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 2oe7_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.755 176.300 -0.909 0.000 1.140 1 M CA 0.000 54.770 55.300 -0.884 0.000 0.988 1 M CB 0.000 31.688 32.600 -1.519 0.000 1.302 2 N N 2.162 120.428 118.700 -0.724 0.000 2.972 2 N HA 0.520 5.259 4.740 -0.001 0.000 0.262 2 N C -0.018 175.320 175.510 -0.287 0.000 1.478 2 N CA -0.737 52.105 53.050 -0.345 0.000 0.841 2 N CB 0.293 38.745 38.487 -0.059 0.000 1.512 2 N HN 0.594 nan 8.380 nan 0.000 0.548 3 I N -0.349 120.174 120.570 -0.077 0.000 2.194 3 I HA -0.068 4.101 4.170 -0.001 0.000 0.246 3 I C 1.168 177.125 176.117 -0.267 0.000 1.093 3 I CA 1.473 62.668 61.300 -0.174 0.000 1.355 3 I CB -0.518 37.342 38.000 -0.234 0.000 1.046 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.920 120.799 119.950 -0.119 0.000 2.102 4 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 4 F C 2.529 178.378 175.800 0.081 0.000 1.105 4 F CA 1.909 59.900 58.000 -0.016 0.000 1.239 4 F CB -0.770 38.197 39.000 -0.054 0.000 0.991 4 F HN 0.102 nan 8.300 nan 0.000 0.474 5 E N -0.195 120.062 120.200 0.095 0.000 2.110 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 5 E C 2.195 178.718 176.600 -0.129 0.000 0.988 5 E CA 1.164 57.542 56.400 -0.036 0.000 0.804 5 E CB -0.251 29.355 29.700 -0.157 0.000 0.745 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.639 120.075 119.600 -0.273 0.000 2.067 6 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 6 M C 2.122 178.312 176.300 -0.183 0.000 1.069 6 M CA 1.537 56.581 55.300 -0.428 0.000 1.117 6 M CB -0.011 32.279 32.600 -0.517 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.253 120.896 121.223 -0.123 0.000 2.131 7 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 7 L C 2.601 179.399 176.870 -0.119 0.000 1.092 7 L CA 0.998 55.767 54.840 -0.118 0.000 0.759 7 L CB -0.606 41.316 42.059 -0.229 0.000 0.903 7 L HN 0.338 nan 8.230 nan 0.000 0.435 8 R N 0.863 121.316 120.500 -0.079 0.000 2.096 8 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 8 R C 2.001 178.257 176.300 -0.073 0.000 1.127 8 R CA 1.572 57.575 56.100 -0.162 0.000 0.968 8 R CB -0.478 29.771 30.300 -0.084 0.000 0.861 8 R HN 0.271 nan 8.270 nan 0.000 0.440 9 I N 0.413 120.982 120.570 -0.002 0.000 2.202 9 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 9 I C 1.427 177.590 176.117 0.078 0.000 1.091 9 I CA 1.550 62.888 61.300 0.064 0.000 1.368 9 I CB -0.269 37.839 38.000 0.180 0.000 1.058 9 I HN 0.176 nan 8.210 nan 0.000 0.410 10 D N 0.265 120.732 120.400 0.111 0.000 2.183 10 D HA -0.112 4.528 4.640 -0.001 0.000 0.203 10 D C 2.054 178.397 176.300 0.072 0.000 0.969 10 D CA 1.000 55.072 54.000 0.121 0.000 0.842 10 D CB -0.002 40.902 40.800 0.174 0.000 0.957 10 D HN 0.348 nan 8.370 nan 0.000 0.484 11 E N -0.075 120.139 120.200 0.023 0.000 2.340 11 E HA 0.235 4.584 4.350 -0.001 0.000 0.198 11 E C 1.318 177.920 176.600 0.003 0.000 0.961 11 E CA 0.449 56.878 56.400 0.048 0.000 0.905 11 E CB 0.841 30.571 29.700 0.049 0.000 0.884 11 E HN 0.171 nan 8.360 nan 0.000 0.491 12 G N 1.637 110.405 108.800 -0.054 0.000 2.828 12 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.463 12 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.463 12 G C -0.960 173.879 174.900 -0.102 0.000 1.394 12 G CA -0.146 44.906 45.100 -0.081 0.000 0.862 12 G HN 0.179 nan 8.290 nan 0.000 0.540 13 L N -0.258 120.902 121.223 -0.104 0.000 2.406 13 L HA 0.909 5.248 4.340 -0.001 0.000 0.272 13 L C -0.092 176.726 176.870 -0.086 0.000 0.980 13 L CA -0.678 54.115 54.840 -0.078 0.000 0.831 13 L CB 1.748 43.764 42.059 -0.071 0.000 1.253 13 L HN 0.802 nan 8.230 nan 0.000 0.406 14 R N 5.162 125.634 120.500 -0.048 0.000 2.575 14 R HA 0.490 4.829 4.340 -0.001 0.000 0.293 14 R C -0.026 176.332 176.300 0.096 0.000 0.983 14 R CA -0.681 55.395 56.100 -0.041 0.000 0.887 14 R CB 1.901 32.045 30.300 -0.259 0.000 1.184 14 R HN 0.725 nan 8.270 nan 0.000 0.445 15 L N 1.487 122.750 121.223 0.067 0.000 2.592 15 L HA 0.194 4.534 4.340 -0.001 0.000 0.227 15 L C 0.391 177.316 176.870 0.092 0.000 1.127 15 L CA 0.361 55.245 54.840 0.074 0.000 0.884 15 L CB -0.075 42.008 42.059 0.040 0.000 1.065 15 L HN 0.372 nan 8.230 nan 0.000 0.457 16 K N 0.618 121.094 120.400 0.125 0.000 2.318 16 K HA 0.442 4.761 4.320 -0.001 0.000 0.249 16 K C -0.343 176.386 176.600 0.215 0.000 0.942 16 K CA -0.588 55.775 56.287 0.128 0.000 0.808 16 K CB 1.539 34.095 32.500 0.093 0.000 1.189 16 K HN -0.123 nan 8.250 nan 0.000 0.428 17 I N 5.066 125.729 120.570 0.155 0.000 2.826 17 I HA -0.025 4.144 4.170 -0.001 0.000 0.295 17 I C -0.250 176.031 176.117 0.274 0.000 1.213 17 I CA 0.593 61.986 61.300 0.156 0.000 1.436 17 I CB -0.224 37.806 38.000 0.049 0.000 1.348 17 I HN 0.648 nan 8.210 nan 0.000 0.570 18 Y N 4.482 124.888 120.300 0.176 0.000 2.638 18 Y HA 0.634 5.183 4.550 -0.001 0.000 0.339 18 Y C -1.110 174.888 175.900 0.164 0.000 1.084 18 Y CA -1.569 56.625 58.100 0.156 0.000 1.068 18 Y CB 0.947 39.462 38.460 0.092 0.000 1.294 18 Y HN 0.250 nan 8.280 nan 0.000 0.480 19 K N 2.328 122.845 120.400 0.195 0.000 2.156 19 K HA 0.199 4.518 4.320 -0.001 0.000 0.271 19 K C -0.868 175.798 176.600 0.111 0.000 0.995 19 K CA -0.761 55.518 56.287 -0.015 0.000 0.890 19 K CB 1.153 33.590 32.500 -0.105 0.000 1.073 19 K HN 0.847 nan 8.250 nan 0.000 0.454 20 D N 0.603 120.998 120.400 -0.009 0.000 2.425 20 D HA -0.059 4.580 4.640 -0.001 0.000 0.274 20 D C 1.145 177.465 176.300 0.034 0.000 1.242 20 D CA -0.214 53.849 54.000 0.106 0.000 1.060 20 D CB -0.099 40.750 40.800 0.080 0.000 1.112 20 D HN 0.540 nan 8.370 nan 0.000 0.561 21 T N -3.218 111.363 114.554 0.046 0.000 2.962 21 T HA -0.091 4.259 4.350 -0.001 0.000 0.270 21 T C 1.069 175.723 174.700 -0.077 0.000 1.088 21 T CA 0.768 62.871 62.100 0.005 0.000 1.127 21 T CB -0.196 68.695 68.868 0.038 0.000 0.883 21 T HN 0.343 nan 8.240 nan 0.000 0.493 22 E N 0.894 120.999 120.200 -0.158 0.000 2.479 22 E HA 0.252 4.601 4.350 -0.001 0.000 0.193 22 E C 1.636 177.876 176.600 -0.600 0.000 1.049 22 E CA 0.575 56.757 56.400 -0.363 0.000 0.870 22 E CB 0.146 29.581 29.700 -0.441 0.000 0.944 22 E HN 0.736 nan 8.360 nan 0.000 0.492 23 G N 0.987 109.532 108.800 -0.424 0.000 2.141 23 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.231 23 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.231 23 G C -0.094 174.540 174.900 -0.443 0.000 0.984 23 G CA -0.059 44.801 45.100 -0.399 0.000 0.660 23 G HN 0.281 nan 8.290 nan 0.000 0.525 24 Y N -0.383 119.801 120.300 -0.193 0.000 2.310 24 Y HA 0.562 5.111 4.550 -0.001 0.000 0.326 24 Y C 1.006 176.742 175.900 -0.274 0.000 1.151 24 Y CA -1.393 56.564 58.100 -0.238 0.000 1.195 24 Y CB 0.741 39.127 38.460 -0.123 0.000 1.210 24 Y HN 0.170 nan 8.280 nan 0.000 0.483 25 Y N 1.908 122.257 120.300 0.081 0.000 2.632 25 Y HA 0.107 4.656 4.550 -0.001 0.000 0.329 25 Y C 0.498 176.318 175.900 -0.132 0.000 1.174 25 Y CA 0.444 58.516 58.100 -0.046 0.000 1.469 25 Y CB 0.333 38.784 38.460 -0.016 0.000 1.242 25 Y HN 0.536 nan 8.280 nan 0.000 0.540 26 T N 4.718 119.173 114.554 -0.164 0.000 2.883 26 T HA 0.662 5.012 4.350 -0.001 0.000 0.301 26 T C -1.325 173.116 174.700 -0.432 0.000 1.158 26 T CA -0.714 61.166 62.100 -0.367 0.000 1.007 26 T CB 2.084 70.583 68.868 -0.615 0.000 1.186 26 T HN 0.520 nan 8.240 nan 0.000 0.499 27 I N -0.176 120.334 120.570 -0.100 0.000 3.102 27 I HA 0.619 4.788 4.170 -0.001 0.000 0.310 27 I C 0.513 176.808 176.117 0.298 0.000 1.246 27 I CA 0.424 61.819 61.300 0.157 0.000 0.979 27 I CB 1.683 39.765 38.000 0.137 0.000 1.267 27 I HN 0.941 nan 8.210 nan 0.000 0.451 28 G N 4.505 113.489 108.800 0.306 0.000 2.531 28 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.274 28 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.274 28 G C -0.167 174.848 174.900 0.192 0.000 1.159 28 G CA 0.225 45.445 45.100 0.201 0.000 0.969 28 G HN 0.752 nan 8.290 nan 0.000 0.554 29 I N 2.768 123.411 120.570 0.121 0.000 2.325 29 I HA 0.474 4.643 4.170 -0.001 0.000 0.285 29 I C 1.408 177.673 176.117 0.248 0.000 1.128 29 I CA 0.826 62.114 61.300 -0.020 0.000 1.261 29 I CB 0.247 37.892 38.000 -0.593 0.000 1.529 29 I HN 1.823 nan 8.210 nan 0.000 0.557 30 G N 2.815 111.821 108.800 0.342 0.000 2.249 30 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.273 30 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.273 30 G C 0.148 175.217 174.900 0.283 0.000 1.036 30 G CA 0.044 45.377 45.100 0.389 0.000 0.824 30 G HN 0.748 nan 8.290 nan 0.000 0.504 31 H N -0.422 118.748 119.070 0.167 0.000 2.846 31 H HA 0.511 5.066 4.556 -0.001 0.000 0.278 31 H C 0.666 175.990 175.328 -0.006 0.000 1.117 31 H CA -0.832 55.256 56.048 0.067 0.000 1.406 31 H CB 0.430 30.249 29.762 0.096 0.000 1.445 31 H HN 0.365 nan 8.280 nan 0.000 0.469 32 L N 5.843 126.817 121.223 -0.414 0.000 2.462 32 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 32 L C -0.092 176.602 176.870 -0.294 0.000 1.166 32 L CA 0.451 55.124 54.840 -0.278 0.000 0.880 32 L CB 0.225 42.141 42.059 -0.238 0.000 1.142 32 L HN 0.855 nan 8.230 nan 0.000 0.473 33 L N 3.060 124.235 121.223 -0.081 0.000 2.130 33 L HA 0.209 4.548 4.340 -0.001 0.000 0.200 33 L C 0.833 177.690 176.870 -0.023 0.000 1.075 33 L CA 0.874 55.717 54.840 0.005 0.000 0.768 33 L CB -0.153 41.950 42.059 0.073 0.000 0.933 33 L HN 0.785 nan 8.230 nan 0.000 0.451 34 T N -1.834 112.714 114.554 -0.011 0.000 2.957 34 T HA 0.196 4.545 4.350 -0.001 0.000 0.336 34 T C -0.339 174.308 174.700 -0.087 0.000 1.462 34 T CA -0.671 61.406 62.100 -0.038 0.000 1.073 34 T CB 1.489 70.372 68.868 0.026 0.000 1.319 34 T HN 0.014 nan 8.240 nan 0.000 0.485 35 K N 1.269 121.524 120.400 -0.242 0.000 2.444 35 K HA 0.165 4.484 4.320 -0.001 0.000 0.193 35 K C 0.893 177.455 176.600 -0.063 0.000 1.024 35 K CA -0.066 55.950 56.287 -0.452 0.000 1.077 35 K CB 0.285 32.336 32.500 -0.748 0.000 0.833 35 K HN 0.438 nan 8.250 nan 0.000 0.517 36 S N 1.831 117.545 115.700 0.023 0.000 2.549 36 S HA 0.116 4.585 4.470 -0.001 0.000 0.279 36 S C -1.905 172.807 174.600 0.187 0.000 1.321 36 S CA -1.409 56.844 58.200 0.088 0.000 1.054 36 S CB 0.848 64.088 63.200 0.067 0.000 0.899 36 S HN -0.085 nan 8.310 nan 0.000 0.497 37 P HA 0.041 nan 4.420 nan 0.000 0.236 37 P C -0.109 177.372 177.300 0.302 0.000 1.172 37 P CA 0.415 63.623 63.100 0.180 0.000 0.759 37 P CB 0.085 31.850 31.700 0.107 0.000 0.843 38 S N -0.053 115.802 115.700 0.257 0.000 2.438 38 S HA 0.207 4.676 4.470 -0.001 0.000 0.293 38 S C 0.913 175.525 174.600 0.020 0.000 1.141 38 S CA -0.722 57.567 58.200 0.149 0.000 1.080 38 S CB 0.228 63.468 63.200 0.066 0.000 0.978 38 S HN -0.116 nan 8.310 nan 0.000 0.479 39 L N 5.887 127.030 121.223 -0.134 0.000 2.201 39 L HA 0.067 4.406 4.340 -0.001 0.000 0.212 39 L C 1.849 178.541 176.870 -0.295 0.000 1.105 39 L CA 1.715 56.244 54.840 -0.519 0.000 0.775 39 L CB -0.631 41.211 42.059 -0.362 0.000 0.913 39 L HN 0.672 nan 8.230 nan 0.000 0.440 40 N N 0.100 118.717 118.700 -0.137 0.000 2.142 40 N HA -0.092 4.648 4.740 -0.001 0.000 0.186 40 N C 1.853 177.318 175.510 -0.075 0.000 1.023 40 N CA 1.380 54.377 53.050 -0.089 0.000 0.852 40 N CB -0.275 38.185 38.487 -0.045 0.000 0.998 40 N HN 0.491 nan 8.380 nan 0.000 0.424 41 A N 1.132 123.919 122.820 -0.054 0.000 1.940 41 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 41 A C 2.367 179.925 177.584 -0.043 0.000 1.176 41 A CA 1.946 53.966 52.037 -0.028 0.000 0.631 41 A CB -0.662 18.343 19.000 0.009 0.000 0.814 41 A HN 0.331 nan 8.150 nan 0.000 0.446 42 A N -0.255 122.501 122.820 -0.107 0.000 1.873 42 A HA -0.121 4.198 4.320 -0.001 0.000 0.215 42 A C 2.107 179.635 177.584 -0.093 0.000 1.186 42 A CA 1.711 53.680 52.037 -0.114 0.000 0.616 42 A CB -0.425 18.378 19.000 -0.328 0.000 0.823 42 A HN 0.523 nan 8.150 nan 0.000 0.442 43 K N -0.216 120.110 120.400 -0.124 0.000 2.063 43 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 43 K C 2.455 179.030 176.600 -0.041 0.000 1.048 43 K CA 1.526 57.766 56.287 -0.077 0.000 0.928 43 K CB -0.212 32.239 32.500 -0.082 0.000 0.713 43 K HN 0.499 nan 8.250 nan 0.000 0.442 44 S N 0.912 116.590 115.700 -0.038 0.000 2.383 44 S HA -0.132 4.337 4.470 -0.001 0.000 0.227 44 S C 1.806 176.401 174.600 -0.008 0.000 1.026 44 S CA 1.008 59.196 58.200 -0.020 0.000 0.981 44 S CB -0.072 63.117 63.200 -0.019 0.000 0.818 44 S HN 0.172 nan 8.310 nan 0.000 0.472 45 E N 1.008 121.205 120.200 -0.004 0.000 2.077 45 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 45 E C 2.067 178.683 176.600 0.027 0.000 0.989 45 E CA 0.928 57.338 56.400 0.016 0.000 0.800 45 E CB -0.661 29.054 29.700 0.025 0.000 0.746 45 E HN 0.499 nan 8.360 nan 0.000 0.452 46 L N 1.895 123.129 121.223 0.019 0.000 2.046 46 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 46 L C 1.531 178.403 176.870 0.004 0.000 1.077 46 L CA 1.914 56.765 54.840 0.019 0.000 0.747 46 L CB -0.507 41.558 42.059 0.011 0.000 0.896 46 L HN -0.091 nan 8.230 nan 0.000 0.432 47 D N -0.362 120.036 120.400 -0.002 0.000 2.117 47 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 47 D C 2.128 178.426 176.300 -0.003 0.000 0.987 47 D CA 1.494 55.492 54.000 -0.004 0.000 0.829 47 D CB -0.087 40.709 40.800 -0.007 0.000 0.961 47 D HN 0.452 nan 8.370 nan 0.000 0.460 48 K N 0.726 121.126 120.400 0.001 0.000 2.097 48 K HA -0.047 4.273 4.320 -0.001 0.000 0.205 48 K C 1.952 178.554 176.600 0.004 0.000 1.050 48 K CA 1.271 57.560 56.287 0.003 0.000 0.938 48 K CB -0.015 32.489 32.500 0.007 0.000 0.718 48 K HN 0.013 nan 8.250 nan 0.000 0.442 49 A N 1.115 123.938 122.820 0.006 0.000 1.930 49 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 49 A C 1.974 179.539 177.584 -0.032 0.000 1.175 49 A CA 1.115 53.146 52.037 -0.011 0.000 0.627 49 A CB -0.264 18.724 19.000 -0.020 0.000 0.815 49 A HN 0.327 nan 8.150 nan 0.000 0.443 50 I N -1.548 119.007 120.570 -0.025 0.000 3.035 50 I HA 0.116 4.285 4.170 -0.001 0.000 0.271 50 I C 1.768 177.878 176.117 -0.011 0.000 1.190 50 I CA 1.344 62.630 61.300 -0.022 0.000 1.472 50 I CB -1.332 36.658 38.000 -0.017 0.000 1.116 50 I HN 0.513 nan 8.210 nan 0.000 0.443 51 G N 2.943 111.738 108.800 -0.008 0.000 2.149 51 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.235 51 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.235 51 G C 0.340 175.238 174.900 -0.004 0.000 1.018 51 G CA 0.533 45.630 45.100 -0.005 0.000 0.728 51 G HN 0.611 nan 8.290 nan 0.000 0.508 52 R N -2.128 118.370 120.500 -0.004 0.000 2.733 52 R HA 0.515 4.854 4.340 -0.001 0.000 0.272 52 R C -0.948 175.350 176.300 -0.004 0.000 1.029 52 R CA -0.917 55.181 56.100 -0.003 0.000 0.888 52 R CB 0.282 30.581 30.300 -0.002 0.000 1.251 52 R HN 0.036 nan 8.270 nan 0.000 0.464 53 N N 0.324 119.022 118.700 -0.003 0.000 2.402 53 N HA 0.054 4.793 4.740 -0.001 0.000 0.252 53 N C 0.534 176.041 175.510 -0.003 0.000 1.118 53 N CA 0.164 53.211 53.050 -0.004 0.000 0.945 53 N CB 1.218 39.702 38.487 -0.004 0.000 1.147 53 N HN 0.674 nan 8.380 nan 0.000 0.495 54 T N 0.080 114.631 114.554 -0.004 0.000 3.051 54 T HA 0.045 4.394 4.350 -0.001 0.000 0.255 54 T C 0.927 175.626 174.700 -0.001 0.000 1.085 54 T CA -0.104 61.995 62.100 -0.001 0.000 1.109 54 T CB -0.068 68.800 68.868 0.001 0.000 0.921 54 T HN 0.504 nan 8.240 nan 0.000 0.488 55 N N 1.353 120.049 118.700 -0.007 0.000 2.721 55 N HA -0.180 4.559 4.740 -0.001 0.000 0.249 55 N C 0.987 176.493 175.510 -0.007 0.000 1.072 55 N CA 1.393 54.438 53.050 -0.009 0.000 0.710 55 N CB -1.585 36.900 38.487 -0.005 0.000 0.993 55 N HN 1.127 nan 8.380 nan 0.000 0.547 56 G N -3.240 105.556 108.800 -0.007 0.000 2.179 56 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.260 56 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.260 56 G C -0.099 174.815 174.900 0.023 0.000 0.977 56 G CA 0.359 45.459 45.100 -0.001 0.000 0.641 56 G HN 0.798 nan 8.290 nan 0.000 0.533 57 V N 1.930 121.857 119.914 0.021 0.000 2.656 57 V HA 0.791 4.910 4.120 -0.001 0.000 0.307 57 V C 0.504 176.613 176.094 0.026 0.000 1.051 57 V CA -0.414 61.904 62.300 0.030 0.000 0.893 57 V CB 1.820 33.657 31.823 0.023 0.000 0.999 57 V HN 0.722 nan 8.190 nan 0.000 0.426 58 I N 1.060 121.650 120.570 0.033 0.000 3.108 58 I HA 0.899 5.068 4.170 -0.001 0.000 0.312 58 I C 0.249 176.381 176.117 0.026 0.000 1.095 58 I CA -0.592 60.724 61.300 0.027 0.000 1.000 58 I CB 2.549 40.566 38.000 0.029 0.000 1.229 58 I HN 0.653 nan 8.210 nan 0.000 0.454 59 T N -1.076 113.491 114.554 0.021 0.000 2.881 59 T HA 0.316 4.665 4.350 -0.001 0.000 0.278 59 T C 0.769 175.483 174.700 0.023 0.000 0.982 59 T CA -0.537 61.574 62.100 0.019 0.000 0.989 59 T CB 1.794 70.670 68.868 0.013 0.000 1.058 59 T HN 0.881 nan 8.240 nan 0.000 0.529 60 K N 0.090 120.502 120.400 0.020 0.000 2.026 60 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 60 K C 1.522 178.140 176.600 0.030 0.000 1.048 60 K CA 1.919 58.219 56.287 0.022 0.000 0.929 60 K CB -0.421 32.087 32.500 0.013 0.000 0.713 60 K HN 0.613 nan 8.250 nan 0.000 0.439 61 D N 0.866 121.279 120.400 0.023 0.000 2.116 61 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 61 D C 1.746 178.066 176.300 0.033 0.000 0.998 61 D CA 1.416 55.431 54.000 0.025 0.000 0.836 61 D CB -0.143 40.665 40.800 0.014 0.000 0.951 61 D HN 0.403 nan 8.370 nan 0.000 0.449 62 E N 0.206 120.422 120.200 0.027 0.000 2.106 62 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 62 E C 2.097 178.720 176.600 0.038 0.000 0.984 62 E CA 0.879 57.292 56.400 0.023 0.000 0.806 62 E CB -0.030 29.678 29.700 0.013 0.000 0.750 62 E HN 0.217 nan 8.360 nan 0.000 0.458 63 A N 1.391 124.243 122.820 0.053 0.000 1.902 63 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 63 A C 1.900 179.569 177.584 0.140 0.000 1.181 63 A CA 1.360 53.444 52.037 0.079 0.000 0.623 63 A CB -0.327 18.712 19.000 0.065 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 E N -0.597 119.685 120.200 0.137 0.000 2.152 64 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 64 E C 2.042 178.766 176.600 0.206 0.000 0.983 64 E CA 1.109 57.638 56.400 0.215 0.000 0.818 64 E CB -0.082 29.701 29.700 0.138 0.000 0.758 64 E HN 0.656 nan 8.360 nan 0.000 0.467 65 K N 1.111 121.582 120.400 0.118 0.000 2.025 65 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 65 K C 2.141 178.802 176.600 0.102 0.000 1.049 65 K CA 0.808 57.146 56.287 0.085 0.000 0.933 65 K CB -0.012 32.512 32.500 0.039 0.000 0.714 65 K HN 0.060 nan 8.250 nan 0.000 0.438 66 L N 0.257 121.530 121.223 0.083 0.000 2.042 66 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 66 L C 2.397 179.423 176.870 0.260 0.000 1.076 66 L CA 1.389 56.258 54.840 0.047 0.000 0.749 66 L CB -0.479 41.492 42.059 -0.147 0.000 0.893 66 L HN 0.260 nan 8.230 nan 0.000 0.432 67 F N 0.981 121.034 119.950 0.172 0.000 2.075 67 F HA -0.281 4.246 4.527 -0.001 0.000 0.297 67 F C 2.529 178.526 175.800 0.329 0.000 1.113 67 F CA 1.348 59.520 58.000 0.287 0.000 1.218 67 F CB -0.055 39.098 39.000 0.254 0.000 0.984 67 F HN 0.158 nan 8.300 nan 0.000 0.472 68 N N 0.612 119.442 118.700 0.216 0.000 2.104 68 N HA -0.231 4.508 4.740 -0.001 0.000 0.190 68 N C 1.698 177.283 175.510 0.125 0.000 1.024 68 N CA 1.694 54.840 53.050 0.161 0.000 0.853 68 N CB -0.584 37.959 38.487 0.093 0.000 1.008 68 N HN 0.542 nan 8.380 nan 0.000 0.424 69 Q N 0.218 120.093 119.800 0.124 0.000 2.079 69 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 69 Q C 1.086 177.152 176.000 0.110 0.000 0.974 69 Q CA 1.063 56.925 55.803 0.098 0.000 0.840 69 Q CB 0.042 28.830 28.738 0.082 0.000 0.898 69 Q HN 0.331 nan 8.270 nan 0.000 0.430 70 D N -0.249 120.260 120.400 0.183 0.000 2.149 70 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 70 D C 1.968 178.380 176.300 0.186 0.000 0.972 70 D CA 0.757 54.864 54.000 0.178 0.000 0.835 70 D CB -0.064 40.901 40.800 0.275 0.000 0.966 70 D HN 0.032 nan 8.370 nan 0.000 0.476 71 V N 1.149 121.145 119.914 0.137 0.000 2.295 71 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 71 V C 2.146 178.216 176.094 -0.039 0.000 1.049 71 V CA 1.768 64.031 62.300 -0.063 0.000 1.024 71 V CB -0.443 31.015 31.823 -0.607 0.000 0.648 71 V HN 0.074 nan 8.190 nan 0.000 0.447 72 D N 0.254 120.655 120.400 0.002 0.000 2.116 72 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 72 D C 2.155 178.455 176.300 -0.000 0.000 0.998 72 D CA 1.802 55.811 54.000 0.014 0.000 0.836 72 D CB -0.231 40.593 40.800 0.041 0.000 0.951 72 D HN 0.373 nan 8.370 nan 0.000 0.449 73 A N 0.456 123.283 122.820 0.011 0.000 1.902 73 A HA -0.025 4.295 4.320 -0.001 0.000 0.217 73 A C 2.369 179.939 177.584 -0.024 0.000 1.181 73 A CA 2.518 54.551 52.037 -0.007 0.000 0.623 73 A CB -1.053 17.944 19.000 -0.005 0.000 0.818 73 A HN 0.309 nan 8.150 nan 0.000 0.443 74 A N -0.521 122.297 122.820 -0.004 0.000 1.883 74 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 74 A C 2.251 179.804 177.584 -0.052 0.000 1.186 74 A CA 1.925 53.960 52.037 -0.003 0.000 0.624 74 A CB -1.070 17.983 19.000 0.089 0.000 0.822 74 A HN 0.424 nan 8.150 nan 0.000 0.444 75 V N 0.029 119.902 119.914 -0.068 0.000 2.287 75 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 75 V C 2.654 178.649 176.094 -0.164 0.000 1.053 75 V CA 2.372 64.586 62.300 -0.143 0.000 1.027 75 V CB -0.846 30.918 31.823 -0.099 0.000 0.646 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 R N -0.007 120.436 120.500 -0.095 0.000 2.096 76 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 76 R C 2.447 178.696 176.300 -0.084 0.000 1.127 76 R CA 1.385 57.436 56.100 -0.081 0.000 0.968 76 R CB -0.759 29.514 30.300 -0.046 0.000 0.861 76 R HN 0.613 nan 8.270 nan 0.000 0.440 77 G N 1.091 109.845 108.800 -0.077 0.000 2.408 77 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 77 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 77 G C 1.439 176.288 174.900 -0.084 0.000 1.150 77 G CA 0.419 45.478 45.100 -0.068 0.000 0.776 77 G HN 0.144 nan 8.290 nan 0.000 0.542 78 I N 0.497 120.993 120.570 -0.125 0.000 2.127 78 I HA -0.188 3.981 4.170 -0.001 0.000 0.241 78 I C 2.649 178.667 176.117 -0.164 0.000 1.075 78 I CA 0.998 62.202 61.300 -0.161 0.000 1.334 78 I CB -0.187 37.635 38.000 -0.298 0.000 1.040 78 I HN 0.117 nan 8.210 nan 0.000 0.405 79 L N -0.172 120.931 121.223 -0.201 0.000 2.201 79 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 79 L C 2.411 179.238 176.870 -0.072 0.000 1.105 79 L CA 1.004 55.758 54.840 -0.144 0.000 0.775 79 L CB -0.501 41.471 42.059 -0.144 0.000 0.913 79 L HN 0.183 nan 8.230 nan 0.000 0.440 80 R N -0.392 120.070 120.500 -0.065 0.000 2.297 80 R HA 0.048 4.387 4.340 -0.001 0.000 0.197 80 R C 0.628 176.911 176.300 -0.030 0.000 0.943 80 R CA -0.074 56.002 56.100 -0.039 0.000 1.038 80 R CB -0.022 30.256 30.300 -0.036 0.000 0.957 80 R HN 0.243 nan 8.270 nan 0.000 0.484 81 N N 0.513 119.193 118.700 -0.033 0.000 2.426 81 N HA 0.105 4.844 4.740 -0.001 0.000 0.275 81 N C 0.353 175.859 175.510 -0.008 0.000 1.019 81 N CA 0.063 53.102 53.050 -0.019 0.000 0.941 81 N CB 1.797 40.271 38.487 -0.021 0.000 1.123 81 N HN -0.009 nan 8.380 nan 0.000 0.486 82 A N 4.228 127.047 122.820 -0.002 0.000 2.019 82 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 82 A C 1.796 179.386 177.584 0.011 0.000 1.164 82 A CA 1.413 53.453 52.037 0.004 0.000 0.644 82 A CB 0.008 19.010 19.000 0.003 0.000 0.805 82 A HN 0.702 nan 8.150 nan 0.000 0.449 83 K N -0.568 119.840 120.400 0.012 0.000 2.211 83 K HA 0.264 4.583 4.320 -0.001 0.000 0.201 83 K C 1.602 178.220 176.600 0.029 0.000 1.052 83 K CA 0.635 56.934 56.287 0.019 0.000 0.973 83 K CB -0.128 32.384 32.500 0.020 0.000 0.766 83 K HN 0.456 nan 8.250 nan 0.000 0.466 84 L N 0.198 121.437 121.223 0.026 0.000 2.253 84 L HA 0.077 4.416 4.340 -0.001 0.000 0.205 84 L C 2.329 179.241 176.870 0.069 0.000 1.078 84 L CA 0.587 55.452 54.840 0.042 0.000 0.805 84 L CB -0.244 41.825 42.059 0.017 0.000 0.963 84 L HN 0.079 nan 8.230 nan 0.000 0.459 85 K N 0.919 121.342 120.400 0.038 0.000 2.020 85 K HA -0.179 4.140 4.320 -0.001 0.000 0.212 85 K C -0.555 176.111 176.600 0.110 0.000 1.050 85 K CA 1.901 58.221 56.287 0.055 0.000 0.929 85 K CB -0.815 31.696 32.500 0.019 0.000 0.714 85 K HN 0.160 nan 8.250 nan 0.000 0.443 86 P HA -0.112 nan 4.420 nan 0.000 0.218 86 P C 1.478 178.833 177.300 0.091 0.000 1.149 86 P CA 1.045 64.189 63.100 0.075 0.000 0.817 86 P CB -0.012 31.715 31.700 0.045 0.000 0.785 87 V N -0.722 119.252 119.914 0.100 0.000 2.307 87 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 87 V C 2.611 178.802 176.094 0.161 0.000 1.045 87 V CA 1.766 64.130 62.300 0.108 0.000 1.024 87 V CB -1.611 30.267 31.823 0.091 0.000 0.651 87 V HN -0.020 nan 8.190 nan 0.000 0.449 88 Y N 1.485 121.820 120.300 0.058 0.000 2.128 88 Y HA -0.276 4.272 4.550 -0.003 0.000 0.284 88 Y C 2.438 178.373 175.900 0.058 0.000 1.154 88 Y CA 2.160 60.299 58.100 0.064 0.000 1.149 88 Y CB -0.305 38.182 38.460 0.046 0.000 0.976 88 Y HN 0.297 nan 8.280 nan 0.000 0.505 89 D N -0.690 119.851 120.400 0.234 0.000 2.182 89 D HA -0.180 4.460 4.640 -0.001 0.000 0.201 89 D C 2.385 178.714 176.300 0.047 0.000 0.986 89 D CA 1.602 55.677 54.000 0.125 0.000 0.847 89 D CB -0.458 40.416 40.800 0.123 0.000 0.942 89 D HN 0.503 nan 8.370 nan 0.000 0.467 90 S N -0.546 115.188 115.700 0.056 0.000 2.461 90 S HA -0.017 4.452 4.470 -0.001 0.000 0.228 90 S C 1.058 175.695 174.600 0.061 0.000 1.005 90 S CA -0.027 58.205 58.200 0.052 0.000 0.942 90 S CB -0.183 63.051 63.200 0.056 0.000 0.776 90 S HN 0.110 nan 8.310 nan 0.000 0.514 91 L N 3.275 124.515 121.223 0.028 0.000 2.399 91 L HA 0.333 4.672 4.340 -0.001 0.000 0.266 91 L C 0.627 177.462 176.870 -0.060 0.000 1.114 91 L CA -0.859 54.000 54.840 0.031 0.000 0.804 91 L CB 0.518 42.575 42.059 -0.003 0.000 1.146 91 L HN 0.409 nan 8.230 nan 0.000 0.451 92 D N 1.585 121.957 120.400 -0.048 0.000 2.369 92 D HA 0.036 4.675 4.640 -0.001 0.000 0.241 92 D C 0.781 176.981 176.300 -0.167 0.000 1.271 92 D CA -0.077 53.864 54.000 -0.098 0.000 0.942 92 D CB 1.298 42.036 40.800 -0.104 0.000 1.129 92 D HN 0.577 nan 8.370 nan 0.000 0.476 93 A N 0.670 123.404 122.820 -0.143 0.000 1.933 93 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 93 A C 2.391 179.869 177.584 -0.178 0.000 1.175 93 A CA 1.372 53.331 52.037 -0.129 0.000 0.628 93 A CB -0.821 18.152 19.000 -0.044 0.000 0.814 93 A HN 0.442 nan 8.150 nan 0.000 0.444 94 V N 0.048 119.788 119.914 -0.289 0.000 2.307 94 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 94 V C 2.587 178.344 176.094 -0.561 0.000 1.045 94 V CA 2.163 64.115 62.300 -0.581 0.000 1.024 94 V CB -0.816 30.509 31.823 -0.830 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.309 119.936 120.500 -0.425 0.000 2.148 95 R HA -0.055 4.284 4.340 -0.001 0.000 0.227 95 R C 2.502 178.660 176.300 -0.237 0.000 1.103 95 R CA 0.899 56.786 56.100 -0.355 0.000 0.983 95 R CB -0.328 29.868 30.300 -0.174 0.000 0.874 95 R HN 0.475 nan 8.270 nan 0.000 0.451 96 R N 0.635 120.996 120.500 -0.232 0.000 2.103 96 R HA -0.145 4.194 4.340 -0.001 0.000 0.242 96 R C 2.352 178.603 176.300 -0.082 0.000 1.142 96 R CA 1.634 57.585 56.100 -0.249 0.000 0.960 96 R CB -0.431 29.564 30.300 -0.508 0.000 0.858 96 R HN 0.211 nan 8.270 nan 0.000 0.439 97 A N 1.112 123.858 122.820 -0.123 0.000 1.908 97 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 97 A C 2.373 179.871 177.584 -0.144 0.000 1.181 97 A CA 1.729 53.733 52.037 -0.054 0.000 0.627 97 A CB -0.652 18.408 19.000 0.100 0.000 0.818 97 A HN 0.428 nan 8.150 nan 0.000 0.445 98 A N -0.638 121.959 122.820 -0.371 0.000 1.908 98 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 98 A C 2.128 179.518 177.584 -0.323 0.000 1.181 98 A CA 1.794 53.474 52.037 -0.595 0.000 0.627 98 A CB -0.588 17.478 19.000 -1.555 0.000 0.818 98 A HN 0.605 nan 8.150 nan 0.000 0.445 99 L N -0.028 121.160 121.223 -0.058 0.000 2.056 99 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 99 L C 2.256 179.201 176.870 0.125 0.000 1.078 99 L CA 1.610 56.597 54.840 0.244 0.000 0.749 99 L CB -0.401 41.874 42.059 0.361 0.000 0.901 99 L HN 0.456 nan 8.230 nan 0.000 0.433 100 I N -0.507 120.128 120.570 0.108 0.000 2.226 100 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 100 I C 2.373 178.530 176.117 0.067 0.000 1.100 100 I CA 1.381 62.728 61.300 0.079 0.000 1.374 100 I CB -0.667 37.364 38.000 0.052 0.000 1.057 100 I HN 0.428 nan 8.210 nan 0.000 0.413 101 N N 1.504 120.217 118.700 0.022 0.000 2.061 101 N HA -0.212 4.528 4.740 -0.001 0.000 0.193 101 N C 1.963 177.536 175.510 0.106 0.000 1.030 101 N CA 1.885 54.962 53.050 0.046 0.000 0.856 101 N CB -0.136 38.370 38.487 0.032 0.000 1.023 101 N HN 0.285 nan 8.380 nan 0.000 0.424 102 M N -0.050 119.563 119.600 0.023 0.000 2.108 102 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 102 M C 2.251 178.496 176.300 -0.091 0.000 1.066 102 M CA 1.167 56.385 55.300 -0.138 0.000 1.107 102 M CB -0.237 32.164 32.600 -0.331 0.000 1.356 102 M HN -0.039 nan 8.290 nan 0.000 0.406 103 V N -0.149 119.756 119.914 -0.015 0.000 2.358 103 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 103 V C 2.123 178.253 176.094 0.059 0.000 1.047 103 V CA 1.807 64.107 62.300 -0.001 0.000 1.035 103 V CB -0.780 31.047 31.823 0.005 0.000 0.658 103 V HN 0.354 nan 8.190 nan 0.000 0.452 104 F N 0.753 120.689 119.950 -0.023 0.000 2.091 104 F HA -0.282 4.244 4.527 -0.002 0.000 0.299 104 F C 2.598 178.415 175.800 0.028 0.000 1.103 104 F CA 2.499 60.506 58.000 0.012 0.000 1.228 104 F CB -0.219 38.805 39.000 0.040 0.000 0.984 104 F HN 0.149 nan 8.300 nan 0.000 0.477 105 Q N -0.075 119.903 119.800 0.297 0.000 2.083 105 Q HA -0.158 4.181 4.340 -0.001 0.000 0.198 105 Q C 1.875 177.927 176.000 0.088 0.000 0.969 105 Q CA 1.873 57.817 55.803 0.235 0.000 0.838 105 Q CB -0.053 28.844 28.738 0.265 0.000 0.900 105 Q HN 0.638 nan 8.270 nan 0.000 0.436 106 M N -2.736 116.872 119.600 0.013 0.000 2.300 106 M HA 0.418 4.897 4.480 -0.001 0.000 0.313 106 M C 0.318 176.604 176.300 -0.023 0.000 0.988 106 M CA 0.430 55.728 55.300 -0.003 0.000 1.012 106 M CB 1.619 34.201 32.600 -0.031 0.000 1.586 106 M HN 0.098 nan 8.290 nan 0.000 0.562 107 G N 2.724 111.497 108.800 -0.045 0.000 2.730 107 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.686 107 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.686 107 G C 0.028 174.905 174.900 -0.039 0.000 1.343 107 G CA 0.095 45.164 45.100 -0.051 0.000 0.826 107 G HN 0.769 nan 8.290 nan 0.000 0.582 108 E N -0.759 119.419 120.200 -0.037 0.000 2.106 108 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 108 E C 2.138 178.733 176.600 -0.009 0.000 0.984 108 E CA 1.988 58.372 56.400 -0.027 0.000 0.806 108 E CB -0.371 29.311 29.700 -0.031 0.000 0.750 108 E HN 0.531 nan 8.360 nan 0.000 0.458 109 T N 0.570 115.121 114.554 -0.005 0.000 2.746 109 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 109 T C 1.886 176.609 174.700 0.039 0.000 1.039 109 T CA 1.321 63.428 62.100 0.012 0.000 1.142 109 T CB -0.646 68.225 68.868 0.005 0.000 0.866 109 T HN 0.482 nan 8.240 nan 0.000 0.444 110 G N 1.191 110.017 108.800 0.043 0.000 2.421 110 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 110 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 110 G C 1.698 176.700 174.900 0.170 0.000 1.171 110 G CA 0.963 46.123 45.100 0.100 0.000 0.775 110 G HN 0.446 nan 8.290 nan 0.000 0.543 111 V N 1.609 121.546 119.914 0.039 0.000 2.358 111 V HA -0.078 4.041 4.120 -0.001 0.000 0.246 111 V C 3.310 179.469 176.094 0.109 0.000 1.047 111 V CA 1.788 64.067 62.300 -0.034 0.000 1.035 111 V CB -0.933 30.795 31.823 -0.159 0.000 0.658 111 V HN 0.456 nan 8.190 nan 0.000 0.452 112 A N 0.825 123.689 122.820 0.074 0.000 2.076 112 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 112 A C 2.272 179.917 177.584 0.102 0.000 1.160 112 A CA 1.724 53.804 52.037 0.072 0.000 0.653 112 A CB -1.022 18.000 19.000 0.037 0.000 0.801 112 A HN 0.573 nan 8.150 nan 0.000 0.455 113 G N -1.990 106.896 108.800 0.143 0.000 2.679 113 G HA2 0.028 3.987 3.960 -0.001 0.000 0.212 113 G HA3 0.028 3.987 3.960 -0.001 0.000 0.212 113 G C 0.564 175.502 174.900 0.063 0.000 1.137 113 G CA 0.089 45.244 45.100 0.092 0.000 0.787 113 G HN 0.474 nan 8.290 nan 0.000 0.534 114 F N 1.885 121.818 119.950 -0.028 0.000 2.871 114 F HA 0.181 4.706 4.527 -0.003 0.000 0.317 114 F C 2.008 177.790 175.800 -0.031 0.000 1.193 114 F CA -0.467 57.516 58.000 -0.027 0.000 1.311 114 F CB 0.019 38.988 39.000 -0.051 0.000 1.380 114 F HN -0.046 nan 8.300 nan 0.000 0.557 115 T N -0.599 113.997 114.554 0.069 0.000 2.624 115 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 115 T C 1.972 176.686 174.700 0.023 0.000 1.041 115 T CA 1.785 63.906 62.100 0.035 0.000 1.159 115 T CB -0.117 68.754 68.868 0.005 0.000 0.863 115 T HN 0.365 nan 8.240 nan 0.000 0.434 116 N N 0.952 119.659 118.700 0.010 0.000 2.142 116 N HA -0.023 4.716 4.740 -0.001 0.000 0.186 116 N C 2.247 177.764 175.510 0.011 0.000 1.023 116 N CA 1.142 54.193 53.050 0.001 0.000 0.852 116 N CB -0.591 37.889 38.487 -0.012 0.000 0.998 116 N HN 0.305 nan 8.380 nan 0.000 0.424 117 S N 1.459 117.190 115.700 0.051 0.000 2.368 117 S HA 0.012 4.481 4.470 -0.001 0.000 0.225 117 S C 2.178 176.763 174.600 -0.024 0.000 1.030 117 S CA 0.647 58.872 58.200 0.041 0.000 0.999 117 S CB -0.303 62.980 63.200 0.138 0.000 0.844 117 S HN 0.238 nan 8.310 nan 0.000 0.459 118 L N 0.931 122.156 121.223 0.004 0.000 2.017 118 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 118 L C 2.772 179.625 176.870 -0.028 0.000 1.073 118 L CA 1.394 56.222 54.840 -0.021 0.000 0.745 118 L CB -0.469 41.600 42.059 0.017 0.000 0.894 118 L HN 0.252 nan 8.230 nan 0.000 0.432 119 R N 0.158 120.645 120.500 -0.021 0.000 2.091 119 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 119 R C 2.362 178.622 176.300 -0.067 0.000 1.136 119 R CA 1.640 57.718 56.100 -0.036 0.000 0.959 119 R CB -0.152 30.130 30.300 -0.029 0.000 0.856 119 R HN 0.263 nan 8.270 nan 0.000 0.437 120 M N 0.195 119.753 119.600 -0.071 0.000 2.159 120 M HA -0.167 4.312 4.480 -0.001 0.000 0.263 120 M C 2.149 178.352 176.300 -0.162 0.000 1.063 120 M CA 1.466 56.700 55.300 -0.109 0.000 1.110 120 M CB -0.113 32.443 32.600 -0.074 0.000 1.374 120 M HN 0.199 nan 8.290 nan 0.000 0.411 121 L N -0.485 120.671 121.223 -0.111 0.000 2.017 121 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 121 L C 2.619 179.431 176.870 -0.096 0.000 1.073 121 L CA 1.459 56.263 54.840 -0.061 0.000 0.745 121 L CB -0.682 41.340 42.059 -0.062 0.000 0.894 121 L HN 0.371 nan 8.230 nan 0.000 0.432 122 Q N -0.077 119.683 119.800 -0.067 0.000 2.152 122 Q HA -0.271 4.068 4.340 -0.001 0.000 0.206 122 Q C 2.043 177.966 176.000 -0.128 0.000 0.985 122 Q CA 1.664 57.433 55.803 -0.055 0.000 0.863 122 Q CB 0.066 28.786 28.738 -0.031 0.000 0.904 122 Q HN 0.545 nan 8.270 nan 0.000 0.422 123 Q N -0.291 119.397 119.800 -0.188 0.000 2.451 123 Q HA -0.001 4.338 4.340 -0.001 0.000 0.206 123 Q C -0.362 175.402 176.000 -0.394 0.000 0.947 123 Q CA 0.311 55.980 55.803 -0.223 0.000 0.937 123 Q CB 0.419 29.050 28.738 -0.178 0.000 1.025 123 Q HN 0.209 nan 8.270 nan 0.000 0.511 124 K N 0.261 120.252 120.400 -0.682 0.000 3.129 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.273 124 K C -0.655 175.138 176.600 -1.344 0.000 1.123 124 K CA 0.500 55.898 56.287 -1.481 0.000 0.800 124 K CB -1.421 30.537 32.500 -0.905 0.000 1.238 124 K HN 0.245 nan 8.250 nan 0.000 0.492 125 R N 0.392 120.423 120.500 -0.781 0.000 3.235 125 R HA 0.096 4.435 4.340 -0.001 0.000 0.232 125 R C 0.739 176.891 176.300 -0.247 0.000 1.475 125 R CA -0.243 55.601 56.100 -0.426 0.000 1.405 125 R CB -0.227 29.933 30.300 -0.233 0.000 1.266 125 R HN 0.292 nan 8.270 nan 0.000 0.650 126 W N 0.514 121.814 121.300 0.000 0.000 2.355 126 W HA -0.153 4.507 4.660 0.000 0.000 0.309 126 W C 1.326 177.857 176.519 0.019 0.000 1.206 126 W CA 0.249 57.603 57.345 0.015 0.000 1.284 126 W CB 0.023 29.502 29.460 0.031 0.000 1.145 126 W HN 0.372 nan 8.180 nan 0.000 0.502 127 D N 0.414 120.947 120.400 0.221 0.000 2.117 127 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 127 D C 1.755 178.105 176.300 0.084 0.000 0.987 127 D CA 1.534 55.614 54.000 0.133 0.000 0.829 127 D CB -0.406 40.448 40.800 0.091 0.000 0.961 127 D HN 0.247 nan 8.370 nan 0.000 0.460 128 E N 0.460 120.689 120.200 0.047 0.000 2.106 128 E HA -0.038 4.311 4.350 -0.001 0.000 0.192 128 E C 2.068 178.686 176.600 0.030 0.000 0.984 128 E CA 1.035 57.447 56.400 0.019 0.000 0.806 128 E CB -0.104 29.587 29.700 -0.016 0.000 0.750 128 E HN 0.205 nan 8.360 nan 0.000 0.458 129 A N 1.383 124.229 122.820 0.043 0.000 1.902 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 129 A C 2.393 180.027 177.584 0.084 0.000 1.181 129 A CA 1.786 53.850 52.037 0.044 0.000 0.623 129 A CB -0.843 18.181 19.000 0.041 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.577 122.317 122.820 0.123 0.000 1.877 130 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 130 A C 2.250 179.880 177.584 0.076 0.000 1.186 130 A CA 1.861 53.980 52.037 0.138 0.000 0.620 130 A CB -1.019 18.069 19.000 0.146 0.000 0.822 130 A HN 0.403 nan 8.150 nan 0.000 0.443 131 V N 1.182 121.121 119.914 0.042 0.000 2.287 131 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 131 V C 2.540 178.632 176.094 -0.003 0.000 1.053 131 V CA 2.235 64.532 62.300 -0.004 0.000 1.027 131 V CB -0.932 30.890 31.823 -0.003 0.000 0.646 131 V HN 0.756 nan 8.190 nan 0.000 0.447 132 N N 0.136 118.854 118.700 0.031 0.000 2.142 132 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 132 N C 1.911 177.492 175.510 0.119 0.000 1.023 132 N CA 1.391 54.468 53.050 0.046 0.000 0.852 132 N CB -0.091 38.421 38.487 0.041 0.000 0.998 132 N HN 0.430 nan 8.380 nan 0.000 0.424 133 L N 0.896 122.234 121.223 0.191 0.000 2.127 133 L HA -0.156 4.183 4.340 -0.001 0.000 0.211 133 L C 2.503 179.607 176.870 0.389 0.000 1.089 133 L CA 1.350 56.432 54.840 0.403 0.000 0.757 133 L CB -0.385 41.937 42.059 0.439 0.000 0.899 133 L HN 0.190 nan 8.230 nan 0.000 0.434 134 A N -0.588 122.269 122.820 0.061 0.000 2.119 134 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 134 A C 1.291 178.737 177.584 -0.231 0.000 1.153 134 A CA 0.679 52.498 52.037 -0.364 0.000 0.692 134 A CB -0.226 18.305 19.000 -0.781 0.000 0.799 134 A HN 0.270 nan 8.150 nan 0.000 0.458 135 K N 1.928 122.303 120.400 -0.042 0.000 2.278 135 K HA 0.234 4.553 4.320 -0.001 0.000 0.237 135 K C -0.651 175.991 176.600 0.069 0.000 1.229 135 K CA 0.259 56.544 56.287 -0.002 0.000 1.155 135 K CB -0.252 32.238 32.500 -0.017 0.000 1.590 135 K HN 0.494 nan 8.250 nan 0.000 0.290 136 S N -0.934 114.865 115.700 0.166 0.000 2.547 136 S HA 0.268 4.737 4.470 -0.001 0.000 0.270 136 S C 0.537 175.303 174.600 0.276 0.000 1.150 136 S CA -1.166 57.174 58.200 0.233 0.000 0.850 136 S CB 2.087 65.589 63.200 0.503 0.000 1.118 136 S HN 0.495 nan 8.310 nan 0.000 0.461 137 R N 0.042 120.681 120.500 0.232 0.000 2.091 137 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 137 R C 1.851 178.338 176.300 0.312 0.000 1.136 137 R CA 2.228 58.461 56.100 0.221 0.000 0.959 137 R CB -0.497 29.909 30.300 0.175 0.000 0.856 137 R HN 0.808 nan 8.270 nan 0.000 0.437 138 W N 0.680 122.119 121.300 0.232 0.000 2.302 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.320 138 W C 1.935 178.581 176.519 0.212 0.000 1.241 138 W CA 2.124 59.614 57.345 0.241 0.000 1.264 138 W CB -1.038 28.629 29.460 0.345 0.000 1.154 138 W HN 0.237 nan 8.180 nan 0.000 0.483 139 Y N 1.365 121.651 120.300 -0.024 0.000 2.200 139 Y HA -0.193 4.356 4.550 -0.001 0.000 0.290 139 Y C 2.166 177.979 175.900 -0.145 0.000 1.137 139 Y CA 2.680 60.605 58.100 -0.292 0.000 1.163 139 Y CB -0.906 37.479 38.460 -0.126 0.000 0.988 139 Y HN 0.015 nan 8.280 nan 0.000 0.518 140 N N -0.584 118.190 118.700 0.123 0.000 2.270 140 N HA -0.156 4.583 4.740 -0.001 0.000 0.181 140 N C 1.630 177.112 175.510 -0.047 0.000 1.016 140 N CA 1.208 54.284 53.050 0.043 0.000 0.870 140 N CB -0.035 38.525 38.487 0.122 0.000 0.979 140 N HN 0.361 nan 8.380 nan 0.000 0.431 141 Q N -0.429 119.360 119.800 -0.017 0.000 2.163 141 Q HA 0.050 4.390 4.340 -0.001 0.000 0.198 141 Q C 0.516 176.469 176.000 -0.078 0.000 0.954 141 Q CA 1.089 56.880 55.803 -0.020 0.000 0.851 141 Q CB -0.042 28.725 28.738 0.048 0.000 0.928 141 Q HN 0.424 nan 8.270 nan 0.000 0.459 142 T N -1.600 112.864 114.554 -0.149 0.000 3.466 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 142 T C -2.287 172.186 174.700 -0.377 0.000 1.640 142 T CA -1.579 60.410 62.100 -0.186 0.000 1.631 142 T CB 1.232 70.055 68.868 -0.075 0.000 0.928 142 T HN -0.092 nan 8.240 nan 0.000 0.688 143 P HA -0.065 nan 4.420 nan 0.000 0.217 143 P C 1.151 178.162 177.300 -0.483 0.000 1.150 143 P CA 0.998 63.673 63.100 -0.708 0.000 0.832 143 P CB 0.236 31.554 31.700 -0.637 0.000 0.787 144 N N -0.220 118.306 118.700 -0.291 0.000 2.106 144 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 144 N C 1.986 177.387 175.510 -0.182 0.000 1.029 144 N CA 0.844 53.773 53.050 -0.203 0.000 0.848 144 N CB -0.811 37.592 38.487 -0.141 0.000 1.007 144 N HN 0.117 nan 8.380 nan 0.000 0.423 145 R N 0.929 121.337 120.500 -0.153 0.000 2.073 145 R HA -0.004 4.335 4.340 -0.001 0.000 0.234 145 R C 1.892 178.134 176.300 -0.095 0.000 1.134 145 R CA 1.372 57.432 56.100 -0.067 0.000 0.952 145 R CB -0.286 30.032 30.300 0.029 0.000 0.850 145 R HN 0.182 nan 8.270 nan 0.000 0.433 146 A N 1.434 124.041 122.820 -0.355 0.000 1.908 146 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 146 A C 2.063 179.496 177.584 -0.253 0.000 1.181 146 A CA 1.604 53.227 52.037 -0.689 0.000 0.627 146 A CB -0.352 17.798 19.000 -1.416 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.445 147 K N -0.678 119.614 120.400 -0.180 0.000 2.063 147 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 147 K C 2.308 178.902 176.600 -0.010 0.000 1.048 147 K CA 1.508 57.785 56.287 -0.016 0.000 0.928 147 K CB -0.202 32.271 32.500 -0.045 0.000 0.713 147 K HN 0.409 nan 8.250 nan 0.000 0.442 148 R N 0.386 120.840 120.500 -0.077 0.000 2.096 148 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 148 R C 2.309 178.654 176.300 0.076 0.000 1.127 148 R CA 1.167 57.182 56.100 -0.142 0.000 0.968 148 R CB -0.298 29.732 30.300 -0.450 0.000 0.861 148 R HN 0.025 nan 8.270 nan 0.000 0.440 149 V N 1.208 121.237 119.914 0.192 0.000 2.323 149 V HA -0.200 3.919 4.120 -0.001 0.000 0.244 149 V C 2.251 178.501 176.094 0.258 0.000 1.041 149 V CA 1.565 64.024 62.300 0.266 0.000 1.025 149 V CB -0.347 31.759 31.823 0.473 0.000 0.656 149 V HN 0.240 nan 8.190 nan 0.000 0.451 150 I N 0.259 121.043 120.570 0.357 0.000 2.163 150 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 150 I C 2.564 178.828 176.117 0.245 0.000 1.085 150 I CA 1.964 63.498 61.300 0.389 0.000 1.347 150 I CB -0.711 37.472 38.000 0.305 0.000 1.044 150 I HN 0.310 nan 8.210 nan 0.000 0.408 151 T N -0.017 114.618 114.554 0.135 0.000 2.759 151 T HA -0.184 4.166 4.350 -0.001 0.000 0.269 151 T C 1.865 176.576 174.700 0.020 0.000 1.042 151 T CA 2.036 64.177 62.100 0.068 0.000 1.140 151 T CB -0.374 68.511 68.868 0.028 0.000 0.864 151 T HN 0.411 nan 8.240 nan 0.000 0.455 152 T N 1.273 115.825 114.554 -0.002 0.000 2.777 152 T HA 0.040 4.389 4.350 -0.001 0.000 0.266 152 T C 1.600 176.156 174.700 -0.240 0.000 1.040 152 T CA 0.926 62.928 62.100 -0.162 0.000 1.141 152 T CB -0.490 68.263 68.868 -0.192 0.000 0.868 152 T HN 0.402 nan 8.240 nan 0.000 0.444 153 F N 0.958 120.844 119.950 -0.106 0.000 2.186 153 F HA 0.032 4.559 4.527 -0.001 0.000 0.299 153 F C 2.787 178.444 175.800 -0.237 0.000 1.090 153 F CA 0.655 58.560 58.000 -0.158 0.000 1.307 153 F CB -0.057 38.966 39.000 0.039 0.000 1.019 153 F HN -0.046 nan 8.300 nan 0.000 0.489 154 R N 0.168 120.729 120.500 0.101 0.000 2.075 154 R HA -0.137 4.203 4.340 -0.001 0.000 0.232 154 R C 2.103 178.321 176.300 -0.136 0.000 1.126 154 R CA 1.960 58.100 56.100 0.066 0.000 0.963 154 R CB -0.316 30.050 30.300 0.110 0.000 0.858 154 R HN 0.342 nan 8.270 nan 0.000 0.435 155 T N -4.626 109.816 114.554 -0.186 0.000 3.015 155 T HA 0.184 4.533 4.350 -0.001 0.000 0.250 155 T C 1.238 175.744 174.700 -0.324 0.000 1.057 155 T CA 0.486 62.464 62.100 -0.203 0.000 1.066 155 T CB 0.668 69.468 68.868 -0.114 0.000 0.959 155 T HN 0.345 nan 8.240 nan 0.000 0.488 156 G N 2.099 110.640 108.800 -0.431 0.000 2.225 156 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.267 156 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.267 156 G C 0.220 174.874 174.900 -0.410 0.000 1.024 156 G CA 0.877 45.695 45.100 -0.469 0.000 0.784 156 G HN 1.266 nan 8.290 nan 0.000 0.507 157 T N -4.912 109.428 114.554 -0.356 0.000 2.888 157 T HA 0.585 4.934 4.350 -0.001 0.000 0.288 157 T C 0.398 174.920 174.700 -0.295 0.000 1.063 157 T CA -0.595 61.327 62.100 -0.296 0.000 1.010 157 T CB 1.298 70.102 68.868 -0.107 0.000 1.214 157 T HN 0.278 nan 8.240 nan 0.000 0.533 158 W N 0.259 121.559 121.300 -0.000 0.000 3.400 158 W HA 0.248 4.907 4.660 -0.001 0.000 0.347 158 W C 0.818 177.395 176.519 0.097 0.000 1.218 158 W CA -0.585 56.796 57.345 0.059 0.000 1.837 158 W CB 0.076 29.553 29.460 0.028 0.000 1.067 158 W HN 0.721 nan 8.180 nan 0.000 0.701 159 D N 0.772 121.299 120.400 0.212 0.000 2.182 159 D HA -0.191 4.448 4.640 -0.001 0.000 0.201 159 D C 2.206 178.567 176.300 0.102 0.000 0.986 159 D CA 1.533 55.614 54.000 0.134 0.000 0.847 159 D CB -0.443 40.394 40.800 0.062 0.000 0.942 159 D HN 0.193 nan 8.370 nan 0.000 0.467 160 A N -0.620 122.253 122.820 0.089 0.000 2.168 160 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 160 A C 1.245 178.704 177.584 -0.208 0.000 1.152 160 A CA 0.657 52.648 52.037 -0.078 0.000 0.716 160 A CB -0.509 18.399 19.000 -0.153 0.000 0.794 160 A HN 0.271 nan 8.150 nan 0.000 0.465 161 Y N -0.264 120.101 120.300 0.108 0.000 2.458 161 Y HA 0.241 4.790 4.550 -0.002 0.000 0.256 161 Y C 0.915 176.836 175.900 0.035 0.000 1.159 161 Y CA 0.072 58.219 58.100 0.078 0.000 1.261 161 Y CB 0.352 38.877 38.460 0.109 0.000 1.119 161 Y HN 0.134 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.485 120.400 0.142 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.082 0.000 0.838 162 K CB 0.000 32.553 32.500 0.088 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543