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 1i3q_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 N N 0.458 119.174 118.700 0.026 0.000 3.039 3 N HA 0.636 5.376 4.740 -0.000 0.000 0.257 3 N C -1.615 173.924 175.510 0.049 0.000 1.497 3 N CA -0.397 52.679 53.050 0.043 0.000 0.861 3 N CB 2.097 40.621 38.487 0.061 0.000 1.479 3 N HN 0.210 nan 8.380 nan 0.000 0.547 4 T N 0.949 115.544 114.554 0.068 0.000 2.921 4 T HA 0.468 4.818 4.350 -0.000 0.000 0.297 4 T C 0.779 175.550 174.700 0.118 0.000 1.013 4 T CA -0.355 61.796 62.100 0.086 0.000 0.990 4 T CB 1.326 70.243 68.868 0.081 0.000 1.023 4 T HN 0.296 nan 8.240 nan 0.000 0.447 5 L N 1.617 122.937 121.223 0.161 0.000 2.781 5 L HA 0.569 4.909 4.340 -0.000 0.000 0.245 5 L C -0.389 176.681 176.870 0.333 0.000 1.118 5 L CA 0.084 55.053 54.840 0.215 0.000 0.918 5 L CB 0.556 42.743 42.059 0.214 0.000 1.246 5 L HN 0.508 nan 8.230 nan 0.000 0.526 6 F N -0.081 119.945 119.950 0.126 0.000 2.635 6 F HA 0.504 5.030 4.527 -0.000 0.000 0.314 6 F C -1.850 174.041 175.800 0.153 0.000 1.119 6 F CA -0.826 57.270 58.000 0.160 0.000 1.000 6 F CB 1.828 40.927 39.000 0.165 0.000 1.278 6 F HN -0.276 nan 8.300 nan 0.000 0.446 7 D N 3.601 123.716 120.400 -0.475 0.000 2.934 7 D HA 0.476 5.116 4.640 -0.000 0.000 0.230 7 D C -1.972 174.085 176.300 -0.406 0.000 1.204 7 D CA 0.073 53.940 54.000 -0.221 0.000 0.873 7 D CB 2.530 43.275 40.800 -0.092 0.000 1.645 7 D HN 0.694 nan 8.370 nan 0.000 0.502 8 D N 0.937 121.300 120.400 -0.061 0.000 2.983 8 D HA 0.279 4.919 4.640 -0.000 0.000 0.269 8 D C -1.409 174.990 176.300 0.165 0.000 1.121 8 D CA -0.428 53.547 54.000 -0.042 0.000 0.724 8 D CB 0.981 41.694 40.800 -0.146 0.000 1.381 8 D HN 0.220 nan 8.370 nan 0.000 0.442 9 I N 2.101 122.667 120.570 -0.007 0.000 2.412 9 I HA 0.523 4.693 4.170 -0.000 0.000 0.296 9 I C -0.573 175.515 176.117 -0.047 0.000 0.987 9 I CA -0.657 60.706 61.300 0.104 0.000 1.180 9 I CB 0.986 39.012 38.000 0.042 0.000 1.340 9 I HN 0.223 nan 8.210 nan 0.000 0.455 10 F N 2.790 122.788 119.950 0.081 0.000 2.561 10 F HA 0.422 4.949 4.527 -0.000 0.000 0.321 10 F C 0.101 175.930 175.800 0.049 0.000 1.065 10 F CA -0.830 57.212 58.000 0.071 0.000 0.934 10 F CB 1.614 40.662 39.000 0.080 0.000 1.215 10 F HN 0.299 nan 8.300 nan 0.000 0.471 11 Q N 1.918 121.841 119.800 0.206 0.000 2.462 11 Q HA 0.492 4.832 4.340 -0.000 0.000 0.247 11 Q C -1.476 174.598 176.000 0.122 0.000 1.044 11 Q CA -0.416 55.459 55.803 0.121 0.000 0.803 11 Q CB 1.044 29.820 28.738 0.063 0.000 1.190 11 Q HN 0.514 nan 8.270 nan 0.000 0.507 12 V N 3.460 123.435 119.914 0.102 0.000 2.493 12 V HA -0.007 4.113 4.120 -0.000 0.000 0.292 12 V C 1.165 177.283 176.094 0.041 0.000 1.016 12 V CA 1.092 63.431 62.300 0.065 0.000 1.097 12 V CB 0.588 32.429 31.823 0.030 0.000 0.947 12 V HN 0.983 nan 8.190 nan 0.000 0.479 13 S N 2.525 118.247 115.700 0.038 0.000 2.470 13 S HA 0.166 4.636 4.470 -0.000 0.000 0.222 13 S C 0.431 175.037 174.600 0.010 0.000 1.024 13 S CA 0.065 58.280 58.200 0.025 0.000 0.931 13 S CB 0.322 63.540 63.200 0.030 0.000 0.791 13 S HN 0.829 nan 8.310 nan 0.000 0.513 14 E N -0.289 119.913 120.200 0.004 0.000 2.390 14 E HA 0.602 4.952 4.350 -0.000 0.000 0.277 14 E C -2.172 174.415 176.600 -0.020 0.000 0.939 14 E CA -0.847 55.549 56.400 -0.007 0.000 0.769 14 E CB 2.417 32.114 29.700 -0.006 0.000 1.251 14 E HN 0.014 nan 8.360 nan 0.000 0.450 15 V N 3.102 123.001 119.914 -0.026 0.000 2.498 15 V HA 0.229 4.349 4.120 -0.000 0.000 0.283 15 V C -1.285 174.788 176.094 -0.036 0.000 1.015 15 V CA -0.737 61.540 62.300 -0.039 0.000 0.867 15 V CB 1.547 33.344 31.823 -0.043 0.000 1.025 15 V HN 0.698 nan 8.190 nan 0.000 0.441 16 D N 7.061 127.434 120.400 -0.045 0.000 2.233 16 D HA 0.576 5.216 4.640 -0.000 0.000 0.240 16 D C -2.455 173.815 176.300 -0.051 0.000 1.074 16 D CA -1.765 52.211 54.000 -0.041 0.000 0.838 16 D CB 2.596 43.371 40.800 -0.041 0.000 1.124 16 D HN 0.314 nan 8.370 nan 0.000 0.475 17 P HA 0.295 nan 4.420 nan 0.000 0.199 17 P C -0.109 177.237 177.300 0.078 0.000 1.878 17 P CA -0.609 62.503 63.100 0.020 0.000 1.202 17 P CB 0.792 32.508 31.700 0.027 0.000 1.719 18 G N 2.894 111.753 108.800 0.097 0.000 3.213 18 G HA2 0.081 4.041 3.960 -0.000 0.000 0.263 18 G HA3 0.081 4.041 3.960 -0.000 0.000 0.263 18 G C 0.692 175.799 174.900 0.344 0.000 0.829 18 G CA -0.295 44.910 45.100 0.176 0.000 1.983 18 G HN 0.291 nan 8.290 nan 0.000 0.616 19 R N -1.129 119.505 120.500 0.223 0.000 3.822 19 R HA -0.156 4.184 4.340 -0.000 0.000 0.366 19 R C -1.127 175.197 176.300 0.040 0.000 1.137 19 R CA 0.548 56.708 56.100 0.100 0.000 0.933 19 R CB -2.243 28.059 30.300 0.004 0.000 1.522 19 R HN 0.571 nan 8.270 nan 0.000 0.519 20 Y N 0.292 120.593 120.300 0.002 0.000 2.388 20 Y HA 0.365 4.915 4.550 -0.000 0.000 0.328 20 Y C 1.360 177.262 175.900 0.003 0.000 0.963 20 Y CA -1.220 56.883 58.100 0.004 0.000 1.240 20 Y CB 1.004 39.467 38.460 0.005 0.000 1.118 20 Y HN -0.142 nan 8.280 nan 0.000 0.484 21 N N 2.275 121.037 118.700 0.105 0.000 2.550 21 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 21 N C 0.653 176.207 175.510 0.073 0.000 1.110 21 N CA 0.898 53.989 53.050 0.068 0.000 0.912 21 N CB 0.314 38.820 38.487 0.032 0.000 0.968 21 N HN 0.652 nan 8.380 nan 0.000 0.448 22 K N -0.662 119.800 120.400 0.104 0.000 2.529 22 K HA 0.229 4.549 4.320 -0.000 0.000 0.215 22 K C -0.282 176.373 176.600 0.093 0.000 1.286 22 K CA 0.091 56.430 56.287 0.087 0.000 0.997 22 K CB 1.771 34.319 32.500 0.080 0.000 1.063 22 K HN -0.168 nan 8.250 nan 0.000 0.590 23 V N 1.191 121.180 119.914 0.124 0.000 2.769 23 V HA 0.392 4.512 4.120 -0.000 0.000 0.312 23 V C -0.563 175.516 176.094 -0.025 0.000 1.061 23 V CA -0.778 61.556 62.300 0.057 0.000 0.931 23 V CB 2.107 33.978 31.823 0.081 0.000 1.010 23 V HN 0.181 nan 8.190 nan 0.000 0.433 24 C N 2.595 121.844 119.300 -0.085 0.000 3.080 24 C HA 0.648 5.108 4.460 -0.000 0.000 0.307 24 C C -0.124 174.780 174.990 -0.143 0.000 1.311 24 C CA -0.987 57.962 59.018 -0.115 0.000 1.533 24 C CB 2.245 29.942 27.740 -0.073 0.000 1.970 24 C HN 0.957 nan 8.230 nan 0.000 0.467 25 R N 1.644 122.061 120.500 -0.138 0.000 2.246 25 R HA 0.638 4.978 4.340 -0.000 0.000 0.332 25 R C -1.223 175.026 176.300 -0.085 0.000 0.974 25 R CA -0.216 55.813 56.100 -0.118 0.000 0.837 25 R CB 0.274 30.502 30.300 -0.120 0.000 1.145 25 R HN 0.746 nan 8.270 nan 0.000 0.467 26 I N 3.756 124.274 120.570 -0.087 0.000 2.325 26 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 26 I C -0.204 175.877 176.117 -0.061 0.000 1.019 26 I CA -0.068 61.188 61.300 -0.074 0.000 1.302 26 I CB 1.432 39.376 38.000 -0.092 0.000 1.401 26 I HN 0.632 nan 8.210 nan 0.000 0.485 27 E N 5.862 126.041 120.200 -0.035 0.000 2.346 27 E HA 0.513 4.863 4.350 -0.000 0.000 0.239 27 E C -0.921 175.688 176.600 0.015 0.000 0.943 27 E CA -0.386 56.005 56.400 -0.016 0.000 0.751 27 E CB 1.405 31.100 29.700 -0.009 0.000 1.241 27 E HN 0.676 nan 8.360 nan 0.000 0.423 28 A N 2.053 124.893 122.820 0.034 0.000 2.320 28 A HA 0.845 5.165 4.320 -0.000 0.000 0.334 28 A C -0.552 177.155 177.584 0.204 0.000 1.147 28 A CA -0.544 51.560 52.037 0.112 0.000 0.820 28 A CB 1.355 20.437 19.000 0.136 0.000 1.218 28 A HN 0.547 nan 8.150 nan 0.000 0.482 29 A N 1.308 124.245 122.820 0.195 0.000 2.271 29 A HA 0.634 4.954 4.320 -0.000 0.000 0.317 29 A C 0.584 178.258 177.584 0.149 0.000 1.245 29 A CA 0.008 52.147 52.037 0.171 0.000 0.857 29 A CB 0.391 19.442 19.000 0.085 0.000 1.175 29 A HN 1.496 nan 8.150 nan 0.000 0.512 30 S N 1.712 117.445 115.700 0.055 0.000 2.589 30 S HA 0.232 4.702 4.470 -0.000 0.000 0.256 30 S C 0.601 175.071 174.600 -0.216 0.000 1.383 30 S CA 0.527 58.487 58.200 -0.400 0.000 0.983 30 S CB 0.144 63.015 63.200 -0.550 0.000 0.908 30 S HN 0.781 nan 8.310 nan 0.000 0.572 31 T N 2.746 117.134 114.554 -0.277 0.000 2.867 31 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 31 T C 0.669 175.290 174.700 -0.131 0.000 1.000 31 T CA 0.224 62.238 62.100 -0.143 0.000 1.042 31 T CB 1.166 69.964 68.868 -0.115 0.000 0.973 31 T HN 0.946 nan 8.240 nan 0.000 0.465 32 T N 1.663 116.170 114.554 -0.079 0.000 14.013 32 T HA -0.203 4.147 4.350 -0.000 0.000 0.419 32 T C -0.013 174.661 174.700 -0.042 0.000 1.443 32 T CA 0.366 62.428 62.100 -0.063 0.000 2.340 32 T CB -1.085 67.733 68.868 -0.082 0.000 2.763 32 T HN 0.776 nan 8.240 nan 0.000 0.336 33 Q N 3.122 122.899 119.800 -0.039 0.000 2.324 33 Q HA 0.323 4.663 4.340 -0.000 0.000 0.257 33 Q C 0.137 176.142 176.000 0.009 0.000 1.080 33 Q CA -0.210 55.593 55.803 0.001 0.000 0.907 33 Q CB 0.515 29.279 28.738 0.042 0.000 1.274 33 Q HN 0.490 nan 8.270 nan 0.000 0.434 34 D N 2.250 122.657 120.400 0.012 0.000 2.309 34 D HA -0.158 4.482 4.640 -0.000 0.000 0.212 34 D C 1.302 177.621 176.300 0.033 0.000 0.968 34 D CA 1.121 55.132 54.000 0.018 0.000 0.882 34 D CB 0.422 41.231 40.800 0.015 0.000 0.918 34 D HN 0.612 nan 8.370 nan 0.000 0.503 35 Q N 0.041 119.868 119.800 0.044 0.000 1.990 35 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 35 Q C 1.287 177.327 176.000 0.065 0.000 0.980 35 Q CA 0.467 56.302 55.803 0.053 0.000 0.832 35 Q CB -0.163 28.616 28.738 0.068 0.000 0.897 35 Q HN 0.220 nan 8.270 nan 0.000 0.427 36 C N 2.512 121.867 119.300 0.092 0.000 2.590 36 C HA 0.106 4.566 4.460 -0.000 0.000 0.411 36 C C -0.166 174.911 174.990 0.146 0.000 1.420 36 C CA 0.198 59.296 59.018 0.133 0.000 1.643 36 C CB -1.098 26.747 27.740 0.175 0.000 2.528 36 C HN 0.208 nan 8.230 nan 0.000 0.606 37 K N 4.613 125.116 120.400 0.172 0.000 2.498 37 K HA 0.655 4.975 4.320 -0.000 0.000 0.254 37 K C -1.460 175.239 176.600 0.165 0.000 0.933 37 K CA -0.711 55.685 56.287 0.182 0.000 0.806 37 K CB 1.950 34.503 32.500 0.088 0.000 1.301 37 K HN 0.529 nan 8.250 nan 0.000 0.432 38 L N 0.676 121.992 121.223 0.155 0.000 2.362 38 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 38 L C -1.235 175.595 176.870 -0.066 0.000 1.002 38 L CA 0.169 54.988 54.840 -0.035 0.000 0.818 38 L CB 2.407 44.285 42.059 -0.301 0.000 1.298 38 L HN 0.602 nan 8.230 nan 0.000 0.420 39 T N 5.449 119.944 114.554 -0.099 0.000 2.841 39 T HA 0.732 5.082 4.350 -0.000 0.000 0.285 39 T C -1.438 173.210 174.700 -0.088 0.000 0.991 39 T CA -0.283 61.773 62.100 -0.073 0.000 0.966 39 T CB 1.298 70.140 68.868 -0.044 0.000 0.962 39 T HN 0.550 nan 8.240 nan 0.000 0.438 40 L N 2.320 123.487 121.223 -0.093 0.000 2.540 40 L HA 0.644 4.984 4.340 -0.000 0.000 0.256 40 L C -1.820 174.991 176.870 -0.098 0.000 1.001 40 L CA -0.510 54.269 54.840 -0.102 0.000 0.843 40 L CB 2.448 44.407 42.059 -0.166 0.000 1.436 40 L HN 0.461 nan 8.230 nan 0.000 0.410 41 D N 3.828 124.176 120.400 -0.086 0.000 2.308 41 D HA 0.601 5.241 4.640 -0.000 0.000 0.242 41 D C -0.634 175.607 176.300 -0.098 0.000 1.059 41 D CA 0.183 54.131 54.000 -0.087 0.000 0.830 41 D CB 2.055 42.828 40.800 -0.046 0.000 1.161 41 D HN 0.412 nan 8.370 nan 0.000 0.494 42 I N 1.420 121.922 120.570 -0.114 0.000 2.934 42 I HA 0.167 4.337 4.170 -0.000 0.000 0.306 42 I C 0.165 176.253 176.117 -0.048 0.000 1.110 42 I CA -0.911 60.294 61.300 -0.159 0.000 1.019 42 I CB 2.392 40.198 38.000 -0.322 0.000 1.227 42 I HN 0.078 nan 8.210 nan 0.000 0.434 43 N N 3.465 122.194 118.700 0.049 0.000 2.663 43 N HA 0.113 4.853 4.740 -0.000 0.000 0.250 43 N C 0.464 176.032 175.510 0.097 0.000 1.129 43 N CA -0.010 53.119 53.050 0.131 0.000 0.995 43 N CB 1.004 39.643 38.487 0.253 0.000 1.324 43 N HN 0.375 nan 8.380 nan 0.000 0.512 44 V N 2.125 122.057 119.914 0.029 0.000 3.440 44 V HA -0.113 4.007 4.120 -0.000 0.000 0.274 44 V C 1.945 178.054 176.094 0.025 0.000 1.207 44 V CA 1.091 63.389 62.300 -0.004 0.000 1.183 44 V CB -0.794 31.011 31.823 -0.031 0.000 0.837 44 V HN 0.649 nan 8.190 nan 0.000 0.532 45 E N 0.098 120.340 120.200 0.070 0.000 2.201 45 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 45 E C 1.897 178.556 176.600 0.098 0.000 0.957 45 E CA 0.299 56.741 56.400 0.069 0.000 0.858 45 E CB 0.175 29.917 29.700 0.069 0.000 0.816 45 E HN 0.583 nan 8.360 nan 0.000 0.475 46 L N -0.059 121.260 121.223 0.161 0.000 2.554 46 L HA 0.253 4.593 4.340 -0.000 0.000 0.225 46 L C -0.102 176.965 176.870 0.328 0.000 1.104 46 L CA -0.079 54.884 54.840 0.205 0.000 0.866 46 L CB 0.651 42.834 42.059 0.207 0.000 1.047 46 L HN 0.088 nan 8.230 nan 0.000 0.468 47 F N 1.111 121.117 119.950 0.093 0.000 3.361 47 F HA 0.423 4.950 4.527 -0.000 0.000 0.390 47 F C -2.824 172.950 175.800 -0.043 0.000 1.251 47 F CA -1.969 56.063 58.000 0.054 0.000 1.260 47 F CB 0.906 39.982 39.000 0.127 0.000 1.847 47 F HN -0.239 nan 8.300 nan 0.000 0.673 48 P HA 0.407 nan 4.420 nan 0.000 0.270 48 P C -1.149 175.858 177.300 -0.488 0.000 1.223 48 P CA -0.110 62.801 63.100 -0.316 0.000 0.785 48 P CB 1.255 32.830 31.700 -0.209 0.000 0.923 49 V N 0.071 119.814 119.914 -0.284 0.000 3.120 49 V HA 0.833 4.953 4.120 -0.000 0.000 0.303 49 V C -0.517 175.495 176.094 -0.136 0.000 1.238 49 V CA -0.594 61.564 62.300 -0.237 0.000 1.008 49 V CB 2.004 33.715 31.823 -0.186 0.000 1.064 49 V HN 0.811 nan 8.190 nan 0.000 0.434 50 A N 1.631 124.389 122.820 -0.102 0.000 2.586 50 A HA 0.937 5.257 4.320 -0.000 0.000 0.290 50 A C -0.181 177.379 177.584 -0.041 0.000 1.086 50 A CA -0.254 51.744 52.037 -0.065 0.000 0.665 50 A CB 1.018 19.980 19.000 -0.063 0.000 1.279 50 A HN 2.420 nan 8.150 nan 0.000 0.423 51 A N 0.744 123.548 122.820 -0.028 0.000 2.552 51 A HA 0.203 4.523 4.320 -0.000 0.000 0.275 51 A C 0.827 178.406 177.584 -0.007 0.000 0.917 51 A CA 1.705 53.734 52.037 -0.014 0.000 1.021 51 A CB -0.937 18.055 19.000 -0.013 0.000 0.774 51 A HN 1.549 nan 8.150 nan 0.000 0.426 52 Q N 0.270 120.073 119.800 0.005 0.000 2.411 52 Q HA -0.211 4.129 4.340 -0.000 0.000 0.305 52 Q C -0.492 175.518 176.000 0.018 0.000 1.273 52 Q CA 1.210 57.022 55.803 0.015 0.000 0.895 52 Q CB -1.122 27.623 28.738 0.012 0.000 1.198 52 Q HN 0.878 nan 8.270 nan 0.000 0.470 53 D N 0.545 120.955 120.400 0.017 0.000 2.302 53 D HA 0.128 4.768 4.640 -0.000 0.000 0.248 53 D C 0.346 176.679 176.300 0.056 0.000 1.094 53 D CA 0.080 54.092 54.000 0.021 0.000 0.897 53 D CB 0.966 41.765 40.800 -0.002 0.000 1.200 53 D HN 0.233 nan 8.370 nan 0.000 0.429 54 S N 2.144 117.880 115.700 0.061 0.000 3.170 54 S HA 0.368 4.838 4.470 -0.000 0.000 0.257 54 S C 0.268 174.941 174.600 0.122 0.000 1.284 54 S CA -0.843 57.410 58.200 0.089 0.000 0.973 54 S CB -0.257 62.980 63.200 0.061 0.000 1.330 54 S HN 0.257 nan 8.310 nan 0.000 0.493 55 L N 2.571 123.893 121.223 0.166 0.000 2.395 55 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 55 L C 0.608 177.631 176.870 0.255 0.000 1.133 55 L CA -0.384 54.575 54.840 0.199 0.000 0.812 55 L CB 0.907 43.075 42.059 0.182 0.000 1.125 55 L HN 0.431 nan 8.230 nan 0.000 0.452 56 T N 1.796 116.495 114.554 0.242 0.000 2.907 56 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 56 T C -0.298 174.584 174.700 0.303 0.000 1.004 56 T CA -0.460 61.803 62.100 0.273 0.000 1.063 56 T CB 1.994 70.988 68.868 0.211 0.000 0.992 56 T HN 0.237 nan 8.240 nan 0.000 0.483 57 V N 2.419 122.549 119.914 0.360 0.000 2.760 57 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 57 V C -0.299 176.002 176.094 0.346 0.000 1.077 57 V CA -0.727 61.746 62.300 0.289 0.000 0.910 57 V CB 2.455 34.395 31.823 0.195 0.000 1.008 57 V HN 1.044 nan 8.190 nan 0.000 0.424 58 T N 4.329 119.005 114.554 0.203 0.000 2.916 58 T HA 0.653 5.003 4.350 -0.000 0.000 0.305 58 T C 0.374 175.137 174.700 0.104 0.000 1.119 58 T CA -0.315 61.901 62.100 0.193 0.000 1.008 58 T CB 2.197 71.110 68.868 0.075 0.000 1.129 58 T HN 0.378 nan 8.240 nan 0.000 0.480 59 I N 0.950 121.629 120.570 0.181 0.000 4.300 59 I HA 0.525 4.695 4.170 -0.000 0.000 0.234 59 I C 1.300 177.480 176.117 0.104 0.000 1.037 59 I CA -0.041 61.316 61.300 0.094 0.000 1.620 59 I CB -0.443 37.604 38.000 0.077 0.000 1.514 59 I HN 0.892 nan 8.210 nan 0.000 0.462 60 A N 1.199 124.103 122.820 0.140 0.000 6.500 60 A HA -0.195 4.125 4.320 -0.000 0.000 0.250 60 A C 0.263 177.949 177.584 0.169 0.000 2.143 60 A CA 0.550 52.662 52.037 0.125 0.000 0.705 60 A CB -1.464 17.576 19.000 0.067 0.000 1.015 60 A HN 0.985 nan 8.150 nan 0.000 0.374 61 S N -1.597 114.190 115.700 0.145 0.000 2.564 61 S HA 0.704 5.174 4.470 -0.000 0.000 0.141 61 S C -0.232 174.414 174.600 0.076 0.000 1.474 61 S CA 0.949 59.290 58.200 0.236 0.000 1.236 61 S CB 0.256 63.593 63.200 0.227 0.000 1.481 61 S HN 2.581 nan 8.310 nan 0.000 0.397 62 S N 2.172 117.746 115.700 -0.209 0.000 4.226 62 S HA 0.578 5.048 4.470 -0.000 0.000 0.206 62 S C -0.295 174.000 174.600 -0.507 0.000 1.207 62 S CA -0.844 57.198 58.200 -0.264 0.000 1.174 62 S CB -0.226 62.895 63.200 -0.132 0.000 1.984 62 S HN 0.469 nan 8.310 nan 0.000 0.668 77 R N 1.323 121.862 120.500 0.065 0.000 1.052 77 R HA -0.097 4.243 4.340 -0.000 0.000 0.427 77 R C -0.028 176.318 176.300 0.076 0.000 1.365 77 R CA 0.540 56.673 56.100 0.056 0.000 1.346 77 R CB -1.017 29.307 30.300 0.040 0.000 3.713 77 R HN 0.609 nan 8.270 nan 0.000 0.503 78 S N 0.977 116.720 115.700 0.072 0.000 2.572 78 S HA 0.195 4.665 4.470 -0.000 0.000 0.279 78 S C -0.033 174.649 174.600 0.136 0.000 1.341 78 S CA -0.668 57.596 58.200 0.108 0.000 1.043 78 S CB 0.650 63.899 63.200 0.082 0.000 0.887 78 S HN 0.459 nan 8.310 nan 0.000 0.516 79 W N 3.065 124.359 121.300 -0.009 0.000 2.190 79 W HA 0.363 5.023 4.660 -0.000 0.000 0.330 79 W C 0.284 176.797 176.519 -0.011 0.000 1.299 79 W CA -0.577 56.758 57.345 -0.016 0.000 1.215 79 W CB 0.475 29.924 29.460 -0.017 0.000 1.147 79 W HN 0.654 nan 8.180 nan 0.000 0.563 80 R N 5.658 125.671 120.500 -0.812 0.000 2.803 80 R HA 0.413 4.753 4.340 -0.000 0.000 0.276 80 R C -1.967 173.495 176.300 -1.397 0.000 0.978 80 R CA -1.517 54.081 56.100 -0.835 0.000 0.939 80 R CB 1.720 31.767 30.300 -0.422 0.000 1.179 80 R HN 0.291 nan 8.270 nan 0.000 0.472 81 P HA 0.172 nan 4.420 nan 0.000 0.200 81 P C -1.692 175.427 177.300 -0.302 0.000 1.109 81 P CA 0.257 62.928 63.100 -0.715 0.000 0.908 81 P CB -0.669 30.767 31.700 -0.441 0.000 0.746 82 P HA 0.055 nan 4.420 nan 0.000 0.331 82 P C 0.746 177.985 177.300 -0.101 0.000 1.426 82 P CA 0.250 63.288 63.100 -0.104 0.000 0.880 82 P CB -0.171 31.488 31.700 -0.068 0.000 2.175 83 Q N -1.379 118.378 119.800 -0.071 0.000 1.801 83 Q HA -0.355 3.985 4.340 -0.000 0.000 0.175 83 Q C 1.823 177.790 176.000 -0.055 0.000 2.936 83 Q CA 2.483 58.250 55.803 -0.061 0.000 0.206 83 Q CB -2.215 26.480 28.738 -0.071 0.000 0.263 83 Q HN 0.594 nan 8.270 nan 0.000 0.367 84 A N 0.669 123.447 122.820 -0.070 0.000 2.245 84 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 84 A C 1.908 179.468 177.584 -0.039 0.000 1.171 84 A CA 1.848 53.851 52.037 -0.057 0.000 0.688 84 A CB -0.913 18.043 19.000 -0.074 0.000 0.781 84 A HN 0.684 nan 8.150 nan 0.000 0.479 85 G N -0.927 107.851 108.800 -0.036 0.000 2.479 85 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 85 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 85 G C 0.995 175.888 174.900 -0.013 0.000 1.115 85 G CA 1.139 46.228 45.100 -0.018 0.000 0.757 85 G HN 0.516 nan 8.290 nan 0.000 0.560 86 D N -1.209 119.180 120.400 -0.018 0.000 2.623 86 D HA 0.225 4.865 4.640 -0.000 0.000 0.252 86 D C 1.596 177.886 176.300 -0.017 0.000 1.294 86 D CA -0.230 53.762 54.000 -0.014 0.000 0.824 86 D CB 0.403 41.195 40.800 -0.013 0.000 1.070 86 D HN 0.283 nan 8.370 nan 0.000 0.487 87 R N -0.561 119.927 120.500 -0.020 0.000 3.069 87 R HA 0.184 4.524 4.340 -0.000 0.000 0.141 87 R C 0.669 176.957 176.300 -0.020 0.000 1.845 87 R CA -0.191 55.896 56.100 -0.022 0.000 1.419 87 R CB -0.150 30.131 30.300 -0.031 0.000 1.346 87 R HN 0.004 nan 8.270 nan 0.000 0.467 88 S N 1.356 117.042 115.700 -0.024 0.000 2.541 88 S HA 0.526 4.996 4.470 -0.000 0.000 0.283 88 S C -0.017 174.577 174.600 -0.012 0.000 1.196 88 S CA -0.663 57.525 58.200 -0.021 0.000 1.062 88 S CB 1.258 64.439 63.200 -0.033 0.000 1.009 88 S HN 0.265 nan 8.310 nan 0.000 0.502 89 L N 1.957 123.179 121.223 -0.002 0.000 2.669 89 L HA 0.379 4.719 4.340 -0.000 0.000 0.273 89 L C 1.013 177.902 176.870 0.031 0.000 1.441 89 L CA -0.538 54.310 54.840 0.013 0.000 0.745 89 L CB 0.499 42.565 42.059 0.013 0.000 1.044 89 L HN 0.936 nan 8.230 nan 0.000 0.523 90 A N -1.101 121.734 122.820 0.025 0.000 2.215 90 A HA -0.052 4.268 4.320 -0.000 0.000 0.208 90 A C 1.085 178.744 177.584 0.125 0.000 1.296 90 A CA 0.526 52.597 52.037 0.057 0.000 0.918 90 A CB -0.443 18.548 19.000 -0.015 0.000 0.806 90 A HN 0.478 nan 8.150 nan 0.000 0.490 91 D N 0.397 120.855 120.400 0.097 0.000 2.332 91 D HA -0.043 4.597 4.640 -0.000 0.000 0.244 91 D C 0.113 176.486 176.300 0.123 0.000 1.136 91 D CA 0.170 54.237 54.000 0.111 0.000 0.884 91 D CB 0.025 40.863 40.800 0.064 0.000 0.906 91 D HN 0.426 nan 8.370 nan 0.000 0.520 92 D N 0.043 120.523 120.400 0.133 0.000 2.403 92 D HA -0.100 4.540 4.640 -0.000 0.000 0.227 92 D C 0.212 176.410 176.300 -0.170 0.000 0.995 92 D CA 0.792 54.770 54.000 -0.037 0.000 0.928 92 D CB 0.256 40.982 40.800 -0.124 0.000 0.887 92 D HN 0.333 nan 8.370 nan 0.000 0.529 93 Y N -0.314 119.993 120.300 0.011 0.000 2.686 93 Y HA 0.237 4.787 4.550 -0.000 0.000 0.330 93 Y C 1.302 177.203 175.900 0.000 0.000 1.082 93 Y CA -1.085 57.021 58.100 0.010 0.000 1.158 93 Y CB 1.092 39.548 38.460 -0.006 0.000 1.333 93 Y HN -0.348 nan 8.280 nan 0.000 0.519 94 D N -1.031 119.467 120.400 0.164 0.000 3.012 94 D HA -0.046 4.594 4.640 -0.000 0.000 0.284 94 D C -0.475 175.785 176.300 -0.067 0.000 1.259 94 D CA 0.598 54.644 54.000 0.076 0.000 1.036 94 D CB -0.130 40.777 40.800 0.179 0.000 1.167 94 D HN 0.367 nan 8.370 nan 0.000 0.429 95 Y N 1.748 121.741 120.300 -0.511 0.000 2.319 95 Y HA 0.346 4.896 4.550 -0.000 0.000 0.328 95 Y C -0.622 175.080 175.900 -0.330 0.000 1.133 95 Y CA -0.061 57.674 58.100 -0.609 0.000 1.265 95 Y CB 0.757 38.452 38.460 -1.275 0.000 1.218 95 Y HN -0.307 nan 8.280 nan 0.000 0.508 96 V N 7.525 127.031 119.914 -0.681 0.000 2.817 96 V HA 0.374 4.494 4.120 -0.000 0.000 0.303 96 V C -0.598 175.226 176.094 -0.449 0.000 1.151 96 V CA -1.061 60.997 62.300 -0.404 0.000 0.929 96 V CB 1.734 33.456 31.823 -0.168 0.000 1.030 96 V HN 0.834 nan 8.190 nan 0.000 0.427 97 M N 3.678 123.106 119.600 -0.287 0.000 2.727 97 M HA 0.664 5.144 4.480 -0.000 0.000 0.300 97 M C -1.659 174.751 176.300 0.183 0.000 1.246 97 M CA -0.885 54.327 55.300 -0.148 0.000 0.835 97 M CB 2.878 35.242 32.600 -0.393 0.000 1.755 97 M HN 0.693 nan 8.290 nan 0.000 0.473 98 Y N -0.339 120.020 120.300 0.098 0.000 2.477 98 Y HA 0.789 5.339 4.550 -0.000 0.000 0.347 98 Y C -0.673 175.154 175.900 -0.122 0.000 0.981 98 Y CA -0.574 57.395 58.100 -0.218 0.000 1.033 98 Y CB 2.160 40.316 38.460 -0.507 0.000 1.245 98 Y HN 0.750 nan 8.280 nan 0.000 0.455 99 G N 1.752 109.890 108.800 -1.103 0.000 2.550 99 G HA2 0.492 4.452 3.960 -0.000 0.000 0.293 99 G HA3 0.492 4.452 3.960 -0.000 0.000 0.293 99 G C -1.727 172.596 174.900 -0.961 0.000 1.402 99 G CA -0.904 43.497 45.100 -1.165 0.000 0.784 99 G HN 0.561 nan 8.290 nan 0.000 0.482 100 T N 0.263 114.464 114.554 -0.588 0.000 2.895 100 T HA 0.721 5.071 4.350 -0.000 0.000 0.283 100 T C 0.289 174.944 174.700 -0.076 0.000 1.014 100 T CA 0.202 62.126 62.100 -0.294 0.000 1.037 100 T CB 1.610 70.352 68.868 -0.210 0.000 1.006 100 T HN 1.107 nan 8.240 nan 0.000 0.468 101 A N 1.644 124.469 122.820 0.009 0.000 2.303 101 A HA 0.704 5.024 4.320 -0.000 0.000 0.317 101 A C 0.040 177.654 177.584 0.050 0.000 1.149 101 A CA -0.686 51.290 52.037 -0.101 0.000 0.822 101 A CB 0.382 19.211 19.000 -0.285 0.000 1.131 101 A HN 1.079 nan 8.150 nan 0.000 0.493 102 Y N -0.046 120.126 120.300 -0.212 0.000 2.736 102 Y HA 0.559 5.109 4.550 -0.000 0.000 0.272 102 Y C 0.343 176.221 175.900 -0.036 0.000 1.118 102 Y CA -0.423 57.616 58.100 -0.102 0.000 1.248 102 Y CB 0.414 38.815 38.460 -0.098 0.000 1.437 102 Y HN 0.424 nan 8.280 nan 0.000 0.481 103 K N 0.384 120.621 120.400 -0.272 0.000 2.551 103 K HA 0.408 4.728 4.320 -0.000 0.000 0.269 103 K C -2.167 174.353 176.600 -0.135 0.000 0.949 103 K CA -0.730 55.526 56.287 -0.052 0.000 0.849 103 K CB 2.459 34.967 32.500 0.013 0.000 1.411 103 K HN -0.109 nan 8.250 nan 0.000 0.432 104 F N 1.526 121.417 119.950 -0.099 0.000 2.427 104 F HA 0.369 4.896 4.527 -0.000 0.000 0.346 104 F C 0.178 175.964 175.800 -0.024 0.000 1.120 104 F CA -0.537 57.412 58.000 -0.085 0.000 1.033 104 F CB 1.585 40.529 39.000 -0.093 0.000 1.126 104 F HN 0.291 nan 8.300 nan 0.000 0.462 105 E N 1.686 121.972 120.200 0.143 0.000 2.222 105 E HA 0.217 4.567 4.350 -0.000 0.000 0.267 105 E C -0.931 175.716 176.600 0.079 0.000 0.884 105 E CA -0.877 55.595 56.400 0.119 0.000 0.764 105 E CB 1.579 31.373 29.700 0.157 0.000 1.169 105 E HN 0.550 nan 8.360 nan 0.000 0.413 106 E N 1.961 122.198 120.200 0.061 0.000 2.271 106 E HA -0.008 4.342 4.350 -0.000 0.000 0.255 106 E C 0.222 176.842 176.600 0.033 0.000 1.177 106 E CA -0.076 56.348 56.400 0.040 0.000 0.946 106 E CB 0.476 30.194 29.700 0.029 0.000 1.009 106 E HN 0.230 nan 8.360 nan 0.000 0.451 107 V N 3.511 123.438 119.914 0.022 0.000 3.513 107 V HA -0.126 3.994 4.120 -0.000 0.000 0.311 107 V C 0.449 176.553 176.094 0.016 0.000 1.218 107 V CA 0.738 63.049 62.300 0.019 0.000 1.266 107 V CB -2.175 29.648 31.823 0.001 0.000 1.074 107 V HN 0.927 nan 8.190 nan 0.000 0.421 108 S N -0.272 115.438 115.700 0.018 0.000 3.722 108 S HA -0.289 4.181 4.470 -0.000 0.000 0.687 108 S C 0.574 175.181 174.600 0.013 0.000 1.930 108 S CA 1.178 59.387 58.200 0.015 0.000 2.028 108 S CB -0.477 62.731 63.200 0.014 0.000 0.336 108 S HN 1.201 nan 8.310 nan 0.000 1.368 109 K N 0.410 120.817 120.400 0.013 0.000 2.075 109 K HA -0.342 3.978 4.320 -0.000 0.000 0.144 109 K C -0.609 176.000 176.600 0.016 0.000 1.038 109 K CA 2.483 58.778 56.287 0.014 0.000 0.321 109 K CB -1.957 30.551 32.500 0.014 0.000 0.709 109 K HN 1.587 nan 8.250 nan 0.000 0.762 110 D N 1.507 121.918 120.400 0.017 0.000 2.613 110 D HA 0.578 5.218 4.640 -0.000 0.000 0.312 110 D C -0.764 175.549 176.300 0.022 0.000 1.202 110 D CA -0.395 53.619 54.000 0.022 0.000 0.825 110 D CB 0.690 41.507 40.800 0.028 0.000 1.113 110 D HN 0.424 nan 8.370 nan 0.000 0.502 111 L N 0.886 122.116 121.223 0.011 0.000 3.349 111 L HA 0.262 4.602 4.340 -0.000 0.000 0.265 111 L C -1.594 175.267 176.870 -0.015 0.000 0.964 111 L CA -0.557 54.281 54.840 -0.004 0.000 1.103 111 L CB 1.564 43.623 42.059 -0.000 0.000 1.838 111 L HN 0.286 nan 8.230 nan 0.000 0.527 112 I N 2.483 123.032 120.570 -0.034 0.000 2.418 112 I HA 0.641 4.811 4.170 -0.000 0.000 0.287 112 I C 0.515 176.581 176.117 -0.085 0.000 1.008 112 I CA -0.329 60.955 61.300 -0.027 0.000 1.104 112 I CB 1.998 40.007 38.000 0.015 0.000 1.264 112 I HN 0.678 nan 8.210 nan 0.000 0.438 113 A N 6.427 129.175 122.820 -0.122 0.000 2.249 113 A HA 0.868 5.188 4.320 -0.000 0.000 0.281 113 A C -0.414 176.906 177.584 -0.440 0.000 1.127 113 A CA -0.357 51.514 52.037 -0.276 0.000 0.833 113 A CB 0.856 19.656 19.000 -0.333 0.000 1.140 113 A HN 0.531 nan 8.150 nan 0.000 0.502 114 V N -1.557 117.943 119.914 -0.689 0.000 2.789 114 V HA 0.360 4.480 4.120 -0.000 0.000 0.300 114 V C -1.816 173.683 176.094 -0.991 0.000 1.184 114 V CA -0.547 61.220 62.300 -0.889 0.000 0.930 114 V CB 0.768 32.120 31.823 -0.786 0.000 1.041 114 V HN 0.704 nan 8.190 nan 0.000 0.430 115 Y N 3.408 123.221 120.300 -0.812 0.000 2.342 115 Y HA 0.701 5.251 4.550 -0.000 0.000 0.338 115 Y C -0.402 174.928 175.900 -0.951 0.000 0.965 115 Y CA -0.511 57.110 58.100 -0.799 0.000 1.159 115 Y CB 1.389 39.248 38.460 -1.001 0.000 1.157 115 Y HN 0.621 nan 8.280 nan 0.000 0.486 116 Y N 1.141 121.353 120.300 -0.147 0.000 2.377 116 Y HA 0.469 5.019 4.550 -0.000 0.000 0.339 116 Y C 0.107 176.138 175.900 0.217 0.000 1.011 116 Y CA -0.709 57.385 58.100 -0.011 0.000 1.093 116 Y CB 2.196 40.657 38.460 0.003 0.000 1.201 116 Y HN 0.455 nan 8.280 nan 0.000 0.455 117 S N 4.039 119.890 115.700 0.251 0.000 2.596 117 S HA 0.528 4.998 4.470 -0.000 0.000 0.318 117 S C -1.447 173.027 174.600 -0.209 0.000 1.097 117 S CA -0.565 57.696 58.200 0.103 0.000 1.080 117 S CB -0.039 63.133 63.200 -0.047 0.000 0.991 117 S HN 0.462 nan 8.310 nan 0.000 0.471 118 F N 3.463 123.412 119.950 -0.002 0.000 2.300 118 F HA 0.422 4.949 4.527 -0.000 0.000 0.364 118 F C 1.509 177.274 175.800 -0.059 0.000 1.090 118 F CA -0.575 57.384 58.000 -0.068 0.000 1.200 118 F CB 0.734 39.698 39.000 -0.060 0.000 1.493 118 F HN 0.855 nan 8.300 nan 0.000 0.518 119 G N 1.254 110.057 108.800 0.003 0.000 2.337 119 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.290 119 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.290 119 G C 1.158 176.072 174.900 0.023 0.000 1.003 119 G CA 0.727 45.824 45.100 -0.005 0.000 0.825 119 G HN 1.496 nan 8.290 nan 0.000 0.509 120 G N -1.716 107.109 108.800 0.042 0.000 2.699 120 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.198 120 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.198 120 G C 0.412 175.369 174.900 0.094 0.000 1.033 120 G CA -0.117 45.014 45.100 0.051 0.000 0.728 120 G HN 1.114 nan 8.290 nan 0.000 0.484 121 L N 2.901 124.205 121.223 0.135 0.000 2.433 121 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 121 L C 0.827 177.826 176.870 0.215 0.000 1.128 121 L CA -0.266 54.654 54.840 0.132 0.000 0.875 121 L CB 0.641 42.764 42.059 0.108 0.000 1.171 121 L HN 0.161 nan 8.230 nan 0.000 0.463 122 L N 4.614 125.930 121.223 0.155 0.000 2.439 122 L HA 0.613 4.953 4.340 -0.000 0.000 0.259 122 L C 0.015 176.993 176.870 0.181 0.000 1.129 122 L CA -0.289 54.676 54.840 0.209 0.000 0.803 122 L CB 1.441 43.598 42.059 0.164 0.000 1.161 122 L HN 0.662 nan 8.230 nan 0.000 0.462 123 M N 2.444 122.178 119.600 0.224 0.000 2.325 123 M HA 0.384 4.864 4.480 -0.000 0.000 0.285 123 M C -1.864 174.458 176.300 0.037 0.000 1.119 123 M CA -0.508 54.868 55.300 0.127 0.000 0.959 123 M CB 2.277 34.994 32.600 0.194 0.000 1.737 123 M HN 0.615 nan 8.290 nan 0.000 0.486 124 R N 3.938 124.384 120.500 -0.089 0.000 2.561 124 R HA 0.744 5.084 4.340 -0.000 0.000 0.297 124 R C -2.313 173.831 176.300 -0.260 0.000 0.969 124 R CA -0.663 55.261 56.100 -0.294 0.000 0.879 124 R CB 1.954 32.083 30.300 -0.285 0.000 1.178 124 R HN 0.751 nan 8.270 nan 0.000 0.445 125 L N 2.765 123.788 121.223 -0.334 0.000 2.362 125 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 125 L C -0.916 175.814 176.870 -0.232 0.000 0.998 125 L CA -0.253 54.440 54.840 -0.246 0.000 0.820 125 L CB 1.978 43.869 42.059 -0.280 0.000 1.270 125 L HN 0.652 nan 8.230 nan 0.000 0.415 126 E N 2.403 122.535 120.200 -0.113 0.000 2.176 126 E HA 0.698 5.048 4.350 -0.000 0.000 0.267 126 E C -0.531 176.050 176.600 -0.033 0.000 0.893 126 E CA -0.136 56.212 56.400 -0.086 0.000 0.761 126 E CB 1.506 31.177 29.700 -0.049 0.000 1.133 126 E HN 0.828 nan 8.360 nan 0.000 0.409 127 G N 2.791 111.542 108.800 -0.083 0.000 2.704 127 G HA2 0.068 4.028 3.960 -0.000 0.000 0.118 127 G HA3 0.068 4.028 3.960 -0.000 0.000 0.118 127 G C -0.112 174.691 174.900 -0.162 0.000 1.197 127 G CA 0.117 45.152 45.100 -0.108 0.000 1.152 127 G HN 0.496 nan 8.290 nan 0.000 0.571 128 N N -2.597 115.888 118.700 -0.357 0.000 2.403 128 N HA -0.056 4.684 4.740 -0.000 0.000 0.321 128 N C 1.748 177.154 175.510 -0.173 0.000 0.721 128 N CA 0.932 53.873 53.050 -0.182 0.000 0.574 128 N CB -0.453 38.022 38.487 -0.019 0.000 2.381 128 N HN 0.467 nan 8.380 nan 0.000 1.152 129 Y N 1.571 121.929 120.300 0.096 0.000 2.403 129 Y HA 0.168 4.718 4.550 -0.000 0.000 0.291 129 Y C 1.969 177.941 175.900 0.120 0.000 1.143 129 Y CA 0.927 59.081 58.100 0.091 0.000 1.257 129 Y CB -0.767 37.740 38.460 0.079 0.000 0.984 129 Y HN -0.100 nan 8.280 nan 0.000 0.550 130 R N 0.994 121.353 120.500 -0.233 0.000 2.170 130 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 130 R C 1.713 178.081 176.300 0.112 0.000 1.145 130 R CA 1.274 57.389 56.100 0.025 0.000 0.984 130 R CB -0.588 29.670 30.300 -0.069 0.000 0.869 130 R HN 0.465 nan 8.270 nan 0.000 0.455 131 N N 0.853 119.595 118.700 0.071 0.000 2.242 131 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 131 N C 1.506 177.057 175.510 0.068 0.000 1.005 131 N CA 1.388 54.478 53.050 0.067 0.000 0.877 131 N CB -0.048 38.457 38.487 0.029 0.000 0.983 131 N HN 0.354 nan 8.380 nan 0.000 0.439 132 L N -0.464 120.821 121.223 0.103 0.000 2.470 132 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 132 L C 1.314 178.267 176.870 0.138 0.000 1.071 132 L CA 0.274 55.175 54.840 0.103 0.000 0.850 132 L CB -0.086 42.036 42.059 0.105 0.000 1.040 132 L HN -0.048 nan 8.230 nan 0.000 0.475 133 N N -0.206 118.609 118.700 0.192 0.000 2.373 133 N HA 0.056 4.796 4.740 -0.000 0.000 0.181 133 N C 0.038 175.694 175.510 0.244 0.000 1.082 133 N CA 0.302 53.492 53.050 0.234 0.000 0.885 133 N CB 0.280 38.967 38.487 0.334 0.000 0.977 133 N HN 0.264 nan 8.380 nan 0.000 0.462 134 N N 1.053 119.896 118.700 0.238 0.000 2.372 134 N HA 0.287 5.027 4.740 -0.000 0.000 0.291 134 N C 0.209 175.892 175.510 0.287 0.000 1.024 134 N CA -0.350 52.869 53.050 0.282 0.000 0.873 134 N CB 2.144 40.815 38.487 0.307 0.000 1.206 134 N HN -0.031 nan 8.380 nan 0.000 0.486 135 L N 1.224 122.613 121.223 0.275 0.000 2.428 135 L HA -0.025 4.315 4.340 -0.000 0.000 0.266 135 L C 1.523 178.543 176.870 0.250 0.000 1.269 135 L CA 0.698 55.672 54.840 0.224 0.000 0.821 135 L CB 0.386 42.572 42.059 0.211 0.000 1.095 135 L HN 0.522 nan 8.230 nan 0.000 0.559 136 K N -0.155 120.328 120.400 0.140 0.000 2.564 136 K HA 0.263 4.583 4.320 -0.000 0.000 0.201 136 K C -0.434 176.221 176.600 0.092 0.000 1.086 136 K CA -0.050 56.282 56.287 0.076 0.000 1.062 136 K CB 0.622 33.094 32.500 -0.045 0.000 0.849 136 K HN 0.571 nan 8.250 nan 0.000 0.529 137 Q N -0.493 119.377 119.800 0.117 0.000 2.687 137 Q HA 0.112 4.452 4.340 -0.000 0.000 0.305 137 Q C 0.024 176.074 176.000 0.083 0.000 1.006 137 Q CA -0.680 55.175 55.803 0.088 0.000 0.763 137 Q CB 1.587 30.370 28.738 0.075 0.000 1.506 137 Q HN 0.118 nan 8.270 nan 0.000 0.459 138 E N 1.054 121.282 120.200 0.046 0.000 2.028 138 E HA -0.268 4.082 4.350 -0.000 0.000 0.217 138 E C -0.269 176.309 176.600 -0.036 0.000 1.039 138 E CA 1.145 57.538 56.400 -0.011 0.000 0.882 138 E CB -0.196 29.500 29.700 -0.007 0.000 0.794 138 E HN 0.503 nan 8.360 nan 0.000 0.488 139 N N 0.903 119.643 118.700 0.068 0.000 2.121 139 N HA -0.005 4.735 4.740 -0.000 0.000 0.260 139 N C -0.694 174.890 175.510 0.124 0.000 1.229 139 N CA 1.571 54.737 53.050 0.192 0.000 0.830 139 N CB 0.578 39.245 38.487 0.301 0.000 1.073 139 N HN 0.509 nan 8.380 nan 0.000 0.465 140 A N 1.913 124.826 122.820 0.156 0.000 1.652 140 A HA 0.266 4.586 4.320 -0.000 0.000 0.247 140 A C -1.848 175.786 177.584 0.083 0.000 0.963 140 A CA -0.742 51.348 52.037 0.089 0.000 0.787 140 A CB -0.550 18.395 19.000 -0.091 0.000 0.749 140 A HN 0.429 nan 8.150 nan 0.000 0.327 141 Y N 1.115 121.497 120.300 0.136 0.000 2.420 141 Y HA 0.739 5.289 4.550 -0.000 0.000 0.334 141 Y C 0.163 176.104 175.900 0.068 0.000 1.094 141 Y CA -1.126 57.087 58.100 0.188 0.000 1.126 141 Y CB 1.868 40.394 38.460 0.110 0.000 1.217 141 Y HN 0.747 nan 8.280 nan 0.000 0.462 142 L N 4.084 125.411 121.223 0.174 0.000 2.325 142 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 142 L C -1.757 175.026 176.870 -0.145 0.000 1.004 142 L CA -0.521 54.278 54.840 -0.068 0.000 0.823 142 L CB 0.688 42.542 42.059 -0.342 0.000 1.236 142 L HN 0.507 nan 8.230 nan 0.000 0.415 143 L N 6.189 127.281 121.223 -0.218 0.000 2.346 143 L HA 0.656 4.996 4.340 -0.000 0.000 0.274 143 L C -0.572 176.188 176.870 -0.184 0.000 1.007 143 L CA -0.266 54.345 54.840 -0.381 0.000 0.818 143 L CB 1.865 43.311 42.059 -1.022 0.000 1.284 143 L HN 0.487 nan 8.230 nan 0.000 0.424 144 I N 2.672 123.226 120.570 -0.027 0.000 2.686 144 I HA 0.597 4.767 4.170 -0.000 0.000 0.295 144 I C -0.805 175.435 176.117 0.206 0.000 1.114 144 I CA -0.691 60.670 61.300 0.102 0.000 1.038 144 I CB 2.367 40.326 38.000 -0.069 0.000 1.238 144 I HN 0.707 nan 8.210 nan 0.000 0.420 145 R N 5.304 125.980 120.500 0.293 0.000 2.651 145 R HA 0.782 5.122 4.340 -0.000 0.000 0.278 145 R C -0.895 175.543 176.300 0.230 0.000 1.010 145 R CA -0.814 55.428 56.100 0.236 0.000 0.896 145 R CB 2.003 32.360 30.300 0.094 0.000 1.211 145 R HN 0.668 nan 8.270 nan 0.000 0.456 146 R N 0.000 120.644 120.500 0.239 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.204 56.100 0.173 0.000 0.921 146 R CB 0.000 30.358 30.300 0.096 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535