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 3gqe_1_B DATA FIRST_RESID 1 DATA SEQUENCE APSYHVVRGD IATATEGVII NAANSKGQPG GGVCGALYKK FPESFDLQPI DATA SEQUENCE EVGKARLVKG AAKHIIHAVG PNFNKVSEVE GDKQLAEAYE SIAKIVNDNN DATA SEQUENCE YKSVAIPLLS TGIFSGNKDR LTQSLNHLLT ALDTTDADVA IYCRDKKWEM DATA SEQUENCE TLKEAVAR 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 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 P HA 0.466 nan 4.420 nan 0.000 0.272 2 P C -0.100 177.054 177.300 -0.243 0.000 1.230 2 P CA 0.109 63.097 63.100 -0.186 0.000 0.788 2 P CB 1.261 32.808 31.700 -0.255 0.000 0.949 3 S N 0.543 116.036 115.700 -0.345 0.000 2.542 3 S HA 0.670 5.137 4.470 -0.004 0.000 0.293 3 S C -1.436 172.921 174.600 -0.405 0.000 1.089 3 S CA -0.652 57.401 58.200 -0.246 0.000 0.961 3 S CB 0.946 64.111 63.200 -0.059 0.000 1.062 3 S HN 0.338 nan 8.310 nan 0.000 0.483 4 Y N 2.187 122.535 120.300 0.079 0.000 2.425 4 Y HA 0.611 5.158 4.550 -0.005 0.000 0.344 4 Y C 0.352 176.331 175.900 0.131 0.000 0.969 4 Y CA -0.749 57.389 58.100 0.063 0.000 1.052 4 Y CB 1.804 40.269 38.460 0.008 0.000 1.215 4 Y HN 0.915 nan 8.280 nan 0.000 0.451 5 H N 0.117 119.271 119.070 0.140 0.000 2.894 5 H HA 0.662 5.215 4.556 -0.004 0.000 0.367 5 H C -1.853 173.498 175.328 0.039 0.000 1.144 5 H CA -1.174 54.917 56.048 0.071 0.000 1.180 5 H CB 0.880 30.660 29.762 0.031 0.000 1.758 5 H HN 0.454 nan 8.280 nan 0.000 0.541 6 V N 2.671 122.578 119.914 -0.011 0.000 2.498 6 V HA 0.280 4.398 4.120 -0.004 0.000 0.279 6 V C 0.240 176.254 176.094 -0.132 0.000 1.048 6 V CA -0.698 61.553 62.300 -0.081 0.000 0.967 6 V CB 1.101 32.911 31.823 -0.022 0.000 0.988 6 V HN 0.555 nan 8.190 nan 0.000 0.473 7 V N 5.458 125.181 119.914 -0.318 0.000 2.531 7 V HA 0.475 4.592 4.120 -0.004 0.000 0.301 7 V C 0.052 175.882 176.094 -0.439 0.000 1.034 7 V CA -0.811 61.211 62.300 -0.464 0.000 0.865 7 V CB 1.797 33.053 31.823 -0.946 0.000 0.995 7 V HN 0.900 nan 8.190 nan 0.000 0.424 8 R N 3.259 123.637 120.500 -0.204 0.000 2.207 8 R HA 0.691 5.028 4.340 -0.004 0.000 0.334 8 R C 0.235 176.511 176.300 -0.040 0.000 1.013 8 R CA 0.563 56.612 56.100 -0.084 0.000 0.858 8 R CB 0.845 31.136 30.300 -0.015 0.000 1.094 8 R HN 1.023 nan 8.270 nan 0.000 0.457 9 G N 2.307 111.143 108.800 0.061 0.000 2.360 9 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.276 9 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.276 9 G C -1.792 173.267 174.900 0.266 0.000 1.256 9 G CA -0.711 44.481 45.100 0.153 0.000 0.890 9 G HN 0.519 nan 8.290 nan 0.000 0.486 10 D N 0.368 120.901 120.400 0.221 0.000 2.339 10 D HA 0.295 4.932 4.640 -0.004 0.000 0.241 10 D C 1.488 177.841 176.300 0.088 0.000 1.183 10 D CA -0.530 53.555 54.000 0.141 0.000 0.859 10 D CB 1.001 41.847 40.800 0.076 0.000 1.067 10 D HN 0.363 nan 8.370 nan 0.000 0.484 11 I N 3.390 123.908 120.570 -0.085 0.000 2.530 11 I HA -0.262 3.906 4.170 -0.004 0.000 0.257 11 I C 1.793 177.768 176.117 -0.237 0.000 1.179 11 I CA 0.835 61.822 61.300 -0.522 0.000 1.440 11 I CB 0.222 37.923 38.000 -0.498 0.000 1.087 11 I HN 0.507 nan 8.210 nan 0.000 0.440 12 A N -0.148 122.647 122.820 -0.042 0.000 2.121 12 A HA -0.184 4.134 4.320 -0.004 0.000 0.218 12 A C 2.116 179.756 177.584 0.092 0.000 1.154 12 A CA 1.834 53.918 52.037 0.079 0.000 0.679 12 A CB -0.891 18.138 19.000 0.047 0.000 0.795 12 A HN 0.570 nan 8.150 nan 0.000 0.458 13 T N -2.917 111.664 114.554 0.046 0.000 3.107 13 T HA 0.529 4.876 4.350 -0.004 0.000 0.249 13 T C 0.791 175.544 174.700 0.089 0.000 1.096 13 T CA 0.373 62.520 62.100 0.078 0.000 1.012 13 T CB -0.474 68.447 68.868 0.087 0.000 0.977 13 T HN 0.643 nan 8.240 nan 0.000 0.527 14 A N 2.258 125.085 122.820 0.013 0.000 2.565 14 A HA 0.365 4.683 4.320 -0.004 0.000 0.237 14 A C 1.699 179.314 177.584 0.052 0.000 1.053 14 A CA 0.452 52.503 52.037 0.023 0.000 0.755 14 A CB -0.033 18.840 19.000 -0.211 0.000 0.980 14 A HN 0.594 nan 8.150 nan 0.000 0.506 15 T N -0.122 114.488 114.554 0.092 0.000 3.081 15 T HA 0.049 4.396 4.350 -0.004 0.000 0.255 15 T C 0.531 175.244 174.700 0.021 0.000 1.113 15 T CA 0.563 62.698 62.100 0.059 0.000 1.082 15 T CB -0.253 68.659 68.868 0.073 0.000 0.939 15 T HN 0.765 nan 8.240 nan 0.000 0.506 16 E N 1.469 121.679 120.200 0.017 0.000 2.392 16 E HA 0.280 4.627 4.350 -0.004 0.000 0.256 16 E C 1.355 177.896 176.600 -0.099 0.000 1.145 16 E CA -0.051 56.338 56.400 -0.019 0.000 0.929 16 E CB 0.257 29.960 29.700 0.005 0.000 0.998 16 E HN 0.228 nan 8.360 nan 0.000 0.442 17 G N 0.302 109.029 108.800 -0.121 0.000 2.484 17 G HA2 0.038 3.996 3.960 -0.004 0.000 0.218 17 G HA3 0.038 3.996 3.960 -0.004 0.000 0.218 17 G C 0.182 174.884 174.900 -0.330 0.000 1.130 17 G CA 0.242 45.217 45.100 -0.208 0.000 0.784 17 G HN 0.242 nan 8.290 nan 0.000 0.543 18 V N 0.963 120.684 119.914 -0.321 0.000 2.577 18 V HA 0.500 4.617 4.120 -0.004 0.000 0.303 18 V C -0.811 175.124 176.094 -0.264 0.000 1.042 18 V CA -0.694 61.369 62.300 -0.394 0.000 0.872 18 V CB 1.999 33.441 31.823 -0.634 0.000 0.998 18 V HN 0.110 nan 8.190 nan 0.000 0.423 19 I N 5.346 125.755 120.570 -0.269 0.000 2.465 19 I HA 0.476 4.644 4.170 -0.004 0.000 0.291 19 I C -0.859 175.125 176.117 -0.220 0.000 1.014 19 I CA -0.738 60.427 61.300 -0.225 0.000 1.093 19 I CB 2.180 40.037 38.000 -0.237 0.000 1.267 19 I HN 0.387 nan 8.210 nan 0.000 0.431 20 I N 5.288 125.763 120.570 -0.158 0.000 2.371 20 I HA 0.092 4.259 4.170 -0.004 0.000 0.290 20 I C 0.345 176.375 176.117 -0.144 0.000 1.028 20 I CA 0.043 61.255 61.300 -0.146 0.000 1.345 20 I CB 0.540 38.508 38.000 -0.053 0.000 1.407 20 I HN 0.477 nan 8.210 nan 0.000 0.501 21 N N 5.600 124.173 118.700 -0.210 0.000 2.420 21 N HA 0.366 5.104 4.740 -0.004 0.000 0.249 21 N C -0.265 175.219 175.510 -0.043 0.000 1.033 21 N CA -0.446 52.538 53.050 -0.111 0.000 0.944 21 N CB 1.003 39.394 38.487 -0.160 0.000 1.113 21 N HN 0.662 nan 8.380 nan 0.000 0.502 22 A N 3.311 126.120 122.820 -0.017 0.000 2.898 22 A HA 0.446 4.764 4.320 -0.004 0.000 0.288 22 A C 0.700 178.271 177.584 -0.022 0.000 1.771 22 A CA -0.132 51.892 52.037 -0.022 0.000 1.383 22 A CB -1.325 17.653 19.000 -0.037 0.000 1.028 22 A HN 0.840 nan 8.150 nan 0.000 0.595 23 A N 2.969 125.813 122.820 0.039 0.000 2.287 23 A HA 0.556 4.873 4.320 -0.004 0.000 0.273 23 A C 0.568 178.208 177.584 0.095 0.000 1.091 23 A CA -0.305 51.785 52.037 0.088 0.000 0.817 23 A CB 0.161 19.250 19.000 0.148 0.000 1.069 23 A HN 0.961 nan 8.150 nan 0.000 0.492 24 N N -1.083 117.684 118.700 0.111 0.000 2.502 24 N HA 0.228 4.966 4.740 -0.004 0.000 0.280 24 N C 0.668 176.254 175.510 0.127 0.000 1.223 24 N CA -0.084 53.091 53.050 0.209 0.000 0.966 24 N CB 0.495 39.118 38.487 0.226 0.000 1.203 24 N HN 0.517 nan 8.380 nan 0.000 0.565 25 S N -1.065 114.698 115.700 0.106 0.000 2.500 25 S HA -0.090 4.377 4.470 -0.004 0.000 0.239 25 S C 0.778 175.393 174.600 0.025 0.000 0.989 25 S CA 0.647 58.875 58.200 0.047 0.000 0.951 25 S CB -0.503 62.709 63.200 0.019 0.000 0.759 25 S HN 0.653 nan 8.310 nan 0.000 0.523 26 K N 0.522 120.940 120.400 0.030 0.000 2.374 26 K HA 0.325 4.642 4.320 -0.004 0.000 0.196 26 K C 1.350 177.950 176.600 0.000 0.000 1.023 26 K CA 0.335 56.627 56.287 0.008 0.000 1.103 26 K CB 0.067 32.568 32.500 0.002 0.000 0.848 26 K HN 0.488 nan 8.250 nan 0.000 0.528 27 G N 1.482 110.289 108.800 0.012 0.000 2.199 27 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.254 27 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.254 27 G C 0.011 174.983 174.900 0.121 0.000 0.982 27 G CA -0.041 45.047 45.100 -0.020 0.000 0.632 27 G HN 0.365 nan 8.290 nan 0.000 0.529 28 Q N 1.075 120.940 119.800 0.110 0.000 2.492 28 Q HA 0.397 4.734 4.340 -0.004 0.000 0.238 28 Q C -2.318 173.798 176.000 0.193 0.000 1.045 28 Q CA -1.450 54.422 55.803 0.115 0.000 0.934 28 Q CB 0.375 29.091 28.738 -0.037 0.000 1.276 28 Q HN 0.213 nan 8.270 nan 0.000 0.521 29 P HA -0.064 nan 4.420 nan 0.000 0.268 29 P C 0.397 177.684 177.300 -0.021 0.000 1.204 29 P CA 0.329 63.509 63.100 0.134 0.000 0.768 29 P CB 0.506 32.267 31.700 0.101 0.000 0.842 30 G N 3.216 111.941 108.800 -0.124 0.000 2.450 30 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.220 30 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.220 30 G C 1.548 176.252 174.900 -0.326 0.000 1.130 30 G CA 0.794 45.672 45.100 -0.369 0.000 0.760 30 G HN 0.632 nan 8.290 nan 0.000 0.557 31 G N -0.568 108.112 108.800 -0.200 0.000 2.848 31 G HA2 0.452 4.410 3.960 -0.004 0.000 0.208 31 G HA3 0.452 4.410 3.960 -0.004 0.000 0.208 31 G C 0.629 175.479 174.900 -0.082 0.000 1.152 31 G CA 0.788 45.807 45.100 -0.134 0.000 0.789 31 G HN 1.200 nan 8.290 nan 0.000 0.531 32 G N -1.998 106.756 108.800 -0.076 0.000 2.345 32 G HA2 0.160 4.117 3.960 -0.004 0.000 0.310 32 G HA3 0.160 4.117 3.960 -0.004 0.000 0.310 32 G C 0.353 175.203 174.900 -0.083 0.000 1.476 32 G CA 0.011 45.074 45.100 -0.062 0.000 0.978 32 G HN 0.519 nan 8.290 nan 0.000 0.656 33 V N -0.426 119.425 119.914 -0.104 0.000 2.469 33 V HA -0.093 4.024 4.120 -0.004 0.000 0.251 33 V C 1.857 177.825 176.094 -0.209 0.000 1.064 33 V CA 2.483 64.669 62.300 -0.190 0.000 1.066 33 V CB -0.429 31.295 31.823 -0.165 0.000 0.667 33 V HN 0.979 nan 8.190 nan 0.000 0.461 34 C N 1.557 120.807 119.300 -0.084 0.000 2.548 34 C HA 0.537 4.995 4.460 -0.004 0.000 0.297 34 C C 1.330 176.323 174.990 0.005 0.000 1.422 34 C CA -0.746 58.270 59.018 -0.004 0.000 1.785 34 C CB -1.564 26.177 27.740 0.001 0.000 2.593 34 C HN 0.630 nan 8.230 nan 0.000 0.545 35 G N 0.550 109.345 108.800 -0.009 0.000 2.474 35 G HA2 0.337 4.294 3.960 -0.004 0.000 0.233 35 G HA3 0.337 4.294 3.960 -0.004 0.000 0.233 35 G C 1.122 176.043 174.900 0.035 0.000 1.278 35 G CA 0.484 45.591 45.100 0.013 0.000 0.861 35 G HN 0.606 nan 8.290 nan 0.000 0.567 36 A N 2.072 124.906 122.820 0.024 0.000 1.948 36 A HA -0.129 4.189 4.320 -0.004 0.000 0.220 36 A C 2.361 179.964 177.584 0.032 0.000 1.177 36 A CA 1.667 53.710 52.037 0.009 0.000 0.636 36 A CB -0.305 18.698 19.000 0.005 0.000 0.815 36 A HN 0.588 nan 8.150 nan 0.000 0.449 37 L N -2.232 119.068 121.223 0.128 0.000 2.156 37 L HA -0.048 4.289 4.340 -0.004 0.000 0.208 37 L C 2.228 179.274 176.870 0.293 0.000 1.095 37 L CA 1.830 56.843 54.840 0.288 0.000 0.770 37 L CB -0.888 41.398 42.059 0.378 0.000 0.914 37 L HN 0.614 nan 8.230 nan 0.000 0.439 38 Y N -0.190 120.035 120.300 -0.125 0.000 2.269 38 Y HA -0.120 4.427 4.550 -0.005 0.000 0.294 38 Y C 2.377 178.119 175.900 -0.264 0.000 1.120 38 Y CA 1.397 59.159 58.100 -0.564 0.000 1.159 38 Y CB -0.010 37.902 38.460 -0.913 0.000 1.024 38 Y HN 0.019 nan 8.280 nan 0.000 0.532 39 K N 0.377 120.647 120.400 -0.216 0.000 2.113 39 K HA -0.259 4.059 4.320 -0.004 0.000 0.208 39 K C 2.114 178.520 176.600 -0.322 0.000 1.047 39 K CA 2.032 58.166 56.287 -0.254 0.000 0.928 39 K CB -0.144 32.288 32.500 -0.114 0.000 0.716 39 K HN 0.280 nan 8.250 nan 0.000 0.446 40 K N -0.190 120.015 120.400 -0.325 0.000 2.098 40 K HA -0.023 4.295 4.320 -0.004 0.000 0.203 40 K C 0.212 176.397 176.600 -0.692 0.000 1.051 40 K CA 0.824 56.772 56.287 -0.567 0.000 0.957 40 K CB 0.307 32.352 32.500 -0.757 0.000 0.738 40 K HN -0.059 nan 8.250 nan 0.000 0.447 41 F N 1.002 120.924 119.950 -0.046 0.000 2.739 41 F HA 0.329 4.854 4.527 -0.003 0.000 0.345 41 F C -2.091 173.742 175.800 0.055 0.000 1.373 41 F CA -2.294 55.724 58.000 0.030 0.000 1.160 41 F CB 1.400 40.469 39.000 0.115 0.000 1.137 41 F HN 0.016 nan 8.300 nan 0.000 0.524 42 P HA -0.188 nan 4.420 nan 0.000 0.231 42 P C 1.142 178.511 177.300 0.114 0.000 1.158 42 P CA 1.277 64.195 63.100 -0.304 0.000 0.763 42 P CB 0.195 31.519 31.700 -0.626 0.000 0.805 43 E N -0.693 119.614 120.200 0.179 0.000 2.474 43 E HA 0.057 4.404 4.350 -0.004 0.000 0.194 43 E C 0.666 177.405 176.600 0.232 0.000 1.041 43 E CA 0.399 56.908 56.400 0.181 0.000 0.874 43 E CB -0.477 29.299 29.700 0.127 0.000 0.914 43 E HN 0.063 nan 8.360 nan 0.000 0.498 44 S N 0.265 116.164 115.700 0.331 0.000 2.622 44 S HA 0.285 4.752 4.470 -0.004 0.000 0.236 44 S C -0.646 174.105 174.600 0.252 0.000 0.956 44 S CA -0.437 57.904 58.200 0.236 0.000 0.971 44 S CB -0.385 62.891 63.200 0.127 0.000 0.782 44 S HN 0.141 nan 8.310 nan 0.000 0.468 45 F N 2.159 122.242 119.950 0.222 0.000 2.445 45 F HA 0.272 4.798 4.527 -0.003 0.000 0.348 45 F C 0.656 176.487 175.800 0.051 0.000 1.125 45 F CA -1.117 56.979 58.000 0.160 0.000 0.983 45 F CB 1.454 40.645 39.000 0.320 0.000 1.198 45 F HN 0.062 nan 8.300 nan 0.000 0.436 46 D N 2.130 122.552 120.400 0.036 0.000 2.249 46 D HA -0.037 4.600 4.640 -0.004 0.000 0.205 46 D C 0.867 177.184 176.300 0.027 0.000 0.962 46 D CA 0.516 54.536 54.000 0.032 0.000 0.860 46 D CB -0.032 40.755 40.800 -0.021 0.000 0.955 46 D HN 0.500 nan 8.370 nan 0.000 0.505 47 L N -0.588 120.631 121.223 -0.007 0.000 3.717 47 L HA -0.206 4.131 4.340 -0.004 0.000 0.411 47 L C -0.575 176.281 176.870 -0.022 0.000 1.233 47 L CA 0.154 54.992 54.840 -0.002 0.000 0.917 47 L CB -1.848 40.227 42.059 0.027 0.000 1.902 47 L HN 0.238 nan 8.230 nan 0.000 0.894 48 Q N -0.196 119.576 119.800 -0.047 0.000 2.214 48 Q HA 0.585 4.923 4.340 -0.004 0.000 0.251 48 Q C -2.134 173.841 176.000 -0.040 0.000 0.936 48 Q CA -1.854 53.928 55.803 -0.036 0.000 0.894 48 Q CB 1.075 29.793 28.738 -0.034 0.000 1.252 48 Q HN -0.041 nan 8.270 nan 0.000 0.448 49 P HA 0.288 nan 4.420 nan 0.000 0.274 49 P C -0.678 176.610 177.300 -0.019 0.000 1.237 49 P CA 0.092 63.181 63.100 -0.018 0.000 0.793 49 P CB 0.555 32.248 31.700 -0.013 0.000 0.977 50 I N 0.235 120.799 120.570 -0.011 0.000 2.644 50 I HA 0.247 4.415 4.170 -0.004 0.000 0.291 50 I C 0.326 176.442 176.117 -0.003 0.000 1.180 50 I CA -0.900 60.397 61.300 -0.006 0.000 1.040 50 I CB 2.084 40.085 38.000 0.003 0.000 1.255 50 I HN 0.355 nan 8.210 nan 0.000 0.422 51 E N 5.125 125.320 120.200 -0.009 0.000 2.349 51 E HA 0.455 4.802 4.350 -0.004 0.000 0.262 51 E C -0.681 175.907 176.600 -0.020 0.000 1.088 51 E CA -0.852 55.538 56.400 -0.017 0.000 0.899 51 E CB 1.369 31.056 29.700 -0.021 0.000 1.044 51 E HN 0.261 nan 8.360 nan 0.000 0.420 52 V N 2.075 121.967 119.914 -0.037 0.000 2.557 52 V HA 0.215 4.333 4.120 -0.004 0.000 0.301 52 V C 1.399 177.462 176.094 -0.052 0.000 1.026 52 V CA 1.590 63.858 62.300 -0.054 0.000 1.137 52 V CB -0.159 31.607 31.823 -0.095 0.000 0.917 52 V HN 1.053 nan 8.190 nan 0.000 0.484 53 G N 3.890 112.660 108.800 -0.050 0.000 2.179 53 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.220 53 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.220 53 G C -0.007 174.874 174.900 -0.032 0.000 0.990 53 G CA 0.158 45.227 45.100 -0.051 0.000 0.646 53 G HN 0.644 nan 8.290 nan 0.000 0.517 54 K N 0.100 120.489 120.400 -0.020 0.000 2.258 54 K HA 0.936 5.253 4.320 -0.004 0.000 0.236 54 K C 0.025 176.627 176.600 0.003 0.000 1.008 54 K CA 0.250 56.533 56.287 -0.007 0.000 0.869 54 K CB 2.032 34.529 32.500 -0.005 0.000 1.171 54 K HN 0.947 nan 8.250 nan 0.000 0.447 55 A N 0.736 123.563 122.820 0.012 0.000 2.549 55 A HA 0.786 5.103 4.320 -0.004 0.000 0.297 55 A C -1.601 176.002 177.584 0.031 0.000 1.061 55 A CA -0.635 51.416 52.037 0.024 0.000 0.690 55 A CB 1.558 20.570 19.000 0.019 0.000 1.287 55 A HN 0.626 nan 8.150 nan 0.000 0.402 56 R N 1.618 122.149 120.500 0.052 0.000 2.538 56 R HA 0.565 4.903 4.340 -0.004 0.000 0.292 56 R C -1.835 174.510 176.300 0.076 0.000 1.008 56 R CA -0.682 55.450 56.100 0.053 0.000 0.896 56 R CB 1.308 31.630 30.300 0.037 0.000 1.187 56 R HN 0.761 nan 8.270 nan 0.000 0.440 57 L N 5.037 126.286 121.223 0.043 0.000 2.360 57 L HA 0.325 4.663 4.340 -0.004 0.000 0.276 57 L C -1.194 175.691 176.870 0.024 0.000 1.121 57 L CA 0.188 55.042 54.840 0.024 0.000 0.845 57 L CB 1.467 43.545 42.059 0.032 0.000 1.143 57 L HN 0.443 nan 8.230 nan 0.000 0.452 58 V N 6.024 125.953 119.914 0.025 0.000 2.334 58 V HA 0.339 4.456 4.120 -0.004 0.000 0.281 58 V C 0.116 176.195 176.094 -0.026 0.000 1.016 58 V CA -0.917 61.396 62.300 0.021 0.000 0.832 58 V CB 1.063 32.940 31.823 0.090 0.000 0.999 58 V HN 0.678 nan 8.190 nan 0.000 0.439 59 K N 3.340 123.690 120.400 -0.083 0.000 2.368 59 K HA 0.545 4.863 4.320 -0.004 0.000 0.282 59 K C 0.483 177.128 176.600 0.076 0.000 1.035 59 K CA 0.084 56.276 56.287 -0.159 0.000 0.973 59 K CB 1.172 33.496 32.500 -0.293 0.000 0.957 59 K HN 0.855 nan 8.250 nan 0.000 0.474 60 G N 0.496 109.459 108.800 0.270 0.000 2.563 60 G HA2 0.458 4.415 3.960 -0.004 0.000 0.302 60 G HA3 0.458 4.415 3.960 -0.004 0.000 0.302 60 G C 0.503 175.484 174.900 0.134 0.000 1.301 60 G CA -0.495 44.698 45.100 0.155 0.000 0.965 60 G HN 0.562 nan 8.290 nan 0.000 0.480 61 A N 0.672 123.548 122.820 0.092 0.000 1.892 61 A HA 0.135 4.452 4.320 -0.004 0.000 0.218 61 A C 2.588 180.186 177.584 0.023 0.000 1.188 61 A CA 3.050 55.125 52.037 0.064 0.000 0.631 61 A CB -0.667 18.372 19.000 0.064 0.000 0.822 61 A HN 1.432 nan 8.150 nan 0.000 0.447 62 A N -2.134 120.709 122.820 0.037 0.000 1.887 62 A HA 0.376 4.693 4.320 -0.004 0.000 0.212 62 A C 1.095 178.590 177.584 -0.149 0.000 1.198 62 A CA 1.518 53.573 52.037 0.030 0.000 0.628 62 A CB 0.037 19.173 19.000 0.226 0.000 0.847 62 A HN 0.346 nan 8.150 nan 0.000 0.449 63 K N -0.191 120.026 120.400 -0.305 0.000 2.498 63 K HA 0.463 4.780 4.320 -0.004 0.000 0.254 63 K C -1.714 174.696 176.600 -0.317 0.000 0.933 63 K CA -0.598 55.373 56.287 -0.526 0.000 0.806 63 K CB 0.936 32.778 32.500 -1.096 0.000 1.301 63 K HN 0.324 nan 8.250 nan 0.000 0.432 64 H N 3.417 122.301 119.070 -0.309 0.000 2.620 64 H HA 0.336 4.891 4.556 -0.001 0.000 0.313 64 H C -0.205 174.914 175.328 -0.349 0.000 1.075 64 H CA -0.317 55.571 56.048 -0.267 0.000 1.397 64 H CB 0.352 29.966 29.762 -0.247 0.000 1.446 64 H HN 0.277 nan 8.280 nan 0.000 0.493 65 I N 4.767 125.219 120.570 -0.196 0.000 2.433 65 I HA 0.250 4.418 4.170 -0.004 0.000 0.292 65 I C 0.491 176.386 176.117 -0.370 0.000 1.001 65 I CA -0.693 60.387 61.300 -0.367 0.000 1.119 65 I CB 1.401 39.084 38.000 -0.528 0.000 1.289 65 I HN 0.463 nan 8.210 nan 0.000 0.438 66 I N 5.912 126.267 120.570 -0.358 0.000 2.328 66 I HA 0.190 4.357 4.170 -0.004 0.000 0.287 66 I C -0.399 175.534 176.117 -0.307 0.000 1.012 66 I CA -0.566 60.598 61.300 -0.227 0.000 1.195 66 I CB 0.457 38.391 38.000 -0.110 0.000 1.350 66 I HN 0.455 nan 8.210 nan 0.000 0.464 67 H N 5.593 124.590 119.070 -0.122 0.000 2.846 67 H HA 0.528 5.081 4.556 -0.005 0.000 0.278 67 H C 0.018 175.311 175.328 -0.059 0.000 1.117 67 H CA -0.250 55.731 56.048 -0.111 0.000 1.406 67 H CB 0.697 30.377 29.762 -0.136 0.000 1.445 67 H HN 0.639 nan 8.280 nan 0.000 0.469 68 A N 3.550 126.385 122.820 0.026 0.000 2.318 68 A HA 0.493 4.811 4.320 -0.004 0.000 0.317 68 A C -0.598 176.996 177.584 0.016 0.000 1.159 68 A CA -0.799 51.241 52.037 0.005 0.000 0.799 68 A CB 0.785 19.764 19.000 -0.035 0.000 1.194 68 A HN 0.520 nan 8.150 nan 0.000 0.479 69 V N 3.283 123.210 119.914 0.022 0.000 2.320 69 V HA 0.488 4.606 4.120 -0.004 0.000 0.265 69 V C 1.095 177.197 176.094 0.013 0.000 1.048 69 V CA -0.026 62.306 62.300 0.053 0.000 0.865 69 V CB 0.493 32.348 31.823 0.053 0.000 1.043 69 V HN 1.027 nan 8.190 nan 0.000 0.474 70 G N 6.116 114.942 108.800 0.044 0.000 2.507 70 G HA2 0.548 4.506 3.960 -0.004 0.000 0.271 70 G HA3 0.548 4.506 3.960 -0.004 0.000 0.271 70 G C -2.490 172.400 174.900 -0.017 0.000 1.189 70 G CA -1.234 43.868 45.100 0.003 0.000 0.859 70 G HN 0.531 nan 8.290 nan 0.000 0.542 71 P HA 0.051 nan 4.420 nan 0.000 0.271 71 P C -0.675 176.260 177.300 -0.607 0.000 1.218 71 P CA -0.512 62.308 63.100 -0.467 0.000 0.780 71 P CB 0.941 32.221 31.700 -0.701 0.000 0.901 72 N N 1.687 119.889 118.700 -0.830 0.000 2.462 72 N HA 0.157 4.894 4.740 -0.004 0.000 0.242 72 N C 0.198 175.432 175.510 -0.461 0.000 1.010 72 N CA -0.438 52.079 53.050 -0.887 0.000 0.939 72 N CB -0.527 37.205 38.487 -1.258 0.000 1.127 72 N HN 0.178 nan 8.380 nan 0.000 0.509 73 F N 1.414 121.296 119.950 -0.114 0.000 2.604 73 F HA 0.047 4.573 4.527 -0.003 0.000 0.298 73 F C 1.814 177.595 175.800 -0.033 0.000 1.131 73 F CA 0.185 58.160 58.000 -0.042 0.000 1.457 73 F CB 0.104 39.115 39.000 0.018 0.000 1.095 73 F HN 0.505 nan 8.300 nan 0.000 0.574 74 N N 0.435 119.189 118.700 0.090 0.000 2.289 74 N HA -0.131 4.606 4.740 -0.004 0.000 0.184 74 N C 1.511 177.021 175.510 0.000 0.000 1.016 74 N CA 1.067 54.147 53.050 0.050 0.000 0.872 74 N CB -0.064 38.449 38.487 0.043 0.000 0.973 74 N HN 0.322 nan 8.380 nan 0.000 0.433 75 K N 0.204 120.565 120.400 -0.066 0.000 2.399 75 K HA 0.232 4.550 4.320 -0.004 0.000 0.196 75 K C 0.408 176.959 176.600 -0.082 0.000 1.117 75 K CA 0.146 56.385 56.287 -0.080 0.000 0.965 75 K CB 0.841 33.265 32.500 -0.126 0.000 0.983 75 K HN -0.076 nan 8.250 nan 0.000 0.531 76 V N 2.944 122.789 119.914 -0.116 0.000 2.547 76 V HA 0.191 4.309 4.120 -0.004 0.000 0.299 76 V C 0.609 176.705 176.094 0.003 0.000 1.040 76 V CA -1.012 61.217 62.300 -0.118 0.000 0.913 76 V CB 1.683 33.340 31.823 -0.276 0.000 0.992 76 V HN 0.283 nan 8.190 nan 0.000 0.449 77 S N 2.925 118.640 115.700 0.024 0.000 2.580 77 S HA 0.111 4.578 4.470 -0.004 0.000 0.266 77 S C 0.930 175.644 174.600 0.190 0.000 1.354 77 S CA -0.194 58.058 58.200 0.087 0.000 1.008 77 S CB 0.655 63.886 63.200 0.051 0.000 0.898 77 S HN 0.703 nan 8.310 nan 0.000 0.555 78 E N 0.752 121.069 120.200 0.195 0.000 2.051 78 E HA -0.088 4.259 4.350 -0.004 0.000 0.192 78 E C 2.182 178.915 176.600 0.222 0.000 0.991 78 E CA 1.078 57.621 56.400 0.238 0.000 0.799 78 E CB -0.767 28.993 29.700 0.101 0.000 0.748 78 E HN 0.535 nan 8.360 nan 0.000 0.449 79 V N 1.855 121.847 119.914 0.129 0.000 2.307 79 V HA -0.190 3.928 4.120 -0.004 0.000 0.245 79 V C 2.268 178.416 176.094 0.090 0.000 1.045 79 V CA 1.593 63.953 62.300 0.100 0.000 1.024 79 V CB -0.293 31.567 31.823 0.062 0.000 0.651 79 V HN 0.155 nan 8.190 nan 0.000 0.449 80 E N 0.364 120.602 120.200 0.062 0.000 2.152 80 E HA -0.085 4.263 4.350 -0.004 0.000 0.192 80 E C 2.300 178.895 176.600 -0.010 0.000 0.983 80 E CA 1.187 57.596 56.400 0.015 0.000 0.818 80 E CB -0.561 29.129 29.700 -0.017 0.000 0.758 80 E HN 0.606 nan 8.360 nan 0.000 0.467 81 G N 1.156 109.968 108.800 0.020 0.000 2.418 81 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.217 81 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.217 81 G C 1.424 176.420 174.900 0.160 0.000 1.158 81 G CA 1.047 46.059 45.100 -0.147 0.000 0.771 81 G HN 0.272 nan 8.290 nan 0.000 0.545 82 D N 0.238 120.837 120.400 0.332 0.000 2.117 82 D HA -0.053 4.585 4.640 -0.004 0.000 0.197 82 D C 2.454 178.826 176.300 0.119 0.000 0.987 82 D CA 1.039 55.226 54.000 0.311 0.000 0.829 82 D CB -0.053 40.908 40.800 0.267 0.000 0.961 82 D HN 0.288 nan 8.370 nan 0.000 0.460 83 K N -0.405 120.027 120.400 0.053 0.000 2.097 83 K HA -0.103 4.214 4.320 -0.004 0.000 0.205 83 K C 2.299 178.863 176.600 -0.059 0.000 1.050 83 K CA 1.048 57.325 56.287 -0.017 0.000 0.938 83 K CB -0.039 32.459 32.500 -0.004 0.000 0.718 83 K HN 0.350 nan 8.250 nan 0.000 0.442 84 Q N 0.385 120.151 119.800 -0.057 0.000 2.245 84 Q HA -0.084 4.253 4.340 -0.004 0.000 0.201 84 Q C 2.035 177.981 176.000 -0.088 0.000 0.955 84 Q CA 0.568 56.319 55.803 -0.086 0.000 0.870 84 Q CB -0.061 28.602 28.738 -0.124 0.000 0.945 84 Q HN 0.154 nan 8.270 nan 0.000 0.461 85 L N 1.166 122.360 121.223 -0.049 0.000 2.027 85 L HA -0.055 4.282 4.340 -0.004 0.000 0.206 85 L C 2.244 179.078 176.870 -0.061 0.000 1.074 85 L CA 1.979 56.824 54.840 0.007 0.000 0.745 85 L CB -0.898 41.323 42.059 0.270 0.000 0.898 85 L HN 0.119 nan 8.230 nan 0.000 0.433 86 A N -0.812 121.805 122.820 -0.339 0.000 1.908 86 A HA -0.292 4.025 4.320 -0.004 0.000 0.218 86 A C 2.326 179.873 177.584 -0.061 0.000 1.181 86 A CA 1.938 53.763 52.037 -0.352 0.000 0.627 86 A CB -0.802 17.890 19.000 -0.513 0.000 0.818 86 A HN 0.616 nan 8.150 nan 0.000 0.445 87 E N -0.290 119.867 120.200 -0.072 0.000 2.058 87 E HA -0.174 4.174 4.350 -0.004 0.000 0.194 87 E C 2.185 178.776 176.600 -0.016 0.000 0.997 87 E CA 1.152 57.533 56.400 -0.031 0.000 0.801 87 E CB -0.266 29.409 29.700 -0.042 0.000 0.746 87 E HN 0.555 nan 8.360 nan 0.000 0.450 88 A N -0.008 122.775 122.820 -0.061 0.000 1.933 88 A HA -0.185 4.133 4.320 -0.004 0.000 0.218 88 A C 1.884 179.431 177.584 -0.062 0.000 1.175 88 A CA 1.377 53.356 52.037 -0.096 0.000 0.628 88 A CB -0.792 18.098 19.000 -0.183 0.000 0.814 88 A HN 0.387 nan 8.150 nan 0.000 0.444 89 Y N -0.374 119.948 120.300 0.037 0.000 2.242 89 Y HA -0.096 4.451 4.550 -0.005 0.000 0.291 89 Y C 2.493 178.421 175.900 0.047 0.000 1.137 89 Y CA 1.520 59.654 58.100 0.057 0.000 1.181 89 Y CB -0.495 38.016 38.460 0.085 0.000 0.989 89 Y HN 0.317 nan 8.280 nan 0.000 0.527 90 E N -0.256 120.052 120.200 0.180 0.000 2.077 90 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 90 E C 2.371 179.020 176.600 0.081 0.000 0.989 90 E CA 1.603 58.068 56.400 0.108 0.000 0.800 90 E CB -0.302 29.438 29.700 0.066 0.000 0.746 90 E HN 0.219 nan 8.360 nan 0.000 0.452 91 S N -0.257 115.480 115.700 0.061 0.000 2.399 91 S HA -0.091 4.376 4.470 -0.004 0.000 0.231 91 S C 1.915 176.551 174.600 0.060 0.000 1.022 91 S CA 0.788 59.014 58.200 0.044 0.000 0.983 91 S CB -0.192 63.021 63.200 0.021 0.000 0.803 91 S HN 0.226 nan 8.310 nan 0.000 0.480 92 I N 1.586 122.207 120.570 0.085 0.000 2.163 92 I HA -0.174 3.994 4.170 -0.004 0.000 0.240 92 I C 2.708 178.891 176.117 0.109 0.000 1.081 92 I CA 1.096 62.457 61.300 0.101 0.000 1.353 92 I CB -0.510 37.577 38.000 0.145 0.000 1.054 92 I HN 0.255 nan 8.210 nan 0.000 0.407 93 A N 0.752 123.644 122.820 0.119 0.000 1.908 93 A HA -0.286 4.032 4.320 -0.004 0.000 0.218 93 A C 2.406 180.036 177.584 0.077 0.000 1.181 93 A CA 2.042 54.139 52.037 0.101 0.000 0.627 93 A CB -0.644 18.416 19.000 0.100 0.000 0.818 93 A HN 0.365 nan 8.150 nan 0.000 0.445 94 K N -0.105 120.334 120.400 0.065 0.000 2.044 94 K HA -0.163 4.154 4.320 -0.004 0.000 0.210 94 K C 1.852 178.478 176.600 0.043 0.000 1.049 94 K CA 1.945 58.258 56.287 0.045 0.000 0.927 94 K CB -0.356 32.164 32.500 0.034 0.000 0.713 94 K HN 0.524 nan 8.250 nan 0.000 0.443 95 I N 0.950 121.557 120.570 0.061 0.000 2.394 95 I HA -0.216 3.951 4.170 -0.004 0.000 0.251 95 I C 2.377 178.558 176.117 0.107 0.000 1.136 95 I CA 0.752 62.096 61.300 0.073 0.000 1.425 95 I CB -0.285 37.772 38.000 0.095 0.000 1.079 95 I HN 0.041 nan 8.210 nan 0.000 0.425 96 V N 1.305 121.301 119.914 0.138 0.000 2.255 96 V HA -0.240 3.878 4.120 -0.004 0.000 0.243 96 V C 2.204 178.341 176.094 0.072 0.000 1.038 96 V CA 1.866 64.281 62.300 0.192 0.000 1.008 96 V CB -0.732 31.186 31.823 0.159 0.000 0.645 96 V HN 0.401 nan 8.190 nan 0.000 0.449 97 N N 0.510 119.236 118.700 0.044 0.000 2.137 97 N HA -0.180 4.557 4.740 -0.004 0.000 0.190 97 N C 1.474 176.965 175.510 -0.032 0.000 1.017 97 N CA 1.736 54.790 53.050 0.008 0.000 0.859 97 N CB -0.480 38.016 38.487 0.016 0.000 1.002 97 N HN 0.487 nan 8.380 nan 0.000 0.428 98 D N 0.098 120.475 120.400 -0.039 0.000 2.149 98 D HA -0.006 4.632 4.640 -0.004 0.000 0.201 98 D C 1.014 177.232 176.300 -0.136 0.000 0.972 98 D CA 0.752 54.711 54.000 -0.067 0.000 0.835 98 D CB -0.257 40.515 40.800 -0.046 0.000 0.966 98 D HN 0.341 nan 8.370 nan 0.000 0.476 99 N N 0.828 119.382 118.700 -0.243 0.000 2.280 99 N HA -0.018 4.720 4.740 -0.004 0.000 0.192 99 N C -0.363 174.854 175.510 -0.487 0.000 1.109 99 N CA 0.022 52.790 53.050 -0.471 0.000 0.855 99 N CB 0.332 38.268 38.487 -0.918 0.000 0.974 99 N HN 0.057 nan 8.380 nan 0.000 0.482 100 N N 0.965 119.507 118.700 -0.263 0.000 2.727 100 N HA -0.211 4.527 4.740 -0.004 0.000 0.249 100 N C -1.025 174.432 175.510 -0.088 0.000 1.048 100 N CA 0.768 53.736 53.050 -0.136 0.000 0.714 100 N CB -1.760 36.669 38.487 -0.096 0.000 0.959 100 N HN 0.333 nan 8.380 nan 0.000 0.544 101 Y N 1.037 121.344 120.300 0.011 0.000 2.511 101 Y HA -0.027 4.521 4.550 -0.003 0.000 0.332 101 Y C 2.027 177.930 175.900 0.006 0.000 1.177 101 Y CA 0.078 58.187 58.100 0.016 0.000 1.422 101 Y CB 0.570 39.043 38.460 0.021 0.000 1.271 101 Y HN 0.182 nan 8.280 nan 0.000 0.550 102 K N 0.143 120.654 120.400 0.187 0.000 2.166 102 K HA 0.134 4.451 4.320 -0.004 0.000 0.201 102 K C 0.049 176.689 176.600 0.066 0.000 1.052 102 K CA 0.734 57.075 56.287 0.091 0.000 0.969 102 K CB 0.169 32.709 32.500 0.066 0.000 0.761 102 K HN 0.442 nan 8.250 nan 0.000 0.459 103 S N 0.539 116.278 115.700 0.064 0.000 2.538 103 S HA 0.585 5.052 4.470 -0.004 0.000 0.288 103 S C -0.995 173.604 174.600 -0.002 0.000 1.108 103 S CA -0.846 57.375 58.200 0.035 0.000 0.971 103 S CB 2.232 65.455 63.200 0.039 0.000 1.041 103 S HN 0.054 nan 8.310 nan 0.000 0.483 104 V N 1.724 121.640 119.914 0.003 0.000 2.808 104 V HA 0.858 4.975 4.120 -0.004 0.000 0.308 104 V C -0.772 175.326 176.094 0.008 0.000 1.099 104 V CA -0.442 61.842 62.300 -0.026 0.000 0.920 104 V CB 1.820 33.636 31.823 -0.011 0.000 1.014 104 V HN 1.470 nan 8.190 nan 0.000 0.425 105 A N 7.761 130.570 122.820 -0.018 0.000 2.288 105 A HA 0.899 5.216 4.320 -0.004 0.000 0.320 105 A C -0.810 176.778 177.584 0.006 0.000 1.217 105 A CA -0.551 51.500 52.037 0.023 0.000 0.840 105 A CB 0.578 19.529 19.000 -0.082 0.000 1.179 105 A HN 0.811 nan 8.150 nan 0.000 0.504 106 I N 4.045 124.677 120.570 0.103 0.000 2.499 106 I HA 0.405 4.572 4.170 -0.004 0.000 0.288 106 I C -2.525 173.704 176.117 0.188 0.000 1.048 106 I CA -2.128 59.250 61.300 0.130 0.000 1.062 106 I CB 2.665 40.776 38.000 0.185 0.000 1.238 106 I HN 0.457 nan 8.210 nan 0.000 0.426 107 P HA 0.345 nan 4.420 nan 0.000 0.280 107 P C -0.891 176.561 177.300 0.254 0.000 1.272 107 P CA -0.628 62.590 63.100 0.197 0.000 0.819 107 P CB 1.294 33.066 31.700 0.119 0.000 1.122 108 L N 1.307 122.695 121.223 0.275 0.000 2.283 108 L HA 0.253 4.591 4.340 -0.004 0.000 0.287 108 L C 0.710 177.762 176.870 0.304 0.000 1.073 108 L CA -0.560 54.489 54.840 0.348 0.000 0.822 108 L CB -0.269 42.007 42.059 0.361 0.000 1.186 108 L HN 0.206 nan 8.230 nan 0.000 0.436 109 L N 3.491 124.885 121.223 0.285 0.000 2.461 109 L HA 0.070 4.407 4.340 -0.004 0.000 0.272 109 L C 1.126 178.144 176.870 0.247 0.000 1.197 109 L CA 0.006 54.926 54.840 0.133 0.000 0.836 109 L CB 0.678 42.643 42.059 -0.157 0.000 1.105 109 L HN 0.800 nan 8.230 nan 0.000 0.477 110 S N 0.214 116.081 115.700 0.277 0.000 3.748 110 S HA -0.178 4.290 4.470 -0.004 0.000 0.329 110 S C 0.726 175.564 174.600 0.396 0.000 1.104 110 S CA 1.057 59.508 58.200 0.420 0.000 0.954 110 S CB -1.035 62.466 63.200 0.502 0.000 0.910 110 S HN 0.940 nan 8.310 nan 0.000 0.494 111 T N -1.214 113.518 114.554 0.296 0.000 2.975 111 T HA 0.401 4.749 4.350 -0.004 0.000 0.261 111 T C 1.333 176.109 174.700 0.127 0.000 0.984 111 T CA 0.735 62.999 62.100 0.273 0.000 0.911 111 T CB 0.293 69.378 68.868 0.361 0.000 1.127 111 T HN 0.642 nan 8.240 nan 0.000 0.514 112 G N 1.762 110.620 108.800 0.098 0.000 3.387 112 G HA2 0.271 4.229 3.960 -0.004 0.000 0.195 112 G HA3 0.271 4.229 3.960 -0.004 0.000 0.195 112 G C 1.095 176.040 174.900 0.074 0.000 1.853 112 G CA 0.111 45.219 45.100 0.013 0.000 0.879 112 G HN 0.364 nan 8.290 nan 0.000 0.651 113 I N -1.391 119.213 120.570 0.056 0.000 3.334 113 I HA 0.226 4.394 4.170 -0.004 0.000 0.282 113 I C 1.082 177.403 176.117 0.341 0.000 1.313 113 I CA 0.964 62.344 61.300 0.133 0.000 1.396 113 I CB -0.842 37.207 38.000 0.081 0.000 1.054 113 I HN 0.002 nan 8.210 nan 0.000 0.495 114 F N 2.173 122.170 119.950 0.078 0.000 2.765 114 F HA 0.153 4.677 4.527 -0.005 0.000 0.302 114 F C 2.569 178.503 175.800 0.222 0.000 1.111 114 F CA 0.142 58.208 58.000 0.110 0.000 1.359 114 F CB -0.571 38.480 39.000 0.085 0.000 1.097 114 F HN 0.276 nan 8.300 nan 0.000 0.577 115 S N -1.061 114.859 115.700 0.366 0.000 2.528 115 S HA 0.230 4.697 4.470 -0.004 0.000 0.219 115 S C 1.700 176.443 174.600 0.239 0.000 0.985 115 S CA 0.496 58.886 58.200 0.318 0.000 0.914 115 S CB -0.358 62.969 63.200 0.212 0.000 0.776 115 S HN 0.450 nan 8.310 nan 0.000 0.526 116 G N 2.170 111.102 108.800 0.219 0.000 2.272 116 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.280 116 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.280 116 G C 0.039 174.998 174.900 0.098 0.000 1.067 116 G CA -0.099 45.093 45.100 0.154 0.000 0.902 116 G HN 0.761 nan 8.290 nan 0.000 0.500 117 N N -1.411 117.345 118.700 0.094 0.000 2.725 117 N HA -0.194 4.544 4.740 -0.004 0.000 0.251 117 N C -0.021 175.524 175.510 0.059 0.000 1.031 117 N CA 1.854 54.944 53.050 0.067 0.000 0.720 117 N CB -0.388 38.130 38.487 0.052 0.000 0.930 117 N HN 0.948 nan 8.380 nan 0.000 0.543 118 K N 0.275 120.715 120.400 0.068 0.000 2.501 118 K HA 0.202 4.520 4.320 -0.004 0.000 0.252 118 K C -1.595 175.067 176.600 0.104 0.000 0.934 118 K CA -0.808 55.510 56.287 0.051 0.000 0.797 118 K CB 1.276 33.769 32.500 -0.012 0.000 1.270 118 K HN 0.045 nan 8.250 nan 0.000 0.431 119 D N 3.183 123.660 120.400 0.128 0.000 2.349 119 D HA 0.030 4.667 4.640 -0.004 0.000 0.266 119 D C -0.247 176.116 176.300 0.105 0.000 1.293 119 D CA 0.484 54.618 54.000 0.224 0.000 0.926 119 D CB 0.568 41.477 40.800 0.182 0.000 1.090 119 D HN 0.446 nan 8.370 nan 0.000 0.502 120 R N 3.643 124.247 120.500 0.174 0.000 2.652 120 R HA 0.139 4.476 4.340 -0.004 0.000 0.372 120 R C 1.577 177.874 176.300 -0.005 0.000 1.104 120 R CA -0.297 55.833 56.100 0.050 0.000 1.072 120 R CB 0.425 30.759 30.300 0.057 0.000 1.367 120 R HN 0.440 nan 8.270 nan 0.000 0.577 121 L N 0.097 121.163 121.223 -0.261 0.000 1.994 121 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 121 L C 1.669 178.359 176.870 -0.300 0.000 1.071 121 L CA 1.794 56.295 54.840 -0.565 0.000 0.745 121 L CB -0.188 41.073 42.059 -1.329 0.000 0.892 121 L HN 0.139 nan 8.230 nan 0.000 0.431 122 T N -0.693 113.699 114.554 -0.270 0.000 2.652 122 T HA -0.301 4.046 4.350 -0.004 0.000 0.267 122 T C 1.720 176.315 174.700 -0.174 0.000 1.039 122 T CA 1.838 63.813 62.100 -0.208 0.000 1.153 122 T CB -0.293 68.467 68.868 -0.181 0.000 0.863 122 T HN 0.476 nan 8.240 nan 0.000 0.428 123 Q N 0.422 120.135 119.800 -0.144 0.000 2.077 123 Q HA -0.164 4.173 4.340 -0.004 0.000 0.206 123 Q C 2.523 178.471 176.000 -0.087 0.000 0.989 123 Q CA 1.949 57.666 55.803 -0.143 0.000 0.853 123 Q CB -0.343 28.347 28.738 -0.080 0.000 0.907 123 Q HN 0.422 nan 8.270 nan 0.000 0.418 124 S N -0.143 115.590 115.700 0.055 0.000 2.368 124 S HA -0.120 4.347 4.470 -0.004 0.000 0.224 124 S C 1.848 176.498 174.600 0.084 0.000 1.029 124 S CA 0.996 59.340 58.200 0.241 0.000 0.988 124 S CB -0.337 63.053 63.200 0.316 0.000 0.838 124 S HN 0.455 nan 8.310 nan 0.000 0.462 125 L N 2.642 123.832 121.223 -0.055 0.000 2.012 125 L HA -0.084 4.253 4.340 -0.004 0.000 0.210 125 L C 1.753 178.484 176.870 -0.233 0.000 1.073 125 L CA 2.021 56.765 54.840 -0.159 0.000 0.748 125 L CB -1.100 40.855 42.059 -0.173 0.000 0.891 125 L HN 0.208 nan 8.230 nan 0.000 0.431 126 N N -0.846 117.719 118.700 -0.225 0.000 2.104 126 N HA -0.191 4.547 4.740 -0.004 0.000 0.190 126 N C 1.853 177.244 175.510 -0.199 0.000 1.024 126 N CA 1.542 54.449 53.050 -0.238 0.000 0.853 126 N CB -0.492 37.837 38.487 -0.264 0.000 1.008 126 N HN 0.505 nan 8.380 nan 0.000 0.424 127 H N 0.034 119.044 119.070 -0.101 0.000 2.462 127 H HA 0.017 4.572 4.556 -0.003 0.000 0.292 127 H C 1.920 177.028 175.328 -0.366 0.000 1.049 127 H CA 0.372 56.380 56.048 -0.066 0.000 1.334 127 H CB -0.280 29.607 29.762 0.209 0.000 1.404 127 H HN 0.130 nan 8.280 nan 0.000 0.544 128 L N 0.565 121.409 121.223 -0.631 0.000 2.005 128 L HA -0.122 4.215 4.340 -0.004 0.000 0.207 128 L C 1.940 178.585 176.870 -0.375 0.000 1.072 128 L CA 1.325 55.573 54.840 -0.986 0.000 0.744 128 L CB -1.120 40.454 42.059 -0.808 0.000 0.895 128 L HN 0.084 nan 8.230 nan 0.000 0.433 129 L N 0.277 121.315 121.223 -0.308 0.000 2.012 129 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 129 L C 2.669 179.500 176.870 -0.066 0.000 1.073 129 L CA 2.199 56.884 54.840 -0.258 0.000 0.748 129 L CB -1.782 40.071 42.059 -0.343 0.000 0.891 129 L HN 0.275 nan 8.230 nan 0.000 0.431 130 T N -0.286 114.238 114.554 -0.050 0.000 2.684 130 T HA -0.218 4.129 4.350 -0.004 0.000 0.267 130 T C 1.926 176.659 174.700 0.055 0.000 1.036 130 T CA 1.509 63.622 62.100 0.023 0.000 1.148 130 T CB -0.354 68.551 68.868 0.063 0.000 0.863 130 T HN 0.438 nan 8.240 nan 0.000 0.436 131 A N 1.395 124.250 122.820 0.058 0.000 1.873 131 A HA 0.037 4.355 4.320 -0.004 0.000 0.215 131 A C 2.157 179.800 177.584 0.099 0.000 1.186 131 A CA 1.035 53.127 52.037 0.091 0.000 0.616 131 A CB -0.657 18.428 19.000 0.142 0.000 0.823 131 A HN 0.369 nan 8.150 nan 0.000 0.442 132 L N 0.166 121.459 121.223 0.117 0.000 2.465 132 L HA -0.078 4.259 4.340 -0.004 0.000 0.224 132 L C 1.124 178.083 176.870 0.149 0.000 1.145 132 L CA 1.374 56.304 54.840 0.151 0.000 0.834 132 L CB -1.355 40.837 42.059 0.223 0.000 0.944 132 L HN 0.340 nan 8.230 nan 0.000 0.451 133 D N -0.622 119.879 120.400 0.167 0.000 2.310 133 D HA -0.115 4.523 4.640 -0.004 0.000 0.212 133 D C 2.027 178.371 176.300 0.075 0.000 0.965 133 D CA 1.247 55.326 54.000 0.132 0.000 0.879 133 D CB 0.117 40.988 40.800 0.118 0.000 0.921 133 D HN 0.355 nan 8.370 nan 0.000 0.510 134 T N -2.491 112.104 114.554 0.068 0.000 3.129 134 T HA 0.050 4.397 4.350 -0.004 0.000 0.251 134 T C 0.938 175.663 174.700 0.041 0.000 1.117 134 T CA 0.133 62.263 62.100 0.049 0.000 1.034 134 T CB -0.166 68.732 68.868 0.050 0.000 0.968 134 T HN 0.101 nan 8.240 nan 0.000 0.526 135 T N -0.283 114.296 114.554 0.041 0.000 2.927 135 T HA 0.558 4.905 4.350 -0.004 0.000 0.286 135 T C -0.629 174.072 174.700 0.001 0.000 1.040 135 T CA -0.412 61.703 62.100 0.025 0.000 1.010 135 T CB 2.006 70.895 68.868 0.035 0.000 1.177 135 T HN 0.145 nan 8.240 nan 0.000 0.546 136 D N -0.487 119.908 120.400 -0.009 0.000 2.720 136 D HA 0.407 5.044 4.640 -0.004 0.000 0.285 136 D C 0.508 176.783 176.300 -0.041 0.000 1.359 136 D CA -0.551 53.432 54.000 -0.029 0.000 0.818 136 D CB -0.272 40.520 40.800 -0.013 0.000 1.108 136 D HN 0.777 nan 8.370 nan 0.000 0.474 137 A N 0.111 122.901 122.820 -0.049 0.000 2.313 137 A HA 0.362 4.679 4.320 -0.004 0.000 0.261 137 A C 0.045 177.573 177.584 -0.094 0.000 1.090 137 A CA -0.389 51.624 52.037 -0.039 0.000 0.807 137 A CB 0.373 19.370 19.000 -0.005 0.000 1.055 137 A HN 0.154 nan 8.150 nan 0.000 0.492 138 D N 1.049 121.424 120.400 -0.042 0.000 2.313 138 D HA 0.379 5.017 4.640 -0.004 0.000 0.239 138 D C -0.790 175.504 176.300 -0.011 0.000 1.142 138 D CA 0.210 54.194 54.000 -0.027 0.000 0.847 138 D CB 1.352 42.172 40.800 0.034 0.000 1.082 138 D HN 0.120 nan 8.370 nan 0.000 0.480 139 V N 1.862 121.726 119.914 -0.083 0.000 2.370 139 V HA 0.481 4.599 4.120 -0.004 0.000 0.283 139 V C 0.361 176.394 176.094 -0.103 0.000 1.023 139 V CA -0.919 61.347 62.300 -0.057 0.000 0.857 139 V CB 1.429 33.201 31.823 -0.085 0.000 0.985 139 V HN 0.607 nan 8.190 nan 0.000 0.443 140 A N 6.558 129.300 122.820 -0.131 0.000 2.252 140 A HA 0.724 5.042 4.320 -0.004 0.000 0.309 140 A C -0.278 177.293 177.584 -0.022 0.000 1.285 140 A CA -0.380 51.443 52.037 -0.356 0.000 0.900 140 A CB -0.004 18.898 19.000 -0.164 0.000 1.157 140 A HN 0.818 nan 8.150 nan 0.000 0.536 141 I N 3.316 123.847 120.570 -0.066 0.000 2.322 141 I HA 0.137 4.304 4.170 -0.004 0.000 0.292 141 I C -0.686 175.463 176.117 0.053 0.000 1.060 141 I CA -0.116 61.225 61.300 0.067 0.000 1.309 141 I CB 0.191 38.219 38.000 0.046 0.000 1.415 141 I HN 0.581 nan 8.210 nan 0.000 0.492 142 Y N 5.933 126.255 120.300 0.037 0.000 2.299 142 Y HA 0.410 4.958 4.550 -0.004 0.000 0.326 142 Y C 0.617 176.572 175.900 0.092 0.000 1.164 142 Y CA -0.359 57.772 58.100 0.052 0.000 1.234 142 Y CB 1.243 39.730 38.460 0.045 0.000 1.219 142 Y HN 0.702 nan 8.280 nan 0.000 0.497 143 C N 2.805 122.201 119.300 0.159 0.000 3.285 143 C HA 0.629 5.087 4.460 -0.004 0.000 0.320 143 C C 0.577 175.639 174.990 0.118 0.000 1.411 143 C CA -0.909 58.213 59.018 0.173 0.000 1.429 143 C CB 2.393 30.261 27.740 0.214 0.000 1.812 143 C HN 0.906 nan 8.230 nan 0.000 0.454 144 R N -0.009 120.532 120.500 0.067 0.000 2.310 144 R HA 0.243 4.581 4.340 -0.004 0.000 0.199 144 R C -0.187 176.114 176.300 0.000 0.000 0.891 144 R CA 0.371 56.483 56.100 0.020 0.000 1.060 144 R CB 0.027 30.305 30.300 -0.037 0.000 1.188 144 R HN 0.898 nan 8.270 nan 0.000 0.607 145 D N 0.611 121.007 120.400 -0.005 0.000 2.229 145 D HA 0.080 4.718 4.640 -0.004 0.000 0.249 145 D C 0.617 176.964 176.300 0.080 0.000 1.027 145 D CA -0.188 53.810 54.000 -0.003 0.000 0.923 145 D CB 1.887 42.631 40.800 -0.093 0.000 1.174 145 D HN -0.229 nan 8.370 nan 0.000 0.443 146 K N 2.102 122.540 120.400 0.063 0.000 2.025 146 K HA -0.135 4.182 4.320 -0.004 0.000 0.207 146 K C 1.542 178.207 176.600 0.107 0.000 1.049 146 K CA 1.068 57.397 56.287 0.070 0.000 0.933 146 K CB -0.013 32.514 32.500 0.045 0.000 0.714 146 K HN 0.164 nan 8.250 nan 0.000 0.438 147 K N 0.172 120.655 120.400 0.137 0.000 2.032 147 K HA -0.166 4.152 4.320 -0.004 0.000 0.209 147 K C 1.918 178.659 176.600 0.235 0.000 1.048 147 K CA 1.560 57.950 56.287 0.170 0.000 0.927 147 K CB -0.568 32.050 32.500 0.197 0.000 0.712 147 K HN 0.119 nan 8.250 nan 0.000 0.441 148 W N 1.715 123.015 121.300 0.000 0.000 2.358 148 W HA -0.062 4.595 4.660 -0.005 0.000 0.303 148 W C 2.234 178.749 176.519 -0.007 0.000 1.208 148 W CA 1.600 58.944 57.345 -0.000 0.000 1.274 148 W CB -0.805 28.661 29.460 0.009 0.000 1.138 148 W HN 0.372 nan 8.180 nan 0.000 0.515 149 E N -0.260 120.063 120.200 0.205 0.000 2.070 149 E HA -0.275 4.072 4.350 -0.004 0.000 0.197 149 E C 2.071 178.699 176.600 0.047 0.000 1.004 149 E CA 2.249 58.707 56.400 0.096 0.000 0.805 149 E CB -0.285 29.454 29.700 0.065 0.000 0.744 149 E HN 0.036 nan 8.360 nan 0.000 0.451 150 M N 0.279 119.906 119.600 0.045 0.000 2.065 150 M HA -0.128 4.350 4.480 -0.004 0.000 0.259 150 M C 2.423 178.715 176.300 -0.014 0.000 1.069 150 M CA 1.814 57.123 55.300 0.015 0.000 1.110 150 M CB -1.534 31.077 32.600 0.018 0.000 1.328 150 M HN 0.107 nan 8.290 nan 0.000 0.405 151 T N 1.863 116.397 114.554 -0.034 0.000 2.746 151 T HA -0.063 4.284 4.350 -0.004 0.000 0.267 151 T C 2.153 176.788 174.700 -0.108 0.000 1.039 151 T CA 1.152 63.195 62.100 -0.095 0.000 1.142 151 T CB -0.382 68.377 68.868 -0.180 0.000 0.866 151 T HN 0.264 nan 8.240 nan 0.000 0.444 152 L N 0.390 121.559 121.223 -0.090 0.000 2.027 152 L HA -0.079 4.258 4.340 -0.004 0.000 0.206 152 L C 2.746 179.583 176.870 -0.056 0.000 1.074 152 L CA 1.402 56.193 54.840 -0.082 0.000 0.745 152 L CB -0.429 41.607 42.059 -0.038 0.000 0.898 152 L HN 0.159 nan 8.230 nan 0.000 0.433 153 K N -0.019 120.364 120.400 -0.028 0.000 2.044 153 K HA -0.288 4.029 4.320 -0.004 0.000 0.210 153 K C 2.058 178.645 176.600 -0.022 0.000 1.049 153 K CA 2.109 58.389 56.287 -0.012 0.000 0.927 153 K CB -0.178 32.322 32.500 0.000 0.000 0.713 153 K HN 0.334 nan 8.250 nan 0.000 0.443 154 E N 0.477 120.657 120.200 -0.032 0.000 2.204 154 E HA -0.128 4.219 4.350 -0.004 0.000 0.194 154 E C 1.678 178.248 176.600 -0.051 0.000 0.989 154 E CA 0.973 57.351 56.400 -0.036 0.000 0.824 154 E CB 0.034 29.711 29.700 -0.038 0.000 0.756 154 E HN 0.301 nan 8.360 nan 0.000 0.477 155 A N 0.238 123.015 122.820 -0.072 0.000 2.021 155 A HA 0.030 4.348 4.320 -0.004 0.000 0.216 155 A C 2.222 179.750 177.584 -0.093 0.000 1.163 155 A CA 0.738 52.720 52.037 -0.092 0.000 0.676 155 A CB -0.040 18.886 19.000 -0.123 0.000 0.818 155 A HN 0.221 nan 8.150 nan 0.000 0.453 156 V N -0.435 119.432 119.914 -0.077 0.000 2.649 156 V HA -0.101 4.016 4.120 -0.004 0.000 0.248 156 V C 2.935 179.016 176.094 -0.021 0.000 1.054 156 V CA 1.443 63.703 62.300 -0.067 0.000 1.073 156 V CB -0.693 31.111 31.823 -0.031 0.000 0.699 156 V HN 0.564 nan 8.190 nan 0.000 0.463 157 A N 0.628 123.440 122.820 -0.014 0.000 1.902 157 A HA -0.106 4.212 4.320 -0.004 0.000 0.217 157 A C 1.772 179.350 177.584 -0.009 0.000 1.181 157 A CA 1.394 53.430 52.037 -0.002 0.000 0.623 157 A CB -0.152 18.846 19.000 -0.004 0.000 0.818 157 A HN 0.514 nan 8.150 nan 0.000 0.443 158 R N 0.000 120.485 120.500 -0.025 0.000 2.786 158 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 158 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 158 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535