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 1al0_1_2 DATA FIRST_RESID 6 DATA SEQUENCE EQSVRFQTAL ASIKLIQASA VLDLTEDDFD FLTSNKVWIA TDRSRARRCV DATA SEQUENCE EACVYGTLDF VGYPRFPAPV EFIAAVIAYY VHPVNIQTAC LIMEGAEFTE DATA SEQUENCE NIINGVERPV KAAELFAFTL RVRAGNTDVL TDA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.584 176.600 -0.027 0.000 1.382 6 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 6 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 7 Q N 1.312 121.094 119.800 -0.030 0.000 2.389 7 Q HA -0.181 4.159 4.340 0.000 0.000 0.213 7 Q C 1.256 177.225 176.000 -0.051 0.000 0.989 7 Q CA 1.888 57.665 55.803 -0.043 0.000 0.891 7 Q CB -0.055 28.658 28.738 -0.041 0.000 0.923 7 Q HN 0.538 nan 8.270 nan 0.000 0.455 8 S N -1.142 114.553 115.700 -0.009 0.000 2.711 8 S HA -0.050 4.420 4.470 0.000 0.000 0.237 8 S C 1.511 176.094 174.600 -0.029 0.000 0.971 8 S CA 0.633 58.862 58.200 0.048 0.000 0.964 8 S CB -0.284 62.959 63.200 0.071 0.000 0.775 8 S HN 0.252 nan 8.310 nan 0.000 0.540 9 V N 1.432 121.303 119.914 -0.073 0.000 2.636 9 V HA -0.218 3.902 4.120 0.000 0.000 0.258 9 V C 2.665 178.674 176.094 -0.141 0.000 1.092 9 V CA 2.184 64.434 62.300 -0.083 0.000 1.110 9 V CB -1.033 30.741 31.823 -0.082 0.000 0.685 9 V HN 0.599 nan 8.190 nan 0.000 0.481 10 R N -1.370 118.965 120.500 -0.276 0.000 2.275 10 R HA 0.038 4.378 4.340 0.000 0.000 0.199 10 R C 1.390 177.313 176.300 -0.627 0.000 0.989 10 R CA 0.799 56.596 56.100 -0.505 0.000 1.016 10 R CB 0.132 29.947 30.300 -0.808 0.000 0.918 10 R HN 0.511 nan 8.270 nan 0.000 0.473 11 F N -0.844 119.025 119.950 -0.136 0.000 2.767 11 F HA 0.250 4.777 4.527 0.000 0.000 0.323 11 F C 1.639 177.334 175.800 -0.175 0.000 1.091 11 F CA -0.434 57.461 58.000 -0.176 0.000 1.192 11 F CB 0.307 39.197 39.000 -0.185 0.000 1.056 11 F HN -0.125 nan 8.300 nan 0.000 0.571 12 Q N 0.288 120.104 119.800 0.025 0.000 2.173 12 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 12 Q C 2.031 178.015 176.000 -0.028 0.000 0.989 12 Q CA 2.477 58.277 55.803 -0.005 0.000 0.872 12 Q CB -0.513 28.222 28.738 -0.004 0.000 0.909 12 Q HN 0.465 nan 8.270 nan 0.000 0.420 13 T N -0.944 113.590 114.554 -0.034 0.000 2.857 13 T HA 0.011 4.361 4.350 0.000 0.000 0.266 13 T C 1.980 176.594 174.700 -0.143 0.000 1.048 13 T CA 0.874 62.963 62.100 -0.017 0.000 1.139 13 T CB -0.257 68.657 68.868 0.077 0.000 0.874 13 T HN 0.314 nan 8.240 nan 0.000 0.455 14 A N 1.870 124.447 122.820 -0.405 0.000 1.898 14 A HA 0.137 4.457 4.320 0.000 0.000 0.216 14 A C 2.386 179.836 177.584 -0.223 0.000 1.181 14 A CA 1.135 52.769 52.037 -0.672 0.000 0.620 14 A CB -0.891 17.611 19.000 -0.830 0.000 0.819 14 A HN 0.502 nan 8.150 nan 0.000 0.442 15 L N -0.754 120.381 121.223 -0.147 0.000 2.056 15 L HA -0.162 4.178 4.340 0.000 0.000 0.207 15 L C 3.105 179.945 176.870 -0.051 0.000 1.078 15 L CA 0.969 55.751 54.840 -0.095 0.000 0.749 15 L CB -0.750 41.241 42.059 -0.114 0.000 0.901 15 L HN 0.421 nan 8.230 nan 0.000 0.433 16 A N 0.780 123.576 122.820 -0.041 0.000 1.873 16 A HA -0.298 4.022 4.320 0.000 0.000 0.218 16 A C 2.588 180.153 177.584 -0.031 0.000 1.193 16 A CA 2.622 54.651 52.037 -0.013 0.000 0.629 16 A CB -0.988 18.024 19.000 0.021 0.000 0.826 16 A HN 0.540 nan 8.150 nan 0.000 0.447 17 S N -0.007 115.683 115.700 -0.016 0.000 2.370 17 S HA -0.175 4.295 4.470 0.000 0.000 0.226 17 S C 1.919 176.414 174.600 -0.174 0.000 1.033 17 S CA 1.534 59.678 58.200 -0.094 0.000 1.011 17 S CB -0.843 62.413 63.200 0.093 0.000 0.852 17 S HN 0.463 nan 8.310 nan 0.000 0.457 18 I N 1.934 122.498 120.570 -0.010 0.000 2.118 18 I HA -0.252 3.918 4.170 0.000 0.000 0.241 18 I C 2.818 178.946 176.117 0.019 0.000 1.070 18 I CA 1.792 63.140 61.300 0.081 0.000 1.327 18 I CB -0.358 37.790 38.000 0.246 0.000 1.034 18 I HN 0.326 nan 8.210 nan 0.000 0.405 19 K N 0.584 120.990 120.400 0.009 0.000 2.000 19 K HA -0.247 4.073 4.320 0.000 0.000 0.218 19 K C 2.041 178.596 176.600 -0.074 0.000 1.053 19 K CA 1.785 58.071 56.287 -0.002 0.000 0.946 19 K CB -0.587 31.907 32.500 -0.010 0.000 0.723 19 K HN 0.196 nan 8.250 nan 0.000 0.446 20 L N 0.909 122.032 121.223 -0.167 0.000 1.978 20 L HA -0.297 4.043 4.340 0.000 0.000 0.218 20 L C 2.446 179.123 176.870 -0.321 0.000 1.075 20 L CA 1.546 56.227 54.840 -0.265 0.000 0.767 20 L CB -0.607 41.143 42.059 -0.515 0.000 0.890 20 L HN 0.245 nan 8.230 nan 0.000 0.434 21 I N -0.980 119.294 120.570 -0.493 0.000 2.053 21 I HA -0.415 3.755 4.170 0.000 0.000 0.236 21 I C 2.711 178.782 176.117 -0.077 0.000 1.038 21 I CA 1.605 62.747 61.300 -0.263 0.000 1.304 21 I CB -0.500 37.409 38.000 -0.152 0.000 1.023 21 I HN 0.342 nan 8.210 nan 0.000 0.395 22 Q N 0.315 120.095 119.800 -0.034 0.000 1.978 22 Q HA -0.333 4.007 4.340 0.000 0.000 0.211 22 Q C 2.349 178.334 176.000 -0.026 0.000 1.013 22 Q CA 2.577 58.370 55.803 -0.017 0.000 0.869 22 Q CB -0.431 28.293 28.738 -0.025 0.000 0.953 22 Q HN 0.639 nan 8.270 nan 0.000 0.415 23 A N 0.638 123.446 122.820 -0.021 0.000 1.842 23 A HA -0.278 4.042 4.320 0.000 0.000 0.217 23 A C 2.247 179.834 177.584 0.005 0.000 1.206 23 A CA 2.682 54.715 52.037 -0.007 0.000 0.630 23 A CB -1.235 17.766 19.000 0.002 0.000 0.839 23 A HN 0.572 nan 8.150 nan 0.000 0.447 24 S N -0.636 115.076 115.700 0.020 0.000 2.368 24 S HA 0.341 4.811 4.470 0.000 0.000 0.225 24 S C 0.970 175.607 174.600 0.060 0.000 1.030 24 S CA 1.283 59.518 58.200 0.059 0.000 0.999 24 S CB -0.508 62.769 63.200 0.128 0.000 0.844 24 S HN 1.431 nan 8.310 nan 0.000 0.459 25 A N 0.080 122.932 122.820 0.053 0.000 2.548 25 A HA 0.823 5.143 4.320 0.000 0.000 0.282 25 A C -1.059 176.535 177.584 0.017 0.000 1.288 25 A CA -0.599 51.471 52.037 0.054 0.000 0.748 25 A CB 1.119 20.189 19.000 0.116 0.000 1.339 25 A HN 0.509 nan 8.150 nan 0.000 0.475 26 V N 0.111 120.034 119.914 0.015 0.000 2.962 26 V HA 0.578 4.698 4.120 0.000 0.000 0.313 26 V C -0.607 175.495 176.094 0.013 0.000 1.099 26 V CA -0.547 61.743 62.300 -0.016 0.000 0.971 26 V CB 1.598 33.388 31.823 -0.055 0.000 1.028 26 V HN 0.949 nan 8.190 nan 0.000 0.430 27 L N -0.519 120.708 121.223 0.007 0.000 2.344 27 L HA 0.744 5.084 4.340 0.000 0.000 0.272 27 L C -0.019 176.862 176.870 0.019 0.000 1.035 27 L CA -0.622 54.234 54.840 0.026 0.000 0.807 27 L CB 0.865 42.940 42.059 0.027 0.000 1.237 27 L HN 0.578 nan 8.230 nan 0.000 0.442 28 D N 2.525 122.941 120.400 0.027 0.000 2.422 28 D HA 0.317 4.957 4.640 0.000 0.000 0.263 28 D C -0.889 175.428 176.300 0.029 0.000 1.334 28 D CA 0.659 54.672 54.000 0.022 0.000 1.105 28 D CB -0.272 40.540 40.800 0.019 0.000 1.107 28 D HN 0.481 nan 8.370 nan 0.000 0.522 29 L N 2.091 123.334 121.223 0.032 0.000 2.472 29 L HA 0.342 4.682 4.340 0.000 0.000 0.260 29 L C 0.677 177.576 176.870 0.048 0.000 0.963 29 L CA -1.014 53.860 54.840 0.057 0.000 0.829 29 L CB 2.182 44.317 42.059 0.127 0.000 1.348 29 L HN 0.221 nan 8.230 nan 0.000 0.408 30 T N -2.471 112.107 114.554 0.040 0.000 2.726 30 T HA 0.174 4.524 4.350 0.000 0.000 0.294 30 T C 0.846 175.589 174.700 0.072 0.000 1.013 30 T CA -0.332 61.787 62.100 0.033 0.000 0.996 30 T CB 1.028 69.901 68.868 0.009 0.000 1.016 30 T HN 0.687 nan 8.240 nan 0.000 0.529 31 E N 0.714 120.947 120.200 0.056 0.000 2.047 31 E HA -0.136 4.214 4.350 0.000 0.000 0.191 31 E C 1.876 178.556 176.600 0.133 0.000 0.987 31 E CA 1.380 57.831 56.400 0.086 0.000 0.799 31 E CB -0.099 29.630 29.700 0.049 0.000 0.752 31 E HN 0.853 nan 8.360 nan 0.000 0.449 32 D N 0.548 121.002 120.400 0.088 0.000 2.317 32 D HA -0.134 4.506 4.640 0.000 0.000 0.211 32 D C 0.964 177.335 176.300 0.118 0.000 0.966 32 D CA 0.638 54.695 54.000 0.096 0.000 0.876 32 D CB -0.151 40.681 40.800 0.054 0.000 0.927 32 D HN 0.018 nan 8.370 nan 0.000 0.519 33 D N 0.199 120.657 120.400 0.097 0.000 2.103 33 D HA -0.084 4.556 4.640 0.000 0.000 0.199 33 D C 1.487 177.917 176.300 0.217 0.000 0.978 33 D CA 0.554 54.605 54.000 0.084 0.000 0.829 33 D CB -0.619 40.195 40.800 0.024 0.000 0.981 33 D HN 0.208 nan 8.370 nan 0.000 0.464 34 F N 1.152 121.151 119.950 0.082 0.000 2.307 34 F HA -0.166 4.361 4.527 0.000 0.000 0.301 34 F C 1.663 177.543 175.800 0.134 0.000 1.076 34 F CA 1.084 59.150 58.000 0.110 0.000 1.383 34 F CB 0.096 39.148 39.000 0.086 0.000 1.055 34 F HN -0.181 nan 8.300 nan 0.000 0.526 35 D N -0.011 120.494 120.400 0.174 0.000 2.084 35 D HA -0.206 4.434 4.640 0.000 0.000 0.196 35 D C 2.089 178.408 176.300 0.031 0.000 0.985 35 D CA 1.365 55.402 54.000 0.062 0.000 0.826 35 D CB -0.655 40.214 40.800 0.115 0.000 0.978 35 D HN 0.301 nan 8.370 nan 0.000 0.456 36 F N 1.284 121.196 119.950 -0.065 0.000 2.045 36 F HA -0.270 4.257 4.527 0.000 0.000 0.297 36 F C 2.294 178.056 175.800 -0.064 0.000 1.114 36 F CA 1.523 59.454 58.000 -0.115 0.000 1.207 36 F CB -0.537 38.356 39.000 -0.178 0.000 0.964 36 F HN -0.016 nan 8.300 nan 0.000 0.486 37 L N -0.425 120.881 121.223 0.137 0.000 1.970 37 L HA -0.242 4.099 4.340 0.000 0.000 0.212 37 L C 2.421 179.345 176.870 0.090 0.000 1.071 37 L CA 2.249 57.183 54.840 0.157 0.000 0.751 37 L CB -0.862 41.262 42.059 0.109 0.000 0.889 37 L HN 0.424 nan 8.230 nan 0.000 0.432 38 T N -3.795 110.649 114.554 -0.183 0.000 3.148 38 T HA 0.041 4.391 4.350 0.000 0.000 0.253 38 T C 0.737 175.381 174.700 -0.093 0.000 1.134 38 T CA 0.229 62.206 62.100 -0.205 0.000 1.051 38 T CB -0.289 68.243 68.868 -0.560 0.000 0.959 38 T HN 0.382 nan 8.240 nan 0.000 0.525 39 S N 0.336 115.992 115.700 -0.074 0.000 2.718 39 S HA 0.425 4.895 4.470 0.000 0.000 0.300 39 S C 0.918 175.332 174.600 -0.310 0.000 1.117 39 S CA -0.758 57.359 58.200 -0.139 0.000 1.002 39 S CB 1.349 64.484 63.200 -0.108 0.000 1.092 39 S HN 0.047 nan 8.310 nan 0.000 0.542 40 N N 0.894 119.290 118.700 -0.506 0.000 2.348 40 N HA -0.088 4.652 4.740 0.000 0.000 0.185 40 N C -0.193 175.121 175.510 -0.328 0.000 1.019 40 N CA 0.760 53.366 53.050 -0.741 0.000 0.880 40 N CB -0.834 37.389 38.487 -0.441 0.000 0.965 40 N HN 0.649 nan 8.380 nan 0.000 0.437 41 K N 0.063 120.364 120.400 -0.166 0.000 2.550 41 K HA -0.002 4.318 4.320 0.000 0.000 0.280 41 K C -0.202 176.408 176.600 0.018 0.000 0.987 41 K CA -0.014 56.237 56.287 -0.060 0.000 1.048 41 K CB 0.662 33.128 32.500 -0.056 0.000 0.879 41 K HN -0.133 nan 8.250 nan 0.000 0.491 42 V N 2.548 122.485 119.914 0.040 0.000 2.649 42 V HA 0.071 4.191 4.120 0.000 0.000 0.292 42 V C -0.198 176.034 176.094 0.230 0.000 1.055 42 V CA -0.625 61.724 62.300 0.081 0.000 1.023 42 V CB 0.232 32.081 31.823 0.044 0.000 0.992 42 V HN 0.600 nan 8.190 nan 0.000 0.480 43 W N 4.375 125.609 121.300 -0.109 0.000 2.342 43 W HA 0.514 5.174 4.660 0.000 0.000 0.310 43 W C 0.297 176.795 176.519 -0.035 0.000 1.128 43 W CA -1.237 56.044 57.345 -0.106 0.000 1.322 43 W CB 0.310 29.706 29.460 -0.107 0.000 1.251 43 W HN 0.458 nan 8.180 nan 0.000 0.439 44 I N 2.788 123.476 120.570 0.197 0.000 3.156 44 I HA 0.238 4.408 4.170 0.000 0.000 0.306 44 I C 1.506 177.704 176.117 0.135 0.000 1.048 44 I CA 0.123 61.499 61.300 0.128 0.000 1.207 44 I CB 1.489 39.541 38.000 0.088 0.000 1.456 44 I HN 0.530 nan 8.210 nan 0.000 0.616 45 A N 2.114 124.991 122.820 0.095 0.000 1.917 45 A HA -0.248 4.072 4.320 0.000 0.000 0.219 45 A C 2.022 179.656 177.584 0.083 0.000 1.182 45 A CA 2.731 54.819 52.037 0.085 0.000 0.633 45 A CB -1.604 17.430 19.000 0.057 0.000 0.819 45 A HN 0.913 nan 8.150 nan 0.000 0.448 46 T N -2.191 112.405 114.554 0.070 0.000 2.977 46 T HA -0.093 4.257 4.350 0.000 0.000 0.271 46 T C 0.469 175.206 174.700 0.063 0.000 1.105 46 T CA 1.228 63.361 62.100 0.055 0.000 1.116 46 T CB -0.433 68.460 68.868 0.041 0.000 0.878 46 T HN 0.382 nan 8.240 nan 0.000 0.509 47 D N 1.074 121.537 120.400 0.104 0.000 2.663 47 D HA 0.178 4.818 4.640 0.000 0.000 0.243 47 D C 1.582 177.955 176.300 0.122 0.000 1.218 47 D CA 0.002 54.084 54.000 0.136 0.000 0.846 47 D CB -0.001 40.922 40.800 0.206 0.000 1.014 47 D HN 0.452 nan 8.370 nan 0.000 0.476 48 R N 0.177 120.732 120.500 0.091 0.000 2.048 48 R HA -0.069 4.271 4.340 0.000 0.000 0.221 48 R C 2.322 178.661 176.300 0.065 0.000 1.174 48 R CA 1.016 57.179 56.100 0.104 0.000 0.971 48 R CB -0.031 30.323 30.300 0.090 0.000 0.863 48 R HN 0.178 nan 8.270 nan 0.000 0.439 49 S N 0.992 116.709 115.700 0.028 0.000 2.380 49 S HA -0.208 4.262 4.470 0.000 0.000 0.229 49 S C 2.008 176.585 174.600 -0.038 0.000 1.043 49 S CA 1.073 59.277 58.200 0.006 0.000 1.038 49 S CB -0.412 62.779 63.200 -0.014 0.000 0.872 49 S HN 0.247 nan 8.310 nan 0.000 0.456 50 R N 1.269 121.700 120.500 -0.115 0.000 2.115 50 R HA 0.114 4.454 4.340 0.000 0.000 0.230 50 R C 2.582 178.765 176.300 -0.194 0.000 1.111 50 R CA 1.125 57.047 56.100 -0.298 0.000 0.976 50 R CB -0.776 29.142 30.300 -0.636 0.000 0.870 50 R HN 0.587 nan 8.270 nan 0.000 0.445 51 A N 0.738 123.547 122.820 -0.019 0.000 1.854 51 A HA -0.140 4.180 4.320 0.000 0.000 0.214 51 A C 2.207 179.871 177.584 0.134 0.000 1.192 51 A CA 0.989 53.054 52.037 0.047 0.000 0.611 51 A CB -0.450 18.656 19.000 0.177 0.000 0.832 51 A HN 0.209 nan 8.150 nan 0.000 0.442 52 R N -0.650 119.926 120.500 0.127 0.000 2.088 52 R HA -0.180 4.160 4.340 0.000 0.000 0.232 52 R C 2.498 178.871 176.300 0.123 0.000 1.136 52 R CA 1.776 57.966 56.100 0.150 0.000 0.926 52 R CB -0.395 29.989 30.300 0.140 0.000 0.837 52 R HN 0.551 nan 8.270 nan 0.000 0.429 53 R N -0.065 120.475 120.500 0.067 0.000 2.190 53 R HA -0.279 4.061 4.340 0.000 0.000 0.255 53 R C 2.207 178.533 176.300 0.043 0.000 1.143 53 R CA 2.461 58.584 56.100 0.039 0.000 0.965 53 R CB -0.596 29.682 30.300 -0.036 0.000 0.889 53 R HN 0.409 nan 8.270 nan 0.000 0.448 54 C N -0.982 118.337 119.300 0.032 0.000 2.587 54 C HA 0.001 4.461 4.460 0.000 0.000 0.282 54 C C 2.667 177.702 174.990 0.074 0.000 1.277 54 C CA 0.535 59.586 59.018 0.055 0.000 1.702 54 C CB -0.617 27.174 27.740 0.084 0.000 2.113 54 C HN 0.438 nan 8.230 nan 0.000 0.490 55 V N 1.075 121.067 119.914 0.131 0.000 2.453 55 V HA -0.255 3.865 4.120 0.000 0.000 0.252 55 V C 2.375 178.502 176.094 0.055 0.000 1.068 55 V CA 1.933 64.308 62.300 0.126 0.000 1.070 55 V CB -0.795 31.153 31.823 0.208 0.000 0.664 55 V HN 0.601 nan 8.190 nan 0.000 0.461 56 E N 0.037 120.273 120.200 0.060 0.000 2.023 56 E HA -0.253 4.097 4.350 0.000 0.000 0.196 56 E C 2.415 178.889 176.600 -0.209 0.000 1.003 56 E CA 1.390 57.708 56.400 -0.138 0.000 0.809 56 E CB -0.373 29.328 29.700 0.001 0.000 0.755 56 E HN 0.586 nan 8.360 nan 0.000 0.449 57 A N 1.146 123.973 122.820 0.010 0.000 1.881 57 A HA -0.313 4.007 4.320 0.000 0.000 0.219 57 A C 2.558 180.140 177.584 -0.003 0.000 1.215 57 A CA 2.065 54.142 52.037 0.068 0.000 0.648 57 A CB -1.299 17.732 19.000 0.051 0.000 0.832 57 A HN 0.458 nan 8.150 nan 0.000 0.455 58 C N -1.409 117.842 119.300 -0.082 0.000 2.413 58 C HA -0.062 4.398 4.460 0.000 0.000 0.276 58 C C 2.762 177.702 174.990 -0.084 0.000 1.248 58 C CA 1.028 59.949 59.018 -0.161 0.000 1.742 58 C CB -1.454 26.057 27.740 -0.383 0.000 2.017 58 C HN 0.489 nan 8.230 nan 0.000 0.481 59 V N -0.345 119.505 119.914 -0.107 0.000 2.295 59 V HA -0.235 3.885 4.120 0.000 0.000 0.246 59 V C 2.136 178.152 176.094 -0.130 0.000 1.049 59 V CA 2.055 64.304 62.300 -0.086 0.000 1.024 59 V CB -0.963 30.785 31.823 -0.124 0.000 0.648 59 V HN 0.464 nan 8.190 nan 0.000 0.447 60 Y N 1.649 121.895 120.300 -0.090 0.000 2.207 60 Y HA -0.096 4.454 4.550 0.000 0.000 0.287 60 Y C 2.559 178.432 175.900 -0.044 0.000 1.156 60 Y CA 1.174 59.210 58.100 -0.106 0.000 1.182 60 Y CB -1.394 36.988 38.460 -0.129 0.000 0.979 60 Y HN 0.246 nan 8.280 nan 0.000 0.521 61 G N -0.464 108.413 108.800 0.128 0.000 2.433 61 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 61 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 61 G C 1.756 176.730 174.900 0.122 0.000 1.186 61 G CA 1.993 47.158 45.100 0.109 0.000 0.779 61 G HN 0.448 nan 8.290 nan 0.000 0.543 62 T N 0.313 114.937 114.554 0.117 0.000 2.803 62 T HA -0.035 4.315 4.350 0.000 0.000 0.269 62 T C 2.396 177.176 174.700 0.132 0.000 1.052 62 T CA 1.201 63.411 62.100 0.183 0.000 1.136 62 T CB -0.279 68.786 68.868 0.328 0.000 0.864 62 T HN 0.193 nan 8.240 nan 0.000 0.467 63 L N 0.781 121.985 121.223 -0.031 0.000 2.005 63 L HA -0.049 4.291 4.340 0.000 0.000 0.207 63 L C 2.812 179.659 176.870 -0.040 0.000 1.072 63 L CA 1.548 56.250 54.840 -0.231 0.000 0.744 63 L CB -0.668 41.265 42.059 -0.209 0.000 0.895 63 L HN 0.157 nan 8.230 nan 0.000 0.433 64 D N 0.103 120.540 120.400 0.061 0.000 2.103 64 D HA -0.262 4.378 4.640 0.000 0.000 0.190 64 D C 1.903 178.265 176.300 0.102 0.000 0.997 64 D CA 1.396 55.444 54.000 0.079 0.000 0.833 64 D CB -0.437 40.413 40.800 0.084 0.000 0.961 64 D HN 0.128 nan 8.370 nan 0.000 0.447 65 F N 1.275 121.231 119.950 0.010 0.000 2.063 65 F HA -0.324 4.203 4.527 0.000 0.000 0.298 65 F C 2.272 178.082 175.800 0.016 0.000 1.105 65 F CA 1.508 59.522 58.000 0.022 0.000 1.215 65 F CB -0.338 38.687 39.000 0.041 0.000 0.972 65 F HN -0.155 nan 8.300 nan 0.000 0.483 66 V N -0.812 119.252 119.914 0.249 0.000 2.244 66 V HA -0.003 4.117 4.120 0.000 0.000 0.244 66 V C 2.079 178.229 176.094 0.093 0.000 1.042 66 V CA 1.852 64.231 62.300 0.131 0.000 1.006 66 V CB -1.139 30.637 31.823 -0.079 0.000 0.641 66 V HN 0.654 nan 8.190 nan 0.000 0.446 67 G N -2.903 105.968 108.800 0.119 0.000 2.834 67 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 67 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 67 G C -0.248 174.825 174.900 0.288 0.000 0.974 67 G CA -0.551 44.652 45.100 0.170 0.000 0.826 67 G HN 0.231 nan 8.290 nan 0.000 0.584 68 Y N 1.422 121.707 120.300 -0.025 0.000 2.326 68 Y HA 0.515 5.065 4.550 0.000 0.000 0.333 68 Y C -1.270 174.608 175.900 -0.036 0.000 1.240 68 Y CA -2.649 55.419 58.100 -0.053 0.000 1.365 68 Y CB 0.043 38.408 38.460 -0.158 0.000 1.289 68 Y HN 0.059 nan 8.280 nan 0.000 0.548 69 P HA 0.385 nan 4.420 nan 0.000 0.279 69 P C 0.095 177.459 177.300 0.107 0.000 1.282 69 P CA -0.438 62.712 63.100 0.083 0.000 0.788 69 P CB 1.159 32.897 31.700 0.063 0.000 1.139 70 R N -1.265 119.311 120.500 0.126 0.000 2.237 70 R HA 0.108 4.448 4.340 0.000 0.000 0.195 70 R C 1.839 178.310 176.300 0.286 0.000 0.956 70 R CA 0.307 56.522 56.100 0.192 0.000 1.029 70 R CB -0.457 29.927 30.300 0.140 0.000 0.972 70 R HN 0.387 nan 8.270 nan 0.000 0.493 71 F N 3.840 123.858 119.950 0.112 0.000 2.037 71 F HA 0.075 4.602 4.527 0.000 0.000 0.291 71 F C -1.491 174.408 175.800 0.166 0.000 1.137 71 F CA -0.360 57.728 58.000 0.146 0.000 1.178 71 F CB -1.121 37.937 39.000 0.096 0.000 0.995 71 F HN -0.200 nan 8.300 nan 0.000 0.472 72 P HA 0.147 nan 4.420 nan 0.000 0.263 72 P C -1.240 175.974 177.300 -0.142 0.000 1.345 72 P CA 0.278 63.067 63.100 -0.518 0.000 1.119 72 P CB -0.125 31.389 31.700 -0.310 0.000 1.363 73 A N 5.981 128.787 122.820 -0.024 0.000 2.276 73 A HA 0.538 4.858 4.320 0.000 0.000 0.300 73 A C -2.335 175.345 177.584 0.160 0.000 1.235 73 A CA -1.925 50.208 52.037 0.161 0.000 0.867 73 A CB -0.146 19.133 19.000 0.465 0.000 1.137 73 A HN 0.256 nan 8.150 nan 0.000 0.527 74 P HA 0.086 nan 4.420 nan 0.000 0.267 74 P C 1.012 178.514 177.300 0.337 0.000 1.205 74 P CA -0.130 63.145 63.100 0.291 0.000 0.765 74 P CB 0.896 32.881 31.700 0.475 0.000 0.828 75 V N 3.352 123.433 119.914 0.279 0.000 2.594 75 V HA -0.221 3.899 4.120 0.000 0.000 0.253 75 V C 1.627 177.995 176.094 0.456 0.000 1.069 75 V CA 1.876 64.341 62.300 0.275 0.000 1.082 75 V CB -1.124 30.823 31.823 0.206 0.000 0.680 75 V HN 0.614 nan 8.190 nan 0.000 0.469 76 E N -0.842 119.652 120.200 0.490 0.000 2.371 76 E HA -0.029 4.321 4.350 0.000 0.000 0.194 76 E C 1.824 178.631 176.600 0.344 0.000 1.012 76 E CA 0.738 57.434 56.400 0.492 0.000 0.860 76 E CB -0.097 29.779 29.700 0.292 0.000 0.811 76 E HN 0.589 nan 8.360 nan 0.000 0.502 77 F N 0.387 120.491 119.950 0.256 0.000 2.317 77 F HA 0.092 4.619 4.527 0.000 0.000 0.293 77 F C 1.907 177.809 175.800 0.170 0.000 1.085 77 F CA 0.552 58.664 58.000 0.187 0.000 1.390 77 F CB 0.057 39.145 39.000 0.146 0.000 1.077 77 F HN -0.037 nan 8.300 nan 0.000 0.517 78 I N -0.396 120.388 120.570 0.356 0.000 2.454 78 I HA -0.265 3.905 4.170 0.000 0.000 0.254 78 I C 2.471 178.711 176.117 0.204 0.000 1.156 78 I CA 0.977 62.431 61.300 0.255 0.000 1.433 78 I CB -0.819 37.309 38.000 0.214 0.000 1.082 78 I HN 0.097 nan 8.210 nan 0.000 0.432 79 A N 1.206 124.157 122.820 0.220 0.000 1.840 79 A HA -0.057 4.263 4.320 0.000 0.000 0.214 79 A C 2.645 180.243 177.584 0.024 0.000 1.198 79 A CA 1.556 53.673 52.037 0.134 0.000 0.608 79 A CB -0.942 18.169 19.000 0.184 0.000 0.839 79 A HN 0.362 nan 8.150 nan 0.000 0.443 80 A N -0.434 122.377 122.820 -0.015 0.000 1.903 80 A HA -0.121 4.199 4.320 0.000 0.000 0.219 80 A C 2.265 179.935 177.584 0.143 0.000 1.191 80 A CA 2.266 54.281 52.037 -0.037 0.000 0.638 80 A CB -1.214 17.744 19.000 -0.070 0.000 0.823 80 A HN 0.462 nan 8.150 nan 0.000 0.451 81 V N 0.080 120.122 119.914 0.214 0.000 2.261 81 V HA -0.285 3.835 4.120 0.000 0.000 0.246 81 V C 2.430 178.701 176.094 0.293 0.000 1.047 81 V CA 2.126 64.610 62.300 0.306 0.000 1.015 81 V CB -0.705 31.221 31.823 0.172 0.000 0.642 81 V HN 0.589 nan 8.190 nan 0.000 0.446 82 I N 0.362 121.047 120.570 0.192 0.000 2.335 82 I HA -0.265 3.905 4.170 0.000 0.000 0.251 82 I C 2.575 178.767 176.117 0.125 0.000 1.129 82 I CA 1.401 62.795 61.300 0.158 0.000 1.402 82 I CB -0.499 37.573 38.000 0.120 0.000 1.069 82 I HN 0.316 nan 8.210 nan 0.000 0.424 83 A N -0.130 122.743 122.820 0.089 0.000 1.930 83 A HA -0.224 4.096 4.320 0.000 0.000 0.217 83 A C 2.243 179.874 177.584 0.079 0.000 1.175 83 A CA 1.443 53.485 52.037 0.010 0.000 0.627 83 A CB -0.585 18.345 19.000 -0.116 0.000 0.815 83 A HN 0.415 nan 8.150 nan 0.000 0.443 84 Y N -1.250 119.054 120.300 0.005 0.000 2.222 84 Y HA 0.037 4.587 4.550 0.000 0.000 0.290 84 Y C 2.235 178.081 175.900 -0.091 0.000 1.123 84 Y CA 0.577 58.631 58.100 -0.076 0.000 1.120 84 Y CB -1.002 37.377 38.460 -0.136 0.000 1.060 84 Y HN 0.365 nan 8.280 nan 0.000 0.508 85 Y N 0.027 120.401 120.300 0.124 0.000 2.163 85 Y HA -0.041 4.509 4.550 0.000 0.000 0.288 85 Y C 1.299 177.210 175.900 0.018 0.000 1.136 85 Y CA 0.629 58.721 58.100 -0.013 0.000 1.147 85 Y CB -1.207 37.261 38.460 0.013 0.000 0.987 85 Y HN -0.320 nan 8.280 nan 0.000 0.509 86 V N 1.866 121.920 119.914 0.234 0.000 2.529 86 V HA -0.089 4.032 4.120 0.000 0.000 0.292 86 V C 0.201 176.332 176.094 0.062 0.000 1.028 86 V CA -0.432 61.955 62.300 0.144 0.000 1.074 86 V CB -0.247 31.620 31.823 0.073 0.000 0.958 86 V HN 0.302 nan 8.190 nan 0.000 0.481 87 H N 8.853 127.898 119.070 -0.043 0.000 2.852 87 H HA 0.100 4.656 4.556 0.000 0.000 0.362 87 H C -1.354 173.912 175.328 -0.103 0.000 1.122 87 H CA -0.910 55.097 56.048 -0.068 0.000 1.419 87 H CB 1.012 30.733 29.762 -0.068 0.000 1.401 87 H HN 0.390 nan 8.280 nan 0.000 0.609 88 P HA -0.161 nan 4.420 nan 0.000 0.222 88 P C 1.364 178.505 177.300 -0.264 0.000 1.147 88 P CA 0.755 63.615 63.100 -0.399 0.000 0.790 88 P CB 0.216 31.668 31.700 -0.413 0.000 0.780 89 V N 0.368 120.194 119.914 -0.146 0.000 2.594 89 V HA -0.157 3.963 4.120 0.000 0.000 0.253 89 V C 1.035 177.046 176.094 -0.138 0.000 1.069 89 V CA 1.987 64.298 62.300 0.018 0.000 1.082 89 V CB -1.279 30.681 31.823 0.229 0.000 0.680 89 V HN 0.224 nan 8.190 nan 0.000 0.469 90 N N -1.306 117.236 118.700 -0.264 0.000 2.291 90 N HA 0.270 5.010 4.740 0.000 0.000 0.244 90 N C 1.145 176.395 175.510 -0.433 0.000 1.216 90 N CA -0.078 52.653 53.050 -0.531 0.000 0.879 90 N CB 0.463 38.196 38.487 -1.258 0.000 1.167 90 N HN 0.374 nan 8.380 nan 0.000 0.515 91 I N 0.224 120.669 120.570 -0.209 0.000 2.614 91 I HA -0.236 3.934 4.170 0.000 0.000 0.258 91 I C 1.707 177.835 176.117 0.018 0.000 1.189 91 I CA 1.349 62.607 61.300 -0.070 0.000 1.462 91 I CB 0.246 38.250 38.000 0.007 0.000 1.092 91 I HN 0.308 nan 8.210 nan 0.000 0.442 92 Q N -0.078 119.671 119.800 -0.086 0.000 1.961 92 Q HA -0.191 4.149 4.340 0.000 0.000 0.197 92 Q C 2.239 178.098 176.000 -0.235 0.000 0.977 92 Q CA 2.282 57.922 55.803 -0.272 0.000 0.830 92 Q CB -0.366 28.154 28.738 -0.365 0.000 0.896 92 Q HN 0.571 nan 8.270 nan 0.000 0.437 93 T N -0.401 114.012 114.554 -0.235 0.000 2.778 93 T HA -0.156 4.195 4.350 0.000 0.000 0.269 93 T C 1.848 176.475 174.700 -0.121 0.000 1.050 93 T CA 1.367 63.364 62.100 -0.171 0.000 1.137 93 T CB -0.225 68.550 68.868 -0.154 0.000 0.860 93 T HN 0.295 nan 8.240 nan 0.000 0.468 94 A N 0.189 122.873 122.820 -0.228 0.000 1.972 94 A HA 0.011 4.331 4.320 0.000 0.000 0.219 94 A C 2.877 180.483 177.584 0.036 0.000 1.169 94 A CA 1.435 53.423 52.037 -0.082 0.000 0.635 94 A CB -1.413 17.484 19.000 -0.172 0.000 0.810 94 A HN 0.723 nan 8.150 nan 0.000 0.446 95 C N -0.925 118.381 119.300 0.009 0.000 2.432 95 C HA -0.064 4.396 4.460 0.000 0.000 0.277 95 C C 2.561 177.561 174.990 0.015 0.000 1.249 95 C CA 0.908 59.952 59.018 0.043 0.000 1.725 95 C CB -1.320 26.466 27.740 0.077 0.000 2.028 95 C HN 0.634 nan 8.230 nan 0.000 0.477 96 L N 0.712 121.924 121.223 -0.018 0.000 2.013 96 L HA -0.193 4.147 4.340 0.000 0.000 0.212 96 L C 2.258 179.145 176.870 0.028 0.000 1.073 96 L CA 1.994 56.828 54.840 -0.010 0.000 0.753 96 L CB -0.670 41.376 42.059 -0.022 0.000 0.890 96 L HN 0.432 nan 8.230 nan 0.000 0.432 97 I N -0.986 119.628 120.570 0.074 0.000 2.700 97 I HA -0.292 3.878 4.170 0.000 0.000 0.261 97 I C 2.098 178.264 176.117 0.083 0.000 1.219 97 I CA 0.730 62.096 61.300 0.111 0.000 1.463 97 I CB -0.207 37.919 38.000 0.210 0.000 1.092 97 I HN 0.309 nan 8.210 nan 0.000 0.452 98 M N 0.017 119.651 119.600 0.056 0.000 2.509 98 M HA 0.105 4.585 4.480 0.000 0.000 0.250 98 M C 0.843 177.108 176.300 -0.057 0.000 1.132 98 M CA 0.161 55.464 55.300 0.005 0.000 1.080 98 M CB -0.936 31.675 32.600 0.018 0.000 1.408 98 M HN 0.165 nan 8.290 nan 0.000 0.484 99 E N 1.264 121.444 120.200 -0.033 0.000 2.694 99 E HA 0.153 4.503 4.350 0.000 0.000 0.250 99 E C 0.844 177.407 176.600 -0.061 0.000 0.963 99 E CA 0.822 57.193 56.400 -0.049 0.000 0.949 99 E CB 0.088 29.770 29.700 -0.030 0.000 0.911 99 E HN 0.610 nan 8.360 nan 0.000 0.500 100 G N 2.942 111.692 108.800 -0.084 0.000 2.246 100 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 100 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 100 G C 0.236 175.070 174.900 -0.108 0.000 1.055 100 G CA 0.022 45.076 45.100 -0.076 0.000 0.851 100 G HN 0.843 nan 8.290 nan 0.000 0.500 101 A N -0.614 122.070 122.820 -0.227 0.000 2.511 101 A HA 0.569 4.889 4.320 0.000 0.000 0.242 101 A C 1.103 178.520 177.584 -0.278 0.000 1.069 101 A CA 0.813 52.634 52.037 -0.360 0.000 0.763 101 A CB 0.251 18.726 19.000 -0.874 0.000 1.001 101 A HN 0.509 nan 8.150 nan 0.000 0.498 102 E N 0.948 121.133 120.200 -0.026 0.000 2.533 102 E HA -0.056 4.294 4.350 0.000 0.000 0.203 102 E C 0.413 177.241 176.600 0.380 0.000 1.101 102 E CA 1.388 57.885 56.400 0.162 0.000 0.894 102 E CB -0.403 29.415 29.700 0.197 0.000 0.843 102 E HN 0.796 nan 8.360 nan 0.000 0.552 103 F N -2.233 117.862 119.950 0.242 0.000 2.557 103 F HA 0.227 4.754 4.527 0.000 0.000 0.278 103 F C 1.154 177.020 175.800 0.110 0.000 1.051 103 F CA -0.486 57.699 58.000 0.307 0.000 1.357 103 F CB -0.926 38.244 39.000 0.283 0.000 1.104 103 F HN -0.230 nan 8.300 nan 0.000 0.654 104 T N 0.172 114.672 114.554 -0.091 0.000 2.868 104 T HA 0.476 4.826 4.350 0.000 0.000 0.292 104 T C -0.514 174.140 174.700 -0.078 0.000 1.028 104 T CA -0.492 61.565 62.100 -0.072 0.000 1.059 104 T CB 1.571 70.371 68.868 -0.112 0.000 0.991 104 T HN 0.371 nan 8.240 nan 0.000 0.531 105 E N 1.264 121.414 120.200 -0.083 0.000 2.260 105 E HA 0.245 4.595 4.350 0.000 0.000 0.266 105 E C -1.146 175.428 176.600 -0.042 0.000 0.887 105 E CA -0.859 55.503 56.400 -0.064 0.000 0.777 105 E CB 1.420 31.062 29.700 -0.096 0.000 1.205 105 E HN 0.607 nan 8.360 nan 0.000 0.414 106 N N 3.796 122.475 118.700 -0.036 0.000 2.414 106 N HA 0.255 4.995 4.740 0.000 0.000 0.256 106 N C -1.163 174.340 175.510 -0.011 0.000 1.029 106 N CA -0.133 52.901 53.050 -0.026 0.000 0.948 106 N CB 0.461 38.918 38.487 -0.051 0.000 1.102 106 N HN 0.489 nan 8.380 nan 0.000 0.496 107 I N 4.744 125.316 120.570 0.002 0.000 2.339 107 I HA 0.348 4.518 4.170 0.000 0.000 0.290 107 I C -0.176 175.949 176.117 0.012 0.000 0.994 107 I CA -0.548 60.754 61.300 0.004 0.000 1.191 107 I CB 0.972 38.972 38.000 0.000 0.000 1.343 107 I HN 0.368 nan 8.210 nan 0.000 0.458 108 I N 7.154 127.730 120.570 0.010 0.000 2.466 108 I HA 0.250 4.420 4.170 0.000 0.000 0.279 108 I C -0.686 175.438 176.117 0.011 0.000 1.033 108 I CA -0.717 60.591 61.300 0.014 0.000 1.123 108 I CB 1.067 39.075 38.000 0.013 0.000 1.237 108 I HN 0.669 nan 8.210 nan 0.000 0.460 109 N N 4.997 123.704 118.700 0.010 0.000 2.608 109 N HA -0.202 4.538 4.740 0.000 0.000 0.273 109 N C 0.591 176.106 175.510 0.009 0.000 1.133 109 N CA 0.821 53.876 53.050 0.009 0.000 0.726 109 N CB -1.132 37.361 38.487 0.008 0.000 0.890 109 N HN 1.155 nan 8.380 nan 0.000 0.548 110 G N -0.040 108.765 108.800 0.009 0.000 2.720 110 G HA2 -0.314 3.646 3.960 0.000 0.000 0.293 110 G HA3 -0.314 3.646 3.960 0.000 0.000 0.293 110 G C 0.357 175.263 174.900 0.011 0.000 1.256 110 G CA 1.590 46.696 45.100 0.010 0.000 0.974 110 G HN 1.991 nan 8.290 nan 0.000 0.551 111 V N 0.491 120.412 119.914 0.011 0.000 5.811 111 V HA -0.049 4.071 4.120 0.000 0.000 0.196 111 V C 0.122 176.222 176.094 0.010 0.000 0.815 111 V CA 2.306 64.613 62.300 0.011 0.000 0.704 111 V CB -0.961 30.867 31.823 0.009 0.000 0.691 111 V HN 0.895 nan 8.190 nan 0.000 0.399 112 E N 6.265 126.474 120.200 0.015 0.000 1.993 112 E HA 0.407 4.757 4.350 0.000 0.000 0.271 112 E C 0.311 176.920 176.600 0.015 0.000 1.008 112 E CA -0.398 56.010 56.400 0.014 0.000 0.814 112 E CB 0.843 30.559 29.700 0.026 0.000 1.098 112 E HN 0.857 nan 8.360 nan 0.000 0.407 113 R N 3.984 124.486 120.500 0.004 0.000 2.407 113 R HA 0.374 4.714 4.340 0.000 0.000 0.303 113 R C -2.627 173.667 176.300 -0.010 0.000 0.981 113 R CA -2.056 54.044 56.100 0.000 0.000 0.905 113 R CB 0.859 31.156 30.300 -0.005 0.000 1.099 113 R HN 0.133 nan 8.270 nan 0.000 0.459 114 P HA -0.052 nan 4.420 nan 0.000 0.266 114 P C -0.770 176.504 177.300 -0.043 0.000 1.195 114 P CA -0.241 62.847 63.100 -0.020 0.000 0.768 114 P CB 0.650 32.344 31.700 -0.010 0.000 0.838 115 V N 4.709 124.581 119.914 -0.069 0.000 2.446 115 V HA -0.007 4.113 4.120 0.000 0.000 0.276 115 V C 0.859 176.905 176.094 -0.080 0.000 1.030 115 V CA 0.336 62.582 62.300 -0.089 0.000 1.033 115 V CB -0.492 31.260 31.823 -0.117 0.000 0.993 115 V HN 0.463 nan 8.190 nan 0.000 0.477 116 K N 3.744 124.101 120.400 -0.072 0.000 2.298 116 K HA 0.495 4.815 4.320 0.000 0.000 0.280 116 K C 0.490 177.056 176.600 -0.056 0.000 1.032 116 K CA -0.191 56.063 56.287 -0.055 0.000 0.958 116 K CB 0.912 33.387 32.500 -0.042 0.000 0.978 116 K HN 0.788 nan 8.250 nan 0.000 0.472 117 A N 2.584 125.380 122.820 -0.040 0.000 2.981 117 A HA 0.379 4.699 4.320 0.000 0.000 0.280 117 A C 0.644 178.222 177.584 -0.011 0.000 1.743 117 A CA 0.472 52.492 52.037 -0.027 0.000 1.430 117 A CB -0.769 18.214 19.000 -0.030 0.000 1.085 117 A HN 0.820 nan 8.150 nan 0.000 0.597 118 A N 0.963 123.790 122.820 0.011 0.000 2.461 118 A HA 0.181 4.501 4.320 0.000 0.000 0.149 118 A C 1.060 178.685 177.584 0.067 0.000 1.814 118 A CA 0.518 52.592 52.037 0.062 0.000 1.337 118 A CB -0.079 18.938 19.000 0.029 0.000 1.556 118 A HN 0.505 nan 8.150 nan 0.000 0.392 119 E N 0.497 120.675 120.200 -0.037 0.000 2.276 119 E HA 0.245 4.596 4.350 0.000 0.000 0.193 119 E C 1.580 178.032 176.600 -0.247 0.000 0.983 119 E CA 0.351 56.652 56.400 -0.166 0.000 0.861 119 E CB 0.058 29.582 29.700 -0.294 0.000 0.817 119 E HN 0.525 nan 8.360 nan 0.000 0.485 120 L N 0.302 121.460 121.223 -0.109 0.000 2.027 120 L HA -0.095 4.245 4.340 0.000 0.000 0.206 120 L C 2.342 179.288 176.870 0.127 0.000 1.074 120 L CA 1.085 55.908 54.840 -0.027 0.000 0.745 120 L CB -0.279 41.789 42.059 0.015 0.000 0.898 120 L HN 0.157 nan 8.230 nan 0.000 0.433 121 F N 0.845 120.787 119.950 -0.013 0.000 2.216 121 F HA -0.174 4.353 4.527 0.000 0.000 0.300 121 F C 2.351 178.184 175.800 0.053 0.000 1.085 121 F CA 1.101 59.105 58.000 0.008 0.000 1.326 121 F CB -0.224 38.768 39.000 -0.014 0.000 1.027 121 F HN -0.003 nan 8.300 nan 0.000 0.497 122 A N -0.658 122.229 122.820 0.112 0.000 1.968 122 A HA -0.083 4.237 4.320 0.000 0.000 0.217 122 A C 1.985 179.708 177.584 0.232 0.000 1.169 122 A CA 1.106 53.196 52.037 0.090 0.000 0.638 122 A CB -1.098 18.006 19.000 0.174 0.000 0.812 122 A HN 0.350 nan 8.150 nan 0.000 0.446 123 F N 1.127 121.077 119.950 0.001 0.000 2.128 123 F HA -0.091 4.436 4.527 0.000 0.000 0.295 123 F C 2.993 178.728 175.800 -0.109 0.000 1.100 123 F CA 1.538 59.576 58.000 0.063 0.000 1.260 123 F CB -1.293 37.800 39.000 0.154 0.000 1.009 123 F HN 0.386 nan 8.300 nan 0.000 0.476 124 T N -1.295 113.290 114.554 0.051 0.000 2.746 124 T HA -0.189 4.161 4.350 0.000 0.000 0.267 124 T C 1.880 176.429 174.700 -0.253 0.000 1.039 124 T CA 0.925 62.947 62.100 -0.130 0.000 1.142 124 T CB -0.914 67.919 68.868 -0.057 0.000 0.866 124 T HN 0.075 nan 8.240 nan 0.000 0.444 125 L N 0.773 121.785 121.223 -0.352 0.000 2.700 125 L HA 0.338 4.678 4.340 0.000 0.000 0.240 125 L C 2.297 179.021 176.870 -0.242 0.000 1.162 125 L CA 0.952 55.551 54.840 -0.401 0.000 0.874 125 L CB -0.803 40.878 42.059 -0.631 0.000 1.001 125 L HN 0.255 nan 8.230 nan 0.000 0.447 126 R N -3.115 117.263 120.500 -0.202 0.000 2.310 126 R HA 0.127 4.467 4.340 0.000 0.000 0.199 126 R C 1.890 178.049 176.300 -0.234 0.000 0.891 126 R CA 0.377 56.394 56.100 -0.138 0.000 1.060 126 R CB 0.269 30.560 30.300 -0.016 0.000 1.188 126 R HN 0.134 nan 8.270 nan 0.000 0.607 127 V N 1.042 120.666 119.914 -0.484 0.000 2.307 127 V HA -0.163 3.957 4.120 0.000 0.000 0.245 127 V C 2.227 178.103 176.094 -0.364 0.000 1.045 127 V CA 1.991 63.886 62.300 -0.674 0.000 1.024 127 V CB -0.417 30.891 31.823 -0.858 0.000 0.651 127 V HN 0.271 nan 8.190 nan 0.000 0.449 128 R N 0.475 120.794 120.500 -0.300 0.000 2.241 128 R HA -0.106 4.234 4.340 0.000 0.000 0.224 128 R C 2.139 178.332 176.300 -0.179 0.000 1.101 128 R CA 1.168 57.133 56.100 -0.225 0.000 0.995 128 R CB -0.445 29.734 30.300 -0.200 0.000 0.870 128 R HN 0.496 nan 8.270 nan 0.000 0.463 129 A N -0.249 122.470 122.820 -0.168 0.000 1.948 129 A HA -0.101 4.219 4.320 0.000 0.000 0.220 129 A C 1.651 179.174 177.584 -0.102 0.000 1.177 129 A CA 1.726 53.692 52.037 -0.120 0.000 0.636 129 A CB -0.429 18.514 19.000 -0.095 0.000 0.815 129 A HN 0.502 nan 8.150 nan 0.000 0.449 130 G N -1.405 107.329 108.800 -0.110 0.000 5.302 130 G HA2 0.361 4.321 3.960 0.000 0.000 0.223 130 G HA3 0.361 4.321 3.960 0.000 0.000 0.223 130 G C -0.532 174.305 174.900 -0.106 0.000 0.832 130 G CA -0.396 44.648 45.100 -0.092 0.000 0.714 130 G HN 0.251 nan 8.290 nan 0.000 0.444 131 N N 0.485 119.099 118.700 -0.144 0.000 2.380 131 N HA 0.435 5.175 4.740 0.000 0.000 0.290 131 N C -0.300 175.094 175.510 -0.194 0.000 1.236 131 N CA -0.391 52.556 53.050 -0.172 0.000 0.780 131 N CB 1.844 40.200 38.487 -0.218 0.000 1.438 131 N HN 0.139 nan 8.380 nan 0.000 0.491 132 T N -1.701 112.729 114.554 -0.207 0.000 2.814 132 T HA 0.347 4.697 4.350 0.000 0.000 0.297 132 T C -0.476 174.018 174.700 -0.344 0.000 0.956 132 T CA -0.128 61.855 62.100 -0.194 0.000 1.123 132 T CB 0.250 69.043 68.868 -0.126 0.000 0.902 132 T HN 0.322 nan 8.240 nan 0.000 0.528 133 D N 2.105 122.388 120.400 -0.195 0.000 2.914 133 D HA 0.163 4.803 4.640 0.000 0.000 0.349 133 D C 0.568 176.981 176.300 0.188 0.000 1.540 133 D CA -0.369 53.563 54.000 -0.113 0.000 0.778 133 D CB 0.407 41.115 40.800 -0.153 0.000 1.213 133 D HN 0.471 nan 8.370 nan 0.000 0.451 134 V N 0.778 120.786 119.914 0.158 0.000 3.387 134 V HA 0.068 4.188 4.120 0.000 0.000 0.353 134 V C 0.556 176.706 176.094 0.094 0.000 1.193 134 V CA 0.247 62.605 62.300 0.097 0.000 1.379 134 V CB -0.580 31.273 31.823 0.050 0.000 1.157 134 V HN 0.295 nan 8.190 nan 0.000 0.431 135 L N 2.472 123.761 121.223 0.109 0.000 2.261 135 L HA 0.342 4.682 4.340 0.000 0.000 0.289 135 L C 1.135 177.961 176.870 -0.074 0.000 1.059 135 L CA 0.769 55.558 54.840 -0.085 0.000 0.816 135 L CB 1.169 42.896 42.059 -0.553 0.000 1.191 135 L HN 0.581 nan 8.230 nan 0.000 0.431 136 T N -0.731 113.823 114.554 -0.000 0.000 3.321 136 T HA 0.194 4.544 4.350 0.000 0.000 0.251 136 T C -0.264 174.555 174.700 0.198 0.000 0.999 136 T CA -0.268 61.856 62.100 0.040 0.000 1.186 136 T CB 0.426 69.323 68.868 0.048 0.000 1.163 136 T HN 0.353 nan 8.240 nan 0.000 0.399 137 D N 1.588 122.093 120.400 0.175 0.000 10.050 137 D HA 0.185 4.825 4.640 0.000 0.000 0.307 137 D C -0.312 176.101 176.300 0.188 0.000 2.837 137 D CA 0.695 54.809 54.000 0.190 0.000 2.563 137 D CB -0.578 40.325 40.800 0.172 0.000 1.087 137 D HN 0.866 nan 8.370 nan 0.000 0.825 138 A N 0.000 122.870 122.820 0.083 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 52.069 52.037 0.053 0.000 0.836 138 A CB 0.000 19.023 19.000 0.039 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486