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 1eu4_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSYNTTNRHN LESLYKHDSN LIEADSIKNS PDIVTSHMLK YSVKDKNLSV DATA SEQUENCE FFEKDWISQE FKDKEVDIYA LSAQEVCECP GKRYEAFGGI TLTNSEKKEI DATA SEQUENCE KVPVNVWDKS KQQPPMFITV NKPKVTAQEV DIKVRKLLIK KYDIYNNREQ DATA SEQUENCE KYSKGTVTLD LNSGKDIVFD LYYFGNGDFN SMLKIYSNNE RIDSTQFHVD DATA SEQUENCE VSIS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.620 175.510 0.183 0.000 1.280 1 N CA 0.000 53.128 53.050 0.131 0.000 0.885 1 N CB 0.000 38.575 38.487 0.146 0.000 1.341 2 S N -2.276 113.468 115.700 0.074 0.000 2.593 2 S HA 0.137 4.461 4.470 -0.243 0.000 0.217 2 S C 0.086 174.703 174.600 0.029 0.000 0.966 2 S CA -0.084 58.187 58.200 0.119 0.000 0.914 2 S CB -0.800 62.245 63.200 -0.259 0.000 0.776 2 S HN 0.521 nan 8.310 nan 0.000 0.523 3 Y N 1.908 122.290 120.300 0.137 0.000 2.493 3 Y HA 0.341 4.745 4.550 -0.242 0.000 0.275 3 Y C 1.034 176.971 175.900 0.061 0.000 1.183 3 Y CA -0.792 57.366 58.100 0.097 0.000 1.258 3 Y CB 0.048 38.538 38.460 0.051 0.000 1.108 3 Y HN 0.292 nan 8.280 nan 0.000 0.521 4 N N 1.490 120.270 118.700 0.132 0.000 2.427 4 N HA -0.073 4.521 4.740 -0.243 0.000 0.269 4 N C 1.297 176.782 175.510 -0.042 0.000 1.235 4 N CA 0.854 53.898 53.050 -0.009 0.000 0.934 4 N CB 1.095 39.489 38.487 -0.155 0.000 1.121 4 N HN 0.406 nan 8.380 nan 0.000 0.480 5 T N 0.939 115.502 114.554 0.016 0.000 2.720 5 T HA -0.163 4.041 4.350 -0.243 0.000 0.268 5 T C 1.690 176.393 174.700 0.005 0.000 1.037 5 T CA 1.811 63.932 62.100 0.035 0.000 1.144 5 T CB -0.484 68.402 68.868 0.031 0.000 0.864 5 T HN 0.440 nan 8.240 nan 0.000 0.444 6 T N 2.293 116.819 114.554 -0.046 0.000 2.622 6 T HA -0.111 4.093 4.350 -0.243 0.000 0.266 6 T C 2.026 176.683 174.700 -0.072 0.000 1.047 6 T CA 1.786 63.866 62.100 -0.034 0.000 1.159 6 T CB -0.738 68.097 68.868 -0.055 0.000 0.863 6 T HN 0.617 nan 8.240 nan 0.000 0.422 7 N N 0.540 119.065 118.700 -0.291 0.000 2.069 7 N HA -0.116 4.478 4.740 -0.243 0.000 0.191 7 N C 2.200 177.427 175.510 -0.471 0.000 1.031 7 N CA 0.943 53.647 53.050 -0.576 0.000 0.852 7 N CB -0.122 37.522 38.487 -1.404 0.000 1.018 7 N HN 0.309 nan 8.380 nan 0.000 0.423 8 R N -0.080 120.212 120.500 -0.347 0.000 2.105 8 R HA -0.163 4.031 4.340 -0.243 0.000 0.239 8 R C 2.151 178.444 176.300 -0.011 0.000 1.135 8 R CA 1.261 57.361 56.100 -0.001 0.000 0.967 8 R CB -0.351 30.073 30.300 0.207 0.000 0.861 8 R HN 0.412 nan 8.270 nan 0.000 0.442 9 H N 0.820 119.867 119.070 -0.038 0.000 2.357 9 H HA -0.007 4.404 4.556 -0.243 0.000 0.301 9 H C 1.685 177.029 175.328 0.027 0.000 1.082 9 H CA 1.680 57.739 56.048 0.017 0.000 1.342 9 H CB 0.060 29.842 29.762 0.034 0.000 1.389 9 H HN 0.118 nan 8.280 nan 0.000 0.511 10 N N 0.047 118.768 118.700 0.035 0.000 2.216 10 N HA -0.115 4.479 4.740 -0.243 0.000 0.183 10 N C 1.958 177.419 175.510 -0.081 0.000 1.017 10 N CA 0.849 53.962 53.050 0.105 0.000 0.861 10 N CB -0.335 38.322 38.487 0.283 0.000 0.986 10 N HN 0.294 nan 8.380 nan 0.000 0.428 11 L N 2.056 123.193 121.223 -0.143 0.000 2.046 11 L HA -0.106 4.088 4.340 -0.243 0.000 0.208 11 L C 2.275 178.956 176.870 -0.314 0.000 1.077 11 L CA 1.713 56.408 54.840 -0.241 0.000 0.747 11 L CB -0.665 41.226 42.059 -0.280 0.000 0.896 11 L HN 0.202 nan 8.230 nan 0.000 0.432 12 E N -1.538 118.415 120.200 -0.412 0.000 2.077 12 E HA -0.232 3.972 4.350 -0.243 0.000 0.193 12 E C 2.270 178.790 176.600 -0.132 0.000 0.989 12 E CA 1.264 57.541 56.400 -0.205 0.000 0.800 12 E CB -0.151 29.513 29.700 -0.061 0.000 0.746 12 E HN 0.499 nan 8.360 nan 0.000 0.452 13 S N 0.035 115.628 115.700 -0.179 0.000 2.370 13 S HA -0.163 4.161 4.470 -0.243 0.000 0.226 13 S C 1.918 176.505 174.600 -0.021 0.000 1.033 13 S CA 1.059 59.227 58.200 -0.053 0.000 1.011 13 S CB -0.333 62.886 63.200 0.031 0.000 0.852 13 S HN 0.333 nan 8.310 nan 0.000 0.457 14 L N 0.515 121.608 121.223 -0.217 0.000 2.012 14 L HA -0.036 4.158 4.340 -0.243 0.000 0.210 14 L C 1.714 178.399 176.870 -0.309 0.000 1.073 14 L CA 2.022 56.589 54.840 -0.456 0.000 0.748 14 L CB -0.978 40.535 42.059 -0.910 0.000 0.891 14 L HN 0.429 nan 8.230 nan 0.000 0.431 15 Y N -0.978 119.211 120.300 -0.185 0.000 2.523 15 Y HA 0.019 4.425 4.550 -0.240 0.000 0.279 15 Y C 2.456 178.301 175.900 -0.093 0.000 1.139 15 Y CA 0.824 58.864 58.100 -0.099 0.000 1.296 15 Y CB -0.181 38.253 38.460 -0.042 0.000 1.045 15 Y HN 0.222 nan 8.280 nan 0.000 0.538 16 K N -0.552 119.826 120.400 -0.037 0.000 2.044 16 K HA -0.033 4.141 4.320 -0.243 0.000 0.204 16 K C -0.049 176.417 176.600 -0.224 0.000 1.045 16 K CA 0.497 56.679 56.287 -0.176 0.000 0.951 16 K CB 0.024 32.312 32.500 -0.354 0.000 0.738 16 K HN 0.161 nan 8.250 nan 0.000 0.443 17 H N 2.022 121.102 119.070 0.017 0.000 2.742 17 H HA 0.019 4.430 4.556 -0.241 0.000 0.302 17 H C -0.002 175.316 175.328 -0.017 0.000 1.069 17 H CA -0.078 55.974 56.048 0.007 0.000 1.446 17 H CB 1.402 31.174 29.762 0.016 0.000 1.462 17 H HN 0.264 nan 8.280 nan 0.000 0.499 18 D N 2.047 122.497 120.400 0.083 0.000 2.378 18 D HA -0.094 4.400 4.640 -0.243 0.000 0.222 18 D C 1.446 177.737 176.300 -0.016 0.000 0.980 18 D CA 0.542 54.545 54.000 0.007 0.000 0.907 18 D CB 0.199 40.997 40.800 -0.004 0.000 0.899 18 D HN 0.410 nan 8.370 nan 0.000 0.527 19 S N 1.035 116.753 115.700 0.030 0.000 2.383 19 S HA -0.116 4.208 4.470 -0.243 0.000 0.229 19 S C 1.567 176.144 174.600 -0.039 0.000 1.030 19 S CA 0.708 58.903 58.200 -0.009 0.000 1.002 19 S CB -0.060 63.147 63.200 0.012 0.000 0.829 19 S HN 0.355 nan 8.310 nan 0.000 0.467 20 N N 0.882 119.582 118.700 0.000 0.000 2.467 20 N HA 0.095 4.689 4.740 -0.243 0.000 0.184 20 N C 0.067 175.517 175.510 -0.100 0.000 1.106 20 N CA 0.133 53.177 53.050 -0.011 0.000 0.892 20 N CB -0.144 38.368 38.487 0.042 0.000 0.969 20 N HN 0.296 nan 8.380 nan 0.000 0.454 21 L N 1.445 122.584 121.223 -0.140 0.000 2.292 21 L HA 0.408 4.602 4.340 -0.243 0.000 0.284 21 L C -0.480 176.231 176.870 -0.265 0.000 1.065 21 L CA -0.216 54.489 54.840 -0.226 0.000 0.806 21 L CB 0.766 42.674 42.059 -0.251 0.000 1.175 21 L HN -0.086 nan 8.230 nan 0.000 0.431 22 I N 5.034 125.420 120.570 -0.307 0.000 2.354 22 I HA 0.338 4.362 4.170 -0.243 0.000 0.286 22 I C -0.481 175.421 176.117 -0.358 0.000 1.007 22 I CA -0.364 60.763 61.300 -0.289 0.000 1.167 22 I CB 1.326 39.182 38.000 -0.240 0.000 1.320 22 I HN 0.659 nan 8.210 nan 0.000 0.458 23 E N 6.565 126.575 120.200 -0.316 0.000 2.185 23 E HA 0.752 4.956 4.350 -0.243 0.000 0.261 23 E C -1.512 175.002 176.600 -0.144 0.000 0.879 23 E CA -0.610 55.621 56.400 -0.282 0.000 0.756 23 E CB 1.662 31.173 29.700 -0.315 0.000 1.152 23 E HN 0.688 nan 8.360 nan 0.000 0.416 24 A N 4.639 127.395 122.820 -0.106 0.000 2.427 24 A HA 0.462 4.636 4.320 -0.243 0.000 0.298 24 A C -1.320 176.243 177.584 -0.036 0.000 1.036 24 A CA -0.913 51.084 52.037 -0.067 0.000 0.701 24 A CB 1.432 20.385 19.000 -0.078 0.000 1.250 24 A HN 0.673 nan 8.150 nan 0.000 0.412 25 D N 0.953 121.347 120.400 -0.010 0.000 2.181 25 D HA 0.408 4.902 4.640 -0.243 0.000 0.248 25 D C 0.530 176.839 176.300 0.015 0.000 1.020 25 D CA 0.465 54.470 54.000 0.007 0.000 0.891 25 D CB 1.764 42.574 40.800 0.017 0.000 1.187 25 D HN 0.735 nan 8.370 nan 0.000 0.443 26 S N 0.887 116.602 115.700 0.025 0.000 3.559 26 S HA -0.221 4.103 4.470 -0.243 0.000 0.369 26 S C 0.044 174.675 174.600 0.052 0.000 0.987 26 S CA 0.052 58.275 58.200 0.039 0.000 1.187 26 S CB -1.333 61.888 63.200 0.034 0.000 0.914 26 S HN 0.460 nan 8.310 nan 0.000 0.480 27 I N 0.822 121.432 120.570 0.065 0.000 2.577 27 I HA 0.572 4.596 4.170 -0.243 0.000 0.305 27 I C -0.006 176.223 176.117 0.186 0.000 0.986 27 I CA -0.836 60.530 61.300 0.110 0.000 1.189 27 I CB 1.250 39.315 38.000 0.110 0.000 1.355 27 I HN 0.329 nan 8.210 nan 0.000 0.476 28 K N 5.895 126.396 120.400 0.168 0.000 2.316 28 K HA 0.323 4.497 4.320 -0.243 0.000 0.251 28 K C -0.720 175.870 176.600 -0.018 0.000 0.934 28 K CA -0.826 55.531 56.287 0.116 0.000 0.802 28 K CB 1.079 33.610 32.500 0.050 0.000 1.171 28 K HN 0.739 nan 8.250 nan 0.000 0.426 29 N N 1.264 119.795 118.700 -0.281 0.000 2.399 29 N HA 0.007 4.601 4.740 -0.243 0.000 0.250 29 N C -0.817 174.490 175.510 -0.338 0.000 1.272 29 N CA -0.188 52.414 53.050 -0.747 0.000 0.928 29 N CB 0.790 38.747 38.487 -0.883 0.000 1.158 29 N HN 0.317 nan 8.380 nan 0.000 0.463 30 S N 0.805 116.317 115.700 -0.313 0.000 2.545 30 S HA 0.187 4.511 4.470 -0.243 0.000 0.275 30 S C -1.704 172.818 174.600 -0.130 0.000 1.299 30 S CA -0.980 57.127 58.200 -0.155 0.000 1.048 30 S CB 0.990 64.124 63.200 -0.111 0.000 0.938 30 S HN 0.563 nan 8.310 nan 0.000 0.496 31 P HA 0.100 nan 4.420 nan 0.000 0.261 31 P C -0.627 176.643 177.300 -0.051 0.000 1.650 31 P CA -0.023 63.041 63.100 -0.061 0.000 0.846 31 P CB -0.209 31.466 31.700 -0.041 0.000 1.758 32 D N 0.525 120.888 120.400 -0.062 0.000 2.414 32 D HA 0.218 4.712 4.640 -0.243 0.000 0.251 32 D C 0.920 177.196 176.300 -0.039 0.000 1.252 32 D CA -0.304 53.668 54.000 -0.047 0.000 0.999 32 D CB 1.212 41.981 40.800 -0.051 0.000 1.093 32 D HN 0.124 nan 8.370 nan 0.000 0.515 33 I N 0.947 121.499 120.570 -0.030 0.000 2.342 33 I HA 0.177 4.201 4.170 -0.243 0.000 0.291 33 I C 0.319 176.420 176.117 -0.025 0.000 1.010 33 I CA -0.501 60.785 61.300 -0.023 0.000 1.308 33 I CB 1.027 39.018 38.000 -0.015 0.000 1.400 33 I HN 0.074 nan 8.210 nan 0.000 0.488 34 V N 1.779 121.679 119.914 -0.023 0.000 3.160 34 V HA 0.669 4.643 4.120 -0.243 0.000 0.310 34 V C 0.179 176.268 176.094 -0.009 0.000 1.181 34 V CA -0.672 61.613 62.300 -0.025 0.000 1.047 34 V CB 1.487 33.290 31.823 -0.033 0.000 1.068 34 V HN 0.772 nan 8.190 nan 0.000 0.441 35 T N -0.543 114.007 114.554 -0.006 0.000 2.801 35 T HA 0.300 4.504 4.350 -0.243 0.000 0.324 35 T C 1.064 175.782 174.700 0.031 0.000 1.088 35 T CA 0.417 62.519 62.100 0.003 0.000 0.975 35 T CB 0.628 69.498 68.868 0.004 0.000 1.316 35 T HN 1.785 nan 8.240 nan 0.000 0.533 36 S N -1.827 113.893 115.700 0.034 0.000 2.577 36 S HA 0.174 4.498 4.470 -0.243 0.000 0.219 36 S C 0.638 175.429 174.600 0.318 0.000 0.962 36 S CA -0.417 57.851 58.200 0.113 0.000 0.921 36 S CB -0.711 62.540 63.200 0.085 0.000 0.789 36 S HN 0.838 nan 8.310 nan 0.000 0.497 37 H N 1.396 120.525 119.070 0.098 0.000 2.510 37 H HA 0.492 4.903 4.556 -0.242 0.000 0.266 37 H C 0.120 175.574 175.328 0.210 0.000 1.146 37 H CA -0.433 55.723 56.048 0.181 0.000 0.993 37 H CB 0.302 30.185 29.762 0.200 0.000 1.727 37 H HN 0.570 nan 8.280 nan 0.000 0.590 38 M N -0.586 119.161 119.600 0.245 0.000 2.949 38 M HA 0.481 4.815 4.480 -0.243 0.000 0.270 38 M C -2.386 173.989 176.300 0.125 0.000 1.221 38 M CA -0.994 54.332 55.300 0.044 0.000 0.818 38 M CB 2.766 35.122 32.600 -0.406 0.000 1.635 38 M HN -0.045 nan 8.290 nan 0.000 0.492 39 L N 1.658 122.920 121.223 0.065 0.000 2.614 39 L HA 0.496 4.690 4.340 -0.243 0.000 0.264 39 L C -1.232 175.659 176.870 0.036 0.000 0.940 39 L CA -0.685 54.214 54.840 0.098 0.000 0.903 39 L CB 2.623 44.883 42.059 0.335 0.000 1.306 39 L HN 0.775 nan 8.230 nan 0.000 0.410 40 K N 2.889 123.239 120.400 -0.085 0.000 2.249 40 K HA 0.546 4.720 4.320 -0.243 0.000 0.280 40 K C -1.467 175.049 176.600 -0.140 0.000 1.033 40 K CA -0.327 55.925 56.287 -0.057 0.000 0.946 40 K CB 1.210 33.667 32.500 -0.072 0.000 1.005 40 K HN 0.245 nan 8.250 nan 0.000 0.469 41 Y N -0.459 119.819 120.300 -0.037 0.000 2.605 41 Y HA 0.229 4.634 4.550 -0.242 0.000 0.343 41 Y C 0.082 175.970 175.900 -0.020 0.000 1.036 41 Y CA -0.849 57.236 58.100 -0.026 0.000 1.065 41 Y CB 2.495 40.933 38.460 -0.035 0.000 1.288 41 Y HN 0.431 nan 8.280 nan 0.000 0.481 42 S N 1.686 117.476 115.700 0.151 0.000 2.532 42 S HA 0.583 4.907 4.470 -0.243 0.000 0.256 42 S C -1.536 173.107 174.600 0.072 0.000 1.298 42 S CA -0.459 57.789 58.200 0.080 0.000 1.166 42 S CB -0.324 62.901 63.200 0.041 0.000 1.022 42 S HN 0.398 nan 8.310 nan 0.000 0.480 43 V N 6.516 126.457 119.914 0.046 0.000 2.481 43 V HA 0.531 4.505 4.120 -0.243 0.000 0.286 43 V C 0.575 176.656 176.094 -0.022 0.000 1.042 43 V CA -0.639 61.661 62.300 -0.000 0.000 0.928 43 V CB 1.412 33.206 31.823 -0.050 0.000 0.986 43 V HN 0.896 nan 8.190 nan 0.000 0.462 44 K N 2.572 122.957 120.400 -0.025 0.000 1.699 44 K HA -0.277 3.897 4.320 -0.243 0.000 0.127 44 K C 0.817 177.410 176.600 -0.012 0.000 1.157 44 K CA 1.856 58.127 56.287 -0.028 0.000 0.341 44 K CB -1.039 31.429 32.500 -0.054 0.000 0.645 44 K HN 0.876 nan 8.250 nan 0.000 0.848 45 D N 2.383 122.776 120.400 -0.012 0.000 2.440 45 D HA 0.059 4.553 4.640 -0.243 0.000 0.216 45 D C -0.388 175.925 176.300 0.023 0.000 1.150 45 D CA 0.133 54.136 54.000 0.006 0.000 0.832 45 D CB 0.394 41.198 40.800 0.006 0.000 0.992 45 D HN 0.341 nan 8.370 nan 0.000 0.502 46 K N 0.261 120.671 120.400 0.017 0.000 2.123 46 K HA 0.407 4.581 4.320 -0.243 0.000 0.259 46 K C -0.299 176.348 176.600 0.078 0.000 0.960 46 K CA -0.967 55.357 56.287 0.062 0.000 0.872 46 K CB 1.353 33.864 32.500 0.018 0.000 1.079 46 K HN -0.288 nan 8.250 nan 0.000 0.440 47 N N 2.248 121.018 118.700 0.116 0.000 2.414 47 N HA 0.195 4.789 4.740 -0.243 0.000 0.256 47 N C -1.629 173.957 175.510 0.128 0.000 1.029 47 N CA -0.659 52.448 53.050 0.095 0.000 0.948 47 N CB 0.591 39.119 38.487 0.068 0.000 1.102 47 N HN 0.588 nan 8.380 nan 0.000 0.496 48 L N 2.824 124.112 121.223 0.109 0.000 2.341 48 L HA 0.590 4.784 4.340 -0.243 0.000 0.278 48 L C -0.866 176.048 176.870 0.074 0.000 1.005 48 L CA -0.257 54.647 54.840 0.107 0.000 0.818 48 L CB 1.746 43.843 42.059 0.064 0.000 1.259 48 L HN 0.465 nan 8.230 nan 0.000 0.418 49 S N 4.074 119.798 115.700 0.040 0.000 2.461 49 S HA 0.540 4.864 4.470 -0.243 0.000 0.322 49 S C -0.624 173.850 174.600 -0.209 0.000 1.063 49 S CA -0.532 57.600 58.200 -0.113 0.000 1.120 49 S CB 1.034 64.174 63.200 -0.101 0.000 0.968 49 S HN 0.409 nan 8.310 nan 0.000 0.467 50 V N 5.212 124.961 119.914 -0.276 0.000 2.364 50 V HA 0.442 4.416 4.120 -0.243 0.000 0.272 50 V C -0.580 175.137 176.094 -0.629 0.000 1.036 50 V CA -0.454 61.627 62.300 -0.366 0.000 0.880 50 V CB -0.082 31.558 31.823 -0.305 0.000 0.991 50 V HN 0.658 nan 8.190 nan 0.000 0.460 51 F N 4.622 124.211 119.950 -0.601 0.000 2.425 51 F HA 0.762 5.142 4.527 -0.244 0.000 0.331 51 F C -0.127 175.347 175.800 -0.544 0.000 1.085 51 F CA -0.839 56.918 58.000 -0.406 0.000 1.028 51 F CB 1.224 40.050 39.000 -0.289 0.000 1.177 51 F HN 0.275 nan 8.300 nan 0.000 0.487 52 F N -0.095 119.969 119.950 0.189 0.000 2.577 52 F HA 0.326 4.707 4.527 -0.244 0.000 0.318 52 F C 1.186 176.957 175.800 -0.048 0.000 1.065 52 F CA -0.964 57.072 58.000 0.061 0.000 0.929 52 F CB 1.613 40.581 39.000 -0.054 0.000 1.237 52 F HN 0.581 nan 8.300 nan 0.000 0.468 53 E N 0.817 121.078 120.200 0.103 0.000 2.028 53 E HA -0.080 4.124 4.350 -0.243 0.000 0.191 53 E C 0.087 176.525 176.600 -0.269 0.000 0.988 53 E CA 1.137 57.516 56.400 -0.035 0.000 0.799 53 E CB 0.310 30.015 29.700 0.009 0.000 0.755 53 E HN 0.265 nan 8.360 nan 0.000 0.447 54 K N 1.226 121.428 120.400 -0.330 0.000 2.118 54 K HA 0.068 4.242 4.320 -0.243 0.000 0.254 54 K C 0.288 176.591 176.600 -0.495 0.000 0.961 54 K CA -0.085 55.954 56.287 -0.413 0.000 0.876 54 K CB 1.285 33.524 32.500 -0.435 0.000 1.077 54 K HN 0.195 nan 8.250 nan 0.000 0.440 55 D N 0.648 120.932 120.400 -0.194 0.000 2.347 55 D HA -0.102 4.392 4.640 -0.243 0.000 0.215 55 D C 1.151 177.458 176.300 0.012 0.000 0.976 55 D CA 0.474 54.521 54.000 0.077 0.000 0.884 55 D CB 0.044 41.059 40.800 0.358 0.000 0.915 55 D HN 0.726 nan 8.370 nan 0.000 0.526 56 W N 1.402 122.690 121.300 -0.019 0.000 2.905 56 W HA 0.208 4.721 4.660 -0.245 0.000 0.251 56 W C 1.359 177.786 176.519 -0.154 0.000 1.305 56 W CA -0.354 56.951 57.345 -0.066 0.000 1.465 56 W CB -0.508 28.922 29.460 -0.051 0.000 1.122 56 W HN -0.143 nan 8.180 nan 0.000 0.659 57 I N 1.800 121.921 120.570 -0.748 0.000 2.353 57 I HA -0.244 3.780 4.170 -0.243 0.000 0.248 57 I C 2.518 178.228 176.117 -0.679 0.000 1.119 57 I CA 1.370 62.169 61.300 -0.835 0.000 1.417 57 I CB -0.590 36.826 38.000 -0.974 0.000 1.078 57 I HN -0.167 nan 8.210 nan 0.000 0.421 58 S N 0.537 115.884 115.700 -0.588 0.000 2.353 58 S HA -0.315 4.009 4.470 -0.243 0.000 0.222 58 S C 1.965 176.446 174.600 -0.198 0.000 1.035 58 S CA 1.571 59.538 58.200 -0.388 0.000 1.025 58 S CB -0.533 62.575 63.200 -0.152 0.000 0.902 58 S HN 0.490 nan 8.310 nan 0.000 0.440 59 Q N 0.982 120.700 119.800 -0.137 0.000 2.197 59 Q HA -0.219 3.975 4.340 -0.243 0.000 0.207 59 Q C 2.070 177.980 176.000 -0.149 0.000 0.984 59 Q CA 1.485 57.238 55.803 -0.083 0.000 0.869 59 Q CB -0.146 28.580 28.738 -0.020 0.000 0.906 59 Q HN 0.646 nan 8.270 nan 0.000 0.426 60 E N -1.052 118.956 120.200 -0.320 0.000 2.268 60 E HA -0.137 4.067 4.350 -0.243 0.000 0.195 60 E C 0.746 177.007 176.600 -0.564 0.000 0.995 60 E CA 0.734 56.837 56.400 -0.494 0.000 0.836 60 E CB 0.125 29.397 29.700 -0.714 0.000 0.763 60 E HN 0.479 nan 8.360 nan 0.000 0.491 61 F N 0.243 120.179 119.950 -0.023 0.000 2.724 61 F HA 0.242 4.623 4.527 -0.244 0.000 0.306 61 F C 0.496 176.315 175.800 0.032 0.000 1.100 61 F CA -0.608 57.409 58.000 0.028 0.000 1.255 61 F CB 0.362 39.407 39.000 0.074 0.000 1.072 61 F HN -0.385 nan 8.300 nan 0.000 0.589 62 K N 2.446 122.920 120.400 0.123 0.000 2.511 62 K HA -0.148 4.026 4.320 -0.243 0.000 0.277 62 K C 0.007 176.637 176.600 0.050 0.000 1.025 62 K CA 0.932 57.256 56.287 0.063 0.000 1.112 62 K CB -0.075 32.434 32.500 0.015 0.000 0.859 62 K HN 0.193 nan 8.250 nan 0.000 0.485 63 D N 1.129 121.544 120.400 0.025 0.000 3.018 63 D HA -0.197 4.297 4.640 -0.243 0.000 0.224 63 D C -0.561 175.769 176.300 0.049 0.000 1.185 63 D CA 1.465 55.475 54.000 0.017 0.000 0.858 63 D CB -0.517 40.286 40.800 0.006 0.000 1.112 63 D HN 0.518 nan 8.370 nan 0.000 0.415 64 K N 0.425 120.882 120.400 0.095 0.000 2.156 64 K HA 0.380 4.554 4.320 -0.243 0.000 0.254 64 K C 0.294 176.981 176.600 0.144 0.000 0.950 64 K CA -0.619 55.738 56.287 0.117 0.000 0.849 64 K CB 1.660 34.249 32.500 0.148 0.000 1.100 64 K HN -0.030 nan 8.250 nan 0.000 0.434 65 E N 2.113 122.384 120.200 0.119 0.000 2.257 65 E HA 0.119 4.323 4.350 -0.243 0.000 0.278 65 E C -0.183 176.494 176.600 0.128 0.000 1.049 65 E CA -0.417 56.052 56.400 0.116 0.000 0.876 65 E CB 0.880 30.629 29.700 0.081 0.000 1.035 65 E HN 0.315 nan 8.360 nan 0.000 0.419 66 V N -0.151 119.840 119.914 0.128 0.000 3.113 66 V HA 0.540 4.514 4.120 -0.243 0.000 0.316 66 V C -0.588 175.509 176.094 0.004 0.000 1.125 66 V CA -1.099 61.241 62.300 0.066 0.000 1.026 66 V CB 2.319 34.146 31.823 0.006 0.000 1.080 66 V HN 0.343 nan 8.190 nan 0.000 0.444 67 D N 1.190 121.569 120.400 -0.035 0.000 2.256 67 D HA 0.687 5.181 4.640 -0.243 0.000 0.246 67 D C -0.627 175.613 176.300 -0.099 0.000 1.042 67 D CA 0.050 54.027 54.000 -0.038 0.000 0.841 67 D CB 1.915 42.717 40.800 0.003 0.000 1.223 67 D HN 0.647 nan 8.370 nan 0.000 0.470 68 I N 1.821 122.324 120.570 -0.112 0.000 2.474 68 I HA 0.362 4.386 4.170 -0.243 0.000 0.294 68 I C -1.099 174.982 176.117 -0.061 0.000 1.005 68 I CA -0.985 60.218 61.300 -0.162 0.000 1.113 68 I CB 1.766 39.591 38.000 -0.292 0.000 1.289 68 I HN 0.279 nan 8.210 nan 0.000 0.436 69 Y N 5.590 125.791 120.300 -0.166 0.000 2.441 69 Y HA 0.673 5.079 4.550 -0.240 0.000 0.345 69 Y C -0.814 174.986 175.900 -0.167 0.000 1.129 69 Y CA -0.354 57.661 58.100 -0.141 0.000 1.333 69 Y CB 1.098 39.490 38.460 -0.113 0.000 1.104 69 Y HN 0.679 nan 8.280 nan 0.000 0.551 70 A N 4.280 126.969 122.820 -0.218 0.000 2.587 70 A HA 0.738 4.912 4.320 -0.243 0.000 0.293 70 A C -1.920 175.550 177.584 -0.191 0.000 1.087 70 A CA -0.794 51.148 52.037 -0.158 0.000 0.692 70 A CB 1.467 20.394 19.000 -0.121 0.000 1.291 70 A HN 0.580 nan 8.150 nan 0.000 0.407 71 L N 1.452 122.596 121.223 -0.131 0.000 2.418 71 L HA 0.604 4.798 4.340 -0.243 0.000 0.265 71 L C 0.676 177.531 176.870 -0.025 0.000 1.143 71 L CA -0.167 54.597 54.840 -0.127 0.000 0.809 71 L CB 1.643 43.591 42.059 -0.186 0.000 1.124 71 L HN 0.929 nan 8.230 nan 0.000 0.456 72 S N 0.806 116.511 115.700 0.009 0.000 2.595 72 S HA 0.897 5.221 4.470 -0.243 0.000 0.281 72 S C -0.881 173.870 174.600 0.252 0.000 1.117 72 S CA -0.803 57.465 58.200 0.113 0.000 0.873 72 S CB 2.168 65.404 63.200 0.059 0.000 1.108 72 S HN 0.730 nan 8.310 nan 0.000 0.477 73 A N 1.544 124.548 122.820 0.306 0.000 2.401 73 A HA 0.712 4.886 4.320 -0.243 0.000 0.310 73 A C -0.445 177.245 177.584 0.177 0.000 1.075 73 A CA -1.045 51.173 52.037 0.302 0.000 0.746 73 A CB 1.138 20.305 19.000 0.278 0.000 1.277 73 A HN 0.945 nan 8.150 nan 0.000 0.425 74 Q N 1.790 121.575 119.800 -0.024 0.000 2.293 74 Q HA 0.324 4.518 4.340 -0.243 0.000 0.263 74 Q C -0.776 175.052 176.000 -0.287 0.000 1.002 74 Q CA -0.048 55.471 55.803 -0.473 0.000 0.910 74 Q CB 0.790 29.252 28.738 -0.461 0.000 1.185 74 Q HN 0.618 nan 8.270 nan 0.000 0.401 75 E N 2.507 122.537 120.200 -0.283 0.000 2.290 75 E HA 0.148 4.352 4.350 -0.243 0.000 0.277 75 E C -0.787 175.720 176.600 -0.154 0.000 1.035 75 E CA -0.374 55.936 56.400 -0.149 0.000 0.873 75 E CB 1.375 31.025 29.700 -0.084 0.000 1.029 75 E HN 0.440 nan 8.360 nan 0.000 0.419 76 V N 4.689 124.536 119.914 -0.111 0.000 2.348 76 V HA 0.186 4.160 4.120 -0.243 0.000 0.270 76 V C 0.336 176.391 176.094 -0.065 0.000 1.037 76 V CA -0.484 61.758 62.300 -0.096 0.000 0.872 76 V CB 0.037 31.808 31.823 -0.087 0.000 1.002 76 V HN 0.851 nan 8.190 nan 0.000 0.464 77 C N 2.530 121.793 119.300 -0.060 0.000 3.291 77 C HA 0.582 4.896 4.460 -0.243 0.000 0.316 77 C C 0.261 175.230 174.990 -0.036 0.000 1.391 77 C CA -0.888 58.106 59.018 -0.040 0.000 1.394 77 C CB 1.756 29.478 27.740 -0.031 0.000 1.744 77 C HN 0.817 nan 8.230 nan 0.000 0.461 78 E N 1.126 121.311 120.200 -0.025 0.000 2.676 78 E HA 0.329 4.533 4.350 -0.243 0.000 0.318 78 E C 0.469 177.057 176.600 -0.019 0.000 1.514 78 E CA 0.037 56.425 56.400 -0.022 0.000 1.667 78 E CB -0.314 29.376 29.700 -0.016 0.000 1.336 78 E HN 0.754 nan 8.360 nan 0.000 0.492 79 C N -2.096 117.190 119.300 -0.024 0.000 3.332 79 C HA 0.499 4.813 4.460 -0.243 0.000 0.329 79 C C -2.720 172.257 174.990 -0.022 0.000 1.434 79 C CA -2.150 56.856 59.018 -0.019 0.000 1.314 79 C CB 0.691 28.422 27.740 -0.016 0.000 1.664 79 C HN 0.120 nan 8.230 nan 0.000 0.457 80 P HA 0.303 nan 4.420 nan 0.000 0.252 80 P C 1.128 178.418 177.300 -0.016 0.000 1.694 80 P CA 1.865 64.957 63.100 -0.013 0.000 1.163 80 P CB -0.403 31.294 31.700 -0.005 0.000 1.934 81 G N 2.631 111.411 108.800 -0.033 0.000 2.557 81 G HA2 -0.408 3.406 3.960 -0.243 0.000 0.734 81 G HA3 -0.408 3.406 3.960 -0.243 0.000 0.734 81 G C 0.723 175.603 174.900 -0.032 0.000 1.327 81 G CA 0.943 46.010 45.100 -0.056 0.000 0.910 81 G HN 0.507 nan 8.290 nan 0.000 0.553 82 K N -2.355 118.046 120.400 0.002 0.000 3.529 82 K HA -0.189 3.985 4.320 -0.243 0.000 0.313 82 K C 0.445 177.107 176.600 0.103 0.000 1.316 82 K CA 1.604 57.951 56.287 0.101 0.000 0.988 82 K CB -0.550 31.993 32.500 0.072 0.000 1.252 82 K HN 0.484 nan 8.250 nan 0.000 0.438 83 R N 0.960 121.424 120.500 -0.059 0.000 2.198 83 R HA 0.329 4.523 4.340 -0.243 0.000 0.339 83 R C -0.575 175.595 176.300 -0.217 0.000 1.020 83 R CA -0.046 56.020 56.100 -0.057 0.000 0.864 83 R CB 0.231 30.493 30.300 -0.064 0.000 1.105 83 R HN 0.053 nan 8.270 nan 0.000 0.463 84 Y N 0.635 120.945 120.300 0.016 0.000 2.524 84 Y HA 0.282 4.686 4.550 -0.243 0.000 0.344 84 Y C 0.604 176.522 175.900 0.031 0.000 1.012 84 Y CA -0.819 57.291 58.100 0.016 0.000 1.068 84 Y CB 2.031 40.492 38.460 0.002 0.000 1.249 84 Y HN 0.493 nan 8.280 nan 0.000 0.468 85 E N 1.319 121.628 120.200 0.181 0.000 2.317 85 E HA 0.909 5.113 4.350 -0.243 0.000 0.270 85 E C -1.848 174.748 176.600 -0.005 0.000 0.885 85 E CA -1.273 55.193 56.400 0.109 0.000 0.760 85 E CB 2.476 32.214 29.700 0.062 0.000 1.227 85 E HN 0.643 nan 8.360 nan 0.000 0.434 86 A N 2.260 124.996 122.820 -0.139 0.000 2.587 86 A HA 0.694 4.868 4.320 -0.243 0.000 0.293 86 A C -1.814 175.536 177.584 -0.390 0.000 1.087 86 A CA -0.869 51.074 52.037 -0.157 0.000 0.692 86 A CB 1.072 20.024 19.000 -0.080 0.000 1.291 86 A HN 0.482 nan 8.150 nan 0.000 0.407 87 F N 1.401 121.364 119.950 0.020 0.000 2.427 87 F HA 0.599 4.980 4.527 -0.244 0.000 0.348 87 F C 1.154 176.914 175.800 -0.067 0.000 1.125 87 F CA 0.592 58.582 58.000 -0.017 0.000 0.989 87 F CB 1.524 40.552 39.000 0.047 0.000 1.165 87 F HN 1.411 nan 8.300 nan 0.000 0.442 88 G N 1.910 110.620 108.800 -0.150 0.000 2.547 88 G HA2 0.176 3.990 3.960 -0.243 0.000 0.271 88 G HA3 0.176 3.990 3.960 -0.243 0.000 0.271 88 G C 0.892 175.726 174.900 -0.110 0.000 1.209 88 G CA 0.123 45.167 45.100 -0.093 0.000 0.959 88 G HN 1.933 nan 8.290 nan 0.000 0.563 89 G N -2.159 106.614 108.800 -0.044 0.000 2.143 89 G HA2 -0.018 3.796 3.960 -0.243 0.000 0.249 89 G HA3 -0.018 3.796 3.960 -0.243 0.000 0.249 89 G C 0.253 175.081 174.900 -0.120 0.000 0.981 89 G CA 0.918 45.971 45.100 -0.078 0.000 0.665 89 G HN 1.586 nan 8.290 nan 0.000 0.528 90 I N 1.660 122.136 120.570 -0.158 0.000 2.441 90 I HA 0.681 4.705 4.170 -0.243 0.000 0.295 90 I C 0.538 176.468 176.117 -0.313 0.000 0.994 90 I CA -0.264 60.823 61.300 -0.356 0.000 1.144 90 I CB 1.182 38.757 38.000 -0.707 0.000 1.314 90 I HN 0.356 nan 8.210 nan 0.000 0.445 91 T N 3.675 118.107 114.554 -0.203 0.000 2.956 91 T HA 0.592 4.796 4.350 -0.243 0.000 0.312 91 T C -0.340 174.404 174.700 0.073 0.000 1.151 91 T CA -0.855 61.263 62.100 0.030 0.000 1.024 91 T CB 1.403 70.302 68.868 0.052 0.000 1.140 91 T HN 0.304 nan 8.240 nan 0.000 0.473 92 L N 2.556 123.914 121.223 0.224 0.000 2.483 92 L HA 0.222 4.416 4.340 -0.243 0.000 0.276 92 L C 1.262 178.197 176.870 0.109 0.000 1.213 92 L CA -0.272 54.685 54.840 0.195 0.000 0.843 92 L CB 0.237 42.418 42.059 0.203 0.000 1.107 92 L HN 0.853 nan 8.230 nan 0.000 0.487 93 T N 1.957 116.565 114.554 0.090 0.000 2.734 93 T HA 0.072 4.276 4.350 -0.243 0.000 0.314 93 T C 0.015 174.750 174.700 0.058 0.000 1.057 93 T CA -0.108 62.030 62.100 0.063 0.000 1.047 93 T CB 0.419 69.322 68.868 0.057 0.000 0.991 93 T HN 0.552 nan 8.240 nan 0.000 0.540 94 N N -1.429 117.298 118.700 0.045 0.000 2.367 94 N HA 0.280 4.874 4.740 -0.243 0.000 0.278 94 N C 0.565 176.095 175.510 0.032 0.000 1.117 94 N CA -0.306 52.768 53.050 0.041 0.000 0.867 94 N CB 1.584 40.096 38.487 0.041 0.000 1.649 94 N HN 0.446 nan 8.380 nan 0.000 0.479 95 S N 0.634 116.352 115.700 0.029 0.000 2.496 95 S HA 0.068 4.392 4.470 -0.243 0.000 0.224 95 S C 0.020 174.632 174.600 0.021 0.000 0.996 95 S CA 0.456 58.670 58.200 0.024 0.000 0.927 95 S CB -0.196 63.017 63.200 0.022 0.000 0.774 95 S HN 0.609 nan 8.310 nan 0.000 0.524 96 E N 1.700 121.913 120.200 0.023 0.000 1.892 96 E HA 0.195 4.399 4.350 -0.243 0.000 0.271 96 E C -0.271 176.341 176.600 0.019 0.000 1.146 96 E CA -0.194 56.218 56.400 0.020 0.000 1.096 96 E CB 0.284 29.997 29.700 0.021 0.000 1.155 96 E HN 0.454 nan 8.360 nan 0.000 0.458 97 K N 1.900 122.310 120.400 0.017 0.000 2.551 97 K HA 0.052 4.226 4.320 -0.243 0.000 0.204 97 K C 0.010 176.617 176.600 0.011 0.000 1.033 97 K CA 0.074 56.370 56.287 0.015 0.000 1.187 97 K CB 0.090 32.599 32.500 0.015 0.000 0.900 97 K HN 0.167 nan 8.250 nan 0.000 0.499 98 K N 1.748 122.154 120.400 0.010 0.000 2.469 98 K HA -0.026 4.148 4.320 -0.243 0.000 0.274 98 K C 0.023 176.625 176.600 0.002 0.000 0.983 98 K CA 0.448 56.738 56.287 0.005 0.000 0.974 98 K CB 0.443 32.946 32.500 0.005 0.000 0.913 98 K HN 0.151 nan 8.250 nan 0.000 0.493 99 E N 2.074 122.271 120.200 -0.005 0.000 2.338 99 E HA 0.177 4.381 4.350 -0.243 0.000 0.272 99 E C -0.436 176.156 176.600 -0.014 0.000 1.029 99 E CA -0.112 56.282 56.400 -0.010 0.000 0.872 99 E CB 0.703 30.392 29.700 -0.018 0.000 1.015 99 E HN 0.319 nan 8.360 nan 0.000 0.417 100 I N 3.287 123.851 120.570 -0.010 0.000 2.466 100 I HA 0.249 4.273 4.170 -0.243 0.000 0.289 100 I C -0.375 175.733 176.117 -0.016 0.000 1.026 100 I CA -0.730 60.562 61.300 -0.012 0.000 1.078 100 I CB 1.750 39.755 38.000 0.007 0.000 1.249 100 I HN 0.187 nan 8.210 nan 0.000 0.429 101 K N 5.645 126.026 120.400 -0.031 0.000 2.292 101 K HA 0.457 4.631 4.320 -0.243 0.000 0.270 101 K C -0.856 175.771 176.600 0.046 0.000 1.062 101 K CA -0.586 55.696 56.287 -0.009 0.000 0.916 101 K CB 1.912 34.342 32.500 -0.116 0.000 1.166 101 K HN 0.311 nan 8.250 nan 0.000 0.458 102 V N 5.624 125.565 119.914 0.044 0.000 2.455 102 V HA 0.125 4.099 4.120 -0.243 0.000 0.273 102 V C -2.132 174.008 176.094 0.076 0.000 1.045 102 V CA -2.013 60.257 62.300 -0.050 0.000 0.976 102 V CB 0.641 32.371 31.823 -0.156 0.000 0.993 102 V HN 0.570 nan 8.190 nan 0.000 0.475 103 P HA 0.159 nan 4.420 nan 0.000 0.271 103 P C -0.737 176.481 177.300 -0.136 0.000 1.220 103 P CA 0.069 63.136 63.100 -0.054 0.000 0.768 103 P CB 0.633 32.324 31.700 -0.016 0.000 0.848 104 V N 4.938 124.676 119.914 -0.294 0.000 2.350 104 V HA 0.257 4.231 4.120 -0.243 0.000 0.285 104 V C -0.125 175.845 176.094 -0.206 0.000 1.014 104 V CA -0.617 61.586 62.300 -0.162 0.000 0.831 104 V CB 1.079 32.824 31.823 -0.130 0.000 1.000 104 V HN 0.457 nan 8.190 nan 0.000 0.433 105 N N 4.185 122.830 118.700 -0.091 0.000 2.439 105 N HA 0.405 4.999 4.740 -0.243 0.000 0.249 105 N C -0.597 174.836 175.510 -0.129 0.000 1.003 105 N CA -0.187 52.779 53.050 -0.140 0.000 0.942 105 N CB 2.240 40.718 38.487 -0.016 0.000 1.115 105 N HN 0.368 nan 8.380 nan 0.000 0.505 106 V N 2.314 122.065 119.914 -0.272 0.000 2.427 106 V HA 0.352 4.326 4.120 -0.243 0.000 0.286 106 V C -0.659 175.187 176.094 -0.413 0.000 1.034 106 V CA -0.701 61.456 62.300 -0.237 0.000 0.893 106 V CB 1.052 32.748 31.823 -0.212 0.000 0.982 106 V HN 0.564 nan 8.190 nan 0.000 0.452 107 W N 2.770 124.014 121.300 -0.092 0.000 2.299 107 W HA 0.444 4.995 4.660 -0.183 0.000 0.319 107 W C -0.178 176.297 176.519 -0.073 0.000 1.008 107 W CA -0.580 56.731 57.345 -0.056 0.000 1.384 107 W CB 1.071 30.511 29.460 -0.034 0.000 1.220 107 W HN 0.530 nan 8.180 nan 0.000 0.402 108 D N 3.932 124.373 120.400 0.067 0.000 2.441 108 D HA 0.143 4.637 4.640 -0.243 0.000 0.221 108 D C 0.076 176.468 176.300 0.153 0.000 1.156 108 D CA -0.123 53.917 54.000 0.067 0.000 0.896 108 D CB 0.277 41.116 40.800 0.065 0.000 1.028 108 D HN 0.362 nan 8.370 nan 0.000 0.509 109 K N 2.930 123.430 120.400 0.166 0.000 3.451 109 K HA -0.243 3.931 4.320 -0.243 0.000 0.273 109 K C 0.367 177.042 176.600 0.124 0.000 0.944 109 K CA 0.610 56.969 56.287 0.121 0.000 0.734 109 K CB -1.495 31.051 32.500 0.077 0.000 1.437 109 K HN 0.531 nan 8.250 nan 0.000 0.454 110 S N -2.312 113.488 115.700 0.167 0.000 2.206 110 S HA -0.215 4.109 4.470 -0.243 0.000 0.241 110 S C 0.171 174.951 174.600 0.299 0.000 1.163 110 S CA 1.774 60.089 58.200 0.191 0.000 1.532 110 S CB -0.499 62.764 63.200 0.105 0.000 1.946 110 S HN 0.567 nan 8.310 nan 0.000 0.590 111 K N 2.195 122.730 120.400 0.225 0.000 2.276 111 K HA 0.299 4.473 4.320 -0.243 0.000 0.285 111 K C 0.287 176.911 176.600 0.040 0.000 1.062 111 K CA -0.134 56.247 56.287 0.157 0.000 0.918 111 K CB 0.805 33.355 32.500 0.084 0.000 1.055 111 K HN 0.400 nan 8.250 nan 0.000 0.477 112 Q N 2.815 122.537 119.800 -0.130 0.000 2.395 112 Q HA -0.046 4.148 4.340 -0.243 0.000 0.271 112 Q C -0.474 175.280 176.000 -0.410 0.000 1.026 112 Q CA 0.324 55.669 55.803 -0.762 0.000 0.900 112 Q CB 0.733 29.033 28.738 -0.730 0.000 1.266 112 Q HN 0.407 nan 8.270 nan 0.000 0.430 113 Q N 2.464 121.985 119.800 -0.464 0.000 2.418 113 Q HA 0.533 4.727 4.340 -0.243 0.000 0.276 113 Q C -2.263 173.602 176.000 -0.224 0.000 1.081 113 Q CA -1.909 53.755 55.803 -0.232 0.000 0.864 113 Q CB 1.185 29.843 28.738 -0.134 0.000 1.384 113 Q HN 0.624 nan 8.270 nan 0.000 0.467 114 P HA 0.207 nan 4.420 nan 0.000 0.272 114 P C -2.440 174.761 177.300 -0.164 0.000 1.223 114 P CA -1.031 61.999 63.100 -0.116 0.000 0.784 114 P CB -0.397 31.266 31.700 -0.060 0.000 0.923 115 P HA 0.053 nan 4.420 nan 0.000 0.261 115 P C -0.410 176.586 177.300 -0.506 0.000 1.183 115 P CA 0.958 63.848 63.100 -0.350 0.000 0.761 115 P CB 0.190 31.787 31.700 -0.172 0.000 0.785 116 M N 2.749 121.906 119.600 -0.738 0.000 2.777 116 M HA 0.600 4.934 4.480 -0.243 0.000 0.307 116 M C -0.614 175.086 176.300 -1.000 0.000 1.228 116 M CA -0.466 54.499 55.300 -0.558 0.000 0.871 116 M CB 1.543 34.011 32.600 -0.220 0.000 1.721 116 M HN 0.151 nan 8.290 nan 0.000 0.487 117 F N 0.887 120.825 119.950 -0.021 0.000 2.662 117 F HA 0.716 5.197 4.527 -0.077 0.000 0.312 117 F C -0.545 175.244 175.800 -0.018 0.000 1.113 117 F CA -1.066 56.918 58.000 -0.026 0.000 0.951 117 F CB 1.444 40.423 39.000 -0.035 0.000 1.344 117 F HN 0.498 nan 8.300 nan 0.000 0.462 118 I N -0.923 119.750 120.570 0.171 0.000 2.730 118 I HA 0.874 4.898 4.170 -0.243 0.000 0.298 118 I C -0.653 175.508 176.117 0.074 0.000 1.089 118 I CA -0.800 60.555 61.300 0.092 0.000 1.041 118 I CB 2.406 40.440 38.000 0.056 0.000 1.235 118 I HN 0.621 nan 8.210 nan 0.000 0.423 119 T N 2.385 116.963 114.554 0.039 0.000 2.888 119 T HA 0.810 5.014 4.350 -0.243 0.000 0.284 119 T C -0.338 174.357 174.700 -0.009 0.000 1.017 119 T CA -0.567 61.542 62.100 0.015 0.000 1.022 119 T CB 1.738 70.610 68.868 0.007 0.000 1.013 119 T HN 1.273 nan 8.240 nan 0.000 0.465 120 V N 0.874 120.783 119.914 -0.010 0.000 3.049 120 V HA 0.727 4.701 4.120 -0.243 0.000 0.309 120 V C -0.701 175.387 176.094 -0.010 0.000 1.148 120 V CA -1.091 61.192 62.300 -0.028 0.000 0.990 120 V CB 2.011 33.824 31.823 -0.016 0.000 1.039 120 V HN 1.009 nan 8.190 nan 0.000 0.430 121 N N 0.839 119.532 118.700 -0.012 0.000 2.200 121 N HA 0.287 4.881 4.740 -0.243 0.000 0.224 121 N C -0.252 175.265 175.510 0.010 0.000 1.179 121 N CA -0.572 52.480 53.050 0.002 0.000 0.877 121 N CB 0.348 38.838 38.487 0.005 0.000 1.072 121 N HN 0.767 nan 8.380 nan 0.000 0.519 122 K N 0.845 121.251 120.400 0.010 0.000 2.164 122 K HA 0.330 4.504 4.320 -0.243 0.000 0.258 122 K C -1.817 174.806 176.600 0.037 0.000 0.951 122 K CA -2.073 54.227 56.287 0.022 0.000 0.844 122 K CB 2.033 34.541 32.500 0.014 0.000 1.099 122 K HN -0.116 nan 8.250 nan 0.000 0.435 123 P HA -0.099 nan 4.420 nan 0.000 0.227 123 P C -0.474 176.867 177.300 0.068 0.000 1.161 123 P CA 1.022 64.154 63.100 0.054 0.000 0.788 123 P CB 0.508 32.236 31.700 0.047 0.000 0.822 124 K N 0.276 120.712 120.400 0.061 0.000 2.545 124 K HA 0.434 4.608 4.320 -0.243 0.000 0.252 124 K C -1.574 175.054 176.600 0.046 0.000 0.948 124 K CA -0.661 55.663 56.287 0.061 0.000 0.827 124 K CB 2.584 35.124 32.500 0.066 0.000 1.128 124 K HN -0.251 nan 8.250 nan 0.000 0.429 125 V N 2.776 122.709 119.914 0.031 0.000 3.019 125 V HA 0.550 4.524 4.120 -0.243 0.000 0.317 125 V C -0.314 175.765 176.094 -0.025 0.000 1.094 125 V CA -0.332 61.966 62.300 -0.003 0.000 1.000 125 V CB 2.148 33.968 31.823 -0.005 0.000 1.060 125 V HN 0.955 nan 8.190 nan 0.000 0.443 126 T N 2.109 116.640 114.554 -0.039 0.000 2.899 126 T HA 0.580 4.784 4.350 -0.243 0.000 0.284 126 T C 1.127 175.796 174.700 -0.052 0.000 1.004 126 T CA 0.119 62.203 62.100 -0.028 0.000 1.043 126 T CB 1.462 70.318 68.868 -0.020 0.000 1.013 126 T HN 1.206 nan 8.240 nan 0.000 0.518 127 A N 0.642 123.462 122.820 -0.000 0.000 1.933 127 A HA -0.121 4.053 4.320 -0.243 0.000 0.218 127 A C 2.401 179.993 177.584 0.013 0.000 1.175 127 A CA 1.883 53.968 52.037 0.080 0.000 0.628 127 A CB -1.139 18.018 19.000 0.262 0.000 0.814 127 A HN 1.009 nan 8.150 nan 0.000 0.444 128 Q N -0.298 119.399 119.800 -0.171 0.000 2.061 128 Q HA -0.275 3.919 4.340 -0.243 0.000 0.204 128 Q C 2.071 177.847 176.000 -0.374 0.000 0.984 128 Q CA 2.092 57.499 55.803 -0.660 0.000 0.846 128 Q CB -0.241 27.974 28.738 -0.871 0.000 0.902 128 Q HN 0.796 nan 8.270 nan 0.000 0.421 129 E N -0.689 119.385 120.200 -0.210 0.000 2.085 129 E HA -0.188 4.017 4.350 -0.243 0.000 0.194 129 E C 1.934 178.418 176.600 -0.194 0.000 0.994 129 E CA 1.548 57.800 56.400 -0.247 0.000 0.801 129 E CB 0.071 29.513 29.700 -0.430 0.000 0.743 129 E HN 0.315 nan 8.360 nan 0.000 0.453 130 V N 1.402 121.257 119.914 -0.099 0.000 2.295 130 V HA -0.235 3.739 4.120 -0.243 0.000 0.246 130 V C 2.224 178.331 176.094 0.021 0.000 1.049 130 V CA 2.113 64.420 62.300 0.012 0.000 1.024 130 V CB -0.636 31.258 31.823 0.119 0.000 0.648 130 V HN 0.357 nan 8.190 nan 0.000 0.447 131 D N 0.095 120.481 120.400 -0.023 0.000 2.144 131 D HA -0.146 4.348 4.640 -0.243 0.000 0.199 131 D C 1.955 178.259 176.300 0.007 0.000 0.984 131 D CA 1.401 55.362 54.000 -0.064 0.000 0.834 131 D CB -0.155 40.424 40.800 -0.369 0.000 0.955 131 D HN 0.457 nan 8.370 nan 0.000 0.465 132 I N 0.041 120.633 120.570 0.037 0.000 2.202 132 I HA -0.211 3.813 4.170 -0.243 0.000 0.242 132 I C 2.385 178.590 176.117 0.147 0.000 1.091 132 I CA 0.966 62.379 61.300 0.189 0.000 1.368 132 I CB -0.155 37.944 38.000 0.164 0.000 1.058 132 I HN -0.063 nan 8.210 nan 0.000 0.410 133 K N 0.304 120.749 120.400 0.075 0.000 2.148 133 K HA -0.097 4.077 4.320 -0.243 0.000 0.204 133 K C 2.044 178.670 176.600 0.044 0.000 1.050 133 K CA 1.002 57.324 56.287 0.058 0.000 0.942 133 K CB -0.053 32.450 32.500 0.006 0.000 0.724 133 K HN 0.159 nan 8.250 nan 0.000 0.446 134 V N 1.293 121.226 119.914 0.032 0.000 2.323 134 V HA -0.198 3.776 4.120 -0.243 0.000 0.244 134 V C 2.148 178.227 176.094 -0.024 0.000 1.041 134 V CA 1.520 63.827 62.300 0.011 0.000 1.025 134 V CB -0.407 31.427 31.823 0.017 0.000 0.656 134 V HN 0.265 nan 8.190 nan 0.000 0.451 135 R N 0.194 120.663 120.500 -0.051 0.000 2.105 135 R HA -0.174 4.020 4.340 -0.243 0.000 0.239 135 R C 2.363 178.641 176.300 -0.036 0.000 1.135 135 R CA 1.362 57.387 56.100 -0.125 0.000 0.967 135 R CB -0.364 29.747 30.300 -0.316 0.000 0.861 135 R HN 0.500 nan 8.270 nan 0.000 0.442 136 K N 0.842 121.268 120.400 0.043 0.000 2.097 136 K HA -0.121 4.053 4.320 -0.243 0.000 0.206 136 K C 2.177 178.789 176.600 0.020 0.000 1.049 136 K CA 0.983 57.301 56.287 0.052 0.000 0.933 136 K CB -0.170 32.374 32.500 0.073 0.000 0.717 136 K HN 0.178 nan 8.250 nan 0.000 0.442 137 L N 1.065 122.298 121.223 0.016 0.000 2.056 137 L HA -0.152 4.042 4.340 -0.243 0.000 0.207 137 L C 1.966 178.850 176.870 0.024 0.000 1.078 137 L CA 1.202 56.052 54.840 0.017 0.000 0.749 137 L CB -0.096 41.977 42.059 0.024 0.000 0.901 137 L HN 0.144 nan 8.230 nan 0.000 0.433 138 L N -0.330 120.892 121.223 -0.003 0.000 2.093 138 L HA -0.217 3.977 4.340 -0.243 0.000 0.208 138 L C 2.539 179.389 176.870 -0.032 0.000 1.085 138 L CA 1.210 56.052 54.840 0.005 0.000 0.755 138 L CB -0.469 41.481 42.059 -0.182 0.000 0.904 138 L HN 0.294 nan 8.230 nan 0.000 0.435 139 I N 0.018 120.543 120.570 -0.075 0.000 2.179 139 I HA -0.304 3.720 4.170 -0.243 0.000 0.242 139 I C 2.596 178.704 176.117 -0.014 0.000 1.088 139 I CA 1.506 62.776 61.300 -0.050 0.000 1.357 139 I CB -0.198 37.808 38.000 0.011 0.000 1.051 139 I HN 0.202 nan 8.210 nan 0.000 0.409 140 K N 0.471 120.864 120.400 -0.011 0.000 2.026 140 K HA -0.162 4.012 4.320 -0.243 0.000 0.208 140 K C 2.152 178.716 176.600 -0.059 0.000 1.048 140 K CA 1.171 57.445 56.287 -0.021 0.000 0.929 140 K CB -0.028 32.462 32.500 -0.016 0.000 0.713 140 K HN 0.125 nan 8.250 nan 0.000 0.439 141 K N -0.202 120.142 120.400 -0.092 0.000 2.116 141 K HA -0.052 4.122 4.320 -0.243 0.000 0.203 141 K C 1.743 178.075 176.600 -0.448 0.000 1.052 141 K CA 1.508 57.623 56.287 -0.287 0.000 0.952 141 K CB -0.002 32.272 32.500 -0.378 0.000 0.729 141 K HN 0.280 nan 8.250 nan 0.000 0.446 142 Y N -0.035 120.195 120.300 -0.117 0.000 2.426 142 Y HA 0.141 4.538 4.550 -0.255 0.000 0.249 142 Y C -0.104 175.729 175.900 -0.111 0.000 1.103 142 Y CA -0.850 57.165 58.100 -0.142 0.000 1.256 142 Y CB 0.482 38.736 38.460 -0.343 0.000 1.208 142 Y HN 0.038 nan 8.280 nan 0.000 0.519 143 D N 1.418 121.836 120.400 0.029 0.000 2.699 143 D HA -0.213 4.281 4.640 -0.243 0.000 0.239 143 D C 1.008 177.331 176.300 0.037 0.000 1.136 143 D CA 0.829 54.858 54.000 0.049 0.000 0.668 143 D CB -1.147 39.717 40.800 0.106 0.000 1.060 143 D HN 0.644 nan 8.370 nan 0.000 0.429 144 I N -3.404 117.052 120.570 -0.191 0.000 2.657 144 I HA -0.219 3.805 4.170 -0.243 0.000 0.261 144 I C 1.359 177.431 176.117 -0.075 0.000 1.212 144 I CA 1.106 62.225 61.300 -0.301 0.000 1.453 144 I CB -0.505 37.099 38.000 -0.660 0.000 1.092 144 I HN 0.173 nan 8.210 nan 0.000 0.452 145 Y N 0.744 121.129 120.300 0.143 0.000 2.467 145 Y HA 0.230 4.637 4.550 -0.238 0.000 0.250 145 Y C 1.140 177.168 175.900 0.213 0.000 1.155 145 Y CA -0.886 57.329 58.100 0.192 0.000 1.249 145 Y CB -0.096 38.420 38.460 0.094 0.000 1.146 145 Y HN 0.198 nan 8.280 nan 0.000 0.524 146 N N 1.949 120.842 118.700 0.322 0.000 2.151 146 N HA -0.182 4.412 4.740 -0.243 0.000 0.265 146 N C 0.146 175.811 175.510 0.260 0.000 1.254 146 N CA 0.776 53.981 53.050 0.258 0.000 0.823 146 N CB 0.397 39.017 38.487 0.222 0.000 1.061 146 N HN 0.325 nan 8.380 nan 0.000 0.472 147 N N 2.598 121.425 118.700 0.212 0.000 2.203 147 N HA 0.134 4.728 4.740 -0.243 0.000 0.207 147 N C 0.712 176.298 175.510 0.126 0.000 1.130 147 N CA -0.013 53.145 53.050 0.180 0.000 0.861 147 N CB 0.495 39.079 38.487 0.161 0.000 1.005 147 N HN 0.551 nan 8.380 nan 0.000 0.507 148 R N 0.551 121.122 120.500 0.119 0.000 2.038 148 R HA 0.141 4.335 4.340 -0.243 0.000 0.214 148 R C 1.158 177.501 176.300 0.072 0.000 1.249 148 R CA 0.710 56.859 56.100 0.081 0.000 1.025 148 R CB 0.001 30.347 30.300 0.076 0.000 0.911 148 R HN -0.030 nan 8.270 nan 0.000 0.456 149 E N 1.079 121.331 120.200 0.087 0.000 2.230 149 E HA -0.011 4.193 4.350 -0.243 0.000 0.192 149 E C -0.217 176.436 176.600 0.088 0.000 0.987 149 E CA 0.138 56.579 56.400 0.069 0.000 0.841 149 E CB 0.132 29.873 29.700 0.069 0.000 0.783 149 E HN 0.163 nan 8.360 nan 0.000 0.481 150 Q N -0.046 119.849 119.800 0.158 0.000 2.423 150 Q HA -0.314 3.880 4.340 -0.243 0.000 0.332 150 Q C 0.380 176.517 176.000 0.228 0.000 1.355 150 Q CA 0.469 56.422 55.803 0.251 0.000 0.947 150 Q CB -1.106 27.791 28.738 0.264 0.000 1.189 150 Q HN 0.297 nan 8.270 nan 0.000 0.418 151 K N -0.516 119.968 120.400 0.140 0.000 2.217 151 K HA -0.058 4.116 4.320 -0.243 0.000 0.202 151 K C 0.072 176.533 176.600 -0.232 0.000 1.051 151 K CA 1.056 57.300 56.287 -0.071 0.000 0.952 151 K CB 0.205 32.593 32.500 -0.187 0.000 0.736 151 K HN 0.252 nan 8.250 nan 0.000 0.453 152 Y N -0.422 119.959 120.300 0.135 0.000 2.387 152 Y HA 0.097 4.503 4.550 -0.241 0.000 0.336 152 Y C 0.956 176.793 175.900 -0.104 0.000 1.067 152 Y CA -0.644 57.491 58.100 0.059 0.000 1.114 152 Y CB 1.988 40.511 38.460 0.105 0.000 1.208 152 Y HN -0.064 nan 8.280 nan 0.000 0.458 153 S N -0.471 115.064 115.700 -0.275 0.000 2.661 153 S HA 0.376 4.700 4.470 -0.243 0.000 0.275 153 S C -0.270 173.642 174.600 -1.146 0.000 1.075 153 S CA -0.562 57.096 58.200 -0.904 0.000 1.251 153 S CB 0.373 62.974 63.200 -0.999 0.000 1.167 153 S HN 0.520 nan 8.310 nan 0.000 0.648 154 K N 0.461 120.532 120.400 -0.549 0.000 2.464 154 K HA 0.725 4.899 4.320 -0.243 0.000 0.253 154 K C -0.866 175.814 176.600 0.132 0.000 0.933 154 K CA -0.540 55.616 56.287 -0.219 0.000 0.801 154 K CB 2.225 34.654 32.500 -0.118 0.000 1.271 154 K HN 0.301 nan 8.250 nan 0.000 0.430 155 G N 0.454 109.401 108.800 0.246 0.000 2.411 155 G HA2 0.434 4.248 3.960 -0.243 0.000 0.295 155 G HA3 0.434 4.248 3.960 -0.243 0.000 0.295 155 G C -1.387 173.576 174.900 0.104 0.000 1.542 155 G CA -0.628 44.575 45.100 0.172 0.000 0.814 155 G HN 0.506 nan 8.290 nan 0.000 0.557 156 T N -2.342 112.241 114.554 0.049 0.000 2.916 156 T HA 0.715 4.919 4.350 -0.243 0.000 0.305 156 T C -1.143 173.580 174.700 0.038 0.000 1.119 156 T CA -0.811 61.312 62.100 0.038 0.000 1.008 156 T CB 2.046 70.926 68.868 0.021 0.000 1.129 156 T HN 0.968 nan 8.240 nan 0.000 0.480 157 V N 2.435 122.393 119.914 0.074 0.000 2.357 157 V HA 0.558 4.532 4.120 -0.243 0.000 0.284 157 V C -0.086 176.069 176.094 0.102 0.000 1.018 157 V CA -0.496 61.866 62.300 0.104 0.000 0.841 157 V CB 1.493 33.417 31.823 0.168 0.000 0.991 157 V HN 1.144 nan 8.190 nan 0.000 0.437 158 T N 6.537 121.131 114.554 0.066 0.000 2.791 158 T HA 0.529 4.733 4.350 -0.243 0.000 0.288 158 T C -0.390 174.326 174.700 0.026 0.000 0.999 158 T CA -0.353 61.755 62.100 0.014 0.000 0.952 158 T CB 1.066 69.931 68.868 -0.004 0.000 0.938 158 T HN 0.239 nan 8.240 nan 0.000 0.444 159 L N 4.024 125.247 121.223 -0.001 0.000 2.312 159 L HA 0.279 4.473 4.340 -0.243 0.000 0.287 159 L C 0.558 177.404 176.870 -0.040 0.000 1.091 159 L CA -0.207 54.655 54.840 0.036 0.000 0.846 159 L CB 0.244 42.275 42.059 -0.048 0.000 1.219 159 L HN 0.546 nan 8.230 nan 0.000 0.439 160 D N 4.526 124.857 120.400 -0.115 0.000 2.422 160 D HA 0.181 4.675 4.640 -0.243 0.000 0.227 160 D C -0.306 175.932 176.300 -0.102 0.000 1.190 160 D CA -0.127 53.745 54.000 -0.214 0.000 0.905 160 D CB 0.302 40.783 40.800 -0.532 0.000 1.034 160 D HN 0.277 nan 8.370 nan 0.000 0.507 161 L N 3.252 124.469 121.223 -0.011 0.000 2.371 161 L HA 0.225 4.419 4.340 -0.243 0.000 0.272 161 L C 1.606 178.513 176.870 0.061 0.000 1.124 161 L CA -0.768 54.107 54.840 0.058 0.000 0.816 161 L CB 0.639 42.700 42.059 0.002 0.000 1.129 161 L HN 0.190 nan 8.230 nan 0.000 0.448 162 N N 0.410 119.169 118.700 0.099 0.000 2.443 162 N HA -0.123 4.471 4.740 -0.243 0.000 0.184 162 N C 1.465 177.007 175.510 0.053 0.000 1.037 162 N CA 1.063 54.163 53.050 0.084 0.000 0.896 162 N CB -0.058 38.485 38.487 0.093 0.000 0.959 162 N HN 0.669 nan 8.380 nan 0.000 0.442 163 S N -0.994 114.730 115.700 0.040 0.000 2.710 163 S HA 0.274 4.598 4.470 -0.243 0.000 0.224 163 S C 1.294 175.902 174.600 0.012 0.000 0.948 163 S CA 0.107 58.321 58.200 0.023 0.000 0.949 163 S CB -0.397 62.813 63.200 0.017 0.000 0.778 163 S HN 0.364 nan 8.310 nan 0.000 0.498 164 G N 1.251 110.059 108.800 0.013 0.000 2.179 164 G HA2 -0.315 3.499 3.960 -0.243 0.000 0.257 164 G HA3 -0.315 3.499 3.960 -0.243 0.000 0.257 164 G C -0.162 174.731 174.900 -0.011 0.000 1.010 164 G CA 0.607 45.709 45.100 0.003 0.000 0.736 164 G HN 0.771 nan 8.290 nan 0.000 0.513 165 K N 0.479 120.868 120.400 -0.018 0.000 2.413 165 K HA 0.503 4.677 4.320 -0.243 0.000 0.257 165 K C -1.353 175.214 176.600 -0.055 0.000 0.946 165 K CA -0.892 55.373 56.287 -0.035 0.000 0.823 165 K CB 1.017 33.497 32.500 -0.033 0.000 1.109 165 K HN 0.009 nan 8.250 nan 0.000 0.427 166 D N 4.248 124.606 120.400 -0.070 0.000 2.256 166 D HA 0.362 4.856 4.640 -0.243 0.000 0.246 166 D C -0.344 175.871 176.300 -0.141 0.000 1.042 166 D CA -0.279 53.663 54.000 -0.095 0.000 0.841 166 D CB 1.647 42.398 40.800 -0.081 0.000 1.223 166 D HN 0.459 nan 8.370 nan 0.000 0.470 167 I N 1.734 122.192 120.570 -0.187 0.000 2.355 167 I HA 0.255 4.279 4.170 -0.243 0.000 0.288 167 I C -0.373 175.506 176.117 -0.397 0.000 0.999 167 I CA -0.840 60.272 61.300 -0.314 0.000 1.163 167 I CB 1.538 39.350 38.000 -0.314 0.000 1.316 167 I HN -0.097 nan 8.210 nan 0.000 0.454 168 V N 6.740 126.383 119.914 -0.451 0.000 2.513 168 V HA 0.484 4.458 4.120 -0.243 0.000 0.299 168 V C -0.522 175.271 176.094 -0.501 0.000 1.035 168 V CA -0.613 61.474 62.300 -0.356 0.000 0.889 168 V CB 1.700 33.407 31.823 -0.192 0.000 0.988 168 V HN 0.406 nan 8.190 nan 0.000 0.440 169 F N 1.716 121.641 119.950 -0.042 0.000 2.529 169 F HA 0.428 4.804 4.527 -0.251 0.000 0.320 169 F C -0.026 175.734 175.800 -0.066 0.000 1.118 169 F CA -0.712 57.255 58.000 -0.055 0.000 0.915 169 F CB 1.934 40.929 39.000 -0.008 0.000 1.161 169 F HN 0.440 nan 8.300 nan 0.000 0.445 170 D N 3.784 124.253 120.400 0.115 0.000 2.313 170 D HA 0.199 4.693 4.640 -0.243 0.000 0.239 170 D C 0.770 177.073 176.300 0.006 0.000 1.142 170 D CA 0.003 54.034 54.000 0.052 0.000 0.847 170 D CB 1.229 42.047 40.800 0.029 0.000 1.082 170 D HN 0.555 nan 8.370 nan 0.000 0.480 171 L N 3.294 124.483 121.223 -0.056 0.000 2.450 171 L HA -0.125 4.069 4.340 -0.243 0.000 0.224 171 L C 0.407 176.940 176.870 -0.561 0.000 1.149 171 L CA 0.786 55.449 54.840 -0.295 0.000 0.816 171 L CB -0.264 41.549 42.059 -0.410 0.000 0.932 171 L HN 0.497 nan 8.230 nan 0.000 0.449 172 Y N -2.270 117.957 120.300 -0.123 0.000 2.617 172 Y HA 0.208 4.610 4.550 -0.246 0.000 0.328 172 Y C -0.369 175.106 175.900 -0.708 0.000 0.946 172 Y CA -1.051 56.799 58.100 -0.416 0.000 1.241 172 Y CB 0.105 38.412 38.460 -0.256 0.000 1.226 172 Y HN -0.057 nan 8.280 nan 0.000 0.582 173 Y N 0.372 120.333 120.300 -0.566 0.000 2.353 173 Y HA 0.369 4.772 4.550 -0.244 0.000 0.340 173 Y C -0.461 175.169 175.900 -0.450 0.000 0.972 173 Y CA -1.700 56.148 58.100 -0.420 0.000 1.157 173 Y CB 0.205 38.546 38.460 -0.198 0.000 1.157 173 Y HN 0.289 nan 8.280 nan 0.000 0.495 174 F N 4.096 123.738 119.950 -0.514 0.000 2.653 174 F HA 0.294 4.676 4.527 -0.241 0.000 0.304 174 F C 1.708 177.141 175.800 -0.612 0.000 1.092 174 F CA 0.132 57.868 58.000 -0.439 0.000 1.279 174 F CB 0.106 38.991 39.000 -0.191 0.000 1.044 174 F HN 0.898 nan 8.300 nan 0.000 0.564 175 G N 2.645 110.762 108.800 -1.137 0.000 2.634 175 G HA2 -0.494 3.320 3.960 -0.243 0.000 0.309 175 G HA3 -0.494 3.320 3.960 -0.243 0.000 0.309 175 G C 0.808 175.582 174.900 -0.209 0.000 1.265 175 G CA 0.991 45.689 45.100 -0.670 0.000 0.998 175 G HN 0.491 nan 8.290 nan 0.000 0.551 176 N N 1.035 119.679 118.700 -0.093 0.000 2.299 176 N HA 0.422 5.016 4.740 -0.243 0.000 0.187 176 N C 1.616 177.117 175.510 -0.015 0.000 1.099 176 N CA 1.561 54.593 53.050 -0.030 0.000 0.867 176 N CB 0.637 39.117 38.487 -0.012 0.000 0.974 176 N HN 2.241 nan 8.380 nan 0.000 0.477 177 G N -1.049 107.745 108.800 -0.009 0.000 2.260 177 G HA2 -0.174 3.640 3.960 -0.243 0.000 0.179 177 G HA3 -0.174 3.640 3.960 -0.243 0.000 0.179 177 G C -0.923 174.017 174.900 0.067 0.000 1.002 177 G CA -0.093 45.017 45.100 0.016 0.000 0.677 177 G HN 0.370 nan 8.290 nan 0.000 0.486 178 D N -0.429 120.011 120.400 0.067 0.000 2.277 178 D HA 0.544 5.038 4.640 -0.243 0.000 0.250 178 D C 1.081 177.537 176.300 0.259 0.000 1.032 178 D CA -0.663 53.404 54.000 0.112 0.000 0.947 178 D CB 0.973 41.796 40.800 0.039 0.000 1.159 178 D HN 0.041 nan 8.370 nan 0.000 0.460 179 F N 0.746 120.688 119.950 -0.012 0.000 2.134 179 F HA -0.243 4.140 4.527 -0.240 0.000 0.299 179 F C 2.241 178.045 175.800 0.006 0.000 1.097 179 F CA 0.752 58.751 58.000 -0.003 0.000 1.264 179 F CB -0.069 38.941 39.000 0.016 0.000 1.001 179 F HN 0.330 nan 8.300 nan 0.000 0.479 180 N N -0.072 118.769 118.700 0.235 0.000 2.205 180 N HA -0.207 4.387 4.740 -0.243 0.000 0.186 180 N C 1.492 176.969 175.510 -0.055 0.000 1.015 180 N CA 1.393 54.553 53.050 0.184 0.000 0.862 180 N CB -1.068 37.538 38.487 0.200 0.000 0.986 180 N HN 0.097 nan 8.380 nan 0.000 0.429 181 S N -0.183 115.506 115.700 -0.020 0.000 2.402 181 S HA 0.061 4.385 4.470 -0.243 0.000 0.229 181 S C 1.716 176.266 174.600 -0.083 0.000 1.021 181 S CA 0.779 58.937 58.200 -0.069 0.000 0.974 181 S CB -0.253 62.925 63.200 -0.037 0.000 0.800 181 S HN 0.380 nan 8.310 nan 0.000 0.484 182 M N 0.361 119.919 119.600 -0.069 0.000 2.388 182 M HA 0.148 4.482 4.480 -0.243 0.000 0.265 182 M C 1.666 177.878 176.300 -0.147 0.000 1.088 182 M CA 0.893 56.151 55.300 -0.070 0.000 1.134 182 M CB -0.231 32.321 32.600 -0.079 0.000 1.384 182 M HN 0.264 nan 8.290 nan 0.000 0.447 183 L N -0.211 120.892 121.223 -0.199 0.000 2.446 183 L HA -0.005 4.189 4.340 -0.243 0.000 0.219 183 L C 2.354 178.865 176.870 -0.597 0.000 1.116 183 L CA 0.446 55.142 54.840 -0.240 0.000 0.844 183 L CB -0.494 41.640 42.059 0.124 0.000 0.970 183 L HN 0.268 nan 8.230 nan 0.000 0.457 184 K N 1.749 121.607 120.400 -0.905 0.000 2.218 184 K HA -0.190 3.984 4.320 -0.243 0.000 0.205 184 K C 2.009 178.317 176.600 -0.487 0.000 1.046 184 K CA 1.331 56.971 56.287 -1.079 0.000 0.933 184 K CB -0.184 31.897 32.500 -0.698 0.000 0.728 184 K HN 0.483 nan 8.250 nan 0.000 0.454 185 I N -2.309 118.018 120.570 -0.406 0.000 2.700 185 I HA -0.223 3.801 4.170 -0.243 0.000 0.261 185 I C 0.907 176.951 176.117 -0.121 0.000 1.219 185 I CA 1.227 62.354 61.300 -0.287 0.000 1.463 185 I CB -0.510 37.282 38.000 -0.347 0.000 1.092 185 I HN 0.098 nan 8.210 nan 0.000 0.452 186 Y N 1.657 121.968 120.300 0.018 0.000 2.466 186 Y HA 0.069 4.471 4.550 -0.246 0.000 0.272 186 Y C 2.758 178.730 175.900 0.120 0.000 1.169 186 Y CA 0.061 58.216 58.100 0.091 0.000 1.285 186 Y CB 0.016 38.518 38.460 0.070 0.000 1.078 186 Y HN 0.302 nan 8.280 nan 0.000 0.523 187 S N 0.496 116.331 115.700 0.226 0.000 2.419 187 S HA -0.259 4.065 4.470 -0.243 0.000 0.235 187 S C 1.479 176.197 174.600 0.196 0.000 1.019 187 S CA 1.608 59.955 58.200 0.246 0.000 0.982 187 S CB -0.820 62.515 63.200 0.226 0.000 0.789 187 S HN 0.684 nan 8.310 nan 0.000 0.490 188 N N 1.749 120.544 118.700 0.158 0.000 2.520 188 N HA -0.103 4.491 4.740 -0.243 0.000 0.185 188 N C 0.630 176.232 175.510 0.154 0.000 1.068 188 N CA 0.803 53.926 53.050 0.123 0.000 0.911 188 N CB -0.989 37.560 38.487 0.104 0.000 0.961 188 N HN 0.469 nan 8.380 nan 0.000 0.446 189 N N 0.140 118.966 118.700 0.211 0.000 2.710 189 N HA -0.281 4.313 4.740 -0.243 0.000 0.249 189 N C -1.032 174.587 175.510 0.183 0.000 1.059 189 N CA 0.801 53.987 53.050 0.227 0.000 0.720 189 N CB -1.172 37.541 38.487 0.376 0.000 0.983 189 N HN 0.744 nan 8.380 nan 0.000 0.544 190 E N 0.353 120.647 120.200 0.156 0.000 2.376 190 E HA 0.111 4.315 4.350 -0.243 0.000 0.266 190 E C -0.089 176.564 176.600 0.088 0.000 1.009 190 E CA 0.031 56.504 56.400 0.122 0.000 0.902 190 E CB 0.491 30.248 29.700 0.096 0.000 0.972 190 E HN 0.286 nan 8.360 nan 0.000 0.439 191 R N 3.560 124.107 120.500 0.078 0.000 2.854 191 R HA 0.665 4.859 4.340 -0.243 0.000 0.271 191 R C -0.570 175.724 176.300 -0.010 0.000 0.996 191 R CA -0.771 55.354 56.100 0.042 0.000 0.961 191 R CB 1.492 31.847 30.300 0.091 0.000 1.182 191 R HN 0.572 nan 8.270 nan 0.000 0.479 192 I N -2.592 117.946 120.570 -0.054 0.000 2.918 192 I HA 0.340 4.364 4.170 -0.243 0.000 0.301 192 I C -1.178 174.926 176.117 -0.022 0.000 1.312 192 I CA -1.139 60.104 61.300 -0.094 0.000 1.007 192 I CB 2.274 40.093 38.000 -0.301 0.000 1.281 192 I HN 0.452 nan 8.210 nan 0.000 0.440 193 D N 3.319 123.744 120.400 0.042 0.000 2.401 193 D HA 0.096 4.590 4.640 -0.243 0.000 0.254 193 D C 0.899 177.348 176.300 0.248 0.000 1.192 193 D CA 0.375 54.443 54.000 0.115 0.000 0.885 193 D CB 1.516 42.380 40.800 0.107 0.000 1.147 193 D HN 0.626 nan 8.370 nan 0.000 0.478 194 S N 2.350 118.196 115.700 0.244 0.000 2.440 194 S HA -0.176 4.148 4.470 -0.243 0.000 0.240 194 S C 1.728 176.473 174.600 0.243 0.000 1.014 194 S CA 1.679 60.090 58.200 0.351 0.000 0.980 194 S CB -0.136 63.170 63.200 0.178 0.000 0.775 194 S HN 0.784 nan 8.310 nan 0.000 0.499 195 T N -1.267 113.388 114.554 0.169 0.000 3.069 195 T HA 0.232 4.436 4.350 -0.243 0.000 0.252 195 T C 0.686 175.449 174.700 0.106 0.000 1.053 195 T CA -0.250 61.897 62.100 0.078 0.000 0.964 195 T CB -0.021 68.880 68.868 0.055 0.000 1.005 195 T HN 0.288 nan 8.240 nan 0.000 0.532 196 Q N 1.126 121.064 119.800 0.230 0.000 2.268 196 Q HA 0.487 4.681 4.340 -0.243 0.000 0.289 196 Q C -0.857 175.344 176.000 0.336 0.000 0.893 196 Q CA -0.665 55.270 55.803 0.219 0.000 1.057 196 Q CB -0.044 28.796 28.738 0.171 0.000 1.173 196 Q HN 0.811 nan 8.270 nan 0.000 0.449 197 F N -2.540 117.442 119.950 0.054 0.000 2.842 197 F HA 0.474 4.864 4.527 -0.227 0.000 0.319 197 F C -1.510 174.338 175.800 0.079 0.000 1.159 197 F CA -1.314 56.699 58.000 0.022 0.000 0.902 197 F CB 0.956 39.938 39.000 -0.030 0.000 1.311 197 F HN 0.010 nan 8.300 nan 0.000 0.453 198 H N -0.470 118.546 119.070 -0.089 0.000 2.960 198 H HA 0.837 5.249 4.556 -0.240 0.000 0.338 198 H C -2.025 173.344 175.328 0.069 0.000 1.261 198 H CA -1.179 54.746 56.048 -0.205 0.000 1.136 198 H CB 1.507 31.210 29.762 -0.097 0.000 1.875 198 H HN 0.688 nan 8.280 nan 0.000 0.550 199 V N 1.557 121.551 119.914 0.132 0.000 2.459 199 V HA 0.236 4.210 4.120 -0.243 0.000 0.295 199 V C -0.581 175.630 176.094 0.194 0.000 1.029 199 V CA -0.711 61.673 62.300 0.141 0.000 0.874 199 V CB 1.550 33.452 31.823 0.131 0.000 0.985 199 V HN 0.694 nan 8.190 nan 0.000 0.438 200 D N 3.371 123.867 120.400 0.159 0.000 2.408 200 D HA 0.545 5.039 4.640 -0.243 0.000 0.243 200 D C -0.872 175.516 176.300 0.146 0.000 1.075 200 D CA -0.126 53.997 54.000 0.205 0.000 0.832 200 D CB 2.616 43.551 40.800 0.226 0.000 1.162 200 D HN 0.250 nan 8.370 nan 0.000 0.515 201 V N 1.184 121.188 119.914 0.149 0.000 2.555 201 V HA 0.516 4.490 4.120 -0.243 0.000 0.302 201 V C -0.016 176.160 176.094 0.137 0.000 1.038 201 V CA -0.591 61.757 62.300 0.080 0.000 0.887 201 V CB 2.026 33.839 31.823 -0.018 0.000 0.991 201 V HN 0.509 nan 8.190 nan 0.000 0.434 202 S N 5.371 121.120 115.700 0.081 0.000 2.605 202 S HA 0.785 5.109 4.470 -0.243 0.000 0.308 202 S C -0.881 173.747 174.600 0.048 0.000 1.113 202 S CA -0.583 57.678 58.200 0.100 0.000 1.049 202 S CB 0.665 63.901 63.200 0.059 0.000 1.001 202 S HN 0.694 nan 8.310 nan 0.000 0.480 203 I N 2.258 122.855 120.570 0.044 0.000 2.647 203 I HA 0.930 4.954 4.170 -0.243 0.000 0.295 203 I C -0.452 175.795 176.117 0.216 0.000 1.078 203 I CA -0.688 60.658 61.300 0.076 0.000 1.048 203 I CB 2.155 40.066 38.000 -0.148 0.000 1.239 203 I HN 0.667 nan 8.210 nan 0.000 0.421 204 S N 0.000 115.863 115.700 0.271 0.000 2.498 204 S HA 0.000 4.324 4.470 -0.243 0.000 0.327 204 S CA 0.000 58.293 58.200 0.155 0.000 1.107 204 S CB 0.000 63.239 63.200 0.064 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517