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 1s3j_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSADQLXSDI QLSLQALFQK IQPEXLESXE KQGVTPAQLF VLASLKKHGS DATA SEQUENCE LKVSEIAERX EVKPSAVTLX ADRLEQKNLI ARTHNTKDRR VIDLSLTDEG DATA SEQUENCE DIKFEEVLAG RKAIXARYLS FLTEEEXLQA AHITAKLAQA A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.004 0.000 0.988 2 K CA 0.000 56.289 56.287 0.004 0.000 0.838 2 K CB 0.000 32.503 32.500 0.005 0.000 1.064 3 S N 1.143 116.845 115.700 0.004 0.000 2.596 3 S HA 0.285 4.754 4.470 -0.000 0.000 0.260 3 S C 1.340 175.942 174.600 0.004 0.000 1.336 3 S CA 0.462 58.664 58.200 0.003 0.000 0.993 3 S CB 1.305 64.506 63.200 0.003 0.000 0.923 3 S HN 0.708 nan 8.310 nan 0.000 0.567 4 A N 0.842 123.664 122.820 0.004 0.000 1.933 4 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 4 A C 2.011 179.596 177.584 0.003 0.000 1.175 4 A CA 1.792 53.831 52.037 0.004 0.000 0.628 4 A CB -1.078 17.924 19.000 0.004 0.000 0.814 4 A HN 1.011 nan 8.150 nan 0.000 0.444 5 D N -1.174 119.227 120.400 0.002 0.000 2.194 5 D HA -0.165 4.475 4.640 -0.000 0.000 0.204 5 D C 1.983 178.284 176.300 0.001 0.000 0.964 5 D CA 1.462 55.462 54.000 0.001 0.000 0.846 5 D CB -0.062 40.739 40.800 0.000 0.000 0.962 5 D HN 0.433 nan 8.370 nan 0.000 0.490 6 Q N 0.696 120.497 119.800 0.002 0.000 2.084 6 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 6 Q C 1.244 177.246 176.000 0.004 0.000 0.978 6 Q CA 0.683 56.488 55.803 0.003 0.000 0.844 6 Q CB -0.354 28.386 28.738 0.003 0.000 0.898 6 Q HN 0.327 nan 8.270 nan 0.000 0.426 10 D N 2.041 122.445 120.400 0.006 0.000 2.144 10 D HA 0.074 4.714 4.640 -0.000 0.000 0.200 10 D C 1.776 178.082 176.300 0.010 0.000 0.978 10 D CA 1.212 55.217 54.000 0.008 0.000 0.833 10 D CB -0.261 40.544 40.800 0.009 0.000 0.961 10 D HN 0.487 nan 8.370 nan 0.000 0.470 11 I N 0.670 121.245 120.570 0.009 0.000 2.179 11 I HA -0.314 3.855 4.170 -0.000 0.000 0.242 11 I C 2.478 178.600 176.117 0.008 0.000 1.088 11 I CA 1.028 62.334 61.300 0.010 0.000 1.357 11 I CB -0.109 37.895 38.000 0.006 0.000 1.051 11 I HN -0.060 nan 8.210 nan 0.000 0.409 12 Q N 1.308 121.110 119.800 0.003 0.000 2.096 12 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 12 Q C 2.021 178.027 176.000 0.011 0.000 0.982 12 Q CA 1.949 57.752 55.803 0.000 0.000 0.850 12 Q CB -0.478 28.257 28.738 -0.005 0.000 0.901 12 Q HN 0.522 nan 8.270 nan 0.000 0.422 13 L N -0.345 120.887 121.223 0.015 0.000 2.156 13 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 13 L C 2.356 179.244 176.870 0.030 0.000 1.095 13 L CA 1.068 55.921 54.840 0.022 0.000 0.770 13 L CB -0.375 41.695 42.059 0.017 0.000 0.914 13 L HN 0.129 nan 8.230 nan 0.000 0.439 14 S N 0.272 115.989 115.700 0.027 0.000 2.368 14 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 14 S C 1.991 176.619 174.600 0.046 0.000 1.029 14 S CA 1.100 59.320 58.200 0.035 0.000 0.988 14 S CB -0.268 62.950 63.200 0.030 0.000 0.838 14 S HN 0.284 nan 8.310 nan 0.000 0.462 15 L N 1.206 122.452 121.223 0.039 0.000 2.093 15 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 15 L C 2.809 179.731 176.870 0.087 0.000 1.085 15 L CA 1.297 56.164 54.840 0.045 0.000 0.755 15 L CB -0.525 41.540 42.059 0.011 0.000 0.904 15 L HN 0.306 nan 8.230 nan 0.000 0.435 16 Q N 0.552 120.399 119.800 0.079 0.000 2.084 16 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 16 Q C 2.156 178.246 176.000 0.149 0.000 0.978 16 Q CA 2.140 58.023 55.803 0.133 0.000 0.844 16 Q CB -0.236 28.553 28.738 0.085 0.000 0.898 16 Q HN 0.405 nan 8.270 nan 0.000 0.426 17 A N -0.010 122.865 122.820 0.091 0.000 1.969 17 A HA -0.048 4.271 4.320 -0.000 0.000 0.218 17 A C 2.096 179.723 177.584 0.073 0.000 1.169 17 A CA 1.142 53.221 52.037 0.070 0.000 0.635 17 A CB -0.580 18.450 19.000 0.050 0.000 0.810 17 A HN 0.452 nan 8.150 nan 0.000 0.445 18 L N -2.022 119.252 121.223 0.084 0.000 2.023 18 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 18 L C 2.447 179.331 176.870 0.023 0.000 1.073 18 L CA 1.632 56.506 54.840 0.056 0.000 0.745 18 L CB -0.580 41.504 42.059 0.042 0.000 0.900 18 L HN 0.518 nan 8.230 nan 0.000 0.435 19 F N 1.408 121.321 119.950 -0.061 0.000 2.154 19 F HA -0.313 4.214 4.527 -0.000 0.000 0.301 19 F C 2.656 178.434 175.800 -0.037 0.000 1.087 19 F CA 2.058 60.021 58.000 -0.061 0.000 1.274 19 F CB -0.367 38.609 39.000 -0.040 0.000 1.009 19 F HN 0.240 nan 8.300 nan 0.000 0.485 20 Q N -0.194 119.465 119.800 -0.235 0.000 2.378 20 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 20 Q C 1.805 177.673 176.000 -0.220 0.000 0.954 20 Q CA 1.121 56.722 55.803 -0.336 0.000 0.901 20 Q CB -0.263 28.416 28.738 -0.100 0.000 0.981 20 Q HN 0.426 nan 8.270 nan 0.000 0.483 21 K N 0.473 120.801 120.400 -0.120 0.000 2.128 21 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 21 K C 1.878 178.447 176.600 -0.052 0.000 1.050 21 K CA 0.596 56.865 56.287 -0.029 0.000 0.966 21 K CB 0.243 32.805 32.500 0.103 0.000 0.759 21 K HN 0.151 nan 8.250 nan 0.000 0.454 22 I N 0.874 121.348 120.570 -0.158 0.000 2.333 22 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 22 I C 2.637 178.655 176.117 -0.165 0.000 1.106 22 I CA 0.980 62.164 61.300 -0.194 0.000 1.411 22 I CB -0.108 37.686 38.000 -0.343 0.000 1.082 22 I HN 0.268 nan 8.210 nan 0.000 0.420 23 Q N 1.374 120.994 119.800 -0.301 0.000 2.014 23 Q HA -0.213 4.127 4.340 -0.000 0.000 0.207 23 Q C -0.560 175.341 176.000 -0.166 0.000 0.993 23 Q CA 2.417 58.051 55.803 -0.281 0.000 0.850 23 Q CB -0.902 27.480 28.738 -0.593 0.000 0.916 23 Q HN 0.305 nan 8.270 nan 0.000 0.417 24 P HA -0.138 nan 4.420 nan 0.000 0.217 24 P C 0.230 177.504 177.300 -0.043 0.000 1.150 24 P CA 1.088 64.134 63.100 -0.090 0.000 0.832 24 P CB -0.162 31.488 31.700 -0.085 0.000 0.787 28 E N 0.613 120.812 120.200 -0.001 0.000 2.038 28 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 28 E C 1.241 177.844 176.600 0.005 0.000 1.000 28 E CA 1.290 57.691 56.400 0.002 0.000 0.803 28 E CB 0.221 29.921 29.700 0.001 0.000 0.750 28 E HN 0.318 nan 8.360 nan 0.000 0.448 32 K N 1.424 121.830 120.400 0.009 0.000 2.097 32 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 32 K C 1.727 178.332 176.600 0.009 0.000 1.050 32 K CA 1.278 57.570 56.287 0.007 0.000 0.938 32 K CB 0.244 32.747 32.500 0.004 0.000 0.718 32 K HN -0.004 nan 8.250 nan 0.000 0.442 33 Q N -0.634 119.172 119.800 0.010 0.000 2.436 33 Q HA -0.004 4.336 4.340 -0.000 0.000 0.209 33 Q C 0.929 176.941 176.000 0.020 0.000 0.965 33 Q CA 1.102 56.913 55.803 0.013 0.000 0.910 33 Q CB 0.434 29.180 28.738 0.012 0.000 0.980 33 Q HN 0.612 nan 8.270 nan 0.000 0.491 34 G N 0.411 109.223 108.800 0.020 0.000 2.182 34 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.248 34 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.248 34 G C -0.246 174.672 174.900 0.030 0.000 1.042 34 G CA 0.222 45.335 45.100 0.022 0.000 0.775 34 G HN 0.199 nan 8.290 nan 0.000 0.501 35 V N 0.971 120.906 119.914 0.036 0.000 2.623 35 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 35 V C 0.714 176.838 176.094 0.049 0.000 1.054 35 V CA -0.151 62.178 62.300 0.049 0.000 0.882 35 V CB 1.980 33.842 31.823 0.066 0.000 1.002 35 V HN 0.787 nan 8.190 nan 0.000 0.424 36 T N 2.908 117.493 114.554 0.051 0.000 2.849 36 T HA 0.360 4.709 4.350 -0.000 0.000 0.284 36 T C -1.830 172.912 174.700 0.070 0.000 1.004 36 T CA -1.674 60.456 62.100 0.050 0.000 1.021 36 T CB 1.408 70.301 68.868 0.040 0.000 1.013 36 T HN 0.416 nan 8.240 nan 0.000 0.527 37 P HA -0.021 nan 4.420 nan 0.000 0.218 37 P C 1.586 178.959 177.300 0.122 0.000 1.148 37 P CA 1.300 64.458 63.100 0.096 0.000 0.822 37 P CB -0.293 31.455 31.700 0.080 0.000 0.784 38 A N -0.315 122.555 122.820 0.084 0.000 1.898 38 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 38 A C 2.259 179.911 177.584 0.112 0.000 1.181 38 A CA 1.540 53.620 52.037 0.073 0.000 0.620 38 A CB -1.320 17.694 19.000 0.023 0.000 0.819 38 A HN 0.164 nan 8.150 nan 0.000 0.442 39 Q N -1.056 118.801 119.800 0.094 0.000 2.124 39 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 39 Q C 2.020 178.100 176.000 0.133 0.000 0.977 39 Q CA 1.400 57.260 55.803 0.096 0.000 0.850 39 Q CB -0.321 28.459 28.738 0.071 0.000 0.901 39 Q HN 0.579 nan 8.270 nan 0.000 0.429 40 L N -0.208 121.112 121.223 0.161 0.000 2.083 40 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 40 L C 1.879 178.876 176.870 0.212 0.000 1.083 40 L CA 1.608 56.571 54.840 0.206 0.000 0.752 40 L CB -0.448 41.730 42.059 0.199 0.000 0.899 40 L HN 0.194 nan 8.230 nan 0.000 0.433 41 F N -1.419 118.575 119.950 0.074 0.000 2.234 41 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 41 F C 2.091 177.892 175.800 0.001 0.000 1.087 41 F CA 1.337 59.366 58.000 0.048 0.000 1.340 41 F CB 0.038 39.062 39.000 0.039 0.000 1.031 41 F HN -0.085 nan 8.300 nan 0.000 0.500 42 V N 0.794 120.869 119.914 0.268 0.000 2.295 42 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 42 V C 2.335 178.429 176.094 0.000 0.000 1.049 42 V CA 1.905 64.288 62.300 0.139 0.000 1.024 42 V CB -0.693 31.181 31.823 0.085 0.000 0.648 42 V HN 0.340 nan 8.190 nan 0.000 0.447 43 L N 0.203 121.400 121.223 -0.043 0.000 2.017 43 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 43 L C 2.792 179.311 176.870 -0.586 0.000 1.073 43 L CA 1.646 56.360 54.840 -0.209 0.000 0.745 43 L CB -0.974 41.043 42.059 -0.071 0.000 0.894 43 L HN 0.365 nan 8.230 nan 0.000 0.432 44 A N -0.275 122.174 122.820 -0.618 0.000 1.908 44 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 44 A C 2.509 179.824 177.584 -0.448 0.000 1.181 44 A CA 2.239 53.816 52.037 -0.766 0.000 0.627 44 A CB -0.615 18.191 19.000 -0.324 0.000 0.818 44 A HN 0.408 nan 8.150 nan 0.000 0.445 45 S N -0.219 115.327 115.700 -0.257 0.000 2.383 45 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 45 S C 1.767 176.381 174.600 0.024 0.000 1.026 45 S CA 1.284 59.465 58.200 -0.032 0.000 0.981 45 S CB -0.368 62.880 63.200 0.080 0.000 0.818 45 S HN 0.514 nan 8.310 nan 0.000 0.472 46 L N 0.915 122.086 121.223 -0.087 0.000 2.109 46 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 46 L C 2.487 179.284 176.870 -0.122 0.000 1.086 46 L CA 0.963 55.763 54.840 -0.067 0.000 0.760 46 L CB -0.438 41.576 42.059 -0.075 0.000 0.910 46 L HN 0.187 nan 8.230 nan 0.000 0.437 47 K N 1.175 121.420 120.400 -0.259 0.000 2.032 47 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 47 K C 2.092 178.577 176.600 -0.192 0.000 1.048 47 K CA 1.745 57.879 56.287 -0.255 0.000 0.927 47 K CB -0.095 32.126 32.500 -0.466 0.000 0.712 47 K HN 0.021 nan 8.250 nan 0.000 0.441 48 K N -1.205 119.049 120.400 -0.244 0.000 2.062 48 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 48 K C 1.152 177.472 176.600 -0.467 0.000 1.051 48 K CA 1.582 57.652 56.287 -0.362 0.000 0.941 48 K CB -0.031 32.187 32.500 -0.470 0.000 0.719 48 K HN 0.374 nan 8.250 nan 0.000 0.440 49 H N -1.793 117.234 119.070 -0.071 0.000 2.652 49 H HA 0.318 4.873 4.556 -0.000 0.000 0.274 49 H C 0.970 176.274 175.328 -0.039 0.000 1.021 49 H CA 0.229 56.250 56.048 -0.045 0.000 1.187 49 H CB 1.277 31.018 29.762 -0.035 0.000 1.505 49 H HN 0.469 nan 8.280 nan 0.000 0.530 50 G N 0.520 109.335 108.800 0.026 0.000 5.426 50 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.297 50 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.297 50 G C 0.326 175.233 174.900 0.012 0.000 1.422 50 G CA 0.330 45.436 45.100 0.010 0.000 0.938 50 G HN 0.405 nan 8.290 nan 0.000 0.754 51 S N 0.207 115.922 115.700 0.025 0.000 2.547 51 S HA 0.790 5.260 4.470 -0.000 0.000 0.281 51 S C -0.561 174.047 174.600 0.014 0.000 1.118 51 S CA -0.588 57.619 58.200 0.012 0.000 0.947 51 S CB 2.000 65.204 63.200 0.007 0.000 1.053 51 S HN 0.727 nan 8.310 nan 0.000 0.482 52 L N 2.027 123.251 121.223 0.001 0.000 2.409 52 L HA 0.542 4.881 4.340 -0.000 0.000 0.262 52 L C -0.331 176.530 176.870 -0.015 0.000 0.992 52 L CA -1.047 53.786 54.840 -0.013 0.000 0.817 52 L CB 1.956 44.000 42.059 -0.025 0.000 1.350 52 L HN 0.433 nan 8.230 nan 0.000 0.411 53 K N 0.374 120.763 120.400 -0.019 0.000 2.219 53 K HA 0.155 4.475 4.320 -0.000 0.000 0.258 53 K C 0.849 177.438 176.600 -0.018 0.000 1.008 53 K CA -0.485 55.791 56.287 -0.018 0.000 0.928 53 K CB 1.444 33.934 32.500 -0.017 0.000 0.983 53 K HN 0.308 nan 8.250 nan 0.000 0.484 54 V N 1.468 121.371 119.914 -0.018 0.000 2.332 54 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 54 V C 2.439 178.521 176.094 -0.019 0.000 1.055 54 V CA 2.467 64.758 62.300 -0.016 0.000 1.038 54 V CB -0.727 31.085 31.823 -0.017 0.000 0.651 54 V HN 0.980 nan 8.190 nan 0.000 0.450 55 S N -0.059 115.629 115.700 -0.020 0.000 2.382 55 S HA -0.256 4.214 4.470 -0.000 0.000 0.228 55 S C 1.795 176.379 174.600 -0.026 0.000 1.027 55 S CA 1.698 59.885 58.200 -0.022 0.000 0.991 55 S CB -0.502 62.687 63.200 -0.019 0.000 0.823 55 S HN 0.732 nan 8.310 nan 0.000 0.469 56 E N 1.016 121.198 120.200 -0.030 0.000 2.106 56 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 56 E C 2.043 178.622 176.600 -0.035 0.000 0.984 56 E CA 1.209 57.584 56.400 -0.042 0.000 0.806 56 E CB -0.307 29.358 29.700 -0.058 0.000 0.750 56 E HN 0.568 nan 8.360 nan 0.000 0.458 57 I N 1.016 121.575 120.570 -0.017 0.000 2.286 57 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 57 I C 2.528 178.641 176.117 -0.006 0.000 1.104 57 I CA 0.704 62.015 61.300 0.017 0.000 1.397 57 I CB -0.242 37.775 38.000 0.029 0.000 1.072 57 I HN 0.079 nan 8.210 nan 0.000 0.417 58 A N 0.479 123.281 122.820 -0.029 0.000 1.883 58 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 58 A C 2.215 179.762 177.584 -0.062 0.000 1.186 58 A CA 1.762 53.767 52.037 -0.053 0.000 0.624 58 A CB -0.606 18.369 19.000 -0.041 0.000 0.822 58 A HN 0.422 nan 8.150 nan 0.000 0.444 59 E N -0.218 119.957 120.200 -0.041 0.000 2.077 59 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 59 E C 1.076 177.658 176.600 -0.030 0.000 0.989 59 E CA 0.474 56.853 56.400 -0.036 0.000 0.800 59 E CB -0.081 29.602 29.700 -0.028 0.000 0.746 59 E HN 0.531 nan 8.360 nan 0.000 0.452 63 V N -3.026 116.821 119.914 -0.111 0.000 3.141 63 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 63 V C -0.408 175.647 176.094 -0.064 0.000 1.157 63 V CA -1.194 61.054 62.300 -0.087 0.000 1.041 63 V CB 2.043 33.805 31.823 -0.100 0.000 1.071 63 V HN 0.075 nan 8.190 nan 0.000 0.441 64 K N 2.018 122.389 120.400 -0.049 0.000 2.295 64 K HA 0.316 4.635 4.320 -0.000 0.000 0.270 64 K C -1.919 174.660 176.600 -0.035 0.000 1.011 64 K CA -1.074 55.191 56.287 -0.037 0.000 0.953 64 K CB 1.018 33.500 32.500 -0.029 0.000 0.956 64 K HN 0.497 nan 8.250 nan 0.000 0.477 65 P HA -0.272 nan 4.420 nan 0.000 0.216 65 P C 1.306 178.593 177.300 -0.022 0.000 1.153 65 P CA 1.547 64.632 63.100 -0.025 0.000 0.858 65 P CB 0.127 31.814 31.700 -0.021 0.000 0.789 66 S N -0.495 115.193 115.700 -0.019 0.000 2.387 66 S HA -0.230 4.239 4.470 -0.000 0.000 0.230 66 S C 2.069 176.658 174.600 -0.017 0.000 1.035 66 S CA 1.472 59.662 58.200 -0.016 0.000 1.014 66 S CB -1.480 61.712 63.200 -0.014 0.000 0.836 66 S HN 0.150 nan 8.310 nan 0.000 0.466 67 A N 1.422 124.229 122.820 -0.022 0.000 1.898 67 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 67 A C 2.436 180.008 177.584 -0.021 0.000 1.181 67 A CA 1.558 53.581 52.037 -0.023 0.000 0.620 67 A CB -1.076 17.905 19.000 -0.032 0.000 0.819 67 A HN 0.494 nan 8.150 nan 0.000 0.442 68 V N -0.147 119.752 119.914 -0.024 0.000 2.490 68 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 68 V C 2.644 178.732 176.094 -0.011 0.000 1.061 68 V CA 2.320 64.609 62.300 -0.018 0.000 1.064 68 V CB -1.240 30.570 31.823 -0.021 0.000 0.670 68 V HN 0.589 nan 8.190 nan 0.000 0.461 69 T N 0.007 114.553 114.554 -0.013 0.000 2.821 69 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 69 T C 1.021 175.715 174.700 -0.009 0.000 1.046 69 T CA 0.781 62.873 62.100 -0.012 0.000 1.139 69 T CB -0.152 68.709 68.868 -0.013 0.000 0.871 69 T HN 0.178 nan 8.240 nan 0.000 0.454 73 D N 0.230 120.628 120.400 -0.004 0.000 2.097 73 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 73 D C 1.942 178.242 176.300 0.000 0.000 0.984 73 D CA 1.763 55.761 54.000 -0.004 0.000 0.826 73 D CB 0.114 40.911 40.800 -0.004 0.000 0.973 73 D HN 0.246 nan 8.370 nan 0.000 0.460 74 R N 0.194 120.697 120.500 0.004 0.000 2.092 74 R HA 0.059 4.398 4.340 -0.000 0.000 0.231 74 R C 2.247 178.553 176.300 0.011 0.000 1.119 74 R CA 1.054 57.159 56.100 0.008 0.000 0.970 74 R CB -0.915 29.391 30.300 0.010 0.000 0.864 74 R HN 0.325 nan 8.270 nan 0.000 0.440 75 L N 0.240 121.470 121.223 0.012 0.000 2.141 75 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 75 L C 2.496 179.371 176.870 0.009 0.000 1.094 75 L CA 1.616 56.465 54.840 0.015 0.000 0.763 75 L CB -0.430 41.639 42.059 0.018 0.000 0.908 75 L HN 0.347 nan 8.230 nan 0.000 0.437 76 E N -0.031 120.171 120.200 0.003 0.000 2.072 76 E HA -0.279 4.071 4.350 -0.000 0.000 0.191 76 E C 2.175 178.776 176.600 0.002 0.000 0.985 76 E CA 1.033 57.433 56.400 -0.000 0.000 0.801 76 E CB 0.053 29.748 29.700 -0.007 0.000 0.750 76 E HN 0.461 nan 8.360 nan 0.000 0.452 77 Q N 0.583 120.385 119.800 0.004 0.000 2.096 77 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 77 Q C 1.681 177.685 176.000 0.008 0.000 0.982 77 Q CA 1.606 57.412 55.803 0.005 0.000 0.850 77 Q CB 0.091 28.833 28.738 0.005 0.000 0.901 77 Q HN 0.101 nan 8.270 nan 0.000 0.422 78 K N 0.141 120.547 120.400 0.010 0.000 2.504 78 K HA -0.054 4.266 4.320 -0.000 0.000 0.195 78 K C 0.472 177.080 176.600 0.013 0.000 1.036 78 K CA 0.445 56.740 56.287 0.013 0.000 0.984 78 K CB 0.142 32.653 32.500 0.018 0.000 0.788 78 K HN 0.204 nan 8.250 nan 0.000 0.488 79 N N 0.305 119.011 118.700 0.011 0.000 2.776 79 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 79 N C 0.017 175.535 175.510 0.013 0.000 1.111 79 N CA 0.490 53.546 53.050 0.010 0.000 0.711 79 N CB -1.374 37.119 38.487 0.010 0.000 1.065 79 N HN 0.210 nan 8.380 nan 0.000 0.556 80 L N -0.668 120.564 121.223 0.015 0.000 2.463 80 L HA 0.302 4.642 4.340 -0.000 0.000 0.219 80 L C 1.380 178.257 176.870 0.011 0.000 1.088 80 L CA 0.505 55.356 54.840 0.020 0.000 0.849 80 L CB -0.077 42.000 42.059 0.030 0.000 1.012 80 L HN 0.359 nan 8.230 nan 0.000 0.468 81 I N -3.640 116.933 120.570 0.005 0.000 3.074 81 I HA 0.851 5.021 4.170 -0.000 0.000 0.310 81 I C -0.933 175.181 176.117 -0.006 0.000 1.153 81 I CA -1.010 60.288 61.300 -0.003 0.000 0.993 81 I CB 2.119 40.116 38.000 -0.006 0.000 1.237 81 I HN -0.235 nan 8.210 nan 0.000 0.443 82 A N 2.983 125.796 122.820 -0.011 0.000 2.355 82 A HA 0.809 5.129 4.320 -0.000 0.000 0.324 82 A C -0.676 176.892 177.584 -0.027 0.000 1.117 82 A CA -0.841 51.187 52.037 -0.016 0.000 0.785 82 A CB 1.274 20.267 19.000 -0.012 0.000 1.254 82 A HN 0.787 nan 8.150 nan 0.000 0.453 83 R N 0.961 121.436 120.500 -0.041 0.000 2.343 83 R HA 0.621 4.961 4.340 -0.000 0.000 0.320 83 R C -0.603 175.635 176.300 -0.102 0.000 0.956 83 R CA -0.251 55.807 56.100 -0.069 0.000 0.836 83 R CB 1.867 32.121 30.300 -0.077 0.000 1.151 83 R HN 0.878 nan 8.270 nan 0.000 0.450 84 T N -1.404 113.081 114.554 -0.115 0.000 2.883 84 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 84 T C -0.453 174.142 174.700 -0.175 0.000 1.117 84 T CA -1.053 60.974 62.100 -0.122 0.000 1.006 84 T CB 1.191 70.046 68.868 -0.023 0.000 1.191 84 T HN 0.525 nan 8.240 nan 0.000 0.508 85 H N 1.412 120.482 119.070 0.000 0.000 2.722 85 H HA 0.329 4.885 4.556 -0.000 0.000 0.328 85 H C 0.906 176.234 175.328 -0.000 0.000 1.067 85 H CA -0.084 55.964 56.048 -0.000 0.000 1.447 85 H CB 0.464 30.226 29.762 0.000 0.000 1.469 85 H HN 0.557 nan 8.280 nan 0.000 0.544 86 N N 1.446 120.203 118.700 0.096 0.000 2.479 86 N HA -0.082 4.658 4.740 -0.000 0.000 0.257 86 N C 0.997 176.544 175.510 0.061 0.000 1.232 86 N CA 0.485 53.569 53.050 0.056 0.000 0.920 86 N CB 0.986 39.495 38.487 0.035 0.000 1.105 86 N HN 0.808 nan 8.380 nan 0.000 0.444 87 T N 0.987 115.565 114.554 0.039 0.000 2.857 87 T HA -0.101 4.248 4.350 -0.000 0.000 0.266 87 T C 1.738 176.451 174.700 0.021 0.000 1.048 87 T CA 0.866 62.984 62.100 0.029 0.000 1.139 87 T CB 0.042 68.922 68.868 0.020 0.000 0.874 87 T HN 0.562 nan 8.240 nan 0.000 0.455 88 K N 1.178 121.590 120.400 0.019 0.000 2.031 88 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 88 K C 0.104 176.713 176.600 0.015 0.000 1.049 88 K CA 1.325 57.620 56.287 0.014 0.000 0.939 88 K CB 0.068 32.575 32.500 0.011 0.000 0.717 88 K HN 0.297 nan 8.250 nan 0.000 0.438 89 D N -0.123 120.291 120.400 0.022 0.000 2.575 89 D HA 0.146 4.786 4.640 -0.000 0.000 0.250 89 D C 0.284 176.613 176.300 0.048 0.000 1.279 89 D CA -0.311 53.705 54.000 0.026 0.000 0.925 89 D CB 1.198 42.010 40.800 0.021 0.000 1.261 89 D HN -0.074 nan 8.370 nan 0.000 0.567 90 R N 2.384 122.914 120.500 0.050 0.000 2.193 90 R HA -0.002 4.337 4.340 -0.000 0.000 0.229 90 R C 1.461 177.876 176.300 0.191 0.000 1.110 90 R CA 0.645 56.803 56.100 0.097 0.000 0.988 90 R CB -0.119 30.170 30.300 -0.018 0.000 0.871 90 R HN 0.461 nan 8.270 nan 0.000 0.458 91 R N -0.021 120.545 120.500 0.110 0.000 2.276 91 R HA 0.070 4.410 4.340 -0.000 0.000 0.203 91 R C 0.445 176.790 176.300 0.075 0.000 1.017 91 R CA 0.178 56.343 56.100 0.109 0.000 1.010 91 R CB 0.187 30.521 30.300 0.056 0.000 0.900 91 R HN -0.110 nan 8.270 nan 0.000 0.469 92 V N 1.959 121.908 119.914 0.059 0.000 2.644 92 V HA 0.157 4.277 4.120 -0.000 0.000 0.295 92 V C 0.248 176.345 176.094 0.005 0.000 1.053 92 V CA -0.544 61.770 62.300 0.024 0.000 0.987 92 V CB 1.814 33.648 31.823 0.017 0.000 1.006 92 V HN 0.065 nan 8.190 nan 0.000 0.472 93 I N 3.073 123.627 120.570 -0.026 0.000 2.359 93 I HA 0.409 4.579 4.170 -0.000 0.000 0.294 93 I C -0.208 175.885 176.117 -0.040 0.000 0.987 93 I CA -0.500 60.761 61.300 -0.064 0.000 1.225 93 I CB 1.487 39.443 38.000 -0.074 0.000 1.366 93 I HN 0.558 nan 8.210 nan 0.000 0.466 94 D N 6.593 126.968 120.400 -0.041 0.000 2.210 94 D HA 0.498 5.138 4.640 -0.000 0.000 0.249 94 D C -0.093 176.188 176.300 -0.032 0.000 1.062 94 D CA -0.221 53.763 54.000 -0.026 0.000 0.891 94 D CB 2.066 42.858 40.800 -0.013 0.000 1.186 94 D HN 0.254 nan 8.370 nan 0.000 0.432 95 L N 1.332 122.541 121.223 -0.022 0.000 2.317 95 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 95 L C 0.281 177.142 176.870 -0.015 0.000 1.024 95 L CA -0.529 54.300 54.840 -0.020 0.000 0.810 95 L CB 1.422 43.472 42.059 -0.015 0.000 1.240 95 L HN 0.419 nan 8.230 nan 0.000 0.427 96 S N 1.991 117.682 115.700 -0.016 0.000 2.607 96 S HA 0.623 5.093 4.470 -0.000 0.000 0.273 96 S C -0.774 173.815 174.600 -0.018 0.000 1.148 96 S CA -1.044 57.147 58.200 -0.015 0.000 0.833 96 S CB 1.518 64.712 63.200 -0.010 0.000 1.130 96 S HN 0.415 nan 8.310 nan 0.000 0.470 97 L N 2.217 123.425 121.223 -0.024 0.000 2.439 97 L HA 0.369 4.708 4.340 -0.000 0.000 0.269 97 L C 1.140 178.005 176.870 -0.008 0.000 1.179 97 L CA -0.274 54.553 54.840 -0.022 0.000 0.828 97 L CB 0.812 42.850 42.059 -0.033 0.000 1.106 97 L HN 1.009 nan 8.230 nan 0.000 0.467 98 T N -2.803 111.751 114.554 -0.000 0.000 2.881 98 T HA 0.152 4.502 4.350 -0.000 0.000 0.278 98 T C 0.662 175.369 174.700 0.011 0.000 0.982 98 T CA -0.903 61.200 62.100 0.005 0.000 0.989 98 T CB 1.234 70.107 68.868 0.008 0.000 1.058 98 T HN 0.480 nan 8.240 nan 0.000 0.529 99 D N 0.476 120.883 120.400 0.013 0.000 2.178 99 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 99 D C 1.866 178.181 176.300 0.024 0.000 0.980 99 D CA 1.202 55.212 54.000 0.017 0.000 0.842 99 D CB -0.092 40.717 40.800 0.014 0.000 0.948 99 D HN 0.709 nan 8.370 nan 0.000 0.472 100 E N 0.378 120.592 120.200 0.022 0.000 2.110 100 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 100 E C 2.200 178.823 176.600 0.039 0.000 0.988 100 E CA 1.155 57.571 56.400 0.026 0.000 0.804 100 E CB -0.450 29.263 29.700 0.021 0.000 0.745 100 E HN 0.300 nan 8.360 nan 0.000 0.458 101 G N 0.596 109.418 108.800 0.037 0.000 2.408 101 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 101 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 101 G C 1.335 176.287 174.900 0.085 0.000 1.150 101 G CA 0.949 46.080 45.100 0.051 0.000 0.776 101 G HN 0.264 nan 8.290 nan 0.000 0.542 102 D N 0.430 120.871 120.400 0.068 0.000 2.117 102 D HA -0.081 4.558 4.640 -0.000 0.000 0.197 102 D C 2.438 178.816 176.300 0.130 0.000 0.987 102 D CA 0.753 54.813 54.000 0.101 0.000 0.829 102 D CB -0.164 40.671 40.800 0.057 0.000 0.961 102 D HN 0.358 nan 8.370 nan 0.000 0.460 103 I N -0.159 120.458 120.570 0.079 0.000 2.179 103 I HA -0.220 3.949 4.170 -0.000 0.000 0.242 103 I C 2.330 178.483 176.117 0.061 0.000 1.088 103 I CA 1.003 62.337 61.300 0.057 0.000 1.357 103 I CB -0.248 37.772 38.000 0.035 0.000 1.051 103 I HN -0.011 nan 8.210 nan 0.000 0.409 104 K N 1.158 121.604 120.400 0.075 0.000 2.044 104 K HA -0.267 4.052 4.320 -0.000 0.000 0.210 104 K C 2.103 178.761 176.600 0.097 0.000 1.049 104 K CA 1.869 58.201 56.287 0.074 0.000 0.927 104 K CB -0.613 31.936 32.500 0.081 0.000 0.713 104 K HN 0.179 nan 8.250 nan 0.000 0.443 105 F N 1.783 121.732 119.950 -0.002 0.000 2.095 105 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 105 F C 1.879 177.673 175.800 -0.010 0.000 1.104 105 F CA 1.743 59.739 58.000 -0.007 0.000 1.232 105 F CB -0.189 38.804 39.000 -0.012 0.000 0.987 105 F HN 0.131 nan 8.300 nan 0.000 0.475 106 E N 0.464 120.609 120.200 -0.091 0.000 2.106 106 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 106 E C 2.157 178.655 176.600 -0.171 0.000 0.984 106 E CA 1.313 57.601 56.400 -0.187 0.000 0.806 106 E CB -0.460 29.216 29.700 -0.040 0.000 0.750 106 E HN 0.619 nan 8.360 nan 0.000 0.458 107 E N 0.343 120.486 120.200 -0.095 0.000 2.110 107 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 107 E C 2.166 178.707 176.600 -0.098 0.000 0.988 107 E CA 1.023 57.380 56.400 -0.072 0.000 0.804 107 E CB 0.093 29.775 29.700 -0.031 0.000 0.745 107 E HN 0.026 nan 8.360 nan 0.000 0.458 108 V N 0.925 120.760 119.914 -0.132 0.000 2.358 108 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 108 V C 2.150 178.136 176.094 -0.181 0.000 1.047 108 V CA 1.101 63.325 62.300 -0.126 0.000 1.035 108 V CB -0.267 31.499 31.823 -0.095 0.000 0.658 108 V HN 0.208 nan 8.190 nan 0.000 0.452 109 L N 0.460 121.490 121.223 -0.320 0.000 2.083 109 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 109 L C 2.514 179.284 176.870 -0.168 0.000 1.083 109 L CA 2.218 56.880 54.840 -0.296 0.000 0.752 109 L CB -1.182 40.612 42.059 -0.441 0.000 0.899 109 L HN 0.304 nan 8.230 nan 0.000 0.433 110 A N -1.049 121.685 122.820 -0.143 0.000 1.968 110 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 110 A C 2.379 179.924 177.584 -0.065 0.000 1.169 110 A CA 1.235 53.218 52.037 -0.089 0.000 0.638 110 A CB -1.073 17.882 19.000 -0.075 0.000 0.812 110 A HN 0.421 nan 8.150 nan 0.000 0.446 111 G N -0.371 108.390 108.800 -0.065 0.000 2.408 111 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 111 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 111 G C 1.776 176.660 174.900 -0.028 0.000 1.150 111 G CA 0.767 45.843 45.100 -0.039 0.000 0.776 111 G HN 0.551 nan 8.290 nan 0.000 0.542 112 R N 0.115 120.591 120.500 -0.041 0.000 2.073 112 R HA 0.070 4.410 4.340 -0.000 0.000 0.229 112 R C 2.496 178.785 176.300 -0.017 0.000 1.120 112 R CA 1.237 57.322 56.100 -0.026 0.000 0.967 112 R CB -0.232 30.045 30.300 -0.040 0.000 0.862 112 R HN 0.326 nan 8.270 nan 0.000 0.436 113 K N 0.929 121.309 120.400 -0.034 0.000 2.097 113 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 113 K C 2.006 178.597 176.600 -0.015 0.000 1.050 113 K CA 1.354 57.625 56.287 -0.027 0.000 0.938 113 K CB -0.050 32.425 32.500 -0.042 0.000 0.718 113 K HN 0.139 nan 8.250 nan 0.000 0.442 114 A N 1.305 124.114 122.820 -0.019 0.000 1.969 114 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 114 A C 1.282 178.868 177.584 0.004 0.000 1.169 114 A CA 0.662 52.688 52.037 -0.018 0.000 0.635 114 A CB -0.400 18.586 19.000 -0.024 0.000 0.810 114 A HN 0.289 nan 8.150 nan 0.000 0.445 118 R N -0.952 119.474 120.500 -0.124 0.000 2.062 118 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 118 R C 1.684 177.650 176.300 -0.557 0.000 1.128 118 R CA 1.894 57.798 56.100 -0.326 0.000 0.960 118 R CB -0.303 29.836 30.300 -0.269 0.000 0.855 118 R HN 0.542 nan 8.270 nan 0.000 0.432 119 Y N 0.522 120.698 120.300 -0.207 0.000 2.274 119 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 119 Y C 1.984 177.861 175.900 -0.039 0.000 1.145 119 Y CA 1.066 59.153 58.100 -0.022 0.000 1.203 119 Y CB 0.116 38.638 38.460 0.104 0.000 0.984 119 Y HN 0.092 nan 8.280 nan 0.000 0.533 120 L N -0.976 120.260 121.223 0.022 0.000 2.375 120 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 120 L C 2.362 179.191 176.870 -0.068 0.000 1.108 120 L CA 1.100 55.954 54.840 0.024 0.000 0.830 120 L CB -0.781 41.294 42.059 0.027 0.000 0.959 120 L HN 0.259 nan 8.230 nan 0.000 0.457 121 S N 0.113 115.669 115.700 -0.240 0.000 2.469 121 S HA -0.152 4.317 4.470 -0.000 0.000 0.238 121 S C 1.630 176.122 174.600 -0.180 0.000 0.998 121 S CA 0.795 58.849 58.200 -0.243 0.000 0.957 121 S CB -0.578 62.414 63.200 -0.347 0.000 0.764 121 S HN 0.305 nan 8.310 nan 0.000 0.514 122 F N 1.744 121.695 119.950 0.002 0.000 2.604 122 F HA 0.402 4.928 4.527 -0.000 0.000 0.298 122 F C 1.014 176.823 175.800 0.014 0.000 1.131 122 F CA -0.401 57.600 58.000 0.001 0.000 1.457 122 F CB -0.589 38.413 39.000 0.003 0.000 1.095 122 F HN 0.177 nan 8.300 nan 0.000 0.574 123 L N -0.190 121.128 121.223 0.158 0.000 2.344 123 L HA 0.374 4.714 4.340 -0.000 0.000 0.272 123 L C 0.791 177.701 176.870 0.066 0.000 1.035 123 L CA -0.995 53.911 54.840 0.109 0.000 0.807 123 L CB 1.363 43.478 42.059 0.094 0.000 1.237 123 L HN -0.042 nan 8.230 nan 0.000 0.442 124 T N -2.998 111.588 114.554 0.055 0.000 2.766 124 T HA 0.033 4.383 4.350 -0.000 0.000 0.295 124 T C 0.875 175.593 174.700 0.030 0.000 1.024 124 T CA -0.436 61.685 62.100 0.036 0.000 1.018 124 T CB 1.243 70.130 68.868 0.031 0.000 1.002 124 T HN 0.754 nan 8.240 nan 0.000 0.532 125 E N 0.046 120.258 120.200 0.021 0.000 2.077 125 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 125 E C 2.051 178.663 176.600 0.020 0.000 0.989 125 E CA 1.327 57.737 56.400 0.017 0.000 0.800 125 E CB -0.078 29.629 29.700 0.011 0.000 0.746 125 E HN 0.892 nan 8.360 nan 0.000 0.452 126 E N 0.708 120.919 120.200 0.019 0.000 2.070 126 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 126 E C 0.312 176.928 176.600 0.027 0.000 1.004 126 E CA 0.994 57.405 56.400 0.019 0.000 0.805 126 E CB 0.058 29.768 29.700 0.016 0.000 0.744 126 E HN 0.281 nan 8.360 nan 0.000 0.451 130 Q N 0.817 120.655 119.800 0.065 0.000 2.079 130 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 130 Q C 2.224 178.284 176.000 0.100 0.000 0.974 130 Q CA 1.765 57.621 55.803 0.089 0.000 0.840 130 Q CB -0.043 28.733 28.738 0.064 0.000 0.898 130 Q HN 0.570 nan 8.270 nan 0.000 0.430 131 A N 1.001 123.863 122.820 0.069 0.000 1.930 131 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 131 A C 2.246 179.857 177.584 0.045 0.000 1.175 131 A CA 1.442 53.511 52.037 0.053 0.000 0.627 131 A CB -0.607 18.423 19.000 0.050 0.000 0.815 131 A HN 0.380 nan 8.150 nan 0.000 0.443 132 A N -0.679 122.174 122.820 0.055 0.000 1.873 132 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 132 A C 2.029 179.643 177.584 0.050 0.000 1.186 132 A CA 1.997 54.062 52.037 0.046 0.000 0.616 132 A CB -0.928 18.102 19.000 0.050 0.000 0.823 132 A HN 0.769 nan 8.150 nan 0.000 0.442 133 H N -0.155 118.921 119.070 0.009 0.000 2.353 133 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 133 H C 1.718 177.050 175.328 0.007 0.000 1.090 133 H CA 2.064 58.116 56.048 0.007 0.000 1.327 133 H CB -0.265 29.501 29.762 0.007 0.000 1.383 133 H HN 0.413 nan 8.280 nan 0.000 0.508 134 I N 0.239 120.741 120.570 -0.113 0.000 2.179 134 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 134 I C 2.576 178.615 176.117 -0.130 0.000 1.088 134 I CA 1.790 63.006 61.300 -0.140 0.000 1.357 134 I CB -0.496 37.498 38.000 -0.010 0.000 1.051 134 I HN 0.551 nan 8.210 nan 0.000 0.409 135 T N -0.535 113.977 114.554 -0.071 0.000 2.746 135 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 135 T C 2.036 176.694 174.700 -0.070 0.000 1.039 135 T CA 0.998 63.066 62.100 -0.054 0.000 1.142 135 T CB -0.669 68.185 68.868 -0.024 0.000 0.866 135 T HN 0.344 nan 8.240 nan 0.000 0.444 136 A N 2.205 124.975 122.820 -0.083 0.000 1.908 136 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 136 A C 2.404 179.926 177.584 -0.104 0.000 1.181 136 A CA 2.129 54.119 52.037 -0.077 0.000 0.627 136 A CB -0.771 18.193 19.000 -0.059 0.000 0.818 136 A HN 0.609 nan 8.150 nan 0.000 0.445 137 K N -0.425 119.864 120.400 -0.184 0.000 2.103 137 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 137 K C 1.907 178.447 176.600 -0.099 0.000 1.052 137 K CA 0.973 57.161 56.287 -0.165 0.000 0.945 137 K CB -0.267 32.064 32.500 -0.282 0.000 0.722 137 K HN 0.481 nan 8.250 nan 0.000 0.443 138 L N 0.689 121.856 121.223 -0.094 0.000 2.083 138 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 138 L C 2.648 179.491 176.870 -0.045 0.000 1.083 138 L CA 1.255 56.060 54.840 -0.059 0.000 0.752 138 L CB -0.571 41.457 42.059 -0.052 0.000 0.899 138 L HN 0.273 nan 8.230 nan 0.000 0.433 139 A N -0.553 122.240 122.820 -0.045 0.000 1.902 139 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 139 A C 2.241 179.810 177.584 -0.026 0.000 1.181 139 A CA 1.776 53.795 52.037 -0.031 0.000 0.623 139 A CB -0.509 18.475 19.000 -0.027 0.000 0.818 139 A HN 0.475 nan 8.150 nan 0.000 0.443 140 Q N -1.077 118.705 119.800 -0.031 0.000 2.378 140 Q HA 0.110 4.450 4.340 -0.000 0.000 0.205 140 Q C 1.957 177.945 176.000 -0.020 0.000 0.954 140 Q CA 0.776 56.566 55.803 -0.022 0.000 0.901 140 Q CB -0.190 28.534 28.738 -0.023 0.000 0.981 140 Q HN 0.654 nan 8.270 nan 0.000 0.483 141 A N 0.388 123.193 122.820 -0.025 0.000 1.855 141 A HA 0.322 4.642 4.320 -0.000 0.000 0.213 141 A C 1.085 178.659 177.584 -0.016 0.000 1.195 141 A CA 1.013 53.038 52.037 -0.020 0.000 0.610 141 A CB -0.302 18.683 19.000 -0.024 0.000 0.837 141 A HN 0.416 nan 8.150 nan 0.000 0.444 142 A N 0.000 122.809 122.820 -0.018 0.000 2.254 142 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 142 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 142 A CB 0.000 18.989 19.000 -0.017 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486