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 3ofo_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 M N 2.044 121.642 119.600 -0.004 0.000 2.324 2 M HA -0.267 4.213 4.480 0.000 0.000 0.255 2 M C 1.897 178.194 176.300 -0.005 0.000 1.088 2 M CA 1.842 57.139 55.300 -0.003 0.000 1.048 2 M CB -0.717 31.882 32.600 -0.002 0.000 1.383 2 M HN 0.686 nan 8.290 nan 0.000 0.418 3 Q N 0.296 120.093 119.800 -0.006 0.000 2.242 3 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 3 Q C 0.393 176.387 176.000 -0.009 0.000 0.992 3 Q CA 1.164 56.963 55.803 -0.007 0.000 0.889 3 Q CB -0.304 28.429 28.738 -0.008 0.000 0.913 3 Q HN 0.444 nan 8.270 nan 0.000 0.422 4 D N -1.205 119.188 120.400 -0.012 0.000 2.389 4 D HA 0.114 4.754 4.640 0.000 0.000 0.256 4 D C -2.020 174.271 176.300 -0.014 0.000 1.239 4 D CA -2.209 51.782 54.000 -0.015 0.000 0.925 4 D CB 1.393 42.179 40.800 -0.022 0.000 1.145 4 D HN -0.135 nan 8.370 nan 0.000 0.542 5 P HA 0.002 nan 4.420 nan 0.000 0.226 5 P C 1.538 178.831 177.300 -0.011 0.000 1.161 5 P CA -0.020 63.075 63.100 -0.008 0.000 0.804 5 P CB 0.917 32.615 31.700 -0.004 0.000 0.829 6 I N 1.277 121.837 120.570 -0.016 0.000 2.202 6 I HA -0.141 4.029 4.170 0.000 0.000 0.242 6 I C 2.546 178.645 176.117 -0.030 0.000 1.091 6 I CA 1.440 62.726 61.300 -0.022 0.000 1.368 6 I CB -1.867 36.116 38.000 -0.028 0.000 1.058 6 I HN -0.073 nan 8.210 nan 0.000 0.410 7 A N 0.111 122.911 122.820 -0.034 0.000 2.125 7 A HA -0.224 4.096 4.320 0.000 0.000 0.219 7 A C 2.086 179.653 177.584 -0.027 0.000 1.156 7 A CA 1.621 53.636 52.037 -0.037 0.000 0.671 7 A CB -0.578 18.399 19.000 -0.038 0.000 0.794 7 A HN 0.467 nan 8.150 nan 0.000 0.459 8 D N -0.569 119.819 120.400 -0.020 0.000 2.083 8 D HA -0.173 4.467 4.640 0.000 0.000 0.199 8 D C 1.959 178.252 176.300 -0.013 0.000 0.980 8 D CA 1.508 55.501 54.000 -0.013 0.000 0.851 8 D CB -0.322 40.474 40.800 -0.008 0.000 0.997 8 D HN 0.358 nan 8.370 nan 0.000 0.449 9 M N 0.575 120.168 119.600 -0.010 0.000 2.270 9 M HA -0.290 4.190 4.480 0.000 0.000 0.254 9 M C 2.469 178.759 176.300 -0.017 0.000 1.072 9 M CA 1.651 56.946 55.300 -0.008 0.000 1.077 9 M CB -0.456 32.140 32.600 -0.007 0.000 1.288 9 M HN 0.127 nan 8.290 nan 0.000 0.424 10 L N -0.986 120.219 121.223 -0.029 0.000 2.021 10 L HA -0.300 4.040 4.340 0.000 0.000 0.215 10 L C 2.348 179.196 176.870 -0.036 0.000 1.074 10 L CA 2.231 57.046 54.840 -0.042 0.000 0.760 10 L CB -1.048 40.980 42.059 -0.052 0.000 0.889 10 L HN 0.463 nan 8.230 nan 0.000 0.433 11 T N -1.493 113.046 114.554 -0.026 0.000 2.770 11 T HA -0.144 4.206 4.350 0.000 0.000 0.258 11 T C 1.993 176.686 174.700 -0.011 0.000 1.039 11 T CA 0.787 62.876 62.100 -0.019 0.000 1.143 11 T CB -0.096 68.763 68.868 -0.015 0.000 0.866 11 T HN 0.183 nan 8.240 nan 0.000 0.428 12 R N 0.325 120.821 120.500 -0.006 0.000 2.153 12 R HA -0.115 4.225 4.340 0.000 0.000 0.252 12 R C 2.277 178.580 176.300 0.004 0.000 1.158 12 R CA 1.427 57.528 56.100 0.002 0.000 0.975 12 R CB -0.501 29.801 30.300 0.005 0.000 0.871 12 R HN 0.426 nan 8.270 nan 0.000 0.450 13 I N -0.461 120.106 120.570 -0.005 0.000 2.090 13 I HA -0.333 3.837 4.170 0.000 0.000 0.236 13 I C 2.689 178.796 176.117 -0.017 0.000 1.064 13 I CA 1.499 62.792 61.300 -0.011 0.000 1.324 13 I CB -0.359 37.624 38.000 -0.028 0.000 1.044 13 I HN 0.218 nan 8.210 nan 0.000 0.399 14 R N 1.256 121.740 120.500 -0.026 0.000 2.096 14 R HA -0.228 4.112 4.340 0.000 0.000 0.240 14 R C 1.889 178.185 176.300 -0.007 0.000 1.139 14 R CA 2.478 58.562 56.100 -0.026 0.000 0.952 14 R CB -0.283 30.000 30.300 -0.029 0.000 0.854 14 R HN 0.336 nan 8.270 nan 0.000 0.436 15 N N -0.511 118.190 118.700 0.002 0.000 2.396 15 N HA -0.022 4.718 4.740 0.000 0.000 0.180 15 N C 1.403 176.930 175.510 0.029 0.000 1.028 15 N CA 1.091 54.150 53.050 0.014 0.000 0.893 15 N CB -0.155 38.340 38.487 0.012 0.000 0.967 15 N HN 0.422 nan 8.380 nan 0.000 0.440 16 G N 0.661 109.479 108.800 0.029 0.000 2.434 16 G HA2 -0.242 3.718 3.960 0.000 0.000 0.214 16 G HA3 -0.242 3.718 3.960 0.000 0.000 0.214 16 G C 1.379 176.330 174.900 0.086 0.000 1.202 16 G CA 0.446 45.578 45.100 0.053 0.000 0.788 16 G HN 0.187 nan 8.290 nan 0.000 0.539 17 Q N 0.627 120.450 119.800 0.039 0.000 2.077 17 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 17 Q C 3.048 179.107 176.000 0.097 0.000 0.989 17 Q CA 1.564 57.378 55.803 0.017 0.000 0.853 17 Q CB -0.890 27.790 28.738 -0.096 0.000 0.907 17 Q HN 0.417 nan 8.270 nan 0.000 0.418 18 A N 1.458 124.313 122.820 0.058 0.000 1.909 18 A HA -0.241 4.079 4.320 0.000 0.000 0.221 18 A C 2.151 179.786 177.584 0.086 0.000 1.223 18 A CA 2.475 54.549 52.037 0.062 0.000 0.658 18 A CB -0.801 18.221 19.000 0.038 0.000 0.831 18 A HN 0.425 nan 8.150 nan 0.000 0.462 19 A N -1.428 121.446 122.820 0.090 0.000 2.302 19 A HA 0.262 4.582 4.320 0.000 0.000 0.219 19 A C 0.708 178.354 177.584 0.103 0.000 1.243 19 A CA 0.501 52.586 52.037 0.080 0.000 0.856 19 A CB -1.028 18.007 19.000 0.059 0.000 0.893 19 A HN 0.696 nan 8.150 nan 0.000 0.491 20 N N -0.336 118.480 118.700 0.193 0.000 2.701 20 N HA -0.153 4.587 4.740 0.000 0.000 0.250 20 N C -0.390 175.180 175.510 0.101 0.000 1.046 20 N CA 0.412 53.592 53.050 0.216 0.000 0.733 20 N CB -0.456 38.044 38.487 0.021 0.000 0.973 20 N HN 0.266 nan 8.380 nan 0.000 0.541 21 K N 0.837 121.355 120.400 0.197 0.000 2.312 21 K HA 0.288 4.608 4.320 0.000 0.000 0.287 21 K C 0.931 177.648 176.600 0.194 0.000 1.062 21 K CA 0.227 56.591 56.287 0.127 0.000 0.934 21 K CB 1.137 33.696 32.500 0.100 0.000 1.027 21 K HN 0.246 nan 8.250 nan 0.000 0.478 22 A N 3.729 126.611 122.820 0.102 0.000 1.898 22 A HA 0.033 4.353 4.320 0.000 0.000 0.216 22 A C 0.832 178.496 177.584 0.134 0.000 1.181 22 A CA 1.550 53.668 52.037 0.135 0.000 0.620 22 A CB -0.018 19.004 19.000 0.038 0.000 0.819 22 A HN 0.676 nan 8.150 nan 0.000 0.442 23 A N -1.450 121.421 122.820 0.084 0.000 2.337 23 A HA 0.667 4.987 4.320 0.000 0.000 0.331 23 A C -0.972 176.646 177.584 0.056 0.000 1.137 23 A CA -0.455 51.620 52.037 0.063 0.000 0.807 23 A CB 1.662 20.684 19.000 0.038 0.000 1.250 23 A HN 0.599 nan 8.150 nan 0.000 0.468 24 V N 1.229 121.171 119.914 0.047 0.000 2.711 24 V HA 0.603 4.723 4.120 0.000 0.000 0.304 24 V C 0.081 176.192 176.094 0.029 0.000 1.097 24 V CA 0.176 62.499 62.300 0.038 0.000 0.906 24 V CB 2.331 34.178 31.823 0.041 0.000 1.015 24 V HN 1.358 nan 8.190 nan 0.000 0.427 25 T N 2.973 117.541 114.554 0.022 0.000 2.905 25 T HA 0.978 5.328 4.350 0.000 0.000 0.283 25 T C -0.554 174.156 174.700 0.017 0.000 1.031 25 T CA -0.712 61.398 62.100 0.018 0.000 1.002 25 T CB 2.157 71.032 68.868 0.013 0.000 1.200 25 T HN 1.422 nan 8.240 nan 0.000 0.560 26 M N -2.240 117.369 119.600 0.015 0.000 2.868 26 M HA 0.377 4.857 4.480 0.000 0.000 0.252 26 M C -3.473 172.835 176.300 0.013 0.000 0.874 26 M CA -1.379 53.929 55.300 0.013 0.000 0.827 26 M CB 0.427 33.035 32.600 0.014 0.000 1.697 26 M HN 0.352 nan 8.290 nan 0.000 0.585 27 P HA 0.141 nan 4.420 nan 0.000 0.264 27 P C -0.727 176.581 177.300 0.014 0.000 1.183 27 P CA 0.303 63.410 63.100 0.011 0.000 0.763 27 P CB 0.936 32.641 31.700 0.008 0.000 0.807 28 S N 2.173 117.884 115.700 0.018 0.000 2.654 28 S HA 0.634 5.104 4.470 0.000 0.000 0.283 28 S C -0.403 174.209 174.600 0.021 0.000 1.180 28 S CA -0.366 57.848 58.200 0.024 0.000 1.021 28 S CB 0.426 63.645 63.200 0.032 0.000 1.018 28 S HN 0.395 nan 8.310 nan 0.000 0.532 29 S N 2.138 117.851 115.700 0.022 0.000 2.549 29 S HA 0.465 4.935 4.470 0.000 0.000 0.280 29 S C 0.585 175.198 174.600 0.021 0.000 1.109 29 S CA -0.750 57.461 58.200 0.018 0.000 0.905 29 S CB 1.231 64.438 63.200 0.012 0.000 1.081 29 S HN 0.677 nan 8.310 nan 0.000 0.477 30 K N 1.829 122.240 120.400 0.018 0.000 2.059 30 K HA -0.113 4.207 4.320 0.000 0.000 0.212 30 K C 1.852 178.459 176.600 0.012 0.000 1.050 30 K CA 1.646 57.943 56.287 0.017 0.000 0.927 30 K CB -1.056 31.452 32.500 0.012 0.000 0.714 30 K HN 0.620 nan 8.250 nan 0.000 0.447 31 L N 1.843 123.071 121.223 0.009 0.000 1.994 31 L HA -0.166 4.174 4.340 0.000 0.000 0.208 31 L C 1.964 178.838 176.870 0.006 0.000 1.071 31 L CA 1.918 56.761 54.840 0.005 0.000 0.745 31 L CB -0.665 41.397 42.059 0.004 0.000 0.892 31 L HN 0.073 nan 8.230 nan 0.000 0.431 32 K N -0.791 119.615 120.400 0.010 0.000 2.077 32 K HA -0.227 4.093 4.320 0.000 0.000 0.213 32 K C 2.028 178.642 176.600 0.023 0.000 1.051 32 K CA 2.061 58.356 56.287 0.015 0.000 0.929 32 K CB -0.699 31.813 32.500 0.020 0.000 0.715 32 K HN 0.325 nan 8.250 nan 0.000 0.451 33 V N 1.218 121.150 119.914 0.030 0.000 2.255 33 V HA -0.314 3.806 4.120 0.000 0.000 0.247 33 V C 2.395 178.490 176.094 0.003 0.000 1.051 33 V CA 2.125 64.448 62.300 0.039 0.000 1.018 33 V CB -0.722 31.128 31.823 0.046 0.000 0.641 33 V HN 0.443 nan 8.190 nan 0.000 0.445 34 A N -0.340 122.476 122.820 -0.007 0.000 1.948 34 A HA -0.231 4.089 4.320 0.000 0.000 0.220 34 A C 2.107 179.680 177.584 -0.020 0.000 1.177 34 A CA 2.308 54.331 52.037 -0.022 0.000 0.636 34 A CB -0.569 18.423 19.000 -0.014 0.000 0.815 34 A HN 0.585 nan 8.150 nan 0.000 0.449 35 I N -0.709 119.857 120.570 -0.007 0.000 2.193 35 I HA -0.191 3.979 4.170 0.000 0.000 0.240 35 I C 2.998 179.118 176.117 0.006 0.000 1.084 35 I CA 0.965 62.263 61.300 -0.003 0.000 1.365 35 I CB -0.746 37.251 38.000 -0.006 0.000 1.064 35 I HN 0.333 nan 8.210 nan 0.000 0.410 36 A N 1.511 124.343 122.820 0.019 0.000 1.948 36 A HA -0.311 4.009 4.320 0.000 0.000 0.220 36 A C 2.159 179.754 177.584 0.019 0.000 1.177 36 A CA 2.383 54.447 52.037 0.046 0.000 0.636 36 A CB -1.018 18.038 19.000 0.093 0.000 0.815 36 A HN 0.548 nan 8.150 nan 0.000 0.449 37 N N 0.542 119.214 118.700 -0.046 0.000 2.018 37 N HA -0.169 4.571 4.740 0.000 0.000 0.196 37 N C 1.693 177.173 175.510 -0.050 0.000 1.043 37 N CA 2.337 55.315 53.050 -0.119 0.000 0.856 37 N CB -0.683 37.716 38.487 -0.148 0.000 1.042 37 N HN 0.228 nan 8.380 nan 0.000 0.423 38 V N 1.849 121.755 119.914 -0.013 0.000 2.233 38 V HA -0.234 3.886 4.120 0.000 0.000 0.247 38 V C 2.679 178.821 176.094 0.081 0.000 1.050 38 V CA 1.634 63.949 62.300 0.026 0.000 1.010 38 V CB -0.720 31.123 31.823 0.034 0.000 0.637 38 V HN 0.304 nan 8.190 nan 0.000 0.444 39 L N -0.093 121.187 121.223 0.094 0.000 2.103 39 L HA -0.315 4.025 4.340 0.000 0.000 0.215 39 L C 2.499 179.477 176.870 0.180 0.000 1.080 39 L CA 2.371 57.310 54.840 0.166 0.000 0.764 39 L CB -0.689 41.425 42.059 0.093 0.000 0.890 39 L HN 0.411 nan 8.230 nan 0.000 0.435 40 K N 0.467 120.926 120.400 0.099 0.000 1.974 40 K HA -0.209 4.111 4.320 0.000 0.000 0.211 40 K C 1.886 178.508 176.600 0.037 0.000 1.039 40 K CA 1.371 57.705 56.287 0.077 0.000 0.947 40 K CB -0.150 32.389 32.500 0.064 0.000 0.735 40 K HN -0.095 nan 8.250 nan 0.000 0.441 41 E N 0.845 121.050 120.200 0.009 0.000 2.533 41 E HA -0.112 4.238 4.350 0.000 0.000 0.203 41 E C 0.278 176.863 176.600 -0.025 0.000 1.101 41 E CA 0.650 57.041 56.400 -0.015 0.000 0.894 41 E CB 0.056 29.739 29.700 -0.029 0.000 0.843 41 E HN 0.281 nan 8.360 nan 0.000 0.552 42 E N -1.513 118.679 120.200 -0.014 0.000 2.548 42 E HA 0.208 4.558 4.350 0.000 0.000 0.206 42 E C 0.971 177.383 176.600 -0.314 0.000 1.005 42 E CA 0.337 56.685 56.400 -0.086 0.000 0.951 42 E CB 0.646 30.388 29.700 0.071 0.000 1.035 42 E HN 0.252 nan 8.360 nan 0.000 0.470 43 G N 0.921 109.597 108.800 -0.208 0.000 2.199 43 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 43 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 43 G C 0.798 175.556 174.900 -0.237 0.000 0.982 43 G CA 0.283 45.228 45.100 -0.259 0.000 0.632 43 G HN 0.295 nan 8.290 nan 0.000 0.529 44 F N 1.159 121.093 119.950 -0.027 0.000 2.456 44 F HA 0.380 4.907 4.527 0.000 0.000 0.298 44 F C 1.708 177.493 175.800 -0.025 0.000 1.104 44 F CA 1.176 59.157 58.000 -0.032 0.000 1.435 44 F CB 0.079 39.063 39.000 -0.027 0.000 1.078 44 F HN 0.500 nan 8.300 nan 0.000 0.546 45 I N -4.560 116.102 120.570 0.153 0.000 3.102 45 I HA 0.372 4.542 4.170 0.000 0.000 0.310 45 I C 0.682 176.855 176.117 0.093 0.000 1.246 45 I CA -0.871 60.494 61.300 0.109 0.000 0.979 45 I CB 1.874 39.940 38.000 0.110 0.000 1.267 45 I HN -0.278 nan 8.210 nan 0.000 0.451 46 E N 1.178 121.434 120.200 0.093 0.000 2.107 46 E HA -0.081 4.269 4.350 0.000 0.000 0.191 46 E C -0.611 176.060 176.600 0.119 0.000 0.982 46 E CA 1.630 58.085 56.400 0.091 0.000 0.809 46 E CB 0.340 30.090 29.700 0.084 0.000 0.756 46 E HN 0.869 nan 8.360 nan 0.000 0.459 47 D N -2.125 118.362 120.400 0.144 0.000 3.072 47 D HA -0.087 4.553 4.640 0.000 0.000 0.282 47 D C 0.161 176.622 176.300 0.268 0.000 1.110 47 D CA -0.365 53.791 54.000 0.260 0.000 0.723 47 D CB -0.491 40.498 40.800 0.315 0.000 1.350 47 D HN -0.034 nan 8.370 nan 0.000 0.451 48 F N 0.450 120.416 119.950 0.026 0.000 1.915 48 F HA 0.509 5.035 4.527 -0.000 0.000 0.212 48 F C 0.630 176.442 175.800 0.020 0.000 0.926 48 F CA -0.028 57.985 58.000 0.022 0.000 1.190 48 F CB -0.763 38.249 39.000 0.019 0.000 2.015 48 F HN 0.743 nan 8.300 nan 0.000 0.536 49 K N -0.982 119.116 120.400 -0.504 0.000 1.461 49 K HA 0.178 4.498 4.320 0.000 0.000 1.052 49 K C -2.059 174.460 176.600 -0.135 0.000 0.705 49 K CA 0.279 56.291 56.287 -0.460 0.000 0.816 49 K CB -0.562 31.746 32.500 -0.320 0.000 3.516 49 K HN 0.792 nan 8.250 nan 0.000 0.102 50 V N 3.565 123.428 119.914 -0.085 0.000 2.289 50 V HA 0.334 4.454 4.120 0.000 0.000 0.272 50 V C -0.632 175.449 176.094 -0.022 0.000 1.026 50 V CA -0.254 62.039 62.300 -0.011 0.000 0.807 50 V CB 1.183 33.032 31.823 0.044 0.000 1.044 50 V HN 0.629 nan 8.190 nan 0.000 0.443 51 E N 5.013 125.197 120.200 -0.026 0.000 2.122 51 E HA 0.605 4.955 4.350 0.000 0.000 0.288 51 E C 0.384 176.978 176.600 -0.010 0.000 1.260 51 E CA 0.398 56.784 56.400 -0.023 0.000 1.344 51 E CB 0.778 30.460 29.700 -0.029 0.000 1.337 51 E HN 0.907 nan 8.360 nan 0.000 0.484 52 G N 0.182 108.980 108.800 -0.003 0.000 2.718 52 G HA2 0.215 4.175 3.960 0.000 0.000 0.295 52 G HA3 0.215 4.175 3.960 0.000 0.000 0.295 52 G C -0.377 174.525 174.900 0.004 0.000 1.421 52 G CA -0.591 44.510 45.100 0.002 0.000 0.902 52 G HN 0.109 nan 8.290 nan 0.000 0.501 53 D N -0.109 120.293 120.400 0.004 0.000 2.725 53 D HA 0.035 4.675 4.640 0.000 0.000 0.269 53 D C 1.792 178.096 176.300 0.007 0.000 1.018 53 D CA 1.326 55.329 54.000 0.005 0.000 0.956 53 D CB 0.858 41.660 40.800 0.003 0.000 1.141 53 D HN 0.442 nan 8.370 nan 0.000 0.478 54 T N -0.247 114.310 114.554 0.006 0.000 3.026 54 T HA 0.092 4.442 4.350 0.000 0.000 0.245 54 T C 0.263 174.967 174.700 0.007 0.000 1.004 54 T CA 0.097 62.201 62.100 0.006 0.000 1.069 54 T CB 0.335 69.206 68.868 0.005 0.000 1.005 54 T HN -0.176 nan 8.240 nan 0.000 0.472 55 K N 2.760 123.163 120.400 0.006 0.000 2.526 55 K HA 0.388 4.708 4.320 0.000 0.000 0.214 55 K C -2.846 173.758 176.600 0.008 0.000 1.088 55 K CA -1.783 54.508 56.287 0.006 0.000 1.058 55 K CB 1.332 33.835 32.500 0.005 0.000 1.653 55 K HN 0.250 nan 8.250 nan 0.000 0.521 56 P HA -0.095 nan 4.420 nan 0.000 0.258 56 P C -0.650 176.657 177.300 0.012 0.000 1.187 56 P CA 0.147 63.254 63.100 0.012 0.000 0.767 56 P CB 0.488 32.198 31.700 0.018 0.000 0.770 57 E N 3.388 123.594 120.200 0.010 0.000 2.081 57 E HA 0.226 4.576 4.350 0.000 0.000 0.276 57 E C -0.690 175.917 176.600 0.012 0.000 0.950 57 E CA -0.528 55.877 56.400 0.009 0.000 0.776 57 E CB 0.232 29.935 29.700 0.005 0.000 1.094 57 E HN 0.305 nan 8.360 nan 0.000 0.402 58 L N 3.986 125.221 121.223 0.020 0.000 2.367 58 L HA 0.335 4.675 4.340 0.000 0.000 0.275 58 L C -0.474 176.410 176.870 0.024 0.000 1.129 58 L CA 0.184 55.042 54.840 0.030 0.000 0.839 58 L CB 1.047 43.133 42.059 0.045 0.000 1.133 58 L HN 0.645 nan 8.230 nan 0.000 0.453 59 E N 6.179 126.389 120.200 0.016 0.000 2.191 59 E HA 0.388 4.738 4.350 0.000 0.000 0.263 59 E C -1.743 174.870 176.600 0.022 0.000 0.881 59 E CA -0.596 55.810 56.400 0.009 0.000 0.757 59 E CB 1.697 31.388 29.700 -0.015 0.000 1.147 59 E HN 0.643 nan 8.360 nan 0.000 0.414 60 L N 2.526 123.772 121.223 0.038 0.000 2.334 60 L HA 0.475 4.815 4.340 0.000 0.000 0.273 60 L C -0.042 176.861 176.870 0.055 0.000 1.013 60 L CA -0.754 54.121 54.840 0.059 0.000 0.816 60 L CB 2.157 44.255 42.059 0.066 0.000 1.278 60 L HN 0.436 nan 8.230 nan 0.000 0.431 61 T N 3.292 117.886 114.554 0.067 0.000 2.756 61 T HA 0.413 4.763 4.350 0.000 0.000 0.290 61 T C 0.068 174.824 174.700 0.092 0.000 0.985 61 T CA -0.643 61.501 62.100 0.073 0.000 0.955 61 T CB 0.982 69.887 68.868 0.062 0.000 0.930 61 T HN 0.116 nan 8.240 nan 0.000 0.451 62 L N 2.899 124.189 121.223 0.111 0.000 2.475 62 L HA 0.489 4.829 4.340 0.000 0.000 0.250 62 L C 0.707 177.654 176.870 0.128 0.000 1.224 62 L CA 0.226 55.125 54.840 0.098 0.000 0.821 62 L CB 0.083 42.214 42.059 0.120 0.000 1.141 62 L HN 0.637 nan 8.230 nan 0.000 0.494 63 K N 0.442 120.847 120.400 0.008 0.000 2.435 63 K HA 0.608 4.928 4.320 0.000 0.000 0.251 63 K C -1.802 174.726 176.600 -0.119 0.000 0.954 63 K CA -0.617 55.715 56.287 0.074 0.000 0.820 63 K CB 2.348 34.881 32.500 0.056 0.000 1.292 63 K HN 0.207 nan 8.250 nan 0.000 0.436 64 Y N 0.260 120.632 120.300 0.119 0.000 2.504 64 Y HA 0.330 4.880 4.550 -0.000 0.000 0.344 64 Y C -0.364 175.672 175.900 0.226 0.000 1.023 64 Y CA -0.932 57.251 58.100 0.139 0.000 1.020 64 Y CB 1.155 39.669 38.460 0.090 0.000 1.282 64 Y HN 0.555 nan 8.280 nan 0.000 0.454 65 F N 0.580 120.622 119.950 0.154 0.000 2.418 65 F HA 0.304 4.831 4.527 0.000 0.000 0.185 65 F C 1.336 177.191 175.800 0.091 0.000 1.209 65 F CA 0.298 58.355 58.000 0.095 0.000 1.116 65 F CB -0.351 38.681 39.000 0.053 0.000 1.557 65 F HN 0.485 nan 8.300 nan 0.000 0.524 66 Q N 0.303 120.101 119.800 -0.004 0.000 1.297 66 Q HA 0.117 4.457 4.340 0.000 0.000 0.859 66 Q C 1.592 177.606 176.000 0.024 0.000 0.900 66 Q CA 1.463 57.216 55.803 -0.083 0.000 0.846 66 Q CB -1.233 27.504 28.738 -0.000 0.000 2.187 66 Q HN 0.635 nan 8.270 nan 0.000 0.190 67 G N -0.142 108.681 108.800 0.039 0.000 3.061 67 G HA2 0.026 3.986 3.960 0.000 0.000 0.208 67 G HA3 0.026 3.986 3.960 0.000 0.000 0.208 67 G C 0.115 175.080 174.900 0.108 0.000 1.175 67 G CA 0.173 45.307 45.100 0.055 0.000 0.812 67 G HN -0.008 nan 8.290 nan 0.000 0.523 68 K N -0.966 119.525 120.400 0.153 0.000 2.378 68 K HA 0.700 5.020 4.320 0.000 0.000 0.244 68 K C -0.201 176.538 176.600 0.232 0.000 1.039 68 K CA -0.763 55.628 56.287 0.174 0.000 0.863 68 K CB 2.201 34.779 32.500 0.129 0.000 1.326 68 K HN 0.061 nan 8.250 nan 0.000 0.460 69 A N 0.336 123.223 122.820 0.111 0.000 2.274 69 A HA 0.348 4.668 4.320 0.000 0.000 0.297 69 A C 0.994 178.547 177.584 -0.051 0.000 1.191 69 A CA -0.394 51.551 52.037 -0.154 0.000 0.889 69 A CB 0.351 19.114 19.000 -0.395 0.000 1.294 69 A HN 0.383 nan 8.150 nan 0.000 0.506 70 V N -0.500 119.350 119.914 -0.107 0.000 2.599 70 V HA -0.020 4.100 4.120 0.000 0.000 0.245 70 V C 0.585 176.730 176.094 0.085 0.000 1.046 70 V CA 0.874 63.182 62.300 0.014 0.000 1.065 70 V CB -0.168 31.674 31.823 0.031 0.000 0.703 70 V HN 0.479 nan 8.190 nan 0.000 0.464 71 V N 1.440 121.367 119.914 0.023 0.000 2.338 71 V HA 0.168 4.288 4.120 0.000 0.000 0.255 71 V C 1.348 177.434 176.094 -0.012 0.000 1.082 71 V CA 0.082 62.384 62.300 0.002 0.000 0.951 71 V CB 0.463 32.237 31.823 -0.081 0.000 1.102 71 V HN 0.421 nan 8.190 nan 0.000 0.489 72 E N 3.304 123.516 120.200 0.020 0.000 2.150 72 E HA -0.073 4.277 4.350 0.000 0.000 0.193 72 E C 0.928 177.523 176.600 -0.009 0.000 0.985 72 E CA 1.106 57.515 56.400 0.015 0.000 0.814 72 E CB 0.297 30.017 29.700 0.033 0.000 0.752 72 E HN 0.910 nan 8.360 nan 0.000 0.466 73 S N -1.465 114.213 115.700 -0.036 0.000 2.567 73 S HA 0.504 4.974 4.470 0.000 0.000 0.270 73 S C -1.165 173.383 174.600 -0.087 0.000 1.152 73 S CA -0.964 57.210 58.200 -0.043 0.000 0.835 73 S CB 1.398 64.586 63.200 -0.020 0.000 1.115 73 S HN 0.093 nan 8.310 nan 0.000 0.459 74 I N 1.489 122.017 120.570 -0.069 0.000 2.678 74 I HA 0.334 4.504 4.170 0.000 0.000 0.269 74 I C -1.362 174.723 176.117 -0.054 0.000 1.323 74 I CA 0.106 61.351 61.300 -0.093 0.000 0.982 74 I CB 1.393 39.316 38.000 -0.127 0.000 1.321 74 I HN 0.683 nan 8.210 nan 0.000 0.519 75 Q N 4.527 124.316 119.800 -0.019 0.000 2.230 75 Q HA 0.463 4.803 4.340 0.000 0.000 0.248 75 Q C -0.067 175.891 176.000 -0.070 0.000 0.915 75 Q CA -0.431 55.362 55.803 -0.017 0.000 0.900 75 Q CB 1.942 30.704 28.738 0.041 0.000 1.229 75 Q HN 0.471 nan 8.270 nan 0.000 0.439 76 R N 0.938 121.387 120.500 -0.085 0.000 2.560 76 R HA 0.375 4.715 4.340 0.000 0.000 0.270 76 R C -0.012 176.178 176.300 -0.183 0.000 1.074 76 R CA 0.052 56.076 56.100 -0.128 0.000 1.140 76 R CB 0.716 30.961 30.300 -0.091 0.000 1.073 76 R HN 0.443 nan 8.270 nan 0.000 0.527 77 V N 0.239 120.003 119.914 -0.249 0.000 5.356 77 V HA 0.141 4.261 4.120 0.000 0.000 0.145 77 V C 0.361 176.333 176.094 -0.203 0.000 0.911 77 V CA -0.330 61.795 62.300 -0.290 0.000 1.415 77 V CB -0.438 31.077 31.823 -0.513 0.000 2.421 77 V HN 0.808 nan 8.190 nan 0.000 0.351 78 S N 2.023 117.592 115.700 -0.219 0.000 2.673 78 S HA 0.099 4.569 4.470 0.000 0.000 0.308 78 S C -0.060 174.451 174.600 -0.148 0.000 1.246 78 S CA 0.188 58.267 58.200 -0.201 0.000 1.077 78 S CB -0.512 62.546 63.200 -0.237 0.000 0.814 78 S HN 0.608 nan 8.310 nan 0.000 0.503 79 R N 4.363 124.787 120.500 -0.127 0.000 2.799 79 R HA 0.548 4.888 4.340 0.000 0.000 0.270 79 R C -2.438 173.819 176.300 -0.072 0.000 1.010 79 R CA -1.995 54.053 56.100 -0.087 0.000 0.916 79 R CB 0.379 30.633 30.300 -0.076 0.000 1.228 79 R HN 0.226 nan 8.270 nan 0.000 0.469 80 P HA -0.197 nan 4.420 nan 0.000 0.218 80 P C 0.930 178.211 177.300 -0.031 0.000 1.146 80 P CA 1.971 65.052 63.100 -0.031 0.000 0.813 80 P CB -0.007 31.681 31.700 -0.021 0.000 0.778 81 G N -0.631 108.147 108.800 -0.037 0.000 2.453 81 G HA2 0.039 3.999 3.960 0.000 0.000 0.215 81 G HA3 0.039 3.999 3.960 0.000 0.000 0.215 81 G C 0.621 175.496 174.900 -0.042 0.000 1.147 81 G CA 0.171 45.251 45.100 -0.033 0.000 0.802 81 G HN 0.295 nan 8.290 nan 0.000 0.535 82 L N 1.119 122.305 121.223 -0.062 0.000 2.573 82 L HA 0.495 4.835 4.340 0.000 0.000 0.260 82 L C -1.257 175.533 176.870 -0.135 0.000 0.997 82 L CA -0.637 54.154 54.840 -0.081 0.000 0.890 82 L CB 1.218 43.237 42.059 -0.066 0.000 1.179 82 L HN -0.084 nan 8.230 nan 0.000 0.439 83 R N 4.844 125.237 120.500 -0.177 0.000 2.390 83 R HA 0.572 4.912 4.340 0.000 0.000 0.291 83 R C -0.566 175.411 176.300 -0.538 0.000 1.070 83 R CA -0.584 55.313 56.100 -0.338 0.000 1.014 83 R CB 1.683 31.797 30.300 -0.309 0.000 1.007 83 R HN 0.473 nan 8.270 nan 0.000 0.466 84 I N 4.542 124.728 120.570 -0.640 0.000 2.439 84 I HA 0.303 4.473 4.170 0.000 0.000 0.283 84 I C -0.719 175.098 176.117 -0.499 0.000 1.023 84 I CA -1.089 59.915 61.300 -0.494 0.000 1.100 84 I CB 0.698 38.551 38.000 -0.245 0.000 1.238 84 I HN 0.467 nan 8.210 nan 0.000 0.445 85 Y N 4.395 124.686 120.300 -0.014 0.000 2.393 85 Y HA 0.676 5.226 4.550 -0.000 0.000 0.341 85 Y C 0.193 176.094 175.900 0.000 0.000 0.988 85 Y CA -1.031 57.063 58.100 -0.009 0.000 1.078 85 Y CB 2.035 40.490 38.460 -0.009 0.000 1.203 85 Y HN 0.332 nan 8.280 nan 0.000 0.453 86 K N 1.107 121.596 120.400 0.148 0.000 2.281 86 K HA 0.518 4.838 4.320 0.000 0.000 0.242 86 K C 0.397 177.044 176.600 0.080 0.000 0.971 86 K CA -0.929 55.415 56.287 0.095 0.000 0.834 86 K CB 1.547 34.091 32.500 0.072 0.000 1.181 86 K HN 0.577 nan 8.250 nan 0.000 0.435 87 R N 1.332 121.866 120.500 0.057 0.000 2.052 87 R HA -0.057 4.283 4.340 0.000 0.000 0.226 87 R C 0.589 176.908 176.300 0.031 0.000 1.145 87 R CA 2.028 58.151 56.100 0.038 0.000 0.952 87 R CB 0.097 30.414 30.300 0.029 0.000 0.847 87 R HN 0.795 nan 8.270 nan 0.000 0.431 88 K N -2.525 117.894 120.400 0.030 0.000 1.503 88 K HA -0.027 4.293 4.320 0.000 0.000 0.103 88 K C 0.480 177.094 176.600 0.023 0.000 2.473 88 K CA 0.646 56.948 56.287 0.025 0.000 1.092 88 K CB -0.636 31.874 32.500 0.018 0.000 2.753 88 K HN -0.031 nan 8.250 nan 0.000 0.353 89 D N 1.550 121.961 120.400 0.019 0.000 2.348 89 D HA -0.055 4.585 4.640 0.000 0.000 0.216 89 D C 1.229 177.541 176.300 0.020 0.000 0.970 89 D CA 0.985 54.995 54.000 0.017 0.000 0.889 89 D CB 0.219 41.027 40.800 0.014 0.000 0.912 89 D HN 0.476 nan 8.370 nan 0.000 0.524 90 E N -0.337 119.879 120.200 0.027 0.000 2.489 90 E HA 0.156 4.506 4.350 0.000 0.000 0.204 90 E C -0.052 176.574 176.600 0.043 0.000 1.006 90 E CA -0.241 56.179 56.400 0.033 0.000 0.936 90 E CB 0.372 30.095 29.700 0.037 0.000 1.002 90 E HN 0.220 nan 8.360 nan 0.000 0.488 91 L N 4.231 125.479 121.223 0.042 0.000 2.615 91 L HA 0.071 4.411 4.340 0.000 0.000 0.271 91 L C -1.894 175.007 176.870 0.052 0.000 1.183 91 L CA -1.097 53.775 54.840 0.053 0.000 0.933 91 L CB -0.220 41.866 42.059 0.045 0.000 1.199 91 L HN 0.001 nan 8.230 nan 0.000 0.487 92 P HA 0.136 nan 4.420 nan 0.000 0.279 92 P C -1.368 175.945 177.300 0.022 0.000 1.239 92 P CA -0.603 62.531 63.100 0.055 0.000 0.789 92 P CB 0.904 32.691 31.700 0.146 0.000 0.933 93 K N 2.250 122.629 120.400 -0.036 0.000 2.507 93 K HA 0.386 4.706 4.320 0.000 0.000 0.253 93 K C -0.530 176.007 176.600 -0.106 0.000 0.969 93 K CA -0.922 55.338 56.287 -0.044 0.000 0.908 93 K CB 0.958 33.445 32.500 -0.021 0.000 1.127 93 K HN 0.097 nan 8.250 nan 0.000 0.437 94 V N 4.609 124.444 119.914 -0.131 0.000 2.872 94 V HA -0.074 4.046 4.120 0.000 0.000 0.307 94 V C 1.434 177.474 176.094 -0.090 0.000 1.072 94 V CA -0.079 62.116 62.300 -0.176 0.000 1.148 94 V CB -0.130 31.614 31.823 -0.131 0.000 0.954 94 V HN 1.013 nan 8.190 nan 0.000 0.490 95 M N 2.064 121.609 119.600 -0.092 0.000 2.322 95 M HA -0.368 4.112 4.480 0.000 0.000 0.197 95 M C 1.144 177.422 176.300 -0.036 0.000 0.385 95 M CA 0.985 56.254 55.300 -0.051 0.000 0.418 95 M CB -1.900 30.686 32.600 -0.023 0.000 1.388 95 M HN 1.486 nan 8.290 nan 0.000 0.887 96 A N -2.804 119.989 122.820 -0.045 0.000 3.413 96 A HA -0.167 4.153 4.320 0.000 0.000 0.268 96 A C 1.538 179.110 177.584 -0.020 0.000 1.128 96 A CA 2.415 54.434 52.037 -0.031 0.000 1.062 96 A CB -1.991 16.994 19.000 -0.025 0.000 1.121 96 A HN 1.684 nan 8.150 nan 0.000 0.895 97 G N -2.287 106.503 108.800 -0.016 0.000 4.003 97 G HA2 0.207 4.167 3.960 0.000 0.000 0.204 97 G HA3 0.207 4.167 3.960 0.000 0.000 0.204 97 G C 0.125 175.028 174.900 0.004 0.000 1.077 97 G CA -0.159 44.938 45.100 -0.006 0.000 0.872 97 G HN 1.200 nan 8.290 nan 0.000 0.350 98 L N 2.537 123.761 121.223 0.002 0.000 2.584 98 L HA 0.434 4.774 4.340 0.000 0.000 0.272 98 L C 1.261 178.163 176.870 0.054 0.000 1.195 98 L CA 0.789 55.638 54.840 0.014 0.000 0.920 98 L CB -0.609 41.455 42.059 0.008 0.000 1.173 98 L HN 1.248 nan 8.230 nan 0.000 0.489 99 G N 3.095 111.960 108.800 0.108 0.000 2.755 99 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 99 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 99 G C -0.866 174.131 174.900 0.161 0.000 1.427 99 G CA -0.214 45.027 45.100 0.235 0.000 0.873 99 G HN 0.783 nan 8.290 nan 0.000 0.580 100 I N -1.188 119.507 120.570 0.209 0.000 3.436 100 I HA 1.009 5.179 4.170 0.000 0.000 0.296 100 I C 0.467 176.662 176.117 0.130 0.000 1.143 100 I CA -1.535 59.853 61.300 0.148 0.000 1.009 100 I CB 1.563 39.672 38.000 0.182 0.000 1.301 100 I HN 1.891 nan 8.210 nan 0.000 0.503 101 A N 1.366 124.268 122.820 0.138 0.000 2.353 101 A HA 0.754 5.074 4.320 0.000 0.000 0.299 101 A C -0.715 176.924 177.584 0.092 0.000 1.089 101 A CA -0.709 51.437 52.037 0.181 0.000 0.736 101 A CB 0.716 19.900 19.000 0.308 0.000 1.195 101 A HN 0.608 nan 8.150 nan 0.000 0.447 102 V N 2.331 122.270 119.914 0.041 0.000 2.715 102 V HA 0.428 4.548 4.120 0.000 0.000 0.299 102 V C 0.447 176.546 176.094 0.008 0.000 1.054 102 V CA -0.051 62.259 62.300 0.016 0.000 1.077 102 V CB 0.728 32.543 31.823 -0.013 0.000 0.972 102 V HN 0.901 nan 8.190 nan 0.000 0.484 103 V N 1.282 121.206 119.914 0.016 0.000 3.007 103 V HA 0.714 4.834 4.120 0.000 0.000 0.311 103 V C -0.349 175.755 176.094 0.018 0.000 1.120 103 V CA -0.670 61.642 62.300 0.020 0.000 0.980 103 V CB 1.932 33.775 31.823 0.034 0.000 1.033 103 V HN 0.730 nan 8.190 nan 0.000 0.429 104 S N 1.652 117.368 115.700 0.027 0.000 2.456 104 S HA 0.790 5.260 4.470 0.000 0.000 0.316 104 S C -0.026 174.587 174.600 0.022 0.000 1.089 104 S CA 0.015 58.228 58.200 0.023 0.000 1.101 104 S CB 0.778 63.994 63.200 0.028 0.000 0.995 104 S HN 1.268 nan 8.310 nan 0.000 0.468 105 T N 1.235 115.795 114.554 0.008 0.000 2.927 105 T HA 0.412 4.762 4.350 0.000 0.000 0.286 105 T C 1.374 176.067 174.700 -0.011 0.000 1.040 105 T CA -0.452 61.648 62.100 -0.000 0.000 1.010 105 T CB 0.983 69.852 68.868 0.002 0.000 1.177 105 T HN 0.455 nan 8.240 nan 0.000 0.546 106 S N -0.222 115.467 115.700 -0.018 0.000 2.440 106 S HA -0.049 4.421 4.470 0.000 0.000 0.238 106 S C 0.812 175.403 174.600 -0.015 0.000 1.010 106 S CA 0.640 58.827 58.200 -0.022 0.000 0.972 106 S CB -0.551 62.634 63.200 -0.026 0.000 0.774 106 S HN 0.708 nan 8.310 nan 0.000 0.501 107 K N 1.793 122.187 120.400 -0.011 0.000 3.082 107 K HA 0.503 4.823 4.320 0.000 0.000 0.203 107 K C 0.456 177.052 176.600 -0.008 0.000 1.177 107 K CA 0.000 56.282 56.287 -0.009 0.000 1.041 107 K CB 0.570 33.065 32.500 -0.008 0.000 1.312 107 K HN 0.393 nan 8.250 nan 0.000 0.526 108 G N -0.211 108.584 108.800 -0.008 0.000 2.660 108 G HA2 -0.216 3.744 3.960 0.000 0.000 0.247 108 G HA3 -0.216 3.744 3.960 0.000 0.000 0.247 108 G C -0.998 173.899 174.900 -0.004 0.000 1.328 108 G CA -1.036 44.059 45.100 -0.008 0.000 0.884 108 G HN 0.088 nan 8.290 nan 0.000 0.531 109 V N 1.500 121.411 119.914 -0.005 0.000 2.293 109 V HA 0.649 4.769 4.120 0.000 0.000 0.275 109 V C 0.650 176.744 176.094 -0.000 0.000 1.021 109 V CA 0.201 62.500 62.300 -0.002 0.000 0.815 109 V CB 0.617 32.437 31.823 -0.005 0.000 1.025 109 V HN 0.750 nan 8.190 nan 0.000 0.448 110 M N 2.593 122.197 119.600 0.007 0.000 2.792 110 M HA 0.677 5.157 4.480 0.000 0.000 0.290 110 M C 0.520 176.833 176.300 0.023 0.000 1.155 110 M CA -0.722 54.584 55.300 0.011 0.000 0.781 110 M CB 1.643 34.249 32.600 0.010 0.000 1.741 110 M HN 0.495 nan 8.290 nan 0.000 0.473 111 T N -2.575 111.997 114.554 0.030 0.000 2.810 111 T HA 0.240 4.590 4.350 0.000 0.000 0.277 111 T C 0.541 175.266 174.700 0.043 0.000 0.973 111 T CA -0.187 61.939 62.100 0.045 0.000 0.949 111 T CB 0.465 69.365 68.868 0.054 0.000 1.075 111 T HN 0.758 nan 8.240 nan 0.000 0.537 112 D N 0.289 120.721 120.400 0.053 0.000 2.075 112 D HA -0.157 4.483 4.640 0.000 0.000 0.196 112 D C 2.095 178.415 176.300 0.033 0.000 0.985 112 D CA 0.878 54.907 54.000 0.048 0.000 0.834 112 D CB -0.767 40.067 40.800 0.058 0.000 0.987 112 D HN 0.626 nan 8.370 nan 0.000 0.452 113 R N 0.957 121.475 120.500 0.030 0.000 2.189 113 R HA -0.281 4.059 4.340 0.000 0.000 0.252 113 R C 2.353 178.662 176.300 0.015 0.000 1.134 113 R CA 2.681 58.793 56.100 0.019 0.000 0.954 113 R CB -0.518 29.792 30.300 0.017 0.000 0.890 113 R HN 0.322 nan 8.270 nan 0.000 0.443 114 A N -0.165 122.665 122.820 0.017 0.000 1.825 114 A HA -0.024 4.296 4.320 0.000 0.000 0.214 114 A C 2.354 179.946 177.584 0.012 0.000 1.206 114 A CA 1.597 53.641 52.037 0.012 0.000 0.609 114 A CB -1.224 17.782 19.000 0.011 0.000 0.851 114 A HN 0.542 nan 8.150 nan 0.000 0.445 115 A N -0.413 122.416 122.820 0.016 0.000 1.927 115 A HA -0.281 4.039 4.320 0.000 0.000 0.220 115 A C 2.256 179.849 177.584 0.014 0.000 1.185 115 A CA 2.323 54.369 52.037 0.015 0.000 0.639 115 A CB -0.565 18.448 19.000 0.022 0.000 0.820 115 A HN 0.572 nan 8.150 nan 0.000 0.451 116 R N -0.885 119.625 120.500 0.017 0.000 2.073 116 R HA -0.150 4.190 4.340 0.000 0.000 0.234 116 R C 2.492 178.797 176.300 0.009 0.000 1.134 116 R CA 1.732 57.841 56.100 0.015 0.000 0.952 116 R CB -0.329 29.980 30.300 0.016 0.000 0.850 116 R HN 0.707 nan 8.270 nan 0.000 0.433 117 Q N -0.709 119.095 119.800 0.008 0.000 2.112 117 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 117 Q C 1.757 177.759 176.000 0.003 0.000 0.987 117 Q CA 1.726 57.532 55.803 0.004 0.000 0.858 117 Q CB -0.086 28.654 28.738 0.003 0.000 0.905 117 Q HN 0.443 nan 8.270 nan 0.000 0.420 118 A N -0.121 122.702 122.820 0.004 0.000 2.235 118 A HA 0.223 4.543 4.320 0.000 0.000 0.208 118 A C 1.174 178.759 177.584 0.002 0.000 1.172 118 A CA 0.727 52.765 52.037 0.002 0.000 0.786 118 A CB -0.417 18.583 19.000 0.001 0.000 0.804 118 A HN 0.459 nan 8.150 nan 0.000 0.479 119 G N -0.499 108.303 108.800 0.004 0.000 2.333 119 G HA2 0.022 3.982 3.960 0.000 0.000 0.296 119 G HA3 0.022 3.982 3.960 0.000 0.000 0.296 119 G C -0.350 174.553 174.900 0.004 0.000 1.059 119 G CA 0.634 45.736 45.100 0.004 0.000 1.050 119 G HN 1.567 nan 8.290 nan 0.000 0.508 120 L N -3.289 117.938 121.223 0.007 0.000 2.568 120 L HA 1.059 5.399 4.340 0.000 0.000 0.257 120 L C 0.440 177.317 176.870 0.013 0.000 1.024 120 L CA -0.924 53.920 54.840 0.006 0.000 0.854 120 L CB 0.607 42.667 42.059 0.001 0.000 1.460 120 L HN 0.734 nan 8.230 nan 0.000 0.409 121 G N -1.851 106.957 108.800 0.013 0.000 2.938 121 G HA2 0.944 4.904 3.960 0.000 0.000 0.258 121 G HA3 0.944 4.904 3.960 0.000 0.000 0.258 121 G C -0.531 174.384 174.900 0.024 0.000 1.356 121 G CA -0.521 44.594 45.100 0.025 0.000 1.052 121 G HN 1.420 nan 8.290 nan 0.000 0.550 122 G N -1.590 107.239 108.800 0.048 0.000 2.323 122 G HA2 0.386 4.346 3.960 0.000 0.000 0.291 122 G HA3 0.386 4.346 3.960 0.000 0.000 0.291 122 G C -1.465 173.527 174.900 0.153 0.000 1.278 122 G CA -0.404 44.730 45.100 0.058 0.000 0.860 122 G HN 0.696 nan 8.290 nan 0.000 0.504 123 E N -0.034 120.284 120.200 0.196 0.000 2.229 123 E HA 0.445 4.795 4.350 0.000 0.000 0.283 123 E C 0.210 176.861 176.600 0.085 0.000 1.030 123 E CA -0.738 55.830 56.400 0.279 0.000 0.836 123 E CB 0.942 30.853 29.700 0.351 0.000 1.068 123 E HN 0.651 nan 8.360 nan 0.000 0.401 124 I N 4.713 125.289 120.570 0.010 0.000 2.256 124 I HA 0.122 4.292 4.170 0.000 0.000 0.294 124 I C 0.210 176.249 176.117 -0.130 0.000 1.127 124 I CA -0.608 60.661 61.300 -0.052 0.000 1.247 124 I CB 0.361 38.329 38.000 -0.053 0.000 1.460 124 I HN 0.663 nan 8.210 nan 0.000 0.511 125 I N 6.646 127.162 120.570 -0.090 0.000 2.118 125 I HA -0.219 3.951 4.170 0.000 0.000 0.241 125 I C 1.091 177.105 176.117 -0.172 0.000 1.070 125 I CA 1.579 62.817 61.300 -0.103 0.000 1.327 125 I CB -0.481 37.483 38.000 -0.060 0.000 1.034 125 I HN 0.975 nan 8.210 nan 0.000 0.405 126 C N -3.796 115.379 119.300 -0.209 0.000 3.275 126 C HA 0.451 4.911 4.460 0.000 0.000 0.345 126 C C -0.925 173.932 174.990 -0.222 0.000 1.257 126 C CA -1.644 57.213 59.018 -0.268 0.000 1.203 126 C CB 0.068 27.717 27.740 -0.151 0.000 1.492 126 C HN 0.145 nan 8.230 nan 0.000 0.484 127 Y N 0.859 121.121 120.300 -0.064 0.000 2.335 127 Y HA 0.792 5.342 4.550 0.000 0.000 0.323 127 Y C 0.586 176.413 175.900 -0.123 0.000 1.224 127 Y CA -0.822 57.236 58.100 -0.071 0.000 1.241 127 Y CB 1.325 39.753 38.460 -0.053 0.000 1.235 127 Y HN 0.763 nan 8.280 nan 0.000 0.492 128 V N 0.409 120.336 119.914 0.022 0.000 3.012 128 V HA 0.936 5.056 4.120 0.000 0.000 0.307 128 V C -0.537 175.446 176.094 -0.184 0.000 1.166 128 V CA -1.097 61.071 62.300 -0.219 0.000 0.974 128 V CB 1.486 32.989 31.823 -0.532 0.000 1.040 128 V HN 0.972 nan 8.190 nan 0.000 0.428 129 A N 0.000 122.694 122.820 -0.209 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.071 52.037 0.056 0.000 0.836 129 A CB 0.000 19.021 19.000 0.036 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486