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 3pra_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVEKGKMVKI SYDGYVDGKL FDTTNEELAK KEGIYNPAMI YGPVAIFAGE DATA SEQUENCE GQVLPGLDEA ILEMDVGEER EVVLPPEKAF GKRDPSKIKL IPLSEFTKRG DATA SEQUENCE IKPIKGLTIT IDGIPGKIVS INSGRVLVDF NHELAGKEVK YRIKIEEVVD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 V N 1.215 121.132 119.914 0.004 0.000 2.495 2 V HA 0.429 4.530 4.120 -0.032 0.000 0.298 2 V C -0.061 176.039 176.094 0.009 0.000 1.031 2 V CA -0.660 61.644 62.300 0.007 0.000 0.871 2 V CB 2.048 33.873 31.823 0.005 0.000 0.988 2 V HN 0.863 nan 8.190 nan 0.000 0.432 3 E N 3.872 124.080 120.200 0.014 0.000 2.301 3 E HA 0.267 4.597 4.350 -0.032 0.000 0.275 3 E C 0.020 176.635 176.600 0.025 0.000 1.030 3 E CA -0.669 55.741 56.400 0.016 0.000 0.852 3 E CB 0.936 30.646 29.700 0.016 0.000 1.060 3 E HN 0.598 nan 8.360 nan 0.000 0.401 4 K N 2.543 122.955 120.400 0.021 0.000 2.524 4 K HA -0.034 4.267 4.320 -0.032 0.000 0.279 4 K C 0.674 177.301 176.600 0.044 0.000 0.993 4 K CA 1.311 57.615 56.287 0.028 0.000 1.030 4 K CB 0.040 32.549 32.500 0.014 0.000 0.891 4 K HN 0.813 nan 8.250 nan 0.000 0.488 5 G N 2.643 111.489 108.800 0.077 0.000 2.253 5 G HA2 -0.291 3.650 3.960 -0.032 0.000 0.251 5 G HA3 -0.291 3.650 3.960 -0.032 0.000 0.251 5 G C -0.028 174.992 174.900 0.201 0.000 0.998 5 G CA 0.455 45.621 45.100 0.111 0.000 0.621 5 G HN 0.601 nan 8.290 nan 0.000 0.524 6 K N 0.891 121.371 120.400 0.132 0.000 2.484 6 K HA 0.421 4.722 4.320 -0.032 0.000 0.280 6 K C 0.796 177.466 176.600 0.118 0.000 1.013 6 K CA 0.093 56.449 56.287 0.114 0.000 1.029 6 K CB 0.302 32.835 32.500 0.055 0.000 0.902 6 K HN 0.347 nan 8.250 nan 0.000 0.481 7 M N 6.111 125.764 119.600 0.088 0.000 2.156 7 M HA 0.175 4.636 4.480 -0.032 0.000 0.345 7 M C -1.014 175.215 176.300 -0.119 0.000 1.398 7 M CA -0.616 54.611 55.300 -0.121 0.000 1.148 7 M CB 0.199 32.732 32.600 -0.112 0.000 1.663 7 M HN 0.370 nan 8.290 nan 0.000 0.464 8 V N 2.556 122.379 119.914 -0.151 0.000 2.769 8 V HA 0.634 4.735 4.120 -0.032 0.000 0.312 8 V C -0.876 175.156 176.094 -0.104 0.000 1.061 8 V CA -1.046 61.199 62.300 -0.091 0.000 0.931 8 V CB 1.844 33.638 31.823 -0.048 0.000 1.010 8 V HN 0.767 nan 8.190 nan 0.000 0.433 9 K N 4.440 124.801 120.400 -0.066 0.000 2.211 9 K HA 0.747 5.048 4.320 -0.032 0.000 0.275 9 K C -0.523 176.068 176.600 -0.015 0.000 1.024 9 K CA -0.377 55.881 56.287 -0.049 0.000 0.887 9 K CB 1.664 34.139 32.500 -0.042 0.000 1.084 9 K HN 0.887 nan 8.250 nan 0.000 0.463 10 I N -1.246 119.328 120.570 0.008 0.000 2.846 10 I HA 0.592 4.743 4.170 -0.032 0.000 0.307 10 I C -0.513 175.627 176.117 0.038 0.000 1.053 10 I CA -0.767 60.565 61.300 0.053 0.000 1.050 10 I CB 2.336 40.407 38.000 0.117 0.000 1.239 10 I HN 0.488 nan 8.210 nan 0.000 0.439 11 S N 2.757 118.485 115.700 0.047 0.000 2.542 11 S HA 0.861 5.311 4.470 -0.032 0.000 0.293 11 S C -1.084 173.556 174.600 0.068 0.000 1.089 11 S CA -0.611 57.560 58.200 -0.048 0.000 0.961 11 S CB 1.621 64.798 63.200 -0.039 0.000 1.062 11 S HN 0.969 nan 8.310 nan 0.000 0.483 12 Y N -1.725 118.614 120.300 0.065 0.000 2.592 12 Y HA 0.767 5.298 4.550 -0.031 0.000 0.334 12 Y C -2.130 173.808 175.900 0.064 0.000 1.136 12 Y CA -1.231 56.933 58.100 0.107 0.000 1.042 12 Y CB 0.867 39.430 38.460 0.171 0.000 1.325 12 Y HN 0.532 nan 8.280 nan 0.000 0.457 13 D N 1.156 121.720 120.400 0.274 0.000 2.696 13 D HA 0.486 5.106 4.640 -0.032 0.000 0.251 13 D C -0.676 175.423 176.300 -0.335 0.000 1.188 13 D CA -0.309 53.664 54.000 -0.045 0.000 0.876 13 D CB 2.223 43.014 40.800 -0.015 0.000 1.334 13 D HN 1.035 nan 8.370 nan 0.000 0.540 14 G N 1.325 109.618 108.800 -0.845 0.000 2.372 14 G HA2 0.530 4.470 3.960 -0.032 0.000 0.323 14 G HA3 0.530 4.470 3.960 -0.032 0.000 0.323 14 G C -1.234 172.828 174.900 -1.397 0.000 1.152 14 G CA -0.374 43.787 45.100 -1.565 0.000 0.906 14 G HN 0.252 nan 8.290 nan 0.000 0.460 15 Y N 0.802 120.796 120.300 -0.511 0.000 2.409 15 Y HA 0.570 5.101 4.550 -0.033 0.000 0.343 15 Y C -0.171 175.885 175.900 0.260 0.000 0.973 15 Y CA -0.944 57.118 58.100 -0.063 0.000 1.064 15 Y CB 2.771 41.200 38.460 -0.050 0.000 1.207 15 Y HN 0.441 nan 8.280 nan 0.000 0.452 16 V N 3.923 124.134 119.914 0.495 0.000 2.531 16 V HA 0.381 4.481 4.120 -0.032 0.000 0.301 16 V C -0.687 175.521 176.094 0.190 0.000 1.034 16 V CA -0.706 61.768 62.300 0.289 0.000 0.865 16 V CB 1.459 33.344 31.823 0.103 0.000 0.995 16 V HN 0.939 nan 8.190 nan 0.000 0.424 17 D N 4.853 125.332 120.400 0.132 0.000 2.751 17 D HA -0.204 4.416 4.640 -0.032 0.000 0.233 17 D C 1.152 177.511 176.300 0.100 0.000 1.149 17 D CA 1.610 55.665 54.000 0.091 0.000 0.682 17 D CB -1.132 39.705 40.800 0.062 0.000 1.068 17 D HN 1.671 nan 8.370 nan 0.000 0.429 18 G N -0.917 107.959 108.800 0.127 0.000 2.184 18 G HA2 -0.343 3.598 3.960 -0.032 0.000 0.264 18 G HA3 -0.343 3.598 3.960 -0.032 0.000 0.264 18 G C 0.234 175.255 174.900 0.201 0.000 0.975 18 G CA 0.686 45.851 45.100 0.109 0.000 0.642 18 G HN 0.367 nan 8.290 nan 0.000 0.536 19 K N -0.086 120.461 120.400 0.246 0.000 2.244 19 K HA 0.541 4.842 4.320 -0.032 0.000 0.260 19 K C -0.076 176.662 176.600 0.230 0.000 0.951 19 K CA -1.054 55.373 56.287 0.233 0.000 0.826 19 K CB 2.374 34.963 32.500 0.148 0.000 1.108 19 K HN 0.171 nan 8.250 nan 0.000 0.433 20 L N 4.195 125.467 121.223 0.082 0.000 2.462 20 L HA 0.039 4.360 4.340 -0.032 0.000 0.272 20 L C 0.454 177.263 176.870 -0.102 0.000 1.166 20 L CA 0.587 55.235 54.840 -0.320 0.000 0.880 20 L CB -0.069 41.769 42.059 -0.369 0.000 1.142 20 L HN 0.697 nan 8.230 nan 0.000 0.473 21 F N 0.734 120.580 119.950 -0.173 0.000 2.831 21 F HA 0.533 5.050 4.527 -0.018 0.000 0.334 21 F C -0.286 175.503 175.800 -0.018 0.000 1.071 21 F CA -0.675 57.284 58.000 -0.068 0.000 1.172 21 F CB 0.170 39.140 39.000 -0.050 0.000 1.054 21 F HN 0.401 nan 8.300 nan 0.000 0.572 22 D N 0.076 120.152 120.400 -0.540 0.000 2.837 22 D HA 0.506 5.127 4.640 -0.032 0.000 0.220 22 D C -1.345 174.859 176.300 -0.160 0.000 1.236 22 D CA 0.157 54.046 54.000 -0.186 0.000 0.838 22 D CB 2.495 43.272 40.800 -0.038 0.000 1.647 22 D HN 0.115 nan 8.370 nan 0.000 0.486 23 T N -0.126 114.434 114.554 0.009 0.000 2.893 23 T HA 0.382 4.712 4.350 -0.032 0.000 0.337 23 T C 0.341 174.998 174.700 -0.071 0.000 1.587 23 T CA 0.034 62.104 62.100 -0.051 0.000 1.066 23 T CB 1.022 69.858 68.868 -0.054 0.000 1.414 23 T HN 0.355 nan 8.240 nan 0.000 0.488 24 T N 0.124 114.529 114.554 -0.249 0.000 3.086 24 T HA 0.261 4.591 4.350 -0.032 0.000 0.250 24 T C 0.588 175.337 174.700 0.083 0.000 1.074 24 T CA -0.143 61.855 62.100 -0.170 0.000 0.988 24 T CB -0.123 68.496 68.868 -0.415 0.000 0.988 24 T HN 0.400 nan 8.240 nan 0.000 0.530 25 N N 2.288 121.019 118.700 0.052 0.000 2.469 25 N HA 0.139 4.860 4.740 -0.032 0.000 0.239 25 N C 0.841 176.304 175.510 -0.078 0.000 1.053 25 N CA -0.130 52.923 53.050 0.005 0.000 0.937 25 N CB 1.230 39.703 38.487 -0.024 0.000 1.163 25 N HN 0.515 nan 8.380 nan 0.000 0.509 26 E N 2.686 122.748 120.200 -0.230 0.000 2.049 26 E HA -0.280 4.051 4.350 -0.032 0.000 0.198 26 E C 1.101 177.481 176.600 -0.366 0.000 1.007 26 E CA 1.413 57.434 56.400 -0.632 0.000 0.809 26 E CB 0.084 29.460 29.700 -0.540 0.000 0.749 26 E HN 0.768 nan 8.360 nan 0.000 0.450 27 E N 0.447 120.513 120.200 -0.224 0.000 2.049 27 E HA -0.243 4.087 4.350 -0.032 0.000 0.198 27 E C 2.321 178.847 176.600 -0.123 0.000 1.007 27 E CA 1.409 57.709 56.400 -0.165 0.000 0.809 27 E CB -0.270 29.365 29.700 -0.109 0.000 0.749 27 E HN 0.360 nan 8.360 nan 0.000 0.450 28 L N 0.140 121.311 121.223 -0.087 0.000 2.079 28 L HA -0.200 4.121 4.340 -0.032 0.000 0.210 28 L C 2.512 179.357 176.870 -0.041 0.000 1.081 28 L CA 1.357 56.168 54.840 -0.048 0.000 0.752 28 L CB -0.503 41.539 42.059 -0.027 0.000 0.896 28 L HN 0.321 nan 8.230 nan 0.000 0.433 29 A N -0.154 122.635 122.820 -0.052 0.000 1.902 29 A HA -0.242 4.059 4.320 -0.032 0.000 0.217 29 A C 2.253 179.857 177.584 0.033 0.000 1.181 29 A CA 1.730 53.779 52.037 0.020 0.000 0.623 29 A CB -0.302 18.750 19.000 0.086 0.000 0.818 29 A HN 0.374 nan 8.150 nan 0.000 0.443 30 K N -0.207 120.162 120.400 -0.053 0.000 2.025 30 K HA -0.109 4.191 4.320 -0.032 0.000 0.207 30 K C 2.079 178.652 176.600 -0.044 0.000 1.049 30 K CA 1.601 57.840 56.287 -0.080 0.000 0.933 30 K CB -0.189 32.164 32.500 -0.245 0.000 0.714 30 K HN 0.388 nan 8.250 nan 0.000 0.438 31 K N 0.729 121.099 120.400 -0.050 0.000 2.113 31 K HA -0.141 4.160 4.320 -0.032 0.000 0.208 31 K C 1.516 178.117 176.600 0.001 0.000 1.047 31 K CA 1.147 57.419 56.287 -0.025 0.000 0.928 31 K CB 0.104 32.590 32.500 -0.024 0.000 0.716 31 K HN 0.085 nan 8.250 nan 0.000 0.446 32 E N -0.650 119.556 120.200 0.011 0.000 2.463 32 E HA 0.054 4.385 4.350 -0.032 0.000 0.193 32 E C 0.616 177.239 176.600 0.038 0.000 1.041 32 E CA 0.336 56.752 56.400 0.027 0.000 0.879 32 E CB 0.888 30.602 29.700 0.023 0.000 0.997 32 E HN 0.451 nan 8.360 nan 0.000 0.478 33 G N 2.444 111.270 108.800 0.043 0.000 2.176 33 G HA2 -0.277 3.664 3.960 -0.032 0.000 0.252 33 G HA3 -0.277 3.664 3.960 -0.032 0.000 0.252 33 G C 0.709 175.656 174.900 0.079 0.000 1.024 33 G CA 0.687 45.822 45.100 0.058 0.000 0.755 33 G HN 0.440 nan 8.290 nan 0.000 0.507 34 I N -3.699 116.930 120.570 0.099 0.000 3.966 34 I HA 0.509 4.660 4.170 -0.032 0.000 0.324 34 I C 0.570 176.783 176.117 0.161 0.000 1.517 34 I CA -1.282 60.083 61.300 0.109 0.000 1.117 34 I CB 0.200 38.253 38.000 0.089 0.000 1.190 34 I HN 0.086 nan 8.210 nan 0.000 0.466 35 Y N 3.194 123.529 120.300 0.059 0.000 2.620 35 Y HA 0.179 4.710 4.550 -0.031 0.000 0.330 35 Y C -0.063 175.919 175.900 0.138 0.000 1.186 35 Y CA 0.020 58.172 58.100 0.088 0.000 1.467 35 Y CB 0.326 38.776 38.460 -0.016 0.000 1.262 35 Y HN 0.430 nan 8.280 nan 0.000 0.550 36 N N 8.105 126.500 118.700 -0.507 0.000 2.491 36 N HA 0.297 5.018 4.740 -0.032 0.000 0.274 36 N C -2.242 172.868 175.510 -0.667 0.000 1.023 36 N CA -2.106 50.681 53.050 -0.438 0.000 0.902 36 N CB 1.616 40.006 38.487 -0.162 0.000 1.267 36 N HN 0.383 nan 8.380 nan 0.000 0.503 37 P HA -0.033 nan 4.420 nan 0.000 0.230 37 P C 0.662 177.906 177.300 -0.094 0.000 1.158 37 P CA 0.615 63.547 63.100 -0.280 0.000 0.769 37 P CB 0.267 31.950 31.700 -0.028 0.000 0.807 38 A N -1.009 121.741 122.820 -0.116 0.000 2.218 38 A HA 0.157 4.458 4.320 -0.032 0.000 0.209 38 A C 1.307 178.833 177.584 -0.097 0.000 1.168 38 A CA -0.095 51.899 52.037 -0.071 0.000 0.804 38 A CB -0.722 18.244 19.000 -0.057 0.000 0.834 38 A HN 0.215 nan 8.150 nan 0.000 0.482 39 M N 0.588 120.087 119.600 -0.169 0.000 2.274 39 M HA 0.479 4.939 4.480 -0.032 0.000 0.344 39 M C -1.202 174.924 176.300 -0.291 0.000 1.161 39 M CA -0.269 54.853 55.300 -0.297 0.000 1.126 39 M CB 0.642 32.915 32.600 -0.545 0.000 1.522 39 M HN 0.178 nan 8.290 nan 0.000 0.461 40 I N 4.949 125.355 120.570 -0.273 0.000 2.304 40 I HA 0.215 4.366 4.170 -0.032 0.000 0.291 40 I C -1.032 174.942 176.117 -0.238 0.000 1.018 40 I CA -0.470 60.740 61.300 -0.149 0.000 1.260 40 I CB 0.277 38.236 38.000 -0.068 0.000 1.390 40 I HN 0.642 nan 8.210 nan 0.000 0.475 41 Y N 3.994 124.295 120.300 0.002 0.000 2.496 41 Y HA 0.724 5.255 4.550 -0.032 0.000 0.325 41 Y C 1.136 177.016 175.900 -0.033 0.000 1.271 41 Y CA 0.076 58.167 58.100 -0.016 0.000 1.368 41 Y CB 1.069 39.543 38.460 0.025 0.000 1.415 41 Y HN 0.727 nan 8.280 nan 0.000 0.527 42 G N 0.212 109.094 108.800 0.137 0.000 2.756 42 G HA2 -0.144 3.797 3.960 -0.032 0.000 0.678 42 G HA3 -0.144 3.797 3.960 -0.032 0.000 0.678 42 G C -3.058 171.827 174.900 -0.026 0.000 1.349 42 G CA -1.574 43.549 45.100 0.038 0.000 0.847 42 G HN 0.438 nan 8.290 nan 0.000 0.548 43 P HA 0.347 nan 4.420 nan 0.000 0.266 43 P C -0.080 177.192 177.300 -0.045 0.000 1.186 43 P CA -0.138 62.934 63.100 -0.046 0.000 0.767 43 P CB 1.138 32.822 31.700 -0.026 0.000 0.820 44 V N 2.274 122.163 119.914 -0.041 0.000 2.604 44 V HA 0.719 4.820 4.120 -0.032 0.000 0.305 44 V C -0.643 175.428 176.094 -0.039 0.000 1.043 44 V CA -0.886 61.396 62.300 -0.030 0.000 0.888 44 V CB 1.698 33.520 31.823 -0.002 0.000 0.995 44 V HN 0.658 nan 8.190 nan 0.000 0.429 45 A N 7.180 129.953 122.820 -0.078 0.000 2.309 45 A HA 0.874 5.174 4.320 -0.032 0.000 0.298 45 A C -0.452 177.003 177.584 -0.215 0.000 1.165 45 A CA -0.288 51.652 52.037 -0.160 0.000 0.821 45 A CB 0.379 19.261 19.000 -0.196 0.000 1.102 45 A HN 1.412 nan 8.150 nan 0.000 0.500 46 I N -2.348 118.041 120.570 -0.301 0.000 3.191 46 I HA 0.774 4.925 4.170 -0.032 0.000 0.313 46 I C -1.388 174.443 176.117 -0.476 0.000 1.193 46 I CA -1.063 60.068 61.300 -0.281 0.000 0.968 46 I CB 1.910 39.859 38.000 -0.085 0.000 1.262 46 I HN 0.386 nan 8.210 nan 0.000 0.456 47 F N 2.294 122.239 119.950 -0.007 0.000 2.411 47 F HA 0.737 5.244 4.527 -0.033 0.000 0.352 47 F C 0.804 176.593 175.800 -0.018 0.000 1.123 47 F CA -0.729 57.265 58.000 -0.010 0.000 1.044 47 F CB 1.812 40.806 39.000 -0.010 0.000 1.135 47 F HN 0.684 nan 8.300 nan 0.000 0.461 48 A N 2.552 125.438 122.820 0.111 0.000 2.548 48 A HA 0.412 4.713 4.320 -0.032 0.000 0.247 48 A C 1.313 178.927 177.584 0.050 0.000 1.067 48 A CA 0.621 52.687 52.037 0.049 0.000 0.757 48 A CB -0.710 18.307 19.000 0.028 0.000 0.996 48 A HN 1.568 nan 8.150 nan 0.000 0.504 49 G N 1.822 110.633 108.800 0.017 0.000 2.168 49 G HA2 -0.257 3.684 3.960 -0.032 0.000 0.263 49 G HA3 -0.257 3.684 3.960 -0.032 0.000 0.263 49 G C 0.354 175.260 174.900 0.010 0.000 0.977 49 G CA 0.722 45.825 45.100 0.004 0.000 0.659 49 G HN 0.854 nan 8.290 nan 0.000 0.533 50 E N -0.065 120.157 120.200 0.036 0.000 2.444 50 E HA 0.381 4.712 4.350 -0.032 0.000 0.191 50 E C 1.685 178.295 176.600 0.016 0.000 1.041 50 E CA 0.186 56.606 56.400 0.033 0.000 0.883 50 E CB 0.051 29.793 29.700 0.070 0.000 1.024 50 E HN 1.362 nan 8.360 nan 0.000 0.470 51 G N 2.218 111.015 108.800 -0.005 0.000 2.160 51 G HA2 -0.343 3.598 3.960 -0.032 0.000 0.244 51 G HA3 -0.343 3.598 3.960 -0.032 0.000 0.244 51 G C 0.652 175.537 174.900 -0.026 0.000 1.022 51 G CA 0.305 45.387 45.100 -0.029 0.000 0.741 51 G HN 0.342 nan 8.290 nan 0.000 0.508 52 Q N -1.112 118.682 119.800 -0.009 0.000 2.424 52 Q HA 0.327 4.648 4.340 -0.032 0.000 0.204 52 Q C 1.408 177.380 176.000 -0.047 0.000 0.933 52 Q CA 1.162 56.965 55.803 -0.000 0.000 0.929 52 Q CB 0.635 29.402 28.738 0.048 0.000 1.037 52 Q HN 1.020 nan 8.270 nan 0.000 0.511 53 V N -3.365 116.489 119.914 -0.101 0.000 3.164 53 V HA 0.425 4.526 4.120 -0.032 0.000 0.313 53 V C -0.018 175.932 176.094 -0.239 0.000 1.188 53 V CA -1.378 60.805 62.300 -0.195 0.000 1.058 53 V CB 1.012 32.683 31.823 -0.253 0.000 1.110 53 V HN -0.012 nan 8.190 nan 0.000 0.453 54 L N 1.398 122.404 121.223 -0.361 0.000 2.543 54 L HA 0.130 4.451 4.340 -0.032 0.000 0.285 54 L C -1.334 175.370 176.870 -0.276 0.000 1.236 54 L CA -0.758 53.849 54.840 -0.388 0.000 0.871 54 L CB 0.187 41.918 42.059 -0.546 0.000 1.121 54 L HN 0.525 nan 8.230 nan 0.000 0.501 55 P HA -0.200 nan 4.420 nan 0.000 0.215 55 P C 1.421 178.638 177.300 -0.138 0.000 1.163 55 P CA 1.704 64.717 63.100 -0.145 0.000 0.894 55 P CB 0.105 31.735 31.700 -0.117 0.000 0.791 56 G N -1.137 107.574 108.800 -0.149 0.000 2.448 56 G HA2 -0.222 3.719 3.960 -0.032 0.000 0.219 56 G HA3 -0.222 3.719 3.960 -0.032 0.000 0.219 56 G C 1.385 176.193 174.900 -0.153 0.000 1.127 56 G CA 0.426 45.453 45.100 -0.121 0.000 0.766 56 G HN 0.158 nan 8.290 nan 0.000 0.552 57 L N 0.571 121.648 121.223 -0.243 0.000 2.095 57 L HA 0.105 4.426 4.340 -0.032 0.000 0.204 57 L C 2.299 179.064 176.870 -0.176 0.000 1.080 57 L CA 1.305 55.981 54.840 -0.275 0.000 0.759 57 L CB -0.497 41.287 42.059 -0.458 0.000 0.914 57 L HN 0.047 nan 8.230 nan 0.000 0.439 58 D N -0.351 119.956 120.400 -0.155 0.000 2.123 58 D HA -0.185 4.436 4.640 -0.032 0.000 0.196 58 D C 2.104 178.363 176.300 -0.068 0.000 0.992 58 D CA 1.114 55.056 54.000 -0.097 0.000 0.833 58 D CB 0.185 40.934 40.800 -0.084 0.000 0.954 58 D HN 0.414 nan 8.370 nan 0.000 0.455 59 E N 0.410 120.568 120.200 -0.069 0.000 2.031 59 E HA -0.154 4.177 4.350 -0.032 0.000 0.193 59 E C 2.151 178.729 176.600 -0.038 0.000 0.994 59 E CA 1.036 57.408 56.400 -0.047 0.000 0.800 59 E CB -0.125 29.549 29.700 -0.043 0.000 0.752 59 E HN 0.200 nan 8.360 nan 0.000 0.447 60 A N 1.452 124.245 122.820 -0.046 0.000 1.892 60 A HA -0.226 4.074 4.320 -0.032 0.000 0.218 60 A C 2.231 179.801 177.584 -0.024 0.000 1.188 60 A CA 1.448 53.467 52.037 -0.030 0.000 0.631 60 A CB -0.770 18.211 19.000 -0.032 0.000 0.822 60 A HN 0.165 nan 8.150 nan 0.000 0.447 61 I N -0.505 120.044 120.570 -0.036 0.000 2.226 61 I HA -0.261 3.889 4.170 -0.032 0.000 0.245 61 I C 2.303 178.411 176.117 -0.015 0.000 1.100 61 I CA 1.146 62.431 61.300 -0.025 0.000 1.374 61 I CB -0.306 37.672 38.000 -0.035 0.000 1.057 61 I HN 0.293 nan 8.210 nan 0.000 0.413 62 L N 0.148 121.361 121.223 -0.017 0.000 2.131 62 L HA -0.200 4.121 4.340 -0.032 0.000 0.210 62 L C 2.103 178.969 176.870 -0.006 0.000 1.092 62 L CA 1.360 56.194 54.840 -0.009 0.000 0.759 62 L CB -0.486 41.567 42.059 -0.011 0.000 0.903 62 L HN 0.260 nan 8.230 nan 0.000 0.435 63 E N -0.757 119.438 120.200 -0.007 0.000 2.481 63 E HA 0.058 4.389 4.350 -0.032 0.000 0.195 63 E C 0.558 177.158 176.600 0.000 0.000 1.047 63 E CA 0.075 56.473 56.400 -0.003 0.000 0.867 63 E CB 0.262 29.960 29.700 -0.004 0.000 0.858 63 E HN 0.429 nan 8.360 nan 0.000 0.513 64 M N 0.205 119.805 119.600 0.000 0.000 2.706 64 M HA 0.233 4.694 4.480 -0.032 0.000 0.304 64 M C -0.167 176.136 176.300 0.004 0.000 1.217 64 M CA -0.552 54.750 55.300 0.004 0.000 0.922 64 M CB 1.401 34.005 32.600 0.006 0.000 1.637 64 M HN -0.210 nan 8.290 nan 0.000 0.492 65 D N 0.164 120.568 120.400 0.006 0.000 2.340 65 D HA 0.388 5.009 4.640 -0.032 0.000 0.243 65 D C -0.911 175.393 176.300 0.007 0.000 0.988 65 D CA -0.415 53.589 54.000 0.006 0.000 0.959 65 D CB 2.205 43.008 40.800 0.006 0.000 1.226 65 D HN 0.201 nan 8.370 nan 0.000 0.509 66 V N 0.871 120.788 119.914 0.005 0.000 2.814 66 V HA 0.206 4.306 4.120 -0.032 0.000 0.307 66 V C 1.683 177.781 176.094 0.007 0.000 1.089 66 V CA 1.468 63.770 62.300 0.005 0.000 1.212 66 V CB 0.534 32.359 31.823 0.003 0.000 0.912 66 V HN 1.003 nan 8.190 nan 0.000 0.497 67 G N 2.944 111.749 108.800 0.008 0.000 2.212 67 G HA2 -0.295 3.646 3.960 -0.032 0.000 0.266 67 G HA3 -0.295 3.646 3.960 -0.032 0.000 0.266 67 G C 0.259 175.166 174.900 0.013 0.000 0.978 67 G CA 0.510 45.616 45.100 0.009 0.000 0.632 67 G HN 0.854 nan 8.290 nan 0.000 0.537 68 E N 0.767 120.975 120.200 0.014 0.000 2.313 68 E HA 0.507 4.838 4.350 -0.032 0.000 0.276 68 E C -0.186 176.429 176.600 0.025 0.000 1.031 68 E CA -0.460 55.950 56.400 0.017 0.000 0.857 68 E CB 0.499 30.208 29.700 0.015 0.000 1.040 68 E HN 0.392 nan 8.360 nan 0.000 0.408 69 E N 4.312 124.529 120.200 0.028 0.000 2.210 69 E HA 0.336 4.666 4.350 -0.032 0.000 0.266 69 E C -1.099 175.526 176.600 0.041 0.000 0.883 69 E CA -0.775 55.649 56.400 0.039 0.000 0.761 69 E CB 1.095 30.818 29.700 0.039 0.000 1.156 69 E HN 0.608 nan 8.360 nan 0.000 0.412 70 R N 2.230 122.761 120.500 0.053 0.000 2.799 70 R HA 0.492 4.813 4.340 -0.032 0.000 0.270 70 R C -1.084 175.261 176.300 0.075 0.000 1.010 70 R CA -0.932 55.200 56.100 0.052 0.000 0.916 70 R CB 1.575 31.899 30.300 0.040 0.000 1.228 70 R HN 0.325 nan 8.270 nan 0.000 0.469 71 E N 1.294 121.534 120.200 0.067 0.000 2.171 71 E HA 0.424 4.754 4.350 -0.032 0.000 0.271 71 E C -0.888 175.760 176.600 0.079 0.000 0.916 71 E CA -1.129 55.321 56.400 0.083 0.000 0.774 71 E CB 2.470 32.204 29.700 0.056 0.000 1.128 71 E HN 0.472 nan 8.360 nan 0.000 0.403 72 V N -0.348 119.633 119.914 0.113 0.000 2.841 72 V HA 0.549 4.650 4.120 -0.032 0.000 0.310 72 V C -0.499 175.675 176.094 0.134 0.000 1.090 72 V CA -1.001 61.360 62.300 0.101 0.000 0.930 72 V CB 1.698 33.570 31.823 0.082 0.000 1.014 72 V HN 0.334 nan 8.190 nan 0.000 0.425 73 V N 5.213 125.188 119.914 0.102 0.000 2.370 73 V HA 0.473 4.574 4.120 -0.032 0.000 0.279 73 V C -0.330 175.828 176.094 0.105 0.000 1.029 73 V CA -0.410 61.959 62.300 0.115 0.000 0.870 73 V CB 1.078 32.950 31.823 0.082 0.000 0.984 73 V HN 0.698 nan 8.190 nan 0.000 0.451 74 L N 8.793 130.099 121.223 0.138 0.000 2.282 74 L HA 0.577 4.898 4.340 -0.032 0.000 0.288 74 L C -1.957 174.967 176.870 0.090 0.000 1.033 74 L CA -2.351 52.548 54.840 0.098 0.000 0.807 74 L CB 1.383 43.501 42.059 0.098 0.000 1.209 74 L HN 0.401 nan 8.230 nan 0.000 0.423 75 P HA 0.168 nan 4.420 nan 0.000 0.270 75 P C -2.187 175.146 177.300 0.055 0.000 1.223 75 P CA -1.302 61.830 63.100 0.053 0.000 0.785 75 P CB 0.125 31.845 31.700 0.033 0.000 0.923 76 P HA -0.213 nan 4.420 nan 0.000 0.217 76 P C 1.434 178.756 177.300 0.037 0.000 1.151 76 P CA 1.730 64.870 63.100 0.068 0.000 0.849 76 P CB -0.259 31.479 31.700 0.063 0.000 0.787 77 E N -0.021 120.191 120.200 0.020 0.000 2.347 77 E HA -0.146 4.185 4.350 -0.032 0.000 0.196 77 E C 0.981 177.567 176.600 -0.024 0.000 1.008 77 E CA 1.055 57.456 56.400 0.001 0.000 0.852 77 E CB -0.502 29.200 29.700 0.003 0.000 0.783 77 E HN 0.256 nan 8.360 nan 0.000 0.505 78 K N 0.181 120.564 120.400 -0.029 0.000 2.399 78 K HA 0.378 4.679 4.320 -0.032 0.000 0.204 78 K C 0.646 177.176 176.600 -0.116 0.000 1.023 78 K CA 0.406 56.654 56.287 -0.064 0.000 1.127 78 K CB 1.400 33.873 32.500 -0.045 0.000 0.856 78 K HN 0.173 nan 8.250 nan 0.000 0.514 79 A N 0.057 122.808 122.820 -0.115 0.000 2.522 79 A HA 0.414 4.715 4.320 -0.032 0.000 0.204 79 A C 0.501 177.838 177.584 -0.413 0.000 1.826 79 A CA -0.200 51.696 52.037 -0.235 0.000 1.652 79 A CB -0.405 18.596 19.000 0.001 0.000 1.452 79 A HN 0.075 nan 8.150 nan 0.000 0.477 80 F N 0.976 120.869 119.950 -0.095 0.000 2.727 80 F HA 0.464 4.974 4.527 -0.029 0.000 0.302 80 F C 1.312 177.044 175.800 -0.114 0.000 1.097 80 F CA 0.835 58.713 58.000 -0.205 0.000 1.330 80 F CB 0.245 39.002 39.000 -0.405 0.000 1.084 80 F HN 0.796 nan 8.300 nan 0.000 0.578 81 G N 0.942 109.778 108.800 0.060 0.000 2.663 81 G HA2 -0.159 3.782 3.960 -0.032 0.000 0.686 81 G HA3 -0.159 3.782 3.960 -0.032 0.000 0.686 81 G C -0.669 174.272 174.900 0.068 0.000 1.246 81 G CA -1.239 43.890 45.100 0.048 0.000 0.795 81 G HN 0.107 nan 8.290 nan 0.000 0.627 82 K N -0.066 120.363 120.400 0.050 0.000 2.138 82 K HA 0.422 4.722 4.320 -0.032 0.000 0.251 82 K C 0.914 177.547 176.600 0.055 0.000 1.015 82 K CA -0.598 55.718 56.287 0.048 0.000 0.917 82 K CB 0.620 33.140 32.500 0.035 0.000 1.021 82 K HN 0.536 nan 8.250 nan 0.000 0.485 83 R N 1.408 121.937 120.500 0.049 0.000 2.522 83 R HA -0.048 4.272 4.340 -0.032 0.000 0.284 83 R C -0.632 175.695 176.300 0.045 0.000 1.032 83 R CA 0.476 56.605 56.100 0.048 0.000 1.049 83 R CB 0.181 30.502 30.300 0.036 0.000 0.956 83 R HN 0.450 nan 8.270 nan 0.000 0.422 84 D N 4.951 125.382 120.400 0.053 0.000 2.453 84 D HA 0.258 4.879 4.640 -0.032 0.000 0.238 84 D C -1.957 174.373 176.300 0.050 0.000 1.088 84 D CA -2.463 51.567 54.000 0.050 0.000 0.854 84 D CB 1.728 42.563 40.800 0.057 0.000 1.076 84 D HN 0.249 nan 8.370 nan 0.000 0.533 85 P HA -0.149 nan 4.420 nan 0.000 0.218 85 P C 1.210 178.538 177.300 0.046 0.000 1.146 85 P CA 1.033 64.156 63.100 0.037 0.000 0.813 85 P CB 0.205 31.922 31.700 0.028 0.000 0.778 86 S N -1.746 113.983 115.700 0.048 0.000 2.522 86 S HA 0.008 4.459 4.470 -0.032 0.000 0.227 86 S C 1.635 176.281 174.600 0.076 0.000 0.986 86 S CA 0.700 58.931 58.200 0.052 0.000 0.929 86 S CB -0.476 62.747 63.200 0.038 0.000 0.769 86 S HN -0.021 nan 8.310 nan 0.000 0.529 87 K N 0.929 121.387 120.400 0.096 0.000 2.444 87 K HA 0.417 4.717 4.320 -0.032 0.000 0.193 87 K C -0.190 176.537 176.600 0.211 0.000 1.024 87 K CA 0.050 56.431 56.287 0.158 0.000 1.077 87 K CB -0.043 32.548 32.500 0.152 0.000 0.833 87 K HN 0.518 nan 8.250 nan 0.000 0.517 88 I N 2.478 123.126 120.570 0.129 0.000 2.287 88 I HA 0.119 4.270 4.170 -0.032 0.000 0.290 88 I C -0.259 175.926 176.117 0.114 0.000 1.069 88 I CA -0.502 60.853 61.300 0.091 0.000 1.237 88 I CB 0.554 38.577 38.000 0.037 0.000 1.418 88 I HN -0.192 nan 8.210 nan 0.000 0.481 89 K N 7.037 127.542 120.400 0.175 0.000 2.207 89 K HA 0.556 4.857 4.320 -0.032 0.000 0.255 89 K C -0.676 176.009 176.600 0.142 0.000 0.941 89 K CA -0.808 55.594 56.287 0.192 0.000 0.825 89 K CB 2.699 35.391 32.500 0.320 0.000 1.119 89 K HN 0.488 nan 8.250 nan 0.000 0.430 90 L N 4.123 125.410 121.223 0.107 0.000 2.302 90 L HA 0.247 4.568 4.340 -0.032 0.000 0.285 90 L C -0.253 176.685 176.870 0.113 0.000 1.090 90 L CA -0.517 54.372 54.840 0.082 0.000 0.866 90 L CB 0.233 42.322 42.059 0.050 0.000 1.244 90 L HN 0.286 nan 8.230 nan 0.000 0.435 91 I N 4.966 125.632 120.570 0.159 0.000 2.353 91 I HA 0.348 4.499 4.170 -0.032 0.000 0.293 91 I C -2.064 174.171 176.117 0.196 0.000 0.992 91 I CA -2.822 58.611 61.300 0.221 0.000 1.268 91 I CB 1.105 39.330 38.000 0.375 0.000 1.387 91 I HN 0.214 nan 8.210 nan 0.000 0.478 92 P HA 0.030 nan 4.420 nan 0.000 0.268 92 P C 0.829 178.254 177.300 0.209 0.000 1.204 92 P CA -0.338 62.842 63.100 0.133 0.000 0.768 92 P CB 0.753 32.513 31.700 0.100 0.000 0.842 93 L N 3.911 125.199 121.223 0.108 0.000 2.265 93 L HA -0.164 4.157 4.340 -0.032 0.000 0.215 93 L C 2.009 178.986 176.870 0.179 0.000 1.117 93 L CA 2.010 56.908 54.840 0.096 0.000 0.782 93 L CB -1.443 40.601 42.059 -0.025 0.000 0.914 93 L HN 0.389 nan 8.230 nan 0.000 0.441 94 S N -1.563 114.217 115.700 0.133 0.000 2.399 94 S HA -0.148 4.303 4.470 -0.032 0.000 0.231 94 S C 1.669 176.342 174.600 0.121 0.000 1.022 94 S CA 1.001 59.263 58.200 0.105 0.000 0.983 94 S CB -0.484 62.757 63.200 0.068 0.000 0.803 94 S HN 0.535 nan 8.310 nan 0.000 0.480 95 E N 0.592 120.889 120.200 0.161 0.000 2.274 95 E HA 0.066 4.396 4.350 -0.032 0.000 0.194 95 E C 1.432 178.039 176.600 0.011 0.000 0.996 95 E CA 0.588 57.032 56.400 0.073 0.000 0.840 95 E CB -0.389 29.335 29.700 0.041 0.000 0.772 95 E HN 0.658 nan 8.360 nan 0.000 0.491 96 F N 1.243 121.204 119.950 0.019 0.000 2.179 96 F HA -0.053 4.446 4.527 -0.047 0.000 0.292 96 F C 2.571 178.377 175.800 0.010 0.000 1.089 96 F CA 1.115 59.124 58.000 0.015 0.000 1.295 96 F CB -0.843 38.164 39.000 0.012 0.000 1.041 96 F HN -0.084 nan 8.300 nan 0.000 0.487 97 T N 0.432 115.106 114.554 0.201 0.000 2.635 97 T HA -0.237 4.093 4.350 -0.032 0.000 0.267 97 T C 1.908 176.647 174.700 0.064 0.000 1.040 97 T CA 1.715 63.879 62.100 0.107 0.000 1.156 97 T CB -0.346 68.570 68.868 0.080 0.000 0.863 97 T HN 0.186 nan 8.240 nan 0.000 0.430 98 K N 0.451 120.881 120.400 0.049 0.000 2.209 98 K HA -0.011 4.290 4.320 -0.032 0.000 0.204 98 K C 2.413 179.017 176.600 0.006 0.000 1.048 98 K CA 0.937 57.237 56.287 0.022 0.000 0.940 98 K CB -0.093 32.416 32.500 0.014 0.000 0.729 98 K HN 0.174 nan 8.250 nan 0.000 0.451 99 R N -0.541 119.957 120.500 -0.004 0.000 2.276 99 R HA 0.020 4.341 4.340 -0.032 0.000 0.196 99 R C 0.784 177.086 176.300 0.003 0.000 0.961 99 R CA 0.577 56.663 56.100 -0.023 0.000 1.024 99 R CB 0.501 30.752 30.300 -0.082 0.000 0.940 99 R HN 0.362 nan 8.270 nan 0.000 0.480 100 G N 1.168 109.987 108.800 0.031 0.000 2.160 100 G HA2 -0.263 3.678 3.960 -0.032 0.000 0.244 100 G HA3 -0.263 3.678 3.960 -0.032 0.000 0.244 100 G C -0.004 174.931 174.900 0.058 0.000 1.022 100 G CA -0.041 45.084 45.100 0.040 0.000 0.741 100 G HN 0.218 nan 8.290 nan 0.000 0.508 101 I N -0.233 120.395 120.570 0.097 0.000 2.359 101 I HA 0.427 4.578 4.170 -0.032 0.000 0.294 101 I C 0.405 176.633 176.117 0.186 0.000 0.987 101 I CA -0.996 60.391 61.300 0.145 0.000 1.225 101 I CB 1.681 39.790 38.000 0.182 0.000 1.366 101 I HN -0.041 nan 8.210 nan 0.000 0.466 102 K N 8.355 128.826 120.400 0.118 0.000 2.267 102 K HA 0.345 4.646 4.320 -0.032 0.000 0.282 102 K C -2.345 174.289 176.600 0.056 0.000 1.078 102 K CA -1.744 54.583 56.287 0.067 0.000 0.903 102 K CB 0.637 33.156 32.500 0.032 0.000 1.111 102 K HN 0.203 nan 8.250 nan 0.000 0.475 103 P HA 0.113 nan 4.420 nan 0.000 0.271 103 P C -0.770 176.472 177.300 -0.097 0.000 1.226 103 P CA 0.102 63.122 63.100 -0.134 0.000 0.765 103 P CB 0.558 31.954 31.700 -0.507 0.000 0.835 104 I N 2.399 122.935 120.570 -0.058 0.000 2.465 104 I HA 0.282 4.433 4.170 -0.032 0.000 0.291 104 I C 0.794 176.877 176.117 -0.057 0.000 1.014 104 I CA -1.159 60.110 61.300 -0.051 0.000 1.093 104 I CB 2.189 40.174 38.000 -0.026 0.000 1.267 104 I HN 0.195 nan 8.210 nan 0.000 0.431 105 K N 4.705 125.068 120.400 -0.062 0.000 2.405 105 K HA 0.138 4.439 4.320 -0.032 0.000 0.276 105 K C 0.980 177.552 176.600 -0.048 0.000 1.099 105 K CA 1.305 57.556 56.287 -0.060 0.000 1.120 105 K CB -0.035 32.432 32.500 -0.054 0.000 0.877 105 K HN 0.996 nan 8.250 nan 0.000 0.472 106 G N 3.221 111.989 108.800 -0.052 0.000 2.232 106 G HA2 -0.250 3.691 3.960 -0.032 0.000 0.226 106 G HA3 -0.250 3.691 3.960 -0.032 0.000 0.226 106 G C -0.112 174.763 174.900 -0.042 0.000 0.996 106 G CA -0.019 45.053 45.100 -0.046 0.000 0.626 106 G HN 0.597 nan 8.290 nan 0.000 0.509 107 L N 2.673 123.875 121.223 -0.035 0.000 2.461 107 L HA 0.617 4.938 4.340 -0.032 0.000 0.272 107 L C 0.408 177.263 176.870 -0.025 0.000 1.197 107 L CA 0.704 55.531 54.840 -0.021 0.000 0.836 107 L CB 0.844 42.902 42.059 -0.003 0.000 1.105 107 L HN 0.132 nan 8.230 nan 0.000 0.477 108 T N 6.727 121.268 114.554 -0.022 0.000 2.753 108 T HA 0.514 4.845 4.350 -0.032 0.000 0.297 108 T C -0.063 174.637 174.700 0.000 0.000 0.981 108 T CA -0.212 61.871 62.100 -0.029 0.000 0.956 108 T CB 0.041 68.884 68.868 -0.042 0.000 0.936 108 T HN 0.544 nan 8.240 nan 0.000 0.463 109 I N 0.223 120.802 120.570 0.015 0.000 2.822 109 I HA 0.766 4.917 4.170 -0.032 0.000 0.312 109 I C -0.161 175.983 176.117 0.046 0.000 1.011 109 I CA -0.766 60.561 61.300 0.045 0.000 1.105 109 I CB 1.698 39.762 38.000 0.108 0.000 1.291 109 I HN 0.269 nan 8.210 nan 0.000 0.474 110 T N 4.976 119.550 114.554 0.034 0.000 2.797 110 T HA 0.630 4.960 4.350 -0.032 0.000 0.279 110 T C -0.242 174.470 174.700 0.021 0.000 0.991 110 T CA -0.214 61.913 62.100 0.045 0.000 0.979 110 T CB 1.110 69.989 68.868 0.019 0.000 0.943 110 T HN 0.410 nan 8.240 nan 0.000 0.444 111 I N 2.653 123.260 120.570 0.061 0.000 2.466 111 I HA 0.267 4.417 4.170 -0.032 0.000 0.279 111 I C -0.511 175.584 176.117 -0.038 0.000 1.033 111 I CA -0.656 60.638 61.300 -0.010 0.000 1.123 111 I CB 1.054 39.062 38.000 0.013 0.000 1.237 111 I HN 0.719 nan 8.210 nan 0.000 0.460 112 D N 4.292 124.665 120.400 -0.045 0.000 2.907 112 D HA -0.166 4.454 4.640 -0.032 0.000 0.226 112 D C 1.009 177.290 176.300 -0.032 0.000 1.141 112 D CA 1.311 55.284 54.000 -0.045 0.000 0.779 112 D CB -1.005 39.757 40.800 -0.064 0.000 1.095 112 D HN 1.084 nan 8.370 nan 0.000 0.430 113 G N -1.006 107.785 108.800 -0.015 0.000 2.175 113 G HA2 -0.307 3.633 3.960 -0.032 0.000 0.244 113 G HA3 -0.307 3.633 3.960 -0.032 0.000 0.244 113 G C 0.249 175.154 174.900 0.009 0.000 0.982 113 G CA 0.056 45.154 45.100 -0.003 0.000 0.641 113 G HN 0.541 nan 8.290 nan 0.000 0.527 114 I N 3.163 123.740 120.570 0.012 0.000 2.307 114 I HA 0.332 4.482 4.170 -0.032 0.000 0.289 114 I C -1.890 174.321 176.117 0.156 0.000 1.021 114 I CA -2.412 58.916 61.300 0.045 0.000 1.224 114 I CB 1.700 39.661 38.000 -0.066 0.000 1.376 114 I HN -0.104 nan 8.210 nan 0.000 0.470 115 P HA 0.283 nan 4.420 nan 0.000 0.275 115 P C -0.288 177.133 177.300 0.202 0.000 1.228 115 P CA -0.081 63.094 63.100 0.124 0.000 0.786 115 P CB 1.397 33.110 31.700 0.022 0.000 0.927 116 G N 1.025 109.838 108.800 0.022 0.000 2.706 116 G HA2 0.455 4.395 3.960 -0.032 0.000 0.297 116 G HA3 0.455 4.395 3.960 -0.032 0.000 0.297 116 G C -1.677 173.083 174.900 -0.234 0.000 1.403 116 G CA -0.668 44.246 45.100 -0.309 0.000 0.954 116 G HN 0.430 nan 8.290 nan 0.000 0.500 117 K N 1.776 122.031 120.400 -0.242 0.000 2.213 117 K HA 0.469 4.770 4.320 -0.032 0.000 0.270 117 K C 0.013 176.514 176.600 -0.165 0.000 1.002 117 K CA -0.688 55.505 56.287 -0.156 0.000 0.868 117 K CB 0.911 33.340 32.500 -0.118 0.000 1.093 117 K HN 0.395 nan 8.250 nan 0.000 0.454 118 I N 5.127 125.630 120.570 -0.112 0.000 2.581 118 I HA -0.092 4.059 4.170 -0.032 0.000 0.285 118 I C 1.100 177.159 176.117 -0.096 0.000 1.129 118 I CA -0.165 61.072 61.300 -0.104 0.000 1.397 118 I CB 0.962 38.911 38.000 -0.085 0.000 1.399 118 I HN 0.527 nan 8.210 nan 0.000 0.537 119 V N 4.372 124.228 119.914 -0.098 0.000 2.575 119 V HA 0.043 4.143 4.120 -0.032 0.000 0.242 119 V C 0.704 176.756 176.094 -0.070 0.000 1.045 119 V CA 1.087 63.341 62.300 -0.076 0.000 1.065 119 V CB 0.029 31.811 31.823 -0.069 0.000 0.717 119 V HN 0.902 nan 8.190 nan 0.000 0.467 120 S N -1.073 114.579 115.700 -0.080 0.000 2.587 120 S HA 0.688 5.139 4.470 -0.032 0.000 0.269 120 S C -1.317 173.221 174.600 -0.102 0.000 1.154 120 S CA -0.675 57.478 58.200 -0.078 0.000 0.824 120 S CB 2.051 65.218 63.200 -0.057 0.000 1.118 120 S HN 0.042 nan 8.310 nan 0.000 0.462 121 I N 1.925 122.434 120.570 -0.101 0.000 2.563 121 I HA 0.423 4.574 4.170 -0.032 0.000 0.276 121 I C -1.312 174.757 176.117 -0.081 0.000 1.074 121 I CA -0.302 60.926 61.300 -0.120 0.000 1.124 121 I CB 1.003 38.910 38.000 -0.155 0.000 1.225 121 I HN 0.555 nan 8.210 nan 0.000 0.482 122 N N 2.821 121.483 118.700 -0.064 0.000 2.284 122 N HA 0.484 5.204 4.740 -0.032 0.000 0.300 122 N C -0.143 175.347 175.510 -0.034 0.000 1.047 122 N CA -0.628 52.396 53.050 -0.043 0.000 0.821 122 N CB 1.945 40.412 38.487 -0.034 0.000 1.337 122 N HN 0.311 nan 8.380 nan 0.000 0.482 123 S N 0.999 116.682 115.700 -0.027 0.000 3.682 123 S HA -0.114 4.337 4.470 -0.032 0.000 0.354 123 S C 1.107 175.697 174.600 -0.016 0.000 1.034 123 S CA 0.996 59.185 58.200 -0.018 0.000 1.084 123 S CB -1.630 61.562 63.200 -0.012 0.000 0.903 123 S HN 1.270 nan 8.310 nan 0.000 0.470 124 G N 0.604 109.390 108.800 -0.024 0.000 2.148 124 G HA2 -0.336 3.604 3.960 -0.032 0.000 0.254 124 G HA3 -0.336 3.604 3.960 -0.032 0.000 0.254 124 G C -0.210 174.679 174.900 -0.018 0.000 0.981 124 G CA 0.549 45.637 45.100 -0.020 0.000 0.670 124 G HN 1.199 nan 8.290 nan 0.000 0.528 125 R N -1.231 119.251 120.500 -0.032 0.000 2.604 125 R HA 0.688 5.008 4.340 -0.032 0.000 0.281 125 R C -0.915 175.346 176.300 -0.066 0.000 1.020 125 R CA -1.046 55.039 56.100 -0.024 0.000 0.899 125 R CB 1.979 32.283 30.300 0.007 0.000 1.205 125 R HN 0.183 nan 8.270 nan 0.000 0.450 126 V N 3.739 123.595 119.914 -0.096 0.000 2.407 126 V HA 0.235 4.336 4.120 -0.032 0.000 0.278 126 V C -0.108 175.951 176.094 -0.059 0.000 1.037 126 V CA -0.879 61.320 62.300 -0.169 0.000 0.900 126 V CB 1.210 32.756 31.823 -0.463 0.000 0.983 126 V HN 0.616 nan 8.190 nan 0.000 0.459 127 L N 7.047 128.230 121.223 -0.068 0.000 2.281 127 L HA 0.529 4.850 4.340 -0.032 0.000 0.285 127 L C -0.313 176.510 176.870 -0.078 0.000 1.074 127 L CA 0.526 55.341 54.840 -0.041 0.000 0.817 127 L CB 1.172 43.207 42.059 -0.040 0.000 1.168 127 L HN 0.482 nan 8.230 nan 0.000 0.434 128 V N 4.137 123.995 119.914 -0.093 0.000 2.487 128 V HA 0.353 4.454 4.120 -0.032 0.000 0.298 128 V C -0.708 175.161 176.094 -0.374 0.000 1.028 128 V CA -0.828 61.298 62.300 -0.290 0.000 0.860 128 V CB 1.707 33.260 31.823 -0.449 0.000 0.991 128 V HN 0.664 nan 8.190 nan 0.000 0.427 129 D N 3.205 123.395 120.400 -0.350 0.000 2.347 129 D HA 0.332 4.953 4.640 -0.032 0.000 0.235 129 D C 0.027 176.156 176.300 -0.285 0.000 1.149 129 D CA -0.231 53.637 54.000 -0.219 0.000 0.850 129 D CB 0.828 41.560 40.800 -0.114 0.000 1.061 129 D HN 0.411 nan 8.370 nan 0.000 0.487 130 F N 1.868 121.826 119.950 0.014 0.000 2.645 130 F HA 0.195 4.725 4.527 0.005 0.000 0.300 130 F C 1.215 177.023 175.800 0.014 0.000 1.115 130 F CA -0.679 57.327 58.000 0.010 0.000 1.355 130 F CB 0.065 39.075 39.000 0.016 0.000 1.026 130 F HN 0.150 nan 8.300 nan 0.000 0.536 131 N N 0.513 119.294 118.700 0.135 0.000 2.479 131 N HA -0.080 4.640 4.740 -0.032 0.000 0.257 131 N C -0.085 175.479 175.510 0.091 0.000 1.232 131 N CA 0.058 53.177 53.050 0.115 0.000 0.920 131 N CB 0.242 38.774 38.487 0.076 0.000 1.105 131 N HN 0.267 nan 8.380 nan 0.000 0.444 132 H N 0.750 119.845 119.070 0.042 0.000 3.115 132 H HA -0.108 4.427 4.556 -0.036 0.000 0.324 132 H C 1.382 176.665 175.328 -0.075 0.000 1.007 132 H CA 0.868 56.912 56.048 -0.008 0.000 1.385 132 H CB 0.607 30.385 29.762 0.027 0.000 1.351 132 H HN 0.604 nan 8.280 nan 0.000 0.592 133 E N 3.435 123.398 120.200 -0.396 0.000 2.187 133 E HA -0.185 4.145 4.350 -0.032 0.000 0.199 133 E C 0.710 177.231 176.600 -0.131 0.000 1.004 133 E CA 1.377 57.624 56.400 -0.256 0.000 0.813 133 E CB 0.066 29.549 29.700 -0.362 0.000 0.736 133 E HN 0.714 nan 8.360 nan 0.000 0.468 134 L N 0.285 121.517 121.223 0.016 0.000 2.769 134 L HA 0.346 4.666 4.340 -0.032 0.000 0.240 134 L C 0.569 177.462 176.870 0.039 0.000 1.163 134 L CA -0.492 54.284 54.840 -0.107 0.000 0.962 134 L CB 0.440 42.184 42.059 -0.525 0.000 1.258 134 L HN -0.010 nan 8.230 nan 0.000 0.513 135 A N 0.299 123.189 122.820 0.116 0.000 2.498 135 A HA 0.410 4.711 4.320 -0.032 0.000 0.239 135 A C 1.512 179.137 177.584 0.069 0.000 1.068 135 A CA 0.850 52.955 52.037 0.114 0.000 0.766 135 A CB -0.064 19.008 19.000 0.119 0.000 1.003 135 A HN 0.625 nan 8.150 nan 0.000 0.497 136 G N 0.817 109.658 108.800 0.069 0.000 2.212 136 G HA2 -0.257 3.684 3.960 -0.032 0.000 0.266 136 G HA3 -0.257 3.684 3.960 -0.032 0.000 0.266 136 G C 0.313 175.244 174.900 0.050 0.000 0.978 136 G CA 1.086 46.217 45.100 0.050 0.000 0.632 136 G HN 0.895 nan 8.290 nan 0.000 0.537 137 K N 1.014 121.450 120.400 0.061 0.000 2.156 137 K HA 0.554 4.854 4.320 -0.032 0.000 0.271 137 K C 0.195 176.855 176.600 0.099 0.000 0.995 137 K CA -0.515 55.807 56.287 0.058 0.000 0.890 137 K CB 1.070 33.580 32.500 0.017 0.000 1.073 137 K HN 0.334 nan 8.250 nan 0.000 0.454 138 E N 2.746 123.002 120.200 0.094 0.000 2.283 138 E HA 0.324 4.655 4.350 -0.032 0.000 0.278 138 E C -0.976 175.720 176.600 0.159 0.000 1.027 138 E CA -0.769 55.700 56.400 0.116 0.000 0.843 138 E CB 0.875 30.627 29.700 0.086 0.000 1.062 138 E HN 0.378 nan 8.360 nan 0.000 0.401 139 V N 1.186 121.230 119.914 0.218 0.000 2.876 139 V HA 0.605 4.706 4.120 -0.032 0.000 0.312 139 V C -0.896 175.366 176.094 0.279 0.000 1.085 139 V CA -1.085 61.397 62.300 0.303 0.000 0.945 139 V CB 1.720 33.841 31.823 0.496 0.000 1.017 139 V HN 0.708 nan 8.190 nan 0.000 0.428 140 K N 2.526 123.067 120.400 0.234 0.000 2.244 140 K HA 0.625 4.926 4.320 -0.032 0.000 0.260 140 K C -2.030 174.643 176.600 0.122 0.000 0.951 140 K CA -0.598 55.809 56.287 0.199 0.000 0.826 140 K CB 1.609 34.193 32.500 0.139 0.000 1.108 140 K HN 0.808 nan 8.250 nan 0.000 0.433 141 Y N 1.585 121.980 120.300 0.158 0.000 2.446 141 Y HA 0.398 4.927 4.550 -0.035 0.000 0.345 141 Y C 0.001 175.983 175.900 0.137 0.000 0.984 141 Y CA -0.919 57.264 58.100 0.139 0.000 1.058 141 Y CB 1.749 40.242 38.460 0.055 0.000 1.220 141 Y HN 0.369 nan 8.280 nan 0.000 0.455 142 R N 4.066 124.752 120.500 0.311 0.000 2.255 142 R HA 0.517 4.838 4.340 -0.032 0.000 0.326 142 R C -1.599 174.858 176.300 0.261 0.000 0.986 142 R CA -0.513 55.728 56.100 0.234 0.000 0.847 142 R CB 0.761 31.186 30.300 0.209 0.000 1.111 142 R HN 0.894 nan 8.270 nan 0.000 0.452 143 I N 3.124 123.809 120.570 0.191 0.000 2.533 143 I HA 0.375 4.526 4.170 -0.032 0.000 0.290 143 I C -1.220 174.964 176.117 0.112 0.000 1.056 143 I CA -0.635 60.769 61.300 0.174 0.000 1.057 143 I CB 1.690 39.762 38.000 0.120 0.000 1.240 143 I HN 0.475 nan 8.210 nan 0.000 0.423 144 K N 7.947 128.411 120.400 0.107 0.000 2.324 144 K HA 0.555 4.855 4.320 -0.032 0.000 0.253 144 K C -1.242 175.390 176.600 0.053 0.000 0.932 144 K CA -0.714 55.612 56.287 0.066 0.000 0.799 144 K CB 1.521 34.053 32.500 0.053 0.000 1.154 144 K HN 0.609 nan 8.250 nan 0.000 0.425 145 I N 4.408 124.998 120.570 0.033 0.000 2.308 145 I HA 0.034 4.185 4.170 -0.032 0.000 0.293 145 I C 0.771 176.896 176.117 0.013 0.000 1.078 145 I CA -0.125 61.187 61.300 0.019 0.000 1.292 145 I CB 1.259 39.266 38.000 0.011 0.000 1.423 145 I HN 0.790 nan 8.210 nan 0.000 0.493 146 E N 5.353 125.558 120.200 0.009 0.000 2.051 146 E HA -0.049 4.282 4.350 -0.032 0.000 0.189 146 E C 0.058 176.657 176.600 -0.002 0.000 0.979 146 E CA 1.130 57.532 56.400 0.003 0.000 0.803 146 E CB 0.434 30.133 29.700 -0.002 0.000 0.761 146 E HN 0.766 nan 8.360 nan 0.000 0.451 147 E N -2.194 118.000 120.200 -0.008 0.000 2.416 147 E HA 0.316 4.647 4.350 -0.032 0.000 0.280 147 E C -1.359 175.230 176.600 -0.018 0.000 1.055 147 E CA -0.767 55.627 56.400 -0.011 0.000 0.825 147 E CB 1.260 30.953 29.700 -0.012 0.000 1.312 147 E HN -0.089 nan 8.360 nan 0.000 0.452 148 V N 1.392 121.298 119.914 -0.013 0.000 2.398 148 V HA 0.312 4.413 4.120 -0.032 0.000 0.286 148 V C -0.765 175.321 176.094 -0.014 0.000 1.026 148 V CA -0.538 61.753 62.300 -0.015 0.000 0.868 148 V CB 1.460 33.281 31.823 -0.004 0.000 0.982 148 V HN 0.558 nan 8.190 nan 0.000 0.443 149 V N 7.707 127.608 119.914 -0.021 0.000 2.338 149 V HA 0.502 4.603 4.120 -0.032 0.000 0.255 149 V C -0.168 175.932 176.094 0.009 0.000 1.082 149 V CA 0.168 62.461 62.300 -0.012 0.000 0.951 149 V CB -0.708 31.098 31.823 -0.028 0.000 1.102 149 V HN 1.128 nan 8.190 nan 0.000 0.489 150 D N 0.000 120.406 120.400 0.010 0.000 6.856 150 D HA 0.000 4.621 4.640 -0.032 0.000 0.175 150 D CA 0.000 54.009 54.000 0.015 0.000 0.868 150 D CB 0.000 40.815 40.800 0.025 0.000 0.688 150 D HN 0.000 nan 8.370 nan 0.000 0.683