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 1t6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQEQRQQLLR SLEALIFSSE EPVNLQTLSQ ITAHKFTPSE LQEAVDELNR DATA SEQUENCE DYEATGRTFR IHAIAGGYRF LTEPEFADLV RQLLAPVIQR RLSRSMLEVL DATA SEQUENCE AVVAWHQPVT KGEIQQIRGA SPDYSIDRLL ARGLIEVRGR ADSPGRPLQY DATA SEQUENCE GTTEVFLDLF HL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 Q N 0.964 120.755 119.800 -0.016 0.000 2.016 2 Q HA -0.145 3.584 4.340 -1.018 0.000 0.200 2 Q C 1.307 177.296 176.000 -0.018 0.000 0.978 2 Q CA 1.629 57.422 55.803 -0.016 0.000 0.833 2 Q CB -0.061 28.669 28.738 -0.012 0.000 0.895 2 Q HN 0.370 nan 8.270 nan 0.000 0.427 3 E N 1.178 121.369 120.200 -0.016 0.000 2.085 3 E HA -0.234 3.505 4.350 -1.018 0.000 0.194 3 E C 1.920 178.508 176.600 -0.020 0.000 0.994 3 E CA 1.375 57.766 56.400 -0.015 0.000 0.801 3 E CB -0.084 29.609 29.700 -0.012 0.000 0.743 3 E HN 0.330 nan 8.360 nan 0.000 0.453 4 Q N 0.123 119.909 119.800 -0.025 0.000 2.084 4 Q HA -0.206 3.523 4.340 -1.018 0.000 0.202 4 Q C 2.280 178.248 176.000 -0.054 0.000 0.978 4 Q CA 1.272 57.054 55.803 -0.035 0.000 0.844 4 Q CB 0.020 28.738 28.738 -0.033 0.000 0.898 4 Q HN 0.028 nan 8.270 nan 0.000 0.426 5 R N -0.157 120.312 120.500 -0.052 0.000 2.081 5 R HA -0.148 3.581 4.340 -1.018 0.000 0.235 5 R C 2.029 178.304 176.300 -0.042 0.000 1.131 5 R CA 1.667 57.730 56.100 -0.061 0.000 0.960 5 R CB -0.100 30.174 30.300 -0.044 0.000 0.856 5 R HN 0.414 nan 8.270 nan 0.000 0.436 6 Q N 0.271 120.054 119.800 -0.028 0.000 2.119 6 Q HA -0.183 3.546 4.340 -1.018 0.000 0.201 6 Q C 1.940 177.932 176.000 -0.013 0.000 0.972 6 Q CA 1.392 57.184 55.803 -0.019 0.000 0.847 6 Q CB -0.375 28.355 28.738 -0.014 0.000 0.903 6 Q HN 0.322 nan 8.270 nan 0.000 0.433 7 Q N 0.702 120.492 119.800 -0.017 0.000 2.123 7 Q HA -0.009 3.720 4.340 -1.018 0.000 0.199 7 Q C 1.954 177.950 176.000 -0.007 0.000 0.966 7 Q CA 0.870 56.667 55.803 -0.010 0.000 0.845 7 Q CB -0.302 28.429 28.738 -0.012 0.000 0.907 7 Q HN 0.372 nan 8.270 nan 0.000 0.439 8 L N -0.447 120.760 121.223 -0.027 0.000 2.083 8 L HA -0.154 3.575 4.340 -1.018 0.000 0.209 8 L C 1.891 178.777 176.870 0.026 0.000 1.083 8 L CA 0.747 55.574 54.840 -0.022 0.000 0.752 8 L CB -0.204 41.780 42.059 -0.124 0.000 0.899 8 L HN 0.343 nan 8.230 nan 0.000 0.433 9 L N -0.200 121.029 121.223 0.010 0.000 2.056 9 L HA -0.187 3.542 4.340 -1.018 0.000 0.207 9 L C 2.655 179.541 176.870 0.027 0.000 1.078 9 L CA 1.671 56.519 54.840 0.014 0.000 0.749 9 L CB -0.497 41.557 42.059 -0.008 0.000 0.901 9 L HN 0.103 nan 8.230 nan 0.000 0.433 10 R N -1.483 119.032 120.500 0.025 0.000 2.096 10 R HA -0.121 3.608 4.340 -1.018 0.000 0.235 10 R C 2.286 178.611 176.300 0.042 0.000 1.127 10 R CA 1.490 57.611 56.100 0.034 0.000 0.968 10 R CB -0.342 29.969 30.300 0.017 0.000 0.861 10 R HN 0.322 nan 8.270 nan 0.000 0.440 11 S N 0.986 116.710 115.700 0.040 0.000 2.368 11 S HA -0.082 3.776 4.470 -1.018 0.000 0.225 11 S C 1.924 176.562 174.600 0.063 0.000 1.030 11 S CA 0.960 59.190 58.200 0.050 0.000 0.999 11 S CB -0.165 63.067 63.200 0.054 0.000 0.844 11 S HN 0.203 nan 8.310 nan 0.000 0.459 12 L N 1.304 122.559 121.223 0.054 0.000 2.017 12 L HA -0.167 3.562 4.340 -1.018 0.000 0.208 12 L C 2.760 179.677 176.870 0.079 0.000 1.073 12 L CA 1.597 56.450 54.840 0.021 0.000 0.745 12 L CB -0.562 41.460 42.059 -0.061 0.000 0.894 12 L HN 0.409 nan 8.230 nan 0.000 0.432 13 E N 0.461 120.736 120.200 0.124 0.000 2.058 13 E HA -0.285 3.454 4.350 -1.018 0.000 0.194 13 E C 2.194 178.948 176.600 0.257 0.000 0.997 13 E CA 1.450 58.006 56.400 0.260 0.000 0.801 13 E CB -0.054 29.798 29.700 0.254 0.000 0.746 13 E HN 0.447 nan 8.360 nan 0.000 0.450 14 A N 0.911 123.809 122.820 0.131 0.000 1.908 14 A HA -0.157 3.552 4.320 -1.018 0.000 0.218 14 A C 2.231 179.911 177.584 0.160 0.000 1.181 14 A CA 1.345 53.441 52.037 0.098 0.000 0.627 14 A CB -0.631 18.393 19.000 0.040 0.000 0.818 14 A HN 0.330 nan 8.150 nan 0.000 0.445 15 L N -0.706 120.598 121.223 0.136 0.000 2.005 15 L HA -0.134 3.595 4.340 -1.018 0.000 0.207 15 L C 2.498 179.464 176.870 0.160 0.000 1.072 15 L CA 1.287 56.200 54.840 0.121 0.000 0.744 15 L CB -0.498 41.611 42.059 0.083 0.000 0.895 15 L HN 0.358 nan 8.230 nan 0.000 0.433 16 I N -0.982 119.709 120.570 0.202 0.000 2.286 16 I HA -0.330 3.228 4.170 -1.018 0.000 0.248 16 I C 2.472 178.823 176.117 0.390 0.000 1.115 16 I CA 1.476 62.928 61.300 0.253 0.000 1.392 16 I CB -0.297 37.828 38.000 0.208 0.000 1.065 16 I HN 0.156 nan 8.210 nan 0.000 0.418 17 F N 1.387 121.504 119.950 0.278 0.000 2.146 17 F HA -0.202 3.715 4.527 -1.016 0.000 0.298 17 F C 2.608 178.372 175.800 -0.061 0.000 1.096 17 F CA 1.648 59.636 58.000 -0.019 0.000 1.275 17 F CB -0.056 38.782 39.000 -0.270 0.000 1.008 17 F HN -0.096 nan 8.300 nan 0.000 0.480 18 S N -0.113 115.716 115.700 0.216 0.000 2.428 18 S HA -0.078 3.781 4.470 -1.018 0.000 0.230 18 S C 0.923 175.529 174.600 0.010 0.000 1.014 18 S CA 0.568 58.829 58.200 0.103 0.000 0.957 18 S CB -0.780 62.493 63.200 0.122 0.000 0.784 18 S HN 0.479 nan 8.310 nan 0.000 0.499 19 S N 2.083 117.803 115.700 0.033 0.000 2.558 19 S HA 0.011 3.870 4.470 -1.018 0.000 0.293 19 S C 0.299 174.886 174.600 -0.022 0.000 1.292 19 S CA -0.209 58.003 58.200 0.020 0.000 1.063 19 S CB 0.278 63.509 63.200 0.052 0.000 0.831 19 S HN 0.446 nan 8.310 nan 0.000 0.499 20 E N 1.499 121.689 120.200 -0.017 0.000 2.465 20 E HA 0.197 3.936 4.350 -1.018 0.000 0.195 20 E C -0.192 176.396 176.600 -0.020 0.000 1.028 20 E CA 0.032 56.412 56.400 -0.032 0.000 0.899 20 E CB 0.273 29.956 29.700 -0.029 0.000 1.032 20 E HN 0.767 nan 8.360 nan 0.000 0.468 21 E N 0.628 120.825 120.200 -0.005 0.000 2.390 21 E HA 0.253 3.992 4.350 -1.018 0.000 0.280 21 E C -2.828 173.782 176.600 0.018 0.000 0.992 21 E CA -2.323 54.078 56.400 0.001 0.000 0.790 21 E CB 2.143 31.844 29.700 0.002 0.000 1.248 21 E HN -0.143 nan 8.360 nan 0.000 0.447 22 P HA -0.028 nan 4.420 nan 0.000 0.264 22 P C -1.015 176.312 177.300 0.045 0.000 1.183 22 P CA 0.067 63.185 63.100 0.031 0.000 0.763 22 P CB 0.382 32.083 31.700 0.002 0.000 0.807 23 V N 2.846 122.810 119.914 0.083 0.000 2.435 23 V HA 0.372 3.881 4.120 -1.018 0.000 0.290 23 V C 0.421 176.591 176.094 0.127 0.000 1.030 23 V CA -0.814 61.540 62.300 0.089 0.000 0.881 23 V CB 1.247 33.125 31.823 0.091 0.000 0.983 23 V HN 0.567 nan 8.190 nan 0.000 0.445 24 N N 3.466 122.219 118.700 0.089 0.000 2.447 24 N HA 0.357 4.486 4.740 -1.018 0.000 0.271 24 N C 0.678 176.249 175.510 0.101 0.000 1.226 24 N CA -0.904 52.205 53.050 0.098 0.000 0.980 24 N CB 0.797 39.313 38.487 0.048 0.000 1.206 24 N HN 0.490 nan 8.380 nan 0.000 0.558 25 L N -0.698 120.588 121.223 0.105 0.000 2.042 25 L HA -0.186 3.543 4.340 -1.018 0.000 0.210 25 L C 1.877 178.794 176.870 0.078 0.000 1.076 25 L CA 1.961 56.847 54.840 0.077 0.000 0.749 25 L CB -0.772 41.342 42.059 0.091 0.000 0.893 25 L HN 0.598 nan 8.230 nan 0.000 0.432 26 Q N -0.578 119.264 119.800 0.070 0.000 2.050 26 Q HA -0.158 3.571 4.340 -1.018 0.000 0.202 26 Q C 2.151 178.193 176.000 0.069 0.000 0.980 26 Q CA 2.622 58.465 55.803 0.067 0.000 0.840 26 Q CB -0.800 27.967 28.738 0.049 0.000 0.898 26 Q HN 0.547 nan 8.270 nan 0.000 0.424 27 T N 0.733 115.323 114.554 0.061 0.000 2.737 27 T HA -0.063 3.676 4.350 -1.018 0.000 0.265 27 T C 1.779 176.521 174.700 0.071 0.000 1.038 27 T CA 0.951 63.087 62.100 0.059 0.000 1.144 27 T CB -0.290 68.609 68.868 0.051 0.000 0.866 27 T HN 0.133 nan 8.240 nan 0.000 0.434 28 L N 0.966 122.227 121.223 0.063 0.000 2.083 28 L HA -0.101 3.628 4.340 -1.018 0.000 0.209 28 L C 2.806 179.775 176.870 0.164 0.000 1.083 28 L CA 1.011 55.888 54.840 0.061 0.000 0.752 28 L CB -0.570 41.454 42.059 -0.059 0.000 0.899 28 L HN 0.247 nan 8.230 nan 0.000 0.433 29 S N -0.969 114.853 115.700 0.204 0.000 2.387 29 S HA -0.214 3.645 4.470 -1.018 0.000 0.226 29 S C 1.873 176.577 174.600 0.173 0.000 1.026 29 S CA 0.991 59.368 58.200 0.295 0.000 0.972 29 S CB -0.151 63.200 63.200 0.252 0.000 0.814 29 S HN 0.443 nan 8.310 nan 0.000 0.477 30 Q N 0.835 120.705 119.800 0.117 0.000 2.079 30 Q HA -0.039 3.690 4.340 -1.018 0.000 0.200 30 Q C 2.018 178.066 176.000 0.080 0.000 0.974 30 Q CA 1.234 57.086 55.803 0.081 0.000 0.840 30 Q CB -0.173 28.602 28.738 0.061 0.000 0.898 30 Q HN 0.524 nan 8.270 nan 0.000 0.430 31 I N 0.665 121.288 120.570 0.088 0.000 2.353 31 I HA -0.175 3.384 4.170 -1.018 0.000 0.248 31 I C 2.232 178.403 176.117 0.090 0.000 1.119 31 I CA 1.517 62.864 61.300 0.077 0.000 1.417 31 I CB -0.256 37.786 38.000 0.070 0.000 1.078 31 I HN 0.326 nan 8.210 nan 0.000 0.421 32 T N -1.076 113.556 114.554 0.130 0.000 3.129 32 T HA 0.345 4.084 4.350 -1.018 0.000 0.251 32 T C 1.220 175.996 174.700 0.128 0.000 1.117 32 T CA 0.300 62.484 62.100 0.140 0.000 1.034 32 T CB 0.051 69.052 68.868 0.222 0.000 0.968 32 T HN 0.404 nan 8.240 nan 0.000 0.526 33 A N 0.648 123.535 122.820 0.111 0.000 2.783 33 A HA -0.226 3.483 4.320 -1.018 0.000 0.292 33 A C 0.211 177.844 177.584 0.080 0.000 1.495 33 A CA 1.325 53.407 52.037 0.076 0.000 0.787 33 A CB -2.829 16.201 19.000 0.050 0.000 1.017 33 A HN 0.985 nan 8.150 nan 0.000 0.516 34 H N -0.753 118.310 119.070 -0.013 0.000 2.547 34 H HA 0.570 4.515 4.556 -1.019 0.000 0.342 34 H C 0.198 175.457 175.328 -0.115 0.000 1.048 34 H CA -0.688 55.271 56.048 -0.147 0.000 1.204 34 H CB 0.806 30.353 29.762 -0.357 0.000 1.493 34 H HN 0.257 nan 8.280 nan 0.000 0.511 35 K N 5.797 125.862 120.400 -0.557 0.000 2.449 35 K HA 0.071 3.780 4.320 -1.018 0.000 0.237 35 K C -0.580 175.844 176.600 -0.294 0.000 1.265 35 K CA -0.124 55.978 56.287 -0.309 0.000 1.193 35 K CB -0.401 31.952 32.500 -0.244 0.000 1.515 35 K HN 0.400 nan 8.250 nan 0.000 0.259 36 F N 1.466 121.380 119.950 -0.061 0.000 2.572 36 F HA -0.085 3.832 4.527 -1.018 0.000 0.370 36 F C 1.708 177.524 175.800 0.027 0.000 1.103 36 F CA 0.259 58.300 58.000 0.070 0.000 1.286 36 F CB 0.480 39.560 39.000 0.133 0.000 1.105 36 F HN 0.281 nan 8.300 nan 0.000 0.583 37 T N 1.963 116.676 114.554 0.265 0.000 2.922 37 T HA 0.261 4.000 4.350 -1.018 0.000 0.285 37 T C -1.686 173.121 174.700 0.178 0.000 1.005 37 T CA -1.953 60.242 62.100 0.158 0.000 1.061 37 T CB 1.671 70.600 68.868 0.101 0.000 1.007 37 T HN 0.333 nan 8.240 nan 0.000 0.502 38 P HA -0.105 nan 4.420 nan 0.000 0.218 38 P C 1.617 178.978 177.300 0.101 0.000 1.148 38 P CA 0.905 64.068 63.100 0.104 0.000 0.822 38 P CB 0.079 31.825 31.700 0.076 0.000 0.784 39 S N -0.507 115.250 115.700 0.095 0.000 2.377 39 S HA -0.124 3.735 4.470 -1.018 0.000 0.223 39 S C 2.117 176.777 174.600 0.100 0.000 1.030 39 S CA 0.845 59.093 58.200 0.082 0.000 0.970 39 S CB -0.638 62.600 63.200 0.064 0.000 0.830 39 S HN 0.174 nan 8.310 nan 0.000 0.473 40 E N 0.482 120.772 120.200 0.150 0.000 2.110 40 E HA -0.116 3.623 4.350 -1.018 0.000 0.193 40 E C 2.145 178.886 176.600 0.235 0.000 0.988 40 E CA 0.939 57.468 56.400 0.215 0.000 0.804 40 E CB -0.252 29.625 29.700 0.295 0.000 0.745 40 E HN 0.490 nan 8.360 nan 0.000 0.458 41 L N 0.712 122.032 121.223 0.162 0.000 2.056 41 L HA -0.209 3.520 4.340 -1.018 0.000 0.207 41 L C 2.686 179.439 176.870 -0.195 0.000 1.078 41 L CA 1.639 56.351 54.840 -0.214 0.000 0.749 41 L CB -0.260 41.596 42.059 -0.338 0.000 0.901 41 L HN 0.265 nan 8.230 nan 0.000 0.433 42 Q N 0.347 120.130 119.800 -0.027 0.000 2.170 42 Q HA -0.275 3.454 4.340 -1.018 0.000 0.203 42 Q C 1.921 177.908 176.000 -0.021 0.000 0.976 42 Q CA 1.895 57.709 55.803 0.019 0.000 0.858 42 Q CB -0.078 28.720 28.738 0.100 0.000 0.907 42 Q HN 0.470 nan 8.270 nan 0.000 0.433 43 E N -1.206 118.995 120.200 0.001 0.000 2.106 43 E HA -0.131 3.608 4.350 -1.018 0.000 0.192 43 E C 1.639 178.223 176.600 -0.026 0.000 0.984 43 E CA 0.889 57.290 56.400 0.002 0.000 0.806 43 E CB -0.136 29.584 29.700 0.034 0.000 0.750 43 E HN 0.479 nan 8.360 nan 0.000 0.458 44 A N 0.113 122.912 122.820 -0.035 0.000 1.897 44 A HA -0.092 3.617 4.320 -1.018 0.000 0.215 44 A C 2.336 179.839 177.584 -0.136 0.000 1.181 44 A CA 0.955 52.958 52.037 -0.057 0.000 0.620 44 A CB -0.425 18.564 19.000 -0.020 0.000 0.821 44 A HN 0.184 nan 8.150 nan 0.000 0.443 45 V N 0.790 120.580 119.914 -0.207 0.000 2.343 45 V HA -0.235 3.274 4.120 -1.018 0.000 0.247 45 V C 2.120 178.119 176.094 -0.158 0.000 1.051 45 V CA 2.255 64.413 62.300 -0.238 0.000 1.036 45 V CB -0.788 30.828 31.823 -0.345 0.000 0.654 45 V HN 0.494 nan 8.190 nan 0.000 0.451 46 D N -0.239 120.098 120.400 -0.106 0.000 2.123 46 D HA -0.213 3.816 4.640 -1.018 0.000 0.196 46 D C 2.138 178.370 176.300 -0.114 0.000 0.992 46 D CA 1.633 55.582 54.000 -0.085 0.000 0.833 46 D CB -0.157 40.615 40.800 -0.047 0.000 0.954 46 D HN 0.627 nan 8.370 nan 0.000 0.455 47 E N 0.394 120.527 120.200 -0.112 0.000 2.051 47 E HA -0.152 3.587 4.350 -1.018 0.000 0.192 47 E C 2.324 178.799 176.600 -0.208 0.000 0.991 47 E CA 0.625 56.952 56.400 -0.122 0.000 0.799 47 E CB -0.111 29.537 29.700 -0.087 0.000 0.748 47 E HN 0.201 nan 8.360 nan 0.000 0.449 48 L N 0.888 121.950 121.223 -0.269 0.000 1.989 48 L HA -0.218 3.511 4.340 -1.018 0.000 0.211 48 L C 2.427 178.767 176.870 -0.882 0.000 1.071 48 L CA 1.123 55.656 54.840 -0.512 0.000 0.749 48 L CB -0.616 41.223 42.059 -0.367 0.000 0.890 48 L HN 0.214 nan 8.230 nan 0.000 0.431 49 N N 0.046 118.445 118.700 -0.502 0.000 2.205 49 N HA -0.172 3.957 4.740 -1.018 0.000 0.186 49 N C 1.925 177.322 175.510 -0.189 0.000 1.015 49 N CA 1.132 54.020 53.050 -0.271 0.000 0.862 49 N CB -0.197 38.238 38.487 -0.085 0.000 0.986 49 N HN 0.297 nan 8.380 nan 0.000 0.429 50 R N 0.514 120.903 120.500 -0.186 0.000 2.092 50 R HA -0.048 3.681 4.340 -1.018 0.000 0.231 50 R C 1.144 177.381 176.300 -0.105 0.000 1.119 50 R CA 1.013 57.050 56.100 -0.106 0.000 0.970 50 R CB -0.006 30.244 30.300 -0.085 0.000 0.864 50 R HN 0.232 nan 8.270 nan 0.000 0.440 51 D N -0.321 119.965 120.400 -0.191 0.000 2.178 51 D HA -0.163 3.866 4.640 -1.018 0.000 0.202 51 D C 1.740 178.044 176.300 0.006 0.000 0.974 51 D CA 1.255 55.185 54.000 -0.116 0.000 0.841 51 D CB -0.189 40.522 40.800 -0.148 0.000 0.953 51 D HN 0.388 nan 8.370 nan 0.000 0.478 52 Y N 0.806 121.123 120.300 0.028 0.000 2.200 52 Y HA -0.190 3.749 4.550 -1.019 0.000 0.290 52 Y C 2.611 178.488 175.900 -0.038 0.000 1.137 52 Y CA 0.659 58.756 58.100 -0.005 0.000 1.163 52 Y CB 0.045 38.530 38.460 0.041 0.000 0.988 52 Y HN -0.052 nan 8.280 nan 0.000 0.518 53 E N 1.096 121.368 120.200 0.121 0.000 2.077 53 E HA -0.197 3.542 4.350 -1.018 0.000 0.193 53 E C 2.164 178.788 176.600 0.039 0.000 0.989 53 E CA 1.417 57.855 56.400 0.064 0.000 0.800 53 E CB -0.325 29.397 29.700 0.038 0.000 0.746 53 E HN 0.312 nan 8.360 nan 0.000 0.452 54 A N -0.138 122.699 122.820 0.028 0.000 1.902 54 A HA -0.157 3.552 4.320 -1.018 0.000 0.217 54 A C 2.435 180.033 177.584 0.023 0.000 1.181 54 A CA 2.364 54.411 52.037 0.018 0.000 0.623 54 A CB -1.168 17.835 19.000 0.005 0.000 0.818 54 A HN 0.488 nan 8.150 nan 0.000 0.443 55 T N -4.282 110.294 114.554 0.036 0.000 3.107 55 T HA 0.406 4.145 4.350 -1.018 0.000 0.249 55 T C 1.209 175.915 174.700 0.009 0.000 1.096 55 T CA 1.008 63.125 62.100 0.029 0.000 1.012 55 T CB -0.007 68.890 68.868 0.048 0.000 0.977 55 T HN 1.772 nan 8.240 nan 0.000 0.527 56 G N 2.114 110.918 108.800 0.006 0.000 2.182 56 G HA2 -0.212 3.137 3.960 -1.018 0.000 0.248 56 G HA3 -0.212 3.137 3.960 -1.018 0.000 0.248 56 G C 0.013 174.865 174.900 -0.080 0.000 1.042 56 G CA -0.590 44.502 45.100 -0.012 0.000 0.775 56 G HN 0.541 nan 8.290 nan 0.000 0.501 57 R N -0.087 120.318 120.500 -0.158 0.000 2.582 57 R HA 0.441 4.170 4.340 -1.018 0.000 0.271 57 R C 1.676 177.702 176.300 -0.457 0.000 1.078 57 R CA 0.486 56.304 56.100 -0.469 0.000 1.127 57 R CB 0.477 30.299 30.300 -0.796 0.000 1.038 57 R HN 0.504 nan 8.270 nan 0.000 0.500 58 T N -1.698 112.488 114.554 -0.614 0.000 3.163 58 T HA 0.203 3.942 4.350 -1.018 0.000 0.252 58 T C 0.295 174.921 174.700 -0.124 0.000 1.056 58 T CA -0.229 61.681 62.100 -0.316 0.000 0.947 58 T CB -0.414 68.120 68.868 -0.557 0.000 1.016 58 T HN 0.443 nan 8.240 nan 0.000 0.554 59 F N -0.869 119.106 119.950 0.042 0.000 2.629 59 F HA 0.924 4.841 4.527 -1.017 0.000 0.316 59 F C -0.577 175.330 175.800 0.178 0.000 1.081 59 F CA -1.831 56.245 58.000 0.127 0.000 0.954 59 F CB 1.247 40.321 39.000 0.124 0.000 1.337 59 F HN -0.299 nan 8.300 nan 0.000 0.474 60 R N 1.031 121.853 120.500 0.537 0.000 2.707 60 R HA 0.541 4.270 4.340 -1.018 0.000 0.272 60 R C -1.547 174.824 176.300 0.119 0.000 1.011 60 R CA -0.831 55.472 56.100 0.339 0.000 0.893 60 R CB 2.643 33.016 30.300 0.122 0.000 1.233 60 R HN 0.831 nan 8.270 nan 0.000 0.464 61 I N 2.985 123.486 120.570 -0.115 0.000 2.395 61 I HA 0.233 3.792 4.170 -1.018 0.000 0.289 61 I C 0.274 176.280 176.117 -0.185 0.000 1.023 61 I CA -0.129 60.999 61.300 -0.288 0.000 1.350 61 I CB 0.606 38.394 38.000 -0.353 0.000 1.409 61 I HN 0.164 nan 8.210 nan 0.000 0.507 62 H N 4.926 124.002 119.070 0.009 0.000 2.495 62 H HA 0.489 4.434 4.556 -1.018 0.000 0.348 62 H C -0.529 174.781 175.328 -0.030 0.000 1.113 62 H CA -0.876 55.185 56.048 0.023 0.000 1.195 62 H CB 2.121 31.888 29.762 0.008 0.000 1.521 62 H HN 0.632 nan 8.280 nan 0.000 0.509 63 A N 5.021 127.828 122.820 -0.021 0.000 2.391 63 A HA 0.339 4.048 4.320 -1.018 0.000 0.316 63 A C -0.232 177.231 177.584 -0.202 0.000 1.381 63 A CA -0.477 51.333 52.037 -0.378 0.000 0.998 63 A CB -0.505 18.238 19.000 -0.429 0.000 1.147 63 A HN 0.405 nan 8.150 nan 0.000 0.545 64 I N 2.043 122.502 120.570 -0.186 0.000 2.382 64 I HA 0.426 3.985 4.170 -1.018 0.000 0.285 64 I C 1.031 177.074 176.117 -0.122 0.000 1.007 64 I CA -0.058 61.177 61.300 -0.108 0.000 1.142 64 I CB 0.208 38.171 38.000 -0.062 0.000 1.289 64 I HN 0.987 nan 8.210 nan 0.000 0.453 65 A N 5.026 127.784 122.820 -0.103 0.000 2.640 65 A HA -0.068 3.641 4.320 -1.018 0.000 0.300 65 A C 1.483 179.006 177.584 -0.102 0.000 1.499 65 A CA 1.232 53.219 52.037 -0.084 0.000 0.759 65 A CB -1.858 17.108 19.000 -0.056 0.000 1.048 65 A HN 2.061 nan 8.150 nan 0.000 0.450 66 G N -2.798 105.907 108.800 -0.158 0.000 2.184 66 G HA2 0.171 3.520 3.960 -1.018 0.000 0.264 66 G HA3 0.171 3.520 3.960 -1.018 0.000 0.264 66 G C 1.283 176.078 174.900 -0.175 0.000 0.975 66 G CA 1.005 46.010 45.100 -0.158 0.000 0.642 66 G HN 2.712 nan 8.290 nan 0.000 0.536 67 G N -0.635 108.042 108.800 -0.204 0.000 2.544 67 G HA2 0.621 3.970 3.960 -1.018 0.000 0.313 67 G HA3 0.621 3.970 3.960 -1.018 0.000 0.313 67 G C -0.730 174.059 174.900 -0.186 0.000 1.316 67 G CA -0.860 44.165 45.100 -0.125 0.000 0.944 67 G HN 0.236 nan 8.290 nan 0.000 0.489 68 Y N 2.379 122.664 120.300 -0.025 0.000 2.310 68 Y HA 0.672 4.610 4.550 -1.018 0.000 0.326 68 Y C 0.896 176.781 175.900 -0.025 0.000 1.151 68 Y CA -0.452 57.626 58.100 -0.037 0.000 1.195 68 Y CB 1.499 39.915 38.460 -0.074 0.000 1.210 68 Y HN 0.624 nan 8.280 nan 0.000 0.483 69 R N 2.055 122.629 120.500 0.124 0.000 2.710 69 R HA 0.399 4.128 4.340 -1.018 0.000 0.270 69 R C -2.086 174.257 176.300 0.071 0.000 1.021 69 R CA -0.996 55.162 56.100 0.096 0.000 0.889 69 R CB 0.328 30.672 30.300 0.074 0.000 1.243 69 R HN 0.538 nan 8.270 nan 0.000 0.464 70 F N 0.920 120.904 119.950 0.057 0.000 2.389 70 F HA 0.540 4.455 4.527 -1.020 0.000 0.337 70 F C 0.144 175.989 175.800 0.074 0.000 1.112 70 F CA -0.170 57.870 58.000 0.067 0.000 1.192 70 F CB 0.971 39.894 39.000 -0.129 0.000 1.185 70 F HN 0.300 nan 8.300 nan 0.000 0.552 71 L N 1.510 122.954 121.223 0.368 0.000 2.445 71 L HA 0.410 4.139 4.340 -1.018 0.000 0.262 71 L C -0.348 176.702 176.870 0.301 0.000 0.974 71 L CA -0.618 54.355 54.840 0.222 0.000 0.822 71 L CB 2.331 44.409 42.059 0.031 0.000 1.339 71 L HN 0.676 nan 8.230 nan 0.000 0.409 72 T N -1.016 113.667 114.554 0.215 0.000 2.899 72 T HA 0.427 4.166 4.350 -1.018 0.000 0.295 72 T C 0.145 175.002 174.700 0.263 0.000 1.033 72 T CA -0.853 61.396 62.100 0.248 0.000 1.084 72 T CB 0.768 69.737 68.868 0.169 0.000 0.979 72 T HN 0.405 nan 8.240 nan 0.000 0.532 73 E N 2.842 123.236 120.200 0.324 0.000 2.413 73 E HA 0.073 3.812 4.350 -1.018 0.000 0.263 73 E C -1.177 175.581 176.600 0.263 0.000 1.015 73 E CA -1.904 54.685 56.400 0.314 0.000 0.916 73 E CB 0.756 30.671 29.700 0.358 0.000 0.947 73 E HN 0.522 nan 8.360 nan 0.000 0.440 74 P HA -0.202 nan 4.420 nan 0.000 0.223 74 P C 1.073 178.366 177.300 -0.012 0.000 1.144 74 P CA 1.144 64.284 63.100 0.065 0.000 0.783 74 P CB 0.309 32.033 31.700 0.041 0.000 0.771 75 E N -0.341 119.799 120.200 -0.099 0.000 2.265 75 E HA -0.143 3.596 4.350 -1.018 0.000 0.196 75 E C 0.494 176.712 176.600 -0.637 0.000 0.996 75 E CA 0.788 56.935 56.400 -0.421 0.000 0.832 75 E CB -0.337 28.968 29.700 -0.657 0.000 0.756 75 E HN 0.269 nan 8.360 nan 0.000 0.491 76 F N -0.905 119.061 119.950 0.028 0.000 2.708 76 F HA 0.428 4.343 4.527 -1.019 0.000 0.300 76 F C 1.514 177.328 175.800 0.023 0.000 1.118 76 F CA 0.014 58.029 58.000 0.026 0.000 1.307 76 F CB 0.299 39.318 39.000 0.032 0.000 0.986 76 F HN 0.010 nan 8.300 nan 0.000 0.522 77 A N 0.324 123.209 122.820 0.109 0.000 1.908 77 A HA -0.289 3.420 4.320 -1.018 0.000 0.218 77 A C 1.985 179.606 177.584 0.061 0.000 1.181 77 A CA 2.458 54.542 52.037 0.078 0.000 0.627 77 A CB -0.772 18.250 19.000 0.037 0.000 0.818 77 A HN 0.426 nan 8.150 nan 0.000 0.445 78 D N -0.512 119.914 120.400 0.043 0.000 2.117 78 D HA -0.100 3.929 4.640 -1.018 0.000 0.198 78 D C 1.857 178.189 176.300 0.054 0.000 0.982 78 D CA 1.161 55.183 54.000 0.035 0.000 0.828 78 D CB -0.140 40.670 40.800 0.017 0.000 0.967 78 D HN 0.442 nan 8.370 nan 0.000 0.464 79 L N -0.230 121.045 121.223 0.087 0.000 2.056 79 L HA -0.118 3.611 4.340 -1.018 0.000 0.207 79 L C 2.523 179.439 176.870 0.077 0.000 1.078 79 L CA 0.555 55.451 54.840 0.094 0.000 0.749 79 L CB -0.436 41.713 42.059 0.151 0.000 0.901 79 L HN 0.068 nan 8.230 nan 0.000 0.433 80 V N -0.213 119.755 119.914 0.090 0.000 2.407 80 V HA -0.281 3.228 4.120 -1.018 0.000 0.248 80 V C 2.653 178.771 176.094 0.040 0.000 1.055 80 V CA 1.665 64.003 62.300 0.063 0.000 1.049 80 V CB -0.676 31.191 31.823 0.074 0.000 0.662 80 V HN 0.414 nan 8.190 nan 0.000 0.455 81 R N -0.190 120.333 120.500 0.039 0.000 2.081 81 R HA -0.187 3.542 4.340 -1.018 0.000 0.235 81 R C 2.418 178.731 176.300 0.022 0.000 1.131 81 R CA 1.688 57.803 56.100 0.026 0.000 0.960 81 R CB -0.180 30.134 30.300 0.023 0.000 0.856 81 R HN 0.606 nan 8.270 nan 0.000 0.436 82 Q N -0.082 119.734 119.800 0.026 0.000 2.291 82 Q HA -0.165 3.564 4.340 -1.018 0.000 0.206 82 Q C 1.857 177.867 176.000 0.018 0.000 0.976 82 Q CA 0.932 56.747 55.803 0.021 0.000 0.875 82 Q CB 0.042 28.794 28.738 0.024 0.000 0.927 82 Q HN 0.248 nan 8.270 nan 0.000 0.450 83 L N -0.574 120.660 121.223 0.019 0.000 2.130 83 L HA -0.024 3.705 4.340 -1.018 0.000 0.200 83 L C 1.570 178.443 176.870 0.006 0.000 1.075 83 L CA 1.300 56.148 54.840 0.012 0.000 0.768 83 L CB -0.114 41.952 42.059 0.012 0.000 0.933 83 L HN 0.071 nan 8.230 nan 0.000 0.451 84 L N 0.217 121.444 121.223 0.007 0.000 2.179 84 L HA 0.233 3.962 4.340 -1.018 0.000 0.208 84 L C 1.202 178.074 176.870 0.003 0.000 1.096 84 L CA 1.182 56.023 54.840 0.002 0.000 0.779 84 L CB -0.918 41.141 42.059 0.000 0.000 0.922 84 L HN 0.349 nan 8.230 nan 0.000 0.443 85 A N -0.429 122.395 122.820 0.007 0.000 3.410 85 A HA 0.492 4.201 4.320 -1.018 0.000 0.276 85 A C -2.534 175.056 177.584 0.009 0.000 0.995 85 A CA -0.844 51.197 52.037 0.007 0.000 0.934 85 A CB -0.345 18.660 19.000 0.007 0.000 1.191 85 A HN -0.081 nan 8.150 nan 0.000 0.511 86 P HA 0.124 nan 4.420 nan 0.000 0.270 86 P C 1.339 178.645 177.300 0.009 0.000 1.223 86 P CA -0.003 63.102 63.100 0.010 0.000 0.785 86 P CB 0.972 32.677 31.700 0.009 0.000 0.923 87 V N 2.422 122.342 119.914 0.009 0.000 2.250 87 V HA -0.271 3.238 4.120 -1.018 0.000 0.250 87 V C 2.495 178.594 176.094 0.009 0.000 1.060 87 V CA 1.953 64.258 62.300 0.009 0.000 1.030 87 V CB -1.261 30.567 31.823 0.008 0.000 0.643 87 V HN 0.460 nan 8.190 nan 0.000 0.445 88 I N 0.026 120.602 120.570 0.010 0.000 2.208 88 I HA -0.280 3.279 4.170 -1.018 0.000 0.245 88 I C 2.587 178.711 176.117 0.012 0.000 1.097 88 I CA 1.920 63.226 61.300 0.011 0.000 1.363 88 I CB -1.423 36.583 38.000 0.010 0.000 1.051 88 I HN 0.510 nan 8.210 nan 0.000 0.413 89 Q N 1.064 120.870 119.800 0.010 0.000 2.084 89 Q HA -0.204 3.525 4.340 -1.018 0.000 0.202 89 Q C 2.407 178.414 176.000 0.012 0.000 0.978 89 Q CA 1.552 57.362 55.803 0.011 0.000 0.844 89 Q CB 0.069 28.812 28.738 0.009 0.000 0.898 89 Q HN 0.403 nan 8.270 nan 0.000 0.426 90 R N -0.269 120.238 120.500 0.011 0.000 2.081 90 R HA -0.085 3.644 4.340 -1.018 0.000 0.235 90 R C 2.469 178.776 176.300 0.012 0.000 1.131 90 R CA 1.589 57.696 56.100 0.012 0.000 0.960 90 R CB -0.086 30.220 30.300 0.010 0.000 0.856 90 R HN 0.212 nan 8.270 nan 0.000 0.436 91 R N 0.381 120.888 120.500 0.012 0.000 2.073 91 R HA -0.115 3.614 4.340 -1.018 0.000 0.234 91 R C 2.312 178.620 176.300 0.015 0.000 1.134 91 R CA 1.428 57.535 56.100 0.012 0.000 0.952 91 R CB -0.493 29.814 30.300 0.012 0.000 0.850 91 R HN 0.174 nan 8.270 nan 0.000 0.433 92 L N 0.023 121.257 121.223 0.018 0.000 1.989 92 L HA -0.215 3.514 4.340 -1.018 0.000 0.211 92 L C 2.503 179.386 176.870 0.021 0.000 1.071 92 L CA 1.345 56.198 54.840 0.021 0.000 0.749 92 L CB -0.497 41.575 42.059 0.021 0.000 0.890 92 L HN 0.155 nan 8.230 nan 0.000 0.431 93 S N -0.609 115.104 115.700 0.022 0.000 2.353 93 S HA -0.256 3.603 4.470 -1.018 0.000 0.222 93 S C 2.058 176.673 174.600 0.026 0.000 1.035 93 S CA 1.638 59.854 58.200 0.027 0.000 1.025 93 S CB -0.347 62.868 63.200 0.027 0.000 0.902 93 S HN 0.326 nan 8.310 nan 0.000 0.440 94 R N 1.195 121.706 120.500 0.019 0.000 2.073 94 R HA -0.131 3.598 4.340 -1.018 0.000 0.234 94 R C 2.562 178.866 176.300 0.007 0.000 1.134 94 R CA 1.926 58.034 56.100 0.014 0.000 0.952 94 R CB -0.498 29.807 30.300 0.009 0.000 0.850 94 R HN 0.546 nan 8.270 nan 0.000 0.433 95 S N 0.410 116.113 115.700 0.005 0.000 2.359 95 S HA -0.207 3.652 4.470 -1.018 0.000 0.224 95 S C 2.161 176.757 174.600 -0.007 0.000 1.035 95 S CA 1.500 59.699 58.200 -0.003 0.000 1.018 95 S CB -0.404 62.797 63.200 0.000 0.000 0.876 95 S HN 0.344 nan 8.310 nan 0.000 0.448 96 M N 0.909 120.511 119.600 0.002 0.000 2.117 96 M HA -0.004 3.865 4.480 -1.018 0.000 0.262 96 M C 2.303 178.595 176.300 -0.013 0.000 1.065 96 M CA 1.456 56.754 55.300 -0.004 0.000 1.114 96 M CB -0.623 31.985 32.600 0.015 0.000 1.361 96 M HN 0.348 nan 8.290 nan 0.000 0.408 97 L N -0.503 120.723 121.223 0.006 0.000 2.056 97 L HA -0.209 3.520 4.340 -1.018 0.000 0.207 97 L C 2.276 179.134 176.870 -0.021 0.000 1.078 97 L CA 1.380 56.223 54.840 0.005 0.000 0.749 97 L CB -0.648 41.433 42.059 0.036 0.000 0.901 97 L HN 0.346 nan 8.230 nan 0.000 0.433 98 E N -0.362 119.829 120.200 -0.015 0.000 2.051 98 E HA -0.193 3.546 4.350 -1.018 0.000 0.192 98 E C 2.271 178.855 176.600 -0.026 0.000 0.991 98 E CA 1.314 57.704 56.400 -0.017 0.000 0.799 98 E CB -0.063 29.629 29.700 -0.013 0.000 0.748 98 E HN 0.248 nan 8.360 nan 0.000 0.449 99 V N 1.710 121.600 119.914 -0.039 0.000 2.343 99 V HA -0.247 3.262 4.120 -1.018 0.000 0.247 99 V C 2.362 178.411 176.094 -0.075 0.000 1.051 99 V CA 1.316 63.584 62.300 -0.054 0.000 1.036 99 V CB -0.400 31.381 31.823 -0.070 0.000 0.654 99 V HN 0.314 nan 8.190 nan 0.000 0.451 100 L N -0.115 121.044 121.223 -0.107 0.000 2.042 100 L HA -0.233 3.496 4.340 -1.018 0.000 0.210 100 L C 2.608 179.365 176.870 -0.188 0.000 1.076 100 L CA 1.858 56.581 54.840 -0.196 0.000 0.749 100 L CB -0.524 41.389 42.059 -0.242 0.000 0.893 100 L HN 0.404 nan 8.230 nan 0.000 0.432 101 A N -0.918 121.841 122.820 -0.102 0.000 1.902 101 A HA -0.164 3.545 4.320 -1.018 0.000 0.217 101 A C 2.176 179.794 177.584 0.056 0.000 1.181 101 A CA 1.770 53.783 52.037 -0.039 0.000 0.623 101 A CB -0.778 18.211 19.000 -0.018 0.000 0.818 101 A HN 0.286 nan 8.150 nan 0.000 0.443 102 V N -0.310 119.649 119.914 0.075 0.000 2.343 102 V HA -0.222 3.287 4.120 -1.018 0.000 0.247 102 V C 2.568 178.788 176.094 0.210 0.000 1.051 102 V CA 1.954 64.375 62.300 0.202 0.000 1.036 102 V CB -0.759 31.122 31.823 0.096 0.000 0.654 102 V HN 0.377 nan 8.190 nan 0.000 0.451 103 V N 0.389 120.340 119.914 0.061 0.000 2.295 103 V HA -0.238 3.271 4.120 -1.018 0.000 0.246 103 V C 2.744 178.846 176.094 0.014 0.000 1.049 103 V CA 1.937 64.255 62.300 0.030 0.000 1.024 103 V CB -1.216 30.579 31.823 -0.047 0.000 0.648 103 V HN 0.549 nan 8.190 nan 0.000 0.447 104 A N -0.717 122.080 122.820 -0.038 0.000 1.908 104 A HA -0.285 3.424 4.320 -1.018 0.000 0.218 104 A C 2.171 179.810 177.584 0.091 0.000 1.181 104 A CA 2.150 54.174 52.037 -0.021 0.000 0.627 104 A CB -0.734 18.234 19.000 -0.054 0.000 0.818 104 A HN 0.786 nan 8.150 nan 0.000 0.445 105 W N -0.794 120.461 121.300 -0.074 0.000 2.525 105 W HA -0.032 4.014 4.660 -1.022 0.000 0.288 105 W C 1.523 177.892 176.519 -0.250 0.000 1.200 105 W CA 1.431 58.677 57.345 -0.164 0.000 1.349 105 W CB -0.152 29.173 29.460 -0.224 0.000 1.102 105 W HN 0.508 nan 8.180 nan 0.000 0.558 106 H N 1.032 120.081 119.070 -0.034 0.000 2.551 106 H HA 0.035 3.981 4.556 -1.018 0.000 0.271 106 H C 0.724 175.989 175.328 -0.105 0.000 0.984 106 H CA 0.397 56.375 56.048 -0.116 0.000 1.164 106 H CB 0.050 29.823 29.762 0.019 0.000 1.437 106 H HN 0.298 nan 8.280 nan 0.000 0.550 107 Q N 2.877 122.679 119.800 0.003 0.000 2.333 107 Q HA 0.096 3.825 4.340 -1.018 0.000 0.299 107 Q C -2.260 173.712 176.000 -0.047 0.000 1.067 107 Q CA -1.176 54.624 55.803 -0.006 0.000 0.943 107 Q CB -0.067 28.664 28.738 -0.011 0.000 1.233 107 Q HN 0.070 nan 8.270 nan 0.000 0.401 108 P HA 0.161 nan 4.420 nan 0.000 0.281 108 P C -1.226 176.083 177.300 0.014 0.000 1.252 108 P CA -0.359 62.736 63.100 -0.009 0.000 0.778 108 P CB 1.399 33.078 31.700 -0.034 0.000 0.895 109 V N 2.960 122.906 119.914 0.054 0.000 2.925 109 V HA 0.517 4.026 4.120 -1.018 0.000 0.311 109 V C 0.065 176.230 176.094 0.120 0.000 1.104 109 V CA -0.375 61.968 62.300 0.070 0.000 0.954 109 V CB 2.402 34.276 31.823 0.085 0.000 1.022 109 V HN 0.851 nan 8.190 nan 0.000 0.427 110 T N 2.428 117.032 114.554 0.084 0.000 2.881 110 T HA 0.411 4.150 4.350 -1.018 0.000 0.278 110 T C 0.956 175.728 174.700 0.121 0.000 0.982 110 T CA -0.305 61.867 62.100 0.121 0.000 0.989 110 T CB 1.225 70.123 68.868 0.050 0.000 1.058 110 T HN 0.719 nan 8.240 nan 0.000 0.529 111 K N 0.698 121.183 120.400 0.141 0.000 2.057 111 K HA -0.040 3.669 4.320 -1.018 0.000 0.207 111 K C 2.496 179.102 176.600 0.010 0.000 1.049 111 K CA 1.432 57.750 56.287 0.052 0.000 0.931 111 K CB -0.877 31.650 32.500 0.045 0.000 0.714 111 K HN 0.808 nan 8.250 nan 0.000 0.440 112 G N 1.543 110.351 108.800 0.014 0.000 2.440 112 G HA2 -0.278 3.071 3.960 -1.018 0.000 0.218 112 G HA3 -0.278 3.071 3.960 -1.018 0.000 0.218 112 G C 1.239 176.128 174.900 -0.019 0.000 1.154 112 G CA 0.832 45.928 45.100 -0.007 0.000 0.767 112 G HN 0.338 nan 8.290 nan 0.000 0.552 113 E N -0.079 120.112 120.200 -0.015 0.000 2.072 113 E HA -0.046 3.693 4.350 -1.018 0.000 0.191 113 E C 2.520 179.078 176.600 -0.070 0.000 0.985 113 E CA 0.557 56.933 56.400 -0.040 0.000 0.801 113 E CB -0.143 29.539 29.700 -0.030 0.000 0.750 113 E HN 0.486 nan 8.360 nan 0.000 0.452 114 I N 1.161 121.701 120.570 -0.050 0.000 2.226 114 I HA -0.333 3.226 4.170 -1.018 0.000 0.245 114 I C 2.799 178.876 176.117 -0.066 0.000 1.100 114 I CA 1.251 62.512 61.300 -0.065 0.000 1.374 114 I CB -0.248 37.726 38.000 -0.044 0.000 1.057 114 I HN 0.173 nan 8.210 nan 0.000 0.413 115 Q N 0.568 120.335 119.800 -0.053 0.000 2.061 115 Q HA -0.269 3.460 4.340 -1.018 0.000 0.204 115 Q C 2.309 178.279 176.000 -0.050 0.000 0.984 115 Q CA 1.597 57.370 55.803 -0.051 0.000 0.846 115 Q CB 0.013 28.723 28.738 -0.046 0.000 0.902 115 Q HN 0.466 nan 8.270 nan 0.000 0.421 116 Q N 0.230 119.999 119.800 -0.051 0.000 2.061 116 Q HA -0.184 3.545 4.340 -1.018 0.000 0.204 116 Q C 2.225 178.191 176.000 -0.057 0.000 0.984 116 Q CA 1.561 57.335 55.803 -0.049 0.000 0.846 116 Q CB -0.361 28.348 28.738 -0.048 0.000 0.902 116 Q HN 0.530 nan 8.270 nan 0.000 0.421 117 I N 0.176 120.694 120.570 -0.088 0.000 2.226 117 I HA -0.279 3.280 4.170 -1.018 0.000 0.245 117 I C 2.575 178.659 176.117 -0.055 0.000 1.100 117 I CA 1.270 62.511 61.300 -0.098 0.000 1.374 117 I CB -0.173 37.701 38.000 -0.210 0.000 1.057 117 I HN 0.133 nan 8.210 nan 0.000 0.413 118 R N 0.418 120.887 120.500 -0.052 0.000 2.080 118 R HA 0.118 3.847 4.340 -1.018 0.000 0.222 118 R C 1.056 177.338 176.300 -0.031 0.000 1.107 118 R CA 0.768 56.846 56.100 -0.036 0.000 0.980 118 R CB -0.161 30.117 30.300 -0.038 0.000 0.879 118 R HN 0.436 nan 8.270 nan 0.000 0.439 119 G N 0.856 109.635 108.800 -0.035 0.000 2.368 119 G HA2 -0.194 3.155 3.960 -1.018 0.000 0.290 119 G HA3 -0.194 3.155 3.960 -1.018 0.000 0.290 119 G C -0.020 174.861 174.900 -0.031 0.000 1.098 119 G CA 0.175 45.257 45.100 -0.030 0.000 1.073 119 G HN 0.519 nan 8.290 nan 0.000 0.511 120 A N -0.058 122.739 122.820 -0.038 0.000 3.369 120 A HA 1.000 4.709 4.320 -1.018 0.000 0.186 120 A C 2.045 179.602 177.584 -0.044 0.000 1.849 120 A CA 0.976 52.988 52.037 -0.041 0.000 0.881 120 A CB -0.358 18.613 19.000 -0.049 0.000 1.850 120 A HN 1.706 nan 8.150 nan 0.000 0.656 121 S N -0.575 115.092 115.700 -0.055 0.000 2.371 121 S HA 0.320 4.179 4.470 -1.018 0.000 0.219 121 S C 0.100 174.656 174.600 -0.073 0.000 1.040 121 S CA 1.013 59.177 58.200 -0.060 0.000 0.958 121 S CB -1.184 61.978 63.200 -0.065 0.000 0.860 121 S HN 0.726 nan 8.310 nan 0.000 0.487 122 P HA 0.519 nan 4.420 nan 0.000 0.328 122 P C -1.255 175.937 177.300 -0.180 0.000 1.305 122 P CA -0.081 62.947 63.100 -0.120 0.000 0.745 122 P CB 0.741 32.370 31.700 -0.119 0.000 1.462 123 D N -2.326 117.948 120.400 -0.210 0.000 2.989 123 D HA 0.140 4.169 4.640 -1.018 0.000 0.284 123 D C -0.467 175.601 176.300 -0.388 0.000 1.212 123 D CA -0.437 53.388 54.000 -0.292 0.000 1.055 123 D CB -0.296 40.439 40.800 -0.108 0.000 1.351 123 D HN 0.338 nan 8.370 nan 0.000 0.611 124 Y N -0.161 120.118 120.300 -0.036 0.000 2.658 124 Y HA 0.339 4.277 4.550 -1.019 0.000 0.276 124 Y C 1.913 177.778 175.900 -0.057 0.000 1.167 124 Y CA -0.352 57.723 58.100 -0.043 0.000 1.230 124 Y CB 0.615 39.057 38.460 -0.030 0.000 1.144 124 Y HN 0.120 nan 8.280 nan 0.000 0.529 125 S N 0.351 116.068 115.700 0.028 0.000 2.370 125 S HA -0.184 3.675 4.470 -1.018 0.000 0.226 125 S C 1.954 176.517 174.600 -0.060 0.000 1.033 125 S CA 1.532 59.725 58.200 -0.012 0.000 1.011 125 S CB -0.192 62.983 63.200 -0.041 0.000 0.852 125 S HN 0.393 nan 8.310 nan 0.000 0.457 126 I N 2.164 122.664 120.570 -0.117 0.000 2.179 126 I HA -0.175 3.384 4.170 -1.018 0.000 0.242 126 I C 2.027 178.055 176.117 -0.147 0.000 1.088 126 I CA 1.339 62.498 61.300 -0.234 0.000 1.357 126 I CB -0.520 37.245 38.000 -0.393 0.000 1.051 126 I HN 0.137 nan 8.210 nan 0.000 0.409 127 D N 0.275 120.651 120.400 -0.040 0.000 2.117 127 D HA -0.143 3.886 4.640 -1.018 0.000 0.197 127 D C 2.410 178.711 176.300 0.000 0.000 0.987 127 D CA 1.044 55.048 54.000 0.007 0.000 0.829 127 D CB -0.214 40.631 40.800 0.075 0.000 0.961 127 D HN 0.326 nan 8.370 nan 0.000 0.460 128 R N 0.143 120.649 120.500 0.009 0.000 2.081 128 R HA -0.023 3.706 4.340 -1.018 0.000 0.235 128 R C 2.565 178.863 176.300 -0.003 0.000 1.131 128 R CA 0.601 56.704 56.100 0.006 0.000 0.960 128 R CB -0.370 29.940 30.300 0.017 0.000 0.856 128 R HN 0.242 nan 8.270 nan 0.000 0.436 129 L N 0.560 121.766 121.223 -0.028 0.000 2.141 129 L HA -0.139 3.590 4.340 -1.018 0.000 0.209 129 L C 2.344 179.206 176.870 -0.014 0.000 1.094 129 L CA 0.909 55.730 54.840 -0.031 0.000 0.763 129 L CB -0.310 41.701 42.059 -0.081 0.000 0.908 129 L HN 0.177 nan 8.230 nan 0.000 0.437 130 L N -0.372 120.838 121.223 -0.021 0.000 2.056 130 L HA -0.132 3.597 4.340 -1.018 0.000 0.207 130 L C 2.805 179.692 176.870 0.029 0.000 1.078 130 L CA 1.072 55.922 54.840 0.017 0.000 0.749 130 L CB -0.602 41.474 42.059 0.028 0.000 0.901 130 L HN 0.205 nan 8.230 nan 0.000 0.433 131 A N -0.074 122.758 122.820 0.019 0.000 2.070 131 A HA -0.157 3.552 4.320 -1.018 0.000 0.220 131 A C 2.200 179.801 177.584 0.028 0.000 1.159 131 A CA 1.289 53.339 52.037 0.021 0.000 0.656 131 A CB -0.400 18.606 19.000 0.010 0.000 0.800 131 A HN 0.369 nan 8.150 nan 0.000 0.453 132 R N -1.639 118.882 120.500 0.034 0.000 2.334 132 R HA 0.252 3.981 4.340 -1.018 0.000 0.216 132 R C 1.229 177.569 176.300 0.066 0.000 0.905 132 R CA 0.494 56.624 56.100 0.050 0.000 1.064 132 R CB 0.085 30.419 30.300 0.057 0.000 1.046 132 R HN 0.586 nan 8.270 nan 0.000 0.508 133 G N 1.172 110.009 108.800 0.061 0.000 2.168 133 G HA2 -0.288 3.061 3.960 -1.018 0.000 0.257 133 G HA3 -0.288 3.061 3.960 -1.018 0.000 0.257 133 G C 0.653 175.612 174.900 0.099 0.000 0.997 133 G CA 0.287 45.432 45.100 0.075 0.000 0.708 133 G HN 0.304 nan 8.290 nan 0.000 0.520 134 L N -0.360 120.918 121.223 0.091 0.000 2.341 134 L HA 0.353 4.082 4.340 -1.018 0.000 0.214 134 L C 1.725 178.613 176.870 0.030 0.000 1.115 134 L CA 1.088 55.991 54.840 0.106 0.000 0.820 134 L CB -0.253 41.851 42.059 0.075 0.000 0.944 134 L HN 0.636 nan 8.230 nan 0.000 0.452 135 I N -2.611 117.972 120.570 0.022 0.000 3.145 135 I HA 0.617 4.176 4.170 -1.018 0.000 0.313 135 I C -0.979 175.197 176.117 0.099 0.000 1.122 135 I CA -0.771 60.548 61.300 0.032 0.000 0.987 135 I CB 2.354 40.350 38.000 -0.008 0.000 1.236 135 I HN -0.033 nan 8.210 nan 0.000 0.453 136 E N 1.280 121.569 120.200 0.148 0.000 2.437 136 E HA 0.526 4.265 4.350 -1.018 0.000 0.280 136 E C -1.741 174.944 176.600 0.142 0.000 1.044 136 E CA -1.050 55.439 56.400 0.148 0.000 0.826 136 E CB 2.236 31.985 29.700 0.082 0.000 1.358 136 E HN 0.405 nan 8.360 nan 0.000 0.459 137 V N 1.829 121.764 119.914 0.035 0.000 2.614 137 V HA 0.172 3.681 4.120 -1.018 0.000 0.291 137 V C 1.064 177.097 176.094 -0.102 0.000 1.049 137 V CA -0.208 61.999 62.300 -0.156 0.000 1.038 137 V CB 0.882 32.604 31.823 -0.168 0.000 0.980 137 V HN 0.659 nan 8.190 nan 0.000 0.481 138 R N 2.366 122.784 120.500 -0.137 0.000 2.335 138 R HA 0.397 4.126 4.340 -1.018 0.000 0.210 138 R C 0.676 176.923 176.300 -0.088 0.000 0.892 138 R CA 0.724 56.776 56.100 -0.080 0.000 1.048 138 R CB 1.188 31.452 30.300 -0.060 0.000 1.067 138 R HN 0.977 nan 8.270 nan 0.000 0.524 139 G N 0.486 109.209 108.800 -0.127 0.000 2.356 139 G HA2 0.085 3.434 3.960 -1.018 0.000 0.266 139 G HA3 0.085 3.434 3.960 -1.018 0.000 0.266 139 G C -1.539 173.286 174.900 -0.125 0.000 1.312 139 G CA -0.973 44.066 45.100 -0.103 0.000 0.922 139 G HN 0.035 nan 8.290 nan 0.000 0.480 140 R N -0.111 120.336 120.500 -0.089 0.000 2.621 140 R HA 0.707 4.436 4.340 -1.018 0.000 0.292 140 R C 0.228 176.492 176.300 -0.060 0.000 0.969 140 R CA -0.146 55.906 56.100 -0.081 0.000 0.887 140 R CB 2.055 32.318 30.300 -0.061 0.000 1.180 140 R HN 0.983 nan 8.270 nan 0.000 0.450 141 A N 1.607 124.395 122.820 -0.054 0.000 2.386 141 A HA 0.076 3.785 4.320 -1.018 0.000 0.248 141 A C -0.159 177.408 177.584 -0.028 0.000 1.082 141 A CA -0.168 51.846 52.037 -0.037 0.000 0.789 141 A CB 0.257 19.240 19.000 -0.029 0.000 1.025 141 A HN 0.685 nan 8.150 nan 0.000 0.490 142 D N 1.490 121.876 120.400 -0.023 0.000 2.558 142 D HA 0.325 4.354 4.640 -1.018 0.000 0.221 142 D C -0.134 176.157 176.300 -0.015 0.000 1.143 142 D CA 0.622 54.611 54.000 -0.019 0.000 1.010 142 D CB -0.041 40.748 40.800 -0.017 0.000 1.068 142 D HN 0.596 nan 8.370 nan 0.000 0.511 143 S N 0.154 115.846 115.700 -0.014 0.000 2.625 143 S HA 0.572 4.431 4.470 -1.018 0.000 0.271 143 S C -3.032 171.562 174.600 -0.010 0.000 1.161 143 S CA -1.573 56.620 58.200 -0.011 0.000 0.820 143 S CB 1.788 64.981 63.200 -0.010 0.000 1.137 143 S HN -0.144 nan 8.310 nan 0.000 0.470 144 P HA 0.256 nan 4.420 nan 0.000 0.255 144 P C 1.060 178.356 177.300 -0.007 0.000 1.161 144 P CA 2.056 65.151 63.100 -0.007 0.000 0.768 144 P CB -0.293 31.404 31.700 -0.006 0.000 0.746 145 G N 3.312 112.107 108.800 -0.007 0.000 2.199 145 G HA2 -0.314 3.035 3.960 -1.018 0.000 0.254 145 G HA3 -0.314 3.035 3.960 -1.018 0.000 0.254 145 G C 0.424 175.318 174.900 -0.010 0.000 0.982 145 G CA -0.200 44.896 45.100 -0.006 0.000 0.632 145 G HN 0.583 nan 8.290 nan 0.000 0.529 146 R N -0.888 119.604 120.500 -0.013 0.000 3.146 146 R HA -0.134 3.595 4.340 -1.018 0.000 0.250 146 R C -2.129 174.156 176.300 -0.025 0.000 0.912 146 R CA 1.299 57.387 56.100 -0.021 0.000 0.633 146 R CB -1.915 28.372 30.300 -0.021 0.000 1.180 146 R HN 0.612 nan 8.270 nan 0.000 0.464 147 P HA 0.043 nan 4.420 nan 0.000 0.271 147 P C 0.676 177.942 177.300 -0.057 0.000 1.218 147 P CA -0.314 62.775 63.100 -0.019 0.000 0.780 147 P CB 0.652 32.353 31.700 0.001 0.000 0.901 148 L N 2.014 123.185 121.223 -0.086 0.000 2.485 148 L HA 0.066 3.795 4.340 -1.018 0.000 0.275 148 L C 1.196 177.864 176.870 -0.336 0.000 1.207 148 L CA 0.379 55.075 54.840 -0.239 0.000 0.855 148 L CB -0.345 41.522 42.059 -0.319 0.000 1.114 148 L HN 0.348 nan 8.230 nan 0.000 0.485 149 Q N 2.084 121.644 119.800 -0.400 0.000 2.309 149 Q HA 0.501 4.230 4.340 -1.018 0.000 0.264 149 Q C -1.592 174.112 176.000 -0.492 0.000 1.008 149 Q CA -0.633 54.996 55.803 -0.289 0.000 0.853 149 Q CB 2.201 30.857 28.738 -0.138 0.000 1.314 149 Q HN 0.345 nan 8.270 nan 0.000 0.448 150 Y N -0.616 119.674 120.300 -0.016 0.000 2.549 150 Y HA 0.808 4.746 4.550 -1.019 0.000 0.339 150 Y C 0.555 176.439 175.900 -0.026 0.000 1.053 150 Y CA -0.804 57.284 58.100 -0.020 0.000 1.105 150 Y CB 2.307 40.754 38.460 -0.023 0.000 1.258 150 Y HN 0.707 nan 8.280 nan 0.000 0.478 151 G N -0.405 108.473 108.800 0.131 0.000 2.695 151 G HA2 0.517 3.866 3.960 -1.018 0.000 0.290 151 G HA3 0.517 3.866 3.960 -1.018 0.000 0.290 151 G C -0.987 173.933 174.900 0.034 0.000 1.410 151 G CA -0.989 44.142 45.100 0.052 0.000 0.844 151 G HN 0.615 nan 8.290 nan 0.000 0.478 152 T N -1.614 112.936 114.554 -0.008 0.000 2.788 152 T HA 0.596 4.335 4.350 -1.018 0.000 0.287 152 T C 0.741 175.491 174.700 0.082 0.000 1.007 152 T CA 0.318 62.401 62.100 -0.028 0.000 1.005 152 T CB 1.245 70.057 68.868 -0.094 0.000 1.012 152 T HN 1.060 nan 8.240 nan 0.000 0.530 153 T N -1.935 112.710 114.554 0.150 0.000 2.950 153 T HA 0.458 4.197 4.350 -1.018 0.000 0.288 153 T C 0.820 175.633 174.700 0.189 0.000 1.035 153 T CA -0.800 61.392 62.100 0.152 0.000 1.028 153 T CB 1.763 70.711 68.868 0.134 0.000 1.109 153 T HN 0.589 nan 8.240 nan 0.000 0.514 154 E N 0.322 120.597 120.200 0.125 0.000 2.265 154 E HA -0.051 3.688 4.350 -1.018 0.000 0.196 154 E C 1.798 178.461 176.600 0.105 0.000 0.996 154 E CA 0.889 57.350 56.400 0.101 0.000 0.832 154 E CB -0.702 29.038 29.700 0.068 0.000 0.756 154 E HN 0.557 nan 8.360 nan 0.000 0.491 155 V N 0.544 120.533 119.914 0.126 0.000 2.343 155 V HA -0.218 3.291 4.120 -1.018 0.000 0.247 155 V C 2.049 178.247 176.094 0.174 0.000 1.051 155 V CA 1.899 64.276 62.300 0.128 0.000 1.036 155 V CB -0.708 31.191 31.823 0.127 0.000 0.654 155 V HN 0.370 nan 8.190 nan 0.000 0.451 156 F N 0.710 120.715 119.950 0.091 0.000 2.113 156 F HA -0.135 3.798 4.527 -0.989 0.000 0.297 156 F C 2.038 177.931 175.800 0.154 0.000 1.103 156 F CA 1.628 59.696 58.000 0.113 0.000 1.248 156 F CB -0.458 38.550 39.000 0.014 0.000 0.999 156 F HN 0.021 nan 8.300 nan 0.000 0.475 157 L N 0.165 121.292 121.223 -0.160 0.000 2.042 157 L HA -0.236 3.493 4.340 -1.018 0.000 0.210 157 L C 2.274 179.076 176.870 -0.113 0.000 1.076 157 L CA 1.608 56.300 54.840 -0.247 0.000 0.749 157 L CB -0.960 41.095 42.059 -0.007 0.000 0.893 157 L HN 0.123 nan 8.230 nan 0.000 0.432 158 D N -0.043 120.353 120.400 -0.007 0.000 2.097 158 D HA -0.173 3.856 4.640 -1.018 0.000 0.195 158 D C 2.103 178.457 176.300 0.091 0.000 0.989 158 D CA 1.027 55.057 54.000 0.051 0.000 0.827 158 D CB -0.181 40.651 40.800 0.054 0.000 0.966 158 D HN 0.091 nan 8.370 nan 0.000 0.456 159 L N -0.219 121.030 121.223 0.044 0.000 2.012 159 L HA -0.120 3.609 4.340 -1.018 0.000 0.210 159 L C 1.636 178.383 176.870 -0.205 0.000 1.073 159 L CA 1.524 56.358 54.840 -0.011 0.000 0.748 159 L CB -0.577 41.520 42.059 0.064 0.000 0.891 159 L HN -0.070 nan 8.230 nan 0.000 0.431 160 F N -0.364 119.365 119.950 -0.368 0.000 2.773 160 F HA 0.109 4.029 4.527 -1.012 0.000 0.304 160 F C 0.870 176.518 175.800 -0.254 0.000 1.129 160 F CA 0.239 57.992 58.000 -0.411 0.000 1.378 160 F CB -0.892 37.785 39.000 -0.539 0.000 1.095 160 F HN 0.302 nan 8.300 nan 0.000 0.565 161 H N -1.177 117.867 119.070 -0.044 0.000 2.791 161 H HA -0.175 4.362 4.556 -0.031 0.000 0.302 161 H C 0.767 176.082 175.328 -0.021 0.000 1.198 161 H CA -0.510 55.516 56.048 -0.036 0.000 1.145 161 H CB -1.291 28.448 29.762 -0.038 0.000 1.385 161 H HN 0.053 nan 8.280 nan 0.000 0.409 162 L N 0.000 121.260 121.223 0.062 0.000 2.949 162 L HA 0.000 3.729 4.340 -1.018 0.000 0.249 162 L CA 0.000 54.860 54.840 0.034 0.000 0.813 162 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502