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 158l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNALAM 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 0.000 175.768 176.300 -0.886 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.882 0.000 0.988 1 M CB 0.000 31.662 32.600 -1.564 0.000 1.302 2 N N 1.132 119.386 118.700 -0.743 0.000 3.106 2 N HA 0.465 5.204 4.740 -0.001 0.000 0.253 2 N C -0.157 175.182 175.510 -0.284 0.000 1.506 2 N CA -0.570 52.259 53.050 -0.368 0.000 0.876 2 N CB 0.207 38.642 38.487 -0.085 0.000 1.452 2 N HN 0.626 nan 8.380 nan 0.000 0.542 3 I N -0.355 120.168 120.570 -0.078 0.000 2.264 3 I HA 0.012 4.182 4.170 -0.001 0.000 0.248 3 I C 1.153 177.130 176.117 -0.234 0.000 1.111 3 I CA 1.416 62.623 61.300 -0.155 0.000 1.382 3 I CB -0.545 37.330 38.000 -0.207 0.000 1.060 3 I HN 0.595 nan 8.210 nan 0.000 0.418 4 F N 1.062 120.928 119.950 -0.141 0.000 2.113 4 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 4 F C 2.502 178.340 175.800 0.063 0.000 1.103 4 F CA 1.838 59.798 58.000 -0.066 0.000 1.248 4 F CB -0.701 38.232 39.000 -0.112 0.000 0.999 4 F HN 0.130 nan 8.300 nan 0.000 0.475 5 E N -0.191 120.078 120.200 0.115 0.000 2.077 5 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 5 E C 2.222 178.767 176.600 -0.091 0.000 0.989 5 E CA 1.341 57.734 56.400 -0.011 0.000 0.800 5 E CB -0.346 29.265 29.700 -0.148 0.000 0.746 5 E HN 0.434 nan 8.360 nan 0.000 0.452 6 M N 0.821 120.286 119.600 -0.226 0.000 2.067 6 M HA -0.175 4.304 4.480 -0.001 0.000 0.260 6 M C 2.168 178.398 176.300 -0.117 0.000 1.069 6 M CA 1.501 56.602 55.300 -0.332 0.000 1.117 6 M CB -0.007 32.346 32.600 -0.413 0.000 1.334 6 M HN 0.114 nan 8.290 nan 0.000 0.407 7 L N -0.275 120.903 121.223 -0.075 0.000 2.201 7 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 7 L C 2.564 179.400 176.870 -0.056 0.000 1.105 7 L CA 0.942 55.737 54.840 -0.075 0.000 0.775 7 L CB -0.512 41.431 42.059 -0.193 0.000 0.913 7 L HN 0.344 nan 8.230 nan 0.000 0.440 8 R N 0.698 121.204 120.500 0.010 0.000 2.115 8 R HA -0.118 4.221 4.340 -0.001 0.000 0.230 8 R C 2.020 178.300 176.300 -0.034 0.000 1.111 8 R CA 1.417 57.467 56.100 -0.084 0.000 0.976 8 R CB -0.321 29.978 30.300 -0.003 0.000 0.870 8 R HN 0.273 nan 8.270 nan 0.000 0.445 9 I N 0.348 120.936 120.570 0.029 0.000 2.286 9 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 9 I C 1.332 177.502 176.117 0.088 0.000 1.104 9 I CA 1.351 62.698 61.300 0.078 0.000 1.397 9 I CB -0.209 37.898 38.000 0.179 0.000 1.072 9 I HN 0.180 nan 8.210 nan 0.000 0.417 10 D N 0.271 120.742 120.400 0.120 0.000 2.234 10 D HA -0.104 4.536 4.640 -0.001 0.000 0.205 10 D C 2.035 178.384 176.300 0.082 0.000 0.962 10 D CA 0.959 55.033 54.000 0.123 0.000 0.855 10 D CB 0.057 40.965 40.800 0.180 0.000 0.951 10 D HN 0.332 nan 8.370 nan 0.000 0.500 11 E N -0.063 120.163 120.200 0.044 0.000 2.340 11 E HA 0.218 4.567 4.350 -0.001 0.000 0.198 11 E C 1.382 177.990 176.600 0.013 0.000 0.961 11 E CA 0.488 56.925 56.400 0.063 0.000 0.905 11 E CB 0.785 30.520 29.700 0.058 0.000 0.884 11 E HN 0.168 nan 8.360 nan 0.000 0.491 12 G N 1.663 110.439 108.800 -0.041 0.000 2.698 12 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.233 12 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.233 12 G C -0.856 173.989 174.900 -0.091 0.000 1.352 12 G CA -0.073 44.985 45.100 -0.070 0.000 0.879 12 G HN 0.209 nan 8.290 nan 0.000 0.567 13 L N -0.240 120.928 121.223 -0.093 0.000 2.470 13 L HA 0.884 5.223 4.340 -0.001 0.000 0.268 13 L C -0.191 176.635 176.870 -0.073 0.000 0.964 13 L CA -0.644 54.154 54.840 -0.069 0.000 0.839 13 L CB 1.768 43.790 42.059 -0.062 0.000 1.276 13 L HN 0.841 nan 8.230 nan 0.000 0.403 14 R N 5.598 126.081 120.500 -0.028 0.000 2.574 14 R HA 0.492 4.831 4.340 -0.001 0.000 0.288 14 R C -0.264 176.097 176.300 0.101 0.000 1.004 14 R CA -0.743 55.346 56.100 -0.018 0.000 0.895 14 R CB 1.923 32.116 30.300 -0.179 0.000 1.191 14 R HN 0.709 nan 8.270 nan 0.000 0.444 15 L N 1.248 122.513 121.223 0.070 0.000 2.607 15 L HA 0.212 4.551 4.340 -0.001 0.000 0.228 15 L C 0.214 177.138 176.870 0.089 0.000 1.123 15 L CA 0.184 55.069 54.840 0.074 0.000 0.890 15 L CB -0.096 41.987 42.059 0.040 0.000 1.103 15 L HN 0.341 nan 8.230 nan 0.000 0.468 16 K N 0.979 121.454 120.400 0.125 0.000 2.371 16 K HA 0.414 4.733 4.320 -0.001 0.000 0.251 16 K C -0.434 176.294 176.600 0.213 0.000 0.934 16 K CA -0.580 55.783 56.287 0.126 0.000 0.798 16 K CB 1.344 33.899 32.500 0.091 0.000 1.204 16 K HN -0.089 nan 8.250 nan 0.000 0.427 17 I N 5.634 126.295 120.570 0.151 0.000 2.906 17 I HA -0.086 4.083 4.170 -0.001 0.000 0.302 17 I C -0.075 176.200 176.117 0.263 0.000 1.220 17 I CA 0.788 62.176 61.300 0.147 0.000 1.441 17 I CB -0.307 37.718 38.000 0.042 0.000 1.336 17 I HN 0.662 nan 8.210 nan 0.000 0.565 18 Y N 4.937 125.340 120.300 0.172 0.000 2.705 18 Y HA 0.673 5.222 4.550 -0.001 0.000 0.332 18 Y C -1.145 174.854 175.900 0.165 0.000 1.157 18 Y CA -1.586 56.606 58.100 0.152 0.000 1.091 18 Y CB 0.981 39.493 38.460 0.088 0.000 1.301 18 Y HN 0.243 nan 8.280 nan 0.000 0.488 19 K N 1.935 122.456 120.400 0.203 0.000 2.182 19 K HA 0.237 4.557 4.320 -0.001 0.000 0.262 19 K C -1.025 175.637 176.600 0.104 0.000 0.957 19 K CA -0.875 55.398 56.287 -0.023 0.000 0.842 19 K CB 1.449 33.885 32.500 -0.107 0.000 1.099 19 K HN 0.847 nan 8.250 nan 0.000 0.438 20 D N 0.440 120.826 120.400 -0.024 0.000 2.398 20 D HA -0.079 4.560 4.640 -0.001 0.000 0.264 20 D C 1.166 177.469 176.300 0.005 0.000 1.263 20 D CA -0.167 53.883 54.000 0.084 0.000 1.037 20 D CB 0.030 40.873 40.800 0.071 0.000 1.101 20 D HN 0.577 nan 8.370 nan 0.000 0.551 21 T N -3.039 111.530 114.554 0.025 0.000 2.929 21 T HA -0.146 4.203 4.350 -0.001 0.000 0.271 21 T C 0.999 175.639 174.700 -0.100 0.000 1.085 21 T CA 0.953 63.044 62.100 -0.015 0.000 1.125 21 T CB -0.245 68.635 68.868 0.020 0.000 0.874 21 T HN 0.422 nan 8.240 nan 0.000 0.494 22 E N 0.878 120.953 120.200 -0.210 0.000 2.474 22 E HA 0.266 4.615 4.350 -0.001 0.000 0.195 22 E C 1.534 177.729 176.600 -0.674 0.000 1.039 22 E CA 0.486 56.631 56.400 -0.425 0.000 0.881 22 E CB 0.134 29.497 29.700 -0.562 0.000 0.970 22 E HN 0.725 nan 8.360 nan 0.000 0.486 23 G N 1.385 109.896 108.800 -0.482 0.000 2.137 23 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.237 23 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.237 23 G C -0.335 174.258 174.900 -0.512 0.000 1.002 23 G CA 0.035 44.880 45.100 -0.426 0.000 0.702 23 G HN 0.128 nan 8.290 nan 0.000 0.515 24 Y N -0.788 119.395 120.300 -0.194 0.000 2.419 24 Y HA 0.648 5.198 4.550 -0.001 0.000 0.328 24 Y C 0.698 176.431 175.900 -0.278 0.000 1.162 24 Y CA -2.222 55.730 58.100 -0.246 0.000 1.174 24 Y CB 0.535 38.922 38.460 -0.123 0.000 1.228 24 Y HN 0.152 nan 8.280 nan 0.000 0.473 25 Y N 1.142 121.509 120.300 0.111 0.000 2.544 25 Y HA 0.292 4.841 4.550 -0.002 0.000 0.330 25 Y C 0.584 176.407 175.900 -0.128 0.000 1.136 25 Y CA 0.106 58.180 58.100 -0.043 0.000 1.417 25 Y CB 0.122 38.574 38.460 -0.012 0.000 1.229 25 Y HN 0.487 nan 8.280 nan 0.000 0.532 26 T N 4.423 118.881 114.554 -0.159 0.000 2.841 26 T HA 0.721 5.070 4.350 -0.001 0.000 0.296 26 T C -1.230 173.234 174.700 -0.395 0.000 1.166 26 T CA -0.721 61.179 62.100 -0.333 0.000 1.007 26 T CB 2.135 70.654 68.868 -0.580 0.000 1.253 26 T HN 0.501 nan 8.240 nan 0.000 0.511 27 I N -0.565 119.953 120.570 -0.086 0.000 3.093 27 I HA 0.573 4.742 4.170 -0.001 0.000 0.308 27 I C 0.579 176.867 176.117 0.285 0.000 1.303 27 I CA 0.332 61.728 61.300 0.159 0.000 0.975 27 I CB 1.668 39.748 38.000 0.133 0.000 1.286 27 I HN 0.926 nan 8.210 nan 0.000 0.459 28 G N 4.299 113.269 108.800 0.284 0.000 2.536 28 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.280 28 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.280 28 G C -0.126 174.876 174.900 0.170 0.000 1.152 28 G CA 0.343 45.553 45.100 0.183 0.000 0.970 28 G HN 0.734 nan 8.290 nan 0.000 0.549 29 I N 2.604 123.229 120.570 0.091 0.000 2.448 29 I HA 0.488 4.657 4.170 -0.001 0.000 0.284 29 I C 1.359 177.595 176.117 0.198 0.000 1.135 29 I CA 0.694 61.965 61.300 -0.048 0.000 1.207 29 I CB 0.309 37.959 38.000 -0.582 0.000 1.548 29 I HN 1.819 nan 8.210 nan 0.000 0.543 30 G N 2.670 111.653 108.800 0.306 0.000 2.198 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G C 0.127 175.188 174.900 0.269 0.000 1.025 30 G CA 0.023 45.344 45.100 0.369 0.000 0.769 30 G HN 0.742 nan 8.290 nan 0.000 0.507 31 H N -0.382 118.781 119.070 0.155 0.000 2.911 31 H HA 0.521 5.077 4.556 -0.001 0.000 0.273 31 H C 0.681 176.010 175.328 0.001 0.000 1.157 31 H CA -0.760 55.327 56.048 0.064 0.000 1.402 31 H CB 0.410 30.227 29.762 0.092 0.000 1.463 31 H HN 0.401 nan 8.280 nan 0.000 0.475 32 L N 5.603 126.587 121.223 -0.399 0.000 2.462 32 L HA 0.075 4.414 4.340 -0.001 0.000 0.272 32 L C -0.153 176.566 176.870 -0.250 0.000 1.166 32 L CA 0.434 55.122 54.840 -0.253 0.000 0.880 32 L CB 0.327 42.258 42.059 -0.215 0.000 1.142 32 L HN 0.854 nan 8.230 nan 0.000 0.473 33 L N 3.129 124.313 121.223 -0.064 0.000 2.221 33 L HA 0.261 4.600 4.340 -0.001 0.000 0.202 33 L C 0.765 177.621 176.870 -0.023 0.000 1.074 33 L CA 0.653 55.494 54.840 0.001 0.000 0.795 33 L CB -0.030 42.069 42.059 0.067 0.000 0.960 33 L HN 0.797 nan 8.230 nan 0.000 0.458 34 T N -1.620 112.926 114.554 -0.013 0.000 2.977 34 T HA 0.194 4.543 4.350 -0.001 0.000 0.345 34 T C -0.419 174.221 174.700 -0.100 0.000 1.562 34 T CA -0.640 61.435 62.100 -0.041 0.000 1.090 34 T CB 1.438 70.324 68.868 0.031 0.000 1.383 34 T HN -0.003 nan 8.240 nan 0.000 0.484 35 K N 1.221 121.464 120.400 -0.262 0.000 2.404 35 K HA 0.184 4.503 4.320 -0.001 0.000 0.194 35 K C 0.964 177.489 176.600 -0.124 0.000 1.023 35 K CA -0.063 55.898 56.287 -0.544 0.000 1.094 35 K CB 0.387 32.408 32.500 -0.799 0.000 0.841 35 K HN 0.522 nan 8.250 nan 0.000 0.523 36 S N 1.934 117.631 115.700 -0.005 0.000 2.564 36 S HA 0.133 4.603 4.470 -0.001 0.000 0.278 36 S C -1.779 172.940 174.600 0.197 0.000 1.333 36 S CA -1.280 56.966 58.200 0.076 0.000 1.048 36 S CB 0.854 64.085 63.200 0.052 0.000 0.900 36 S HN -0.092 nan 8.310 nan 0.000 0.505 37 P HA 0.087 nan 4.420 nan 0.000 0.237 37 P C 0.164 177.656 177.300 0.320 0.000 1.178 37 P CA 0.278 63.501 63.100 0.205 0.000 0.766 37 P CB -0.065 31.705 31.700 0.116 0.000 0.876 38 S N 0.419 116.263 115.700 0.240 0.000 2.439 38 S HA 0.193 4.662 4.470 -0.001 0.000 0.282 38 S C 1.021 175.624 174.600 0.006 0.000 1.170 38 S CA -0.682 57.599 58.200 0.134 0.000 1.054 38 S CB 0.053 63.289 63.200 0.060 0.000 0.956 38 S HN -0.135 nan 8.310 nan 0.000 0.490 39 L N 6.054 127.206 121.223 -0.117 0.000 2.201 39 L HA 0.042 4.381 4.340 -0.001 0.000 0.212 39 L C 1.733 178.440 176.870 -0.273 0.000 1.105 39 L CA 1.729 56.299 54.840 -0.451 0.000 0.775 39 L CB -0.516 41.364 42.059 -0.299 0.000 0.913 39 L HN 0.654 nan 8.230 nan 0.000 0.440 40 N N -0.068 118.554 118.700 -0.129 0.000 2.250 40 N HA -0.034 4.705 4.740 -0.001 0.000 0.181 40 N C 1.851 177.313 175.510 -0.080 0.000 1.017 40 N CA 1.222 54.218 53.050 -0.089 0.000 0.866 40 N CB -0.246 38.213 38.487 -0.046 0.000 0.985 40 N HN 0.471 nan 8.380 nan 0.000 0.429 41 A N 1.368 124.149 122.820 -0.064 0.000 1.940 41 A HA -0.015 4.304 4.320 -0.001 0.000 0.219 41 A C 2.394 179.941 177.584 -0.062 0.000 1.176 41 A CA 1.880 53.894 52.037 -0.039 0.000 0.631 41 A CB -0.698 18.299 19.000 -0.005 0.000 0.814 41 A HN 0.310 nan 8.150 nan 0.000 0.446 42 A N -0.243 122.496 122.820 -0.134 0.000 1.902 42 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 42 A C 2.115 179.630 177.584 -0.115 0.000 1.181 42 A CA 1.839 53.782 52.037 -0.157 0.000 0.623 42 A CB -0.419 18.309 19.000 -0.454 0.000 0.818 42 A HN 0.537 nan 8.150 nan 0.000 0.443 43 K N -0.430 119.889 120.400 -0.134 0.000 2.148 43 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 43 K C 2.412 178.983 176.600 -0.047 0.000 1.050 43 K CA 1.262 57.499 56.287 -0.084 0.000 0.942 43 K CB -0.162 32.289 32.500 -0.081 0.000 0.724 43 K HN 0.466 nan 8.250 nan 0.000 0.446 44 S N 0.946 116.619 115.700 -0.045 0.000 2.368 44 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 44 S C 1.775 176.367 174.600 -0.014 0.000 1.029 44 S CA 1.084 59.269 58.200 -0.026 0.000 0.988 44 S CB -0.039 63.148 63.200 -0.022 0.000 0.838 44 S HN 0.187 nan 8.310 nan 0.000 0.462 45 E N 0.847 121.040 120.200 -0.011 0.000 2.106 45 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 45 E C 2.053 178.665 176.600 0.020 0.000 0.984 45 E CA 0.678 57.083 56.400 0.009 0.000 0.806 45 E CB -0.527 29.182 29.700 0.016 0.000 0.750 45 E HN 0.478 nan 8.360 nan 0.000 0.458 46 L N 1.973 123.201 121.223 0.010 0.000 2.017 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 46 L C 1.509 178.380 176.870 0.002 0.000 1.073 46 L CA 1.947 56.795 54.840 0.013 0.000 0.745 46 L CB -0.523 41.538 42.059 0.003 0.000 0.894 46 L HN -0.103 nan 8.230 nan 0.000 0.432 47 D N -0.291 120.106 120.400 -0.005 0.000 2.123 47 D HA -0.243 4.396 4.640 -0.001 0.000 0.196 47 D C 2.142 178.440 176.300 -0.003 0.000 0.992 47 D CA 1.620 55.617 54.000 -0.006 0.000 0.833 47 D CB -0.122 40.672 40.800 -0.009 0.000 0.954 47 D HN 0.466 nan 8.370 nan 0.000 0.455 48 K N 0.591 120.991 120.400 0.000 0.000 2.097 48 K HA -0.031 4.289 4.320 -0.001 0.000 0.205 48 K C 1.919 178.522 176.600 0.005 0.000 1.050 48 K CA 1.292 57.581 56.287 0.003 0.000 0.938 48 K CB -0.024 32.479 32.500 0.006 0.000 0.718 48 K HN 0.028 nan 8.250 nan 0.000 0.442 49 A N 0.853 123.677 122.820 0.007 0.000 1.968 49 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 49 A C 1.926 179.495 177.584 -0.026 0.000 1.169 49 A CA 0.948 52.982 52.037 -0.006 0.000 0.638 49 A CB -0.219 18.777 19.000 -0.007 0.000 0.812 49 A HN 0.311 nan 8.150 nan 0.000 0.446 50 I N -1.625 118.933 120.570 -0.022 0.000 2.867 50 I HA 0.137 4.307 4.170 -0.001 0.000 0.265 50 I C 1.826 177.937 176.117 -0.010 0.000 1.162 50 I CA 1.281 62.569 61.300 -0.020 0.000 1.471 50 I CB -1.170 36.821 38.000 -0.016 0.000 1.123 50 I HN 0.517 nan 8.210 nan 0.000 0.440 51 G N 2.420 111.216 108.800 -0.007 0.000 2.130 51 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 51 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 51 G C 0.386 175.284 174.900 -0.003 0.000 0.999 51 G CA 0.368 45.465 45.100 -0.004 0.000 0.686 51 G HN 0.565 nan 8.290 nan 0.000 0.515 52 R N -1.996 118.502 120.500 -0.004 0.000 2.766 52 R HA 0.550 4.889 4.340 -0.001 0.000 0.270 52 R C -1.099 175.198 176.300 -0.004 0.000 1.035 52 R CA -1.055 55.043 56.100 -0.003 0.000 0.911 52 R CB 0.230 30.528 30.300 -0.002 0.000 1.243 52 R HN -0.010 nan 8.270 nan 0.000 0.460 53 N N 0.703 119.400 118.700 -0.004 0.000 2.399 53 N HA 0.049 4.788 4.740 -0.001 0.000 0.259 53 N C 0.515 176.023 175.510 -0.004 0.000 1.160 53 N CA 0.386 53.433 53.050 -0.005 0.000 0.946 53 N CB 1.382 39.866 38.487 -0.005 0.000 1.156 53 N HN 0.691 nan 8.380 nan 0.000 0.489 54 T N -0.296 114.255 114.554 -0.005 0.000 3.039 54 T HA 0.072 4.421 4.350 -0.001 0.000 0.250 54 T C 0.883 175.582 174.700 -0.003 0.000 1.052 54 T CA 0.049 62.147 62.100 -0.002 0.000 1.125 54 T CB -0.035 68.833 68.868 -0.001 0.000 0.908 54 T HN 0.475 nan 8.240 nan 0.000 0.473 55 N N 0.770 119.466 118.700 -0.008 0.000 2.776 55 N HA -0.152 4.587 4.740 -0.001 0.000 0.250 55 N C 0.959 176.464 175.510 -0.008 0.000 1.112 55 N CA 1.520 54.565 53.050 -0.009 0.000 0.733 55 N CB -1.546 36.938 38.487 -0.005 0.000 1.097 55 N HN 1.173 nan 8.380 nan 0.000 0.558 56 G N -3.086 105.709 108.800 -0.009 0.000 2.179 56 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 56 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 56 G C -0.077 174.835 174.900 0.020 0.000 0.977 56 G CA 0.406 45.504 45.100 -0.003 0.000 0.641 56 G HN 0.825 nan 8.290 nan 0.000 0.533 57 V N 2.064 121.989 119.914 0.019 0.000 2.604 57 V HA 0.803 4.922 4.120 -0.001 0.000 0.305 57 V C 0.524 176.633 176.094 0.024 0.000 1.043 57 V CA -0.371 61.946 62.300 0.028 0.000 0.888 57 V CB 1.833 33.670 31.823 0.023 0.000 0.995 57 V HN 0.718 nan 8.190 nan 0.000 0.429 58 I N 0.915 121.504 120.570 0.031 0.000 3.206 58 I HA 0.886 5.055 4.170 -0.001 0.000 0.313 58 I C 0.205 176.337 176.117 0.024 0.000 1.103 58 I CA -0.625 60.690 61.300 0.024 0.000 0.985 58 I CB 2.505 40.520 38.000 0.025 0.000 1.240 58 I HN 0.651 nan 8.210 nan 0.000 0.464 59 T N -1.247 113.319 114.554 0.019 0.000 2.897 59 T HA 0.316 4.665 4.350 -0.001 0.000 0.278 59 T C 0.787 175.500 174.700 0.022 0.000 0.981 59 T CA -0.434 61.676 62.100 0.018 0.000 0.973 59 T CB 1.748 70.624 68.868 0.013 0.000 1.092 59 T HN 0.904 nan 8.240 nan 0.000 0.543 60 K N 0.026 120.437 120.400 0.019 0.000 2.057 60 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 60 K C 1.558 178.175 176.600 0.029 0.000 1.049 60 K CA 1.839 58.139 56.287 0.022 0.000 0.931 60 K CB -0.439 32.069 32.500 0.014 0.000 0.714 60 K HN 0.607 nan 8.250 nan 0.000 0.440 61 D N 0.763 121.176 120.400 0.022 0.000 2.123 61 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 61 D C 1.688 178.007 176.300 0.031 0.000 0.992 61 D CA 1.283 55.297 54.000 0.024 0.000 0.833 61 D CB 0.007 40.815 40.800 0.014 0.000 0.954 61 D HN 0.348 nan 8.370 nan 0.000 0.455 62 E N 0.108 120.322 120.200 0.025 0.000 2.077 62 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 62 E C 2.084 178.704 176.600 0.033 0.000 0.989 62 E CA 0.979 57.391 56.400 0.020 0.000 0.800 62 E CB -0.080 29.626 29.700 0.011 0.000 0.746 62 E HN 0.226 nan 8.360 nan 0.000 0.452 63 A N 1.445 124.292 122.820 0.046 0.000 1.883 63 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 63 A C 1.916 179.574 177.584 0.124 0.000 1.186 63 A CA 1.680 53.758 52.037 0.067 0.000 0.624 63 A CB -0.453 18.579 19.000 0.055 0.000 0.822 63 A HN 0.180 nan 8.150 nan 0.000 0.444 64 E N -0.734 119.543 120.200 0.128 0.000 2.204 64 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 64 E C 2.041 178.763 176.600 0.204 0.000 0.989 64 E CA 1.172 57.698 56.400 0.211 0.000 0.824 64 E CB -0.075 29.708 29.700 0.137 0.000 0.756 64 E HN 0.683 nan 8.360 nan 0.000 0.477 65 K N 1.104 121.574 120.400 0.117 0.000 2.025 65 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 65 K C 2.070 178.735 176.600 0.109 0.000 1.049 65 K CA 0.797 57.137 56.287 0.089 0.000 0.933 65 K CB 0.006 32.532 32.500 0.042 0.000 0.714 65 K HN 0.059 nan 8.250 nan 0.000 0.438 66 L N 0.318 121.590 121.223 0.081 0.000 2.079 66 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 66 L C 2.448 179.480 176.870 0.270 0.000 1.081 66 L CA 0.953 55.816 54.840 0.038 0.000 0.752 66 L CB -0.524 41.444 42.059 -0.151 0.000 0.896 66 L HN 0.232 nan 8.230 nan 0.000 0.433 67 F N 1.504 121.554 119.950 0.167 0.000 2.102 67 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 67 F C 2.478 178.471 175.800 0.321 0.000 1.105 67 F CA 1.431 59.602 58.000 0.285 0.000 1.239 67 F CB -0.609 38.549 39.000 0.264 0.000 0.991 67 F HN 0.108 nan 8.300 nan 0.000 0.474 68 N N 0.534 119.408 118.700 0.291 0.000 2.104 68 N HA -0.208 4.532 4.740 -0.001 0.000 0.190 68 N C 1.854 177.456 175.510 0.154 0.000 1.024 68 N CA 1.600 54.768 53.050 0.197 0.000 0.853 68 N CB -0.532 38.023 38.487 0.113 0.000 1.008 68 N HN 0.513 nan 8.380 nan 0.000 0.424 69 Q N 0.271 120.160 119.800 0.149 0.000 2.084 69 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 69 Q C 1.152 177.231 176.000 0.132 0.000 0.978 69 Q CA 1.150 57.022 55.803 0.116 0.000 0.844 69 Q CB 0.008 28.803 28.738 0.095 0.000 0.898 69 Q HN 0.335 nan 8.270 nan 0.000 0.426 70 D N -0.238 120.291 120.400 0.214 0.000 2.144 70 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 70 D C 1.938 178.374 176.300 0.227 0.000 0.978 70 D CA 0.836 54.972 54.000 0.227 0.000 0.833 70 D CB -0.026 40.986 40.800 0.352 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.470 71 V N 0.984 120.993 119.914 0.158 0.000 2.358 71 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 71 V C 2.100 178.176 176.094 -0.030 0.000 1.047 71 V CA 1.689 63.959 62.300 -0.050 0.000 1.035 71 V CB -0.405 31.043 31.823 -0.625 0.000 0.658 71 V HN 0.079 nan 8.190 nan 0.000 0.452 72 D N 0.445 120.855 120.400 0.015 0.000 2.117 72 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 72 D C 2.126 178.431 176.300 0.008 0.000 0.987 72 D CA 1.519 55.531 54.000 0.019 0.000 0.829 72 D CB -0.138 40.689 40.800 0.046 0.000 0.961 72 D HN 0.356 nan 8.370 nan 0.000 0.460 73 A N 0.399 123.234 122.820 0.025 0.000 1.933 73 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 73 A C 2.353 179.931 177.584 -0.010 0.000 1.175 73 A CA 2.188 54.229 52.037 0.007 0.000 0.628 73 A CB -1.026 17.981 19.000 0.012 0.000 0.814 73 A HN 0.328 nan 8.150 nan 0.000 0.444 74 A N -0.504 122.322 122.820 0.010 0.000 1.858 74 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 74 A C 2.238 179.797 177.584 -0.041 0.000 1.190 74 A CA 1.823 53.866 52.037 0.009 0.000 0.617 74 A CB -1.075 17.982 19.000 0.096 0.000 0.827 74 A HN 0.405 nan 8.150 nan 0.000 0.443 75 V N -0.057 119.822 119.914 -0.058 0.000 2.287 75 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 75 V C 2.676 178.675 176.094 -0.157 0.000 1.053 75 V CA 2.434 64.656 62.300 -0.131 0.000 1.027 75 V CB -0.809 30.956 31.823 -0.097 0.000 0.646 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 R N -0.216 120.229 120.500 -0.092 0.000 2.092 76 R HA -0.083 4.256 4.340 -0.001 0.000 0.231 76 R C 2.447 178.698 176.300 -0.082 0.000 1.119 76 R CA 1.272 57.323 56.100 -0.081 0.000 0.970 76 R CB -0.736 29.538 30.300 -0.044 0.000 0.864 76 R HN 0.616 nan 8.270 nan 0.000 0.440 77 G N 1.080 109.837 108.800 -0.070 0.000 2.421 77 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 77 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 77 G C 1.416 176.269 174.900 -0.079 0.000 1.171 77 G CA 0.608 45.671 45.100 -0.061 0.000 0.775 77 G HN 0.169 nan 8.290 nan 0.000 0.543 78 I N 0.575 121.075 120.570 -0.118 0.000 2.163 78 I HA -0.179 3.990 4.170 -0.001 0.000 0.243 78 I C 2.628 178.650 176.117 -0.158 0.000 1.085 78 I CA 0.909 62.121 61.300 -0.146 0.000 1.347 78 I CB -0.195 37.651 38.000 -0.257 0.000 1.044 78 I HN 0.130 nan 8.210 nan 0.000 0.408 79 L N -0.206 120.894 121.223 -0.205 0.000 2.275 79 L HA -0.146 4.194 4.340 -0.001 0.000 0.215 79 L C 2.452 179.275 176.870 -0.079 0.000 1.119 79 L CA 1.048 55.795 54.840 -0.154 0.000 0.790 79 L CB -0.555 41.409 42.059 -0.159 0.000 0.919 79 L HN 0.180 nan 8.230 nan 0.000 0.443 80 R N -0.456 120.004 120.500 -0.068 0.000 2.254 80 R HA 0.059 4.398 4.340 -0.001 0.000 0.195 80 R C 0.723 177.005 176.300 -0.030 0.000 0.957 80 R CA -0.129 55.947 56.100 -0.041 0.000 1.024 80 R CB 0.071 30.349 30.300 -0.037 0.000 0.952 80 R HN 0.241 nan 8.270 nan 0.000 0.484 81 N N 0.837 119.517 118.700 -0.033 0.000 2.422 81 N HA 0.051 4.790 4.740 -0.001 0.000 0.264 81 N C 0.500 176.006 175.510 -0.007 0.000 1.063 81 N CA 0.147 53.186 53.050 -0.018 0.000 0.959 81 N CB 1.712 40.188 38.487 -0.018 0.000 1.087 81 N HN 0.029 nan 8.380 nan 0.000 0.483 82 A N 4.628 127.447 122.820 -0.002 0.000 1.978 82 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 82 A C 1.878 179.469 177.584 0.011 0.000 1.170 82 A CA 1.491 53.531 52.037 0.004 0.000 0.636 82 A CB -0.050 18.952 19.000 0.003 0.000 0.810 82 A HN 0.749 nan 8.150 nan 0.000 0.448 83 K N -0.481 119.926 120.400 0.012 0.000 2.137 83 K HA 0.222 4.541 4.320 -0.001 0.000 0.202 83 K C 1.646 178.263 176.600 0.028 0.000 1.052 83 K CA 0.783 57.081 56.287 0.019 0.000 0.961 83 K CB -0.174 32.338 32.500 0.020 0.000 0.741 83 K HN 0.469 nan 8.250 nan 0.000 0.452 84 L N 0.504 121.743 121.223 0.027 0.000 2.162 84 L HA 0.054 4.393 4.340 -0.001 0.000 0.205 84 L C 2.384 179.299 176.870 0.075 0.000 1.086 84 L CA 0.693 55.560 54.840 0.046 0.000 0.778 84 L CB -0.334 41.741 42.059 0.027 0.000 0.928 84 L HN 0.076 nan 8.230 nan 0.000 0.446 85 K N 0.949 121.375 120.400 0.044 0.000 2.059 85 K HA -0.188 4.132 4.320 -0.001 0.000 0.212 85 K C -0.576 176.094 176.600 0.116 0.000 1.050 85 K CA 1.932 58.255 56.287 0.060 0.000 0.927 85 K CB -0.815 31.697 32.500 0.019 0.000 0.714 85 K HN 0.169 nan 8.250 nan 0.000 0.447 86 P HA -0.105 nan 4.420 nan 0.000 0.218 86 P C 1.416 178.771 177.300 0.091 0.000 1.149 86 P CA 0.908 64.054 63.100 0.075 0.000 0.817 86 P CB 0.021 31.748 31.700 0.045 0.000 0.785 87 V N -0.853 119.120 119.914 0.099 0.000 2.261 87 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 87 V C 2.456 178.634 176.094 0.141 0.000 1.047 87 V CA 1.814 64.174 62.300 0.100 0.000 1.015 87 V CB -1.565 30.308 31.823 0.082 0.000 0.642 87 V HN -0.009 nan 8.190 nan 0.000 0.446 88 Y N 1.492 121.823 120.300 0.051 0.000 2.114 88 Y HA -0.296 4.252 4.550 -0.003 0.000 0.282 88 Y C 2.369 178.300 175.900 0.051 0.000 1.165 88 Y CA 2.201 60.334 58.100 0.056 0.000 1.148 88 Y CB -0.357 38.126 38.460 0.039 0.000 0.972 88 Y HN 0.313 nan 8.280 nan 0.000 0.504 89 D N -0.860 119.677 120.400 0.229 0.000 2.218 89 D HA -0.152 4.488 4.640 -0.001 0.000 0.204 89 D C 2.331 178.659 176.300 0.046 0.000 0.976 89 D CA 1.534 55.615 54.000 0.136 0.000 0.853 89 D CB -0.367 40.510 40.800 0.129 0.000 0.939 89 D HN 0.502 nan 8.370 nan 0.000 0.481 90 S N -0.814 114.914 115.700 0.048 0.000 2.527 90 S HA 0.056 4.525 4.470 -0.001 0.000 0.222 90 S C 0.967 175.596 174.600 0.049 0.000 0.985 90 S CA -0.177 58.050 58.200 0.044 0.000 0.921 90 S CB -0.023 63.208 63.200 0.050 0.000 0.772 90 S HN 0.068 nan 8.310 nan 0.000 0.529 91 L N 2.796 124.020 121.223 0.001 0.000 2.416 91 L HA 0.410 4.749 4.340 -0.001 0.000 0.262 91 L C 0.537 177.362 176.870 -0.074 0.000 1.093 91 L CA -1.020 53.822 54.840 0.004 0.000 0.801 91 L CB 0.543 42.574 42.059 -0.047 0.000 1.191 91 L HN 0.346 nan 8.230 nan 0.000 0.459 92 D N 0.811 121.171 120.400 -0.067 0.000 2.398 92 D HA 0.088 4.727 4.640 -0.001 0.000 0.247 92 D C 0.776 176.978 176.300 -0.164 0.000 1.227 92 D CA -0.103 53.836 54.000 -0.103 0.000 0.980 92 D CB 1.347 42.081 40.800 -0.110 0.000 1.106 92 D HN 0.571 nan 8.370 nan 0.000 0.493 93 A N 0.694 123.434 122.820 -0.132 0.000 1.908 93 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 93 A C 2.399 179.874 177.584 -0.181 0.000 1.181 93 A CA 1.733 53.697 52.037 -0.120 0.000 0.627 93 A CB -0.964 18.016 19.000 -0.033 0.000 0.818 93 A HN 0.445 nan 8.150 nan 0.000 0.445 94 V N -0.054 119.684 119.914 -0.294 0.000 2.261 94 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 94 V C 2.618 178.375 176.094 -0.561 0.000 1.047 94 V CA 2.270 64.215 62.300 -0.591 0.000 1.015 94 V CB -0.830 30.523 31.823 -0.783 0.000 0.642 94 V HN 0.532 nan 8.190 nan 0.000 0.446 95 R N -0.280 119.965 120.500 -0.424 0.000 2.120 95 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 95 R C 2.492 178.659 176.300 -0.223 0.000 1.123 95 R CA 1.165 57.065 56.100 -0.333 0.000 0.975 95 R CB -0.326 29.863 30.300 -0.184 0.000 0.866 95 R HN 0.506 nan 8.270 nan 0.000 0.446 96 R N 0.374 120.733 120.500 -0.235 0.000 2.096 96 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 96 R C 2.325 178.576 176.300 -0.083 0.000 1.127 96 R CA 1.299 57.249 56.100 -0.251 0.000 0.968 96 R CB -0.360 29.616 30.300 -0.540 0.000 0.861 96 R HN 0.190 nan 8.270 nan 0.000 0.440 97 A N 1.420 124.161 122.820 -0.131 0.000 1.940 97 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 97 A C 2.385 179.878 177.584 -0.152 0.000 1.176 97 A CA 1.714 53.711 52.037 -0.067 0.000 0.631 97 A CB -0.599 18.438 19.000 0.062 0.000 0.814 97 A HN 0.399 nan 8.150 nan 0.000 0.446 98 A N -0.675 121.926 122.820 -0.364 0.000 1.933 98 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 98 A C 2.125 179.533 177.584 -0.293 0.000 1.175 98 A CA 1.681 53.371 52.037 -0.578 0.000 0.628 98 A CB -0.529 17.566 19.000 -1.509 0.000 0.814 98 A HN 0.659 nan 8.150 nan 0.000 0.444 99 L N -0.117 121.087 121.223 -0.031 0.000 2.109 99 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 99 L C 2.181 179.125 176.870 0.122 0.000 1.086 99 L CA 1.522 56.497 54.840 0.224 0.000 0.760 99 L CB -0.344 41.911 42.059 0.326 0.000 0.910 99 L HN 0.428 nan 8.230 nan 0.000 0.437 100 I N -0.248 120.385 120.570 0.106 0.000 2.226 100 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 100 I C 2.359 178.520 176.117 0.075 0.000 1.100 100 I CA 1.385 62.736 61.300 0.085 0.000 1.374 100 I CB -0.661 37.375 38.000 0.060 0.000 1.057 100 I HN 0.436 nan 8.210 nan 0.000 0.413 101 N N 1.434 120.153 118.700 0.031 0.000 2.104 101 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 101 N C 1.953 177.541 175.510 0.130 0.000 1.024 101 N CA 1.752 54.841 53.050 0.065 0.000 0.853 101 N CB -0.092 38.418 38.487 0.038 0.000 1.008 101 N HN 0.295 nan 8.380 nan 0.000 0.424 102 M N -0.108 119.522 119.600 0.049 0.000 2.117 102 M HA -0.127 4.352 4.480 -0.001 0.000 0.262 102 M C 2.187 178.459 176.300 -0.048 0.000 1.065 102 M CA 1.069 56.324 55.300 -0.076 0.000 1.114 102 M CB -0.104 32.336 32.600 -0.267 0.000 1.361 102 M HN -0.050 nan 8.290 nan 0.000 0.408 103 V N -0.259 119.662 119.914 0.012 0.000 2.427 103 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 103 V C 2.073 178.210 176.094 0.072 0.000 1.051 103 V CA 1.686 63.995 62.300 0.015 0.000 1.048 103 V CB -0.753 31.080 31.823 0.017 0.000 0.666 103 V HN 0.368 nan 8.190 nan 0.000 0.456 104 F N 0.745 120.690 119.950 -0.008 0.000 2.095 104 F HA -0.279 4.247 4.527 -0.002 0.000 0.298 104 F C 2.608 178.433 175.800 0.042 0.000 1.104 104 F CA 2.494 60.510 58.000 0.027 0.000 1.232 104 F CB -0.176 38.857 39.000 0.056 0.000 0.987 104 F HN 0.135 nan 8.300 nan 0.000 0.475 105 Q N -0.214 119.771 119.800 0.309 0.000 2.016 105 Q HA -0.180 4.159 4.340 -0.001 0.000 0.200 105 Q C 1.899 177.947 176.000 0.080 0.000 0.978 105 Q CA 2.013 57.950 55.803 0.223 0.000 0.833 105 Q CB -0.078 28.826 28.738 0.276 0.000 0.895 105 Q HN 0.486 nan 8.270 nan 0.000 0.427 106 M N -0.759 118.848 119.600 0.012 0.000 2.367 106 M HA 0.285 4.764 4.480 -0.001 0.000 0.256 106 M C 0.487 176.774 176.300 -0.022 0.000 1.091 106 M CA 0.458 55.754 55.300 -0.008 0.000 1.049 106 M CB 1.528 34.085 32.600 -0.071 0.000 1.406 106 M HN 0.297 nan 8.290 nan 0.000 0.498 107 G N 2.312 111.087 108.800 -0.042 0.000 2.705 107 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 107 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 107 G C 0.239 175.119 174.900 -0.035 0.000 1.285 107 G CA 0.000 45.073 45.100 -0.045 0.000 0.800 107 G HN 0.618 nan 8.290 nan 0.000 0.611 108 E N -0.375 119.806 120.200 -0.032 0.000 2.110 108 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 108 E C 2.117 178.712 176.600 -0.008 0.000 0.988 108 E CA 2.059 58.445 56.400 -0.024 0.000 0.804 108 E CB -0.377 29.308 29.700 -0.026 0.000 0.745 108 E HN 0.533 nan 8.360 nan 0.000 0.458 109 T N 0.426 114.977 114.554 -0.004 0.000 2.746 109 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 109 T C 1.816 176.538 174.700 0.037 0.000 1.039 109 T CA 1.318 63.425 62.100 0.012 0.000 1.142 109 T CB -0.561 68.310 68.868 0.006 0.000 0.866 109 T HN 0.492 nan 8.240 nan 0.000 0.444 110 G N 1.065 109.888 108.800 0.037 0.000 2.418 110 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 110 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 110 G C 1.686 176.675 174.900 0.148 0.000 1.158 110 G CA 0.894 46.049 45.100 0.092 0.000 0.771 110 G HN 0.447 nan 8.290 nan 0.000 0.545 111 V N 1.635 121.559 119.914 0.016 0.000 2.358 111 V HA -0.073 4.046 4.120 -0.001 0.000 0.246 111 V C 3.291 179.426 176.094 0.069 0.000 1.047 111 V CA 1.715 63.977 62.300 -0.063 0.000 1.035 111 V CB -0.930 30.793 31.823 -0.166 0.000 0.658 111 V HN 0.444 nan 8.190 nan 0.000 0.452 112 A N 0.804 123.657 122.820 0.056 0.000 2.139 112 A HA -0.116 4.203 4.320 -0.001 0.000 0.221 112 A C 2.270 179.913 177.584 0.099 0.000 1.159 112 A CA 1.738 53.811 52.037 0.060 0.000 0.662 112 A CB -0.962 18.057 19.000 0.032 0.000 0.796 112 A HN 0.570 nan 8.150 nan 0.000 0.463 113 G N -1.829 107.064 108.800 0.155 0.000 2.572 113 G HA2 0.090 4.049 3.960 -0.001 0.000 0.216 113 G HA3 0.090 4.049 3.960 -0.001 0.000 0.216 113 G C 0.377 175.353 174.900 0.127 0.000 1.133 113 G CA 0.014 45.189 45.100 0.125 0.000 0.791 113 G HN 0.383 nan 8.290 nan 0.000 0.538 114 F N 2.230 122.161 119.950 -0.032 0.000 2.666 114 F HA 0.259 4.784 4.527 -0.003 0.000 0.362 114 F C 1.938 177.718 175.800 -0.033 0.000 1.190 114 F CA -0.398 57.584 58.000 -0.031 0.000 1.328 114 F CB -0.325 38.644 39.000 -0.053 0.000 1.682 114 F HN -0.098 nan 8.300 nan 0.000 0.623 115 T N -0.106 114.501 114.554 0.088 0.000 2.665 115 T HA -0.244 4.105 4.350 -0.001 0.000 0.268 115 T C 2.074 176.795 174.700 0.034 0.000 1.035 115 T CA 1.818 63.947 62.100 0.048 0.000 1.151 115 T CB -0.061 68.816 68.868 0.014 0.000 0.862 115 T HN 0.397 nan 8.240 nan 0.000 0.438 116 N N 1.304 120.019 118.700 0.025 0.000 2.142 116 N HA 0.013 4.752 4.740 -0.001 0.000 0.186 116 N C 2.194 177.714 175.510 0.015 0.000 1.023 116 N CA 1.247 54.303 53.050 0.010 0.000 0.852 116 N CB -0.552 37.932 38.487 -0.004 0.000 0.998 116 N HN 0.420 nan 8.380 nan 0.000 0.424 117 A N 1.672 124.524 122.820 0.054 0.000 1.933 117 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 117 A C 2.412 179.979 177.584 -0.027 0.000 1.175 117 A CA 0.857 52.914 52.037 0.034 0.000 0.628 117 A CB -0.706 18.366 19.000 0.120 0.000 0.814 117 A HN 0.177 nan 8.150 nan 0.000 0.444 118 L N -0.845 120.378 121.223 0.001 0.000 2.017 118 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 118 L C 3.116 179.967 176.870 -0.031 0.000 1.073 118 L CA 1.188 56.014 54.840 -0.022 0.000 0.745 118 L CB -0.625 41.441 42.059 0.012 0.000 0.894 118 L HN 0.430 nan 8.230 nan 0.000 0.432 119 A N -0.347 122.458 122.820 -0.024 0.000 1.902 119 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 119 A C 2.282 179.825 177.584 -0.068 0.000 1.181 119 A CA 1.791 53.805 52.037 -0.038 0.000 0.623 119 A CB -0.476 18.505 19.000 -0.031 0.000 0.818 119 A HN 0.323 nan 8.150 nan 0.000 0.443 120 M N -0.662 118.895 119.600 -0.072 0.000 2.117 120 M HA -0.065 4.414 4.480 -0.001 0.000 0.262 120 M C 2.060 178.264 176.300 -0.160 0.000 1.065 120 M CA 1.282 56.516 55.300 -0.109 0.000 1.114 120 M CB -0.410 32.141 32.600 -0.083 0.000 1.361 120 M HN 0.372 nan 8.290 nan 0.000 0.408 121 L N -0.580 120.575 121.223 -0.114 0.000 2.046 121 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 121 L C 2.592 179.398 176.870 -0.106 0.000 1.077 121 L CA 1.434 56.230 54.840 -0.073 0.000 0.747 121 L CB -0.637 41.385 42.059 -0.062 0.000 0.896 121 L HN 0.407 nan 8.230 nan 0.000 0.432 122 Q N -0.055 119.700 119.800 -0.076 0.000 2.170 122 Q HA -0.236 4.103 4.340 -0.001 0.000 0.203 122 Q C 1.912 177.837 176.000 -0.125 0.000 0.976 122 Q CA 1.372 57.141 55.803 -0.057 0.000 0.858 122 Q CB 0.129 28.847 28.738 -0.033 0.000 0.907 122 Q HN 0.543 nan 8.270 nan 0.000 0.433 123 Q N -0.220 119.469 119.800 -0.184 0.000 2.403 123 Q HA 0.034 4.373 4.340 -0.001 0.000 0.203 123 Q C -0.456 175.318 176.000 -0.377 0.000 0.932 123 Q CA 0.177 55.849 55.803 -0.218 0.000 0.945 123 Q CB 0.459 29.092 28.738 -0.175 0.000 1.045 123 Q HN 0.197 nan 8.270 nan 0.000 0.511 124 K N 0.402 120.413 120.400 -0.649 0.000 3.129 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.273 124 K C -0.737 175.078 176.600 -1.309 0.000 1.123 124 K CA 0.520 55.992 56.287 -1.358 0.000 0.800 124 K CB -1.273 30.725 32.500 -0.837 0.000 1.238 124 K HN 0.247 nan 8.250 nan 0.000 0.492 125 R N 0.285 120.303 120.500 -0.804 0.000 3.070 125 R HA 0.113 4.453 4.340 -0.001 0.000 0.252 125 R C 0.667 176.807 176.300 -0.267 0.000 1.370 125 R CA -0.432 55.396 56.100 -0.453 0.000 1.482 125 R CB -0.117 30.035 30.300 -0.246 0.000 1.220 125 R HN 0.262 nan 8.270 nan 0.000 0.622 126 W N 0.967 122.262 121.300 -0.007 0.000 2.315 126 W HA -0.221 4.439 4.660 -0.000 0.000 0.323 126 W C 1.248 177.774 176.519 0.012 0.000 1.233 126 W CA 0.729 58.078 57.345 0.006 0.000 1.267 126 W CB -0.141 29.334 29.460 0.024 0.000 1.160 126 W HN 0.382 nan 8.180 nan 0.000 0.474 127 D N 0.047 120.577 120.400 0.216 0.000 2.144 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 127 D C 1.799 178.145 176.300 0.077 0.000 0.984 127 D CA 1.582 55.660 54.000 0.129 0.000 0.834 127 D CB -0.455 40.399 40.800 0.090 0.000 0.955 127 D HN 0.282 nan 8.370 nan 0.000 0.465 128 E N 0.449 120.673 120.200 0.039 0.000 2.072 128 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 128 E C 2.086 178.700 176.600 0.023 0.000 0.985 128 E CA 1.067 57.475 56.400 0.012 0.000 0.801 128 E CB -0.099 29.588 29.700 -0.022 0.000 0.750 128 E HN 0.218 nan 8.360 nan 0.000 0.452 129 A N 1.386 124.225 122.820 0.033 0.000 1.933 129 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 129 A C 2.376 180.003 177.584 0.071 0.000 1.175 129 A CA 1.663 53.719 52.037 0.032 0.000 0.628 129 A CB -0.668 18.342 19.000 0.018 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.444 130 A N -0.716 122.169 122.820 0.108 0.000 1.930 130 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 130 A C 2.208 179.831 177.584 0.065 0.000 1.175 130 A CA 1.630 53.742 52.037 0.124 0.000 0.627 130 A CB -0.814 18.269 19.000 0.139 0.000 0.815 130 A HN 0.355 nan 8.150 nan 0.000 0.443 131 V N 1.209 121.147 119.914 0.039 0.000 2.343 131 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 131 V C 2.517 178.609 176.094 -0.003 0.000 1.051 131 V CA 2.113 64.411 62.300 -0.003 0.000 1.036 131 V CB -0.847 30.974 31.823 -0.002 0.000 0.654 131 V HN 0.764 nan 8.190 nan 0.000 0.451 132 N N 0.251 118.970 118.700 0.031 0.000 2.142 132 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 132 N C 1.905 177.482 175.510 0.111 0.000 1.023 132 N CA 1.292 54.369 53.050 0.045 0.000 0.852 132 N CB -0.074 38.441 38.487 0.046 0.000 0.998 132 N HN 0.431 nan 8.380 nan 0.000 0.424 133 L N 0.916 122.249 121.223 0.183 0.000 2.127 133 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 133 L C 2.521 179.599 176.870 0.347 0.000 1.089 133 L CA 1.239 56.313 54.840 0.390 0.000 0.757 133 L CB -0.401 41.920 42.059 0.436 0.000 0.899 133 L HN 0.196 nan 8.230 nan 0.000 0.434 134 A N -0.390 122.439 122.820 0.014 0.000 2.066 134 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 134 A C 1.313 178.718 177.584 -0.298 0.000 1.157 134 A CA 0.804 52.560 52.037 -0.468 0.000 0.670 134 A CB -0.233 18.336 19.000 -0.718 0.000 0.804 134 A HN 0.272 nan 8.150 nan 0.000 0.453 135 K N 1.735 122.094 120.400 -0.067 0.000 2.307 135 K HA 0.277 4.596 4.320 -0.001 0.000 0.240 135 K C -0.679 175.956 176.600 0.059 0.000 1.214 135 K CA 0.214 56.493 56.287 -0.013 0.000 1.149 135 K CB -0.015 32.473 32.500 -0.021 0.000 1.668 135 K HN 0.487 nan 8.250 nan 0.000 0.314 136 S N -1.034 114.758 115.700 0.154 0.000 2.565 136 S HA 0.288 4.757 4.470 -0.001 0.000 0.269 136 S C 0.487 175.246 174.600 0.264 0.000 1.153 136 S CA -1.191 57.130 58.200 0.203 0.000 0.835 136 S CB 1.892 65.347 63.200 0.425 0.000 1.122 136 S HN 0.485 nan 8.310 nan 0.000 0.462 137 R N -0.138 120.494 120.500 0.220 0.000 2.091 137 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 137 R C 1.898 178.386 176.300 0.314 0.000 1.136 137 R CA 2.130 58.359 56.100 0.215 0.000 0.959 137 R CB -0.489 29.916 30.300 0.174 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.695 122.128 121.300 0.222 0.000 2.302 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.320 138 W C 1.882 178.536 176.519 0.225 0.000 1.241 138 W CA 2.049 59.540 57.345 0.242 0.000 1.264 138 W CB -1.075 28.601 29.460 0.359 0.000 1.154 138 W HN 0.224 nan 8.180 nan 0.000 0.483 139 Y N 1.442 121.745 120.300 0.006 0.000 2.181 139 Y HA -0.231 4.318 4.550 -0.001 0.000 0.288 139 Y C 2.220 178.037 175.900 -0.140 0.000 1.146 139 Y CA 2.727 60.657 58.100 -0.283 0.000 1.164 139 Y CB -0.951 37.444 38.460 -0.108 0.000 0.982 139 Y HN 0.046 nan 8.280 nan 0.000 0.515 140 N N -0.671 118.109 118.700 0.133 0.000 2.244 140 N HA -0.176 4.563 4.740 -0.001 0.000 0.183 140 N C 1.642 177.117 175.510 -0.059 0.000 1.016 140 N CA 1.255 54.325 53.050 0.033 0.000 0.866 140 N CB -0.046 38.507 38.487 0.110 0.000 0.980 140 N HN 0.335 nan 8.380 nan 0.000 0.430 141 Q N -0.489 119.297 119.800 -0.024 0.000 2.123 141 Q HA 0.055 4.394 4.340 -0.001 0.000 0.196 141 Q C 0.569 176.518 176.000 -0.085 0.000 0.958 141 Q CA 1.087 56.874 55.803 -0.027 0.000 0.841 141 Q CB -0.081 28.685 28.738 0.046 0.000 0.915 141 Q HN 0.421 nan 8.270 nan 0.000 0.455 142 T N -1.856 112.605 114.554 -0.154 0.000 3.466 142 T HA 0.305 4.655 4.350 -0.001 0.000 0.297 142 T C -2.318 172.152 174.700 -0.384 0.000 1.640 142 T CA -1.614 60.372 62.100 -0.190 0.000 1.631 142 T CB 1.214 70.037 68.868 -0.076 0.000 0.928 142 T HN -0.095 nan 8.240 nan 0.000 0.688 143 P HA -0.090 nan 4.420 nan 0.000 0.216 143 P C 1.275 178.286 177.300 -0.482 0.000 1.150 143 P CA 1.081 63.748 63.100 -0.721 0.000 0.837 143 P CB 0.204 31.532 31.700 -0.619 0.000 0.786 144 N N -0.554 117.969 118.700 -0.295 0.000 2.216 144 N HA -0.097 4.643 4.740 -0.001 0.000 0.183 144 N C 1.979 177.381 175.510 -0.180 0.000 1.017 144 N CA 0.733 53.660 53.050 -0.206 0.000 0.861 144 N CB -0.588 37.812 38.487 -0.145 0.000 0.986 144 N HN 0.159 nan 8.380 nan 0.000 0.428 145 R N 0.962 121.367 120.500 -0.158 0.000 2.066 145 R HA 0.013 4.352 4.340 -0.001 0.000 0.232 145 R C 1.994 178.231 176.300 -0.105 0.000 1.131 145 R CA 1.292 57.349 56.100 -0.071 0.000 0.955 145 R CB -0.221 30.091 30.300 0.019 0.000 0.851 145 R HN 0.126 nan 8.270 nan 0.000 0.432 146 A N 1.591 124.189 122.820 -0.370 0.000 1.883 146 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 146 A C 2.040 179.484 177.584 -0.234 0.000 1.186 146 A CA 1.813 53.436 52.037 -0.690 0.000 0.624 146 A CB -0.407 17.836 19.000 -1.261 0.000 0.822 146 A HN 0.371 nan 8.150 nan 0.000 0.444 147 K N -0.758 119.548 120.400 -0.156 0.000 2.097 147 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 147 K C 2.307 178.902 176.600 -0.008 0.000 1.049 147 K CA 1.407 57.694 56.287 -0.001 0.000 0.933 147 K CB -0.203 32.285 32.500 -0.020 0.000 0.717 147 K HN 0.411 nan 8.250 nan 0.000 0.442 148 R N 0.497 120.953 120.500 -0.072 0.000 2.081 148 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 148 R C 2.328 178.674 176.300 0.075 0.000 1.131 148 R CA 1.321 57.346 56.100 -0.124 0.000 0.960 148 R CB -0.436 29.632 30.300 -0.386 0.000 0.856 148 R HN 0.020 nan 8.270 nan 0.000 0.436 149 V N 1.343 121.365 119.914 0.180 0.000 2.307 149 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 149 V C 2.268 178.480 176.094 0.196 0.000 1.045 149 V CA 1.660 64.094 62.300 0.223 0.000 1.024 149 V CB -0.381 31.687 31.823 0.408 0.000 0.651 149 V HN 0.265 nan 8.190 nan 0.000 0.449 150 I N 0.086 120.844 120.570 0.314 0.000 2.208 150 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 150 I C 2.543 178.799 176.117 0.231 0.000 1.097 150 I CA 1.947 63.464 61.300 0.361 0.000 1.363 150 I CB -0.655 37.517 38.000 0.287 0.000 1.051 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 T N -0.102 114.528 114.554 0.126 0.000 2.788 151 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 151 T C 1.893 176.603 174.700 0.017 0.000 1.044 151 T CA 1.951 64.091 62.100 0.066 0.000 1.139 151 T CB -0.297 68.589 68.868 0.029 0.000 0.867 151 T HN 0.390 nan 8.240 nan 0.000 0.454 152 T N 1.610 116.157 114.554 -0.013 0.000 2.746 152 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 152 T C 1.528 176.089 174.700 -0.231 0.000 1.039 152 T CA 1.002 63.002 62.100 -0.168 0.000 1.142 152 T CB -0.425 68.317 68.868 -0.210 0.000 0.866 152 T HN 0.264 nan 8.240 nan 0.000 0.444 153 F N 1.174 121.059 119.950 -0.109 0.000 2.206 153 F HA 0.152 4.679 4.527 -0.001 0.000 0.298 153 F C 2.552 178.214 175.800 -0.231 0.000 1.090 153 F CA 0.414 58.316 58.000 -0.164 0.000 1.323 153 F CB -0.427 38.585 39.000 0.020 0.000 1.028 153 F HN -0.032 nan 8.300 nan 0.000 0.492 154 R N -0.171 120.397 120.500 0.113 0.000 2.073 154 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 154 R C 2.245 178.484 176.300 -0.101 0.000 1.134 154 R CA 2.160 58.305 56.100 0.074 0.000 0.952 154 R CB -0.417 29.947 30.300 0.106 0.000 0.850 154 R HN 0.421 nan 8.270 nan 0.000 0.433 155 T N -4.643 109.822 114.554 -0.147 0.000 3.039 155 T HA 0.168 4.517 4.350 -0.001 0.000 0.250 155 T C 1.354 175.875 174.700 -0.299 0.000 1.052 155 T CA 0.701 62.693 62.100 -0.181 0.000 1.125 155 T CB 0.588 69.396 68.868 -0.100 0.000 0.908 155 T HN 0.397 nan 8.240 nan 0.000 0.473 156 G N 1.608 110.176 108.800 -0.387 0.000 2.148 156 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.254 156 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.254 156 G C 0.266 174.933 174.900 -0.387 0.000 0.981 156 G CA 0.814 45.650 45.100 -0.439 0.000 0.670 156 G HN 1.270 nan 8.290 nan 0.000 0.528 157 T N -4.567 109.790 114.554 -0.328 0.000 2.888 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.288 157 T C 0.386 174.916 174.700 -0.283 0.000 1.063 157 T CA -0.458 61.474 62.100 -0.279 0.000 1.010 157 T CB 1.382 70.195 68.868 -0.091 0.000 1.214 157 T HN 0.281 nan 8.240 nan 0.000 0.533 158 W N 0.315 121.616 121.300 0.003 0.000 3.388 158 W HA 0.222 4.882 4.660 -0.001 0.000 0.324 158 W C 0.877 177.462 176.519 0.110 0.000 1.250 158 W CA -0.583 56.800 57.345 0.064 0.000 1.809 158 W CB 0.122 29.596 29.460 0.023 0.000 1.083 158 W HN 0.731 nan 8.180 nan 0.000 0.685 159 D N 0.757 121.288 120.400 0.219 0.000 2.190 159 D HA -0.225 4.415 4.640 -0.001 0.000 0.200 159 D C 2.180 178.552 176.300 0.120 0.000 0.992 159 D CA 1.627 55.716 54.000 0.148 0.000 0.854 159 D CB -0.599 40.243 40.800 0.071 0.000 0.936 159 D HN 0.224 nan 8.370 nan 0.000 0.462 160 A N -0.335 122.550 122.820 0.108 0.000 2.121 160 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 160 A C 1.258 178.709 177.584 -0.222 0.000 1.154 160 A CA 0.770 52.763 52.037 -0.074 0.000 0.679 160 A CB -0.545 18.364 19.000 -0.151 0.000 0.795 160 A HN 0.264 nan 8.150 nan 0.000 0.458 161 Y N -0.172 120.194 120.300 0.109 0.000 2.467 161 Y HA 0.240 4.789 4.550 -0.002 0.000 0.250 161 Y C 0.829 176.757 175.900 0.047 0.000 1.155 161 Y CA -0.095 58.056 58.100 0.085 0.000 1.249 161 Y CB 0.265 38.798 38.460 0.122 0.000 1.146 161 Y HN 0.171 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.489 120.400 0.148 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.341 56.287 0.090 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543