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 1y2t_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYTISIRVYQ TTPKGFFRPV ERTNWKYANG GTWDEVRGEY VLTMGGSGTS DATA SEQUENCE GSLRFVSSDT DESFVATFGV HNYKRWCDIV TNLTNEQTAL VINQEYYGVP DATA SEQUENCE IRDQARENQL TSYNVANAKG RRFAIEYTVT EGDNLKANLI IG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.602 174.700 -0.163 0.000 1.109 2 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 2 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 3 Y N 2.038 122.349 120.300 0.018 0.000 2.361 3 Y HA 0.622 5.172 4.550 -0.000 0.000 0.332 3 Y C 1.219 177.110 175.900 -0.015 0.000 1.101 3 Y CA -0.549 57.561 58.100 0.016 0.000 1.137 3 Y CB 1.737 40.214 38.460 0.029 0.000 1.207 3 Y HN 0.677 nan 8.280 nan 0.000 0.463 4 T N 1.107 115.760 114.554 0.164 0.000 2.863 4 T HA 0.741 5.091 4.350 -0.000 0.000 0.285 4 T C -0.848 173.897 174.700 0.074 0.000 1.009 4 T CA -0.770 61.371 62.100 0.067 0.000 0.989 4 T CB 1.173 70.059 68.868 0.031 0.000 1.004 4 T HN 0.470 nan 8.240 nan 0.000 0.455 5 I N 2.478 123.043 120.570 -0.009 0.000 2.411 5 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 5 I C -0.151 175.927 176.117 -0.065 0.000 1.012 5 I CA -0.753 60.543 61.300 -0.006 0.000 1.119 5 I CB 1.844 39.829 38.000 -0.025 0.000 1.261 5 I HN 0.642 nan 8.210 nan 0.000 0.448 6 S N 7.142 122.833 115.700 -0.014 0.000 2.429 6 S HA 0.613 5.083 4.470 -0.000 0.000 0.302 6 S C -0.273 174.311 174.600 -0.027 0.000 1.115 6 S CA -0.430 57.769 58.200 -0.001 0.000 1.095 6 S CB 1.029 64.243 63.200 0.023 0.000 0.987 6 S HN 0.341 nan 8.310 nan 0.000 0.474 7 I N 3.404 123.969 120.570 -0.008 0.000 2.378 7 I HA 0.404 4.573 4.170 -0.000 0.000 0.291 7 I C 0.138 176.299 176.117 0.073 0.000 0.992 7 I CA -0.485 60.796 61.300 -0.031 0.000 1.154 7 I CB 1.353 39.248 38.000 -0.174 0.000 1.315 7 I HN 0.357 nan 8.210 nan 0.000 0.448 8 R N 4.992 125.519 120.500 0.046 0.000 2.294 8 R HA 0.628 4.968 4.340 -0.000 0.000 0.319 8 R C -1.103 175.140 176.300 -0.095 0.000 0.984 8 R CA -0.751 55.328 56.100 -0.036 0.000 0.861 8 R CB 1.776 32.057 30.300 -0.031 0.000 1.104 8 R HN 0.324 nan 8.270 nan 0.000 0.451 9 V N 4.507 124.319 119.914 -0.170 0.000 2.407 9 V HA 0.270 4.390 4.120 -0.000 0.000 0.278 9 V C -0.812 175.067 176.094 -0.358 0.000 1.037 9 V CA -0.580 61.627 62.300 -0.155 0.000 0.900 9 V CB 0.685 32.478 31.823 -0.051 0.000 0.983 9 V HN 0.606 nan 8.190 nan 0.000 0.459 10 Y N 2.944 123.225 120.300 -0.032 0.000 2.328 10 Y HA 0.458 5.008 4.550 0.000 0.000 0.333 10 Y C 0.379 176.254 175.900 -0.042 0.000 0.958 10 Y CA -0.491 57.597 58.100 -0.020 0.000 1.167 10 Y CB 1.556 40.002 38.460 -0.022 0.000 1.151 10 Y HN 0.528 nan 8.280 nan 0.000 0.470 11 Q N 1.907 121.774 119.800 0.112 0.000 2.398 11 Q HA 0.155 4.495 4.340 -0.000 0.000 0.251 11 Q C 0.697 176.765 176.000 0.114 0.000 0.999 11 Q CA -0.268 55.591 55.803 0.093 0.000 0.874 11 Q CB 1.212 30.024 28.738 0.123 0.000 1.215 11 Q HN 0.930 nan 8.270 nan 0.000 0.470 12 T N -1.943 112.654 114.554 0.071 0.000 3.067 12 T HA -0.008 4.342 4.350 -0.000 0.000 0.261 12 T C 0.831 175.563 174.700 0.053 0.000 1.110 12 T CA 0.481 62.613 62.100 0.053 0.000 1.113 12 T CB 0.090 68.958 68.868 0.000 0.000 0.917 12 T HN 0.541 nan 8.240 nan 0.000 0.499 13 T N -0.427 114.170 114.554 0.072 0.000 2.893 13 T HA 0.561 4.911 4.350 -0.000 0.000 0.293 13 T C -2.578 172.194 174.700 0.121 0.000 1.027 13 T CA -1.710 60.436 62.100 0.077 0.000 0.988 13 T CB 2.212 71.112 68.868 0.053 0.000 1.043 13 T HN -0.169 nan 8.240 nan 0.000 0.461 14 P HA 0.126 nan 4.420 nan 0.000 0.247 14 P C -0.267 177.106 177.300 0.121 0.000 1.225 14 P CA -0.050 63.123 63.100 0.122 0.000 0.768 14 P CB -0.077 31.672 31.700 0.082 0.000 1.020 15 K N 1.137 121.607 120.400 0.116 0.000 2.310 15 K HA 0.474 4.794 4.320 -0.000 0.000 0.290 15 K C 0.943 177.632 176.600 0.148 0.000 1.077 15 K CA 0.255 56.605 56.287 0.106 0.000 0.922 15 K CB 0.117 32.666 32.500 0.081 0.000 1.057 15 K HN 0.164 nan 8.250 nan 0.000 0.479 16 G N 2.395 111.268 108.800 0.122 0.000 2.829 16 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.628 16 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.628 16 G C -1.384 173.648 174.900 0.219 0.000 1.412 16 G CA -0.810 44.350 45.100 0.100 0.000 0.864 16 G HN 0.472 nan 8.290 nan 0.000 0.544 17 F N 0.191 120.103 119.950 -0.063 0.000 2.730 17 F HA 0.677 5.204 4.527 -0.000 0.000 0.335 17 F C -0.746 175.034 175.800 -0.034 0.000 1.212 17 F CA -1.583 56.438 58.000 0.034 0.000 1.016 17 F CB 0.945 39.968 39.000 0.038 0.000 1.290 17 F HN 0.451 nan 8.300 nan 0.000 0.495 18 F N 5.984 125.695 119.950 -0.399 0.000 2.420 18 F HA 0.538 5.065 4.527 -0.000 0.000 0.352 18 F C 0.453 175.982 175.800 -0.450 0.000 1.108 18 F CA -0.341 57.515 58.000 -0.240 0.000 1.162 18 F CB 0.984 39.989 39.000 0.007 0.000 1.118 18 F HN 0.458 nan 8.300 nan 0.000 0.510 19 R N 4.255 124.726 120.500 -0.049 0.000 2.740 19 R HA 0.629 4.969 4.340 -0.000 0.000 0.282 19 R C -3.241 173.002 176.300 -0.096 0.000 0.969 19 R CA -2.225 53.856 56.100 -0.031 0.000 0.918 19 R CB 1.724 32.039 30.300 0.024 0.000 1.175 19 R HN 0.214 nan 8.270 nan 0.000 0.464 20 P HA -0.005 nan 4.420 nan 0.000 0.276 20 P C 0.449 177.464 177.300 -0.475 0.000 1.230 20 P CA -0.327 62.271 63.100 -0.837 0.000 0.776 20 P CB 1.467 32.807 31.700 -0.599 0.000 0.888 21 V N -0.622 118.980 119.914 -0.521 0.000 3.426 21 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 21 V C 0.264 176.193 176.094 -0.275 0.000 1.544 21 V CA 0.247 62.364 62.300 -0.304 0.000 1.017 21 V CB -0.106 31.581 31.823 -0.226 0.000 0.821 21 V HN 0.527 nan 8.190 nan 0.000 0.432 22 E N 1.371 121.351 120.200 -0.367 0.000 2.400 22 E HA 0.550 4.900 4.350 -0.000 0.000 0.285 22 E C -1.509 174.862 176.600 -0.382 0.000 1.005 22 E CA -0.670 55.559 56.400 -0.284 0.000 0.816 22 E CB 2.148 31.724 29.700 -0.207 0.000 1.220 22 E HN 0.577 nan 8.360 nan 0.000 0.426 23 R N 0.964 121.278 120.500 -0.311 0.000 2.515 23 R HA 0.543 4.883 4.340 -0.000 0.000 0.291 23 R C -1.262 174.988 176.300 -0.083 0.000 1.046 23 R CA -0.765 55.063 56.100 -0.454 0.000 0.914 23 R CB 1.686 31.482 30.300 -0.840 0.000 1.191 23 R HN 0.470 nan 8.270 nan 0.000 0.435 24 T N -0.266 114.367 114.554 0.131 0.000 2.924 24 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 24 T C -0.580 174.404 174.700 0.472 0.000 1.045 24 T CA -1.004 61.264 62.100 0.280 0.000 1.015 24 T CB 1.869 70.857 68.868 0.200 0.000 1.103 24 T HN 0.584 nan 8.240 nan 0.000 0.496 25 N N 1.079 119.974 118.700 0.325 0.000 2.346 25 N HA 0.177 4.917 4.740 -0.000 0.000 0.289 25 N C -1.018 174.643 175.510 0.252 0.000 1.027 25 N CA -0.535 52.669 53.050 0.256 0.000 0.864 25 N CB 2.298 40.867 38.487 0.137 0.000 1.370 25 N HN 0.753 nan 8.380 nan 0.000 0.481 26 W N 3.522 124.855 121.300 0.054 0.000 2.150 26 W HA 0.049 4.709 4.660 -0.000 0.000 0.341 26 W C 1.207 177.675 176.519 -0.085 0.000 1.276 26 W CA -0.200 57.115 57.345 -0.051 0.000 1.238 26 W CB 0.990 30.384 29.460 -0.111 0.000 1.128 26 W HN 0.612 nan 8.180 nan 0.000 0.581 27 K N 3.058 122.722 120.400 -1.226 0.000 2.365 27 K HA -0.052 4.268 4.320 -0.000 0.000 0.197 27 K C 0.309 176.602 176.600 -0.511 0.000 1.042 27 K CA 0.384 56.178 56.287 -0.823 0.000 0.987 27 K CB -0.262 31.717 32.500 -0.868 0.000 0.779 27 K HN 0.435 nan 8.250 nan 0.000 0.484 28 Y N 0.923 120.739 120.300 -0.808 0.000 2.385 28 Y HA 0.124 4.674 4.550 -0.000 0.000 0.346 28 Y C 1.203 177.021 175.900 -0.135 0.000 1.270 28 Y CA -0.386 57.517 58.100 -0.329 0.000 1.472 28 Y CB 0.546 38.936 38.460 -0.116 0.000 1.354 28 Y HN 0.269 nan 8.280 nan 0.000 0.611 29 A N 2.289 125.159 122.820 0.085 0.000 2.783 29 A HA -0.330 3.990 4.320 -0.000 0.000 0.292 29 A C 0.551 178.155 177.584 0.033 0.000 1.495 29 A CA 0.879 52.951 52.037 0.059 0.000 0.787 29 A CB -2.113 16.955 19.000 0.113 0.000 1.017 29 A HN 0.981 nan 8.150 nan 0.000 0.516 30 N N -3.444 115.254 118.700 -0.004 0.000 2.829 30 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 30 N C 1.583 177.079 175.510 -0.024 0.000 1.090 30 N CA 2.250 55.290 53.050 -0.017 0.000 0.781 30 N CB -1.498 36.986 38.487 -0.005 0.000 1.124 30 N HN 2.608 nan 8.380 nan 0.000 0.559 31 G N -0.781 107.997 108.800 -0.037 0.000 2.650 31 G HA2 0.246 4.206 3.960 -0.000 0.000 0.264 31 G HA3 0.246 4.206 3.960 -0.000 0.000 0.264 31 G C 0.260 175.152 174.900 -0.013 0.000 1.263 31 G CA 0.801 45.874 45.100 -0.044 0.000 0.960 31 G HN 1.535 nan 8.290 nan 0.000 0.548 32 G N -2.713 106.074 108.800 -0.022 0.000 2.359 32 G HA2 0.664 4.624 3.960 -0.000 0.000 0.314 32 G HA3 0.664 4.624 3.960 -0.000 0.000 0.314 32 G C -0.435 174.425 174.900 -0.066 0.000 1.364 32 G CA 0.766 45.834 45.100 -0.053 0.000 0.978 32 G HN 2.732 nan 8.290 nan 0.000 0.615 33 T N -2.727 111.749 114.554 -0.129 0.000 2.896 33 T HA 0.714 5.064 4.350 -0.000 0.000 0.297 33 T C -1.406 173.175 174.700 -0.199 0.000 1.108 33 T CA -0.705 61.349 62.100 -0.077 0.000 1.004 33 T CB 2.130 70.991 68.868 -0.013 0.000 1.159 33 T HN 0.788 nan 8.240 nan 0.000 0.499 34 W N 0.880 122.204 121.300 0.040 0.000 2.529 34 W HA 0.600 5.260 4.660 -0.000 0.000 0.321 34 W C -0.405 176.138 176.519 0.040 0.000 1.047 34 W CA -0.316 57.057 57.345 0.047 0.000 1.216 34 W CB 1.581 31.076 29.460 0.059 0.000 1.357 34 W HN 0.620 nan 8.180 nan 0.000 0.489 35 D N 2.036 122.613 120.400 0.294 0.000 2.575 35 D HA 0.196 4.836 4.640 -0.000 0.000 0.236 35 D C -1.019 175.364 176.300 0.140 0.000 1.075 35 D CA -0.726 53.373 54.000 0.165 0.000 0.860 35 D CB 2.288 43.137 40.800 0.081 0.000 1.475 35 D HN 0.355 nan 8.370 nan 0.000 0.474 36 E N 0.649 120.874 120.200 0.042 0.000 2.167 36 E HA 0.416 4.766 4.350 -0.000 0.000 0.284 36 E C -0.877 175.692 176.600 -0.053 0.000 1.016 36 E CA -0.545 55.811 56.400 -0.072 0.000 0.817 36 E CB 1.803 31.425 29.700 -0.129 0.000 1.080 36 E HN 0.030 nan 8.360 nan 0.000 0.397 37 V N 4.796 124.671 119.914 -0.065 0.000 2.447 37 V HA 0.255 4.375 4.120 -0.000 0.000 0.292 37 V C 0.085 176.148 176.094 -0.053 0.000 1.021 37 V CA -0.815 61.462 62.300 -0.039 0.000 0.850 37 V CB 1.185 33.001 31.823 -0.012 0.000 1.005 37 V HN 0.803 nan 8.190 nan 0.000 0.426 38 R N 3.299 123.770 120.500 -0.048 0.000 3.416 38 R HA -0.226 4.113 4.340 -0.000 0.000 0.263 38 R C 1.211 177.473 176.300 -0.063 0.000 1.053 38 R CA 0.743 56.818 56.100 -0.043 0.000 0.705 38 R CB -1.566 28.720 30.300 -0.024 0.000 1.124 38 R HN 1.648 nan 8.270 nan 0.000 0.444 39 G N -0.891 107.848 108.800 -0.102 0.000 2.179 39 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 39 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 39 G C -0.057 174.727 174.900 -0.193 0.000 0.977 39 G CA 0.660 45.678 45.100 -0.136 0.000 0.641 39 G HN 0.516 nan 8.290 nan 0.000 0.533 40 E N -0.880 119.213 120.200 -0.178 0.000 2.221 40 E HA 0.584 4.934 4.350 -0.000 0.000 0.268 40 E C -1.007 175.476 176.600 -0.195 0.000 0.933 40 E CA -1.034 55.283 56.400 -0.138 0.000 0.809 40 E CB 1.183 30.863 29.700 -0.033 0.000 1.190 40 E HN 0.245 nan 8.360 nan 0.000 0.406 41 Y N 0.545 120.878 120.300 0.057 0.000 2.383 41 Y HA 0.263 4.813 4.550 -0.000 0.000 0.344 41 Y C -0.162 175.868 175.900 0.217 0.000 0.986 41 Y CA -0.659 57.533 58.100 0.152 0.000 1.175 41 Y CB 0.947 39.470 38.460 0.105 0.000 1.152 41 Y HN 0.139 nan 8.280 nan 0.000 0.511 42 V N 5.939 126.056 119.914 0.339 0.000 2.357 42 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 42 V C -0.596 175.472 176.094 -0.044 0.000 1.018 42 V CA -0.826 61.549 62.300 0.125 0.000 0.841 42 V CB 1.387 33.240 31.823 0.051 0.000 0.991 42 V HN 0.513 nan 8.190 nan 0.000 0.437 43 L N 5.672 126.654 121.223 -0.402 0.000 2.260 43 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 43 L C 0.226 176.869 176.870 -0.377 0.000 1.057 43 L CA 0.852 55.185 54.840 -0.845 0.000 0.811 43 L CB 1.325 42.623 42.059 -1.269 0.000 1.184 43 L HN 0.682 nan 8.230 nan 0.000 0.429 44 T N 6.863 121.244 114.554 -0.288 0.000 2.797 44 T HA 0.664 5.014 4.350 -0.000 0.000 0.279 44 T C -0.246 174.401 174.700 -0.089 0.000 0.991 44 T CA -0.310 61.718 62.100 -0.119 0.000 0.979 44 T CB 0.998 69.826 68.868 -0.067 0.000 0.943 44 T HN 0.581 nan 8.240 nan 0.000 0.444 45 M N 1.292 120.897 119.600 0.007 0.000 2.518 45 M HA 0.451 4.931 4.480 -0.000 0.000 0.300 45 M C 1.401 177.768 176.300 0.112 0.000 1.175 45 M CA -0.914 54.420 55.300 0.056 0.000 0.890 45 M CB 2.122 34.772 32.600 0.083 0.000 1.710 45 M HN 0.723 nan 8.290 nan 0.000 0.453 46 G N 0.830 109.681 108.800 0.086 0.000 2.484 46 G HA2 0.382 4.342 3.960 -0.000 0.000 0.218 46 G HA3 0.382 4.342 3.960 -0.000 0.000 0.218 46 G C 0.473 175.439 174.900 0.110 0.000 1.130 46 G CA 0.769 45.911 45.100 0.071 0.000 0.784 46 G HN 0.896 nan 8.290 nan 0.000 0.543 47 G N -1.290 107.635 108.800 0.208 0.000 2.427 47 G HA2 0.406 4.366 3.960 -0.000 0.000 0.306 47 G HA3 0.406 4.366 3.960 -0.000 0.000 0.306 47 G C -0.948 174.183 174.900 0.384 0.000 1.280 47 G CA 0.287 45.571 45.100 0.306 0.000 0.837 47 G HN 0.354 nan 8.290 nan 0.000 0.482 48 S N -1.105 114.791 115.700 0.327 0.000 2.576 48 S HA 0.505 4.975 4.470 -0.000 0.000 0.276 48 S C 1.292 175.929 174.600 0.061 0.000 1.339 48 S CA 1.495 59.747 58.200 0.087 0.000 1.039 48 S CB 0.609 63.675 63.200 -0.224 0.000 0.902 48 S HN 2.558 nan 8.310 nan 0.000 0.516 49 G N 1.677 110.555 108.800 0.130 0.000 2.175 49 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.182 49 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.182 49 G C 0.163 175.342 174.900 0.466 0.000 1.003 49 G CA 0.212 45.476 45.100 0.272 0.000 0.666 49 G HN 1.027 nan 8.290 nan 0.000 0.506 50 T N -0.765 114.036 114.554 0.412 0.000 2.669 50 T HA 0.888 5.237 4.350 -0.000 0.000 0.283 50 T C -0.221 174.750 174.700 0.451 0.000 1.019 50 T CA 1.142 63.528 62.100 0.478 0.000 1.039 50 T CB 1.750 70.802 68.868 0.308 0.000 1.374 50 T HN 1.677 nan 8.240 nan 0.000 0.523 51 S N -1.178 114.762 115.700 0.400 0.000 2.636 51 S HA 0.816 5.286 4.470 -0.000 0.000 0.268 51 S C -0.615 174.116 174.600 0.218 0.000 1.159 51 S CA -0.353 57.989 58.200 0.237 0.000 0.815 51 S CB 1.139 64.528 63.200 0.315 0.000 1.130 51 S HN 1.324 nan 8.310 nan 0.000 0.471 52 G N -0.183 108.725 108.800 0.179 0.000 2.690 52 G HA2 0.654 4.614 3.960 -0.000 0.000 0.293 52 G HA3 0.654 4.614 3.960 -0.000 0.000 0.293 52 G C -1.462 173.775 174.900 0.562 0.000 1.399 52 G CA -0.650 44.685 45.100 0.391 0.000 0.890 52 G HN 0.875 nan 8.290 nan 0.000 0.485 53 S N -0.624 115.411 115.700 0.557 0.000 2.536 53 S HA 0.739 5.209 4.470 -0.000 0.000 0.298 53 S C -0.668 173.958 174.600 0.044 0.000 1.083 53 S CA -0.543 57.840 58.200 0.304 0.000 0.995 53 S CB 1.546 64.855 63.200 0.180 0.000 1.058 53 S HN 0.516 nan 8.310 nan 0.000 0.488 54 L N 2.114 123.308 121.223 -0.049 0.000 2.362 54 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 54 L C -0.085 176.632 176.870 -0.254 0.000 0.998 54 L CA -0.661 53.977 54.840 -0.336 0.000 0.820 54 L CB 1.787 43.632 42.059 -0.356 0.000 1.270 54 L HN 0.478 nan 8.230 nan 0.000 0.415 55 R N 2.034 122.272 120.500 -0.438 0.000 2.514 55 R HA 0.678 5.018 4.340 -0.000 0.000 0.301 55 R C -1.675 174.204 176.300 -0.702 0.000 0.962 55 R CA -0.396 55.443 56.100 -0.436 0.000 0.882 55 R CB 1.201 31.324 30.300 -0.295 0.000 1.143 55 R HN 0.359 nan 8.270 nan 0.000 0.452 56 F N 2.741 122.243 119.950 -0.747 0.000 2.532 56 F HA 0.509 5.036 4.527 0.000 0.000 0.321 56 F C -0.519 175.097 175.800 -0.305 0.000 1.089 56 F CA -0.769 56.890 58.000 -0.567 0.000 0.926 56 F CB 2.318 40.869 39.000 -0.748 0.000 1.168 56 F HN 0.081 nan 8.300 nan 0.000 0.459 57 V N 1.552 121.480 119.914 0.023 0.000 2.588 57 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 57 V C -0.722 175.274 176.094 -0.163 0.000 1.042 57 V CA -0.823 61.461 62.300 -0.026 0.000 0.877 57 V CB 2.080 33.857 31.823 -0.077 0.000 0.996 57 V HN 0.719 nan 8.190 nan 0.000 0.425 58 S N 2.146 117.582 115.700 -0.439 0.000 2.488 58 S HA 0.225 4.695 4.470 -0.000 0.000 0.310 58 S C 1.296 175.746 174.600 -0.249 0.000 1.093 58 S CA 0.024 57.878 58.200 -0.577 0.000 1.129 58 S CB 0.827 63.251 63.200 -1.294 0.000 0.989 58 S HN 0.996 nan 8.310 nan 0.000 0.479 59 S N 3.358 118.988 115.700 -0.117 0.000 2.402 59 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 59 S C 1.168 175.743 174.600 -0.041 0.000 1.021 59 S CA 1.000 59.167 58.200 -0.056 0.000 0.974 59 S CB -0.452 62.736 63.200 -0.021 0.000 0.800 59 S HN 0.683 nan 8.310 nan 0.000 0.484 60 D N 2.212 122.590 120.400 -0.036 0.000 2.149 60 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 60 D C 1.905 178.192 176.300 -0.022 0.000 0.990 60 D CA 2.038 56.029 54.000 -0.016 0.000 0.839 60 D CB -0.367 40.436 40.800 0.006 0.000 0.948 60 D HN 0.771 nan 8.370 nan 0.000 0.460 61 T N -3.634 110.890 114.554 -0.051 0.000 3.091 61 T HA 0.153 4.503 4.350 -0.000 0.000 0.277 61 T C 0.172 174.866 174.700 -0.010 0.000 0.996 61 T CA 0.052 62.138 62.100 -0.023 0.000 0.897 61 T CB 0.520 69.380 68.868 -0.013 0.000 1.109 61 T HN -0.144 nan 8.240 nan 0.000 0.534 62 D N 1.400 121.784 120.400 -0.027 0.000 2.697 62 D HA -0.151 4.489 4.640 -0.000 0.000 0.238 62 D C -0.456 175.864 176.300 0.032 0.000 1.152 62 D CA 0.880 54.878 54.000 -0.003 0.000 0.666 62 D CB -1.194 39.614 40.800 0.012 0.000 1.037 62 D HN 0.780 nan 8.370 nan 0.000 0.423 63 E N -0.487 119.723 120.200 0.016 0.000 2.277 63 E HA 0.764 5.114 4.350 -0.000 0.000 0.266 63 E C -0.369 176.349 176.600 0.197 0.000 0.901 63 E CA -0.698 55.801 56.400 0.165 0.000 0.782 63 E CB 1.925 31.816 29.700 0.319 0.000 1.228 63 E HN 0.247 nan 8.360 nan 0.000 0.424 64 S N 0.686 116.584 115.700 0.329 0.000 2.595 64 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 64 S C -1.320 173.376 174.600 0.160 0.000 1.145 64 S CA -1.091 57.245 58.200 0.228 0.000 0.825 64 S CB 0.872 64.102 63.200 0.051 0.000 1.107 64 S HN 0.554 nan 8.310 nan 0.000 0.461 65 F N -1.390 118.493 119.950 -0.113 0.000 2.693 65 F HA 0.849 5.376 4.527 0.000 0.000 0.309 65 F C -2.023 173.705 175.800 -0.120 0.000 1.129 65 F CA -1.242 56.602 58.000 -0.262 0.000 0.948 65 F CB 0.987 39.539 39.000 -0.747 0.000 1.315 65 F HN 0.498 nan 8.300 nan 0.000 0.447 66 V N 2.188 122.145 119.914 0.072 0.000 2.448 66 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 66 V C -0.197 175.999 176.094 0.170 0.000 1.025 66 V CA -0.545 61.782 62.300 0.045 0.000 0.859 66 V CB 1.170 33.016 31.823 0.037 0.000 0.988 66 V HN 1.154 nan 8.190 nan 0.000 0.431 67 A N 3.588 126.508 122.820 0.166 0.000 2.288 67 A HA 0.816 5.136 4.320 -0.000 0.000 0.320 67 A C 0.018 177.495 177.584 -0.177 0.000 1.217 67 A CA -0.397 51.644 52.037 0.006 0.000 0.840 67 A CB 0.912 20.007 19.000 0.159 0.000 1.179 67 A HN 0.720 nan 8.150 nan 0.000 0.504 68 T N 2.304 116.566 114.554 -0.487 0.000 2.829 68 T HA 0.692 5.042 4.350 -0.000 0.000 0.280 68 T C -1.077 173.020 174.700 -1.005 0.000 0.999 68 T CA 0.069 61.864 62.100 -0.507 0.000 0.983 68 T CB 0.466 69.045 68.868 -0.483 0.000 0.968 68 T HN 0.364 nan 8.240 nan 0.000 0.446 69 F N 0.866 120.538 119.950 -0.464 0.000 2.556 69 F HA 0.803 5.330 4.527 -0.000 0.000 0.314 69 F C 0.671 176.028 175.800 -0.738 0.000 1.106 69 F CA -0.622 57.062 58.000 -0.528 0.000 0.911 69 F CB 2.437 41.349 39.000 -0.146 0.000 1.190 69 F HN 0.852 nan 8.300 nan 0.000 0.448 70 G N 0.478 108.754 108.800 -0.873 0.000 2.554 70 G HA2 0.608 4.568 3.960 -0.000 0.000 0.306 70 G HA3 0.608 4.568 3.960 -0.000 0.000 0.306 70 G C -2.392 172.298 174.900 -0.351 0.000 1.320 70 G CA -0.763 43.987 45.100 -0.584 0.000 0.800 70 G HN 0.477 nan 8.290 nan 0.000 0.481 71 V N 0.442 120.364 119.914 0.013 0.000 2.531 71 V HA 0.606 4.726 4.120 -0.000 0.000 0.301 71 V C -1.063 175.219 176.094 0.314 0.000 1.034 71 V CA -0.664 61.655 62.300 0.031 0.000 0.865 71 V CB 1.558 33.086 31.823 -0.491 0.000 0.995 71 V HN 0.962 nan 8.190 nan 0.000 0.424 72 H N 4.843 124.045 119.070 0.220 0.000 2.658 72 H HA 0.462 5.018 4.556 -0.000 0.000 0.337 72 H C 0.393 175.716 175.328 -0.009 0.000 1.009 72 H CA -0.386 55.711 56.048 0.081 0.000 1.231 72 H CB 0.824 30.552 29.762 -0.056 0.000 1.508 72 H HN 0.626 nan 8.280 nan 0.000 0.517 73 N N 4.777 123.134 118.700 -0.573 0.000 2.714 73 N HA -0.275 4.465 4.740 -0.000 0.000 0.252 73 N C -0.623 174.789 175.510 -0.164 0.000 1.014 73 N CA 1.593 54.354 53.050 -0.482 0.000 0.735 73 N CB -1.520 36.694 38.487 -0.456 0.000 0.924 73 N HN 0.918 nan 8.380 nan 0.000 0.540 74 Y N -3.997 116.306 120.300 0.006 0.000 4.798 74 Y HA -0.353 4.197 4.550 -0.000 0.000 0.237 74 Y C 0.521 176.449 175.900 0.047 0.000 1.017 74 Y CA 1.201 59.351 58.100 0.083 0.000 2.010 74 Y CB -1.464 37.056 38.460 0.099 0.000 1.582 74 Y HN 0.244 nan 8.280 nan 0.000 0.621 75 K N 1.539 122.004 120.400 0.108 0.000 2.345 75 K HA 0.416 4.736 4.320 -0.000 0.000 0.255 75 K C 0.005 176.626 176.600 0.036 0.000 0.934 75 K CA -1.207 55.121 56.287 0.069 0.000 0.801 75 K CB 1.287 33.834 32.500 0.079 0.000 1.137 75 K HN 0.056 nan 8.250 nan 0.000 0.424 76 R N 3.668 124.113 120.500 -0.092 0.000 2.679 76 R HA 0.159 4.499 4.340 -0.000 0.000 0.268 76 R C -0.726 175.551 176.300 -0.039 0.000 1.044 76 R CA 0.096 56.074 56.100 -0.204 0.000 1.105 76 R CB 0.329 30.272 30.300 -0.595 0.000 0.989 76 R HN 0.771 nan 8.270 nan 0.000 0.447 77 W N 1.671 122.901 121.300 -0.117 0.000 3.032 77 W HA 0.600 5.259 4.660 -0.000 0.000 0.341 77 W C -1.499 175.045 176.519 0.042 0.000 1.202 77 W CA -1.240 56.069 57.345 -0.061 0.000 1.132 77 W CB 0.668 30.067 29.460 -0.102 0.000 1.465 77 W HN 0.905 nan 8.180 nan 0.000 0.576 78 C N 0.646 120.047 119.300 0.169 0.000 3.285 78 C HA 0.781 5.241 4.460 -0.000 0.000 0.325 78 C C -1.465 173.438 174.990 -0.144 0.000 1.304 78 C CA -0.423 58.487 59.018 -0.180 0.000 1.319 78 C CB 1.587 29.297 27.740 -0.049 0.000 1.640 78 C HN 0.818 nan 8.230 nan 0.000 0.477 79 D N -0.328 119.855 120.400 -0.361 0.000 2.623 79 D HA 0.737 5.377 4.640 -0.000 0.000 0.241 79 D C -1.516 174.651 176.300 -0.222 0.000 1.241 79 D CA -0.345 53.413 54.000 -0.402 0.000 0.788 79 D CB 1.766 42.461 40.800 -0.176 0.000 1.413 79 D HN 0.775 nan 8.370 nan 0.000 0.429 80 I N 1.562 122.110 120.570 -0.037 0.000 2.498 80 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 80 I C -0.701 175.525 176.117 0.181 0.000 1.032 80 I CA -1.066 60.312 61.300 0.130 0.000 1.073 80 I CB 2.124 40.226 38.000 0.169 0.000 1.251 80 I HN 0.090 nan 8.210 nan 0.000 0.426 81 V N 4.568 124.567 119.914 0.142 0.000 2.448 81 V HA 0.567 4.687 4.120 -0.000 0.000 0.295 81 V C 0.015 176.170 176.094 0.102 0.000 1.025 81 V CA -0.296 62.075 62.300 0.118 0.000 0.859 81 V CB 1.717 33.590 31.823 0.083 0.000 0.988 81 V HN 0.860 nan 8.190 nan 0.000 0.431 82 T N 2.219 116.836 114.554 0.104 0.000 2.676 82 T HA 0.399 4.749 4.350 -0.000 0.000 0.269 82 T C 0.103 174.867 174.700 0.106 0.000 0.952 82 T CA -0.382 61.781 62.100 0.106 0.000 1.040 82 T CB 0.973 69.926 68.868 0.142 0.000 1.352 82 T HN 0.768 nan 8.240 nan 0.000 0.554 83 N N 0.983 119.758 118.700 0.126 0.000 2.727 83 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 83 N C -0.533 175.015 175.510 0.064 0.000 1.048 83 N CA 0.438 53.546 53.050 0.096 0.000 0.714 83 N CB -1.710 36.826 38.487 0.083 0.000 0.959 83 N HN 0.541 nan 8.380 nan 0.000 0.544 84 L N 0.459 121.718 121.223 0.060 0.000 2.416 84 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 84 L C 1.697 178.582 176.870 0.025 0.000 1.161 84 L CA -0.153 54.708 54.840 0.034 0.000 0.845 84 L CB 0.395 42.468 42.059 0.023 0.000 1.119 84 L HN 0.210 nan 8.230 nan 0.000 0.464 85 T N -1.215 113.346 114.554 0.013 0.000 2.788 85 T HA 0.098 4.448 4.350 -0.000 0.000 0.287 85 T C 0.889 175.591 174.700 0.002 0.000 1.007 85 T CA -0.500 61.605 62.100 0.008 0.000 1.005 85 T CB 0.512 69.382 68.868 0.003 0.000 1.012 85 T HN 0.602 nan 8.240 nan 0.000 0.530 86 N N 0.149 118.849 118.700 0.000 0.000 2.443 86 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 86 N C 1.264 176.769 175.510 -0.008 0.000 1.037 86 N CA 0.647 53.694 53.050 -0.005 0.000 0.896 86 N CB -0.067 38.417 38.487 -0.004 0.000 0.959 86 N HN 0.657 nan 8.380 nan 0.000 0.442 87 E N 0.404 120.600 120.200 -0.006 0.000 2.442 87 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 87 E C -0.024 176.571 176.600 -0.009 0.000 1.030 87 E CA 0.334 56.730 56.400 -0.007 0.000 0.869 87 E CB 0.272 29.969 29.700 -0.006 0.000 0.857 87 E HN 0.334 nan 8.360 nan 0.000 0.505 88 Q N 1.454 121.248 119.800 -0.010 0.000 3.006 88 Q HA 0.124 4.464 4.340 -0.000 0.000 0.260 88 Q C -0.333 175.657 176.000 -0.015 0.000 1.356 88 Q CA -0.242 55.554 55.803 -0.012 0.000 1.070 88 Q CB 0.240 28.972 28.738 -0.011 0.000 1.507 88 Q HN 0.186 nan 8.270 nan 0.000 0.568 89 T N -3.134 111.411 114.554 -0.015 0.000 2.754 89 T HA 0.364 4.714 4.350 -0.000 0.000 0.286 89 T C 1.366 176.059 174.700 -0.011 0.000 0.997 89 T CA -0.161 61.925 62.100 -0.024 0.000 0.982 89 T CB 1.276 70.132 68.868 -0.020 0.000 1.027 89 T HN 0.358 nan 8.240 nan 0.000 0.529 90 A N 0.424 123.229 122.820 -0.024 0.000 1.972 90 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 90 A C 2.238 179.856 177.584 0.057 0.000 1.169 90 A CA 1.482 53.523 52.037 0.008 0.000 0.635 90 A CB -1.118 17.861 19.000 -0.034 0.000 0.810 90 A HN 0.939 nan 8.150 nan 0.000 0.446 91 L N -0.263 120.988 121.223 0.047 0.000 2.043 91 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 91 L C 2.314 179.234 176.870 0.083 0.000 1.075 91 L CA 1.873 56.761 54.840 0.080 0.000 0.752 91 L CB -0.212 41.882 42.059 0.058 0.000 0.891 91 L HN 0.207 nan 8.230 nan 0.000 0.432 92 V N -0.018 119.923 119.914 0.045 0.000 2.283 92 V HA -0.260 3.860 4.120 -0.000 0.000 0.243 92 V C 2.454 178.552 176.094 0.006 0.000 1.039 92 V CA 1.580 63.894 62.300 0.024 0.000 1.016 92 V CB -0.428 31.397 31.823 0.002 0.000 0.650 92 V HN 0.346 nan 8.190 nan 0.000 0.449 93 I N 0.571 121.151 120.570 0.016 0.000 2.226 93 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 93 I C 2.326 178.494 176.117 0.085 0.000 1.100 93 I CA 1.766 63.069 61.300 0.005 0.000 1.374 93 I CB -1.704 36.328 38.000 0.053 0.000 1.057 93 I HN 0.484 nan 8.210 nan 0.000 0.413 94 N N 0.537 119.348 118.700 0.184 0.000 2.094 94 N HA -0.253 4.487 4.740 -0.000 0.000 0.191 94 N C 1.791 177.389 175.510 0.147 0.000 1.023 94 N CA 1.214 54.435 53.050 0.285 0.000 0.857 94 N CB 0.098 38.748 38.487 0.272 0.000 1.013 94 N HN 0.471 nan 8.380 nan 0.000 0.426 95 Q N -0.007 119.784 119.800 -0.014 0.000 2.230 95 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 95 Q C 1.319 177.141 176.000 -0.297 0.000 0.963 95 Q CA 0.773 56.403 55.803 -0.287 0.000 0.866 95 Q CB 0.106 28.826 28.738 -0.031 0.000 0.931 95 Q HN 0.508 nan 8.270 nan 0.000 0.452 96 E N 0.021 120.066 120.200 -0.259 0.000 2.268 96 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 96 E C 0.794 177.076 176.600 -0.530 0.000 0.995 96 E CA 0.642 56.820 56.400 -0.370 0.000 0.836 96 E CB 0.024 29.480 29.700 -0.408 0.000 0.763 96 E HN 0.487 nan 8.360 nan 0.000 0.491 97 Y N -0.975 119.065 120.300 -0.434 0.000 2.632 97 Y HA -0.091 4.459 4.550 -0.000 0.000 0.301 97 Y C 0.145 175.345 175.900 -1.166 0.000 1.172 97 Y CA 0.445 58.084 58.100 -0.768 0.000 1.328 97 Y CB 0.086 38.075 38.460 -0.786 0.000 1.016 97 Y HN 0.056 nan 8.280 nan 0.000 0.529 98 Y N -0.925 119.150 120.300 -0.375 0.000 2.473 98 Y HA 0.568 5.118 4.550 -0.000 0.000 0.345 98 Y C 0.908 176.711 175.900 -0.162 0.000 0.932 98 Y CA -0.373 57.553 58.100 -0.292 0.000 1.124 98 Y CB 1.183 39.341 38.460 -0.503 0.000 1.162 98 Y HN 0.037 nan 8.280 nan 0.000 0.629 99 G N -0.993 107.754 108.800 -0.088 0.000 3.617 99 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.217 99 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.217 99 G C -0.746 174.095 174.900 -0.098 0.000 0.967 99 G CA -0.454 44.617 45.100 -0.049 0.000 0.878 99 G HN 0.031 nan 8.290 nan 0.000 0.439 100 V N 3.179 122.992 119.914 -0.168 0.000 2.385 100 V HA 0.296 4.416 4.120 -0.000 0.000 0.269 100 V C -0.728 175.256 176.094 -0.183 0.000 1.043 100 V CA -0.885 61.312 62.300 -0.171 0.000 0.906 100 V CB 1.506 33.199 31.823 -0.216 0.000 0.995 100 V HN 0.046 nan 8.190 nan 0.000 0.467 101 P HA -0.205 nan 4.420 nan 0.000 0.216 101 P C 1.762 178.975 177.300 -0.145 0.000 1.157 101 P CA 1.378 64.403 63.100 -0.124 0.000 0.880 101 P CB 0.311 31.959 31.700 -0.087 0.000 0.791 102 I N -1.359 119.128 120.570 -0.139 0.000 2.286 102 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 102 I C 2.259 178.270 176.117 -0.176 0.000 1.115 102 I CA 1.436 62.656 61.300 -0.133 0.000 1.392 102 I CB 0.024 37.961 38.000 -0.105 0.000 1.065 102 I HN -0.172 nan 8.210 nan 0.000 0.418 103 R N 0.302 120.647 120.500 -0.259 0.000 2.075 103 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 103 R C 1.810 177.935 176.300 -0.291 0.000 1.114 103 R CA 1.289 57.174 56.100 -0.358 0.000 0.972 103 R CB -0.696 29.166 30.300 -0.731 0.000 0.869 103 R HN 0.385 nan 8.270 nan 0.000 0.437 104 D N 1.091 121.294 120.400 -0.328 0.000 2.116 104 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 104 D C 1.902 177.980 176.300 -0.369 0.000 0.998 104 D CA 1.383 55.158 54.000 -0.374 0.000 0.836 104 D CB -0.149 40.489 40.800 -0.270 0.000 0.951 104 D HN 0.089 nan 8.370 nan 0.000 0.449 105 Q N 0.612 120.259 119.800 -0.254 0.000 2.084 105 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 105 Q C 1.907 177.774 176.000 -0.221 0.000 0.978 105 Q CA 1.923 57.602 55.803 -0.206 0.000 0.844 105 Q CB -0.500 28.158 28.738 -0.132 0.000 0.898 105 Q HN 0.212 nan 8.270 nan 0.000 0.426 106 A N 0.661 123.355 122.820 -0.210 0.000 1.908 106 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 106 A C 2.168 179.562 177.584 -0.316 0.000 1.181 106 A CA 1.790 53.714 52.037 -0.188 0.000 0.627 106 A CB -0.718 18.224 19.000 -0.096 0.000 0.818 106 A HN 0.464 nan 8.150 nan 0.000 0.445 107 R N -0.090 120.008 120.500 -0.669 0.000 2.073 107 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 107 R C 1.903 177.689 176.300 -0.857 0.000 1.134 107 R CA 1.814 57.098 56.100 -1.360 0.000 0.952 107 R CB -0.352 28.718 30.300 -2.050 0.000 0.850 107 R HN 0.627 nan 8.270 nan 0.000 0.433 108 E N 0.114 119.923 120.200 -0.652 0.000 2.204 108 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 108 E C 1.526 178.028 176.600 -0.165 0.000 0.990 108 E CA 0.872 57.020 56.400 -0.420 0.000 0.821 108 E CB -0.010 29.507 29.700 -0.306 0.000 0.750 108 E HN 0.398 nan 8.360 nan 0.000 0.477 109 N N 0.946 119.558 118.700 -0.147 0.000 2.364 109 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 109 N C -0.202 175.319 175.510 0.018 0.000 1.022 109 N CA 0.606 53.631 53.050 -0.042 0.000 0.883 109 N CB 0.029 38.501 38.487 -0.026 0.000 0.965 109 N HN 0.164 nan 8.380 nan 0.000 0.438 110 Q N -0.243 119.580 119.800 0.039 0.000 2.439 110 Q HA -0.177 4.163 4.340 -0.000 0.000 0.325 110 Q C -0.869 175.190 176.000 0.099 0.000 1.372 110 Q CA 0.227 56.102 55.803 0.121 0.000 0.909 110 Q CB -1.819 26.982 28.738 0.106 0.000 1.167 110 Q HN 0.425 nan 8.270 nan 0.000 0.418 111 L N -0.070 121.231 121.223 0.130 0.000 2.397 111 L HA 0.129 4.469 4.340 -0.000 0.000 0.271 111 L C 1.906 178.859 176.870 0.139 0.000 1.148 111 L CA 0.546 55.466 54.840 0.133 0.000 0.825 111 L CB 0.641 42.805 42.059 0.175 0.000 1.117 111 L HN 0.392 nan 8.230 nan 0.000 0.456 112 T N -3.051 111.584 114.554 0.134 0.000 3.067 112 T HA 0.073 4.423 4.350 -0.000 0.000 0.257 112 T C 0.518 175.425 174.700 0.344 0.000 1.105 112 T CA 0.271 62.488 62.100 0.195 0.000 1.104 112 T CB 0.009 68.946 68.868 0.116 0.000 0.925 112 T HN 0.614 nan 8.240 nan 0.000 0.498 113 S N -0.319 115.531 115.700 0.250 0.000 2.537 113 S HA 0.662 5.132 4.470 -0.000 0.000 0.270 113 S C -1.709 173.031 174.600 0.234 0.000 1.142 113 S CA -1.075 57.251 58.200 0.210 0.000 0.870 113 S CB 1.965 65.240 63.200 0.125 0.000 1.112 113 S HN 0.384 nan 8.310 nan 0.000 0.466 114 Y N 1.833 122.159 120.300 0.044 0.000 2.519 114 Y HA 0.631 5.181 4.550 -0.000 0.000 0.336 114 Y C -1.674 174.219 175.900 -0.011 0.000 1.089 114 Y CA -0.510 57.602 58.100 0.019 0.000 1.025 114 Y CB 1.677 40.151 38.460 0.023 0.000 1.318 114 Y HN 1.138 nan 8.280 nan 0.000 0.452 115 N N 3.083 121.289 118.700 -0.823 0.000 2.329 115 N HA 0.725 5.464 4.740 -0.000 0.000 0.282 115 N C -2.460 172.591 175.510 -0.765 0.000 1.198 115 N CA -0.816 51.877 53.050 -0.595 0.000 0.790 115 N CB 2.721 41.022 38.487 -0.309 0.000 1.579 115 N HN 0.564 nan 8.380 nan 0.000 0.475 116 V N -0.326 119.386 119.914 -0.337 0.000 3.048 116 V HA 0.872 4.992 4.120 -0.000 0.000 0.303 116 V C -1.303 174.782 176.094 -0.015 0.000 1.214 116 V CA -0.531 61.683 62.300 -0.143 0.000 0.984 116 V CB 1.783 33.628 31.823 0.037 0.000 1.054 116 V HN 1.188 nan 8.190 nan 0.000 0.430 117 A N 3.976 126.785 122.820 -0.017 0.000 2.340 117 A HA 0.869 5.189 4.320 -0.000 0.000 0.331 117 A C -0.295 177.341 177.584 0.087 0.000 1.140 117 A CA -0.588 51.434 52.037 -0.025 0.000 0.801 117 A CB 1.112 20.058 19.000 -0.090 0.000 1.234 117 A HN 1.170 nan 8.150 nan 0.000 0.469 118 N N 0.708 119.495 118.700 0.146 0.000 2.364 118 N HA 0.425 5.165 4.740 -0.000 0.000 0.264 118 N C 0.884 176.451 175.510 0.095 0.000 1.263 118 N CA 0.056 53.216 53.050 0.184 0.000 0.959 118 N CB 0.496 39.172 38.487 0.314 0.000 1.204 118 N HN 0.575 nan 8.380 nan 0.000 0.550 119 A N -0.455 122.421 122.820 0.093 0.000 2.070 119 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 119 A C 1.593 179.207 177.584 0.050 0.000 1.159 119 A CA 1.074 53.147 52.037 0.059 0.000 0.656 119 A CB -0.616 18.418 19.000 0.056 0.000 0.800 119 A HN 0.723 nan 8.150 nan 0.000 0.453 120 K N -1.604 118.836 120.400 0.067 0.000 2.487 120 K HA 0.210 4.530 4.320 -0.000 0.000 0.192 120 K C 1.110 177.725 176.600 0.025 0.000 1.027 120 K CA 0.489 56.808 56.287 0.054 0.000 1.054 120 K CB 0.034 32.583 32.500 0.082 0.000 0.824 120 K HN 0.621 nan 8.250 nan 0.000 0.510 121 G N 1.862 110.665 108.800 0.006 0.000 2.195 121 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.224 121 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.224 121 G C -0.010 174.833 174.900 -0.094 0.000 0.990 121 G CA -0.314 44.765 45.100 -0.034 0.000 0.639 121 G HN 0.290 nan 8.290 nan 0.000 0.514 122 R N 0.808 121.234 120.500 -0.124 0.000 2.308 122 R HA 0.559 4.899 4.340 -0.000 0.000 0.305 122 R C 0.388 176.329 176.300 -0.598 0.000 1.053 122 R CA -0.568 55.343 56.100 -0.314 0.000 0.957 122 R CB 0.424 30.559 30.300 -0.276 0.000 1.022 122 R HN 0.319 nan 8.270 nan 0.000 0.461 123 R N 3.718 123.842 120.500 -0.627 0.000 2.486 123 R HA 0.328 4.668 4.340 -0.000 0.000 0.286 123 R C -1.233 174.502 176.300 -0.941 0.000 0.999 123 R CA -0.285 55.445 56.100 -0.617 0.000 0.993 123 R CB 0.731 30.831 30.300 -0.334 0.000 1.084 123 R HN 0.406 nan 8.270 nan 0.000 0.487 124 F N 1.411 121.172 119.950 -0.314 0.000 2.563 124 F HA 0.706 5.233 4.527 0.000 0.000 0.316 124 F C -0.057 175.541 175.800 -0.337 0.000 1.076 124 F CA -0.842 56.887 58.000 -0.453 0.000 0.921 124 F CB 2.425 40.984 39.000 -0.735 0.000 1.209 124 F HN 0.542 nan 8.300 nan 0.000 0.462 125 A N 2.691 125.437 122.820 -0.123 0.000 2.486 125 A HA 0.854 5.174 4.320 -0.000 0.000 0.300 125 A C -1.390 176.166 177.584 -0.045 0.000 1.048 125 A CA -0.586 51.397 52.037 -0.090 0.000 0.696 125 A CB 1.201 20.140 19.000 -0.103 0.000 1.278 125 A HN 0.726 nan 8.150 nan 0.000 0.405 126 I N 1.335 121.910 120.570 0.008 0.000 2.404 126 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 126 I C 0.014 176.155 176.117 0.040 0.000 0.992 126 I CA -0.140 61.175 61.300 0.025 0.000 1.149 126 I CB 1.808 39.799 38.000 -0.014 0.000 1.315 126 I HN 0.768 nan 8.210 nan 0.000 0.446 127 E N 6.690 126.899 120.200 0.016 0.000 2.279 127 E HA 0.261 4.611 4.350 -0.000 0.000 0.252 127 E C -1.641 174.986 176.600 0.044 0.000 0.894 127 E CA -0.685 55.746 56.400 0.053 0.000 0.785 127 E CB 1.075 30.791 29.700 0.027 0.000 1.237 127 E HN 0.431 nan 8.360 nan 0.000 0.418 128 Y N 2.516 122.878 120.300 0.104 0.000 2.496 128 Y HA -0.012 4.538 4.550 -0.000 0.000 0.334 128 Y C 1.927 177.871 175.900 0.074 0.000 1.080 128 Y CA 0.701 58.860 58.100 0.099 0.000 1.355 128 Y CB 1.255 39.773 38.460 0.097 0.000 1.193 128 Y HN 0.567 nan 8.280 nan 0.000 0.523 129 T N -1.466 113.205 114.554 0.194 0.000 3.044 129 T HA 0.134 4.484 4.350 -0.000 0.000 0.255 129 T C 0.237 175.017 174.700 0.134 0.000 1.073 129 T CA 0.147 62.326 62.100 0.131 0.000 1.125 129 T CB -0.029 68.894 68.868 0.091 0.000 0.908 129 T HN 0.208 nan 8.240 nan 0.000 0.480 130 V N 3.080 123.097 119.914 0.172 0.000 2.378 130 V HA 0.447 4.567 4.120 -0.000 0.000 0.288 130 V C 1.072 177.270 176.094 0.173 0.000 1.016 130 V CA -0.276 62.111 62.300 0.145 0.000 0.840 130 V CB 1.359 33.255 31.823 0.123 0.000 0.994 130 V HN 0.599 nan 8.190 nan 0.000 0.431 131 T N 0.342 114.960 114.554 0.107 0.000 3.023 131 T HA 0.375 4.725 4.350 -0.000 0.000 0.253 131 T C 0.308 175.015 174.700 0.012 0.000 1.038 131 T CA -0.027 62.093 62.100 0.033 0.000 0.962 131 T CB 0.301 69.187 68.868 0.029 0.000 1.018 131 T HN 0.601 nan 8.240 nan 0.000 0.521 132 E N 0.080 120.313 120.200 0.055 0.000 2.369 132 E HA 0.591 4.941 4.350 -0.000 0.000 0.270 132 E C 0.072 176.727 176.600 0.091 0.000 0.909 132 E CA -0.788 55.653 56.400 0.067 0.000 0.775 132 E CB 2.110 31.840 29.700 0.051 0.000 1.270 132 E HN 0.392 nan 8.360 nan 0.000 0.445 133 G N 1.791 110.656 108.800 0.109 0.000 2.627 133 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.214 133 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.214 133 G C 0.054 175.035 174.900 0.135 0.000 1.331 133 G CA 0.065 45.219 45.100 0.090 0.000 0.891 133 G HN 0.722 nan 8.290 nan 0.000 0.539 134 D N -0.371 120.056 120.400 0.045 0.000 2.305 134 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 134 D C 0.616 176.972 176.300 0.094 0.000 0.974 134 D CA 0.652 54.646 54.000 -0.011 0.000 0.871 134 D CB -0.053 40.680 40.800 -0.113 0.000 0.947 134 D HN 0.278 nan 8.370 nan 0.000 0.516 135 N N 0.977 119.734 118.700 0.095 0.000 2.851 135 N HA 0.266 5.006 4.740 -0.000 0.000 0.248 135 N C -0.555 175.026 175.510 0.119 0.000 1.221 135 N CA -0.290 52.817 53.050 0.095 0.000 0.847 135 N CB 1.500 40.020 38.487 0.056 0.000 1.150 135 N HN 0.155 nan 8.380 nan 0.000 0.507 136 L N 0.979 122.299 121.223 0.161 0.000 2.417 136 L HA 0.342 4.682 4.340 -0.000 0.000 0.268 136 L C 0.636 177.616 176.870 0.183 0.000 1.158 136 L CA -0.087 54.872 54.840 0.199 0.000 0.819 136 L CB 0.540 42.748 42.059 0.248 0.000 1.112 136 L HN -0.005 nan 8.230 nan 0.000 0.458 137 K N 2.161 122.688 120.400 0.212 0.000 2.422 137 K HA 0.846 5.166 4.320 -0.000 0.000 0.251 137 K C -1.197 175.463 176.600 0.099 0.000 0.933 137 K CA -0.623 55.739 56.287 0.125 0.000 0.798 137 K CB 2.459 35.020 32.500 0.101 0.000 1.238 137 K HN 0.647 nan 8.250 nan 0.000 0.428 138 A N 2.415 125.213 122.820 -0.038 0.000 2.515 138 A HA 0.550 4.870 4.320 -0.000 0.000 0.298 138 A C -1.123 176.452 177.584 -0.014 0.000 1.059 138 A CA -0.928 51.021 52.037 -0.146 0.000 0.698 138 A CB 0.968 19.661 19.000 -0.512 0.000 1.289 138 A HN 0.792 nan 8.150 nan 0.000 0.404 139 N N 0.383 119.108 118.700 0.042 0.000 2.455 139 N HA 0.467 5.207 4.740 -0.000 0.000 0.280 139 N C -0.999 174.583 175.510 0.120 0.000 1.055 139 N CA -0.485 52.657 53.050 0.154 0.000 0.961 139 N CB 1.724 40.291 38.487 0.133 0.000 1.121 139 N HN 0.479 nan 8.380 nan 0.000 0.476 140 L N 4.444 125.757 121.223 0.150 0.000 2.264 140 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 140 L C -1.226 175.679 176.870 0.060 0.000 1.039 140 L CA -0.345 54.548 54.840 0.087 0.000 0.829 140 L CB 0.312 42.419 42.059 0.080 0.000 1.211 140 L HN 0.496 nan 8.230 nan 0.000 0.427 141 I N 6.417 126.986 120.570 -0.002 0.000 2.330 141 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 141 I C -0.379 175.659 176.117 -0.132 0.000 1.001 141 I CA -0.360 60.927 61.300 -0.022 0.000 1.193 141 I CB 1.275 39.242 38.000 -0.056 0.000 1.345 141 I HN 0.468 nan 8.210 nan 0.000 0.461 142 I N 5.730 126.218 120.570 -0.137 0.000 2.312 142 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 142 I C 1.008 176.995 176.117 -0.217 0.000 1.008 142 I CA -0.173 60.987 61.300 -0.233 0.000 1.226 142 I CB 1.272 39.112 38.000 -0.267 0.000 1.371 142 I HN 0.643 nan 8.210 nan 0.000 0.468 143 G N 0.000 108.589 108.800 -0.352 0.000 5.446 143 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 143 G CA 0.000 44.942 45.100 -0.263 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925