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 2rma_1_K DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 2.972 122.905 119.914 0.032 0.000 2.611 2 V HA -0.155 nan 4.120 nan 0.000 0.296 2 V C 0.189 176.309 176.094 0.044 0.000 1.006 2 V CA 0.874 63.196 62.300 0.036 0.000 1.194 2 V CB -1.035 30.804 31.823 0.028 0.000 0.871 2 V HN 0.066 8.272 8.190 0.026 0.000 0.470 3 N N 8.143 126.878 118.700 0.058 0.000 2.483 3 N HA 0.214 nan 4.740 nan 0.000 0.264 3 N C -1.438 174.098 175.510 0.044 0.000 1.197 3 N CA -1.843 51.246 53.050 0.065 0.000 0.927 3 N CB 0.226 38.771 38.487 0.097 0.000 1.065 3 N HN -0.024 8.394 8.380 0.063 0.000 0.461 4 P HA 0.037 nan 4.420 nan 0.000 0.274 4 P C -1.468 175.853 177.300 0.035 0.000 1.237 4 P CA -0.185 62.939 63.100 0.041 0.000 0.793 4 P CB 1.064 32.793 31.700 0.048 0.000 0.977 5 T N -0.146 114.438 114.554 0.049 0.000 2.848 5 T HA 0.603 nan 4.350 nan 0.000 0.285 5 T C -1.364 173.397 174.700 0.102 0.000 0.995 5 T CA -0.391 61.745 62.100 0.059 0.000 0.970 5 T CB 2.317 71.210 68.868 0.041 0.000 0.976 5 T HN -0.085 8.058 8.240 0.053 0.129 0.441 6 V N -0.124 119.871 119.914 0.135 0.000 3.046 6 V HA 1.222 nan 4.120 nan 0.000 0.316 6 V C -2.162 174.026 176.094 0.157 0.000 1.104 6 V CA -3.616 58.760 62.300 0.126 0.000 1.006 6 V CB 2.936 34.816 31.823 0.094 0.000 1.058 6 V HN 0.462 8.743 8.190 0.151 0.000 0.440 7 F N -2.941 117.074 119.950 0.108 0.000 2.611 7 F HA 1.028 nan 4.527 nan 0.000 0.324 7 F C -2.237 173.758 175.800 0.325 0.000 1.061 7 F CA -3.377 54.668 58.000 0.075 0.000 0.954 7 F CB 3.533 42.560 39.000 0.045 0.000 1.301 7 F HN 0.290 8.387 8.300 -0.338 0.000 0.482 8 F N -1.513 118.574 119.950 0.228 0.000 2.547 8 F HA 0.408 nan 4.527 nan 0.000 0.316 8 F C -1.567 174.418 175.800 0.307 0.000 1.121 8 F CA -2.756 55.371 58.000 0.212 0.000 0.911 8 F CB 3.200 42.400 39.000 0.334 0.000 1.179 8 F HN 0.645 9.184 8.300 0.398 0.000 0.443 9 D N 4.135 124.816 120.400 0.467 0.000 2.329 9 D HA 0.538 nan 4.640 nan 0.000 0.232 9 D C -1.084 175.354 176.300 0.230 0.000 1.088 9 D CA 0.080 54.271 54.000 0.319 0.000 0.835 9 D CB 1.723 42.690 40.800 0.279 0.000 1.078 9 D HN 0.706 9.318 8.370 0.403 0.000 0.495 10 I N 2.905 123.595 120.570 0.200 0.000 2.440 10 I HA 0.550 nan 4.170 nan 0.000 0.294 10 I C -1.452 174.723 176.117 0.097 0.000 0.995 10 I CA -1.922 59.473 61.300 0.159 0.000 1.306 10 I CB 0.551 38.637 38.000 0.145 0.000 1.407 10 I HN 0.718 9.044 8.210 0.192 0.000 0.501 11 A N 6.057 128.917 122.820 0.067 0.000 2.381 11 A HA 0.644 nan 4.320 nan 0.000 0.299 11 A C -2.075 175.494 177.584 -0.025 0.000 1.049 11 A CA -1.198 50.854 52.037 0.026 0.000 0.715 11 A CB 2.899 21.916 19.000 0.028 0.000 1.222 11 A HN 0.690 8.889 8.150 0.081 0.000 0.428 12 V N 3.210 123.076 119.914 -0.080 0.000 2.383 12 V HA 0.234 nan 4.120 nan 0.000 0.275 12 V C -0.267 175.736 176.094 -0.152 0.000 1.036 12 V CA -1.014 61.158 62.300 -0.214 0.000 0.889 12 V CB -0.092 31.499 31.823 -0.387 0.000 0.985 12 V HN 0.707 8.867 8.190 -0.050 0.000 0.459 13 D N 7.813 128.131 120.400 -0.137 0.000 2.845 13 D HA -0.437 nan 4.640 nan 0.000 0.229 13 D C -0.115 176.158 176.300 -0.045 0.000 1.170 13 D CA 1.929 55.880 54.000 -0.082 0.000 0.717 13 D CB -0.815 39.934 40.800 -0.085 0.000 1.073 13 D HN 0.890 9.167 8.370 -0.154 0.000 0.424 14 G N -5.071 103.709 108.800 -0.034 0.000 2.424 14 G HA2 -0.456 nan 3.960 nan 0.000 0.207 14 G HA3 -0.456 nan 3.960 nan 0.000 0.207 14 G C -0.290 174.607 174.900 -0.006 0.000 1.061 14 G CA -0.105 44.987 45.100 -0.014 0.000 0.657 14 G HN -0.034 8.175 8.290 -0.041 0.057 0.508 15 E N 3.700 123.893 120.200 -0.012 0.000 2.415 15 E HA 0.169 nan 4.350 nan 0.000 0.260 15 E C -1.856 174.750 176.600 0.010 0.000 1.016 15 E CA -2.241 54.160 56.400 0.002 0.000 0.924 15 E CB -0.160 29.543 29.700 0.004 0.000 0.961 15 E HN -0.372 7.910 8.360 -0.025 0.063 0.459 16 P HA -0.058 nan 4.420 nan 0.000 0.261 16 P C -1.420 175.904 177.300 0.040 0.000 1.203 16 P CA 0.428 63.548 63.100 0.034 0.000 0.767 16 P CB 0.327 32.047 31.700 0.033 0.000 0.785 17 L N 5.088 126.341 121.223 0.050 0.000 2.253 17 L HA 0.240 nan 4.340 nan 0.000 0.205 17 L C -0.232 176.673 176.870 0.058 0.000 1.078 17 L CA 0.194 55.071 54.840 0.061 0.000 0.805 17 L CB 1.335 43.438 42.059 0.074 0.000 0.963 17 L HN 0.502 8.652 8.230 0.053 0.112 0.459 18 G N -3.768 105.070 108.800 0.064 0.000 2.356 18 G HA2 -0.146 nan 3.960 nan 0.000 0.300 18 G HA3 -0.146 nan 3.960 nan 0.000 0.300 18 G C -3.425 171.523 174.900 0.080 0.000 1.331 18 G CA -0.532 44.600 45.100 0.054 0.000 0.905 18 G HN -0.917 7.419 8.290 0.076 0.000 0.587 19 R N -0.808 119.728 120.500 0.059 0.000 2.514 19 R HA 0.825 nan 4.340 nan 0.000 0.301 19 R C -1.082 175.233 176.300 0.024 0.000 0.962 19 R CA -0.720 55.434 56.100 0.090 0.000 0.882 19 R CB 1.981 32.307 30.300 0.045 0.000 1.143 19 R HN 0.138 8.424 8.270 0.027 0.000 0.452 20 V N 6.100 126.021 119.914 0.011 0.000 2.495 20 V HA 0.549 nan 4.120 nan 0.000 0.298 20 V C -1.412 174.424 176.094 -0.429 0.000 1.031 20 V CA -1.704 60.453 62.300 -0.239 0.000 0.871 20 V CB 1.585 33.221 31.823 -0.311 0.000 0.988 20 V HN 0.710 8.983 8.190 0.138 0.000 0.432 21 S N 3.714 119.124 115.700 -0.483 0.000 2.578 21 S HA 0.974 nan 4.470 nan 0.000 0.301 21 S C -0.979 173.223 174.600 -0.663 0.000 1.091 21 S CA -2.318 55.638 58.200 -0.406 0.000 1.032 21 S CB 2.530 65.653 63.200 -0.128 0.000 1.064 21 S HN 0.591 8.552 8.310 -0.407 0.106 0.508 22 F N -0.447 119.421 119.950 -0.136 0.000 2.565 22 F HA 0.605 nan 4.527 nan 0.000 0.313 22 F C -1.619 174.050 175.800 -0.218 0.000 1.091 22 F CA -1.148 56.715 58.000 -0.229 0.000 0.915 22 F CB 4.132 42.933 39.000 -0.333 0.000 1.208 22 F HN 0.842 9.120 8.300 -0.037 0.000 0.453 23 E N 1.927 122.058 120.200 -0.115 0.000 2.197 23 E HA 0.641 nan 4.350 nan 0.000 0.281 23 E C -1.328 175.001 176.600 -0.452 0.000 0.995 23 E CA -1.634 54.641 56.400 -0.208 0.000 0.808 23 E CB 2.517 32.096 29.700 -0.202 0.000 1.093 23 E HN 0.712 8.979 8.360 -0.157 0.000 0.394 24 L N 5.473 126.527 121.223 -0.281 0.000 2.287 24 L HA 0.404 nan 4.340 nan 0.000 0.287 24 L C 0.024 176.813 176.870 -0.135 0.000 1.022 24 L CA -1.520 53.164 54.840 -0.260 0.000 0.814 24 L CB 1.131 43.185 42.059 -0.010 0.000 1.217 24 L HN 0.648 8.797 8.230 -0.134 0.000 0.420 25 F N 4.305 124.262 119.950 0.012 0.000 2.662 25 F HA 0.035 nan 4.527 nan 0.000 0.365 25 F C -0.008 175.813 175.800 0.035 0.000 1.222 25 F CA -2.029 55.977 58.000 0.010 0.000 1.315 25 F CB -2.903 36.086 39.000 -0.018 0.000 1.711 25 F HN 0.979 9.012 8.300 -0.268 0.106 0.651 26 A N 3.810 126.742 122.820 0.187 0.000 2.067 26 A HA -0.288 nan 4.320 nan 0.000 0.219 26 A C 0.710 178.353 177.584 0.097 0.000 1.158 26 A CA 2.526 54.636 52.037 0.122 0.000 0.661 26 A CB -0.707 18.345 19.000 0.087 0.000 0.801 26 A HN 0.191 8.466 8.150 0.162 -0.028 0.452 27 D N -3.674 116.788 120.400 0.105 0.000 2.371 27 D HA -0.145 nan 4.640 nan 0.000 0.221 27 D C 0.865 177.189 176.300 0.039 0.000 0.986 27 D CA 1.270 55.306 54.000 0.061 0.000 0.899 27 D CB -0.086 40.745 40.800 0.051 0.000 0.902 27 D HN -0.351 8.311 8.370 0.141 -0.207 0.530 28 K N -2.868 117.567 120.400 0.058 0.000 2.380 28 K HA 0.268 nan 4.320 nan 0.000 0.200 28 K C 0.695 177.319 176.600 0.041 0.000 1.201 28 K CA 0.311 56.614 56.287 0.026 0.000 0.916 28 K CB 2.904 35.401 32.500 -0.006 0.000 1.187 28 K HN -0.394 7.755 8.250 0.110 0.167 0.498 29 V N -4.071 115.894 119.914 0.085 0.000 2.320 29 V HA 0.631 nan 4.120 nan 0.000 0.257 29 V C -2.074 174.067 176.094 0.080 0.000 0.996 29 V CA -3.531 58.814 62.300 0.075 0.000 0.928 29 V CB -1.028 30.859 31.823 0.107 0.000 1.169 29 V HN -0.044 8.224 8.190 0.130 0.000 0.475 30 P HA -0.180 nan 4.420 nan 0.000 0.217 30 P C 1.211 178.527 177.300 0.026 0.000 1.150 30 P CA 3.023 66.148 63.100 0.041 0.000 0.832 30 P CB 0.229 31.941 31.700 0.021 0.000 0.787 31 K N -2.060 118.332 120.400 -0.014 0.000 2.062 31 K HA -0.193 nan 4.320 nan 0.000 0.205 31 K C 2.421 179.016 176.600 -0.008 0.000 1.051 31 K CA 3.408 59.643 56.287 -0.086 0.000 0.941 31 K CB 0.100 32.447 32.500 -0.254 0.000 0.719 31 K HN -0.397 8.303 8.250 -0.013 -0.458 0.440 32 T N 1.861 116.465 114.554 0.082 0.000 2.777 32 T HA -0.237 nan 4.350 nan 0.000 0.266 32 T C 1.777 176.467 174.700 -0.017 0.000 1.040 32 T CA 4.576 66.754 62.100 0.131 0.000 1.141 32 T CB -0.511 68.426 68.868 0.114 0.000 0.868 32 T HN -0.051 8.597 8.240 0.082 -0.359 0.444 33 A N 0.795 123.652 122.820 0.063 0.000 1.930 33 A HA -0.219 nan 4.320 nan 0.000 0.217 33 A C 1.645 179.291 177.584 0.104 0.000 1.175 33 A CA 3.260 55.368 52.037 0.119 0.000 0.627 33 A CB -0.769 18.316 19.000 0.142 0.000 0.815 33 A HN 0.338 8.542 8.150 0.090 0.000 0.443 34 E N -1.340 118.903 120.200 0.072 0.000 2.106 34 E HA -0.343 nan 4.350 nan 0.000 0.192 34 E C 1.959 178.550 176.600 -0.015 0.000 0.984 34 E CA 2.409 58.835 56.400 0.043 0.000 0.806 34 E CB -0.232 29.506 29.700 0.063 0.000 0.750 34 E HN -0.182 8.221 8.360 0.071 0.000 0.458 35 N N 0.028 118.714 118.700 -0.022 0.000 2.043 35 N HA -0.312 nan 4.740 nan 0.000 0.193 35 N C 1.884 177.371 175.510 -0.037 0.000 1.037 35 N CA 3.406 56.372 53.050 -0.140 0.000 0.851 35 N CB -0.033 38.404 38.487 -0.083 0.000 1.027 35 N HN -0.463 7.944 8.380 0.045 0.000 0.422 36 F N 0.734 120.624 119.950 -0.100 0.000 2.134 36 F HA -0.319 nan 4.527 nan 0.000 0.299 36 F C 1.788 177.579 175.800 -0.015 0.000 1.097 36 F CA 3.540 61.535 58.000 -0.008 0.000 1.264 36 F CB 0.322 39.322 39.000 -0.001 0.000 1.001 36 F HN -0.554 7.826 8.300 0.133 0.000 0.479 37 R N -0.354 120.221 120.500 0.125 0.000 2.083 37 R HA -0.512 nan 4.340 nan 0.000 0.237 37 R C 1.967 178.188 176.300 -0.131 0.000 1.137 37 R CA 3.687 59.796 56.100 0.014 0.000 0.951 37 R CB -0.093 30.228 30.300 0.036 0.000 0.851 37 R HN 0.237 8.617 8.270 0.184 0.000 0.434 38 A N -1.276 121.438 122.820 -0.177 0.000 1.969 38 A HA -0.177 nan 4.320 nan 0.000 0.218 38 A C 2.516 179.857 177.584 -0.405 0.000 1.169 38 A CA 2.932 54.807 52.037 -0.269 0.000 0.635 38 A CB -0.744 18.084 19.000 -0.288 0.000 0.810 38 A HN 0.148 8.213 8.150 -0.141 0.000 0.445 39 L N -2.701 118.232 121.223 -0.483 0.000 2.141 39 L HA -0.422 nan 4.340 nan 0.000 0.209 39 L C 2.229 178.683 176.870 -0.693 0.000 1.094 39 L CA 2.949 57.343 54.840 -0.743 0.000 0.763 39 L CB -0.445 41.016 42.059 -0.996 0.000 0.908 39 L HN 0.117 8.112 8.230 -0.393 0.000 0.437 40 S N -0.069 115.358 115.700 -0.454 0.000 2.371 40 S HA -0.213 nan 4.470 nan 0.000 0.224 40 S C 1.815 176.283 174.600 -0.220 0.000 1.029 40 S CA 3.960 62.029 58.200 -0.218 0.000 0.978 40 S CB 0.113 63.197 63.200 -0.194 0.000 0.833 40 S HN 0.071 8.022 8.310 -0.426 0.104 0.466 41 T N -3.870 110.548 114.554 -0.226 0.000 2.942 41 T HA 0.111 nan 4.350 nan 0.000 0.265 41 T C 1.465 176.032 174.700 -0.222 0.000 1.062 41 T CA 0.645 62.635 62.100 -0.184 0.000 1.139 41 T CB 0.291 69.071 68.868 -0.147 0.000 0.883 41 T HN -0.229 7.871 8.240 -0.234 0.000 0.468 42 G N 1.990 110.597 108.800 -0.322 0.000 2.136 42 G HA2 -0.286 nan 3.960 nan 0.000 0.242 42 G HA3 -0.286 nan 3.960 nan 0.000 0.242 42 G C 0.504 175.195 174.900 -0.348 0.000 0.989 42 G CA 0.404 45.275 45.100 -0.381 0.000 0.682 42 G HN 0.202 8.169 8.290 -0.359 0.107 0.522 43 E N -0.531 119.485 120.200 -0.306 0.000 2.515 43 E HA -0.153 nan 4.350 nan 0.000 0.201 43 E C 0.487 176.918 176.600 -0.281 0.000 1.071 43 E CA 1.601 57.856 56.400 -0.243 0.000 0.880 43 E CB -0.439 29.149 29.700 -0.187 0.000 0.828 43 E HN -0.415 7.731 8.360 -0.300 0.034 0.540 44 K N -2.810 117.326 120.400 -0.440 0.000 2.373 44 K HA 0.128 nan 4.320 nan 0.000 0.202 44 K C 0.194 176.560 176.600 -0.390 0.000 1.025 44 K CA -0.769 55.260 56.287 -0.430 0.000 1.115 44 K CB 0.134 32.277 32.500 -0.596 0.000 0.858 44 K HN -0.358 7.482 8.250 -0.577 0.064 0.525 45 G N 0.022 108.606 108.800 -0.360 0.000 2.201 45 G HA2 -0.370 nan 3.960 nan 0.000 0.212 45 G HA3 -0.370 nan 3.960 nan 0.000 0.212 45 G C -1.369 173.479 174.900 -0.086 0.000 0.994 45 G CA 0.257 45.270 45.100 -0.144 0.000 0.644 45 G HN -0.076 7.927 8.290 -0.390 0.053 0.508 46 F N -4.131 115.669 119.950 -0.251 0.000 2.711 46 F HA 0.496 nan 4.527 nan 0.000 0.313 46 F C -2.044 173.358 175.800 -0.664 0.000 1.141 46 F CA -2.702 55.057 58.000 -0.403 0.000 0.941 46 F CB 1.742 40.557 39.000 -0.309 0.000 1.349 46 F HN -0.737 6.897 8.300 -1.022 0.052 0.464 47 G N -1.958 106.266 108.800 -0.959 0.000 2.368 47 G HA2 -0.136 nan 3.960 nan 0.000 0.269 47 G HA3 -0.136 nan 3.960 nan 0.000 0.269 47 G C -1.509 172.902 174.900 -0.816 0.000 1.291 47 G CA 0.138 44.598 45.100 -1.066 0.000 0.903 47 G HN -0.517 7.168 8.290 -1.009 0.000 0.483 48 Y N -1.895 118.181 120.300 -0.374 0.000 2.519 48 Y HA -0.092 nan 4.550 nan 0.000 0.287 48 Y C 0.437 176.211 175.900 -0.209 0.000 1.128 48 Y CA -0.461 57.501 58.100 -0.231 0.000 1.282 48 Y CB 0.895 39.175 38.460 -0.299 0.000 1.027 48 Y HN -0.021 7.931 8.280 -0.546 0.000 0.551 49 K N 0.421 120.777 120.400 -0.072 0.000 2.453 49 K HA -0.401 nan 4.320 nan 0.000 0.280 49 K C 0.795 177.389 176.600 -0.011 0.000 1.045 49 K CA 2.118 58.373 56.287 -0.055 0.000 1.059 49 K CB -0.436 32.024 32.500 -0.066 0.000 0.901 49 K HN -0.327 7.836 8.250 -0.145 0.000 0.475 50 G N 6.022 114.823 108.800 0.002 0.000 2.175 50 G HA2 -0.357 nan 3.960 nan 0.000 0.244 50 G HA3 -0.357 nan 3.960 nan 0.000 0.244 50 G C -0.638 174.296 174.900 0.057 0.000 0.982 50 G CA 0.151 45.266 45.100 0.025 0.000 0.641 50 G HN 0.938 9.218 8.290 -0.018 0.000 0.527 51 S N 0.727 116.478 115.700 0.084 0.000 2.624 51 S HA 0.325 nan 4.470 nan 0.000 0.263 51 S C -0.450 174.187 174.600 0.061 0.000 1.287 51 S CA -0.115 58.176 58.200 0.152 0.000 0.990 51 S CB 1.841 65.174 63.200 0.220 0.000 0.950 51 S HN -0.107 8.170 8.310 0.053 0.064 0.561 52 C N -3.364 115.986 119.300 0.084 0.000 2.822 52 C HA 0.933 nan 4.460 nan 0.000 0.341 52 C C -0.532 174.456 174.990 -0.002 0.000 1.301 52 C CA -2.918 56.152 59.018 0.086 0.000 1.706 52 C CB 3.351 31.160 27.740 0.113 0.000 2.178 52 C HN 0.176 8.501 8.230 0.157 0.000 0.481 53 F N 1.205 121.188 119.950 0.056 0.000 2.371 53 F HA 0.170 nan 4.527 nan 0.000 0.363 53 F C 0.402 176.210 175.800 0.012 0.000 1.122 53 F CA -0.416 57.589 58.000 0.008 0.000 1.129 53 F CB 0.403 39.407 39.000 0.008 0.000 1.173 53 F HN 0.089 8.647 8.300 0.429 0.000 0.489 54 H N 2.695 121.810 119.070 0.075 0.000 2.548 54 H HA 0.004 nan 4.556 nan 0.000 0.268 54 H C -0.441 174.929 175.328 0.070 0.000 0.975 54 H CA 0.282 56.368 56.048 0.064 0.000 1.195 54 H CB 0.906 30.683 29.762 0.025 0.000 1.397 54 H HN -0.152 8.130 8.280 0.003 0.000 0.572 55 R N -0.853 119.457 120.500 -0.317 0.000 2.512 55 R HA 0.343 nan 4.340 nan 0.000 0.291 55 R C -2.872 173.364 176.300 -0.107 0.000 1.097 55 R CA -0.042 55.940 56.100 -0.196 0.000 0.940 55 R CB 2.908 33.015 30.300 -0.321 0.000 1.198 55 R HN -0.909 7.127 8.270 -0.318 0.042 0.429 56 I N 7.307 127.868 120.570 -0.014 0.000 2.478 56 I HA 0.616 nan 4.170 nan 0.000 0.287 56 I C -2.010 174.125 176.117 0.030 0.000 1.042 56 I CA -0.747 60.555 61.300 0.004 0.000 1.067 56 I CB 3.580 41.608 38.000 0.045 0.000 1.233 56 I HN 0.662 8.776 8.210 0.015 0.105 0.431 57 I N 6.063 126.653 120.570 0.033 0.000 2.411 57 I HA 0.413 nan 4.170 nan 0.000 0.284 57 I C -2.506 173.691 176.117 0.133 0.000 1.012 57 I CA -3.528 57.844 61.300 0.121 0.000 1.119 57 I CB 2.289 40.456 38.000 0.278 0.000 1.261 57 I HN 0.777 8.972 8.210 -0.025 0.000 0.448 58 P HA -0.214 nan 4.420 nan 0.000 0.264 58 P C -0.217 177.157 177.300 0.124 0.000 1.183 58 P CA 1.250 64.400 63.100 0.082 0.000 0.763 58 P CB -0.379 31.350 31.700 0.048 0.000 0.807 59 G N 1.783 110.654 108.800 0.119 0.000 2.166 59 G HA2 -0.414 nan 3.960 nan 0.000 0.260 59 G HA3 -0.414 nan 3.960 nan 0.000 0.260 59 G C -1.083 173.974 174.900 0.263 0.000 0.986 59 G CA 0.783 45.971 45.100 0.148 0.000 0.683 59 G HN 0.189 9.086 8.290 0.088 -0.554 0.527 60 F N 0.645 120.646 119.950 0.085 0.000 2.182 60 F HA 0.557 nan 4.527 nan 0.000 0.254 60 F C -2.247 173.613 175.800 0.101 0.000 0.972 60 F CA -0.343 57.726 58.000 0.113 0.000 1.182 60 F CB 2.078 41.138 39.000 0.100 0.000 1.382 60 F HN -0.351 8.041 8.300 0.248 0.057 0.718 61 M N -7.349 112.128 119.600 -0.205 0.000 2.956 61 M HA 0.295 nan 4.480 nan 0.000 0.272 61 M C -2.879 173.328 176.300 -0.155 0.000 1.132 61 M CA -0.647 54.512 55.300 -0.235 0.000 0.805 61 M CB 2.783 35.094 32.600 -0.483 0.000 1.639 61 M HN -0.100 8.140 8.290 -0.084 0.000 0.520 62 C N -0.398 118.892 119.300 -0.018 0.000 2.345 62 C HA 0.748 nan 4.460 nan 0.000 0.323 62 C C -1.447 173.639 174.990 0.159 0.000 1.276 62 C CA -1.191 57.857 59.018 0.049 0.000 1.543 62 C CB 0.552 28.288 27.740 -0.006 0.000 2.211 62 C HN 0.436 8.702 8.230 0.060 0.000 0.493 63 Q N 4.861 124.683 119.800 0.036 0.000 2.316 63 Q HA 0.800 nan 4.340 nan 0.000 0.264 63 Q C -1.595 174.221 176.000 -0.307 0.000 0.987 63 Q CA -1.489 54.230 55.803 -0.140 0.000 0.852 63 Q CB 3.260 31.833 28.738 -0.276 0.000 1.287 63 Q HN 0.769 9.022 8.270 -0.029 0.000 0.448 64 G N 1.725 110.099 108.800 -0.710 0.000 2.976 64 G HA2 0.664 nan 3.960 nan 0.000 0.276 64 G HA3 0.664 nan 3.960 nan 0.000 0.276 64 G C -1.815 172.650 174.900 -0.726 0.000 1.207 64 G CA -0.578 44.023 45.100 -0.831 0.000 0.803 64 G HN 0.345 8.054 8.290 -0.969 0.000 0.572 65 G N -1.849 106.703 108.800 -0.413 0.000 2.217 65 G HA2 -0.444 nan 3.960 nan 0.000 0.246 65 G HA3 -0.444 nan 3.960 nan 0.000 0.246 65 G C -1.014 174.018 174.900 0.221 0.000 0.990 65 G CA 0.372 45.579 45.100 0.179 0.000 0.627 65 G HN 0.257 8.274 8.290 -0.455 0.000 0.522 66 D N 2.249 122.652 120.400 0.006 0.000 2.470 66 D HA 0.005 nan 4.640 nan 0.000 0.226 66 D C -0.339 175.824 176.300 -0.228 0.000 1.196 66 D CA -1.595 52.295 54.000 -0.183 0.000 0.979 66 D CB -1.330 39.303 40.800 -0.277 0.000 1.059 66 D HN -0.230 8.071 8.370 -0.004 0.067 0.515 67 F N 0.625 120.519 119.950 -0.092 0.000 2.797 67 F HA 0.197 nan 4.527 nan 0.000 0.302 67 F C -0.320 175.251 175.800 -0.382 0.000 1.130 67 F CA -0.340 57.570 58.000 -0.151 0.000 1.387 67 F CB -0.649 38.380 39.000 0.048 0.000 1.107 67 F HN -0.478 7.488 8.300 -0.508 0.029 0.577 68 T N -3.026 111.153 114.554 -0.625 0.000 3.046 68 T HA 0.089 nan 4.350 nan 0.000 0.242 68 T C 1.599 176.040 174.700 -0.432 0.000 1.018 68 T CA 0.924 62.776 62.100 -0.414 0.000 1.131 68 T CB 0.554 69.201 68.868 -0.368 0.000 0.904 68 T HN -0.440 7.526 8.240 -0.719 -0.157 0.459 69 R N -1.388 118.837 120.500 -0.459 0.000 2.307 69 R HA 0.236 nan 4.340 nan 0.000 0.200 69 R C -0.422 175.760 176.300 -0.197 0.000 0.893 69 R CA -1.390 54.557 56.100 -0.255 0.000 1.042 69 R CB 0.900 31.082 30.300 -0.196 0.000 1.059 69 R HN -0.148 8.181 8.270 -0.484 -0.349 0.530 70 H N -2.203 116.798 119.070 -0.115 0.000 2.958 70 H HA -0.256 nan 4.556 nan 0.000 0.274 70 H C -0.458 174.783 175.328 -0.145 0.000 1.184 70 H CA 1.239 57.234 56.048 -0.088 0.000 1.143 70 H CB -2.096 27.652 29.762 -0.023 0.000 1.297 70 H HN -0.364 7.861 8.280 -0.575 -0.290 0.356 71 N N -3.799 114.752 118.700 -0.249 0.000 2.039 71 N HA 0.031 nan 4.740 nan 0.000 0.228 71 N C 0.312 175.448 175.510 -0.622 0.000 1.369 71 N CA -0.320 52.546 53.050 -0.307 0.000 0.806 71 N CB 1.198 39.620 38.487 -0.107 0.000 1.190 71 N HN -0.249 8.163 8.380 -0.302 -0.213 0.506 72 G N -1.286 107.010 108.800 -0.841 0.000 2.218 72 G HA2 -0.300 nan 3.960 nan 0.000 0.216 72 G HA3 -0.300 nan 3.960 nan 0.000 0.216 72 G C 0.297 175.062 174.900 -0.224 0.000 0.994 72 G CA 0.458 45.231 45.100 -0.546 0.000 0.637 72 G HN 0.213 8.394 8.290 -0.702 -0.312 0.505 73 T N -1.802 112.626 114.554 -0.209 0.000 3.069 73 T HA 0.408 nan 4.350 nan 0.000 0.252 73 T C 0.486 175.095 174.700 -0.152 0.000 1.053 73 T CA -0.457 61.561 62.100 -0.136 0.000 0.964 73 T CB 0.615 69.421 68.868 -0.104 0.000 1.005 73 T HN 0.044 8.448 8.240 -0.252 -0.315 0.532 74 G N 1.700 110.373 108.800 -0.212 0.000 3.302 74 G HA2 0.397 nan 3.960 nan 0.000 0.170 74 G HA3 0.397 nan 3.960 nan 0.000 0.170 74 G C -0.995 173.730 174.900 -0.292 0.000 1.119 74 G CA -1.051 43.901 45.100 -0.247 0.000 0.826 74 G HN -0.590 7.893 8.290 -0.251 -0.344 0.646 75 G N 0.836 109.347 108.800 -0.483 0.000 2.746 75 G HA2 -0.323 nan 3.960 nan 0.000 0.685 75 G HA3 -0.323 nan 3.960 nan 0.000 0.685 75 G C -2.047 172.605 174.900 -0.414 0.000 1.350 75 G CA -0.385 44.315 45.100 -0.667 0.000 0.837 75 G HN 0.026 8.033 8.290 -0.542 -0.041 0.564 76 K N -2.613 117.618 120.400 -0.282 0.000 2.597 76 K HA 0.395 nan 4.320 nan 0.000 0.282 76 K C -1.664 175.038 176.600 0.171 0.000 0.975 76 K CA -1.238 55.017 56.287 -0.052 0.000 0.867 76 K CB 3.446 35.848 32.500 -0.163 0.000 1.465 76 K HN -0.243 7.822 8.250 -0.309 0.000 0.417 77 S N -0.727 115.092 115.700 0.198 0.000 2.730 77 S HA 0.440 nan 4.470 nan 0.000 0.284 77 S C 1.264 175.936 174.600 0.120 0.000 1.153 77 S CA -0.726 57.600 58.200 0.210 0.000 0.995 77 S CB 2.624 66.019 63.200 0.326 0.000 1.058 77 S HN 0.108 8.520 8.310 0.169 0.000 0.552 78 I N -6.770 113.706 120.570 -0.156 0.000 3.111 78 I HA 0.008 nan 4.170 nan 0.000 0.272 78 I C 0.167 176.063 176.117 -0.369 0.000 1.268 78 I CA 2.159 63.318 61.300 -0.234 0.000 1.467 78 I CB 0.023 37.711 38.000 -0.519 0.000 1.087 78 I HN 0.453 8.813 8.210 -0.312 -0.337 0.467 79 Y N -1.346 118.943 120.300 -0.018 0.000 2.478 79 Y HA 0.093 nan 4.550 nan 0.000 0.261 79 Y C 0.235 176.151 175.900 0.027 0.000 1.127 79 Y CA -0.852 57.223 58.100 -0.040 0.000 1.288 79 Y CB 1.006 39.379 38.460 -0.144 0.000 1.084 79 Y HN -0.572 7.424 8.280 -0.379 0.057 0.530 80 G N -1.792 107.097 108.800 0.147 0.000 2.356 80 G HA2 -0.045 nan 3.960 nan 0.000 0.266 80 G HA3 -0.045 nan 3.960 nan 0.000 0.266 80 G C -1.898 173.057 174.900 0.092 0.000 1.312 80 G CA -0.166 44.997 45.100 0.104 0.000 0.922 80 G HN -0.847 7.521 8.290 0.129 0.000 0.480 81 E N -1.106 119.131 120.200 0.061 0.000 2.150 81 E HA -0.206 nan 4.350 nan 0.000 0.193 81 E C -0.357 176.294 176.600 0.085 0.000 0.985 81 E CA 2.031 58.453 56.400 0.036 0.000 0.814 81 E CB 0.075 29.781 29.700 0.010 0.000 0.752 81 E HN 0.384 8.777 8.360 0.055 0.000 0.466 82 K N -4.382 116.103 120.400 0.142 0.000 2.555 82 K HA 0.498 nan 4.320 nan 0.000 0.279 82 K C -1.905 174.877 176.600 0.303 0.000 0.986 82 K CA -1.631 54.755 56.287 0.166 0.000 0.880 82 K CB 3.461 35.999 32.500 0.063 0.000 1.474 82 K HN -0.703 7.615 8.250 0.148 0.021 0.433 83 F N -4.847 115.152 119.950 0.081 0.000 2.662 83 F HA 0.388 nan 4.527 nan 0.000 0.312 83 F C -1.777 174.035 175.800 0.019 0.000 1.113 83 F CA -2.097 55.935 58.000 0.053 0.000 0.951 83 F CB 2.485 41.536 39.000 0.085 0.000 1.344 83 F HN 0.348 8.651 8.300 0.004 0.000 0.462 84 E N -1.897 118.375 120.200 0.120 0.000 2.459 84 E HA -0.277 nan 4.350 nan 0.000 0.264 84 E C -0.752 175.791 176.600 -0.094 0.000 1.055 84 E CA 0.288 56.695 56.400 0.011 0.000 0.957 84 E CB 0.067 29.796 29.700 0.047 0.000 0.952 84 E HN 0.078 8.579 8.360 0.236 0.000 0.448 85 D N 3.461 123.795 120.400 -0.111 0.000 2.338 85 D HA -0.008 nan 4.640 nan 0.000 0.255 85 D C -0.235 175.937 176.300 -0.212 0.000 1.237 85 D CA 0.705 54.584 54.000 -0.202 0.000 0.883 85 D CB -0.241 40.480 40.800 -0.131 0.000 1.087 85 D HN -0.033 8.676 8.370 -0.056 -0.373 0.485 86 E N 6.236 126.328 120.200 -0.180 0.000 2.038 86 E HA -0.366 nan 4.350 nan 0.000 0.195 86 E C -0.952 175.536 176.600 -0.188 0.000 1.000 86 E CA 2.300 58.630 56.400 -0.117 0.000 0.803 86 E CB 0.600 30.276 29.700 -0.039 0.000 0.750 86 E HN 0.660 8.925 8.360 -0.159 0.000 0.448 87 N N -6.506 111.978 118.700 -0.359 0.000 3.355 87 N HA -0.072 nan 4.740 nan 0.000 0.238 87 N C -1.805 173.352 175.510 -0.588 0.000 1.466 87 N CA -0.310 52.539 53.050 -0.334 0.000 0.882 87 N CB 0.707 39.126 38.487 -0.114 0.000 1.406 87 N HN -0.607 7.492 8.380 -0.469 0.000 0.500 88 F N -3.019 116.950 119.950 0.032 0.000 2.818 88 F HA 0.425 nan 4.527 nan 0.000 0.369 88 F C 0.101 175.912 175.800 0.018 0.000 1.327 88 F CA -1.508 56.513 58.000 0.035 0.000 1.211 88 F CB -0.339 38.687 39.000 0.044 0.000 1.036 88 F HN 0.318 8.662 8.300 0.074 0.000 0.510 89 I N 2.080 122.699 120.570 0.081 0.000 2.142 89 I HA -0.381 nan 4.170 nan 0.000 0.240 89 I C 0.240 176.372 176.117 0.024 0.000 1.078 89 I CA 4.515 65.840 61.300 0.042 0.000 1.343 89 I CB 0.204 38.202 38.000 -0.004 0.000 1.046 89 I HN 0.145 8.715 8.210 0.017 -0.350 0.405 90 L N -2.726 118.499 121.223 0.003 0.000 2.418 90 L HA -0.063 nan 4.340 nan 0.000 0.265 90 L C -1.173 175.686 176.870 -0.017 0.000 1.143 90 L CA -0.075 54.739 54.840 -0.044 0.000 0.809 90 L CB 0.415 42.423 42.059 -0.085 0.000 1.124 90 L HN -0.154 8.082 8.230 0.011 0.000 0.456 91 K N -1.230 119.143 120.400 -0.045 0.000 2.306 91 K HA 0.328 nan 4.320 nan 0.000 0.236 91 K C -0.835 175.711 176.600 -0.090 0.000 1.013 91 K CA -2.379 53.903 56.287 -0.008 0.000 0.857 91 K CB 2.650 35.173 32.500 0.039 0.000 1.214 91 K HN -0.009 8.202 8.250 -0.064 0.000 0.449 92 H N 1.752 120.828 119.070 0.011 0.000 2.914 92 H HA 0.205 nan 4.556 nan 0.000 0.264 92 H C 0.369 175.689 175.328 -0.012 0.000 1.433 92 H CA -0.358 55.682 56.048 -0.012 0.000 1.342 92 H CB -1.283 28.456 29.762 -0.039 0.000 1.582 92 H HN 0.354 9.084 8.280 0.232 -0.311 0.525 93 T N -1.381 113.204 114.554 0.052 0.000 3.067 93 T HA 0.086 nan 4.350 nan 0.000 0.257 93 T C -0.241 174.489 174.700 0.050 0.000 1.105 93 T CA 0.333 62.459 62.100 0.045 0.000 1.104 93 T CB 0.359 69.237 68.868 0.017 0.000 0.925 93 T HN -0.080 8.166 8.240 0.011 0.000 0.498 94 G N 0.465 109.298 108.800 0.055 0.000 2.325 94 G HA2 0.124 nan 3.960 nan 0.000 0.295 94 G HA3 0.124 nan 3.960 nan 0.000 0.295 94 G C -3.665 171.271 174.900 0.059 0.000 1.274 94 G CA -0.512 44.622 45.100 0.057 0.000 0.857 94 G HN -0.774 7.550 8.290 0.056 0.000 0.499 95 P HA 0.028 nan 4.420 nan 0.000 0.269 95 P C 0.129 177.453 177.300 0.041 0.000 1.209 95 P CA 0.176 63.310 63.100 0.057 0.000 0.776 95 P CB -0.017 31.715 31.700 0.053 0.000 0.876 96 G N 1.535 110.361 108.800 0.043 0.000 2.143 96 G HA2 -0.473 nan 3.960 nan 0.000 0.249 96 G HA3 -0.473 nan 3.960 nan 0.000 0.249 96 G C -0.848 174.048 174.900 -0.007 0.000 0.981 96 G CA 0.417 45.536 45.100 0.032 0.000 0.665 96 G HN 0.853 9.178 8.290 0.057 0.000 0.528 97 I N 1.087 121.640 120.570 -0.028 0.000 2.474 97 I HA 0.268 nan 4.170 nan 0.000 0.287 97 I C -1.625 174.342 176.117 -0.251 0.000 1.048 97 I CA -1.126 60.104 61.300 -0.116 0.000 1.383 97 I CB -0.029 37.926 38.000 -0.075 0.000 1.412 97 I HN -0.799 7.370 8.210 0.008 0.046 0.531 98 L N 8.191 129.128 121.223 -0.476 0.000 2.296 98 L HA 0.647 nan 4.340 nan 0.000 0.286 98 L C -2.243 174.051 176.870 -0.959 0.000 1.023 98 L CA -1.252 53.127 54.840 -0.768 0.000 0.812 98 L CB 2.353 43.750 42.059 -1.103 0.000 1.223 98 L HN 0.467 8.321 8.230 -0.474 0.091 0.421 99 S N 4.625 119.840 115.700 -0.808 0.000 2.588 99 S HA 0.697 nan 4.470 nan 0.000 0.275 99 S C -1.767 172.810 174.600 -0.038 0.000 1.130 99 S CA -1.836 56.075 58.200 -0.482 0.000 0.855 99 S CB 2.531 65.305 63.200 -0.710 0.000 1.116 99 S HN 0.454 8.268 8.310 -0.826 0.000 0.472 100 M N 3.178 123.001 119.600 0.372 0.000 2.188 100 M HA 0.195 nan 4.480 nan 0.000 0.354 100 M C -0.723 175.940 176.300 0.605 0.000 1.342 100 M CA -2.431 53.129 55.300 0.434 0.000 1.117 100 M CB -0.637 32.111 32.600 0.245 0.000 1.670 100 M HN 0.283 8.805 8.290 0.387 0.000 0.466 101 A N 4.208 127.365 122.820 0.562 0.000 2.332 101 A HA 0.050 nan 4.320 nan 0.000 0.258 101 A C -2.569 175.224 177.584 0.349 0.000 1.087 101 A CA 0.215 52.565 52.037 0.522 0.000 0.802 101 A CB 0.811 20.006 19.000 0.324 0.000 1.042 101 A HN 0.303 8.623 8.150 0.471 0.113 0.489 102 N N -3.081 115.797 118.700 0.297 0.000 3.116 102 N HA 0.053 nan 4.740 nan 0.000 0.244 102 N C -1.775 173.802 175.510 0.112 0.000 1.485 102 N CA -0.355 52.775 53.050 0.132 0.000 0.884 102 N CB 2.254 40.761 38.487 0.034 0.000 1.415 102 N HN -0.542 8.058 8.380 0.366 0.000 0.524 103 A N -0.988 121.864 122.820 0.053 0.000 3.041 103 A HA 0.362 nan 4.320 nan 0.000 0.307 103 A C -0.821 176.778 177.584 0.025 0.000 1.116 103 A CA -0.554 51.511 52.037 0.046 0.000 1.001 103 A CB -0.140 18.878 19.000 0.029 0.000 1.112 103 A HN 0.198 8.365 8.150 0.028 0.000 0.556 104 G N 0.324 109.132 108.800 0.014 0.000 2.498 104 G HA2 -0.197 nan 3.960 nan 0.000 0.651 104 G HA3 -0.197 nan 3.960 nan 0.000 0.651 104 G C -3.206 171.688 174.900 -0.011 0.000 1.284 104 G CA -0.578 44.521 45.100 -0.001 0.000 0.950 104 G HN -0.287 8.263 8.290 0.012 -0.253 0.511 105 P HA -0.099 nan 4.420 nan 0.000 0.271 105 P C -1.092 176.212 177.300 0.006 0.000 1.216 105 P CA 0.051 63.163 63.100 0.019 0.000 0.771 105 P CB -0.340 31.380 31.700 0.032 0.000 0.864 106 N N 0.838 119.536 118.700 -0.004 0.000 2.740 106 N HA -0.434 nan 4.740 nan 0.000 0.248 106 N C -0.413 175.065 175.510 -0.053 0.000 1.062 106 N CA 1.156 54.184 53.050 -0.037 0.000 0.704 106 N CB -1.762 36.723 38.487 -0.003 0.000 0.968 106 N HN 0.344 9.073 8.380 0.015 -0.340 0.547 107 T N -7.340 107.172 114.554 -0.070 0.000 3.355 107 T HA 0.202 nan 4.350 nan 0.000 0.276 107 T C -0.308 174.335 174.700 -0.096 0.000 1.003 107 T CA -1.267 60.801 62.100 -0.054 0.000 0.943 107 T CB 0.207 69.064 68.868 -0.018 0.000 1.158 107 T HN -0.277 7.922 8.240 -0.069 0.000 0.513 108 N N 2.391 120.938 118.700 -0.256 0.000 2.513 108 N HA 0.048 nan 4.740 nan 0.000 0.268 108 N C -0.610 174.805 175.510 -0.157 0.000 1.180 108 N CA 1.282 54.108 53.050 -0.372 0.000 0.948 108 N CB 1.352 39.206 38.487 -1.056 0.000 1.083 108 N HN -0.548 7.635 8.380 -0.328 0.000 0.455 109 G N 2.386 111.216 108.800 0.049 0.000 2.665 109 G HA2 0.283 nan 3.960 nan 0.000 0.204 109 G HA3 0.283 nan 3.960 nan 0.000 0.204 109 G C -1.427 173.648 174.900 0.293 0.000 1.883 109 G CA 0.171 45.377 45.100 0.177 0.000 0.734 109 G HN 0.505 8.828 8.290 0.055 0.000 0.811 110 S N -1.284 114.572 115.700 0.260 0.000 2.649 110 S HA 0.031 nan 4.470 nan 0.000 0.246 110 S C 0.126 175.061 174.600 0.559 0.000 1.057 110 S CA 0.087 58.555 58.200 0.448 0.000 1.051 110 S CB 1.706 65.193 63.200 0.478 0.000 1.018 110 S HN 0.052 8.455 8.310 0.155 0.000 0.569 111 Q N 1.034 121.027 119.800 0.322 0.000 2.332 111 Q HA 0.103 nan 4.340 nan 0.000 0.263 111 Q C -0.889 175.313 176.000 0.336 0.000 0.979 111 Q CA 0.380 56.324 55.803 0.234 0.000 0.885 111 Q CB 0.950 29.763 28.738 0.124 0.000 1.218 111 Q HN -0.452 7.947 8.270 0.215 0.000 0.405 112 F N -1.005 119.129 119.950 0.307 0.000 2.675 112 F HA 1.006 nan 4.527 nan 0.000 0.324 112 F C -2.543 173.468 175.800 0.352 0.000 1.106 112 F CA -2.635 55.565 58.000 0.334 0.000 0.970 112 F CB 3.544 42.765 39.000 0.368 0.000 1.385 112 F HN 0.064 8.028 8.300 -0.560 0.000 0.489 113 F N -6.100 113.967 119.950 0.196 0.000 2.601 113 F HA 0.816 nan 4.527 nan 0.000 0.309 113 F C -2.383 173.522 175.800 0.175 0.000 1.089 113 F CA -2.217 55.825 58.000 0.071 0.000 0.940 113 F CB 3.161 42.105 39.000 -0.093 0.000 1.273 113 F HN 0.605 8.962 8.300 0.096 0.000 0.450 114 I N 0.311 121.075 120.570 0.323 0.000 2.330 114 I HA 0.408 nan 4.170 nan 0.000 0.289 114 I C -0.439 175.787 176.117 0.182 0.000 1.001 114 I CA -1.618 59.795 61.300 0.189 0.000 1.193 114 I CB 0.928 39.095 38.000 0.279 0.000 1.345 114 I HN 0.389 8.822 8.210 0.373 0.000 0.461 115 C N 9.621 129.011 119.300 0.150 0.000 2.632 115 C HA 0.028 nan 4.460 nan 0.000 0.415 115 C C 1.433 176.493 174.990 0.116 0.000 1.332 115 C CA 0.823 59.946 59.018 0.174 0.000 1.874 115 C CB -1.199 26.649 27.740 0.180 0.000 2.596 115 C HN 0.845 9.106 8.230 0.051 0.000 0.590 116 T N 0.031 114.652 114.554 0.112 0.000 3.105 116 T HA 0.195 nan 4.350 nan 0.000 0.253 116 T C -0.852 173.916 174.700 0.114 0.000 1.047 116 T CA -0.235 61.923 62.100 0.096 0.000 0.944 116 T CB -0.085 68.831 68.868 0.080 0.000 1.016 116 T HN 0.617 8.800 8.240 0.109 0.122 0.544 117 A N 0.904 123.810 122.820 0.144 0.000 2.602 117 A HA 0.244 nan 4.320 nan 0.000 0.290 117 A C -2.570 175.089 177.584 0.126 0.000 1.114 117 A CA -1.133 50.991 52.037 0.144 0.000 0.683 117 A CB 2.278 21.396 19.000 0.197 0.000 1.281 117 A HN -0.784 7.403 8.150 0.161 0.059 0.416 118 K N -0.629 119.835 120.400 0.106 0.000 2.416 118 K HA -0.122 nan 4.320 nan 0.000 0.283 118 K C -0.478 176.118 176.600 -0.007 0.000 1.037 118 K CA 0.989 57.320 56.287 0.072 0.000 0.995 118 K CB 0.023 32.573 32.500 0.083 0.000 0.938 118 K HN 0.160 8.478 8.250 0.112 0.000 0.475 119 T N 3.057 117.506 114.554 -0.175 0.000 3.350 119 T HA 0.350 nan 4.350 nan 0.000 0.246 119 T C 0.647 174.869 174.700 -0.798 0.000 1.284 119 T CA -1.705 59.893 62.100 -0.836 0.000 1.329 119 T CB -0.904 67.568 68.868 -0.660 0.000 1.033 119 T HN 0.382 8.600 8.240 -0.037 0.000 0.632 120 E N 1.925 121.968 120.200 -0.260 0.000 2.338 120 E HA -0.245 nan 4.350 nan 0.000 0.197 120 E C 1.143 177.739 176.600 -0.006 0.000 1.007 120 E CA 2.364 58.730 56.400 -0.057 0.000 0.849 120 E CB -0.819 28.930 29.700 0.083 0.000 0.774 120 E HN 0.460 8.773 8.360 -0.078 0.000 0.506 121 W N -1.871 119.425 121.300 -0.007 0.000 2.421 121 W HA -0.206 nan 4.660 nan 0.000 0.270 121 W C 0.657 177.163 176.519 -0.021 0.000 1.233 121 W CA 0.871 58.203 57.345 -0.022 0.000 1.226 121 W CB -0.755 28.676 29.460 -0.049 0.000 1.121 121 W HN -0.474 7.961 8.180 0.460 0.020 0.579 122 L N -2.276 118.663 121.223 -0.473 0.000 2.509 122 L HA -0.095 nan 4.340 nan 0.000 0.222 122 L C -0.070 176.755 176.870 -0.076 0.000 1.123 122 L CA 0.155 54.797 54.840 -0.330 0.000 0.856 122 L CB -0.595 41.015 42.059 -0.748 0.000 0.985 122 L HN -0.255 7.414 8.230 -0.861 0.043 0.456 123 D N 0.024 120.424 120.400 0.000 0.000 2.487 123 D HA -0.173 nan 4.640 nan 0.000 0.243 123 D C 0.754 177.077 176.300 0.039 0.000 1.154 123 D CA 2.263 56.375 54.000 0.186 0.000 0.876 123 D CB -0.246 40.643 40.800 0.148 0.000 1.161 123 D HN -0.559 7.592 8.370 -0.072 0.176 0.478 124 G N 2.734 111.518 108.800 -0.026 0.000 2.199 124 G HA2 -0.457 nan 3.960 nan 0.000 0.254 124 G HA3 -0.457 nan 3.960 nan 0.000 0.254 124 G C -0.007 174.384 174.900 -0.848 0.000 0.982 124 G CA 1.293 46.074 45.100 -0.532 0.000 0.632 124 G HN 0.658 9.062 8.290 0.189 0.000 0.529 125 K N -1.691 118.548 120.400 -0.269 0.000 2.425 125 K HA 0.173 nan 4.320 nan 0.000 0.201 125 K C -0.676 175.881 176.600 -0.071 0.000 1.128 125 K CA 0.224 56.396 56.287 -0.191 0.000 1.000 125 K CB 1.854 34.326 32.500 -0.047 0.000 0.961 125 K HN -0.252 7.930 8.250 0.001 0.068 0.555 126 H N -1.127 118.196 119.070 0.422 0.000 2.667 126 H HA 0.135 nan 4.556 nan 0.000 0.353 126 H C -1.651 174.011 175.328 0.557 0.000 1.072 126 H CA -0.765 55.591 56.048 0.512 0.000 1.214 126 H CB 2.908 33.004 29.762 0.557 0.000 1.600 126 H HN -0.676 7.905 8.280 0.500 0.000 0.527 127 V N 4.151 124.308 119.914 0.406 0.000 2.455 127 V HA -0.034 nan 4.120 nan 0.000 0.273 127 V C -0.774 175.448 176.094 0.213 0.000 1.045 127 V CA 0.125 62.535 62.300 0.185 0.000 0.976 127 V CB 0.336 32.140 31.823 -0.032 0.000 0.993 127 V HN 0.492 8.874 8.190 0.319 0.000 0.475 128 V N 7.000 126.961 119.914 0.079 0.000 2.498 128 V HA 0.347 nan 4.120 nan 0.000 0.279 128 V C -0.267 175.889 176.094 0.104 0.000 1.048 128 V CA 0.475 62.735 62.300 -0.068 0.000 0.967 128 V CB -0.144 31.530 31.823 -0.248 0.000 0.988 128 V HN 0.452 8.687 8.190 0.076 0.000 0.473 129 F N 1.886 121.796 119.950 -0.068 0.000 2.915 129 F HA 0.526 nan 4.527 nan 0.000 0.347 129 F C -1.777 173.935 175.800 -0.147 0.000 1.104 129 F CA -1.316 56.672 58.000 -0.021 0.000 1.126 129 F CB 2.718 41.670 39.000 -0.080 0.000 1.145 129 F HN 0.503 8.496 8.300 -0.511 0.000 0.541 130 G N -1.250 107.063 108.800 -0.811 0.000 2.600 130 G HA2 0.340 nan 3.960 nan 0.000 0.293 130 G HA3 0.340 nan 3.960 nan 0.000 0.293 130 G C -3.315 171.105 174.900 -0.799 0.000 1.408 130 G CA 0.296 44.741 45.100 -1.092 0.000 0.782 130 G HN -0.767 7.067 8.290 -0.760 0.000 0.482 131 K N -1.660 118.337 120.400 -0.672 0.000 2.542 131 K HA 0.621 nan 4.320 nan 0.000 0.259 131 K C -1.239 175.300 176.600 -0.101 0.000 0.932 131 K CA -2.150 53.981 56.287 -0.260 0.000 0.820 131 K CB 4.082 36.539 32.500 -0.071 0.000 1.345 131 K HN 0.306 8.106 8.250 -0.751 0.000 0.432 132 V N 6.917 126.833 119.914 0.002 0.000 2.540 132 V HA -0.169 nan 4.120 nan 0.000 0.297 132 V C -0.574 175.461 176.094 -0.098 0.000 1.024 132 V CA 1.791 64.053 62.300 -0.063 0.000 1.105 132 V CB -0.667 31.122 31.823 -0.057 0.000 0.938 132 V HN 0.466 8.554 8.190 0.010 0.107 0.482 133 K N 8.274 128.585 120.400 -0.148 0.000 2.159 133 K HA 0.050 nan 4.320 nan 0.000 0.210 133 K C 0.311 176.848 176.600 -0.104 0.000 1.026 133 K CA 0.859 57.086 56.287 -0.100 0.000 0.959 133 K CB 1.505 33.950 32.500 -0.092 0.000 0.890 133 K HN 0.691 8.684 8.250 -0.239 0.114 0.459 134 E N -2.497 117.620 120.200 -0.139 0.000 2.263 134 E HA 0.201 nan 4.350 nan 0.000 0.264 134 E C -0.597 175.916 176.600 -0.144 0.000 0.923 134 E CA -0.712 55.622 56.400 -0.110 0.000 0.802 134 E CB 1.904 31.554 29.700 -0.083 0.000 1.228 134 E HN -0.044 8.213 8.360 -0.172 0.000 0.417 135 G N 1.025 109.768 108.800 -0.096 0.000 2.135 135 G HA2 -0.297 nan 3.960 nan 0.000 0.183 135 G HA3 -0.297 nan 3.960 nan 0.000 0.183 135 G C 0.162 175.021 174.900 -0.067 0.000 1.004 135 G CA 0.384 45.433 45.100 -0.084 0.000 0.677 135 G HN 0.498 8.745 8.290 -0.071 0.000 0.512 136 M N 0.360 119.928 119.600 -0.053 0.000 2.213 136 M HA -0.261 nan 4.480 nan 0.000 0.263 136 M C 0.306 176.598 176.300 -0.013 0.000 1.062 136 M CA 1.439 56.722 55.300 -0.028 0.000 1.105 136 M CB -0.721 31.868 32.600 -0.018 0.000 1.385 136 M HN 0.147 8.404 8.290 -0.056 0.000 0.417 137 N N -1.573 117.119 118.700 -0.014 0.000 2.223 137 N HA -0.278 nan 4.740 nan 0.000 0.185 137 N C 2.150 177.661 175.510 0.002 0.000 1.016 137 N CA 3.012 56.058 53.050 -0.006 0.000 0.863 137 N CB -1.331 37.153 38.487 -0.006 0.000 0.983 137 N HN 0.436 8.789 8.380 -0.020 0.016 0.429 138 I N -0.932 119.639 120.570 0.002 0.000 2.315 138 I HA -0.248 nan 4.170 nan 0.000 0.248 138 I C 1.655 177.783 176.117 0.018 0.000 1.117 138 I CA 2.340 63.651 61.300 0.019 0.000 1.404 138 I CB -1.267 36.745 38.000 0.019 0.000 1.071 138 I HN 0.001 8.064 8.210 -0.011 0.140 0.419 139 V N 0.014 119.931 119.914 0.005 0.000 2.358 139 V HA -0.415 nan 4.120 nan 0.000 0.246 139 V C 2.256 178.352 176.094 0.004 0.000 1.047 139 V CA 4.264 66.565 62.300 0.002 0.000 1.035 139 V CB -0.675 31.161 31.823 0.020 0.000 0.658 139 V HN -0.284 7.812 8.190 -0.003 0.093 0.452 140 E N -0.771 119.431 120.200 0.004 0.000 2.110 140 E HA -0.409 nan 4.350 nan 0.000 0.193 140 E C 2.332 178.920 176.600 -0.019 0.000 0.988 140 E CA 3.206 59.603 56.400 -0.004 0.000 0.804 140 E CB -0.478 29.218 29.700 -0.007 0.000 0.745 140 E HN 0.185 8.547 8.360 0.004 0.000 0.458 141 A N -0.900 121.919 122.820 -0.002 0.000 1.902 141 A HA -0.233 nan 4.320 nan 0.000 0.217 141 A C 1.865 179.480 177.584 0.052 0.000 1.181 141 A CA 2.727 54.766 52.037 0.003 0.000 0.623 141 A CB -0.634 18.405 19.000 0.065 0.000 0.818 141 A HN -0.304 7.767 8.150 0.008 0.084 0.443 142 M N -2.041 117.623 119.600 0.106 0.000 2.086 142 M HA -0.436 nan 4.480 nan 0.000 0.261 142 M C 2.578 178.954 176.300 0.127 0.000 1.067 142 M CA 3.776 59.180 55.300 0.173 0.000 1.116 142 M CB -0.071 32.516 32.600 -0.022 0.000 1.348 142 M HN -0.165 8.076 8.290 0.058 0.083 0.407 143 E N -1.372 118.841 120.200 0.022 0.000 2.136 143 E HA -0.434 nan 4.350 nan 0.000 0.208 143 E C 2.537 179.120 176.600 -0.029 0.000 1.035 143 E CA 3.889 60.292 56.400 0.004 0.000 0.838 143 E CB -0.690 29.006 29.700 -0.006 0.000 0.748 143 E HN 0.064 8.429 8.360 0.008 0.000 0.459 144 R N -2.071 118.342 120.500 -0.143 0.000 2.159 144 R HA -0.236 nan 4.340 nan 0.000 0.237 144 R C 1.965 178.071 176.300 -0.324 0.000 1.131 144 R CA 2.371 58.296 56.100 -0.292 0.000 0.982 144 R CB -0.262 29.755 30.300 -0.472 0.000 0.868 144 R HN -0.586 7.574 8.270 -0.138 0.027 0.453 145 F N -3.357 116.595 119.950 0.003 0.000 2.811 145 F HA 0.035 nan 4.527 nan 0.000 0.301 145 F C -0.258 175.552 175.800 0.015 0.000 1.151 145 F CA 0.276 58.282 58.000 0.010 0.000 1.412 145 F CB -0.312 38.693 39.000 0.009 0.000 1.113 145 F HN -0.151 7.997 8.300 -0.019 0.141 0.579 146 G N -1.628 107.253 108.800 0.135 0.000 2.552 146 G HA2 0.450 nan 3.960 nan 0.000 0.318 146 G HA3 0.450 nan 3.960 nan 0.000 0.318 146 G C -1.759 173.182 174.900 0.069 0.000 1.240 146 G CA -1.291 43.869 45.100 0.099 0.000 1.002 146 G HN -0.355 7.815 8.290 0.084 0.170 0.493 147 S N -2.118 113.621 115.700 0.064 0.000 2.704 147 S HA 0.333 nan 4.470 nan 0.000 0.296 147 S C 0.558 175.191 174.600 0.055 0.000 1.138 147 S CA -1.754 56.477 58.200 0.052 0.000 0.875 147 S CB 2.976 66.206 63.200 0.050 0.000 1.151 147 S HN -0.160 8.191 8.310 0.068 0.000 0.500 148 R N 1.295 121.821 120.500 0.044 0.000 2.159 148 R HA -0.200 nan 4.340 nan 0.000 0.237 148 R C -0.204 176.126 176.300 0.050 0.000 1.131 148 R CA 2.489 58.615 56.100 0.043 0.000 0.982 148 R CB -0.548 29.765 30.300 0.023 0.000 0.868 148 R HN 0.797 9.088 8.270 0.035 0.000 0.453 149 N N -5.737 112.992 118.700 0.047 0.000 2.230 149 N HA 0.027 nan 4.740 nan 0.000 0.202 149 N C 0.260 175.806 175.510 0.060 0.000 1.119 149 N CA -0.306 52.773 53.050 0.049 0.000 0.851 149 N CB 0.057 38.566 38.487 0.038 0.000 0.990 149 N HN -0.405 7.970 8.380 0.044 0.032 0.497 150 G N 0.635 109.474 108.800 0.065 0.000 2.253 150 G HA2 -0.432 nan 3.960 nan 0.000 0.251 150 G HA3 -0.432 nan 3.960 nan 0.000 0.251 150 G C -0.597 174.337 174.900 0.057 0.000 0.998 150 G CA 0.371 45.506 45.100 0.058 0.000 0.621 150 G HN 0.206 8.355 8.290 0.067 0.181 0.524 151 K N 2.756 123.194 120.400 0.063 0.000 2.355 151 K HA 0.048 nan 4.320 nan 0.000 0.270 151 K C -0.906 175.739 176.600 0.077 0.000 1.003 151 K CA 0.421 56.749 56.287 0.068 0.000 0.957 151 K CB 0.719 33.255 32.500 0.060 0.000 0.939 151 K HN -0.608 7.608 8.250 0.059 0.069 0.482 152 T N -3.277 111.328 114.554 0.084 0.000 2.925 152 T HA 0.498 nan 4.350 nan 0.000 0.285 152 T C 0.481 175.238 174.700 0.095 0.000 1.021 152 T CA -2.210 59.951 62.100 0.102 0.000 1.042 152 T CB 1.365 70.294 68.868 0.102 0.000 1.037 152 T HN 0.206 8.495 8.240 0.081 0.000 0.481 153 S N 0.063 115.841 115.700 0.130 0.000 2.496 153 S HA -0.106 nan 4.470 nan 0.000 0.224 153 S C 0.185 174.824 174.600 0.065 0.000 0.996 153 S CA 1.410 59.681 58.200 0.117 0.000 0.927 153 S CB 0.705 64.014 63.200 0.180 0.000 0.774 153 S HN 0.565 8.987 8.310 0.186 0.000 0.524 154 K N -0.748 119.652 120.400 0.000 0.000 2.508 154 K HA 0.303 nan 4.320 nan 0.000 0.260 154 K C -2.213 174.321 176.600 -0.110 0.000 0.949 154 K CA -1.416 54.798 56.287 -0.122 0.000 0.834 154 K CB 3.177 35.450 32.500 -0.378 0.000 1.365 154 K HN -0.796 7.425 8.250 0.028 0.047 0.437 155 K N 3.514 123.861 120.400 -0.088 0.000 2.338 155 K HA 0.001 nan 4.320 nan 0.000 0.290 155 K C -0.953 175.612 176.600 -0.059 0.000 1.069 155 K CA -0.172 56.092 56.287 -0.039 0.000 0.941 155 K CB 0.458 32.944 32.500 -0.024 0.000 1.023 155 K HN 0.311 8.847 8.250 -0.093 -0.341 0.477 156 I N 7.735 128.306 120.570 0.002 0.000 2.304 156 I HA 0.375 nan 4.170 nan 0.000 0.291 156 I C -1.080 175.138 176.117 0.169 0.000 1.018 156 I CA -1.795 59.527 61.300 0.036 0.000 1.260 156 I CB -0.945 37.090 38.000 0.058 0.000 1.390 156 I HN 0.206 8.445 8.210 0.049 0.000 0.475 157 T N 8.919 123.550 114.554 0.128 0.000 2.893 157 T HA 0.632 nan 4.350 nan 0.000 0.291 157 T C -1.141 173.640 174.700 0.135 0.000 1.028 157 T CA -0.849 61.328 62.100 0.127 0.000 0.995 157 T CB 3.273 72.172 68.868 0.053 0.000 1.051 157 T HN 0.706 8.989 8.240 0.071 0.000 0.470 158 I N 4.692 125.310 120.570 0.079 0.000 2.260 158 I HA 0.174 nan 4.170 nan 0.000 0.297 158 I C -0.661 175.467 176.117 0.017 0.000 1.143 158 I CA -0.415 60.886 61.300 0.002 0.000 1.271 158 I CB -0.867 36.968 38.000 -0.276 0.000 1.461 158 I HN 0.741 8.978 8.210 0.046 0.000 0.530 159 A N 9.425 132.285 122.820 0.066 0.000 1.902 159 A HA -0.210 nan 4.320 nan 0.000 0.217 159 A C -0.446 177.181 177.584 0.072 0.000 1.181 159 A CA 2.424 54.499 52.037 0.064 0.000 0.623 159 A CB 0.213 19.259 19.000 0.078 0.000 0.818 159 A HN 0.762 8.969 8.150 0.095 0.000 0.443 160 D N -6.818 113.650 120.400 0.113 0.000 2.599 160 D HA 0.209 nan 4.640 nan 0.000 0.252 160 D C -2.776 173.586 176.300 0.102 0.000 1.232 160 D CA -0.641 53.438 54.000 0.131 0.000 0.819 160 D CB 3.427 44.365 40.800 0.229 0.000 1.401 160 D HN -0.677 7.776 8.370 0.139 0.000 0.429 161 C N -1.585 117.665 119.300 -0.083 0.000 3.241 161 C HA 0.880 nan 4.460 nan 0.000 0.348 161 C C -1.389 173.199 174.990 -0.670 0.000 1.180 161 C CA -2.358 56.368 59.018 -0.487 0.000 1.273 161 C CB 3.509 31.212 27.740 -0.062 0.000 1.620 161 C HN 0.269 8.480 8.230 -0.032 0.000 0.510 162 G N -0.751 107.359 108.800 -1.151 0.000 2.489 162 G HA2 0.278 nan 3.960 nan 0.000 0.305 162 G HA3 0.278 nan 3.960 nan 0.000 0.305 162 G C -3.484 171.296 174.900 -0.201 0.000 1.311 162 G CA 0.329 45.200 45.100 -0.382 0.000 0.813 162 G HN -0.296 6.905 8.290 -1.816 0.000 0.480 163 Q N -0.898 118.922 119.800 0.032 0.000 2.214 163 Q HA 0.607 nan 4.340 nan 0.000 0.251 163 Q C -0.702 175.417 176.000 0.198 0.000 0.936 163 Q CA -0.944 54.914 55.803 0.092 0.000 0.894 163 Q CB 1.702 30.465 28.738 0.041 0.000 1.252 163 Q HN -0.098 8.199 8.270 0.045 0.000 0.448 164 L N 3.849 125.179 121.223 0.179 0.000 2.519 164 L HA 0.313 nan 4.340 nan 0.000 0.194 164 L C -0.205 176.712 176.870 0.078 0.000 1.072 164 L CA 0.828 55.753 54.840 0.143 0.000 0.845 164 L CB 2.013 44.154 42.059 0.135 0.000 1.138 164 L HN 0.725 9.040 8.230 0.141 0.000 0.487 165 E N 0.000 120.240 120.200 0.067 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.426 56.400 0.044 0.000 0.976 165 E CB 0.000 29.721 29.700 0.034 0.000 0.812 165 E HN 0.000 8.407 8.360 0.078 0.000 0.440