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 1sos_1_J DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.041 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 T N 0.348 114.933 114.554 0.051 0.000 3.014 2 T HA 0.219 4.569 4.350 -0.000 0.000 0.263 2 T C 0.584 175.342 174.700 0.096 0.000 1.078 2 T CA 1.463 63.606 62.100 0.071 0.000 1.135 2 T CB -0.227 68.680 68.868 0.065 0.000 0.895 2 T HN 0.525 nan 8.240 nan 0.000 0.480 3 K N -0.037 120.415 120.400 0.086 0.000 2.512 3 K HA 0.766 5.086 4.320 -0.000 0.000 0.263 3 K C -1.496 175.156 176.600 0.086 0.000 0.966 3 K CA -0.824 55.526 56.287 0.105 0.000 0.851 3 K CB 2.749 35.308 32.500 0.097 0.000 1.395 3 K HN 0.118 nan 8.250 nan 0.000 0.440 4 A N 0.716 123.607 122.820 0.119 0.000 2.609 4 A HA 0.797 5.116 4.320 -0.000 0.000 0.291 4 A C -1.817 175.861 177.584 0.157 0.000 1.096 4 A CA -0.709 51.396 52.037 0.114 0.000 0.684 4 A CB 2.014 21.057 19.000 0.072 0.000 1.282 4 A HN 0.398 nan 8.150 nan 0.000 0.412 5 V N -0.397 119.585 119.914 0.113 0.000 2.971 5 V HA 0.909 5.029 4.120 -0.000 0.000 0.309 5 V C -0.793 175.353 176.094 0.086 0.000 1.130 5 V CA 0.200 62.534 62.300 0.056 0.000 0.964 5 V CB 1.887 33.700 31.823 -0.016 0.000 1.029 5 V HN 2.314 nan 8.190 nan 0.000 0.427 6 A N 4.720 127.586 122.820 0.078 0.000 2.422 6 A HA 0.864 5.184 4.320 -0.000 0.000 0.302 6 A C -1.479 176.117 177.584 0.020 0.000 1.041 6 A CA -0.526 51.552 52.037 0.068 0.000 0.708 6 A CB 2.129 21.210 19.000 0.136 0.000 1.257 6 A HN 1.252 nan 8.150 nan 0.000 0.414 7 V N 3.029 122.947 119.914 0.007 0.000 2.350 7 V HA 0.364 4.484 4.120 -0.000 0.000 0.285 7 V C -0.920 175.172 176.094 -0.003 0.000 1.014 7 V CA -0.402 61.896 62.300 -0.004 0.000 0.831 7 V CB 1.014 32.832 31.823 -0.008 0.000 1.000 7 V HN 0.702 nan 8.190 nan 0.000 0.433 8 L N 6.306 127.528 121.223 -0.002 0.000 2.257 8 L HA 0.555 4.895 4.340 -0.000 0.000 0.290 8 L C 0.210 177.072 176.870 -0.013 0.000 1.044 8 L CA 0.405 55.243 54.840 -0.004 0.000 0.810 8 L CB 0.727 42.794 42.059 0.013 0.000 1.193 8 L HN 0.584 nan 8.230 nan 0.000 0.425 9 K N 1.532 121.921 120.400 -0.019 0.000 2.482 9 K HA 0.911 5.231 4.320 -0.000 0.000 0.257 9 K C -0.406 176.179 176.600 -0.024 0.000 0.969 9 K CA -0.978 55.298 56.287 -0.019 0.000 0.842 9 K CB 2.731 35.222 32.500 -0.016 0.000 1.359 9 K HN 0.660 nan 8.250 nan 0.000 0.441 10 G N -0.177 108.610 108.800 -0.021 0.000 2.687 10 G HA2 0.190 4.150 3.960 -0.000 0.000 0.291 10 G HA3 0.190 4.150 3.960 -0.000 0.000 0.291 10 G C -1.338 173.553 174.900 -0.015 0.000 1.420 10 G CA -0.630 44.457 45.100 -0.022 0.000 0.796 10 G HN 0.561 nan 8.290 nan 0.000 0.485 11 D N 0.886 121.279 120.400 -0.012 0.000 2.934 11 D HA 0.420 5.060 4.640 -0.000 0.000 0.237 11 D C 0.667 176.964 176.300 -0.004 0.000 1.158 11 D CA 0.858 54.854 54.000 -0.007 0.000 0.971 11 D CB 0.402 41.199 40.800 -0.005 0.000 1.123 11 D HN 0.793 nan 8.370 nan 0.000 0.467 12 G N 1.642 110.438 108.800 -0.006 0.000 2.316 12 G HA2 0.062 4.022 3.960 -0.000 0.000 0.296 12 G HA3 0.062 4.022 3.960 -0.000 0.000 0.296 12 G C -2.344 172.551 174.900 -0.008 0.000 1.399 12 G CA -0.781 44.317 45.100 -0.004 0.000 0.833 12 G HN -0.197 nan 8.290 nan 0.000 0.565 13 P HA -0.013 nan 4.420 nan 0.000 0.226 13 P C 0.697 177.986 177.300 -0.019 0.000 1.146 13 P CA 0.636 63.729 63.100 -0.012 0.000 0.773 13 P CB 0.127 31.821 31.700 -0.010 0.000 0.772 14 V N 2.144 122.044 119.914 -0.023 0.000 2.488 14 V HA 0.178 4.298 4.120 -0.000 0.000 0.277 14 V C 0.562 176.640 176.094 -0.028 0.000 1.046 14 V CA 0.105 62.384 62.300 -0.034 0.000 0.986 14 V CB 0.481 32.281 31.823 -0.040 0.000 0.989 14 V HN 0.288 nan 8.190 nan 0.000 0.475 15 Q N 3.739 123.521 119.800 -0.030 0.000 2.575 15 Q HA 0.863 5.203 4.340 -0.000 0.000 0.290 15 Q C -0.553 175.433 176.000 -0.024 0.000 0.963 15 Q CA -0.793 54.996 55.803 -0.023 0.000 0.783 15 Q CB 2.610 31.336 28.738 -0.019 0.000 1.467 15 Q HN 0.875 nan 8.270 nan 0.000 0.402 16 G N 0.345 109.134 108.800 -0.019 0.000 2.349 16 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 16 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 16 G C -1.874 173.013 174.900 -0.021 0.000 1.380 16 G CA -0.638 44.449 45.100 -0.022 0.000 0.811 16 G HN 0.450 nan 8.290 nan 0.000 0.519 17 I N 0.398 120.945 120.570 -0.038 0.000 2.619 17 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 17 I C -0.943 175.108 176.117 -0.110 0.000 1.100 17 I CA -0.895 60.371 61.300 -0.058 0.000 1.043 17 I CB 1.648 39.612 38.000 -0.060 0.000 1.239 17 I HN 0.311 nan 8.210 nan 0.000 0.420 18 I N 4.472 124.950 120.570 -0.152 0.000 2.582 18 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 18 I C -0.462 175.345 176.117 -0.517 0.000 1.066 18 I CA -0.694 60.423 61.300 -0.305 0.000 1.053 18 I CB 2.071 39.986 38.000 -0.142 0.000 1.241 18 I HN 0.511 nan 8.210 nan 0.000 0.421 19 N N 5.195 123.351 118.700 -0.905 0.000 2.405 19 N HA 0.667 5.407 4.740 -0.000 0.000 0.299 19 N C -1.240 173.564 175.510 -1.178 0.000 1.075 19 N CA -0.264 52.158 53.050 -1.047 0.000 0.884 19 N CB 1.504 39.017 38.487 -1.624 0.000 1.194 19 N HN 0.216 nan 8.380 nan 0.000 0.491 20 F N 0.135 119.868 119.950 -0.362 0.000 2.508 20 F HA 0.488 5.015 4.527 -0.000 0.000 0.325 20 F C 0.290 176.072 175.800 -0.030 0.000 1.090 20 F CA -0.742 57.180 58.000 -0.131 0.000 0.945 20 F CB 1.882 40.853 39.000 -0.048 0.000 1.156 20 F HN 0.336 nan 8.300 nan 0.000 0.463 21 E N 2.031 122.404 120.200 0.288 0.000 2.304 21 E HA 0.236 4.586 4.350 -0.000 0.000 0.277 21 E C -1.652 175.091 176.600 0.239 0.000 0.898 21 E CA -0.624 55.947 56.400 0.286 0.000 0.764 21 E CB 1.798 31.765 29.700 0.444 0.000 1.216 21 E HN 0.724 nan 8.360 nan 0.000 0.419 22 Q N 4.967 124.870 119.800 0.172 0.000 3.064 22 Q HA 0.223 4.563 4.340 -0.000 0.000 0.258 22 Q C -0.963 175.097 176.000 0.100 0.000 0.972 22 Q CA -0.488 55.395 55.803 0.133 0.000 0.761 22 Q CB 0.590 29.398 28.738 0.116 0.000 1.281 22 Q HN 0.328 nan 8.270 nan 0.000 0.455 23 K N 2.925 123.381 120.400 0.095 0.000 2.480 23 K HA 0.103 4.422 4.320 -0.000 0.000 0.241 23 K C -0.848 175.783 176.600 0.052 0.000 1.261 23 K CA 0.243 56.572 56.287 0.070 0.000 1.193 23 K CB 0.020 32.559 32.500 0.064 0.000 1.598 23 K HN 0.570 nan 8.250 nan 0.000 0.278 24 E N -0.424 119.805 120.200 0.049 0.000 4.236 24 E HA -0.066 4.284 4.350 -0.000 0.000 0.367 24 E C -0.013 176.609 176.600 0.036 0.000 1.096 24 E CA -0.146 56.276 56.400 0.037 0.000 0.849 24 E CB 0.067 29.787 29.700 0.033 0.000 1.173 24 E HN 0.228 nan 8.360 nan 0.000 0.561 25 S N 3.110 118.827 115.700 0.028 0.000 2.455 25 S HA -0.292 4.178 4.470 -0.000 0.000 0.252 25 S C 0.994 175.606 174.600 0.019 0.000 1.075 25 S CA 2.141 60.354 58.200 0.022 0.000 1.038 25 S CB -0.380 62.828 63.200 0.015 0.000 0.835 25 S HN 0.583 nan 8.310 nan 0.000 0.482 26 N N -0.120 118.593 118.700 0.022 0.000 2.550 26 N HA 0.298 5.038 4.740 -0.000 0.000 0.277 26 N C -0.346 175.182 175.510 0.029 0.000 1.595 26 N CA 0.221 53.282 53.050 0.018 0.000 0.888 26 N CB 0.209 38.699 38.487 0.005 0.000 1.424 26 N HN 0.273 nan 8.380 nan 0.000 0.501 27 G N 0.517 109.342 108.800 0.042 0.000 2.471 27 G HA2 0.512 4.472 3.960 -0.000 0.000 0.332 27 G HA3 0.512 4.472 3.960 -0.000 0.000 0.332 27 G C -2.612 172.328 174.900 0.067 0.000 1.176 27 G CA -1.498 43.632 45.100 0.050 0.000 0.949 27 G HN 0.103 nan 8.290 nan 0.000 0.488 28 P HA 0.056 nan 4.420 nan 0.000 0.263 28 P C -0.122 177.246 177.300 0.114 0.000 1.175 28 P CA 0.259 63.412 63.100 0.089 0.000 0.761 28 P CB 1.085 32.830 31.700 0.075 0.000 0.794 29 V N 3.107 123.108 119.914 0.146 0.000 2.448 29 V HA 0.365 4.485 4.120 -0.000 0.000 0.295 29 V C -0.168 176.059 176.094 0.222 0.000 1.025 29 V CA -0.892 61.526 62.300 0.197 0.000 0.859 29 V CB 1.247 33.206 31.823 0.227 0.000 0.988 29 V HN 0.342 nan 8.190 nan 0.000 0.431 30 K N 5.181 125.731 120.400 0.250 0.000 2.276 30 K HA 0.571 4.891 4.320 -0.000 0.000 0.283 30 K C -0.535 176.246 176.600 0.301 0.000 1.044 30 K CA -0.393 56.063 56.287 0.282 0.000 0.944 30 K CB 1.900 34.596 32.500 0.328 0.000 1.012 30 K HN 0.835 nan 8.250 nan 0.000 0.472 31 V N 3.228 123.257 119.914 0.193 0.000 2.407 31 V HA 0.680 4.800 4.120 -0.000 0.000 0.291 31 V C -1.473 174.652 176.094 0.053 0.000 1.018 31 V CA -0.488 61.748 62.300 -0.106 0.000 0.842 31 V CB 0.188 31.927 31.823 -0.140 0.000 0.996 31 V HN 0.914 nan 8.190 nan 0.000 0.426 32 W N 4.560 125.747 121.300 -0.188 0.000 2.992 32 W HA 1.050 5.710 4.660 -0.000 0.000 0.342 32 W C -0.168 176.267 176.519 -0.140 0.000 1.176 32 W CA -0.463 56.803 57.345 -0.132 0.000 1.118 32 W CB 1.214 30.621 29.460 -0.088 0.000 1.457 32 W HN 1.266 nan 8.180 nan 0.000 0.573 33 G N 0.226 109.012 108.800 -0.022 0.000 2.356 33 G HA2 0.432 4.392 3.960 -0.000 0.000 0.288 33 G HA3 0.432 4.392 3.960 -0.000 0.000 0.288 33 G C -1.693 173.182 174.900 -0.042 0.000 1.302 33 G CA -0.317 44.717 45.100 -0.109 0.000 0.887 33 G HN 1.238 nan 8.290 nan 0.000 0.521 34 S N -1.137 114.532 115.700 -0.052 0.000 2.541 34 S HA 0.844 5.314 4.470 -0.000 0.000 0.280 34 S C -0.926 173.639 174.600 -0.060 0.000 1.112 34 S CA -0.692 57.479 58.200 -0.047 0.000 0.925 34 S CB 1.291 64.480 63.200 -0.019 0.000 1.067 34 S HN 0.828 nan 8.310 nan 0.000 0.479 35 I N 3.857 124.383 120.570 -0.073 0.000 2.582 35 I HA 0.529 4.698 4.170 -0.000 0.000 0.292 35 I C -0.775 175.300 176.117 -0.070 0.000 1.066 35 I CA -0.831 60.428 61.300 -0.068 0.000 1.053 35 I CB 2.238 40.187 38.000 -0.086 0.000 1.241 35 I HN 0.594 nan 8.210 nan 0.000 0.421 36 K N 3.283 123.649 120.400 -0.058 0.000 2.443 36 K HA 0.721 5.041 4.320 -0.000 0.000 0.251 36 K C 0.274 176.841 176.600 -0.056 0.000 0.972 36 K CA -0.770 55.484 56.287 -0.054 0.000 0.833 36 K CB 1.928 34.407 32.500 -0.036 0.000 1.317 36 K HN 0.833 nan 8.250 nan 0.000 0.441 37 G N 0.661 109.429 108.800 -0.053 0.000 2.130 37 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 37 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 37 G C -0.375 174.488 174.900 -0.060 0.000 0.999 37 G CA -0.005 45.068 45.100 -0.044 0.000 0.686 37 G HN 0.359 nan 8.290 nan 0.000 0.515 38 L N 0.507 121.668 121.223 -0.103 0.000 2.387 38 L HA 0.640 4.980 4.340 -0.000 0.000 0.266 38 L C 1.141 177.976 176.870 -0.058 0.000 1.059 38 L CA -0.861 53.871 54.840 -0.180 0.000 0.801 38 L CB 1.195 43.001 42.059 -0.421 0.000 1.223 38 L HN 0.131 nan 8.230 nan 0.000 0.456 39 T N -0.030 114.566 114.554 0.069 0.000 2.882 39 T HA 0.066 4.416 4.350 -0.000 0.000 0.287 39 T C 0.001 174.813 174.700 0.187 0.000 1.014 39 T CA -0.558 61.619 62.100 0.129 0.000 1.049 39 T CB 0.959 69.920 68.868 0.154 0.000 1.001 39 T HN 0.489 nan 8.240 nan 0.000 0.525 40 E N 0.648 120.913 120.200 0.108 0.000 2.414 40 E HA 0.349 4.699 4.350 -0.000 0.000 0.263 40 E C 0.598 177.266 176.600 0.113 0.000 1.000 40 E CA 0.638 57.092 56.400 0.090 0.000 0.914 40 E CB 0.038 29.767 29.700 0.048 0.000 0.948 40 E HN 0.906 nan 8.360 nan 0.000 0.444 41 G N 2.792 111.656 108.800 0.107 0.000 2.306 41 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.262 41 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.262 41 G C -1.098 173.857 174.900 0.092 0.000 1.263 41 G CA -0.449 44.690 45.100 0.065 0.000 1.088 41 G HN 0.530 nan 8.290 nan 0.000 0.489 42 L N 1.191 122.396 121.223 -0.030 0.000 2.322 42 L HA 0.663 5.003 4.340 -0.000 0.000 0.279 42 L C -0.076 176.661 176.870 -0.221 0.000 1.036 42 L CA -0.864 53.963 54.840 -0.023 0.000 0.807 42 L CB 1.607 43.654 42.059 -0.020 0.000 1.226 42 L HN 0.600 nan 8.230 nan 0.000 0.433 43 H N 1.289 120.383 119.070 0.039 0.000 2.856 43 H HA 0.220 4.775 4.556 -0.000 0.000 0.355 43 H C -0.159 175.222 175.328 0.088 0.000 1.079 43 H CA -0.674 55.414 56.048 0.068 0.000 1.240 43 H CB 2.206 32.007 29.762 0.064 0.000 1.701 43 H HN 0.769 nan 8.280 nan 0.000 0.527 44 G N 1.707 110.601 108.800 0.157 0.000 2.432 44 G HA2 0.198 4.158 3.960 -0.000 0.000 0.239 44 G HA3 0.198 4.158 3.960 -0.000 0.000 0.239 44 G C -1.003 173.941 174.900 0.073 0.000 1.291 44 G CA 0.143 45.267 45.100 0.040 0.000 0.863 44 G HN 0.337 nan 8.290 nan 0.000 0.560 45 F N 2.111 121.907 119.950 -0.257 0.000 2.536 45 F HA 0.592 5.119 4.527 -0.000 0.000 0.322 45 F C -0.275 175.449 175.800 -0.128 0.000 1.144 45 F CA -0.953 56.984 58.000 -0.105 0.000 0.924 45 F CB 1.498 40.506 39.000 0.013 0.000 1.181 45 F HN 0.660 nan 8.300 nan 0.000 0.438 46 H N 2.587 121.635 119.070 -0.038 0.000 3.037 46 H HA 0.574 5.130 4.556 -0.000 0.000 0.355 46 H C -1.499 173.801 175.328 -0.047 0.000 1.263 46 H CA -1.368 54.635 56.048 -0.077 0.000 1.129 46 H CB 1.907 31.556 29.762 -0.189 0.000 1.861 46 H HN 0.263 nan 8.280 nan 0.000 0.546 47 V N 2.710 122.677 119.914 0.088 0.000 2.364 47 V HA 0.129 4.249 4.120 -0.000 0.000 0.272 47 V C 0.195 176.403 176.094 0.191 0.000 1.036 47 V CA -0.351 61.995 62.300 0.077 0.000 0.880 47 V CB 0.185 32.015 31.823 0.011 0.000 0.991 47 V HN 0.692 nan 8.190 nan 0.000 0.460 48 H N 2.565 121.658 119.070 0.038 0.000 2.499 48 H HA 0.229 4.785 4.556 -0.000 0.000 0.352 48 H C 0.851 176.113 175.328 -0.109 0.000 1.237 48 H CA -0.441 55.636 56.048 0.049 0.000 1.343 48 H CB 2.116 31.919 29.762 0.069 0.000 1.578 48 H HN 0.701 nan 8.280 nan 0.000 0.577 49 E N 1.166 121.273 120.200 -0.154 0.000 2.110 49 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 49 E C -0.502 175.743 176.600 -0.593 0.000 0.988 49 E CA 1.056 57.154 56.400 -0.502 0.000 0.804 49 E CB 0.310 29.448 29.700 -0.935 0.000 0.745 49 E HN 0.235 nan 8.360 nan 0.000 0.458 50 F N -1.596 118.352 119.950 -0.003 0.000 2.538 50 F HA 0.456 4.983 4.527 -0.000 0.000 0.325 50 F C 0.986 176.761 175.800 -0.043 0.000 1.066 50 F CA -0.898 57.083 58.000 -0.033 0.000 0.946 50 F CB 1.710 40.705 39.000 -0.009 0.000 1.199 50 F HN -0.193 nan 8.300 nan 0.000 0.473 51 G N -0.063 108.825 108.800 0.147 0.000 3.591 51 G HA2 0.004 3.964 3.960 -0.000 0.000 0.282 51 G HA3 0.004 3.964 3.960 -0.000 0.000 0.282 51 G C -0.301 174.632 174.900 0.055 0.000 1.238 51 G CA -0.124 45.007 45.100 0.051 0.000 0.993 51 G HN 0.524 nan 8.290 nan 0.000 0.542 52 D N 0.890 121.349 120.400 0.098 0.000 2.517 52 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 52 D C -0.094 176.223 176.300 0.030 0.000 1.158 52 D CA -0.150 53.873 54.000 0.039 0.000 0.992 52 D CB -0.352 40.456 40.800 0.013 0.000 1.058 52 D HN 0.213 nan 8.370 nan 0.000 0.516 53 N N 1.614 120.320 118.700 0.010 0.000 3.170 53 N HA 0.079 4.819 4.740 -0.000 0.000 0.305 53 N C 0.821 176.327 175.510 -0.007 0.000 1.499 53 N CA -0.221 52.830 53.050 0.000 0.000 1.110 53 N CB 0.994 39.475 38.487 -0.010 0.000 1.390 53 N HN 0.084 nan 8.380 nan 0.000 0.508 54 T N -0.260 114.289 114.554 -0.007 0.000 2.901 54 T HA 0.070 4.420 4.350 -0.000 0.000 0.252 54 T C 1.313 176.006 174.700 -0.011 0.000 1.035 54 T CA 0.484 62.576 62.100 -0.013 0.000 1.142 54 T CB 0.179 69.035 68.868 -0.021 0.000 0.869 54 T HN 0.357 nan 8.240 nan 0.000 0.442 55 A N 0.974 123.789 122.820 -0.008 0.000 3.181 55 A HA 0.653 4.973 4.320 -0.000 0.000 0.293 55 A C 1.195 178.776 177.584 -0.005 0.000 1.346 55 A CA 0.249 52.282 52.037 -0.006 0.000 1.018 55 A CB -1.185 17.814 19.000 -0.003 0.000 1.093 55 A HN 0.646 nan 8.150 nan 0.000 0.629 56 G N -0.627 108.168 108.800 -0.009 0.000 2.547 56 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.271 56 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.271 56 G C 1.119 176.006 174.900 -0.021 0.000 1.209 56 G CA 0.122 45.212 45.100 -0.016 0.000 0.959 56 G HN 0.795 nan 8.290 nan 0.000 0.563 57 c N 0.372 118.950 118.600 -0.036 0.000 2.450 57 c HA 0.116 4.686 4.570 -0.000 0.000 0.279 57 c C 3.220 177.284 174.090 -0.044 0.000 1.335 57 c CA 2.050 58.340 56.329 -0.066 0.000 1.749 57 c CB -1.551 40.896 42.510 -0.104 0.000 1.963 57 c HN 0.859 nan 8.230 nan 0.000 0.501 58 T N 1.745 116.293 114.554 -0.011 0.000 2.720 58 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 58 T C 1.731 176.464 174.700 0.055 0.000 1.037 58 T CA 1.995 64.109 62.100 0.023 0.000 1.144 58 T CB -0.479 68.402 68.868 0.022 0.000 0.864 58 T HN 0.730 nan 8.240 nan 0.000 0.444 59 S N 1.548 117.275 115.700 0.046 0.000 2.653 59 S HA 0.259 4.729 4.470 -0.000 0.000 0.233 59 S C 2.025 176.718 174.600 0.156 0.000 0.970 59 S CA 0.383 58.626 58.200 0.073 0.000 0.947 59 S CB -0.450 62.765 63.200 0.026 0.000 0.771 59 S HN 0.546 nan 8.310 nan 0.000 0.538 60 A N 1.320 124.225 122.820 0.142 0.000 2.119 60 A HA 0.517 4.837 4.320 -0.000 0.000 0.216 60 A C 1.532 179.293 177.584 0.296 0.000 1.152 60 A CA 0.584 52.731 52.037 0.184 0.000 0.708 60 A CB -1.032 17.996 19.000 0.045 0.000 0.805 60 A HN 1.318 nan 8.150 nan 0.000 0.460 61 G N -0.919 108.074 108.800 0.321 0.000 2.632 61 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.224 61 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.224 61 G C -2.638 172.361 174.900 0.165 0.000 1.341 61 G CA -0.240 45.029 45.100 0.280 0.000 0.880 61 G HN 0.478 nan 8.290 nan 0.000 0.566 62 P HA 0.327 nan 4.420 nan 0.000 0.306 62 P C -0.190 176.895 177.300 -0.358 0.000 1.309 62 P CA -0.469 62.505 63.100 -0.209 0.000 0.759 62 P CB 0.467 32.044 31.700 -0.206 0.000 1.314 63 H N -1.386 117.344 119.070 -0.567 0.000 2.815 63 H HA 0.096 4.652 4.556 -0.000 0.000 0.350 63 H C -0.017 175.096 175.328 -0.358 0.000 1.080 63 H CA -0.637 55.079 56.048 -0.553 0.000 1.433 63 H CB -0.034 29.367 29.762 -0.601 0.000 1.432 63 H HN 0.261 nan 8.280 nan 0.000 0.592 64 F N 3.218 123.037 119.950 -0.219 0.000 2.533 64 F HA 0.020 4.547 4.527 -0.000 0.000 0.378 64 F C 0.050 175.734 175.800 -0.194 0.000 1.070 64 F CA -0.515 57.354 58.000 -0.219 0.000 1.172 64 F CB -0.063 38.831 39.000 -0.177 0.000 1.085 64 F HN 0.469 nan 8.300 nan 0.000 0.552 65 N N 7.860 126.243 118.700 -0.528 0.000 2.733 65 N HA 0.337 5.077 4.740 -0.000 0.000 0.271 65 N C -2.085 173.171 175.510 -0.423 0.000 1.720 65 N CA -1.616 51.170 53.050 -0.440 0.000 0.803 65 N CB 0.570 38.902 38.487 -0.259 0.000 1.208 65 N HN 0.219 nan 8.380 nan 0.000 0.498 66 P HA -0.059 nan 4.420 nan 0.000 0.217 66 P C 0.659 177.860 177.300 -0.164 0.000 1.148 66 P CA 1.161 64.072 63.100 -0.315 0.000 0.828 66 P CB 0.368 31.870 31.700 -0.331 0.000 0.783 67 L N -2.398 118.718 121.223 -0.178 0.000 2.700 67 L HA 0.223 4.563 4.340 -0.000 0.000 0.234 67 L C 0.393 177.228 176.870 -0.057 0.000 1.156 67 L CA -0.129 54.658 54.840 -0.088 0.000 0.946 67 L CB -0.532 41.478 42.059 -0.082 0.000 1.216 67 L HN -0.170 nan 8.230 nan 0.000 0.493 68 S N 0.688 116.356 115.700 -0.053 0.000 3.521 68 S HA -0.159 4.311 4.470 -0.000 0.000 0.362 68 S C 0.721 175.322 174.600 0.001 0.000 1.044 68 S CA 0.647 58.838 58.200 -0.016 0.000 1.091 68 S CB -1.239 61.952 63.200 -0.015 0.000 0.908 68 S HN 0.437 nan 8.310 nan 0.000 0.473 69 R N 1.089 121.591 120.500 0.004 0.000 2.580 69 R HA 0.477 4.817 4.340 -0.000 0.000 0.267 69 R C 0.763 177.044 176.300 -0.031 0.000 1.125 69 R CA -0.310 55.771 56.100 -0.031 0.000 1.188 69 R CB 0.408 30.663 30.300 -0.076 0.000 1.155 69 R HN 0.325 nan 8.270 nan 0.000 0.586 70 K N 0.168 120.491 120.400 -0.128 0.000 2.132 70 K HA 0.178 4.498 4.320 -0.000 0.000 0.241 70 K C -0.213 176.117 176.600 -0.451 0.000 1.000 70 K CA -0.701 55.481 56.287 -0.174 0.000 0.911 70 K CB 0.754 33.202 32.500 -0.086 0.000 1.093 70 K HN 0.432 nan 8.250 nan 0.000 0.460 71 H N -0.835 117.902 119.070 -0.555 0.000 2.707 71 H HA 0.373 4.929 4.556 -0.000 0.000 0.359 71 H C -0.105 175.053 175.328 -0.283 0.000 1.113 71 H CA 0.922 56.612 56.048 -0.596 0.000 1.422 71 H CB 0.848 30.477 29.762 -0.222 0.000 1.443 71 H HN 0.665 nan 8.280 nan 0.000 0.591 72 G N 1.247 109.603 108.800 -0.741 0.000 2.645 72 G HA2 0.474 4.434 3.960 -0.000 0.000 0.292 72 G HA3 0.474 4.434 3.960 -0.000 0.000 0.292 72 G C -0.456 174.190 174.900 -0.422 0.000 1.415 72 G CA -0.471 44.384 45.100 -0.408 0.000 0.785 72 G HN 0.896 nan 8.290 nan 0.000 0.483 73 G N -0.937 107.748 108.800 -0.191 0.000 2.588 73 G HA2 0.575 4.535 3.960 -0.000 0.000 0.281 73 G HA3 0.575 4.535 3.960 -0.000 0.000 0.281 73 G C -1.052 173.798 174.900 -0.084 0.000 1.236 73 G CA -0.710 44.327 45.100 -0.106 0.000 0.969 73 G HN 0.409 nan 8.290 nan 0.000 0.504 74 P HA 0.082 nan 4.420 nan 0.000 0.227 74 P C 0.996 178.294 177.300 -0.004 0.000 1.161 74 P CA 0.737 63.835 63.100 -0.004 0.000 0.788 74 P CB 0.362 32.092 31.700 0.049 0.000 0.822 75 K N -0.064 120.334 120.400 -0.004 0.000 2.525 75 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 75 K C 0.264 176.852 176.600 -0.019 0.000 1.029 75 K CA 0.345 56.630 56.287 -0.004 0.000 1.029 75 K CB -0.460 32.042 32.500 0.003 0.000 0.814 75 K HN 0.197 nan 8.250 nan 0.000 0.503 76 D N -0.348 120.028 120.400 -0.041 0.000 2.340 76 D HA 0.022 4.662 4.640 -0.000 0.000 0.251 76 D C 0.954 177.224 176.300 -0.050 0.000 1.080 76 D CA -0.311 53.658 54.000 -0.051 0.000 0.971 76 D CB 1.051 41.804 40.800 -0.079 0.000 1.137 76 D HN -0.016 nan 8.370 nan 0.000 0.475 77 E N -0.039 120.133 120.200 -0.046 0.000 2.046 77 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 77 E C -0.131 176.433 176.600 -0.058 0.000 0.982 77 E CA 0.704 57.079 56.400 -0.041 0.000 0.800 77 E CB 0.313 29.994 29.700 -0.032 0.000 0.756 77 E HN 0.293 nan 8.360 nan 0.000 0.449 78 E N 0.539 120.693 120.200 -0.077 0.000 2.055 78 E HA 0.190 4.540 4.350 -0.000 0.000 0.274 78 E C -1.272 175.232 176.600 -0.160 0.000 0.949 78 E CA -0.391 55.948 56.400 -0.102 0.000 0.775 78 E CB 0.474 30.121 29.700 -0.088 0.000 1.097 78 E HN 0.181 nan 8.360 nan 0.000 0.404 79 R N 1.535 121.922 120.500 -0.188 0.000 2.728 79 R HA 0.437 4.777 4.340 -0.000 0.000 0.274 79 R C -1.217 174.950 176.300 -0.221 0.000 1.032 79 R CA -0.855 55.077 56.100 -0.279 0.000 0.866 79 R CB 0.201 30.367 30.300 -0.222 0.000 1.263 79 R HN 0.392 nan 8.270 nan 0.000 0.475 80 H N -0.190 118.786 119.070 -0.156 0.000 2.582 80 H HA 0.184 4.740 4.556 -0.000 0.000 0.345 80 H C 0.805 176.010 175.328 -0.205 0.000 1.104 80 H CA -0.558 55.391 56.048 -0.166 0.000 1.390 80 H CB 1.526 31.233 29.762 -0.091 0.000 1.461 80 H HN 0.305 nan 8.280 nan 0.000 0.551 81 V N 2.695 122.494 119.914 -0.190 0.000 2.546 81 V HA -0.206 3.914 4.120 -0.000 0.000 0.254 81 V C 2.093 178.147 176.094 -0.066 0.000 1.076 81 V CA 2.313 64.469 62.300 -0.240 0.000 1.087 81 V CB -0.569 30.885 31.823 -0.616 0.000 0.674 81 V HN 1.064 nan 8.190 nan 0.000 0.470 82 G N -0.759 108.027 108.800 -0.022 0.000 3.383 82 G HA2 0.034 3.994 3.960 -0.000 0.000 0.251 82 G HA3 0.034 3.994 3.960 -0.000 0.000 0.251 82 G C -0.143 174.751 174.900 -0.011 0.000 1.203 82 G CA -0.211 44.920 45.100 0.052 0.000 0.852 82 G HN 0.406 nan 8.290 nan 0.000 0.531 83 D N 0.773 121.162 120.400 -0.019 0.000 2.428 83 D HA 0.287 4.927 4.640 -0.000 0.000 0.221 83 D C 0.410 176.755 176.300 0.075 0.000 1.123 83 D CA -0.398 53.592 54.000 -0.016 0.000 0.869 83 D CB 1.863 42.562 40.800 -0.169 0.000 1.032 83 D HN -0.108 nan 8.370 nan 0.000 0.506 84 L N 1.678 123.010 121.223 0.181 0.000 2.741 84 L HA 0.293 4.633 4.340 -0.000 0.000 0.237 84 L C 1.557 178.578 176.870 0.251 0.000 1.178 84 L CA 0.073 55.043 54.840 0.217 0.000 0.973 84 L CB -0.418 41.804 42.059 0.271 0.000 1.255 84 L HN 0.625 nan 8.230 nan 0.000 0.498 85 G N 0.161 109.098 108.800 0.227 0.000 2.514 85 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 85 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 85 G C 0.114 175.142 174.900 0.213 0.000 1.150 85 G CA -0.230 44.984 45.100 0.190 0.000 0.959 85 G HN 0.261 nan 8.290 nan 0.000 0.556 86 N N 0.136 118.928 118.700 0.154 0.000 2.238 86 N HA 0.594 5.334 4.740 -0.000 0.000 0.302 86 N C -0.191 175.353 175.510 0.058 0.000 1.072 86 N CA 0.291 53.414 53.050 0.122 0.000 0.792 86 N CB 2.304 40.841 38.487 0.083 0.000 1.425 86 N HN 1.273 nan 8.380 nan 0.000 0.478 87 V N -0.911 119.005 119.914 0.003 0.000 2.630 87 V HA 0.669 4.789 4.120 -0.000 0.000 0.305 87 V C 0.329 176.421 176.094 -0.004 0.000 1.046 87 V CA -0.445 61.787 62.300 -0.114 0.000 0.934 87 V CB 1.476 33.068 31.823 -0.385 0.000 1.003 87 V HN 0.515 nan 8.190 nan 0.000 0.451 88 T N 3.550 118.097 114.554 -0.012 0.000 2.882 88 T HA 0.744 5.094 4.350 -0.000 0.000 0.287 88 T C 0.108 174.819 174.700 0.019 0.000 0.992 88 T CA 0.204 62.324 62.100 0.033 0.000 1.076 88 T CB 1.404 70.280 68.868 0.014 0.000 0.961 88 T HN 1.380 nan 8.240 nan 0.000 0.490 89 A N 2.738 125.592 122.820 0.057 0.000 2.331 89 A HA 0.653 4.973 4.320 -0.000 0.000 0.320 89 A C -0.057 177.538 177.584 0.019 0.000 1.138 89 A CA -1.042 50.999 52.037 0.008 0.000 0.790 89 A CB 0.590 19.579 19.000 -0.018 0.000 1.206 89 A HN 0.888 nan 8.150 nan 0.000 0.470 90 D N 1.359 121.759 120.400 -0.000 0.000 2.414 90 D HA 0.076 4.716 4.640 -0.000 0.000 0.251 90 D C 1.178 177.482 176.300 0.008 0.000 1.252 90 D CA -0.316 53.687 54.000 0.004 0.000 0.999 90 D CB 0.487 41.285 40.800 -0.004 0.000 1.093 90 D HN 0.530 nan 8.370 nan 0.000 0.515 91 K N -0.304 120.101 120.400 0.008 0.000 2.117 91 K HA -0.257 4.063 4.320 -0.000 0.000 0.215 91 K C 0.014 176.618 176.600 0.007 0.000 1.053 91 K CA 2.053 58.345 56.287 0.009 0.000 0.935 91 K CB -0.453 32.050 32.500 0.006 0.000 0.719 91 K HN 0.737 nan 8.250 nan 0.000 0.460 92 D N -0.897 119.504 120.400 0.001 0.000 2.973 92 D HA 0.116 4.756 4.640 -0.000 0.000 0.263 92 D C 0.443 176.737 176.300 -0.010 0.000 1.266 92 D CA 0.210 54.208 54.000 -0.003 0.000 0.975 92 D CB 0.211 41.009 40.800 -0.004 0.000 1.032 92 D HN 0.413 nan 8.370 nan 0.000 0.510 93 G N 0.764 109.559 108.800 -0.009 0.000 2.475 93 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.321 93 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.321 93 G C 0.385 175.257 174.900 -0.048 0.000 0.922 93 G CA 0.431 45.516 45.100 -0.026 0.000 0.843 93 G HN 0.466 nan 8.290 nan 0.000 0.511 94 V N -0.091 119.800 119.914 -0.040 0.000 2.472 94 V HA 0.744 4.864 4.120 -0.000 0.000 0.290 94 V C 0.502 176.562 176.094 -0.057 0.000 1.037 94 V CA -0.258 62.014 62.300 -0.048 0.000 0.908 94 V CB 1.722 33.526 31.823 -0.032 0.000 0.985 94 V HN 0.800 nan 8.190 nan 0.000 0.454 95 A N 3.251 126.024 122.820 -0.080 0.000 2.319 95 A HA 0.692 5.012 4.320 -0.000 0.000 0.310 95 A C -0.819 176.708 177.584 -0.096 0.000 1.152 95 A CA -0.541 51.439 52.037 -0.096 0.000 0.783 95 A CB 0.654 19.567 19.000 -0.146 0.000 1.184 95 A HN 0.848 nan 8.150 nan 0.000 0.474 96 D N 1.818 122.174 120.400 -0.075 0.000 2.427 96 D HA 0.426 5.066 4.640 -0.000 0.000 0.226 96 D C -0.314 175.941 176.300 -0.074 0.000 1.076 96 D CA 0.062 54.029 54.000 -0.055 0.000 0.849 96 D CB 1.449 42.236 40.800 -0.022 0.000 1.052 96 D HN 0.275 nan 8.370 nan 0.000 0.515 97 V N 2.384 122.231 119.914 -0.112 0.000 2.555 97 V HA 0.356 4.475 4.120 -0.000 0.000 0.286 97 V C 0.243 176.324 176.094 -0.021 0.000 1.044 97 V CA 0.160 62.365 62.300 -0.159 0.000 1.026 97 V CB 1.296 32.927 31.823 -0.320 0.000 0.981 97 V HN 0.528 nan 8.190 nan 0.000 0.480 98 S N 5.509 121.203 115.700 -0.010 0.000 2.609 98 S HA 0.613 5.083 4.470 -0.000 0.000 0.250 98 S C -0.692 173.936 174.600 0.046 0.000 1.112 98 S CA -0.355 57.879 58.200 0.056 0.000 1.102 98 S CB 0.720 63.942 63.200 0.037 0.000 1.124 98 S HN 0.529 nan 8.310 nan 0.000 0.460 99 I N 1.974 122.596 120.570 0.087 0.000 2.892 99 I HA 0.549 4.719 4.170 -0.000 0.000 0.306 99 I C -0.320 175.874 176.117 0.129 0.000 1.078 99 I CA -0.673 60.691 61.300 0.107 0.000 1.032 99 I CB 2.365 40.460 38.000 0.159 0.000 1.229 99 I HN 0.459 nan 8.210 nan 0.000 0.435 100 E N 2.989 123.260 120.200 0.118 0.000 2.283 100 E HA 0.339 4.689 4.350 -0.000 0.000 0.258 100 E C -1.889 174.782 176.600 0.119 0.000 0.893 100 E CA -0.491 55.983 56.400 0.122 0.000 0.798 100 E CB 1.798 31.551 29.700 0.089 0.000 1.242 100 E HN 0.546 nan 8.360 nan 0.000 0.414 101 D N 1.268 121.754 120.400 0.143 0.000 2.350 101 D HA 0.422 5.061 4.640 -0.000 0.000 0.238 101 D C -0.999 175.371 176.300 0.116 0.000 0.989 101 D CA -0.530 53.546 54.000 0.126 0.000 0.921 101 D CB 1.559 42.449 40.800 0.150 0.000 1.297 101 D HN 0.234 nan 8.370 nan 0.000 0.490 102 S N 1.262 117.019 115.700 0.094 0.000 2.526 102 S HA 0.358 4.828 4.470 -0.000 0.000 0.220 102 S C 0.039 174.693 174.600 0.090 0.000 1.159 102 S CA -0.363 57.890 58.200 0.088 0.000 1.196 102 S CB 0.467 63.708 63.200 0.068 0.000 1.225 102 S HN 0.422 nan 8.310 nan 0.000 0.432 103 V N 0.002 119.981 119.914 0.108 0.000 3.119 103 V HA 0.417 4.537 4.120 -0.000 0.000 0.245 103 V C 0.236 176.430 176.094 0.168 0.000 1.598 103 V CA -0.003 62.377 62.300 0.134 0.000 1.116 103 V CB -0.341 31.525 31.823 0.072 0.000 0.981 103 V HN 0.675 nan 8.190 nan 0.000 0.430 104 I N 1.431 122.081 120.570 0.132 0.000 2.836 104 I HA 0.650 4.820 4.170 -0.000 0.000 0.285 104 I C 0.140 176.345 176.117 0.147 0.000 1.174 104 I CA 0.783 62.171 61.300 0.147 0.000 1.405 104 I CB 1.056 39.124 38.000 0.113 0.000 1.385 104 I HN 0.249 nan 8.210 nan 0.000 0.594 105 S N 3.462 119.241 115.700 0.133 0.000 2.638 105 S HA 0.608 5.078 4.470 -0.000 0.000 0.274 105 S C 0.117 174.734 174.600 0.028 0.000 1.157 105 S CA -0.916 57.340 58.200 0.093 0.000 0.826 105 S CB 1.763 65.024 63.200 0.102 0.000 1.139 105 S HN 0.750 nan 8.310 nan 0.000 0.474 106 L N 1.149 122.383 121.223 0.018 0.000 2.642 106 L HA 0.353 4.693 4.340 -0.000 0.000 0.233 106 L C 0.499 177.366 176.870 -0.005 0.000 1.077 106 L CA 0.027 54.854 54.840 -0.022 0.000 0.879 106 L CB 0.416 42.476 42.059 0.001 0.000 1.151 106 L HN 0.387 nan 8.230 nan 0.000 0.495 107 S N -0.553 115.157 115.700 0.016 0.000 2.722 107 S HA 0.784 5.254 4.470 -0.000 0.000 0.292 107 S C 0.338 174.948 174.600 0.016 0.000 1.135 107 S CA 0.045 58.254 58.200 0.014 0.000 1.003 107 S CB 1.830 65.040 63.200 0.017 0.000 1.067 107 S HN 0.394 nan 8.310 nan 0.000 0.546 108 G N 1.055 109.860 108.800 0.009 0.000 2.725 108 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 108 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 108 G C -0.638 174.281 174.900 0.030 0.000 1.357 108 G CA 0.016 45.116 45.100 -0.001 0.000 0.866 108 G HN 0.664 nan 8.290 nan 0.000 0.548 109 D N -0.312 120.104 120.400 0.028 0.000 2.340 109 D HA 0.185 4.825 4.640 -0.000 0.000 0.220 109 D C 1.361 177.857 176.300 0.326 0.000 1.039 109 D CA 0.763 54.836 54.000 0.122 0.000 0.866 109 D CB -0.016 40.841 40.800 0.096 0.000 0.913 109 D HN 0.590 nan 8.370 nan 0.000 0.523 110 H N -0.714 118.438 119.070 0.136 0.000 2.469 110 H HA 0.237 4.793 4.556 -0.000 0.000 0.286 110 H C 0.227 175.682 175.328 0.211 0.000 1.106 110 H CA -0.523 55.673 56.048 0.247 0.000 1.055 110 H CB 0.581 30.424 29.762 0.135 0.000 1.618 110 H HN -0.074 nan 8.280 nan 0.000 0.559 111 S N 1.631 117.442 115.700 0.186 0.000 2.549 111 S HA 0.042 4.512 4.470 -0.000 0.000 0.283 111 S C 1.387 175.896 174.600 -0.151 0.000 1.320 111 S CA -0.653 57.557 58.200 0.016 0.000 1.058 111 S CB 0.256 63.443 63.200 -0.021 0.000 0.882 111 S HN 0.560 nan 8.310 nan 0.000 0.498 112 I N 3.203 123.639 120.570 -0.225 0.000 3.883 112 I HA 0.404 4.574 4.170 -0.000 0.000 0.326 112 I C 0.029 175.921 176.117 -0.375 0.000 1.283 112 I CA -0.329 60.728 61.300 -0.405 0.000 1.161 112 I CB -0.095 37.667 38.000 -0.396 0.000 1.012 112 I HN 0.443 nan 8.210 nan 0.000 0.421 113 I N 3.085 123.495 120.570 -0.268 0.000 2.588 113 I HA 0.255 4.425 4.170 -0.000 0.000 0.283 113 I C 1.473 177.483 176.117 -0.178 0.000 1.119 113 I CA 0.973 62.153 61.300 -0.201 0.000 1.419 113 I CB 0.703 38.627 38.000 -0.126 0.000 1.394 113 I HN 0.487 nan 8.210 nan 0.000 0.562 114 G N 4.553 113.268 108.800 -0.142 0.000 2.157 114 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 114 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 114 G C 0.296 175.122 174.900 -0.123 0.000 0.979 114 G CA -0.193 44.844 45.100 -0.106 0.000 0.650 114 G HN 0.624 nan 8.290 nan 0.000 0.529 115 R N -0.853 119.534 120.500 -0.188 0.000 3.006 115 R HA 0.745 5.085 4.340 -0.000 0.000 0.235 115 R C -0.443 175.780 176.300 -0.128 0.000 1.362 115 R CA -0.407 55.577 56.100 -0.194 0.000 1.067 115 R CB 0.809 30.885 30.300 -0.374 0.000 1.396 115 R HN 0.105 nan 8.270 nan 0.000 0.504 116 T N 1.417 115.919 114.554 -0.086 0.000 2.824 116 T HA 0.359 4.709 4.350 -0.000 0.000 0.280 116 T C -1.085 173.577 174.700 -0.062 0.000 0.995 116 T CA -0.572 61.492 62.100 -0.059 0.000 1.009 116 T CB 1.193 70.039 68.868 -0.037 0.000 0.955 116 T HN 0.104 nan 8.240 nan 0.000 0.452 117 L N 4.503 125.683 121.223 -0.072 0.000 2.307 117 L HA 0.743 5.083 4.340 -0.000 0.000 0.282 117 L C -0.955 175.842 176.870 -0.121 0.000 1.051 117 L CA -0.321 54.462 54.840 -0.096 0.000 0.804 117 L CB 1.129 43.163 42.059 -0.042 0.000 1.197 117 L HN 0.439 nan 8.230 nan 0.000 0.431 118 V N 5.124 124.944 119.914 -0.157 0.000 2.735 118 V HA 0.578 4.698 4.120 -0.000 0.000 0.310 118 V C -0.739 175.277 176.094 -0.130 0.000 1.061 118 V CA -0.814 61.354 62.300 -0.221 0.000 0.913 118 V CB 2.120 33.647 31.823 -0.494 0.000 1.005 118 V HN 0.556 nan 8.190 nan 0.000 0.428 119 V N 3.799 123.669 119.914 -0.073 0.000 2.555 119 V HA 0.592 4.712 4.120 -0.000 0.000 0.302 119 V C -0.534 175.558 176.094 -0.004 0.000 1.038 119 V CA -0.289 62.063 62.300 0.086 0.000 0.887 119 V CB 1.647 33.562 31.823 0.153 0.000 0.991 119 V HN 0.917 nan 8.190 nan 0.000 0.434 120 H N 3.108 122.257 119.070 0.132 0.000 2.559 120 H HA 0.312 4.868 4.556 -0.000 0.000 0.343 120 H C 0.643 176.109 175.328 0.230 0.000 1.209 120 H CA -0.019 56.115 56.048 0.144 0.000 1.287 120 H CB 1.993 31.836 29.762 0.135 0.000 1.650 120 H HN 0.832 nan 8.280 nan 0.000 0.567 121 E N 1.159 121.551 120.200 0.320 0.000 2.038 121 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 121 E C -0.243 176.427 176.600 0.117 0.000 1.000 121 E CA 1.330 57.870 56.400 0.233 0.000 0.803 121 E CB 0.339 30.132 29.700 0.155 0.000 0.750 121 E HN 0.416 nan 8.360 nan 0.000 0.448 122 K N -0.812 119.611 120.400 0.039 0.000 2.312 122 K HA 0.588 4.908 4.320 -0.000 0.000 0.236 122 K C -0.947 175.599 176.600 -0.092 0.000 1.079 122 K CA -0.622 55.612 56.287 -0.089 0.000 0.900 122 K CB 1.598 34.083 32.500 -0.026 0.000 1.297 122 K HN 0.060 nan 8.250 nan 0.000 0.498 123 A N 1.254 124.018 122.820 -0.092 0.000 2.331 123 A HA 0.118 4.438 4.320 -0.000 0.000 0.283 123 A C -0.537 177.061 177.584 0.022 0.000 1.142 123 A CA -0.229 51.783 52.037 -0.041 0.000 0.812 123 A CB 0.295 19.270 19.000 -0.043 0.000 1.074 123 A HN 0.661 nan 8.150 nan 0.000 0.497 124 D N 1.372 121.820 120.400 0.080 0.000 2.351 124 D HA 0.136 4.776 4.640 -0.000 0.000 0.251 124 D C 0.151 176.527 176.300 0.126 0.000 1.137 124 D CA -0.151 53.943 54.000 0.156 0.000 0.879 124 D CB 1.080 42.069 40.800 0.315 0.000 1.181 124 D HN 0.518 nan 8.370 nan 0.000 0.448 125 D N 3.305 123.772 120.400 0.112 0.000 2.328 125 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 125 D C 1.009 177.366 176.300 0.095 0.000 1.072 125 D CA -0.215 53.834 54.000 0.081 0.000 0.850 125 D CB -0.728 40.103 40.800 0.052 0.000 0.922 125 D HN 0.543 nan 8.370 nan 0.000 0.516 126 L N -0.839 120.473 121.223 0.148 0.000 3.737 126 L HA -0.226 4.114 4.340 -0.000 0.000 0.418 126 L C 1.324 178.239 176.870 0.076 0.000 1.216 126 L CA 0.230 55.127 54.840 0.095 0.000 0.915 126 L CB -2.295 39.785 42.059 0.034 0.000 1.834 126 L HN 0.410 nan 8.230 nan 0.000 0.943 127 G N -0.884 108.023 108.800 0.178 0.000 2.179 127 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 127 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 127 G C 0.638 175.566 174.900 0.047 0.000 0.977 127 G CA 0.572 45.740 45.100 0.113 0.000 0.641 127 G HN 0.517 nan 8.290 nan 0.000 0.533 128 K N 0.276 120.701 120.400 0.042 0.000 2.410 128 K HA 0.342 4.662 4.320 -0.000 0.000 0.200 128 K C 2.093 178.705 176.600 0.020 0.000 1.023 128 K CA 0.388 56.688 56.287 0.023 0.000 1.149 128 K CB 0.435 32.947 32.500 0.019 0.000 0.859 128 K HN 0.284 nan 8.250 nan 0.000 0.514 129 G N 0.005 108.819 108.800 0.023 0.000 2.838 129 G HA2 0.080 4.040 3.960 -0.000 0.000 0.210 129 G HA3 0.080 4.040 3.960 -0.000 0.000 0.210 129 G C 0.985 175.889 174.900 0.008 0.000 1.153 129 G CA 0.358 45.467 45.100 0.014 0.000 0.778 129 G HN 0.358 nan 8.290 nan 0.000 0.539 130 G N 0.225 109.029 108.800 0.007 0.000 2.162 130 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 130 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 130 G C 0.265 175.165 174.900 0.000 0.000 0.976 130 G CA 0.490 45.591 45.100 0.003 0.000 0.655 130 G HN 1.000 nan 8.290 nan 0.000 0.533 131 N N -0.340 118.359 118.700 -0.001 0.000 2.457 131 N HA 0.445 5.185 4.740 -0.000 0.000 0.290 131 N C 0.857 176.362 175.510 -0.007 0.000 1.232 131 N CA -0.271 52.777 53.050 -0.004 0.000 0.852 131 N CB 0.843 39.326 38.487 -0.006 0.000 1.313 131 N HN 0.183 nan 8.380 nan 0.000 0.522 132 E N -0.018 120.176 120.200 -0.009 0.000 2.086 132 E HA -0.295 4.055 4.350 -0.000 0.000 0.200 132 E C 0.781 177.368 176.600 -0.021 0.000 1.012 132 E CA 1.822 58.214 56.400 -0.013 0.000 0.812 132 E CB -0.025 29.668 29.700 -0.013 0.000 0.743 132 E HN 0.739 nan 8.360 nan 0.000 0.453 133 E N 0.617 120.800 120.200 -0.028 0.000 2.209 133 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 133 E C 1.983 178.542 176.600 -0.068 0.000 0.993 133 E CA 0.991 57.362 56.400 -0.049 0.000 0.819 133 E CB -0.207 29.467 29.700 -0.042 0.000 0.745 133 E HN 0.037 nan 8.360 nan 0.000 0.477 134 S N -1.076 114.602 115.700 -0.036 0.000 2.383 134 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 134 S C 1.637 176.234 174.600 -0.003 0.000 1.030 134 S CA 1.804 59.993 58.200 -0.018 0.000 1.002 134 S CB -0.408 62.799 63.200 0.011 0.000 0.829 134 S HN 0.585 nan 8.310 nan 0.000 0.467 135 T N -1.823 112.732 114.554 0.001 0.000 3.163 135 T HA 0.398 4.748 4.350 -0.000 0.000 0.252 135 T C 1.018 175.748 174.700 0.050 0.000 1.056 135 T CA -0.222 61.900 62.100 0.037 0.000 0.947 135 T CB 0.323 69.198 68.868 0.011 0.000 1.016 135 T HN 0.263 nan 8.240 nan 0.000 0.554 136 K N 1.125 121.513 120.400 -0.020 0.000 2.363 136 K HA 0.135 4.454 4.320 -0.000 0.000 0.215 136 K C 2.167 178.643 176.600 -0.207 0.000 1.179 136 K CA 0.908 57.179 56.287 -0.027 0.000 0.856 136 K CB 0.418 32.869 32.500 -0.081 0.000 1.371 136 K HN 0.322 nan 8.250 nan 0.000 0.455 137 T N -3.139 111.191 114.554 -0.373 0.000 2.985 137 T HA 0.232 4.582 4.350 -0.000 0.000 0.254 137 T C 1.257 175.607 174.700 -0.585 0.000 1.021 137 T CA 0.451 62.249 62.100 -0.504 0.000 0.957 137 T CB 1.032 69.723 68.868 -0.296 0.000 1.047 137 T HN 0.358 nan 8.240 nan 0.000 0.511 138 G N 2.579 111.015 108.800 -0.608 0.000 2.148 138 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 138 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 138 G C 0.394 175.244 174.900 -0.084 0.000 0.981 138 G CA 0.084 45.012 45.100 -0.286 0.000 0.670 138 G HN 0.609 nan 8.290 nan 0.000 0.528 139 N N -2.229 116.414 118.700 -0.095 0.000 2.747 139 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 139 N C 1.446 176.938 175.510 -0.030 0.000 1.107 139 N CA 1.525 54.549 53.050 -0.044 0.000 0.707 139 N CB -1.389 37.087 38.487 -0.018 0.000 1.054 139 N HN 1.559 nan 8.380 nan 0.000 0.555 140 A N -0.092 122.690 122.820 -0.063 0.000 2.119 140 A HA 0.424 4.744 4.320 -0.000 0.000 0.216 140 A C 1.536 179.119 177.584 -0.000 0.000 1.152 140 A CA 1.876 53.869 52.037 -0.074 0.000 0.708 140 A CB -0.149 18.701 19.000 -0.251 0.000 0.805 140 A HN 1.293 nan 8.150 nan 0.000 0.460 141 G N -1.116 107.706 108.800 0.036 0.000 2.632 141 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.224 141 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.224 141 G C 0.088 175.139 174.900 0.251 0.000 1.341 141 G CA -0.327 44.842 45.100 0.115 0.000 0.880 141 G HN 0.889 nan 8.290 nan 0.000 0.566 142 S N 0.394 116.205 115.700 0.186 0.000 2.559 142 S HA 0.285 4.755 4.470 -0.000 0.000 0.282 142 S C 0.961 175.667 174.600 0.175 0.000 1.336 142 S CA 0.337 58.636 58.200 0.165 0.000 1.037 142 S CB 0.244 63.502 63.200 0.096 0.000 0.853 142 S HN 0.648 nan 8.310 nan 0.000 0.523 143 R N 1.948 122.473 120.500 0.042 0.000 2.221 143 R HA 0.307 4.647 4.340 -0.000 0.000 0.327 143 R C 0.486 176.744 176.300 -0.070 0.000 1.033 143 R CA -0.325 55.685 56.100 -0.150 0.000 0.887 143 R CB 0.405 30.585 30.300 -0.201 0.000 1.057 143 R HN 0.583 nan 8.270 nan 0.000 0.455 144 L N 1.271 122.454 121.223 -0.066 0.000 2.316 144 L HA 0.333 4.673 4.340 -0.000 0.000 0.207 144 L C 0.707 177.555 176.870 -0.037 0.000 1.070 144 L CA 0.317 55.144 54.840 -0.022 0.000 0.820 144 L CB 0.242 42.307 42.059 0.009 0.000 0.992 144 L HN 0.628 nan 8.230 nan 0.000 0.466 145 A N -0.601 122.184 122.820 -0.058 0.000 2.574 145 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 145 A C -1.104 176.437 177.584 -0.072 0.000 1.062 145 A CA -0.588 51.419 52.037 -0.049 0.000 0.686 145 A CB 1.348 20.330 19.000 -0.030 0.000 1.285 145 A HN 0.275 nan 8.150 nan 0.000 0.403 146 c N -0.834 117.728 118.600 -0.064 0.000 3.306 146 c HA 1.050 5.620 4.570 -0.000 0.000 0.335 146 c C 0.034 174.096 174.090 -0.047 0.000 1.382 146 c CA -0.074 56.208 56.329 -0.078 0.000 1.254 146 c CB 1.209 43.644 42.510 -0.126 0.000 1.555 146 c HN 2.516 nan 8.230 nan 0.000 0.463 147 G N -0.223 108.553 108.800 -0.041 0.000 2.632 147 G HA2 0.615 4.575 3.960 -0.000 0.000 0.292 147 G HA3 0.615 4.575 3.960 -0.000 0.000 0.292 147 G C -1.852 173.032 174.900 -0.026 0.000 1.465 147 G CA -0.439 44.646 45.100 -0.024 0.000 0.824 147 G HN 1.320 nan 8.290 nan 0.000 0.509 148 V N 1.223 121.123 119.914 -0.023 0.000 2.465 148 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 148 V C 0.463 176.536 176.094 -0.036 0.000 1.045 148 V CA -0.440 61.839 62.300 -0.035 0.000 0.938 148 V CB 1.376 33.183 31.823 -0.027 0.000 0.986 148 V HN 0.559 nan 8.190 nan 0.000 0.467 149 I N 4.819 125.346 120.570 -0.072 0.000 2.406 149 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 149 I C 1.005 177.077 176.117 -0.075 0.000 1.101 149 I CA 0.639 61.889 61.300 -0.084 0.000 1.334 149 I CB 0.357 38.214 38.000 -0.239 0.000 1.421 149 I HN 0.737 nan 8.210 nan 0.000 0.513 150 G N 6.304 115.086 108.800 -0.031 0.000 2.489 150 G HA2 0.673 4.633 3.960 -0.000 0.000 0.327 150 G HA3 0.673 4.633 3.960 -0.000 0.000 0.327 150 G C -0.355 174.539 174.900 -0.011 0.000 1.189 150 G CA -0.859 44.224 45.100 -0.028 0.000 0.962 150 G HN 0.425 nan 8.290 nan 0.000 0.486 151 I N 0.907 121.470 120.570 -0.012 0.000 2.710 151 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 151 I C 0.956 177.080 176.117 0.012 0.000 1.181 151 I CA 0.327 61.627 61.300 0.001 0.000 1.430 151 I CB 1.025 39.023 38.000 -0.002 0.000 1.367 151 I HN 0.522 nan 8.210 nan 0.000 0.577 152 A N 5.421 128.255 122.820 0.024 0.000 2.346 152 A HA 0.659 4.979 4.320 -0.000 0.000 0.313 152 A C -0.542 177.062 177.584 0.033 0.000 1.140 152 A CA -0.556 51.497 52.037 0.027 0.000 0.826 152 A CB 1.558 20.576 19.000 0.030 0.000 1.332 152 A HN 0.591 nan 8.150 nan 0.000 0.457 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481