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 2zky_1_J DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH 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 0.000 177.626 177.584 0.070 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 T N 1.835 116.427 114.554 0.064 0.000 2.946 2 T HA 0.283 4.633 4.350 0.000 0.000 0.311 2 T C 0.118 174.872 174.700 0.091 0.000 1.063 2 T CA 0.757 62.894 62.100 0.062 0.000 1.139 2 T CB 0.461 69.356 68.868 0.045 0.000 0.994 2 T HN 0.468 nan 8.240 nan 0.000 0.547 3 K N 0.762 121.214 120.400 0.085 0.000 2.385 3 K HA 0.781 5.101 4.320 0.000 0.000 0.248 3 K C -0.594 176.055 176.600 0.082 0.000 0.955 3 K CA -0.905 55.452 56.287 0.116 0.000 0.816 3 K CB 2.389 34.961 32.500 0.120 0.000 1.250 3 K HN 0.672 nan 8.250 nan 0.000 0.434 4 A N 0.869 123.758 122.820 0.115 0.000 2.564 4 A HA 0.880 5.200 4.320 0.000 0.000 0.288 4 A C -1.633 176.049 177.584 0.163 0.000 1.164 4 A CA -0.715 51.364 52.037 0.070 0.000 0.712 4 A CB 1.977 20.929 19.000 -0.079 0.000 1.303 4 A HN 0.425 nan 8.150 nan 0.000 0.418 5 V N -1.467 118.527 119.914 0.133 0.000 3.264 5 V HA 0.682 4.802 4.120 0.000 0.000 0.294 5 V C -1.733 174.436 176.094 0.125 0.000 1.429 5 V CA 0.044 62.428 62.300 0.140 0.000 1.053 5 V CB 1.792 33.623 31.823 0.013 0.000 1.128 5 V HN 2.087 nan 8.190 nan 0.000 0.452 6 C N 3.909 123.278 119.300 0.115 0.000 2.931 6 C HA 0.761 5.221 4.460 0.000 0.000 0.370 6 C C -1.223 173.788 174.990 0.034 0.000 1.071 6 C CA -0.273 58.796 59.018 0.085 0.000 1.266 6 C CB 0.711 28.554 27.740 0.172 0.000 1.691 6 C HN 0.923 nan 8.230 nan 0.000 0.511 7 V N 6.843 126.764 119.914 0.011 0.000 2.370 7 V HA 0.433 4.553 4.120 0.000 0.000 0.279 7 V C -0.011 176.082 176.094 -0.002 0.000 1.029 7 V CA -0.236 62.063 62.300 -0.002 0.000 0.870 7 V CB 1.386 33.204 31.823 -0.009 0.000 0.984 7 V HN 0.749 nan 8.190 nan 0.000 0.451 8 L N 6.607 127.830 121.223 -0.001 0.000 2.272 8 L HA 0.606 4.946 4.340 0.000 0.000 0.289 8 L C 0.053 176.913 176.870 -0.017 0.000 1.032 8 L CA -0.321 54.516 54.840 -0.006 0.000 0.810 8 L CB 0.955 43.020 42.059 0.011 0.000 1.205 8 L HN 0.502 nan 8.230 nan 0.000 0.422 9 K N 2.219 122.604 120.400 -0.024 0.000 2.443 9 K HA 0.842 5.162 4.320 0.000 0.000 0.251 9 K C -0.247 176.333 176.600 -0.033 0.000 0.972 9 K CA -0.674 55.597 56.287 -0.026 0.000 0.833 9 K CB 2.666 35.153 32.500 -0.022 0.000 1.317 9 K HN 0.682 nan 8.250 nan 0.000 0.441 10 G N -0.153 108.629 108.800 -0.030 0.000 2.870 10 G HA2 0.233 4.193 3.960 0.000 0.000 0.299 10 G HA3 0.233 4.193 3.960 0.000 0.000 0.299 10 G C -0.433 174.453 174.900 -0.023 0.000 1.324 10 G CA -0.363 44.718 45.100 -0.032 0.000 0.808 10 G HN 0.381 nan 8.290 nan 0.000 0.535 11 D N -0.271 120.118 120.400 -0.019 0.000 2.183 11 D HA 0.082 4.722 4.640 0.000 0.000 0.205 11 D C 1.789 178.083 176.300 -0.010 0.000 0.962 11 D CA 1.149 55.142 54.000 -0.012 0.000 0.849 11 D CB 0.036 40.831 40.800 -0.008 0.000 0.978 11 D HN 0.411 nan 8.370 nan 0.000 0.488 12 G N 1.304 110.098 108.800 -0.010 0.000 2.504 12 G HA2 0.149 4.109 3.960 0.000 0.000 0.257 12 G HA3 0.149 4.109 3.960 0.000 0.000 0.257 12 G C -1.361 173.532 174.900 -0.012 0.000 1.451 12 G CA -0.298 44.798 45.100 -0.007 0.000 1.059 12 G HN -0.001 nan 8.290 nan 0.000 0.550 13 P HA 0.043 nan 4.420 nan 0.000 0.231 13 P C 0.490 177.775 177.300 -0.024 0.000 1.168 13 P CA 0.083 63.174 63.100 -0.015 0.000 0.779 13 P CB 0.055 31.749 31.700 -0.011 0.000 0.844 14 V N 2.853 122.748 119.914 -0.032 0.000 2.540 14 V HA 0.003 4.123 4.120 0.000 0.000 0.297 14 V C 0.573 176.645 176.094 -0.037 0.000 1.024 14 V CA 0.778 63.051 62.300 -0.046 0.000 1.105 14 V CB -0.757 31.029 31.823 -0.061 0.000 0.938 14 V HN 0.386 nan 8.190 nan 0.000 0.482 15 Q N 3.846 123.625 119.800 -0.035 0.000 2.479 15 Q HA 0.775 5.115 4.340 0.000 0.000 0.276 15 Q C -0.633 175.352 176.000 -0.025 0.000 0.989 15 Q CA -0.659 55.128 55.803 -0.026 0.000 0.864 15 Q CB 2.316 31.041 28.738 -0.022 0.000 1.444 15 Q HN 0.823 nan 8.270 nan 0.000 0.388 16 G N 0.949 109.738 108.800 -0.018 0.000 2.488 16 G HA2 0.608 4.568 3.960 0.000 0.000 0.301 16 G HA3 0.608 4.568 3.960 0.000 0.000 0.301 16 G C -1.760 173.129 174.900 -0.019 0.000 1.339 16 G CA -0.824 44.264 45.100 -0.020 0.000 0.803 16 G HN 0.574 nan 8.290 nan 0.000 0.482 17 I N 0.435 120.984 120.570 -0.035 0.000 2.545 17 I HA 0.517 4.687 4.170 0.000 0.000 0.292 17 I C -0.994 175.060 176.117 -0.105 0.000 1.040 17 I CA -0.920 60.347 61.300 -0.055 0.000 1.068 17 I CB 2.181 40.144 38.000 -0.062 0.000 1.251 17 I HN 0.156 nan 8.210 nan 0.000 0.424 18 I N 5.004 125.496 120.570 -0.130 0.000 2.569 18 I HA 0.370 4.540 4.170 0.000 0.000 0.290 18 I C -0.670 175.178 176.117 -0.449 0.000 1.088 18 I CA -0.640 60.494 61.300 -0.278 0.000 1.047 18 I CB 1.913 39.827 38.000 -0.144 0.000 1.237 18 I HN 0.543 nan 8.210 nan 0.000 0.421 19 N N 5.321 123.493 118.700 -0.880 0.000 2.430 19 N HA 0.638 5.378 4.740 0.000 0.000 0.298 19 N C -1.323 173.507 175.510 -1.133 0.000 1.130 19 N CA -0.266 52.160 53.050 -1.040 0.000 0.894 19 N CB 2.298 39.749 38.487 -1.727 0.000 1.209 19 N HN 0.255 nan 8.380 nan 0.000 0.503 20 F N 0.095 119.792 119.950 -0.421 0.000 2.547 20 F HA 0.327 4.854 4.527 0.000 0.000 0.316 20 F C 0.275 176.131 175.800 0.093 0.000 1.121 20 F CA -0.739 57.213 58.000 -0.079 0.000 0.911 20 F CB 2.210 41.193 39.000 -0.028 0.000 1.179 20 F HN 0.327 nan 8.300 nan 0.000 0.443 21 E N 2.854 123.332 120.200 0.463 0.000 2.278 21 E HA 0.279 4.629 4.350 0.000 0.000 0.272 21 E C -1.628 175.136 176.600 0.273 0.000 0.890 21 E CA -0.634 56.002 56.400 0.394 0.000 0.770 21 E CB 1.804 31.811 29.700 0.512 0.000 1.212 21 E HN 0.718 nan 8.360 nan 0.000 0.415 22 Q N 5.530 125.446 119.800 0.194 0.000 2.771 22 Q HA 0.211 4.551 4.340 0.000 0.000 0.247 22 Q C 0.074 176.135 176.000 0.103 0.000 0.986 22 Q CA -0.612 55.276 55.803 0.142 0.000 0.713 22 Q CB 0.704 29.521 28.738 0.132 0.000 1.241 22 Q HN 0.442 nan 8.270 nan 0.000 0.488 23 K N 1.169 121.622 120.400 0.088 0.000 2.032 23 K HA -0.073 4.247 4.320 0.000 0.000 0.209 23 K C -0.059 176.571 176.600 0.051 0.000 1.048 23 K CA 1.331 57.656 56.287 0.063 0.000 0.927 23 K CB 0.216 32.745 32.500 0.048 0.000 0.712 23 K HN 0.622 nan 8.250 nan 0.000 0.441 24 E N 0.027 120.256 120.200 0.048 0.000 2.248 24 E HA 0.084 4.434 4.350 0.000 0.000 0.272 24 E C 0.748 177.373 176.600 0.041 0.000 1.008 24 E CA -0.264 56.160 56.400 0.039 0.000 0.856 24 E CB 1.611 31.331 29.700 0.033 0.000 1.120 24 E HN -0.065 nan 8.360 nan 0.000 0.397 25 S N 2.000 117.720 115.700 0.032 0.000 2.380 25 S HA -0.236 4.234 4.470 0.000 0.000 0.229 25 S C 0.999 175.618 174.600 0.032 0.000 1.050 25 S CA 2.088 60.306 58.200 0.029 0.000 1.100 25 S CB -0.117 63.095 63.200 0.019 0.000 0.984 25 S HN 0.466 nan 8.310 nan 0.000 0.434 26 N N 0.226 118.943 118.700 0.030 0.000 2.282 26 N HA 0.343 5.083 4.740 0.000 0.000 0.240 26 N C 0.021 175.557 175.510 0.043 0.000 1.182 26 N CA 0.303 53.373 53.050 0.032 0.000 0.874 26 N CB 0.975 39.471 38.487 0.016 0.000 1.126 26 N HN 0.369 nan 8.380 nan 0.000 0.516 27 G N 0.928 109.757 108.800 0.048 0.000 2.621 27 G HA2 0.251 4.211 3.960 0.000 0.000 0.271 27 G HA3 0.251 4.211 3.960 0.000 0.000 0.271 27 G C -2.198 172.743 174.900 0.069 0.000 1.236 27 G CA -0.755 44.376 45.100 0.051 0.000 0.958 27 G HN -0.020 nan 8.290 nan 0.000 0.512 28 P HA 0.210 nan 4.420 nan 0.000 0.271 28 P C -0.707 176.661 177.300 0.114 0.000 1.244 28 P CA -0.190 62.963 63.100 0.087 0.000 0.793 28 P CB 1.072 32.815 31.700 0.071 0.000 0.984 29 V N 1.355 121.356 119.914 0.146 0.000 2.495 29 V HA 0.288 4.408 4.120 0.000 0.000 0.298 29 V C 0.444 176.666 176.094 0.214 0.000 1.031 29 V CA -0.659 61.761 62.300 0.199 0.000 0.871 29 V CB 1.467 33.437 31.823 0.244 0.000 0.988 29 V HN 0.430 nan 8.190 nan 0.000 0.432 30 K N 3.238 123.791 120.400 0.255 0.000 2.201 30 K HA 0.665 4.985 4.320 0.000 0.000 0.278 30 K C -1.068 175.761 176.600 0.381 0.000 1.027 30 K CA -0.469 55.986 56.287 0.281 0.000 0.909 30 K CB 1.827 34.456 32.500 0.216 0.000 1.062 30 K HN 0.458 nan 8.250 nan 0.000 0.465 31 V N 4.096 124.165 119.914 0.258 0.000 2.376 31 V HA 0.479 4.599 4.120 0.000 0.000 0.287 31 V C -1.080 175.094 176.094 0.132 0.000 1.015 31 V CA -0.824 61.469 62.300 -0.012 0.000 0.834 31 V CB 0.003 31.809 31.823 -0.028 0.000 1.001 31 V HN 0.901 nan 8.190 nan 0.000 0.428 32 W N 3.699 124.864 121.300 -0.226 0.000 3.217 32 W HA 0.943 5.603 4.660 -0.000 0.000 0.323 32 W C -0.112 176.324 176.519 -0.138 0.000 1.216 32 W CA -0.092 57.163 57.345 -0.151 0.000 1.194 32 W CB 1.421 30.822 29.460 -0.098 0.000 1.397 32 W HN 0.918 nan 8.180 nan 0.000 0.537 33 G N 0.554 109.344 108.800 -0.017 0.000 2.399 33 G HA2 0.462 4.422 3.960 0.000 0.000 0.256 33 G HA3 0.462 4.422 3.960 0.000 0.000 0.256 33 G C -1.561 173.314 174.900 -0.041 0.000 1.236 33 G CA -0.155 44.888 45.100 -0.094 0.000 0.914 33 G HN 1.158 nan 8.290 nan 0.000 0.482 34 S N -1.221 114.444 115.700 -0.059 0.000 2.556 34 S HA 0.814 5.284 4.470 0.000 0.000 0.271 34 S C -1.570 172.998 174.600 -0.053 0.000 1.135 34 S CA -0.650 57.520 58.200 -0.049 0.000 0.858 34 S CB 1.348 64.534 63.200 -0.023 0.000 1.114 34 S HN 0.875 nan 8.310 nan 0.000 0.468 35 I N 3.407 123.942 120.570 -0.059 0.000 2.571 35 I HA 0.415 4.585 4.170 0.000 0.000 0.289 35 I C -0.519 175.564 176.117 -0.058 0.000 1.115 35 I CA -0.741 60.526 61.300 -0.055 0.000 1.045 35 I CB 2.252 40.214 38.000 -0.064 0.000 1.238 35 I HN 0.687 nan 8.210 nan 0.000 0.424 36 K N 3.135 123.507 120.400 -0.048 0.000 2.280 36 K HA 0.862 5.182 4.320 0.000 0.000 0.234 36 K C 0.687 177.257 176.600 -0.050 0.000 1.028 36 K CA -0.312 55.949 56.287 -0.043 0.000 0.882 36 K CB 1.788 34.271 32.500 -0.028 0.000 1.194 36 K HN 0.738 nan 8.250 nan 0.000 0.458 37 G N 0.014 108.790 108.800 -0.040 0.000 2.143 37 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 37 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 37 G C -0.284 174.583 174.900 -0.054 0.000 0.981 37 G CA 0.200 45.278 45.100 -0.037 0.000 0.665 37 G HN 0.364 nan 8.290 nan 0.000 0.528 38 L N 1.751 122.926 121.223 -0.081 0.000 2.325 38 L HA 0.557 4.897 4.340 0.000 0.000 0.279 38 L C 1.405 178.289 176.870 0.024 0.000 1.054 38 L CA -0.384 54.376 54.840 -0.132 0.000 0.804 38 L CB 1.368 43.237 42.059 -0.316 0.000 1.200 38 L HN 0.331 nan 8.230 nan 0.000 0.436 39 T N -1.204 113.437 114.554 0.146 0.000 2.930 39 T HA 0.072 4.422 4.350 0.000 0.000 0.306 39 T C 0.087 174.919 174.700 0.220 0.000 1.045 39 T CA -0.723 61.480 62.100 0.171 0.000 1.134 39 T CB 0.924 69.892 68.868 0.167 0.000 0.961 39 T HN 0.642 nan 8.240 nan 0.000 0.545 40 E N 1.193 121.459 120.200 0.110 0.000 2.465 40 E HA 0.388 4.738 4.350 0.000 0.000 0.260 40 E C 0.755 177.391 176.600 0.060 0.000 0.980 40 E CA 0.793 57.242 56.400 0.081 0.000 0.927 40 E CB -0.479 29.246 29.700 0.041 0.000 0.934 40 E HN 1.111 nan 8.360 nan 0.000 0.459 41 G N 2.621 111.452 108.800 0.051 0.000 2.298 41 G HA2 -0.107 3.853 3.960 0.000 0.000 0.309 41 G HA3 -0.107 3.853 3.960 0.000 0.000 0.309 41 G C -1.052 173.826 174.900 -0.037 0.000 1.279 41 G CA -0.656 44.433 45.100 -0.018 0.000 1.042 41 G HN 0.527 nan 8.290 nan 0.000 0.480 42 L N 1.258 122.407 121.223 -0.124 0.000 2.371 42 L HA 0.560 4.900 4.340 0.000 0.000 0.272 42 L C 0.003 176.694 176.870 -0.300 0.000 1.124 42 L CA -0.614 54.161 54.840 -0.108 0.000 0.816 42 L CB 1.056 43.082 42.059 -0.055 0.000 1.129 42 L HN 0.550 nan 8.230 nan 0.000 0.448 43 H N 1.439 120.535 119.070 0.044 0.000 2.877 43 H HA 0.204 4.760 4.556 0.000 0.000 0.347 43 H C -0.059 175.331 175.328 0.103 0.000 1.042 43 H CA -0.630 55.468 56.048 0.084 0.000 1.276 43 H CB 2.095 31.904 29.762 0.077 0.000 1.681 43 H HN 0.763 nan 8.280 nan 0.000 0.521 44 G N 1.734 110.678 108.800 0.239 0.000 2.414 44 G HA2 0.177 4.137 3.960 0.000 0.000 0.236 44 G HA3 0.177 4.137 3.960 0.000 0.000 0.236 44 G C -0.934 173.990 174.900 0.039 0.000 1.293 44 G CA 0.104 45.266 45.100 0.103 0.000 0.869 44 G HN 0.370 nan 8.290 nan 0.000 0.556 45 F N 2.777 122.415 119.950 -0.520 0.000 2.577 45 F HA 0.525 5.052 4.527 0.000 0.000 0.344 45 F C -0.378 175.128 175.800 -0.490 0.000 1.145 45 F CA -0.931 56.874 58.000 -0.324 0.000 0.996 45 F CB 1.212 40.143 39.000 -0.114 0.000 1.248 45 F HN 0.637 nan 8.300 nan 0.000 0.447 46 H N 2.397 121.407 119.070 -0.101 0.000 2.985 46 H HA 0.667 5.223 4.556 0.000 0.000 0.360 46 H C -1.351 173.909 175.328 -0.113 0.000 1.221 46 H CA -1.338 54.604 56.048 -0.176 0.000 1.121 46 H CB 1.783 31.281 29.762 -0.440 0.000 1.854 46 H HN 0.188 nan 8.280 nan 0.000 0.551 47 V N 2.665 122.612 119.914 0.054 0.000 2.333 47 V HA 0.138 4.258 4.120 0.000 0.000 0.274 47 V C 0.076 176.241 176.094 0.117 0.000 1.028 47 V CA -0.464 61.878 62.300 0.070 0.000 0.851 47 V CB -0.003 31.852 31.823 0.054 0.000 1.000 47 V HN 0.710 nan 8.190 nan 0.000 0.456 48 H N 2.709 121.790 119.070 0.018 0.000 2.505 48 H HA 0.198 4.754 4.556 0.000 0.000 0.355 48 H C 0.947 176.217 175.328 -0.096 0.000 1.179 48 H CA -0.326 55.742 56.048 0.033 0.000 1.343 48 H CB 1.994 31.796 29.762 0.067 0.000 1.501 48 H HN 0.698 nan 8.280 nan 0.000 0.569 49 E N 1.525 121.663 120.200 -0.104 0.000 2.085 49 E HA -0.138 4.212 4.350 0.000 0.000 0.194 49 E C -0.478 175.769 176.600 -0.589 0.000 0.994 49 E CA 1.165 57.289 56.400 -0.461 0.000 0.801 49 E CB 0.251 29.456 29.700 -0.825 0.000 0.743 49 E HN 0.241 nan 8.360 nan 0.000 0.453 50 F N -1.096 118.858 119.950 0.008 0.000 2.508 50 F HA 0.426 4.953 4.527 0.000 0.000 0.325 50 F C 0.901 176.673 175.800 -0.046 0.000 1.090 50 F CA -0.889 57.092 58.000 -0.032 0.000 0.945 50 F CB 1.808 40.802 39.000 -0.010 0.000 1.156 50 F HN -0.187 nan 8.300 nan 0.000 0.463 51 G N 1.041 109.922 108.800 0.136 0.000 3.741 51 G HA2 0.117 4.077 3.960 0.000 0.000 0.263 51 G HA3 0.117 4.077 3.960 0.000 0.000 0.263 51 G C -0.822 174.105 174.900 0.044 0.000 1.175 51 G CA -0.107 45.017 45.100 0.040 0.000 1.642 51 G HN 0.482 nan 8.290 nan 0.000 0.644 52 D N 0.194 120.640 120.400 0.077 0.000 2.414 52 D HA 0.130 4.770 4.640 0.000 0.000 0.232 52 D C 0.199 176.510 176.300 0.019 0.000 1.070 52 D CA -0.578 53.441 54.000 0.032 0.000 0.839 52 D CB 0.769 41.578 40.800 0.015 0.000 1.079 52 D HN 0.197 nan 8.370 nan 0.000 0.521 53 N N 2.465 121.163 118.700 -0.003 0.000 2.200 53 N HA -0.072 4.668 4.740 0.000 0.000 0.224 53 N C 1.228 176.729 175.510 -0.014 0.000 1.179 53 N CA 0.190 53.233 53.050 -0.011 0.000 0.877 53 N CB 0.575 39.050 38.487 -0.019 0.000 1.072 53 N HN 0.472 nan 8.380 nan 0.000 0.519 54 T N -1.716 112.829 114.554 -0.016 0.000 2.721 54 T HA -0.141 4.209 4.350 0.000 0.000 0.268 54 T C 1.274 175.965 174.700 -0.015 0.000 1.038 54 T CA 1.433 63.522 62.100 -0.018 0.000 1.145 54 T CB -0.228 68.626 68.868 -0.024 0.000 0.858 54 T HN 0.166 nan 8.240 nan 0.000 0.459 55 A N 0.806 123.618 122.820 -0.012 0.000 2.827 55 A HA 0.720 5.040 4.320 0.000 0.000 0.300 55 A C 1.171 178.749 177.584 -0.010 0.000 1.237 55 A CA 0.139 52.171 52.037 -0.009 0.000 0.964 55 A CB -0.823 18.174 19.000 -0.005 0.000 1.143 55 A HN 1.399 nan 8.150 nan 0.000 0.554 56 G N -1.158 107.633 108.800 -0.015 0.000 2.642 56 G HA2 -0.266 3.694 3.960 0.000 0.000 0.231 56 G HA3 -0.266 3.694 3.960 0.000 0.000 0.231 56 G C 0.892 175.773 174.900 -0.031 0.000 1.338 56 G CA -0.276 44.810 45.100 -0.023 0.000 0.883 56 G HN 0.756 nan 8.290 nan 0.000 0.570 57 c N 0.086 118.655 118.600 -0.051 0.000 2.419 57 c HA 0.045 4.615 4.570 0.000 0.000 0.283 57 c C 3.140 177.188 174.090 -0.070 0.000 1.373 57 c CA 1.890 58.165 56.329 -0.089 0.000 1.781 57 c CB -1.665 40.765 42.510 -0.134 0.000 1.886 57 c HN 0.870 nan 8.230 nan 0.000 0.520 58 T N 1.471 116.008 114.554 -0.028 0.000 2.803 58 T HA -0.149 4.201 4.350 0.000 0.000 0.269 58 T C 1.767 176.487 174.700 0.034 0.000 1.052 58 T CA 1.941 64.045 62.100 0.006 0.000 1.136 58 T CB -0.330 68.546 68.868 0.013 0.000 0.864 58 T HN 0.788 nan 8.240 nan 0.000 0.467 59 S N 0.842 116.560 115.700 0.029 0.000 2.631 59 S HA 0.423 4.893 4.470 0.000 0.000 0.217 59 S C 1.981 176.658 174.600 0.127 0.000 0.958 59 S CA 0.227 58.464 58.200 0.060 0.000 0.920 59 S CB -0.138 63.076 63.200 0.023 0.000 0.776 59 S HN 0.473 nan 8.310 nan 0.000 0.517 60 A N 1.356 124.236 122.820 0.101 0.000 2.119 60 A HA 0.545 4.865 4.320 0.000 0.000 0.216 60 A C 1.551 179.285 177.584 0.250 0.000 1.152 60 A CA 0.586 52.710 52.037 0.145 0.000 0.708 60 A CB -1.041 17.957 19.000 -0.003 0.000 0.805 60 A HN 1.374 nan 8.150 nan 0.000 0.460 61 G N -0.832 108.126 108.800 0.264 0.000 2.615 61 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 61 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 61 G C -2.730 172.318 174.900 0.247 0.000 1.339 61 G CA -0.259 44.993 45.100 0.254 0.000 0.884 61 G HN 0.475 nan 8.290 nan 0.000 0.559 62 P HA 0.296 nan 4.420 nan 0.000 0.282 62 P C -0.223 176.994 177.300 -0.138 0.000 1.287 62 P CA -0.456 62.617 63.100 -0.046 0.000 0.792 62 P CB 0.373 31.986 31.700 -0.145 0.000 1.163 63 H N -0.688 118.099 119.070 -0.472 0.000 2.928 63 H HA 0.017 4.573 4.556 0.000 0.000 0.338 63 H C 0.167 175.314 175.328 -0.300 0.000 1.047 63 H CA -0.486 55.262 56.048 -0.499 0.000 1.435 63 H CB -0.090 29.437 29.762 -0.392 0.000 1.428 63 H HN 0.362 nan 8.280 nan 0.000 0.590 64 F N 3.822 123.653 119.950 -0.198 0.000 2.546 64 F HA -0.117 4.410 4.527 0.000 0.000 0.388 64 F C 0.319 176.001 175.800 -0.198 0.000 1.051 64 F CA -0.109 57.769 58.000 -0.204 0.000 1.130 64 F CB 0.120 39.031 39.000 -0.148 0.000 1.044 64 F HN 0.534 nan 8.300 nan 0.000 0.553 65 N N 8.522 126.970 118.700 -0.419 0.000 2.733 65 N HA 0.257 4.997 4.740 0.000 0.000 0.271 65 N C -1.891 173.380 175.510 -0.399 0.000 1.720 65 N CA -1.778 50.990 53.050 -0.471 0.000 0.803 65 N CB 0.560 38.780 38.487 -0.445 0.000 1.208 65 N HN 0.265 nan 8.380 nan 0.000 0.498 66 P HA -0.115 nan 4.420 nan 0.000 0.217 66 P C 0.949 178.161 177.300 -0.147 0.000 1.150 66 P CA 0.916 63.846 63.100 -0.282 0.000 0.832 66 P CB 0.485 32.012 31.700 -0.288 0.000 0.787 67 L N -0.597 120.527 121.223 -0.165 0.000 2.599 67 L HA 0.079 4.419 4.340 0.000 0.000 0.230 67 L C 0.420 177.261 176.870 -0.050 0.000 1.141 67 L CA 0.070 54.868 54.840 -0.069 0.000 0.877 67 L CB -0.948 41.078 42.059 -0.053 0.000 1.009 67 L HN -0.106 nan 8.230 nan 0.000 0.447 68 S N 0.640 116.301 115.700 -0.065 0.000 3.608 68 S HA -0.174 4.296 4.470 0.000 0.000 0.382 68 S C 0.336 174.941 174.600 0.007 0.000 0.945 68 S CA 0.659 58.841 58.200 -0.030 0.000 1.256 68 S CB -1.099 62.088 63.200 -0.021 0.000 0.913 68 S HN 0.521 nan 8.310 nan 0.000 0.518 69 R N 0.274 120.805 120.500 0.051 0.000 2.875 69 R HA 0.531 4.871 4.340 0.000 0.000 0.251 69 R C 0.139 176.498 176.300 0.100 0.000 1.123 69 R CA -1.087 55.042 56.100 0.049 0.000 1.064 69 R CB 1.042 31.341 30.300 -0.001 0.000 1.205 69 R HN 0.177 nan 8.270 nan 0.000 0.503 70 K N 0.610 121.005 120.400 -0.009 0.000 2.168 70 K HA 0.068 4.388 4.320 0.000 0.000 0.258 70 K C -0.211 176.190 176.600 -0.332 0.000 1.010 70 K CA -0.344 55.916 56.287 -0.045 0.000 0.929 70 K CB 0.426 32.901 32.500 -0.041 0.000 0.998 70 K HN 0.445 nan 8.250 nan 0.000 0.479 71 H N -0.459 118.303 119.070 -0.514 0.000 2.848 71 H HA 0.269 4.825 4.556 0.000 0.000 0.341 71 H C -0.010 175.114 175.328 -0.340 0.000 1.060 71 H CA 0.944 56.546 56.048 -0.743 0.000 1.444 71 H CB 0.572 30.123 29.762 -0.353 0.000 1.446 71 H HN 0.651 nan 8.280 nan 0.000 0.583 72 G N 1.911 110.119 108.800 -0.986 0.000 2.788 72 G HA2 0.496 4.456 3.960 0.000 0.000 0.293 72 G HA3 0.496 4.456 3.960 0.000 0.000 0.293 72 G C -0.442 174.144 174.900 -0.523 0.000 1.392 72 G CA -0.561 44.198 45.100 -0.569 0.000 0.810 72 G HN 0.886 nan 8.290 nan 0.000 0.508 73 G N -0.649 108.011 108.800 -0.234 0.000 2.504 73 G HA2 0.542 4.502 3.960 0.000 0.000 0.288 73 G HA3 0.542 4.502 3.960 0.000 0.000 0.288 73 G C -0.795 174.056 174.900 -0.082 0.000 1.182 73 G CA -0.858 44.175 45.100 -0.112 0.000 0.894 73 G HN 0.348 nan 8.290 nan 0.000 0.521 74 P HA -0.121 nan 4.420 nan 0.000 0.218 74 P C 1.133 178.429 177.300 -0.006 0.000 1.148 74 P CA 1.279 64.381 63.100 0.002 0.000 0.822 74 P CB 0.288 32.016 31.700 0.047 0.000 0.784 75 K N -0.839 119.556 120.400 -0.009 0.000 2.366 75 K HA 0.017 4.337 4.320 0.000 0.000 0.198 75 K C 0.699 177.286 176.600 -0.022 0.000 1.044 75 K CA 0.259 56.541 56.287 -0.008 0.000 0.973 75 K CB -0.203 32.295 32.500 -0.004 0.000 0.767 75 K HN 0.251 nan 8.250 nan 0.000 0.475 76 D N 0.908 121.283 120.400 -0.043 0.000 2.371 76 D HA -0.049 4.591 4.640 0.000 0.000 0.242 76 D C 1.069 177.339 176.300 -0.050 0.000 1.218 76 D CA 0.168 54.136 54.000 -0.052 0.000 0.945 76 D CB 1.014 41.765 40.800 -0.081 0.000 1.137 76 D HN -0.032 nan 8.370 nan 0.000 0.464 77 E N 0.260 120.432 120.200 -0.047 0.000 2.042 77 E HA -0.126 4.224 4.350 0.000 0.000 0.189 77 E C 0.096 176.662 176.600 -0.057 0.000 0.974 77 E CA 0.732 57.108 56.400 -0.039 0.000 0.806 77 E CB 0.086 29.768 29.700 -0.029 0.000 0.769 77 E HN 0.304 nan 8.360 nan 0.000 0.451 78 E N 0.803 120.960 120.200 -0.071 0.000 2.003 78 E HA 0.232 4.582 4.350 0.000 0.000 0.279 78 E C -0.972 175.535 176.600 -0.156 0.000 1.132 78 E CA -0.227 56.117 56.400 -0.092 0.000 0.888 78 E CB 0.045 29.696 29.700 -0.081 0.000 1.056 78 E HN 0.215 nan 8.360 nan 0.000 0.399 79 R N 1.598 121.998 120.500 -0.166 0.000 2.716 79 R HA 0.421 4.761 4.340 0.000 0.000 0.271 79 R C -1.202 174.997 176.300 -0.169 0.000 1.028 79 R CA -0.775 55.171 56.100 -0.255 0.000 0.883 79 R CB 0.396 30.576 30.300 -0.200 0.000 1.250 79 R HN 0.380 nan 8.270 nan 0.000 0.465 80 H N 0.185 119.184 119.070 -0.118 0.000 2.582 80 H HA 0.156 4.712 4.556 0.000 0.000 0.345 80 H C 0.839 176.062 175.328 -0.175 0.000 1.104 80 H CA -0.564 55.409 56.048 -0.126 0.000 1.390 80 H CB 1.686 31.438 29.762 -0.018 0.000 1.461 80 H HN 0.308 nan 8.280 nan 0.000 0.551 81 V N 2.917 122.716 119.914 -0.191 0.000 2.380 81 V HA -0.250 3.870 4.120 0.000 0.000 0.251 81 V C 2.202 178.255 176.094 -0.068 0.000 1.063 81 V CA 2.405 64.526 62.300 -0.299 0.000 1.055 81 V CB -0.609 30.780 31.823 -0.723 0.000 0.657 81 V HN 1.075 nan 8.190 nan 0.000 0.455 82 G N -1.023 107.790 108.800 0.022 0.000 2.985 82 G HA2 -0.035 3.925 3.960 0.000 0.000 0.209 82 G HA3 -0.035 3.925 3.960 0.000 0.000 0.209 82 G C 0.102 175.057 174.900 0.092 0.000 1.165 82 G CA -0.164 45.003 45.100 0.112 0.000 0.776 82 G HN 0.445 nan 8.290 nan 0.000 0.541 83 D N 0.986 121.447 120.400 0.101 0.000 2.383 83 D HA 0.158 4.798 4.640 0.000 0.000 0.245 83 D C 0.953 177.335 176.300 0.136 0.000 1.263 83 D CA 0.111 54.197 54.000 0.143 0.000 0.936 83 D CB 1.043 41.846 40.800 0.005 0.000 1.053 83 D HN 0.133 nan 8.370 nan 0.000 0.507 84 L N 1.577 122.909 121.223 0.182 0.000 2.791 84 L HA 0.241 4.581 4.340 0.000 0.000 0.239 84 L C 1.591 178.581 176.870 0.201 0.000 1.203 84 L CA -0.398 54.555 54.840 0.189 0.000 1.002 84 L CB -0.335 41.874 42.059 0.250 0.000 1.295 84 L HN 0.516 nan 8.230 nan 0.000 0.504 85 G N 1.048 109.954 108.800 0.176 0.000 2.574 85 G HA2 -0.283 3.677 3.960 0.000 0.000 0.286 85 G HA3 -0.283 3.677 3.960 0.000 0.000 0.286 85 G C -0.057 174.920 174.900 0.128 0.000 1.212 85 G CA -0.212 44.976 45.100 0.146 0.000 0.979 85 G HN 0.369 nan 8.290 nan 0.000 0.557 86 N N -0.232 118.525 118.700 0.094 0.000 2.362 86 N HA 0.654 5.394 4.740 0.000 0.000 0.299 86 N C -0.011 175.496 175.510 -0.004 0.000 1.170 86 N CA 0.256 53.347 53.050 0.070 0.000 0.825 86 N CB 2.240 40.760 38.487 0.055 0.000 1.299 86 N HN 1.235 nan 8.380 nan 0.000 0.502 87 V N -1.960 117.929 119.914 -0.041 0.000 3.046 87 V HA 0.746 4.866 4.120 0.000 0.000 0.316 87 V C -0.165 175.914 176.094 -0.025 0.000 1.104 87 V CA -0.523 61.687 62.300 -0.151 0.000 1.006 87 V CB 1.668 33.261 31.823 -0.384 0.000 1.058 87 V HN 0.566 nan 8.190 nan 0.000 0.440 88 T N 2.347 116.880 114.554 -0.035 0.000 2.792 88 T HA 0.794 5.144 4.350 0.000 0.000 0.280 88 T C -0.103 174.612 174.700 0.026 0.000 0.990 88 T CA 0.047 62.157 62.100 0.016 0.000 0.960 88 T CB 1.377 70.243 68.868 -0.003 0.000 0.939 88 T HN 1.349 nan 8.240 nan 0.000 0.439 89 A N 3.432 126.304 122.820 0.086 0.000 2.292 89 A HA 0.638 4.958 4.320 0.000 0.000 0.319 89 A C 0.067 177.677 177.584 0.043 0.000 1.206 89 A CA -0.776 51.298 52.037 0.063 0.000 0.835 89 A CB 0.385 19.453 19.000 0.114 0.000 1.164 89 A HN 0.768 nan 8.150 nan 0.000 0.505 90 D N 1.271 121.683 120.400 0.019 0.000 2.440 90 D HA 0.105 4.745 4.640 0.000 0.000 0.269 90 D C 1.137 177.448 176.300 0.018 0.000 1.249 90 D CA -0.213 53.795 54.000 0.014 0.000 1.055 90 D CB 0.525 41.327 40.800 0.004 0.000 1.104 90 D HN 0.665 nan 8.370 nan 0.000 0.561 91 K N 0.033 120.440 120.400 0.013 0.000 2.439 91 K HA -0.093 4.227 4.320 0.000 0.000 0.197 91 K C 0.538 177.144 176.600 0.011 0.000 1.041 91 K CA 0.851 57.146 56.287 0.013 0.000 0.970 91 K CB -0.084 32.422 32.500 0.010 0.000 0.773 91 K HN 0.254 nan 8.250 nan 0.000 0.479 92 D N 0.974 121.378 120.400 0.007 0.000 2.324 92 D HA 0.074 4.714 4.640 0.000 0.000 0.235 92 D C 0.662 176.963 176.300 0.003 0.000 1.095 92 D CA 0.467 54.469 54.000 0.004 0.000 0.871 92 D CB 0.220 41.020 40.800 0.000 0.000 0.906 92 D HN 0.251 nan 8.370 nan 0.000 0.522 93 A N -1.132 121.693 122.820 0.008 0.000 2.847 93 A HA -0.149 4.171 4.320 0.000 0.000 0.263 93 A C 0.152 177.730 177.584 -0.010 0.000 1.391 93 A CA 0.950 52.991 52.037 0.006 0.000 0.866 93 A CB -2.189 16.813 19.000 0.003 0.000 1.057 93 A HN 0.288 nan 8.150 nan 0.000 0.673 94 V N -1.105 118.803 119.914 -0.010 0.000 2.715 94 V HA 0.813 4.933 4.120 0.000 0.000 0.310 94 V C 0.423 176.501 176.094 -0.026 0.000 1.054 94 V CA -0.218 62.069 62.300 -0.023 0.000 0.928 94 V CB 1.991 33.803 31.823 -0.018 0.000 1.007 94 V HN 1.486 nan 8.190 nan 0.000 0.437 95 A N 2.378 125.171 122.820 -0.046 0.000 2.310 95 A HA 0.610 4.930 4.320 0.000 0.000 0.304 95 A C -0.628 176.913 177.584 -0.072 0.000 1.231 95 A CA -0.645 51.357 52.037 -0.059 0.000 0.799 95 A CB 0.363 19.311 19.000 -0.086 0.000 1.162 95 A HN 0.783 nan 8.150 nan 0.000 0.486 96 D N 1.709 122.077 120.400 -0.054 0.000 2.304 96 D HA 0.385 5.025 4.640 0.000 0.000 0.250 96 D C -0.410 175.845 176.300 -0.077 0.000 1.107 96 D CA 0.318 54.292 54.000 -0.044 0.000 0.885 96 D CB 2.058 42.846 40.800 -0.020 0.000 1.192 96 D HN 0.197 nan 8.370 nan 0.000 0.436 97 V N 1.448 121.313 119.914 -0.082 0.000 2.555 97 V HA 0.471 4.591 4.120 0.000 0.000 0.302 97 V C -0.015 176.067 176.094 -0.020 0.000 1.038 97 V CA -0.453 61.766 62.300 -0.135 0.000 0.887 97 V CB 1.910 33.565 31.823 -0.281 0.000 0.991 97 V HN 0.535 nan 8.190 nan 0.000 0.434 98 S N 5.292 120.978 115.700 -0.022 0.000 2.614 98 S HA 0.690 5.160 4.470 0.000 0.000 0.259 98 S C -1.242 173.372 174.600 0.023 0.000 1.118 98 S CA -0.328 57.901 58.200 0.048 0.000 1.065 98 S CB 0.303 63.518 63.200 0.026 0.000 1.121 98 S HN 0.552 nan 8.310 nan 0.000 0.458 99 I N 2.735 123.341 120.570 0.059 0.000 2.828 99 I HA 0.564 4.734 4.170 0.000 0.000 0.302 99 I C -0.389 175.785 176.117 0.095 0.000 1.101 99 I CA -0.678 60.661 61.300 0.065 0.000 1.031 99 I CB 2.400 40.451 38.000 0.085 0.000 1.231 99 I HN 0.496 nan 8.210 nan 0.000 0.427 100 E N 2.839 123.089 120.200 0.083 0.000 2.246 100 E HA 0.423 4.773 4.350 0.000 0.000 0.266 100 E C -1.922 174.736 176.600 0.096 0.000 0.880 100 E CA -0.534 55.921 56.400 0.092 0.000 0.762 100 E CB 2.521 32.257 29.700 0.060 0.000 1.180 100 E HN 0.565 nan 8.360 nan 0.000 0.416 101 D N 0.594 121.066 120.400 0.119 0.000 2.732 101 D HA 0.262 4.902 4.640 0.000 0.000 0.229 101 D C -0.497 175.872 176.300 0.115 0.000 1.152 101 D CA -0.442 53.626 54.000 0.114 0.000 0.854 101 D CB 1.563 42.445 40.800 0.137 0.000 1.590 101 D HN 0.241 nan 8.370 nan 0.000 0.468 102 S N 1.002 116.761 115.700 0.098 0.000 2.855 102 S HA 0.212 4.682 4.470 0.000 0.000 0.249 102 S C 0.519 175.187 174.600 0.113 0.000 1.033 102 S CA -0.344 57.915 58.200 0.098 0.000 1.038 102 S CB 0.434 63.678 63.200 0.074 0.000 0.960 102 S HN 0.258 nan 8.310 nan 0.000 0.548 103 V N 1.784 121.770 119.914 0.119 0.000 3.048 103 V HA 0.350 4.470 4.120 0.000 0.000 0.241 103 V C 1.109 177.313 176.094 0.184 0.000 1.129 103 V CA 0.370 62.751 62.300 0.135 0.000 1.128 103 V CB -0.010 31.839 31.823 0.045 0.000 0.849 103 V HN 0.722 nan 8.190 nan 0.000 0.475 104 I N -1.276 119.384 120.570 0.149 0.000 2.945 104 I HA 0.564 4.734 4.170 0.000 0.000 0.292 104 I C 0.118 176.358 176.117 0.205 0.000 1.093 104 I CA 0.389 61.797 61.300 0.181 0.000 1.336 104 I CB 1.052 39.158 38.000 0.176 0.000 1.435 104 I HN 0.100 nan 8.210 nan 0.000 0.593 105 S N 2.445 118.263 115.700 0.197 0.000 2.607 105 S HA 0.550 5.020 4.470 0.000 0.000 0.273 105 S C -0.324 174.323 174.600 0.079 0.000 1.148 105 S CA -0.859 57.428 58.200 0.145 0.000 0.833 105 S CB 1.634 64.921 63.200 0.145 0.000 1.130 105 S HN 0.683 nan 8.310 nan 0.000 0.470 106 L N 2.836 124.093 121.223 0.057 0.000 2.928 106 L HA 0.413 4.753 4.340 0.000 0.000 0.246 106 L C -0.088 176.789 176.870 0.012 0.000 1.239 106 L CA -0.113 54.733 54.840 0.009 0.000 1.035 106 L CB -0.423 41.652 42.059 0.027 0.000 1.360 106 L HN 0.740 nan 8.230 nan 0.000 0.529 107 S N -2.323 113.394 115.700 0.028 0.000 2.686 107 S HA 0.653 5.123 4.470 0.000 0.000 0.273 107 S C -0.215 174.404 174.600 0.032 0.000 1.060 107 S CA -0.291 57.923 58.200 0.022 0.000 0.845 107 S CB 1.283 64.495 63.200 0.019 0.000 1.086 107 S HN 0.467 nan 8.310 nan 0.000 0.461 108 G N 1.560 110.372 108.800 0.020 0.000 2.741 108 G HA2 -0.137 3.823 3.960 0.000 0.000 0.222 108 G HA3 -0.137 3.823 3.960 0.000 0.000 0.222 108 G C -0.072 174.850 174.900 0.036 0.000 1.364 108 G CA 0.716 45.821 45.100 0.008 0.000 0.866 108 G HN 1.120 nan 8.290 nan 0.000 0.555 109 D N -0.537 119.860 120.400 -0.004 0.000 2.239 109 D HA -0.058 4.582 4.640 0.000 0.000 0.202 109 D C 1.607 178.082 176.300 0.291 0.000 0.993 109 D CA 1.976 56.014 54.000 0.063 0.000 0.874 109 D CB -0.167 40.598 40.800 -0.057 0.000 0.922 109 D HN 0.685 nan 8.370 nan 0.000 0.464 110 H N -1.199 117.957 119.070 0.144 0.000 2.487 110 H HA 0.283 4.839 4.556 0.000 0.000 0.290 110 H C 0.009 175.472 175.328 0.226 0.000 1.081 110 H CA -0.996 55.198 56.048 0.243 0.000 1.116 110 H CB 0.217 30.065 29.762 0.143 0.000 1.560 110 H HN 0.091 nan 8.280 nan 0.000 0.548 111 C N 2.475 121.904 119.300 0.216 0.000 2.633 111 C HA 0.012 4.472 4.460 0.000 0.000 0.415 111 C C 1.990 176.939 174.990 -0.069 0.000 1.393 111 C CA -0.144 58.907 59.018 0.056 0.000 1.700 111 C CB -1.371 26.372 27.740 0.005 0.000 2.541 111 C HN 0.704 nan 8.230 nan 0.000 0.603 112 I N 4.293 124.785 120.570 -0.130 0.000 3.956 112 I HA 0.354 4.524 4.170 0.000 0.000 0.333 112 I C 0.451 176.379 176.117 -0.315 0.000 1.302 112 I CA -0.103 61.028 61.300 -0.282 0.000 1.122 112 I CB -0.369 37.497 38.000 -0.223 0.000 1.013 112 I HN 0.449 nan 8.210 nan 0.000 0.405 113 I N 3.297 123.720 120.570 -0.244 0.000 2.556 113 I HA 0.239 4.409 4.170 0.000 0.000 0.284 113 I C 1.458 177.466 176.117 -0.182 0.000 1.114 113 I CA 1.173 62.344 61.300 -0.216 0.000 1.418 113 I CB 0.791 38.702 38.000 -0.148 0.000 1.394 113 I HN 0.527 nan 8.210 nan 0.000 0.552 114 G N 5.082 113.786 108.800 -0.159 0.000 2.195 114 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 114 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 114 G C 0.437 175.262 174.900 -0.124 0.000 0.984 114 G CA -0.321 44.709 45.100 -0.116 0.000 0.633 114 G HN 0.587 nan 8.290 nan 0.000 0.525 115 R N -0.323 120.062 120.500 -0.191 0.000 2.730 115 R HA 0.723 5.063 4.340 0.000 0.000 0.228 115 R C -0.555 175.669 176.300 -0.127 0.000 1.312 115 R CA -0.260 55.724 56.100 -0.192 0.000 1.093 115 R CB 0.467 30.547 30.300 -0.367 0.000 1.583 115 R HN 0.114 nan 8.270 nan 0.000 0.535 116 T N 1.445 115.950 114.554 -0.081 0.000 2.829 116 T HA 0.323 4.673 4.350 0.000 0.000 0.280 116 T C -1.026 173.657 174.700 -0.028 0.000 0.999 116 T CA -0.631 61.440 62.100 -0.048 0.000 0.983 116 T CB 1.319 70.170 68.868 -0.027 0.000 0.968 116 T HN 0.161 nan 8.240 nan 0.000 0.446 117 L N 4.832 126.023 121.223 -0.053 0.000 2.289 117 L HA 0.737 5.078 4.340 0.000 0.000 0.285 117 L C -1.070 175.733 176.870 -0.111 0.000 1.049 117 L CA -0.230 54.559 54.840 -0.084 0.000 0.804 117 L CB 0.899 42.926 42.059 -0.053 0.000 1.195 117 L HN 0.445 nan 8.230 nan 0.000 0.428 118 V N 5.556 125.395 119.914 -0.125 0.000 2.638 118 V HA 0.462 4.582 4.120 0.000 0.000 0.306 118 V C -0.701 175.328 176.094 -0.108 0.000 1.052 118 V CA -0.824 61.373 62.300 -0.172 0.000 0.885 118 V CB 1.929 33.529 31.823 -0.373 0.000 0.999 118 V HN 0.568 nan 8.190 nan 0.000 0.424 119 V N 4.938 124.816 119.914 -0.059 0.000 2.398 119 V HA 0.558 4.678 4.120 0.000 0.000 0.286 119 V C -0.145 175.947 176.094 -0.004 0.000 1.026 119 V CA -0.113 62.254 62.300 0.113 0.000 0.868 119 V CB 1.071 32.986 31.823 0.153 0.000 0.982 119 V HN 0.910 nan 8.190 nan 0.000 0.443 120 H N 3.790 122.973 119.070 0.189 0.000 2.499 120 H HA 0.271 4.827 4.556 0.000 0.000 0.352 120 H C 0.734 176.233 175.328 0.285 0.000 1.237 120 H CA 0.187 56.366 56.048 0.218 0.000 1.343 120 H CB 1.741 31.668 29.762 0.274 0.000 1.578 120 H HN 0.835 nan 8.280 nan 0.000 0.577 121 E N 1.038 121.462 120.200 0.372 0.000 2.106 121 E HA -0.080 4.270 4.350 0.000 0.000 0.192 121 E C -0.317 176.438 176.600 0.257 0.000 0.984 121 E CA 1.047 57.634 56.400 0.311 0.000 0.806 121 E CB 0.378 30.196 29.700 0.197 0.000 0.750 121 E HN 0.421 nan 8.360 nan 0.000 0.458 122 K N -0.406 120.103 120.400 0.183 0.000 2.313 122 K HA 0.567 4.887 4.320 0.000 0.000 0.235 122 K C -0.727 175.883 176.600 0.018 0.000 1.035 122 K CA -0.618 55.690 56.287 0.035 0.000 0.868 122 K CB 1.647 34.173 32.500 0.043 0.000 1.232 122 K HN 0.045 nan 8.250 nan 0.000 0.459 123 A N 0.955 123.751 122.820 -0.039 0.000 2.425 123 A HA 0.042 4.362 4.320 0.000 0.000 0.242 123 A C -0.384 177.236 177.584 0.061 0.000 1.077 123 A CA 0.051 52.086 52.037 -0.004 0.000 0.781 123 A CB 0.121 19.106 19.000 -0.024 0.000 1.020 123 A HN 0.672 nan 8.150 nan 0.000 0.494 124 D N 0.636 121.100 120.400 0.106 0.000 2.280 124 D HA 0.203 4.843 4.640 0.000 0.000 0.243 124 D C 0.104 176.485 176.300 0.136 0.000 1.129 124 D CA -0.301 53.803 54.000 0.173 0.000 0.848 124 D CB 1.108 42.086 40.800 0.296 0.000 1.107 124 D HN 0.503 nan 8.370 nan 0.000 0.471 125 D N 3.851 124.323 120.400 0.119 0.000 2.336 125 D HA -0.057 4.583 4.640 0.000 0.000 0.229 125 D C 1.142 177.503 176.300 0.101 0.000 1.061 125 D CA -0.126 53.925 54.000 0.086 0.000 0.875 125 D CB -0.611 40.222 40.800 0.055 0.000 0.904 125 D HN 0.557 nan 8.370 nan 0.000 0.525 126 L N -1.194 120.128 121.223 0.166 0.000 3.976 126 L HA -0.245 4.095 4.340 0.000 0.000 0.418 126 L C 1.266 178.159 176.870 0.038 0.000 1.177 126 L CA 0.296 55.188 54.840 0.087 0.000 0.968 126 L CB -2.358 39.717 42.059 0.028 0.000 1.933 126 L HN 0.432 nan 8.230 nan 0.000 0.976 127 G N -0.358 108.532 108.800 0.148 0.000 2.147 127 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 127 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 127 G C 0.542 175.462 174.900 0.033 0.000 1.005 127 G CA 0.649 45.806 45.100 0.095 0.000 0.713 127 G HN 0.570 nan 8.290 nan 0.000 0.515 128 K N -0.153 120.267 120.400 0.033 0.000 2.455 128 K HA 0.345 4.665 4.320 0.000 0.000 0.206 128 K C 2.182 178.792 176.600 0.016 0.000 1.027 128 K CA 0.274 56.571 56.287 0.015 0.000 1.113 128 K CB 0.614 33.121 32.500 0.011 0.000 0.850 128 K HN 0.258 nan 8.250 nan 0.000 0.503 129 G N 0.657 109.470 108.800 0.022 0.000 2.484 129 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 129 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 129 G C 1.143 176.047 174.900 0.007 0.000 1.130 129 G CA 0.746 45.854 45.100 0.014 0.000 0.784 129 G HN 0.420 nan 8.290 nan 0.000 0.543 130 G N 0.093 108.896 108.800 0.005 0.000 2.253 130 G HA2 -0.320 3.640 3.960 0.000 0.000 0.251 130 G HA3 -0.320 3.640 3.960 0.000 0.000 0.251 130 G C 0.478 175.378 174.900 -0.000 0.000 0.998 130 G CA 0.709 45.810 45.100 0.002 0.000 0.621 130 G HN 1.031 nan 8.290 nan 0.000 0.524 131 N N 0.430 119.129 118.700 -0.001 0.000 2.530 131 N HA 0.514 5.254 4.740 0.000 0.000 0.283 131 N C 0.949 176.455 175.510 -0.007 0.000 1.238 131 N CA -0.068 52.979 53.050 -0.005 0.000 0.971 131 N CB 0.427 38.910 38.487 -0.006 0.000 1.195 131 N HN 0.295 nan 8.380 nan 0.000 0.583 132 E N -0.689 119.505 120.200 -0.010 0.000 2.110 132 E HA -0.208 4.142 4.350 0.000 0.000 0.193 132 E C 0.784 177.370 176.600 -0.023 0.000 0.988 132 E CA 1.154 57.546 56.400 -0.013 0.000 0.804 132 E CB -0.057 29.636 29.700 -0.013 0.000 0.745 132 E HN 0.689 nan 8.360 nan 0.000 0.458 133 E N 0.908 121.089 120.200 -0.031 0.000 2.265 133 E HA -0.143 4.207 4.350 0.000 0.000 0.196 133 E C 1.968 178.524 176.600 -0.073 0.000 0.996 133 E CA 0.821 57.188 56.400 -0.055 0.000 0.832 133 E CB -0.172 29.498 29.700 -0.050 0.000 0.756 133 E HN 0.087 nan 8.360 nan 0.000 0.491 134 S N -1.021 114.658 115.700 -0.036 0.000 2.368 134 S HA -0.138 4.332 4.470 0.000 0.000 0.225 134 S C 1.823 176.441 174.600 0.029 0.000 1.030 134 S CA 1.851 60.045 58.200 -0.009 0.000 0.999 134 S CB -0.497 62.713 63.200 0.016 0.000 0.844 134 S HN 0.560 nan 8.310 nan 0.000 0.459 135 T N -1.380 113.185 114.554 0.017 0.000 3.148 135 T HA 0.272 4.622 4.350 0.000 0.000 0.253 135 T C 1.263 175.995 174.700 0.053 0.000 1.134 135 T CA 0.212 62.337 62.100 0.041 0.000 1.051 135 T CB 0.048 68.923 68.868 0.012 0.000 0.959 135 T HN 0.381 nan 8.240 nan 0.000 0.525 136 K N 1.102 121.485 120.400 -0.028 0.000 2.313 136 K HA 0.119 4.439 4.320 0.000 0.000 0.215 136 K C 2.285 178.690 176.600 -0.325 0.000 1.109 136 K CA 1.023 57.270 56.287 -0.067 0.000 0.895 136 K CB 0.177 32.611 32.500 -0.109 0.000 1.234 136 K HN 0.363 nan 8.250 nan 0.000 0.463 137 T N -2.632 111.638 114.554 -0.472 0.000 3.044 137 T HA 0.225 4.575 4.350 0.000 0.000 0.260 137 T C 1.291 175.564 174.700 -0.711 0.000 1.019 137 T CA 0.471 62.141 62.100 -0.716 0.000 0.921 137 T CB 0.864 69.475 68.868 -0.428 0.000 1.053 137 T HN 0.395 nan 8.240 nan 0.000 0.533 138 G N 2.591 111.049 108.800 -0.569 0.000 2.168 138 G HA2 -0.354 3.606 3.960 0.000 0.000 0.263 138 G HA3 -0.354 3.606 3.960 0.000 0.000 0.263 138 G C 0.449 175.306 174.900 -0.072 0.000 0.977 138 G CA 0.176 45.163 45.100 -0.189 0.000 0.659 138 G HN 0.658 nan 8.290 nan 0.000 0.533 139 N N -2.228 116.405 118.700 -0.112 0.000 2.747 139 N HA -0.265 4.475 4.740 0.000 0.000 0.249 139 N C 1.402 176.901 175.510 -0.018 0.000 1.107 139 N CA 1.418 54.438 53.050 -0.050 0.000 0.707 139 N CB -1.390 37.087 38.487 -0.017 0.000 1.054 139 N HN 1.546 nan 8.380 nan 0.000 0.555 140 A N 0.069 122.864 122.820 -0.042 0.000 2.209 140 A HA 0.399 4.719 4.320 0.000 0.000 0.212 140 A C 1.576 179.211 177.584 0.086 0.000 1.158 140 A CA 1.801 53.849 52.037 0.019 0.000 0.742 140 A CB -0.242 18.750 19.000 -0.014 0.000 0.790 140 A HN 1.227 nan 8.150 nan 0.000 0.472 141 G N -0.519 108.321 108.800 0.068 0.000 2.593 141 G HA2 -0.084 3.876 3.960 0.000 0.000 0.237 141 G HA3 -0.084 3.876 3.960 0.000 0.000 0.237 141 G C 0.315 175.376 174.900 0.269 0.000 1.312 141 G CA 0.242 45.423 45.100 0.135 0.000 0.896 141 G HN 1.750 nan 8.290 nan 0.000 0.574 142 S N -0.223 115.608 115.700 0.219 0.000 2.584 142 S HA 0.504 4.974 4.470 0.000 0.000 0.270 142 S C 0.553 175.276 174.600 0.206 0.000 1.346 142 S CA 0.372 58.693 58.200 0.202 0.000 1.018 142 S CB 0.801 64.066 63.200 0.110 0.000 0.899 142 S HN 0.821 nan 8.310 nan 0.000 0.542 143 R N 1.846 122.379 120.500 0.055 0.000 2.210 143 R HA 0.293 4.633 4.340 0.000 0.000 0.338 143 R C 0.533 176.782 176.300 -0.085 0.000 1.062 143 R CA -0.297 55.707 56.100 -0.159 0.000 0.902 143 R CB 0.147 30.317 30.300 -0.218 0.000 1.050 143 R HN 0.651 nan 8.270 nan 0.000 0.461 144 L N 1.424 122.603 121.223 -0.074 0.000 2.209 144 L HA 0.196 4.536 4.340 0.000 0.000 0.207 144 L C 0.843 177.676 176.870 -0.061 0.000 1.094 144 L CA 0.526 55.342 54.840 -0.040 0.000 0.790 144 L CB 0.008 42.053 42.059 -0.024 0.000 0.932 144 L HN 0.665 nan 8.230 nan 0.000 0.447 145 A N -0.968 121.800 122.820 -0.087 0.000 2.605 145 A HA 0.614 4.935 4.320 0.000 0.000 0.294 145 A C -1.127 176.402 177.584 -0.093 0.000 1.062 145 A CA -0.536 51.457 52.037 -0.073 0.000 0.682 145 A CB 1.153 20.125 19.000 -0.047 0.000 1.278 145 A HN 0.229 nan 8.150 nan 0.000 0.410 146 c N -1.020 117.534 118.600 -0.077 0.000 3.320 146 c HA 1.065 5.635 4.570 0.000 0.000 0.335 146 c C 0.102 174.162 174.090 -0.051 0.000 1.430 146 c CA -0.120 56.159 56.329 -0.084 0.000 1.271 146 c CB 1.195 43.627 42.510 -0.130 0.000 1.609 146 c HN 2.569 nan 8.230 nan 0.000 0.457 147 G N -0.362 108.411 108.800 -0.044 0.000 2.601 147 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 147 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 147 G C -1.743 173.137 174.900 -0.033 0.000 1.456 147 G CA -0.434 44.648 45.100 -0.029 0.000 0.804 147 G HN 1.288 nan 8.290 nan 0.000 0.499 148 V N 1.142 121.036 119.914 -0.034 0.000 2.546 148 V HA 0.333 4.453 4.120 0.000 0.000 0.284 148 V C 0.548 176.605 176.094 -0.063 0.000 1.050 148 V CA -0.434 61.837 62.300 -0.048 0.000 0.981 148 V CB 1.444 33.242 31.823 -0.041 0.000 0.990 148 V HN 0.553 nan 8.190 nan 0.000 0.474 149 I N 4.423 124.925 120.570 -0.112 0.000 2.347 149 I HA 0.352 4.522 4.170 0.000 0.000 0.294 149 I C 0.988 177.013 176.117 -0.153 0.000 1.090 149 I CA 0.471 61.666 61.300 -0.176 0.000 1.314 149 I CB 0.378 38.166 38.000 -0.354 0.000 1.423 149 I HN 0.741 nan 8.210 nan 0.000 0.503 150 G N 6.779 115.520 108.800 -0.098 0.000 2.417 150 G HA2 0.633 4.593 3.960 0.000 0.000 0.334 150 G HA3 0.633 4.593 3.960 0.000 0.000 0.334 150 G C -0.194 174.670 174.900 -0.061 0.000 1.150 150 G CA -0.797 44.259 45.100 -0.072 0.000 0.923 150 G HN 0.475 nan 8.290 nan 0.000 0.485 151 I N 0.995 121.536 120.570 -0.050 0.000 2.710 151 I HA 0.265 4.435 4.170 0.000 0.000 0.286 151 I C 0.914 177.025 176.117 -0.009 0.000 1.181 151 I CA 0.305 61.587 61.300 -0.030 0.000 1.430 151 I CB 0.788 38.774 38.000 -0.022 0.000 1.367 151 I HN 0.505 nan 8.210 nan 0.000 0.577 152 A N 6.150 128.975 122.820 0.008 0.000 2.430 152 A HA 0.523 4.843 4.320 0.000 0.000 0.300 152 A C -0.526 177.076 177.584 0.030 0.000 1.124 152 A CA -0.610 51.439 52.037 0.020 0.000 0.766 152 A CB 1.655 20.671 19.000 0.027 0.000 1.328 152 A HN 0.727 nan 8.150 nan 0.000 0.424 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481