan 8.240 nan 0.000 0.531 182 S N 2.249 117.979 115.700 0.051 0.000 2.423 182 S HA -0.159 4.311 4.470 -0.001 0.000 0.238 182 S C 2.307 176.953 174.600 0.075 0.000 1.028 182 S CA 1.593 59.838 58.200 0.074 0.000 1.000 182 S CB -0.567 62.666 63.200 0.054 0.000 0.797 182 S HN 0.817 nan 8.310 nan 0.000 0.487 183 S N 1.227 116.958 115.700 0.052 0.000 2.345 183 S HA -0.122 4.348 4.470 -0.001 0.000 0.220 183 S C 2.420 177.050 174.600 0.049 0.000 1.031 183 S CA 1.526 59.749 58.200 0.039 0.000 0.996 183 S CB -0.947 62.267 63.200 0.024 0.000 0.882 183 S HN 0.869 nan 8.310 nan 0.000 0.445 184 T N -0.363 114.232 114.554 0.069 0.000 2.486 184 T HA -0.223 4.127 4.350 -0.001 0.000 0.257 184 T C 0.546 175.325 174.700 0.133 0.000 1.175 184 T CA 0.822 62.975 62.100 0.088 0.000 1.207 184 T CB -0.951 67.972 68.868 0.092 0.000 0.864 184 T HN 0.484 nan 8.240 nan 0.000 0.405 185 W N 4.690 125.986 121.300 -0.007 0.000 2.238 185 W HA 0.375 5.034 4.660 -0.001 0.000 0.321 185 W C -1.816 174.704 176.519 0.003 0.000 1.293 185 W CA -2.192 55.154 57.345 0.002 0.000 1.204 185 W CB 1.052 30.510 29.460 -0.003 0.000 1.167 185 W HN 0.200 nan 8.180 nan 0.000 0.553 186 P HA -0.075 nan 4.420 nan 0.000 0.240 186 P C 1.132 178.194 177.300 -0.396 0.000 1.190 186 P CA 0.955 63.456 63.100 -0.998 0.000 0.781 186 P CB 0.417 31.423 31.700 -1.156 0.000 0.931 187 S N 0.641 116.223 115.700 -0.197 0.000 2.404 187 S HA -0.209 4.260 4.470 -0.001 0.000 0.230 187 S C 1.132 175.701 174.600 -0.051 0.000 1.046 187 S CA 1.230 59.371 58.200 -0.098 0.000 1.135 187 S CB -1.090 62.081 63.200 -0.048 0.000 1.056 187 S HN 0.384 nan 8.310 nan 0.000 0.426 188 Q N 1.906 121.708 119.800 0.003 0.000 2.286 188 Q HA 0.376 4.715 4.340 -0.001 0.000 0.257 188 Q C -0.055 176.004 176.000 0.098 0.000 0.941 188 Q CA -0.517 55.314 55.803 0.047 0.000 0.912 188 Q CB 1.038 29.816 28.738 0.066 0.000 1.192 188 Q HN 0.546 nan 8.270 nan 0.000 0.410 189 S N 2.527 118.287 115.700 0.101 0.000 2.593 189 S HA 0.510 4.979 4.470 -0.001 0.000 0.269 189 S C -0.012 174.739 174.600 0.252 0.000 1.334 189 S CA -0.546 57.758 58.200 0.175 0.000 1.015 189 S CB 0.720 63.991 63.200 0.118 0.000 0.912 189 S HN 0.510 nan 8.310 nan 0.000 0.541 190 I N 1.127 121.908 120.570 0.351 0.000 2.582 190 I HA 0.434 4.604 4.170 -0.001 0.000 0.292 190 I C -0.565 175.725 176.117 0.289 0.000 1.066 190 I CA -0.381 61.103 61.300 0.308 0.000 1.053 190 I CB 2.573 40.730 38.000 0.262 0.000 1.241 190 I HN 0.668 nan 8.210 nan 0.000 0.421 191 T N 3.988 118.703 114.554 0.269 0.000 2.933 191 T HA 0.375 4.724 4.350 -0.001 0.000 0.305 191 T C -0.910 173.825 174.700 0.058 0.000 1.092 191 T CA -0.497 61.698 62.100 0.159 0.000 1.008 191 T CB 1.397 70.317 68.868 0.087 0.000 1.102 191 T HN 0.707 nan 8.240 nan 0.000 0.469 192 c N 2.447 120.924 118.600 -0.204 0.000 2.319 192 c HA 0.741 5.310 4.570 -0.001 0.000 0.323 192 c C -0.059 173.798 174.090 -0.389 0.000 1.277 192 c CA -1.489 54.456 56.329 -0.640 0.000 1.517 192 c CB -1.021 40.693 42.510 -1.327 0.000 2.206 192 c HN 0.915 nan 8.230 nan 0.000 0.486 193 N N 1.549 120.051 118.700 -0.330 0.000 2.426 193 N HA 0.594 5.333 4.740 -0.001 0.000 0.275 193 N C -0.979 174.389 175.510 -0.236 0.000 1.019 193 N CA -0.556 52.365 53.050 -0.214 0.000 0.941 193 N CB 1.574 39.976 38.487 -0.142 0.000 1.123 193 N HN 0.605 nan 8.380 nan 0.000 0.486 194 V N 1.070 120.867 119.914 -0.195 0.000 2.407 194 V HA 0.699 4.818 4.120 -0.001 0.000 0.291 194 V C -0.388 175.623 176.094 -0.137 0.000 1.018 194 V CA -0.857 61.331 62.300 -0.188 0.000 0.842 194 V CB 1.122 32.823 31.823 -0.204 0.000 0.996 194 V HN 0.839 nan 8.190 nan 0.000 0.426 195 A N 3.256 126.003 122.820 -0.120 0.000 2.287 195 A HA 0.553 4.873 4.320 -0.001 0.000 0.317 195 A C -0.324 177.225 177.584 -0.059 0.000 1.220 195 A CA -0.460 51.528 52.037 -0.081 0.000 0.835 195 A CB 0.329 19.283 19.000 -0.077 0.000 1.180 195 A HN 0.958 nan 8.150 nan 0.000 0.500 196 H N 6.352 125.337 119.070 -0.143 0.000 2.702 196 H HA 0.221 4.776 4.556 -0.001 0.000 0.252 196 H C -1.796 173.483 175.328 -0.082 0.000 1.493 196 H CA -1.851 54.111 56.048 -0.143 0.000 1.273 196 H CB 1.019 30.696 29.762 -0.142 0.000 1.537 196 H HN 0.493 nan 8.280 nan 0.000 0.547 197 P HA -0.133 nan 4.420 nan 0.000 0.221 197 P C 1.239 178.385 177.300 -0.257 0.000 1.145 197 P CA 0.889 63.868 63.100 -0.202 0.000 0.795 197 P CB 0.178 31.787 31.700 -0.152 0.000 0.775 198 A N 0.540 123.063 122.820 -0.495 0.000 2.172 198 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 198 A C 1.734 179.208 177.584 -0.183 0.000 1.154 198 A CA 1.619 53.430 52.037 -0.377 0.000 0.701 198 A CB -0.822 17.883 19.000 -0.491 0.000 0.789 198 A HN 0.400 nan 8.150 nan 0.000 0.465 199 S N -2.430 113.194 115.700 -0.127 0.000 3.025 199 S HA 0.328 4.798 4.470 -0.001 0.000 0.251 199 S C 0.167 174.789 174.600 0.036 0.000 0.954 199 S CA 0.447 58.680 58.200 0.054 0.000 1.092 199 S CB -0.638 62.699 63.200 0.228 0.000 1.079 199 S HN 0.536 nan 8.310 nan 0.000 0.543 200 S N 1.678 117.368 115.700 -0.017 0.000 3.336 200 S HA -0.125 4.344 4.470 -0.001 0.000 0.362 200 S C -0.017 174.587 174.600 0.006 0.000 0.941 200 S CA 1.133 59.325 58.200 -0.013 0.000 1.297 200 S CB -1.666 61.529 63.200 -0.008 0.000 0.915 200 S HN 0.833 nan 8.310 nan 0.000 0.527 201 T N 2.252 116.814 114.554 0.014 0.000 2.841 201 T HA 0.578 4.927 4.350 -0.001 0.000 0.285 201 T C -0.407 174.287 174.700 -0.010 0.000 0.991 201 T CA -0.953 61.157 62.100 0.017 0.000 0.966 201 T CB 1.626 70.528 68.868 0.056 0.000 0.962 201 T HN 0.145 nan 8.240 nan 0.000 0.438 202 K N 1.775 122.160 120.400 -0.026 0.000 2.397 202 K HA 0.774 5.094 4.320 -0.001 0.000 0.253 202 K C -1.251 175.318 176.600 -0.051 0.000 0.932 202 K CA -0.686 55.574 56.287 -0.044 0.000 0.795 202 K CB 2.221 34.697 32.500 -0.039 0.000 1.159 202 K HN 0.374 nan 8.250 nan 0.000 0.424 203 V N 2.223 122.092 119.914 -0.074 0.000 2.569 203 V HA 0.352 4.471 4.120 -0.001 0.000 0.301 203 V C -1.326 174.711 176.094 -0.094 0.000 1.044 203 V CA -0.934 61.318 62.300 -0.080 0.000 0.874 203 V CB 2.068 33.831 31.823 -0.099 0.000 1.002 203 V HN 0.680 nan 8.190 nan 0.000 0.424 204 D N 3.842 124.199 120.400 -0.071 0.000 2.308 204 D HA 0.545 5.184 4.640 -0.001 0.000 0.242 204 D C -0.370 175.900 176.300 -0.050 0.000 1.059 204 D CA -0.453 53.506 54.000 -0.069 0.000 0.830 204 D CB 1.540 42.317 40.800 -0.039 0.000 1.161 204 D HN 0.182 nan 8.370 nan 0.000 0.494 205 K N 1.978 122.343 120.400 -0.058 0.000 2.394 205 K HA 0.248 4.567 4.320 -0.001 0.000 0.260 205 K C -0.423 176.202 176.600 0.043 0.000 0.967 205 K CA -0.666 55.613 56.287 -0.014 0.000 0.855 205 K CB 1.885 34.367 32.500 -0.031 0.000 1.101 205 K HN 0.285 nan 8.250 nan 0.000 0.433 206 K N 3.859 124.305 120.400 0.077 0.000 2.315 206 K HA 0.136 4.455 4.320 -0.001 0.000 0.291 206 K C -0.232 176.480 176.600 0.187 0.000 1.074 206 K CA -0.500 55.867 56.287 0.133 0.000 0.936 206 K CB 0.188 32.754 32.500 0.110 0.000 1.049 206 K HN 0.338 nan 8.250 nan 0.000 0.471 207 I N 4.885 125.608 120.570 0.256 0.000 2.421 207 I HA 0.005 4.175 4.170 -0.001 0.000 0.291 207 I C 0.099 176.521 176.117 0.508 0.000 1.089 207 I CA 0.533 62.013 61.300 0.300 0.000 1.354 207 I CB 0.759 38.869 38.000 0.183 0.000 1.413 207 I HN 0.573 nan 8.210 nan 0.000 0.513 208 E N 7.393 127.831 120.200 0.397 0.000 2.221 208 E HA 0.511 4.860 4.350 -0.001 0.000 0.268 208 E C -2.347 174.492 176.600 0.399 0.000 0.933 208 E CA -2.005 54.595 56.400 0.333 0.000 0.809 208 E CB 0.719 30.517 29.700 0.164 0.000 1.190 208 E HN 0.293 nan 8.360 nan 0.000 0.406 209 P HA 0.019 nan 4.420 nan 0.000 0.271 209 P C -0.689 176.694 177.300 0.139 0.000 1.220 209 P CA -0.161 63.049 63.100 0.183 0.000 0.768 209 P CB 0.423 32.054 31.700 -0.114 0.000 0.848 210 R N 2.181 122.777 120.500 0.160 0.000 2.707 210 R HA 0.362 4.701 4.340 -0.001 0.000 0.270 210 R C -0.426 175.914 176.300 0.066 0.000 1.083 210 R CA -0.397 55.766 56.100 0.105 0.000 1.182 210 R CB -0.044 30.316 30.300 0.101 0.000 1.084 210 R HN 0.226 nan 8.270 nan 0.000 0.528 211 V N -0.603 119.341 119.914 0.049 0.000 5.598 211 V HA 0.058 4.177 4.120 -0.001 0.000 0.109 211 V C 0.784 176.895 176.094 0.029 0.000 0.868 211 V CA 0.274 62.593 62.300 0.033 0.000 1.370 211 V CB -0.043 31.794 31.823 0.023 0.000 2.450 211 V HN 0.941 nan 8.190 nan 0.000 0.366 212 T N 1.033 115.601 114.554 0.024 0.000 4.492 212 T HA 0.441 4.791 4.350 -0.001 0.000 0.222 212 T C 0.009 174.722 174.700 0.020 0.000 0.836 212 T CA 0.525 62.637 62.100 0.020 0.000 0.900 212 T CB -1.187 67.691 68.868 0.016 0.000 1.399 212 T HN 0.845 nan 8.240 nan 0.000 0.877 213 S N 0.000 115.714 115.700 0.023 0.000 2.498 213 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 213 S CA 0.000 58.213 58.200 0.021 0.000 1.107 213 S CB 0.000 63.214 63.200 0.024 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517