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 3kmp_1_A DATA FIRST_RESID 9 DATA SEQUENCE FTSPAVKRLL GWKQGDEEEK WAEKAVDALV KKLKKKKGAM EELEKALSCP DATA SEQUENCE GQPSNCVTIP RSLDGRLQVS HRKGLPHVIY CRVWRWPDLQ SHHELKPLEC DATA SEQUENCE CEFPFGSKQK EVCINPYHYK RVES 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.808 175.800 0.013 0.000 0.967 9 F CA 0.000 58.007 58.000 0.012 0.000 1.383 9 F CB 0.000 39.006 39.000 0.011 0.000 1.145 10 T N 3.503 117.323 114.554 -1.225 0.000 2.916 10 T HA 0.433 4.774 4.350 -0.015 0.000 0.298 10 T C -0.849 173.183 174.700 -1.114 0.000 1.031 10 T CA -0.645 60.947 62.100 -0.847 0.000 0.993 10 T CB 1.697 70.331 68.868 -0.389 0.000 1.045 10 T HN 0.756 nan 8.240 nan 0.000 0.454 11 S N 3.059 118.447 115.700 -0.521 0.000 2.558 11 S HA 0.105 4.566 4.470 -0.015 0.000 0.288 11 S C -1.431 173.069 174.600 -0.166 0.000 1.318 11 S CA -0.805 57.269 58.200 -0.211 0.000 1.056 11 S CB 0.401 63.585 63.200 -0.027 0.000 0.853 11 S HN 0.367 nan 8.310 nan 0.000 0.505 12 P HA -0.040 nan 4.420 nan 0.000 0.215 12 P C 1.449 178.735 177.300 -0.023 0.000 1.153 12 P CA 1.790 64.864 63.100 -0.044 0.000 0.853 12 P CB -0.152 31.552 31.700 0.007 0.000 0.788 13 A N -0.602 122.218 122.820 -0.000 0.000 1.908 13 A HA -0.167 4.145 4.320 -0.015 0.000 0.218 13 A C 2.368 179.960 177.584 0.013 0.000 1.181 13 A CA 1.912 53.960 52.037 0.018 0.000 0.627 13 A CB -1.733 17.283 19.000 0.027 0.000 0.818 13 A HN 0.043 nan 8.150 nan 0.000 0.445 14 V N 1.287 121.193 119.914 -0.012 0.000 2.358 14 V HA -0.271 3.840 4.120 -0.015 0.000 0.246 14 V C 2.595 178.672 176.094 -0.028 0.000 1.047 14 V CA 2.334 64.624 62.300 -0.017 0.000 1.035 14 V CB -0.713 31.087 31.823 -0.038 0.000 0.658 14 V HN 0.866 nan 8.190 nan 0.000 0.452 15 K N 0.084 120.445 120.400 -0.065 0.000 2.211 15 K HA -0.137 4.175 4.320 -0.015 0.000 0.203 15 K C 2.206 178.771 176.600 -0.059 0.000 1.050 15 K CA 1.164 57.405 56.287 -0.077 0.000 0.945 15 K CB -0.259 32.173 32.500 -0.114 0.000 0.732 15 K HN 0.289 nan 8.250 nan 0.000 0.451 16 R N 1.001 121.486 120.500 -0.026 0.000 2.061 16 R HA 0.013 4.344 4.340 -0.015 0.000 0.230 16 R C 2.494 178.836 176.300 0.071 0.000 1.140 16 R CA 1.547 57.647 56.100 -0.000 0.000 0.940 16 R CB -0.549 29.785 30.300 0.056 0.000 0.839 16 R HN 0.193 nan 8.270 nan 0.000 0.429 17 L N 0.857 122.160 121.223 0.133 0.000 2.043 17 L HA -0.233 4.099 4.340 -0.015 0.000 0.212 17 L C 2.423 179.395 176.870 0.171 0.000 1.075 17 L CA 1.280 56.250 54.840 0.217 0.000 0.752 17 L CB -0.425 41.708 42.059 0.124 0.000 0.891 17 L HN 0.260 nan 8.230 nan 0.000 0.432 18 L N -0.596 120.660 121.223 0.056 0.000 2.275 18 L HA -0.121 4.210 4.340 -0.015 0.000 0.215 18 L C 2.593 179.446 176.870 -0.029 0.000 1.119 18 L CA 0.881 55.732 54.840 0.018 0.000 0.790 18 L CB -1.003 41.046 42.059 -0.017 0.000 0.919 18 L HN 0.347 nan 8.230 nan 0.000 0.443 19 G N -0.233 108.495 108.800 -0.120 0.000 2.442 19 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.219 19 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.219 19 G C 0.949 175.645 174.900 -0.339 0.000 1.141 19 G CA 0.444 45.353 45.100 -0.317 0.000 0.763 19 G HN 0.486 nan 8.290 nan 0.000 0.554 20 W N 0.686 121.981 121.300 -0.008 0.000 3.256 20 W HA 0.371 5.025 4.660 -0.010 0.000 0.269 20 W C 1.226 177.743 176.519 -0.004 0.000 1.310 20 W CA -0.677 56.665 57.345 -0.005 0.000 1.673 20 W CB 0.334 29.791 29.460 -0.005 0.000 1.115 20 W HN -0.099 nan 8.180 nan 0.000 0.686 21 K N 1.979 122.466 120.400 0.145 0.000 2.448 21 K HA -0.043 4.268 4.320 -0.015 0.000 0.278 21 K C 0.438 177.083 176.600 0.075 0.000 1.009 21 K CA 0.180 56.524 56.287 0.095 0.000 0.995 21 K CB 0.574 33.104 32.500 0.050 0.000 0.917 21 K HN -0.182 nan 8.250 nan 0.000 0.481 22 Q N 1.790 121.631 119.800 0.068 0.000 2.288 22 Q HA 0.191 4.522 4.340 -0.015 0.000 0.258 22 Q C 0.018 176.039 176.000 0.035 0.000 0.957 22 Q CA -0.032 55.802 55.803 0.052 0.000 0.919 22 Q CB 1.578 30.345 28.738 0.048 0.000 1.185 22 Q HN 0.787 nan 8.270 nan 0.000 0.408 23 G N 2.521 111.338 108.800 0.029 0.000 2.444 23 G HA2 0.307 4.259 3.960 -0.015 0.000 0.268 23 G HA3 0.307 4.259 3.960 -0.015 0.000 0.268 23 G C -0.241 174.675 174.900 0.026 0.000 1.203 23 G CA -0.476 44.637 45.100 0.023 0.000 0.835 23 G HN 0.620 nan 8.290 nan 0.000 0.543 24 D N 0.162 120.577 120.400 0.024 0.000 2.506 24 D HA 0.203 4.834 4.640 -0.015 0.000 0.272 24 D C 0.998 177.320 176.300 0.036 0.000 1.214 24 D CA -0.751 53.263 54.000 0.024 0.000 1.067 24 D CB 0.677 41.486 40.800 0.015 0.000 1.117 24 D HN 0.219 nan 8.370 nan 0.000 0.578 25 E N -0.376 119.844 120.200 0.032 0.000 2.085 25 E HA -0.210 4.132 4.350 -0.015 0.000 0.194 25 E C 1.591 178.240 176.600 0.083 0.000 0.994 25 E CA 1.289 57.719 56.400 0.049 0.000 0.801 25 E CB -0.171 29.541 29.700 0.020 0.000 0.743 25 E HN 0.635 nan 8.360 nan 0.000 0.453 26 E N 0.969 121.197 120.200 0.048 0.000 2.072 26 E HA -0.173 4.168 4.350 -0.015 0.000 0.191 26 E C 1.966 178.638 176.600 0.120 0.000 0.985 26 E CA 1.507 57.945 56.400 0.064 0.000 0.801 26 E CB -0.066 29.634 29.700 0.000 0.000 0.750 26 E HN 0.342 nan 8.360 nan 0.000 0.452 27 E N 0.023 120.264 120.200 0.068 0.000 2.107 27 E HA -0.170 4.171 4.350 -0.015 0.000 0.191 27 E C 1.779 178.409 176.600 0.051 0.000 0.982 27 E CA 0.855 57.282 56.400 0.046 0.000 0.809 27 E CB 0.041 29.753 29.700 0.019 0.000 0.756 27 E HN 0.126 nan 8.360 nan 0.000 0.459 28 K N -0.149 120.292 120.400 0.069 0.000 2.057 28 K HA -0.186 4.126 4.320 -0.015 0.000 0.207 28 K C 1.785 178.429 176.600 0.073 0.000 1.049 28 K CA 1.561 57.883 56.287 0.059 0.000 0.931 28 K CB -0.348 32.192 32.500 0.067 0.000 0.714 28 K HN 0.277 nan 8.250 nan 0.000 0.440 29 W N 1.450 122.724 121.300 -0.043 0.000 2.355 29 W HA -0.196 4.483 4.660 0.033 0.000 0.309 29 W C 2.185 178.657 176.519 -0.079 0.000 1.206 29 W CA 2.061 59.374 57.345 -0.054 0.000 1.284 29 W CB -0.298 29.127 29.460 -0.058 0.000 1.145 29 W HN 0.075 nan 8.180 nan 0.000 0.502 30 A N 0.317 123.179 122.820 0.069 0.000 1.978 30 A HA -0.253 4.058 4.320 -0.015 0.000 0.220 30 A C 1.763 179.192 177.584 -0.260 0.000 1.170 30 A CA 2.028 53.972 52.037 -0.155 0.000 0.636 30 A CB -0.813 18.161 19.000 -0.043 0.000 0.810 30 A HN 0.536 nan 8.150 nan 0.000 0.448 31 E N -0.115 119.987 120.200 -0.163 0.000 2.072 31 E HA -0.190 4.151 4.350 -0.015 0.000 0.191 31 E C 2.018 178.503 176.600 -0.192 0.000 0.985 31 E CA 1.339 57.659 56.400 -0.134 0.000 0.801 31 E CB -0.183 29.473 29.700 -0.073 0.000 0.750 31 E HN 0.603 nan 8.360 nan 0.000 0.452 32 K N 0.723 120.955 120.400 -0.279 0.000 2.063 32 K HA -0.132 4.180 4.320 -0.015 0.000 0.208 32 K C 2.207 178.571 176.600 -0.394 0.000 1.048 32 K CA 1.202 57.297 56.287 -0.321 0.000 0.928 32 K CB -0.164 32.105 32.500 -0.385 0.000 0.713 32 K HN 0.062 nan 8.250 nan 0.000 0.442 33 A N 0.788 123.231 122.820 -0.630 0.000 1.969 33 A HA -0.099 4.212 4.320 -0.015 0.000 0.218 33 A C 2.299 179.835 177.584 -0.079 0.000 1.169 33 A CA 1.244 52.966 52.037 -0.525 0.000 0.635 33 A CB -0.412 18.028 19.000 -0.932 0.000 0.810 33 A HN 0.080 nan 8.150 nan 0.000 0.445 34 V N 0.172 120.038 119.914 -0.081 0.000 2.453 34 V HA -0.188 3.923 4.120 -0.015 0.000 0.247 34 V C 2.293 178.396 176.094 0.015 0.000 1.048 34 V CA 2.209 64.541 62.300 0.053 0.000 1.049 34 V CB -0.609 31.245 31.823 0.052 0.000 0.672 34 V HN 0.668 nan 8.190 nan 0.000 0.457 35 D N 0.725 121.098 120.400 -0.045 0.000 2.104 35 D HA -0.187 4.445 4.640 -0.015 0.000 0.194 35 D C 2.155 178.429 176.300 -0.042 0.000 0.994 35 D CA 1.749 55.722 54.000 -0.045 0.000 0.830 35 D CB -0.172 40.587 40.800 -0.068 0.000 0.959 35 D HN 0.348 nan 8.370 nan 0.000 0.452 36 A N -0.103 122.681 122.820 -0.060 0.000 1.940 36 A HA -0.148 4.163 4.320 -0.015 0.000 0.219 36 A C 2.201 179.777 177.584 -0.014 0.000 1.176 36 A CA 1.627 53.640 52.037 -0.040 0.000 0.631 36 A CB -0.865 18.103 19.000 -0.055 0.000 0.814 36 A HN 0.414 nan 8.150 nan 0.000 0.446 37 L N -0.433 120.788 121.223 -0.004 0.000 2.131 37 L HA -0.017 4.314 4.340 -0.015 0.000 0.206 37 L C 2.283 179.115 176.870 -0.063 0.000 1.087 37 L CA 1.570 56.370 54.840 -0.067 0.000 0.767 37 L CB -0.351 41.558 42.059 -0.250 0.000 0.917 37 L HN 0.117 nan 8.230 nan 0.000 0.441 38 V N -0.099 119.794 119.914 -0.035 0.000 2.407 38 V HA -0.289 3.822 4.120 -0.015 0.000 0.248 38 V C 2.548 178.622 176.094 -0.034 0.000 1.055 38 V CA 1.981 64.261 62.300 -0.032 0.000 1.049 38 V CB -0.723 31.091 31.823 -0.015 0.000 0.662 38 V HN 0.457 nan 8.190 nan 0.000 0.455 39 K N 0.187 120.569 120.400 -0.030 0.000 2.103 39 K HA -0.213 4.098 4.320 -0.015 0.000 0.207 39 K C 2.189 178.771 176.600 -0.029 0.000 1.048 39 K CA 1.574 57.844 56.287 -0.028 0.000 0.930 39 K CB -0.224 32.261 32.500 -0.026 0.000 0.716 39 K HN 0.478 nan 8.250 nan 0.000 0.444 40 K N 0.600 120.980 120.400 -0.032 0.000 2.062 40 K HA -0.046 4.265 4.320 -0.015 0.000 0.205 40 K C 2.084 178.658 176.600 -0.043 0.000 1.051 40 K CA 0.976 57.242 56.287 -0.034 0.000 0.941 40 K CB -0.046 32.435 32.500 -0.033 0.000 0.719 40 K HN 0.106 nan 8.250 nan 0.000 0.440 41 L N 1.061 122.253 121.223 -0.052 0.000 2.179 41 L HA -0.076 4.256 4.340 -0.015 0.000 0.208 41 L C 2.075 178.916 176.870 -0.049 0.000 1.096 41 L CA 0.899 55.704 54.840 -0.058 0.000 0.779 41 L CB -0.282 41.733 42.059 -0.074 0.000 0.922 41 L HN 0.110 nan 8.230 nan 0.000 0.443 42 K N 0.739 121.114 120.400 -0.041 0.000 2.211 42 K HA -0.183 4.128 4.320 -0.015 0.000 0.204 42 K C 1.732 178.313 176.600 -0.032 0.000 1.047 42 K CA 1.236 57.502 56.287 -0.035 0.000 0.935 42 K CB -0.065 32.417 32.500 -0.029 0.000 0.728 42 K HN 0.288 nan 8.250 nan 0.000 0.452 43 K N 0.817 121.197 120.400 -0.032 0.000 2.525 43 K HA -0.005 4.306 4.320 -0.015 0.000 0.192 43 K C -0.237 176.344 176.600 -0.032 0.000 1.029 43 K CA 0.622 56.891 56.287 -0.029 0.000 1.029 43 K CB 0.206 32.690 32.500 -0.028 0.000 0.814 43 K HN 0.027 nan 8.250 nan 0.000 0.503 44 K N 1.276 121.654 120.400 -0.037 0.000 2.545 44 K HA 0.231 4.542 4.320 -0.015 0.000 0.252 44 K C -0.883 175.695 176.600 -0.036 0.000 0.948 44 K CA -0.835 55.429 56.287 -0.038 0.000 0.827 44 K CB 1.689 34.160 32.500 -0.048 0.000 1.128 44 K HN -0.261 nan 8.250 nan 0.000 0.429 45 K N 1.122 121.505 120.400 -0.030 0.000 2.451 45 K HA 0.076 4.387 4.320 -0.015 0.000 0.280 45 K C 1.149 177.732 176.600 -0.029 0.000 1.020 45 K CA 0.969 57.240 56.287 -0.027 0.000 1.008 45 K CB 0.881 33.368 32.500 -0.021 0.000 0.917 45 K HN 0.981 nan 8.250 nan 0.000 0.478 46 G N 1.825 110.606 108.800 -0.032 0.000 2.258 46 G HA2 -0.382 3.570 3.960 -0.015 0.000 0.233 46 G HA3 -0.382 3.570 3.960 -0.015 0.000 0.233 46 G C 1.130 176.004 174.900 -0.044 0.000 1.006 46 G CA 0.721 45.801 45.100 -0.033 0.000 0.620 46 G HN 0.638 nan 8.290 nan 0.000 0.511 47 A N 0.512 123.302 122.820 -0.050 0.000 1.845 47 A HA 0.174 4.486 4.320 -0.015 0.000 0.215 47 A C 2.467 180.003 177.584 -0.080 0.000 1.195 47 A CA 2.708 54.707 52.037 -0.064 0.000 0.616 47 A CB -0.455 18.505 19.000 -0.066 0.000 0.832 47 A HN 0.448 nan 8.150 nan 0.000 0.443 48 M N -0.526 119.030 119.600 -0.074 0.000 2.108 48 M HA -0.173 4.299 4.480 -0.015 0.000 0.261 48 M C 1.943 178.190 176.300 -0.088 0.000 1.066 48 M CA 1.883 57.134 55.300 -0.083 0.000 1.107 48 M CB -1.504 31.057 32.600 -0.064 0.000 1.356 48 M HN 0.488 nan 8.290 nan 0.000 0.406 49 E N 0.049 120.207 120.200 -0.071 0.000 2.051 49 E HA -0.205 4.136 4.350 -0.015 0.000 0.192 49 E C 1.924 178.476 176.600 -0.080 0.000 0.991 49 E CA 1.338 57.697 56.400 -0.068 0.000 0.799 49 E CB -0.303 29.367 29.700 -0.051 0.000 0.748 49 E HN 0.411 nan 8.360 nan 0.000 0.449 50 E N 0.433 120.587 120.200 -0.076 0.000 2.051 50 E HA -0.165 4.176 4.350 -0.015 0.000 0.192 50 E C 1.849 178.381 176.600 -0.113 0.000 0.991 50 E CA 0.697 57.050 56.400 -0.079 0.000 0.799 50 E CB -0.287 29.376 29.700 -0.063 0.000 0.748 50 E HN 0.216 nan 8.360 nan 0.000 0.449 51 L N 0.988 122.125 121.223 -0.144 0.000 2.046 51 L HA -0.120 4.211 4.340 -0.015 0.000 0.208 51 L C 2.161 178.883 176.870 -0.247 0.000 1.077 51 L CA 2.130 56.843 54.840 -0.212 0.000 0.747 51 L CB -0.575 41.331 42.059 -0.255 0.000 0.896 51 L HN 0.219 nan 8.230 nan 0.000 0.432 52 E N -0.704 119.376 120.200 -0.199 0.000 2.110 52 E HA -0.248 4.094 4.350 -0.015 0.000 0.193 52 E C 2.112 178.622 176.600 -0.151 0.000 0.988 52 E CA 1.225 57.516 56.400 -0.181 0.000 0.804 52 E CB 0.041 29.663 29.700 -0.129 0.000 0.745 52 E HN 0.502 nan 8.360 nan 0.000 0.458 53 K N -0.010 120.315 120.400 -0.125 0.000 2.026 53 K HA -0.134 4.177 4.320 -0.015 0.000 0.208 53 K C 2.139 178.659 176.600 -0.134 0.000 1.048 53 K CA 1.213 57.435 56.287 -0.108 0.000 0.929 53 K CB -0.161 32.290 32.500 -0.082 0.000 0.713 53 K HN 0.090 nan 8.250 nan 0.000 0.439 54 A N 1.251 123.989 122.820 -0.138 0.000 1.933 54 A HA -0.133 4.179 4.320 -0.015 0.000 0.218 54 A C 2.097 179.553 177.584 -0.213 0.000 1.175 54 A CA 1.336 53.287 52.037 -0.144 0.000 0.628 54 A CB -0.611 18.357 19.000 -0.054 0.000 0.814 54 A HN 0.168 nan 8.150 nan 0.000 0.444 55 L N 0.092 121.213 121.223 -0.171 0.000 2.179 55 L HA -0.104 4.227 4.340 -0.015 0.000 0.208 55 L C 2.844 179.627 176.870 -0.144 0.000 1.096 55 L CA 1.434 56.194 54.840 -0.132 0.000 0.779 55 L CB -0.319 41.547 42.059 -0.322 0.000 0.922 55 L HN 0.598 nan 8.230 nan 0.000 0.443 56 S N -1.645 113.963 115.700 -0.154 0.000 2.456 56 S HA -0.015 4.446 4.470 -0.015 0.000 0.224 56 S C 0.970 175.495 174.600 -0.125 0.000 1.035 56 S CA -0.252 57.880 58.200 -0.115 0.000 0.940 56 S CB -0.265 62.879 63.200 -0.094 0.000 0.799 56 S HN 0.379 nan 8.310 nan 0.000 0.508 57 C N 3.144 122.347 119.300 -0.162 0.000 2.955 57 C HA 0.550 5.001 4.460 -0.015 0.000 0.262 57 C C -1.801 173.041 174.990 -0.247 0.000 1.279 57 C CA -1.433 57.491 59.018 -0.157 0.000 1.615 57 C CB 0.108 27.782 27.740 -0.110 0.000 1.755 57 C HN 0.353 nan 8.230 nan 0.000 0.452 58 P HA -0.083 nan 4.420 nan 0.000 0.216 58 P C 1.828 178.943 177.300 -0.308 0.000 1.150 58 P CA 1.714 64.459 63.100 -0.592 0.000 0.837 58 P CB 0.142 31.521 31.700 -0.534 0.000 0.786 59 G N -0.603 108.098 108.800 -0.165 0.000 2.432 59 G HA2 -0.197 3.754 3.960 -0.015 0.000 0.219 59 G HA3 -0.197 3.754 3.960 -0.015 0.000 0.219 59 G C 0.556 175.417 174.900 -0.066 0.000 1.135 59 G CA 0.352 45.402 45.100 -0.082 0.000 0.767 59 G HN 0.359 nan 8.290 nan 0.000 0.550 60 Q N 1.267 121.017 119.800 -0.083 0.000 2.296 60 Q HA 0.325 4.657 4.340 -0.015 0.000 0.257 60 Q C -2.436 173.538 176.000 -0.043 0.000 0.942 60 Q CA -2.049 53.722 55.803 -0.054 0.000 0.939 60 Q CB 1.239 29.945 28.738 -0.053 0.000 1.198 60 Q HN 0.059 nan 8.270 nan 0.000 0.429 61 P HA -0.120 nan 4.420 nan 0.000 0.264 61 P C -0.939 176.386 177.300 0.040 0.000 1.173 61 P CA 0.484 63.599 63.100 0.025 0.000 0.761 61 P CB 0.592 32.302 31.700 0.017 0.000 0.794 62 S N 1.261 117.029 115.700 0.113 0.000 2.627 62 S HA 0.522 4.983 4.470 -0.015 0.000 0.283 62 S C -0.469 174.266 174.600 0.224 0.000 1.127 62 S CA -1.043 57.220 58.200 0.105 0.000 0.863 62 S CB 1.320 64.542 63.200 0.037 0.000 1.121 62 S HN 0.214 nan 8.310 nan 0.000 0.479 63 N N -0.192 118.579 118.700 0.118 0.000 2.408 63 N HA 0.344 5.076 4.740 -0.015 0.000 0.260 63 N C -0.245 175.315 175.510 0.084 0.000 1.242 63 N CA -0.460 52.687 53.050 0.161 0.000 0.959 63 N CB 0.452 38.996 38.487 0.094 0.000 1.201 63 N HN 0.700 nan 8.380 nan 0.000 0.511 64 C N 0.605 120.060 119.300 0.258 0.000 2.634 64 C HA 0.163 4.615 4.460 -0.015 0.000 0.417 64 C C 0.543 175.547 174.990 0.023 0.000 1.334 64 C CA -0.330 58.782 59.018 0.157 0.000 1.829 64 C CB -0.588 27.421 27.740 0.449 0.000 2.665 64 C HN 0.255 nan 8.230 nan 0.000 0.614 65 V N 4.234 124.125 119.914 -0.038 0.000 2.380 65 V HA 0.441 4.552 4.120 -0.015 0.000 0.286 65 V C 0.280 176.359 176.094 -0.025 0.000 1.015 65 V CA -0.249 62.019 62.300 -0.053 0.000 0.834 65 V CB 1.441 33.207 31.823 -0.095 0.000 1.009 65 V HN 1.045 nan 8.190 nan 0.000 0.428 66 T N 3.231 117.747 114.554 -0.064 0.000 2.940 66 T HA 0.898 5.239 4.350 -0.015 0.000 0.288 66 T C -0.414 174.244 174.700 -0.069 0.000 1.033 66 T CA -0.678 61.380 62.100 -0.070 0.000 1.033 66 T CB 2.199 70.930 68.868 -0.229 0.000 1.079 66 T HN 0.623 nan 8.240 nan 0.000 0.496 67 I N -2.025 118.529 120.570 -0.026 0.000 3.002 67 I HA 0.707 4.869 4.170 -0.015 0.000 0.310 67 I C -3.097 173.015 176.117 -0.009 0.000 1.087 67 I CA -3.630 57.660 61.300 -0.017 0.000 1.017 67 I CB 1.887 39.900 38.000 0.021 0.000 1.226 67 I HN 0.320 nan 8.210 nan 0.000 0.443 68 P HA 0.043 nan 4.420 nan 0.000 0.265 68 P C -1.055 176.265 177.300 0.033 0.000 1.187 68 P CA 0.015 63.114 63.100 -0.002 0.000 0.766 68 P CB 0.400 32.101 31.700 0.000 0.000 0.820 69 R N 2.361 122.881 120.500 0.033 0.000 2.349 69 R HA 0.358 4.689 4.340 -0.015 0.000 0.299 69 R C 0.214 176.541 176.300 0.044 0.000 1.027 69 R CA -0.320 55.813 56.100 0.055 0.000 0.958 69 R CB 0.640 30.961 30.300 0.035 0.000 1.047 69 R HN 0.602 nan 8.270 nan 0.000 0.468 70 S N 3.370 119.108 115.700 0.062 0.000 2.655 70 S HA 0.149 4.611 4.470 -0.015 0.000 0.265 70 S C 1.671 176.292 174.600 0.034 0.000 1.240 70 S CA -0.865 57.364 58.200 0.048 0.000 0.986 70 S CB 0.771 64.007 63.200 0.061 0.000 0.985 70 S HN 0.655 nan 8.310 nan 0.000 0.562 71 L N 0.628 121.867 121.223 0.026 0.000 2.046 71 L HA -0.108 4.223 4.340 -0.015 0.000 0.208 71 L C 2.205 179.085 176.870 0.016 0.000 1.077 71 L CA 1.862 56.712 54.840 0.015 0.000 0.747 71 L CB -0.729 41.339 42.059 0.014 0.000 0.896 71 L HN 0.852 nan 8.230 nan 0.000 0.432 72 D N -1.203 119.217 120.400 0.034 0.000 2.339 72 D HA 0.042 4.673 4.640 -0.015 0.000 0.217 72 D C 1.506 177.857 176.300 0.084 0.000 1.050 72 D CA 0.894 54.920 54.000 0.045 0.000 0.856 72 D CB 0.539 41.367 40.800 0.045 0.000 0.922 72 D HN 0.323 nan 8.370 nan 0.000 0.518 73 G N 0.458 109.322 108.800 0.106 0.000 2.299 73 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.237 73 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.237 73 G C 0.520 175.564 174.900 0.241 0.000 1.027 73 G CA 0.028 45.268 45.100 0.233 0.000 0.619 73 G HN 0.459 nan 8.290 nan 0.000 0.513 74 R N -0.087 120.499 120.500 0.143 0.000 2.738 74 R HA 0.560 4.892 4.340 -0.015 0.000 0.268 74 R C -0.276 176.081 176.300 0.095 0.000 1.062 74 R CA 0.006 56.165 56.100 0.099 0.000 1.158 74 R CB 0.754 31.093 30.300 0.064 0.000 1.046 74 R HN 0.397 nan 8.270 nan 0.000 0.493 75 L N 0.639 121.913 121.223 0.085 0.000 2.381 75 L HA 0.292 4.623 4.340 -0.015 0.000 0.268 75 L C -1.049 175.874 176.870 0.088 0.000 0.997 75 L CA -0.275 54.619 54.840 0.089 0.000 0.818 75 L CB 2.027 44.150 42.059 0.107 0.000 1.310 75 L HN 0.532 nan 8.230 nan 0.000 0.416 76 Q N 3.232 123.077 119.800 0.074 0.000 2.316 76 Q HA 0.727 5.059 4.340 -0.015 0.000 0.264 76 Q C -1.949 174.086 176.000 0.057 0.000 0.987 76 Q CA -0.715 55.136 55.803 0.081 0.000 0.852 76 Q CB 1.969 30.739 28.738 0.054 0.000 1.287 76 Q HN 0.636 nan 8.270 nan 0.000 0.448 77 V N 3.058 123.040 119.914 0.113 0.000 2.482 77 V HA 0.208 4.320 4.120 -0.015 0.000 0.295 77 V C -0.153 175.990 176.094 0.082 0.000 1.026 77 V CA -0.552 61.745 62.300 -0.004 0.000 0.856 77 V CB 1.527 33.213 31.823 -0.228 0.000 1.001 77 V HN 0.986 nan 8.190 nan 0.000 0.424 78 S N 5.736 121.365 115.700 -0.117 0.000 3.405 78 S HA -0.237 4.225 4.470 -0.015 0.000 0.373 78 S C 1.043 175.601 174.600 -0.070 0.000 0.939 78 S CA 1.391 59.459 58.200 -0.220 0.000 1.295 78 S CB -1.161 62.044 63.200 0.008 0.000 0.919 78 S HN 1.399 nan 8.310 nan 0.000 0.535 79 H N -2.245 116.907 119.070 0.137 0.000 3.898 79 H HA -0.156 4.395 4.556 -0.008 0.000 0.171 79 H C 0.435 175.817 175.328 0.089 0.000 0.920 79 H CA 1.762 57.867 56.048 0.096 0.000 1.238 79 H CB -1.305 28.497 29.762 0.068 0.000 0.997 79 H HN 0.732 nan 8.280 nan 0.000 0.380 80 R N 1.577 122.210 120.500 0.222 0.000 2.407 80 R HA 0.507 4.838 4.340 -0.015 0.000 0.303 80 R C 0.155 176.532 176.300 0.128 0.000 0.981 80 R CA -0.546 55.612 56.100 0.096 0.000 0.905 80 R CB 1.756 31.984 30.300 -0.120 0.000 1.099 80 R HN 0.068 nan 8.270 nan 0.000 0.459 81 K N 0.948 121.371 120.400 0.038 0.000 2.206 81 K HA 0.545 4.856 4.320 -0.015 0.000 0.264 81 K C -0.250 176.349 176.600 -0.002 0.000 0.967 81 K CA -0.543 55.771 56.287 0.045 0.000 0.844 81 K CB 2.238 34.758 32.500 0.034 0.000 1.099 81 K HN 0.756 nan 8.250 nan 0.000 0.441 82 G N 1.751 110.564 108.800 0.022 0.000 2.788 82 G HA2 0.498 4.449 3.960 -0.015 0.000 0.293 82 G HA3 0.498 4.449 3.960 -0.015 0.000 0.293 82 G C -1.388 173.495 174.900 -0.029 0.000 1.392 82 G CA -0.919 44.161 45.100 -0.033 0.000 0.810 82 G HN 0.371 nan 8.290 nan 0.000 0.508 83 L N 1.040 122.203 121.223 -0.101 0.000 2.292 83 L HA 0.307 4.639 4.340 -0.015 0.000 0.284 83 L C -1.510 175.320 176.870 -0.067 0.000 1.065 83 L CA -1.776 52.990 54.840 -0.124 0.000 0.806 83 L CB 2.336 44.191 42.059 -0.341 0.000 1.175 83 L HN 0.316 nan 8.230 nan 0.000 0.431 84 P HA -0.205 nan 4.420 nan 0.000 0.215 84 P C 1.356 178.782 177.300 0.211 0.000 1.157 84 P CA 1.479 64.686 63.100 0.178 0.000 0.868 84 P CB -0.093 31.779 31.700 0.285 0.000 0.788 85 H N -0.986 118.038 119.070 -0.076 0.000 2.387 85 H HA -0.022 4.524 4.556 -0.017 0.000 0.299 85 H C 1.748 176.950 175.328 -0.210 0.000 1.090 85 H CA 1.135 57.076 56.048 -0.179 0.000 1.332 85 H CB -1.661 27.763 29.762 -0.563 0.000 1.386 85 H HN -0.051 nan 8.280 nan 0.000 0.516 86 V N 1.602 121.085 119.914 -0.718 0.000 2.295 86 V HA -0.213 3.899 4.120 -0.015 0.000 0.246 86 V C 3.010 178.937 176.094 -0.278 0.000 1.049 86 V CA 1.798 63.787 62.300 -0.519 0.000 1.024 86 V CB -0.658 30.863 31.823 -0.503 0.000 0.648 86 V HN 0.247 nan 8.190 nan 0.000 0.447 87 I N -1.076 119.322 120.570 -0.287 0.000 2.127 87 I HA -0.307 3.855 4.170 -0.015 0.000 0.241 87 I C 2.373 178.204 176.117 -0.476 0.000 1.075 87 I CA 2.157 63.233 61.300 -0.372 0.000 1.334 87 I CB -0.391 37.298 38.000 -0.518 0.000 1.040 87 I HN 0.275 nan 8.210 nan 0.000 0.405 88 Y N -0.974 119.279 120.300 -0.077 0.000 2.395 88 Y HA -0.155 4.384 4.550 -0.019 0.000 0.293 88 Y C 2.673 178.544 175.900 -0.048 0.000 1.123 88 Y CA 0.542 58.578 58.100 -0.106 0.000 1.227 88 Y CB -0.518 38.029 38.460 0.145 0.000 1.012 88 Y HN 0.242 nan 8.280 nan 0.000 0.552 89 C N -0.142 119.196 119.300 0.064 0.000 2.435 89 C HA -0.130 4.321 4.460 -0.015 0.000 0.279 89 C C 2.689 177.660 174.990 -0.031 0.000 1.321 89 C CA 0.820 59.855 59.018 0.028 0.000 1.752 89 C CB -0.876 26.955 27.740 0.151 0.000 1.959 89 C HN 0.485 nan 8.230 nan 0.000 0.500 90 R N 0.173 120.640 120.500 -0.054 0.000 2.096 90 R HA -0.099 4.233 4.340 -0.015 0.000 0.235 90 R C 2.089 178.300 176.300 -0.148 0.000 1.127 90 R CA 1.239 57.304 56.100 -0.059 0.000 0.968 90 R CB -0.437 29.816 30.300 -0.078 0.000 0.861 90 R HN 0.414 nan 8.270 nan 0.000 0.440 91 V N -0.615 119.126 119.914 -0.288 0.000 2.307 91 V HA -0.208 3.904 4.120 -0.015 0.000 0.245 91 V C 1.576 177.403 176.094 -0.444 0.000 1.045 91 V CA 1.378 63.377 62.300 -0.501 0.000 1.024 91 V CB -0.268 30.974 31.823 -0.969 0.000 0.651 91 V HN 0.480 nan 8.190 nan 0.000 0.449 92 W N -0.773 120.469 121.300 -0.098 0.000 3.127 92 W HA 0.319 4.943 4.660 -0.061 0.000 0.344 92 W C 2.069 178.399 176.519 -0.314 0.000 1.151 92 W CA -0.175 57.082 57.345 -0.147 0.000 1.765 92 W CB 0.048 29.443 29.460 -0.108 0.000 1.085 92 W HN 0.262 nan 8.180 nan 0.000 0.596 93 R N -1.879 118.440 120.500 -0.301 0.000 4.126 93 R HA 0.094 4.425 4.340 -0.015 0.000 0.128 93 R C 0.071 175.974 176.300 -0.662 0.000 0.687 93 R CA 0.295 55.947 56.100 -0.748 0.000 1.049 93 R CB 0.352 29.685 30.300 -1.612 0.000 1.559 93 R HN -0.177 nan 8.270 nan 0.000 0.455 94 W N 2.535 123.827 121.300 -0.015 0.000 2.453 94 W HA 0.365 5.019 4.660 -0.010 0.000 0.298 94 W C -2.516 173.977 176.519 -0.044 0.000 0.983 94 W CA -2.332 55.000 57.345 -0.022 0.000 1.600 94 W CB 0.908 30.351 29.460 -0.028 0.000 1.430 94 W HN 0.027 nan 8.180 nan 0.000 0.422 95 P HA -0.175 nan 4.420 nan 0.000 0.219 95 P C 1.173 178.498 177.300 0.042 0.000 1.146 95 P CA 1.854 64.977 63.100 0.039 0.000 0.808 95 P CB 0.267 31.978 31.700 0.019 0.000 0.779 96 D N -1.600 118.845 120.400 0.075 0.000 2.340 96 D HA 0.007 4.639 4.640 -0.015 0.000 0.217 96 D C 0.569 176.882 176.300 0.022 0.000 1.081 96 D CA -0.334 53.687 54.000 0.035 0.000 0.842 96 D CB -0.517 40.305 40.800 0.036 0.000 0.934 96 D HN 0.058 nan 8.370 nan 0.000 0.511 97 L N 1.638 122.895 121.223 0.057 0.000 2.578 97 L HA -0.097 4.235 4.340 -0.015 0.000 0.279 97 L C 1.359 178.200 176.870 -0.049 0.000 1.227 97 L CA 0.511 55.357 54.840 0.009 0.000 0.900 97 L CB 0.765 42.865 42.059 0.069 0.000 1.144 97 L HN -0.137 nan 8.230 nan 0.000 0.496 98 Q N 2.535 122.289 119.800 -0.076 0.000 2.084 98 Q HA 0.161 4.493 4.340 -0.015 0.000 0.194 98 Q C 0.472 176.418 176.000 -0.091 0.000 0.969 98 Q CA 1.214 56.971 55.803 -0.076 0.000 0.829 98 Q CB 0.040 28.738 28.738 -0.067 0.000 0.904 98 Q HN 0.898 nan 8.270 nan 0.000 0.464 99 S N -1.290 114.339 115.700 -0.118 0.000 2.703 99 S HA 0.198 4.660 4.470 -0.015 0.000 0.273 99 S C 0.641 175.105 174.600 -0.227 0.000 1.178 99 S CA -0.299 57.810 58.200 -0.153 0.000 0.838 99 S CB 0.203 63.321 63.200 -0.136 0.000 1.178 99 S HN 0.427 nan 8.310 nan 0.000 0.494 100 H N 0.294 119.175 119.070 -0.315 0.000 2.521 100 H HA -0.004 4.543 4.556 -0.015 0.000 0.286 100 H C 1.106 176.329 175.328 -0.174 0.000 1.034 100 H CA 1.575 57.437 56.048 -0.310 0.000 1.278 100 H CB -0.728 28.859 29.762 -0.291 0.000 1.386 100 H HN 0.700 nan 8.280 nan 0.000 0.567 101 H N 1.249 119.975 119.070 -0.574 0.000 2.521 101 H HA 0.026 4.574 4.556 -0.013 0.000 0.286 101 H C 1.021 176.239 175.328 -0.183 0.000 1.034 101 H CA 0.797 56.626 56.048 -0.365 0.000 1.278 101 H CB 0.249 29.802 29.762 -0.348 0.000 1.386 101 H HN 0.634 nan 8.280 nan 0.000 0.567 102 E N 0.411 120.556 120.200 -0.091 0.000 2.437 102 E HA 0.175 4.517 4.350 -0.015 0.000 0.189 102 E C -0.155 176.358 176.600 -0.145 0.000 1.054 102 E CA -0.044 56.283 56.400 -0.122 0.000 0.874 102 E CB 0.534 30.134 29.700 -0.167 0.000 1.011 102 E HN 0.254 nan 8.360 nan 0.000 0.474 103 L N 0.940 122.129 121.223 -0.056 0.000 2.386 103 L HA 0.451 4.782 4.340 -0.015 0.000 0.271 103 L C -0.357 176.614 176.870 0.168 0.000 0.993 103 L CA -0.627 54.231 54.840 0.030 0.000 0.819 103 L CB 2.129 44.207 42.059 0.032 0.000 1.294 103 L HN -0.219 nan 8.230 nan 0.000 0.414 104 K N 3.782 124.305 120.400 0.206 0.000 2.371 104 K HA 0.530 4.842 4.320 -0.015 0.000 0.251 104 K C -2.621 174.170 176.600 0.318 0.000 0.934 104 K CA -1.718 54.713 56.287 0.239 0.000 0.798 104 K CB 2.694 35.275 32.500 0.134 0.000 1.204 104 K HN 0.223 nan 8.250 nan 0.000 0.427 105 P HA 0.128 nan 4.420 nan 0.000 0.279 105 P C -0.457 176.832 177.300 -0.018 0.000 1.239 105 P CA -0.241 62.881 63.100 0.036 0.000 0.789 105 P CB 0.721 32.434 31.700 0.021 0.000 0.933 106 L N 2.515 123.680 121.223 -0.096 0.000 2.464 106 L HA 0.077 4.409 4.340 -0.015 0.000 0.264 106 L C 1.842 178.641 176.870 -0.118 0.000 1.199 106 L CA -0.218 54.577 54.840 -0.076 0.000 0.818 106 L CB -0.044 41.966 42.059 -0.083 0.000 1.102 106 L HN 0.320 nan 8.230 nan 0.000 0.473 107 E N 0.488 120.636 120.200 -0.087 0.000 2.204 107 E HA -0.158 4.184 4.350 -0.015 0.000 0.194 107 E C 1.930 178.448 176.600 -0.137 0.000 0.989 107 E CA 1.312 57.658 56.400 -0.090 0.000 0.824 107 E CB -0.306 29.359 29.700 -0.058 0.000 0.756 107 E HN 0.835 nan 8.360 nan 0.000 0.477 108 C N -0.581 118.608 119.300 -0.184 0.000 2.437 108 C HA 0.104 4.555 4.460 -0.015 0.000 0.283 108 C C 1.452 176.238 174.990 -0.340 0.000 1.424 108 C CA -1.318 57.553 59.018 -0.244 0.000 1.782 108 C CB -1.315 26.259 27.740 -0.277 0.000 1.833 108 C HN 0.391 nan 8.230 nan 0.000 0.532 109 C N 2.885 121.970 119.300 -0.359 0.000 2.464 109 C HA 0.271 4.723 4.460 -0.015 0.000 0.370 109 C C 1.823 176.712 174.990 -0.169 0.000 1.267 109 C CA 0.081 58.946 59.018 -0.255 0.000 1.781 109 C CB -0.914 26.705 27.740 -0.202 0.000 2.431 109 C HN 0.758 nan 8.230 nan 0.000 0.556 110 E N 2.618 122.712 120.200 -0.176 0.000 2.358 110 E HA 0.016 4.357 4.350 -0.015 0.000 0.195 110 E C -0.084 176.078 176.600 -0.730 0.000 1.010 110 E CA 0.981 57.098 56.400 -0.472 0.000 0.856 110 E CB 0.167 29.498 29.700 -0.614 0.000 0.795 110 E HN 0.828 nan 8.360 nan 0.000 0.504 111 F N 0.673 120.654 119.950 0.052 0.000 2.688 111 F HA 0.373 4.894 4.527 -0.010 0.000 0.376 111 F C -2.396 173.460 175.800 0.093 0.000 1.428 111 F CA -2.273 55.764 58.000 0.061 0.000 1.156 111 F CB 1.064 40.108 39.000 0.073 0.000 1.141 111 F HN -0.114 nan 8.300 nan 0.000 0.521 112 P HA 0.042 nan 4.420 nan 0.000 0.274 112 P C 1.188 178.634 177.300 0.243 0.000 1.231 112 P CA -0.208 63.017 63.100 0.208 0.000 0.790 112 P CB 0.914 32.665 31.700 0.085 0.000 0.951 113 F N 2.390 122.419 119.950 0.132 0.000 2.063 113 F HA -0.275 4.242 4.527 -0.015 0.000 0.298 113 F C 2.224 178.003 175.800 -0.037 0.000 1.105 113 F CA 2.624 60.553 58.000 -0.118 0.000 1.215 113 F CB -0.896 37.693 39.000 -0.686 0.000 0.972 113 F HN 0.406 nan 8.300 nan 0.000 0.483 114 G N -0.976 107.792 108.800 -0.053 0.000 2.470 114 G HA2 -0.290 3.662 3.960 -0.015 0.000 0.220 114 G HA3 -0.290 3.662 3.960 -0.015 0.000 0.220 114 G C 1.575 176.379 174.900 -0.160 0.000 1.121 114 G CA 0.925 45.932 45.100 -0.154 0.000 0.766 114 G HN 0.545 nan 8.290 nan 0.000 0.553 115 S N 0.040 115.689 115.700 -0.086 0.000 2.547 115 S HA 0.034 4.495 4.470 -0.015 0.000 0.235 115 S C 1.083 175.639 174.600 -0.073 0.000 0.980 115 S CA 0.818 58.986 58.200 -0.053 0.000 0.941 115 S CB -0.214 62.978 63.200 -0.012 0.000 0.763 115 S HN 0.476 nan 8.310 nan 0.000 0.532 116 K N 1.170 121.479 120.400 -0.153 0.000 3.451 116 K HA -0.204 4.107 4.320 -0.015 0.000 0.273 116 K C -0.225 176.346 176.600 -0.048 0.000 0.944 116 K CA 0.587 56.788 56.287 -0.145 0.000 0.734 116 K CB -1.537 30.877 32.500 -0.144 0.000 1.437 116 K HN 0.691 nan 8.250 nan 0.000 0.454 117 Q N 0.040 119.844 119.800 0.007 0.000 2.207 117 Q HA 0.282 4.614 4.340 -0.015 0.000 0.237 117 Q C 1.087 177.113 176.000 0.044 0.000 0.998 117 Q CA -0.931 54.908 55.803 0.060 0.000 0.951 117 Q CB 0.809 29.648 28.738 0.168 0.000 1.213 117 Q HN 0.071 nan 8.270 nan 0.000 0.499 118 K N 0.429 120.856 120.400 0.045 0.000 2.044 118 K HA -0.117 4.194 4.320 -0.015 0.000 0.210 118 K C 0.089 176.683 176.600 -0.010 0.000 1.049 118 K CA 1.259 57.554 56.287 0.012 0.000 0.927 118 K CB 0.204 32.707 32.500 0.005 0.000 0.713 118 K HN 0.408 nan 8.250 nan 0.000 0.443 119 E N 0.493 120.673 120.200 -0.034 0.000 2.214 119 E HA 0.229 4.570 4.350 -0.015 0.000 0.274 119 E C -1.156 175.453 176.600 0.014 0.000 0.977 119 E CA -0.410 55.923 56.400 -0.111 0.000 0.827 119 E CB 2.238 31.684 29.700 -0.424 0.000 1.130 119 E HN -0.173 nan 8.360 nan 0.000 0.394 120 V N 1.841 121.784 119.914 0.048 0.000 2.588 120 V HA 0.251 4.363 4.120 -0.015 0.000 0.304 120 V C -0.620 175.593 176.094 0.199 0.000 1.042 120 V CA -0.768 61.634 62.300 0.170 0.000 0.877 120 V CB 1.706 33.651 31.823 0.203 0.000 0.996 120 V HN 0.900 nan 8.190 nan 0.000 0.425 121 C N 7.176 126.664 119.300 0.313 0.000 2.527 121 C HA 0.571 5.023 4.460 -0.015 0.000 0.396 121 C C 1.159 176.395 174.990 0.410 0.000 1.289 121 C CA -0.001 59.208 59.018 0.319 0.000 2.047 121 C CB -0.277 27.687 27.740 0.374 0.000 2.568 121 C HN 0.920 nan 8.230 nan 0.000 0.573 122 I N 2.563 123.307 120.570 0.290 0.000 4.147 122 I HA 0.337 4.498 4.170 -0.015 0.000 0.329 122 I C 0.467 176.745 176.117 0.268 0.000 1.424 122 I CA -0.012 61.480 61.300 0.320 0.000 1.127 122 I CB -1.082 37.048 38.000 0.217 0.000 1.128 122 I HN 0.551 nan 8.210 nan 0.000 0.417 123 N N 4.040 122.844 118.700 0.173 0.000 2.429 123 N HA 0.082 4.813 4.740 -0.015 0.000 0.271 123 N C -1.530 174.137 175.510 0.262 0.000 1.272 123 N CA -1.271 51.810 53.050 0.052 0.000 0.921 123 N CB 1.114 39.392 38.487 -0.349 0.000 1.128 123 N HN 0.079 nan 8.380 nan 0.000 0.481 124 P HA -0.081 nan 4.420 nan 0.000 0.220 124 P C 0.212 177.533 177.300 0.035 0.000 1.148 124 P CA 1.252 64.429 63.100 0.129 0.000 0.803 124 P CB -0.031 31.612 31.700 -0.096 0.000 0.782 125 Y N -2.078 118.347 120.300 0.209 0.000 2.470 125 Y HA 0.081 4.620 4.550 -0.018 0.000 0.284 125 Y C 1.773 177.881 175.900 0.347 0.000 1.188 125 Y CA 0.435 58.668 58.100 0.222 0.000 1.269 125 Y CB -0.940 37.594 38.460 0.122 0.000 1.094 125 Y HN 0.232 nan 8.280 nan 0.000 0.518 126 H N -1.537 117.668 119.070 0.226 0.000 2.517 126 H HA 0.167 4.717 4.556 -0.009 0.000 0.282 126 H C -0.774 174.419 175.328 -0.226 0.000 1.023 126 H CA -0.012 56.033 56.048 -0.006 0.000 1.169 126 H CB 0.348 30.058 29.762 -0.088 0.000 1.454 126 H HN 0.158 nan 8.280 nan 0.000 0.556 127 Y N 0.911 121.418 120.300 0.345 0.000 2.553 127 Y HA 0.240 4.780 4.550 -0.016 0.000 0.347 127 Y C -0.321 175.797 175.900 0.364 0.000 1.019 127 Y CA -1.243 57.052 58.100 0.326 0.000 1.032 127 Y CB 1.680 40.359 38.460 0.365 0.000 1.284 127 Y HN -0.015 nan 8.280 nan 0.000 0.466 128 K N 1.141 121.785 120.400 0.406 0.000 2.328 128 K HA 0.707 5.019 4.320 -0.015 0.000 0.246 128 K C -1.214 175.381 176.600 -0.009 0.000 0.955 128 K CA -1.203 55.240 56.287 0.261 0.000 0.817 128 K CB 2.752 35.353 32.500 0.167 0.000 1.208 128 K HN 0.649 nan 8.250 nan 0.000 0.432 129 R N 1.735 122.033 120.500 -0.337 0.000 2.349 129 R HA 0.400 4.731 4.340 -0.015 0.000 0.299 129 R C -0.406 175.716 176.300 -0.296 0.000 1.027 129 R CA -0.569 55.155 56.100 -0.628 0.000 0.958 129 R CB 1.248 30.721 30.300 -1.377 0.000 1.047 129 R HN 0.688 nan 8.270 nan 0.000 0.468 130 V N -0.349 119.430 119.914 -0.225 0.000 3.105 130 V HA 0.602 4.713 4.120 -0.015 0.000 0.311 130 V C -0.713 175.312 176.094 -0.116 0.000 1.287 130 V CA -0.904 61.323 62.300 -0.122 0.000 1.066 130 V CB 1.980 33.772 31.823 -0.051 0.000 1.105 130 V HN 0.673 nan 8.190 nan 0.000 0.462 131 E N 0.691 120.846 120.200 -0.074 0.000 3.029 131 E HA 0.836 5.177 4.350 -0.015 0.000 0.249 131 E C -0.326 176.242 176.600 -0.053 0.000 1.089 131 E CA 0.101 56.461 56.400 -0.066 0.000 1.089 131 E CB 1.402 31.070 29.700 -0.053 0.000 1.428 131 E HN 1.160 nan 8.360 nan 0.000 0.555 132 S N 0.000 115.665 115.700 -0.058 0.000 2.498 132 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 132 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 132 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517