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 1syf_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KTNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.692 176.600 0.154 0.000 0.988 6 K CA 0.000 56.338 56.287 0.086 0.000 0.838 6 K CB 0.000 32.539 32.500 0.065 0.000 1.064 7 L N 2.449 123.763 121.223 0.152 0.000 2.436 7 L HA 0.411 4.739 4.340 -0.020 0.000 0.265 7 L C 0.129 177.149 176.870 0.249 0.000 1.168 7 L CA -0.360 54.603 54.840 0.205 0.000 0.815 7 L CB 0.131 42.282 42.059 0.154 0.000 1.109 7 L HN 0.874 nan 8.230 nan 0.000 0.462 8 H N -1.046 118.095 119.070 0.117 0.000 2.996 8 H HA 0.486 5.030 4.556 -0.019 0.000 0.368 8 H C -1.464 173.917 175.328 0.087 0.000 1.185 8 H CA -1.177 54.918 56.048 0.078 0.000 1.160 8 H CB 1.251 31.057 29.762 0.073 0.000 1.820 8 H HN 0.318 nan 8.280 nan 0.000 0.547 9 K N 1.986 122.366 120.400 -0.034 0.000 2.205 9 K HA 0.266 4.574 4.320 -0.020 0.000 0.279 9 K C -0.625 175.976 176.600 0.001 0.000 1.027 9 K CA -0.519 55.719 56.287 -0.082 0.000 0.932 9 K CB 1.241 33.641 32.500 -0.167 0.000 1.032 9 K HN 0.625 nan 8.250 nan 0.000 0.466 10 E N 2.994 123.207 120.200 0.021 0.000 2.256 10 E HA 0.307 4.645 4.350 -0.020 0.000 0.267 10 E C -2.505 174.156 176.600 0.103 0.000 0.892 10 E CA -2.342 54.133 56.400 0.126 0.000 0.775 10 E CB 1.894 31.757 29.700 0.272 0.000 1.207 10 E HN 0.314 nan 8.360 nan 0.000 0.420 11 P HA 0.260 nan 4.420 nan 0.000 0.274 11 P C -1.281 176.082 177.300 0.105 0.000 1.237 11 P CA -0.203 62.938 63.100 0.069 0.000 0.793 11 P CB 0.979 32.708 31.700 0.047 0.000 0.977 12 A N 0.844 123.703 122.820 0.065 0.000 2.602 12 A HA 0.759 5.067 4.320 -0.020 0.000 0.290 12 A C -1.187 176.420 177.584 0.037 0.000 1.114 12 A CA -0.418 51.667 52.037 0.080 0.000 0.683 12 A CB 0.945 19.964 19.000 0.032 0.000 1.281 12 A HN 0.400 nan 8.150 nan 0.000 0.416 13 T N 1.174 115.756 114.554 0.048 0.000 2.848 13 T HA 0.497 4.835 4.350 -0.020 0.000 0.285 13 T C -0.482 174.237 174.700 0.033 0.000 0.995 13 T CA -0.345 61.775 62.100 0.033 0.000 0.970 13 T CB 1.158 70.050 68.868 0.039 0.000 0.976 13 T HN 0.886 nan 8.240 nan 0.000 0.441 14 L N 4.213 125.446 121.223 0.018 0.000 2.490 14 L HA 0.330 4.658 4.340 -0.020 0.000 0.274 14 L C 0.407 177.297 176.870 0.033 0.000 1.201 14 L CA 0.632 55.484 54.840 0.020 0.000 0.869 14 L CB -0.096 41.968 42.059 0.008 0.000 1.123 14 L HN 0.758 nan 8.230 nan 0.000 0.484 15 I N 2.452 123.048 120.570 0.044 0.000 3.196 15 I HA 0.216 4.374 4.170 -0.020 0.000 0.248 15 I C 0.376 176.514 176.117 0.035 0.000 1.105 15 I CA -0.051 61.277 61.300 0.045 0.000 1.482 15 I CB 0.099 38.135 38.000 0.061 0.000 1.400 15 I HN 0.583 nan 8.210 nan 0.000 0.464 16 K N 0.922 121.346 120.400 0.040 0.000 2.557 16 K HA 0.575 4.883 4.320 -0.020 0.000 0.261 16 K C -1.701 174.919 176.600 0.034 0.000 0.932 16 K CA -0.591 55.715 56.287 0.031 0.000 0.829 16 K CB 2.185 34.704 32.500 0.032 0.000 1.358 16 K HN 0.087 nan 8.250 nan 0.000 0.430 17 A N 4.247 127.082 122.820 0.026 0.000 2.331 17 A HA 0.435 4.743 4.320 -0.020 0.000 0.283 17 A C 0.579 178.180 177.584 0.028 0.000 1.142 17 A CA -0.447 51.607 52.037 0.028 0.000 0.812 17 A CB 0.099 19.113 19.000 0.023 0.000 1.074 17 A HN 0.775 nan 8.150 nan 0.000 0.497 18 I N 0.244 120.833 120.570 0.032 0.000 2.947 18 I HA 0.151 4.309 4.170 -0.020 0.000 0.263 18 I C 0.618 176.750 176.117 0.025 0.000 1.130 18 I CA 0.698 62.013 61.300 0.025 0.000 1.448 18 I CB 0.205 38.219 38.000 0.023 0.000 1.222 18 I HN 0.888 nan 8.210 nan 0.000 0.453 19 D N -1.179 119.239 120.400 0.031 0.000 3.103 19 D HA 0.097 4.725 4.640 -0.020 0.000 0.337 19 D C 0.933 177.260 176.300 0.045 0.000 1.356 19 D CA 0.173 54.193 54.000 0.033 0.000 0.951 19 D CB 0.219 41.034 40.800 0.025 0.000 1.438 19 D HN -0.055 nan 8.370 nan 0.000 0.562 20 G N -0.549 108.280 108.800 0.048 0.000 2.422 20 G HA2 -0.137 3.811 3.960 -0.020 0.000 0.218 20 G HA3 -0.137 3.811 3.960 -0.020 0.000 0.218 20 G C 0.702 175.635 174.900 0.055 0.000 1.146 20 G CA 1.702 46.838 45.100 0.059 0.000 0.769 20 G HN 0.708 nan 8.290 nan 0.000 0.547 21 D N -1.517 118.910 120.400 0.045 0.000 2.513 21 D HA 0.177 4.805 4.640 -0.020 0.000 0.222 21 D C 0.137 176.463 176.300 0.043 0.000 1.210 21 D CA -0.170 53.857 54.000 0.045 0.000 0.825 21 D CB 0.056 40.886 40.800 0.049 0.000 1.037 21 D HN 0.015 nan 8.370 nan 0.000 0.506 22 T N 0.401 114.981 114.554 0.042 0.000 2.879 22 T HA 0.592 4.930 4.350 -0.020 0.000 0.290 22 T C -0.532 174.202 174.700 0.057 0.000 0.993 22 T CA -0.708 61.419 62.100 0.046 0.000 0.975 22 T CB 2.083 70.964 68.868 0.022 0.000 0.981 22 T HN 0.153 nan 8.240 nan 0.000 0.439 23 V N 0.519 120.484 119.914 0.085 0.000 3.007 23 V HA 0.774 4.882 4.120 -0.020 0.000 0.311 23 V C -0.972 175.201 176.094 0.131 0.000 1.120 23 V CA -1.259 61.090 62.300 0.082 0.000 0.980 23 V CB 2.270 34.124 31.823 0.051 0.000 1.033 23 V HN 0.739 nan 8.190 nan 0.000 0.429 24 K N 2.377 122.842 120.400 0.108 0.000 2.235 24 K HA 0.830 5.138 4.320 -0.020 0.000 0.266 24 K C -1.373 175.313 176.600 0.144 0.000 0.980 24 K CA -0.603 55.768 56.287 0.140 0.000 0.849 24 K CB 1.432 33.987 32.500 0.091 0.000 1.098 24 K HN 0.808 nan 8.250 nan 0.000 0.445 25 L N 3.010 124.365 121.223 0.220 0.000 2.327 25 L HA 0.551 4.879 4.340 -0.020 0.000 0.258 25 L C -0.692 176.311 176.870 0.222 0.000 1.024 25 L CA -1.397 53.545 54.840 0.170 0.000 0.825 25 L CB 1.899 44.011 42.059 0.088 0.000 1.386 25 L HN 0.579 nan 8.230 nan 0.000 0.417 26 M N 2.109 121.810 119.600 0.168 0.000 2.080 26 M HA 0.341 4.809 4.480 -0.020 0.000 0.350 26 M C -1.578 174.866 176.300 0.240 0.000 1.173 26 M CA -0.061 55.341 55.300 0.171 0.000 1.052 26 M CB 0.506 33.166 32.600 0.100 0.000 1.577 26 M HN 0.367 nan 8.290 nan 0.000 0.455 27 Y N 4.819 125.218 120.300 0.166 0.000 2.338 27 Y HA 0.397 4.936 4.550 -0.019 0.000 0.333 27 Y C -0.213 175.780 175.900 0.156 0.000 0.968 27 Y CA -0.826 57.388 58.100 0.190 0.000 1.123 27 Y CB 1.027 39.708 38.460 0.369 0.000 1.165 27 Y HN 0.829 nan 8.280 nan 0.000 0.452 28 K N 4.965 125.108 120.400 -0.428 0.000 3.156 28 K HA -0.225 4.083 4.320 -0.020 0.000 0.266 28 K C 0.842 177.361 176.600 -0.135 0.000 0.966 28 K CA 1.051 57.121 56.287 -0.363 0.000 0.719 28 K CB -1.523 30.637 32.500 -0.566 0.000 1.333 28 K HN 1.382 nan 8.250 nan 0.000 0.468 29 G N 0.115 108.883 108.800 -0.054 0.000 2.155 29 G HA2 -0.361 3.587 3.960 -0.020 0.000 0.257 29 G HA3 -0.361 3.587 3.960 -0.020 0.000 0.257 29 G C -0.211 174.705 174.900 0.028 0.000 0.983 29 G CA 0.996 46.094 45.100 -0.004 0.000 0.676 29 G HN 0.639 nan 8.290 nan 0.000 0.528 30 Q N -0.634 119.204 119.800 0.062 0.000 2.372 30 Q HA 0.701 5.029 4.340 -0.020 0.000 0.273 30 Q C -3.155 172.926 176.000 0.135 0.000 1.078 30 Q CA -2.656 53.199 55.803 0.086 0.000 0.806 30 Q CB 3.002 31.788 28.738 0.080 0.000 1.332 30 Q HN 0.177 nan 8.270 nan 0.000 0.435 31 P HA 0.149 nan 4.420 nan 0.000 0.276 31 P C -1.012 176.361 177.300 0.121 0.000 1.235 31 P CA 0.223 63.395 63.100 0.119 0.000 0.772 31 P CB 0.636 32.383 31.700 0.080 0.000 0.871 32 M N 1.298 120.993 119.600 0.157 0.000 2.531 32 M HA 0.287 4.755 4.480 -0.020 0.000 0.286 32 M C -0.372 175.980 176.300 0.087 0.000 1.232 32 M CA -0.448 54.896 55.300 0.075 0.000 0.877 32 M CB 2.855 35.460 32.600 0.009 0.000 1.726 32 M HN 0.076 nan 8.290 nan 0.000 0.463 33 T N 1.965 116.501 114.554 -0.030 0.000 2.806 33 T HA 0.611 4.949 4.350 -0.020 0.000 0.290 33 T C -1.057 173.578 174.700 -0.109 0.000 0.966 33 T CA -0.035 62.072 62.100 0.013 0.000 1.060 33 T CB 0.273 69.138 68.868 -0.004 0.000 0.927 33 T HN 0.231 nan 8.240 nan 0.000 0.485 34 F N 1.994 121.939 119.950 -0.008 0.000 2.480 34 F HA 0.665 5.180 4.527 -0.021 0.000 0.329 34 F C 0.401 176.181 175.800 -0.034 0.000 1.091 34 F CA -1.154 56.825 58.000 -0.035 0.000 0.972 34 F CB 1.718 40.670 39.000 -0.080 0.000 1.150 34 F HN 0.262 nan 8.300 nan 0.000 0.467 35 R N 3.180 123.752 120.500 0.120 0.000 2.437 35 R HA 0.545 4.873 4.340 -0.020 0.000 0.310 35 R C -1.583 174.750 176.300 0.054 0.000 0.955 35 R CA -0.519 55.617 56.100 0.060 0.000 0.851 35 R CB 0.697 31.004 30.300 0.012 0.000 1.161 35 R HN 0.708 nan 8.270 nan 0.000 0.446 36 L N 5.390 126.637 121.223 0.040 0.000 2.499 36 L HA 0.156 4.484 4.340 -0.020 0.000 0.273 36 L C 0.396 177.263 176.870 -0.005 0.000 1.195 36 L CA -0.089 54.756 54.840 0.008 0.000 0.882 36 L CB 0.252 42.326 42.059 0.026 0.000 1.133 36 L HN 0.509 nan 8.230 nan 0.000 0.483 37 L N 4.828 125.989 121.223 -0.104 0.000 2.461 37 L HA 0.027 4.355 4.340 -0.020 0.000 0.272 37 L C 1.097 177.998 176.870 0.053 0.000 1.197 37 L CA -0.127 54.645 54.840 -0.113 0.000 0.836 37 L CB 0.419 42.161 42.059 -0.528 0.000 1.105 37 L HN 0.649 nan 8.230 nan 0.000 0.477 38 L N 1.191 122.482 121.223 0.113 0.000 4.555 38 L HA -0.239 4.089 4.340 -0.020 0.000 0.431 38 L C -0.141 176.804 176.870 0.125 0.000 1.136 38 L CA 0.407 55.333 54.840 0.143 0.000 0.972 38 L CB -2.049 40.133 42.059 0.206 0.000 1.999 38 L HN 0.568 nan 8.230 nan 0.000 0.900 39 V N -4.999 114.995 119.914 0.133 0.000 3.160 39 V HA 0.954 5.062 4.120 -0.020 0.000 0.310 39 V C -0.975 175.203 176.094 0.140 0.000 1.181 39 V CA -0.574 61.785 62.300 0.099 0.000 1.047 39 V CB 2.764 34.627 31.823 0.068 0.000 1.068 39 V HN 0.088 nan 8.190 nan 0.000 0.441 40 D N 1.009 121.459 120.400 0.084 0.000 2.763 40 D HA 0.566 5.194 4.640 -0.020 0.000 0.235 40 D C -0.341 175.976 176.300 0.028 0.000 1.334 40 D CA 0.257 54.318 54.000 0.101 0.000 0.950 40 D CB 1.957 42.814 40.800 0.095 0.000 1.433 40 D HN 1.185 nan 8.370 nan 0.000 0.580 41 T N 1.155 115.727 114.554 0.031 0.000 2.922 41 T HA 0.721 5.059 4.350 -0.020 0.000 0.285 41 T C -2.403 172.302 174.700 0.007 0.000 1.005 41 T CA -1.859 60.241 62.100 0.000 0.000 1.061 41 T CB 1.345 70.218 68.868 0.008 0.000 1.007 41 T HN 0.085 nan 8.240 nan 0.000 0.502 42 P HA 0.234 nan 4.420 nan 0.000 0.268 42 P C -0.186 177.121 177.300 0.013 0.000 1.205 42 P CA -0.191 62.909 63.100 0.001 0.000 0.771 42 P CB 0.317 32.023 31.700 0.010 0.000 0.858 43 E N 1.530 121.736 120.200 0.011 0.000 2.392 43 E HA 0.139 4.477 4.350 -0.020 0.000 0.264 43 E C 0.677 177.286 176.600 0.016 0.000 1.024 43 E CA 0.494 56.905 56.400 0.018 0.000 0.903 43 E CB 0.175 29.887 29.700 0.020 0.000 0.963 43 E HN 0.525 nan 8.360 nan 0.000 0.432 44 T N 0.131 114.697 114.554 0.020 0.000 3.087 44 T HA 0.315 4.653 4.350 -0.020 0.000 0.283 44 T C 0.832 175.542 174.700 0.017 0.000 0.956 44 T CA -0.317 61.791 62.100 0.015 0.000 0.894 44 T CB 0.173 69.047 68.868 0.011 0.000 1.160 44 T HN 0.271 nan 8.240 nan 0.000 0.532 45 K N 0.214 120.632 120.400 0.030 0.000 2.380 45 K HA 0.319 4.627 4.320 -0.020 0.000 0.200 45 K C 0.601 177.227 176.600 0.043 0.000 1.201 45 K CA -0.101 56.200 56.287 0.025 0.000 0.916 45 K CB -0.023 32.484 32.500 0.012 0.000 1.187 45 K HN 0.388 nan 8.250 nan 0.000 0.498 46 H N 2.739 121.795 119.070 -0.024 0.000 2.764 46 H HA 0.055 4.598 4.556 -0.021 0.000 0.341 46 H C -1.799 173.521 175.328 -0.014 0.000 1.072 46 H CA -1.502 54.533 56.048 -0.022 0.000 1.444 46 H CB 1.331 31.079 29.762 -0.024 0.000 1.458 46 H HN -0.021 nan 8.280 nan 0.000 0.572 47 P HA -0.148 nan 4.420 nan 0.000 0.222 47 P C -0.118 177.286 177.300 0.174 0.000 1.142 47 P CA 1.109 64.237 63.100 0.047 0.000 0.788 47 P CB 0.118 31.776 31.700 -0.071 0.000 0.767 48 K N 0.338 120.987 120.400 0.415 0.000 2.258 48 K HA 0.237 4.546 4.320 -0.020 0.000 0.284 48 K C 0.425 177.074 176.600 0.081 0.000 1.051 48 K CA -0.712 55.686 56.287 0.185 0.000 0.923 48 K CB 1.203 33.748 32.500 0.074 0.000 1.046 48 K HN -0.309 nan 8.250 nan 0.000 0.474 49 K N 1.238 121.663 120.400 0.042 0.000 3.606 49 K HA -0.271 4.037 4.320 -0.020 0.000 0.289 49 K C 0.799 177.410 176.600 0.019 0.000 1.221 49 K CA 1.381 57.678 56.287 0.017 0.000 1.028 49 K CB -1.511 30.988 32.500 -0.001 0.000 1.299 49 K HN 1.310 nan 8.250 nan 0.000 0.454 50 G N -0.957 107.866 108.800 0.038 0.000 2.550 50 G HA2 -0.359 3.589 3.960 -0.020 0.000 0.277 50 G HA3 -0.359 3.589 3.960 -0.020 0.000 0.277 50 G C -0.288 174.622 174.900 0.017 0.000 1.190 50 G CA -0.020 45.097 45.100 0.027 0.000 0.971 50 G HN 0.592 nan 8.290 nan 0.000 0.559 51 V N 2.545 122.459 119.914 0.000 0.000 2.322 51 V HA 0.354 4.462 4.120 -0.020 0.000 0.258 51 V C 0.679 176.758 176.094 -0.024 0.000 1.074 51 V CA 0.049 62.343 62.300 -0.009 0.000 0.909 51 V CB 0.372 32.185 31.823 -0.017 0.000 1.090 51 V HN 0.582 nan 8.190 nan 0.000 0.486 52 E N 2.992 123.180 120.200 -0.019 0.000 2.392 52 E HA 0.198 4.536 4.350 -0.020 0.000 0.259 52 E C 0.070 176.636 176.600 -0.057 0.000 1.108 52 E CA -0.553 55.828 56.400 -0.032 0.000 0.916 52 E CB 1.147 30.835 29.700 -0.020 0.000 0.989 52 E HN 0.464 nan 8.360 nan 0.000 0.432 53 K N 1.256 121.602 120.400 -0.089 0.000 2.451 53 K HA -0.085 4.224 4.320 -0.020 0.000 0.280 53 K C -0.815 175.702 176.600 -0.139 0.000 1.020 53 K CA 0.283 56.440 56.287 -0.217 0.000 1.008 53 K CB 0.112 32.449 32.500 -0.271 0.000 0.917 53 K HN 0.553 nan 8.250 nan 0.000 0.478 54 Y N 0.100 120.362 120.300 -0.064 0.000 4.936 54 Y HA -0.271 4.274 4.550 -0.008 0.000 0.266 54 Y C 1.337 177.203 175.900 -0.055 0.000 0.909 54 Y CA 0.985 59.042 58.100 -0.071 0.000 1.828 54 Y CB -2.074 36.317 38.460 -0.115 0.000 1.283 54 Y HN 0.902 nan 8.280 nan 0.000 0.511 55 G N 0.218 109.041 108.800 0.039 0.000 2.480 55 G HA2 -0.209 3.739 3.960 -0.020 0.000 0.216 55 G HA3 -0.209 3.739 3.960 -0.020 0.000 0.216 55 G C -0.482 174.438 174.900 0.034 0.000 1.200 55 G CA 1.734 46.850 45.100 0.027 0.000 0.782 55 G HN 0.398 nan 8.290 nan 0.000 0.554 56 P HA -0.016 nan 4.420 nan 0.000 0.215 56 P C 1.498 178.830 177.300 0.054 0.000 1.153 56 P CA 1.355 64.470 63.100 0.025 0.000 0.853 56 P CB 0.052 31.753 31.700 0.002 0.000 0.788 57 E N -0.367 119.878 120.200 0.075 0.000 2.077 57 E HA -0.119 4.219 4.350 -0.020 0.000 0.193 57 E C 2.145 178.824 176.600 0.131 0.000 0.989 57 E CA 1.493 57.964 56.400 0.118 0.000 0.800 57 E CB -1.202 28.603 29.700 0.176 0.000 0.746 57 E HN 0.118 nan 8.360 nan 0.000 0.452 58 A N 0.347 123.224 122.820 0.096 0.000 1.902 58 A HA -0.195 4.113 4.320 -0.020 0.000 0.217 58 A C 2.346 180.003 177.584 0.123 0.000 1.181 58 A CA 1.848 53.930 52.037 0.074 0.000 0.623 58 A CB -0.698 18.314 19.000 0.020 0.000 0.818 58 A HN 0.200 nan 8.150 nan 0.000 0.443 59 S N -0.090 115.664 115.700 0.090 0.000 2.359 59 S HA -0.097 4.361 4.470 -0.020 0.000 0.224 59 S C 2.339 176.994 174.600 0.092 0.000 1.035 59 S CA 1.353 59.600 58.200 0.078 0.000 1.018 59 S CB -0.542 62.688 63.200 0.050 0.000 0.876 59 S HN 0.816 nan 8.310 nan 0.000 0.448 60 A N 0.817 123.695 122.820 0.098 0.000 1.902 60 A HA -0.081 4.227 4.320 -0.020 0.000 0.217 60 A C 1.896 179.544 177.584 0.107 0.000 1.181 60 A CA 1.443 53.531 52.037 0.085 0.000 0.623 60 A CB -0.875 18.173 19.000 0.079 0.000 0.818 60 A HN 0.475 nan 8.150 nan 0.000 0.443 61 F N 1.335 121.291 119.950 0.011 0.000 2.046 61 F HA -0.195 4.321 4.527 -0.020 0.000 0.297 61 F C 2.614 178.416 175.800 0.002 0.000 1.123 61 F CA 2.517 60.521 58.000 0.007 0.000 1.199 61 F CB -0.779 38.224 39.000 0.005 0.000 0.972 61 F HN 0.224 nan 8.300 nan 0.000 0.474 62 T N 0.493 115.212 114.554 0.275 0.000 2.665 62 T HA -0.301 4.037 4.350 -0.020 0.000 0.268 62 T C 1.976 176.690 174.700 0.024 0.000 1.035 62 T CA 1.910 64.096 62.100 0.143 0.000 1.151 62 T CB -0.444 68.505 68.868 0.135 0.000 0.862 62 T HN 0.238 nan 8.240 nan 0.000 0.438 63 K N 1.067 121.482 120.400 0.024 0.000 2.020 63 K HA -0.196 4.112 4.320 -0.020 0.000 0.212 63 K C 2.424 179.002 176.600 -0.038 0.000 1.050 63 K CA 1.641 57.928 56.287 -0.001 0.000 0.929 63 K CB -0.142 32.364 32.500 0.009 0.000 0.714 63 K HN 0.187 nan 8.250 nan 0.000 0.443 64 K N 0.430 120.787 120.400 -0.072 0.000 2.057 64 K HA -0.184 4.124 4.320 -0.020 0.000 0.207 64 K C 2.265 178.781 176.600 -0.140 0.000 1.049 64 K CA 1.747 57.967 56.287 -0.112 0.000 0.931 64 K CB -0.126 32.284 32.500 -0.151 0.000 0.714 64 K HN 0.235 nan 8.250 nan 0.000 0.440 65 M N 0.831 120.314 119.600 -0.196 0.000 2.086 65 M HA -0.173 4.295 4.480 -0.020 0.000 0.261 65 M C 2.002 178.252 176.300 -0.083 0.000 1.067 65 M CA 1.882 57.079 55.300 -0.173 0.000 1.116 65 M CB 0.030 32.508 32.600 -0.205 0.000 1.348 65 M HN 0.129 nan 8.290 nan 0.000 0.407 66 V N -2.563 117.318 119.914 -0.054 0.000 2.591 66 V HA -0.105 4.003 4.120 -0.020 0.000 0.249 66 V C 1.600 177.678 176.094 -0.027 0.000 1.053 66 V CA 1.730 64.011 62.300 -0.031 0.000 1.068 66 V CB -1.150 30.662 31.823 -0.019 0.000 0.689 66 V HN 0.512 nan 8.190 nan 0.000 0.462 67 E N 1.122 121.304 120.200 -0.031 0.000 2.208 67 E HA -0.107 4.231 4.350 -0.020 0.000 0.193 67 E C 1.765 178.349 176.600 -0.026 0.000 0.988 67 E CA 1.463 57.849 56.400 -0.023 0.000 0.828 67 E CB -0.253 29.434 29.700 -0.021 0.000 0.763 67 E HN 0.773 nan 8.360 nan 0.000 0.478 68 N N 0.267 118.944 118.700 -0.038 0.000 2.412 68 N HA 0.085 4.813 4.740 -0.020 0.000 0.184 68 N C -0.002 175.491 175.510 -0.028 0.000 1.101 68 N CA -0.362 52.667 53.050 -0.036 0.000 0.881 68 N CB 0.469 38.926 38.487 -0.050 0.000 0.969 68 N HN -0.004 nan 8.380 nan 0.000 0.459 69 A N 1.003 123.809 122.820 -0.025 0.000 2.386 69 A HA 0.151 4.459 4.320 -0.020 0.000 0.248 69 A C 0.955 178.534 177.584 -0.008 0.000 1.082 69 A CA -0.136 51.892 52.037 -0.015 0.000 0.789 69 A CB 0.647 19.640 19.000 -0.011 0.000 1.025 69 A HN 0.150 nan 8.150 nan 0.000 0.490 70 K N 0.255 120.652 120.400 -0.004 0.000 2.137 70 K HA 0.032 4.340 4.320 -0.020 0.000 0.202 70 K C -0.028 176.573 176.600 0.002 0.000 1.052 70 K CA 1.040 57.326 56.287 -0.002 0.000 0.961 70 K CB 0.052 32.552 32.500 -0.001 0.000 0.741 70 K HN 0.592 nan 8.250 nan 0.000 0.452 71 K N 0.894 121.296 120.400 0.004 0.000 2.443 71 K HA 0.435 4.743 4.320 -0.020 0.000 0.252 71 K C -1.064 175.543 176.600 0.012 0.000 0.933 71 K CA -0.342 55.949 56.287 0.007 0.000 0.792 71 K CB 2.443 34.947 32.500 0.006 0.000 1.185 71 K HN -0.094 nan 8.250 nan 0.000 0.425 72 I N 2.267 122.842 120.570 0.008 0.000 2.474 72 I HA 0.306 4.464 4.170 -0.020 0.000 0.294 72 I C -0.460 175.660 176.117 0.005 0.000 1.005 72 I CA -0.589 60.714 61.300 0.005 0.000 1.113 72 I CB 1.980 39.968 38.000 -0.021 0.000 1.289 72 I HN 0.534 nan 8.210 nan 0.000 0.436 73 E N 4.487 124.703 120.200 0.027 0.000 2.317 73 E HA 0.581 4.919 4.350 -0.020 0.000 0.270 73 E C -1.358 175.237 176.600 -0.009 0.000 0.885 73 E CA -0.825 55.584 56.400 0.015 0.000 0.760 73 E CB 3.263 32.968 29.700 0.008 0.000 1.227 73 E HN 0.388 nan 8.360 nan 0.000 0.434 74 V N -0.917 118.930 119.914 -0.111 0.000 2.628 74 V HA 0.644 4.752 4.120 -0.020 0.000 0.306 74 V C -0.619 175.353 176.094 -0.203 0.000 1.045 74 V CA -0.626 61.496 62.300 -0.296 0.000 0.905 74 V CB 1.761 33.146 31.823 -0.730 0.000 0.997 74 V HN 0.806 nan 8.190 nan 0.000 0.436 75 E N 3.269 123.381 120.200 -0.146 0.000 2.316 75 E HA 0.471 4.809 4.350 -0.020 0.000 0.254 75 E C -1.634 174.957 176.600 -0.015 0.000 0.902 75 E CA -0.623 55.776 56.400 -0.002 0.000 0.801 75 E CB 1.252 31.137 29.700 0.308 0.000 1.270 75 E HN 0.669 nan 8.360 nan 0.000 0.414 76 F N 2.037 122.017 119.950 0.051 0.000 2.406 76 F HA 0.178 4.693 4.527 -0.020 0.000 0.327 76 F C 1.366 177.233 175.800 0.113 0.000 1.153 76 F CA 0.043 58.071 58.000 0.047 0.000 1.218 76 F CB 0.567 39.581 39.000 0.022 0.000 1.215 76 F HN 0.497 nan 8.300 nan 0.000 0.570 77 D N 0.406 120.985 120.400 0.299 0.000 2.453 77 D HA 0.188 4.816 4.640 -0.020 0.000 0.282 77 D C 0.708 177.121 176.300 0.189 0.000 1.222 77 D CA -0.123 54.027 54.000 0.249 0.000 1.079 77 D CB 0.790 41.716 40.800 0.209 0.000 1.128 77 D HN 0.410 nan 8.370 nan 0.000 0.568 78 K N -0.778 119.704 120.400 0.137 0.000 2.379 78 K HA 0.233 4.541 4.320 -0.020 0.000 0.194 78 K C 0.963 177.605 176.600 0.070 0.000 1.031 78 K CA -0.038 56.308 56.287 0.099 0.000 1.037 78 K CB 0.650 33.198 32.500 0.080 0.000 0.824 78 K HN 0.278 nan 8.250 nan 0.000 0.516 79 G N 0.913 109.754 108.800 0.067 0.000 3.019 79 G HA2 0.039 3.987 3.960 -0.020 0.000 0.152 79 G HA3 0.039 3.987 3.960 -0.020 0.000 0.152 79 G C -0.774 174.133 174.900 0.011 0.000 1.320 79 G CA -0.552 44.570 45.100 0.036 0.000 1.013 79 G HN 0.087 nan 8.290 nan 0.000 0.593 80 Q N 0.183 119.977 119.800 -0.011 0.000 2.361 80 Q HA 0.156 4.485 4.340 -0.020 0.000 0.276 80 Q C 0.137 176.123 176.000 -0.023 0.000 1.022 80 Q CA 0.283 56.062 55.803 -0.040 0.000 0.898 80 Q CB 1.338 30.036 28.738 -0.068 0.000 1.246 80 Q HN 0.583 nan 8.270 nan 0.000 0.410 81 R N 0.565 121.021 120.500 -0.074 0.000 2.334 81 R HA 0.105 4.433 4.340 -0.020 0.000 0.216 81 R C 0.218 176.507 176.300 -0.018 0.000 0.905 81 R CA 0.791 56.849 56.100 -0.070 0.000 1.064 81 R CB 0.581 30.623 30.300 -0.431 0.000 1.046 81 R HN 0.890 nan 8.270 nan 0.000 0.508 82 T N -1.592 112.927 114.554 -0.057 0.000 2.896 82 T HA 0.289 4.627 4.350 -0.020 0.000 0.297 82 T C -0.829 173.827 174.700 -0.073 0.000 1.108 82 T CA -1.194 60.866 62.100 -0.067 0.000 1.004 82 T CB 2.367 71.182 68.868 -0.089 0.000 1.159 82 T HN -0.012 nan 8.240 nan 0.000 0.499 83 D N 0.365 120.727 120.400 -0.064 0.000 2.529 83 D HA 0.250 4.878 4.640 -0.020 0.000 0.273 83 D C 1.311 177.539 176.300 -0.121 0.000 1.197 83 D CA -0.985 52.967 54.000 -0.080 0.000 1.070 83 D CB 0.763 41.548 40.800 -0.025 0.000 1.134 83 D HN 0.780 nan 8.370 nan 0.000 0.590 84 K N -0.953 119.317 120.400 -0.217 0.000 2.362 84 K HA -0.146 4.162 4.320 -0.020 0.000 0.200 84 K C 0.705 177.062 176.600 -0.404 0.000 1.046 84 K CA 0.926 57.006 56.287 -0.343 0.000 0.952 84 K CB -0.503 31.723 32.500 -0.457 0.000 0.753 84 K HN 0.385 nan 8.250 nan 0.000 0.466 85 Y N 0.836 121.097 120.300 -0.065 0.000 2.461 85 Y HA 0.251 4.790 4.550 -0.019 0.000 0.277 85 Y C 1.453 177.317 175.900 -0.060 0.000 1.182 85 Y CA 0.180 58.248 58.100 -0.053 0.000 1.276 85 Y CB 0.455 38.886 38.460 -0.048 0.000 1.087 85 Y HN 0.363 nan 8.280 nan 0.000 0.519 86 G N 0.706 109.517 108.800 0.017 0.000 2.162 86 G HA2 -0.313 3.635 3.960 -0.020 0.000 0.260 86 G HA3 -0.313 3.635 3.960 -0.020 0.000 0.260 86 G C 0.358 175.228 174.900 -0.051 0.000 0.976 86 G CA -0.268 44.820 45.100 -0.021 0.000 0.655 86 G HN 0.353 nan 8.290 nan 0.000 0.533 87 R N 0.428 120.909 120.500 -0.033 0.000 2.441 87 R HA 0.492 4.821 4.340 -0.020 0.000 0.284 87 R C 1.045 177.235 176.300 -0.183 0.000 1.070 87 R CA 0.120 56.157 56.100 -0.104 0.000 1.047 87 R CB 0.857 31.136 30.300 -0.036 0.000 1.016 87 R HN 0.263 nan 8.270 nan 0.000 0.477 88 G N 2.671 111.213 108.800 -0.430 0.000 2.442 88 G HA2 0.303 4.251 3.960 -0.020 0.000 0.249 88 G HA3 0.303 4.251 3.960 -0.020 0.000 0.249 88 G C -0.304 174.545 174.900 -0.085 0.000 1.263 88 G CA -0.617 44.220 45.100 -0.438 0.000 0.846 88 G HN 0.371 nan 8.290 nan 0.000 0.555 89 L N 1.956 123.240 121.223 0.102 0.000 2.276 89 L HA 0.661 4.989 4.340 -0.020 0.000 0.286 89 L C 0.446 177.354 176.870 0.065 0.000 1.024 89 L CA -0.366 54.523 54.840 0.080 0.000 0.826 89 L CB 1.093 43.182 42.059 0.049 0.000 1.211 89 L HN 0.694 nan 8.230 nan 0.000 0.422 90 A N 2.539 125.321 122.820 -0.063 0.000 2.588 90 A HA 0.756 5.064 4.320 -0.020 0.000 0.290 90 A C -1.917 175.468 177.584 -0.331 0.000 1.136 90 A CA -0.518 51.356 52.037 -0.272 0.000 0.681 90 A CB 1.054 19.819 19.000 -0.391 0.000 1.282 90 A HN 0.399 nan 8.150 nan 0.000 0.421 91 Y N 0.103 120.365 120.300 -0.063 0.000 2.326 91 Y HA 0.607 5.144 4.550 -0.021 0.000 0.337 91 Y C 0.242 176.007 175.900 -0.225 0.000 1.023 91 Y CA -0.200 57.835 58.100 -0.108 0.000 1.143 91 Y CB 1.055 39.525 38.460 0.017 0.000 1.183 91 Y HN 0.408 nan 8.280 nan 0.000 0.485 92 I N 4.049 124.513 120.570 -0.178 0.000 2.441 92 I HA 0.317 4.475 4.170 -0.020 0.000 0.295 92 I C -1.109 174.833 176.117 -0.293 0.000 0.994 92 I CA -0.965 60.223 61.300 -0.186 0.000 1.144 92 I CB 1.298 39.194 38.000 -0.173 0.000 1.314 92 I HN 0.481 nan 8.210 nan 0.000 0.445 93 Y N 3.877 124.147 120.300 -0.050 0.000 2.393 93 Y HA 0.666 5.205 4.550 -0.019 0.000 0.341 93 Y C 0.183 176.061 175.900 -0.035 0.000 0.988 93 Y CA -0.857 57.225 58.100 -0.029 0.000 1.078 93 Y CB 2.056 40.498 38.460 -0.031 0.000 1.203 93 Y HN 0.543 nan 8.280 nan 0.000 0.453 94 A N 2.388 125.272 122.820 0.106 0.000 2.310 94 A HA 0.532 4.840 4.320 -0.020 0.000 0.304 94 A C -0.587 177.031 177.584 0.056 0.000 1.231 94 A CA -0.713 51.353 52.037 0.049 0.000 0.799 94 A CB 0.111 19.115 19.000 0.007 0.000 1.162 94 A HN 0.899 nan 8.150 nan 0.000 0.486 95 D N 2.076 122.503 120.400 0.045 0.000 2.689 95 D HA -0.204 4.424 4.640 -0.020 0.000 0.237 95 D C 1.181 177.509 176.300 0.048 0.000 1.148 95 D CA 2.479 56.498 54.000 0.032 0.000 0.656 95 D CB -1.234 39.575 40.800 0.015 0.000 1.050 95 D HN 1.929 nan 8.370 nan 0.000 0.426 96 G N -0.461 108.385 108.800 0.077 0.000 2.168 96 G HA2 -0.377 3.571 3.960 -0.020 0.000 0.263 96 G HA3 -0.377 3.571 3.960 -0.020 0.000 0.263 96 G C 0.305 175.321 174.900 0.193 0.000 0.977 96 G CA 0.762 45.915 45.100 0.088 0.000 0.659 96 G HN 0.471 nan 8.290 nan 0.000 0.533 97 K N 0.141 120.654 120.400 0.188 0.000 2.240 97 K HA 0.467 4.775 4.320 -0.020 0.000 0.271 97 K C 0.446 177.106 176.600 0.100 0.000 1.018 97 K CA -0.740 55.636 56.287 0.148 0.000 0.874 97 K CB 1.067 33.612 32.500 0.077 0.000 1.098 97 K HN 0.252 nan 8.250 nan 0.000 0.458 98 M N 4.706 124.300 119.600 -0.010 0.000 2.251 98 M HA -0.031 4.437 4.480 -0.020 0.000 0.346 98 M C 0.838 177.048 176.300 -0.149 0.000 1.499 98 M CA -0.064 55.012 55.300 -0.373 0.000 1.128 98 M CB 0.792 33.143 32.600 -0.415 0.000 1.809 98 M HN 0.475 nan 8.290 nan 0.000 0.464 99 V N 4.963 124.796 119.914 -0.136 0.000 2.343 99 V HA -0.322 3.786 4.120 -0.020 0.000 0.247 99 V C 1.670 177.769 176.094 0.008 0.000 1.051 99 V CA 2.304 64.602 62.300 -0.005 0.000 1.036 99 V CB -1.052 30.771 31.823 -0.000 0.000 0.654 99 V HN 0.843 nan 8.190 nan 0.000 0.451 100 N N 0.348 119.030 118.700 -0.030 0.000 2.061 100 N HA -0.219 4.509 4.740 -0.020 0.000 0.193 100 N C 1.894 177.405 175.510 0.002 0.000 1.030 100 N CA 1.699 54.760 53.050 0.019 0.000 0.856 100 N CB -0.421 38.124 38.487 0.097 0.000 1.023 100 N HN 0.521 nan 8.380 nan 0.000 0.424 101 E N 0.760 120.946 120.200 -0.024 0.000 2.072 101 E HA -0.050 4.288 4.350 -0.020 0.000 0.190 101 E C 1.844 178.419 176.600 -0.043 0.000 0.982 101 E CA 0.932 57.298 56.400 -0.057 0.000 0.803 101 E CB -0.175 29.485 29.700 -0.066 0.000 0.755 101 E HN 0.301 nan 8.360 nan 0.000 0.453 102 A N 1.634 124.464 122.820 0.016 0.000 1.903 102 A HA -0.209 4.099 4.320 -0.020 0.000 0.219 102 A C 2.458 179.997 177.584 -0.075 0.000 1.191 102 A CA 1.670 53.756 52.037 0.082 0.000 0.638 102 A CB -0.902 18.254 19.000 0.260 0.000 0.823 102 A HN 0.317 nan 8.150 nan 0.000 0.451 103 L N -0.806 120.346 121.223 -0.118 0.000 2.017 103 L HA -0.179 4.149 4.340 -0.020 0.000 0.208 103 L C 2.578 179.317 176.870 -0.218 0.000 1.073 103 L CA 1.317 55.978 54.840 -0.298 0.000 0.745 103 L CB -0.577 41.396 42.059 -0.143 0.000 0.894 103 L HN 0.269 nan 8.230 nan 0.000 0.432 104 V N -0.254 119.596 119.914 -0.108 0.000 2.343 104 V HA -0.279 3.829 4.120 -0.020 0.000 0.247 104 V C 2.650 178.713 176.094 -0.051 0.000 1.051 104 V CA 1.833 64.103 62.300 -0.050 0.000 1.036 104 V CB -0.595 31.210 31.823 -0.030 0.000 0.654 104 V HN 0.407 nan 8.190 nan 0.000 0.451 105 R N 0.308 120.757 120.500 -0.085 0.000 2.120 105 R HA -0.126 4.202 4.340 -0.020 0.000 0.234 105 R C 2.069 178.326 176.300 -0.072 0.000 1.123 105 R CA 1.417 57.475 56.100 -0.070 0.000 0.975 105 R CB -0.381 29.884 30.300 -0.057 0.000 0.866 105 R HN 0.431 nan 8.270 nan 0.000 0.446 106 Q N -0.682 119.028 119.800 -0.150 0.000 2.403 106 Q HA 0.185 4.513 4.340 -0.020 0.000 0.203 106 Q C 0.542 176.438 176.000 -0.174 0.000 0.932 106 Q CA 0.840 56.529 55.803 -0.188 0.000 0.945 106 Q CB 0.571 29.058 28.738 -0.419 0.000 1.045 106 Q HN 0.575 nan 8.270 nan 0.000 0.511 107 G N 1.286 110.024 108.800 -0.103 0.000 2.198 107 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.257 107 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.257 107 G C 0.478 175.177 174.900 -0.335 0.000 1.042 107 G CA 0.393 45.430 45.100 -0.105 0.000 0.791 107 G HN 0.407 nan 8.290 nan 0.000 0.502 108 L N -0.896 120.145 121.223 -0.303 0.000 2.693 108 L HA 0.634 4.962 4.340 -0.020 0.000 0.235 108 L C 1.183 177.928 176.870 -0.208 0.000 1.127 108 L CA 0.666 55.327 54.840 -0.298 0.000 0.914 108 L CB 0.183 42.035 42.059 -0.345 0.000 1.193 108 L HN 0.622 nan 8.230 nan 0.000 0.502 109 A N -0.086 122.628 122.820 -0.177 0.000 2.609 109 A HA 0.712 5.020 4.320 -0.020 0.000 0.291 109 A C -1.256 176.300 177.584 -0.047 0.000 1.096 109 A CA -0.681 51.295 52.037 -0.101 0.000 0.684 109 A CB 1.650 20.617 19.000 -0.056 0.000 1.282 109 A HN -0.009 nan 8.150 nan 0.000 0.412 110 K N 0.263 120.652 120.400 -0.017 0.000 2.281 110 K HA 0.636 4.944 4.320 -0.020 0.000 0.242 110 K C -0.989 175.642 176.600 0.052 0.000 0.971 110 K CA -0.895 55.442 56.287 0.083 0.000 0.834 110 K CB 2.342 34.873 32.500 0.052 0.000 1.181 110 K HN 0.369 nan 8.250 nan 0.000 0.435 111 V N 1.837 121.792 119.914 0.068 0.000 2.508 111 V HA 0.375 4.483 4.120 -0.020 0.000 0.281 111 V C -0.003 176.071 176.094 -0.033 0.000 1.041 111 V CA 0.247 62.562 62.300 0.026 0.000 1.016 111 V CB 0.575 32.412 31.823 0.024 0.000 0.984 111 V HN 0.948 nan 8.190 nan 0.000 0.478 112 A N 3.898 126.679 122.820 -0.064 0.000 2.588 112 A HA 0.744 5.052 4.320 -0.020 0.000 0.290 112 A C -0.903 176.579 177.584 -0.171 0.000 1.136 112 A CA -0.731 51.164 52.037 -0.237 0.000 0.681 112 A CB 0.615 19.366 19.000 -0.415 0.000 1.282 112 A HN 0.909 nan 8.150 nan 0.000 0.421 113 Y N -1.800 118.393 120.300 -0.178 0.000 3.078 113 Y HA -0.162 4.376 4.550 -0.020 0.000 0.202 113 Y C 0.279 175.833 175.900 -0.577 0.000 1.322 113 Y CA 0.455 58.315 58.100 -0.400 0.000 1.118 113 Y CB -2.271 36.121 38.460 -0.112 0.000 1.343 113 Y HN 0.473 nan 8.280 nan 0.000 0.499 114 V N 1.377 121.066 119.914 -0.375 0.000 2.370 114 V HA 0.105 4.213 4.120 -0.020 0.000 0.257 114 V C 0.166 176.091 176.094 -0.282 0.000 1.064 114 V CA -0.485 61.683 62.300 -0.220 0.000 0.975 114 V CB -0.513 31.253 31.823 -0.095 0.000 1.067 114 V HN 0.182 nan 8.190 nan 0.000 0.485 115 Y N 3.182 123.537 120.300 0.091 0.000 2.328 115 Y HA 0.354 4.892 4.550 -0.019 0.000 0.337 115 Y C 1.240 177.175 175.900 0.059 0.000 1.008 115 Y CA -1.168 56.974 58.100 0.069 0.000 1.129 115 Y CB 1.270 39.769 38.460 0.064 0.000 1.185 115 Y HN 0.386 nan 8.280 nan 0.000 0.476 116 K N 0.328 120.841 120.400 0.188 0.000 2.218 116 K HA -0.181 4.127 4.320 -0.020 0.000 0.205 116 K C 2.084 178.750 176.600 0.110 0.000 1.046 116 K CA 1.747 58.105 56.287 0.119 0.000 0.933 116 K CB -0.027 32.527 32.500 0.091 0.000 0.728 116 K HN 0.756 nan 8.250 nan 0.000 0.454 117 T N -0.461 114.168 114.554 0.125 0.000 3.014 117 T HA 0.021 4.359 4.350 -0.020 0.000 0.263 117 T C 0.149 174.911 174.700 0.103 0.000 1.078 117 T CA 0.608 62.763 62.100 0.093 0.000 1.135 117 T CB 0.043 68.950 68.868 0.065 0.000 0.895 117 T HN 0.034 nan 8.240 nan 0.000 0.480 118 N N 2.820 121.603 118.700 0.138 0.000 2.813 118 N HA 0.250 4.978 4.740 -0.020 0.000 0.282 118 N C -0.680 174.932 175.510 0.169 0.000 1.748 118 N CA -0.252 52.882 53.050 0.141 0.000 0.860 118 N CB 0.757 39.321 38.487 0.128 0.000 1.204 118 N HN 0.497 nan 8.380 nan 0.000 0.490 119 N N -1.456 117.335 118.700 0.151 0.000 2.387 119 N HA 0.053 4.781 4.740 -0.020 0.000 0.259 119 N C 0.512 176.091 175.510 0.115 0.000 1.369 119 N CA -0.277 52.865 53.050 0.153 0.000 0.867 119 N CB -0.155 38.399 38.487 0.112 0.000 1.341 119 N HN -0.182 nan 8.380 nan 0.000 0.495 120 T N -0.017 114.577 114.554 0.067 0.000 2.699 120 T HA -0.137 4.201 4.350 -0.020 0.000 0.268 120 T C 0.626 175.223 174.700 -0.171 0.000 1.036 120 T CA 1.430 63.465 62.100 -0.109 0.000 1.147 120 T CB -0.273 68.445 68.868 -0.250 0.000 0.862 120 T HN 0.437 nan 8.240 nan 0.000 0.446 121 H N 0.332 119.424 119.070 0.037 0.000 2.517 121 H HA 0.302 4.846 4.556 -0.020 0.000 0.282 121 H C 1.894 177.272 175.328 0.084 0.000 1.023 121 H CA -0.129 55.901 56.048 -0.031 0.000 1.169 121 H CB -0.056 29.531 29.762 -0.293 0.000 1.454 121 H HN 0.547 nan 8.280 nan 0.000 0.556 122 E N 1.073 121.381 120.200 0.180 0.000 2.065 122 E HA -0.229 4.109 4.350 -0.020 0.000 0.201 122 E C 1.458 178.121 176.600 0.105 0.000 1.016 122 E CA 1.292 57.772 56.400 0.134 0.000 0.818 122 E CB 0.438 30.193 29.700 0.092 0.000 0.749 122 E HN 0.309 nan 8.360 nan 0.000 0.453 123 Q N -0.441 119.421 119.800 0.103 0.000 2.084 123 Q HA -0.205 4.123 4.340 -0.020 0.000 0.202 123 Q C 2.114 178.171 176.000 0.097 0.000 0.978 123 Q CA 1.801 57.652 55.803 0.080 0.000 0.844 123 Q CB -0.768 28.011 28.738 0.067 0.000 0.898 123 Q HN 0.508 nan 8.270 nan 0.000 0.426 124 H N 0.845 119.935 119.070 0.033 0.000 2.319 124 H HA -0.062 4.483 4.556 -0.019 0.000 0.299 124 H C 1.987 177.315 175.328 -0.001 0.000 1.092 124 H CA 1.697 57.750 56.048 0.008 0.000 1.302 124 H CB -0.257 29.500 29.762 -0.008 0.000 1.373 124 H HN 0.118 nan 8.280 nan 0.000 0.497 125 L N -0.448 120.756 121.223 -0.031 0.000 2.093 125 L HA -0.079 4.249 4.340 -0.020 0.000 0.208 125 L C 2.762 179.586 176.870 -0.077 0.000 1.085 125 L CA 1.132 55.914 54.840 -0.096 0.000 0.755 125 L CB -0.338 41.735 42.059 0.023 0.000 0.904 125 L HN 0.221 nan 8.230 nan 0.000 0.435 126 R N 0.284 120.764 120.500 -0.033 0.000 2.096 126 R HA -0.138 4.190 4.340 -0.020 0.000 0.235 126 R C 2.310 178.563 176.300 -0.077 0.000 1.127 126 R CA 1.170 57.243 56.100 -0.045 0.000 0.968 126 R CB -0.102 30.183 30.300 -0.025 0.000 0.861 126 R HN 0.339 nan 8.270 nan 0.000 0.440 127 K N -0.211 120.143 120.400 -0.077 0.000 2.057 127 K HA -0.054 4.254 4.320 -0.020 0.000 0.207 127 K C 2.195 178.726 176.600 -0.115 0.000 1.049 127 K CA 1.509 57.745 56.287 -0.084 0.000 0.931 127 K CB -0.029 32.437 32.500 -0.056 0.000 0.714 127 K HN 0.013 nan 8.250 nan 0.000 0.440 128 S N 1.063 116.670 115.700 -0.155 0.000 2.368 128 S HA -0.167 4.291 4.470 -0.020 0.000 0.224 128 S C 1.901 176.432 174.600 -0.115 0.000 1.029 128 S CA 1.102 59.212 58.200 -0.149 0.000 0.988 128 S CB -0.101 62.979 63.200 -0.200 0.000 0.838 128 S HN 0.342 nan 8.310 nan 0.000 0.462 129 E N 1.068 121.204 120.200 -0.106 0.000 2.077 129 E HA -0.157 4.181 4.350 -0.020 0.000 0.193 129 E C 2.121 178.574 176.600 -0.245 0.000 0.989 129 E CA 1.004 57.340 56.400 -0.107 0.000 0.800 129 E CB -0.208 29.453 29.700 -0.065 0.000 0.746 129 E HN 0.485 nan 8.360 nan 0.000 0.452 130 A N 0.590 123.281 122.820 -0.216 0.000 1.933 130 A HA -0.246 4.062 4.320 -0.020 0.000 0.218 130 A C 2.087 179.540 177.584 -0.219 0.000 1.175 130 A CA 1.707 53.598 52.037 -0.244 0.000 0.628 130 A CB -0.533 18.366 19.000 -0.168 0.000 0.814 130 A HN 0.254 nan 8.150 nan 0.000 0.444 131 Q N -0.177 119.529 119.800 -0.157 0.000 2.050 131 Q HA -0.015 4.313 4.340 -0.020 0.000 0.202 131 Q C 2.103 178.032 176.000 -0.118 0.000 0.980 131 Q CA 2.146 57.880 55.803 -0.116 0.000 0.840 131 Q CB -0.616 28.073 28.738 -0.082 0.000 0.898 131 Q HN 0.555 nan 8.270 nan 0.000 0.424 132 A N 0.329 123.078 122.820 -0.119 0.000 1.933 132 A HA -0.201 4.107 4.320 -0.020 0.000 0.218 132 A C 1.995 179.502 177.584 -0.127 0.000 1.175 132 A CA 1.633 53.640 52.037 -0.050 0.000 0.628 132 A CB -0.438 18.608 19.000 0.077 0.000 0.814 132 A HN 0.348 nan 8.150 nan 0.000 0.444 133 K N -0.478 119.652 120.400 -0.451 0.000 2.002 133 K HA -0.171 4.137 4.320 -0.020 0.000 0.209 133 K C 2.221 178.682 176.600 -0.233 0.000 1.048 133 K CA 1.759 57.679 56.287 -0.611 0.000 0.930 133 K CB -0.171 31.829 32.500 -0.832 0.000 0.714 133 K HN 0.463 nan 8.250 nan 0.000 0.438 134 K N 1.339 121.621 120.400 -0.197 0.000 2.152 134 K HA -0.171 4.137 4.320 -0.020 0.000 0.206 134 K C 1.266 177.827 176.600 -0.065 0.000 1.048 134 K CA 1.571 57.789 56.287 -0.115 0.000 0.933 134 K CB 0.162 32.596 32.500 -0.110 0.000 0.721 134 K HN 0.167 nan 8.250 nan 0.000 0.447 135 E N 0.148 120.317 120.200 -0.052 0.000 2.479 135 E HA -0.016 4.322 4.350 -0.020 0.000 0.193 135 E C -0.643 175.963 176.600 0.010 0.000 1.049 135 E CA 0.019 56.408 56.400 -0.018 0.000 0.870 135 E CB 0.393 30.085 29.700 -0.014 0.000 0.944 135 E HN 0.131 nan 8.360 nan 0.000 0.492 136 K N 0.490 120.906 120.400 0.026 0.000 3.244 136 K HA -0.194 4.115 4.320 -0.020 0.000 0.270 136 K C -0.799 175.854 176.600 0.089 0.000 1.016 136 K CA 0.507 56.844 56.287 0.083 0.000 0.754 136 K CB -2.156 30.376 32.500 0.053 0.000 1.326 136 K HN 0.162 nan 8.250 nan 0.000 0.465 137 L N 0.693 121.983 121.223 0.111 0.000 2.312 137 L HA 0.279 4.607 4.340 -0.020 0.000 0.281 137 L C 1.457 178.266 176.870 -0.102 0.000 1.070 137 L CA -0.704 54.149 54.840 0.022 0.000 0.805 137 L CB 0.776 42.842 42.059 0.011 0.000 1.174 137 L HN 0.381 nan 8.230 nan 0.000 0.434 138 N N 1.868 120.417 118.700 -0.252 0.000 1.691 138 N HA -0.374 4.354 4.740 -0.020 0.000 0.146 138 N C 1.263 176.247 175.510 -0.877 0.000 0.436 138 N CA 2.514 55.126 53.050 -0.730 0.000 1.237 138 N CB -0.728 37.263 38.487 -0.827 0.000 1.356 138 N HN 0.618 nan 8.380 nan 0.000 0.422 139 I N 0.020 119.965 120.570 -1.041 0.000 2.236 139 I HA -0.239 3.919 4.170 -0.020 0.000 0.249 139 I C 1.667 177.390 176.117 -0.657 0.000 1.102 139 I CA 1.777 62.564 61.300 -0.855 0.000 1.365 139 I CB -0.317 37.022 38.000 -1.101 0.000 1.051 139 I HN 0.417 nan 8.210 nan 0.000 0.420 140 W N 0.781 121.982 121.300 -0.165 0.000 3.388 140 W HA 0.145 4.796 4.660 -0.015 0.000 0.324 140 W C 1.610 178.090 176.519 -0.064 0.000 1.250 140 W CA -0.402 56.888 57.345 -0.093 0.000 1.809 140 W CB -0.393 29.011 29.460 -0.095 0.000 1.083 140 W HN 0.017 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.740 115.700 0.067 0.000 2.498 141 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 141 S CA 0.000 58.243 58.200 0.071 0.000 1.107 141 S CB 0.000 63.230 63.200 0.050 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517