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 2hr3_1_C DATA FIRST_RESID 3 DATA SEQUENCE TNQDLQLAAH LRSQVTTLTR RLRREAQADP VQFSQLVVLG AIDRLGGDVT DATA SEQUENCE PSELAAAERX RSSNLAALLR ELERGGLIVR HADXXXXXRT RVSLSSEGRR DATA SEQUENCE NLYGNRAKRE EWLVRAXHAC LDESERALLA AAGPLLTRLA QFE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.697 174.700 -0.005 0.000 1.109 3 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 3 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 4 N N -0.128 118.570 118.700 -0.004 0.000 2.269 4 N HA 0.527 5.267 4.740 -0.000 0.000 0.236 4 N C 1.123 176.632 175.510 -0.001 0.000 1.101 4 N CA 1.195 54.245 53.050 -0.001 0.000 1.155 4 N CB -0.173 38.314 38.487 0.000 0.000 1.526 4 N HN 0.434 nan 8.380 nan 0.000 0.582 5 Q N -0.143 119.659 119.800 0.002 0.000 2.217 5 Q HA 0.328 4.668 4.340 -0.000 0.000 0.340 5 Q C -0.268 175.740 176.000 0.013 0.000 0.893 5 Q CA 0.117 55.923 55.803 0.004 0.000 1.142 5 Q CB -0.675 28.067 28.738 0.007 0.000 1.288 5 Q HN 0.719 nan 8.270 nan 0.000 0.426 6 D N -1.505 118.901 120.400 0.008 0.000 2.339 6 D HA 0.006 4.646 4.640 -0.000 0.000 0.217 6 D C 1.317 177.619 176.300 0.004 0.000 1.050 6 D CA -0.298 53.710 54.000 0.012 0.000 0.856 6 D CB 0.158 40.961 40.800 0.004 0.000 0.922 6 D HN 0.447 nan 8.370 nan 0.000 0.518 7 L N -0.286 120.934 121.223 -0.005 0.000 2.191 7 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 7 L C 2.394 179.247 176.870 -0.029 0.000 1.103 7 L CA 1.149 55.978 54.840 -0.018 0.000 0.769 7 L CB -0.128 41.919 42.059 -0.020 0.000 0.908 7 L HN 0.173 nan 8.230 nan 0.000 0.438 8 Q N -0.638 119.153 119.800 -0.015 0.000 2.123 8 Q HA -0.200 4.140 4.340 -0.000 0.000 0.199 8 Q C 2.428 178.446 176.000 0.031 0.000 0.966 8 Q CA 1.703 57.481 55.803 -0.041 0.000 0.845 8 Q CB 0.054 28.810 28.738 0.029 0.000 0.907 8 Q HN 0.606 nan 8.270 nan 0.000 0.439 9 L N -0.490 120.803 121.223 0.117 0.000 2.109 9 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 9 L C 2.445 179.371 176.870 0.093 0.000 1.086 9 L CA 2.021 56.963 54.840 0.170 0.000 0.760 9 L CB -2.015 40.095 42.059 0.085 0.000 0.910 9 L HN 0.399 nan 8.230 nan 0.000 0.437 10 A N -0.482 122.353 122.820 0.025 0.000 1.902 10 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 10 A C 2.787 180.362 177.584 -0.015 0.000 1.181 10 A CA 2.182 54.218 52.037 -0.001 0.000 0.623 10 A CB -0.886 18.102 19.000 -0.021 0.000 0.818 10 A HN 1.223 nan 8.150 nan 0.000 0.443 11 A N -1.063 121.720 122.820 -0.061 0.000 1.898 11 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 11 A C 2.034 179.546 177.584 -0.119 0.000 1.181 11 A CA 1.507 53.478 52.037 -0.111 0.000 0.620 11 A CB -0.935 17.963 19.000 -0.171 0.000 0.819 11 A HN 0.631 nan 8.150 nan 0.000 0.442 12 H N -0.904 118.161 119.070 -0.009 0.000 2.289 12 H HA -0.166 4.390 4.556 -0.000 0.000 0.296 12 H C 2.092 177.416 175.328 -0.007 0.000 1.091 12 H CA 2.035 58.078 56.048 -0.007 0.000 1.274 12 H CB -0.629 29.128 29.762 -0.007 0.000 1.364 12 H HN 0.418 nan 8.280 nan 0.000 0.490 13 L N 1.091 122.386 121.223 0.121 0.000 2.093 13 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 13 L C 2.717 179.610 176.870 0.037 0.000 1.085 13 L CA 1.346 56.225 54.840 0.065 0.000 0.755 13 L CB -0.494 41.589 42.059 0.041 0.000 0.904 13 L HN 0.034 nan 8.230 nan 0.000 0.435 14 R N -1.239 119.273 120.500 0.020 0.000 2.073 14 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 14 R C 2.424 178.728 176.300 0.007 0.000 1.134 14 R CA 1.740 57.843 56.100 0.006 0.000 0.952 14 R CB -0.522 29.773 30.300 -0.008 0.000 0.850 14 R HN 0.428 nan 8.270 nan 0.000 0.433 15 S N 0.216 115.921 115.700 0.008 0.000 2.359 15 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 15 S C 1.883 176.497 174.600 0.023 0.000 1.035 15 S CA 1.610 59.817 58.200 0.010 0.000 1.018 15 S CB -0.068 63.139 63.200 0.012 0.000 0.876 15 S HN 0.436 nan 8.310 nan 0.000 0.448 16 Q N -0.156 119.668 119.800 0.041 0.000 2.050 16 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 16 Q C 2.271 178.289 176.000 0.031 0.000 0.980 16 Q CA 1.718 57.545 55.803 0.041 0.000 0.840 16 Q CB -0.284 28.482 28.738 0.047 0.000 0.898 16 Q HN 0.377 nan 8.270 nan 0.000 0.424 17 V N 0.567 120.497 119.914 0.026 0.000 2.307 17 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 17 V C 2.546 178.646 176.094 0.010 0.000 1.045 17 V CA 2.134 64.447 62.300 0.022 0.000 1.024 17 V CB -0.743 31.092 31.823 0.021 0.000 0.651 17 V HN 0.668 nan 8.190 nan 0.000 0.449 18 T N -3.414 111.140 114.554 -0.000 0.000 2.904 18 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 18 T C 1.774 176.455 174.700 -0.031 0.000 1.059 18 T CA 1.887 63.975 62.100 -0.020 0.000 1.137 18 T CB -0.529 68.323 68.868 -0.027 0.000 0.879 18 T HN 0.426 nan 8.240 nan 0.000 0.467 19 T N 2.214 116.758 114.554 -0.017 0.000 2.777 19 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 19 T C 1.742 176.432 174.700 -0.017 0.000 1.040 19 T CA 1.234 63.322 62.100 -0.019 0.000 1.141 19 T CB -0.494 68.374 68.868 0.000 0.000 0.868 19 T HN 0.246 nan 8.240 nan 0.000 0.444 20 L N 1.249 122.478 121.223 0.010 0.000 2.056 20 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 20 L C 2.441 179.310 176.870 -0.003 0.000 1.078 20 L CA 1.846 56.705 54.840 0.032 0.000 0.749 20 L CB -1.301 40.800 42.059 0.070 0.000 0.901 20 L HN 0.165 nan 8.230 nan 0.000 0.433 21 T N -0.392 114.153 114.554 -0.015 0.000 2.746 21 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 21 T C 1.962 176.604 174.700 -0.097 0.000 1.039 21 T CA 1.691 63.766 62.100 -0.041 0.000 1.142 21 T CB -0.292 68.554 68.868 -0.037 0.000 0.866 21 T HN 0.374 nan 8.240 nan 0.000 0.444 22 R N 0.849 121.284 120.500 -0.108 0.000 2.091 22 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 22 R C 2.521 178.721 176.300 -0.167 0.000 1.136 22 R CA 1.503 57.515 56.100 -0.146 0.000 0.959 22 R CB -0.134 30.093 30.300 -0.122 0.000 0.856 22 R HN 0.089 nan 8.270 nan 0.000 0.437 23 R N 0.748 121.146 120.500 -0.170 0.000 2.096 23 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 23 R C 2.120 178.166 176.300 -0.424 0.000 1.127 23 R CA 1.532 57.462 56.100 -0.283 0.000 0.968 23 R CB -0.646 29.502 30.300 -0.254 0.000 0.861 23 R HN 0.347 nan 8.270 nan 0.000 0.440 24 L N 0.017 121.067 121.223 -0.289 0.000 2.012 24 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 24 L C 2.608 179.361 176.870 -0.196 0.000 1.073 24 L CA 1.774 56.475 54.840 -0.232 0.000 0.748 24 L CB -0.453 41.569 42.059 -0.060 0.000 0.891 24 L HN 0.221 nan 8.230 nan 0.000 0.431 25 R N -0.265 120.140 120.500 -0.159 0.000 2.081 25 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 25 R C 2.393 178.606 176.300 -0.144 0.000 1.131 25 R CA 1.495 57.520 56.100 -0.126 0.000 0.960 25 R CB -0.448 29.764 30.300 -0.148 0.000 0.856 25 R HN 0.349 nan 8.270 nan 0.000 0.436 26 R N 1.242 121.628 120.500 -0.191 0.000 2.083 26 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 26 R C 1.563 177.741 176.300 -0.203 0.000 1.137 26 R CA 1.647 57.636 56.100 -0.184 0.000 0.951 26 R CB -0.018 30.160 30.300 -0.204 0.000 0.851 26 R HN 0.116 nan 8.270 nan 0.000 0.434 27 E N 0.037 120.051 120.200 -0.310 0.000 2.274 27 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 27 E C 0.967 177.484 176.600 -0.139 0.000 0.996 27 E CA 1.021 57.240 56.400 -0.301 0.000 0.840 27 E CB 0.212 29.567 29.700 -0.575 0.000 0.772 27 E HN 0.483 nan 8.360 nan 0.000 0.491 28 A N 0.617 123.374 122.820 -0.106 0.000 2.577 28 A HA 0.311 4.631 4.320 -0.000 0.000 0.280 28 A C 0.855 178.428 177.584 -0.019 0.000 1.331 28 A CA 0.184 52.196 52.037 -0.041 0.000 0.935 28 A CB -0.376 18.608 19.000 -0.027 0.000 1.082 28 A HN 0.125 nan 8.150 nan 0.000 0.525 29 Q N 0.234 120.021 119.800 -0.022 0.000 2.348 29 Q HA 0.721 5.061 4.340 -0.000 0.000 0.265 29 Q C -0.513 175.472 176.000 -0.024 0.000 0.998 29 Q CA -0.200 55.577 55.803 -0.043 0.000 0.831 29 Q CB 1.168 29.880 28.738 -0.042 0.000 1.251 29 Q HN 1.490 nan 8.270 nan 0.000 0.456 30 A N 2.888 125.692 122.820 -0.026 0.000 2.411 30 A HA 0.634 4.954 4.320 -0.000 0.000 0.285 30 A C -0.617 176.968 177.584 0.002 0.000 1.129 30 A CA -0.453 51.588 52.037 0.006 0.000 0.736 30 A CB 0.778 19.802 19.000 0.040 0.000 1.186 30 A HN 0.927 nan 8.150 nan 0.000 0.445 31 D N 3.155 123.561 120.400 0.010 0.000 2.362 31 D HA 0.177 4.817 4.640 -0.000 0.000 0.242 31 D C -1.849 174.483 176.300 0.053 0.000 1.132 31 D CA -1.413 52.592 54.000 0.009 0.000 0.907 31 D CB 0.758 41.561 40.800 0.005 0.000 1.195 31 D HN 0.138 nan 8.370 nan 0.000 0.429 32 P HA -0.122 nan 4.420 nan 0.000 0.220 32 P C 1.385 178.823 177.300 0.229 0.000 1.144 32 P CA 0.686 63.858 63.100 0.121 0.000 0.800 32 P CB 0.192 31.919 31.700 0.046 0.000 0.772 33 V N -0.788 119.197 119.914 0.118 0.000 2.488 33 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 33 V C 2.382 178.508 176.094 0.054 0.000 1.046 33 V CA 1.545 63.892 62.300 0.079 0.000 1.053 33 V CB -1.316 30.531 31.823 0.039 0.000 0.679 33 V HN 0.132 nan 8.190 nan 0.000 0.458 34 Q N -0.256 119.582 119.800 0.064 0.000 2.119 34 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 34 Q C 2.138 178.160 176.000 0.037 0.000 0.972 34 Q CA 1.886 57.711 55.803 0.036 0.000 0.847 34 Q CB -0.360 28.401 28.738 0.038 0.000 0.903 34 Q HN 0.738 nan 8.270 nan 0.000 0.433 35 F N 1.053 120.987 119.950 -0.027 0.000 2.091 35 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 35 F C 2.367 178.152 175.800 -0.026 0.000 1.103 35 F CA 1.753 59.735 58.000 -0.029 0.000 1.228 35 F CB -0.835 38.147 39.000 -0.031 0.000 0.984 35 F HN -0.021 nan 8.300 nan 0.000 0.477 36 S N 0.062 115.326 115.700 -0.726 0.000 2.374 36 S HA -0.302 4.168 4.470 -0.000 0.000 0.227 36 S C 1.968 176.333 174.600 -0.392 0.000 1.037 36 S CA 1.906 59.676 58.200 -0.717 0.000 1.024 36 S CB -0.602 62.397 63.200 -0.335 0.000 0.861 36 S HN 0.765 nan 8.310 nan 0.000 0.456 37 Q N -0.232 119.433 119.800 -0.224 0.000 2.119 37 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 37 Q C 2.244 178.164 176.000 -0.134 0.000 0.972 37 Q CA 1.233 56.954 55.803 -0.137 0.000 0.847 37 Q CB -0.366 28.325 28.738 -0.078 0.000 0.903 37 Q HN 0.489 nan 8.270 nan 0.000 0.433 38 L N 0.494 121.633 121.223 -0.140 0.000 2.093 38 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 38 L C 2.149 178.939 176.870 -0.134 0.000 1.085 38 L CA 1.076 55.853 54.840 -0.106 0.000 0.755 38 L CB -0.238 41.795 42.059 -0.044 0.000 0.904 38 L HN -0.032 nan 8.230 nan 0.000 0.435 39 V N -1.406 118.370 119.914 -0.230 0.000 2.343 39 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 39 V C 2.393 178.402 176.094 -0.142 0.000 1.051 39 V CA 1.703 63.878 62.300 -0.208 0.000 1.036 39 V CB -0.361 31.252 31.823 -0.351 0.000 0.654 39 V HN 0.312 nan 8.190 nan 0.000 0.451 40 V N -0.418 119.408 119.914 -0.147 0.000 2.379 40 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 40 V C 2.275 178.324 176.094 -0.076 0.000 1.044 40 V CA 1.653 63.892 62.300 -0.101 0.000 1.036 40 V CB -0.483 31.281 31.823 -0.097 0.000 0.664 40 V HN 0.428 nan 8.190 nan 0.000 0.453 41 L N 0.510 121.686 121.223 -0.079 0.000 2.012 41 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 41 L C 2.730 179.557 176.870 -0.072 0.000 1.073 41 L CA 1.964 56.764 54.840 -0.066 0.000 0.748 41 L CB -1.395 40.620 42.059 -0.073 0.000 0.891 41 L HN 0.477 nan 8.230 nan 0.000 0.431 42 G N -0.300 108.447 108.800 -0.088 0.000 2.505 42 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 42 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 42 G C 1.737 176.608 174.900 -0.048 0.000 1.145 42 G CA 1.059 46.111 45.100 -0.080 0.000 0.761 42 G HN 0.507 nan 8.290 nan 0.000 0.571 43 A N 0.574 123.367 122.820 -0.045 0.000 1.898 43 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 43 A C 2.418 179.991 177.584 -0.018 0.000 1.181 43 A CA 1.244 53.264 52.037 -0.029 0.000 0.620 43 A CB -0.333 18.646 19.000 -0.036 0.000 0.819 43 A HN 0.378 nan 8.150 nan 0.000 0.442 44 I N -0.004 120.554 120.570 -0.020 0.000 2.208 44 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 44 I C 2.249 178.373 176.117 0.012 0.000 1.097 44 I CA 2.039 63.336 61.300 -0.006 0.000 1.363 44 I CB -0.313 37.684 38.000 -0.006 0.000 1.051 44 I HN 0.504 nan 8.210 nan 0.000 0.413 45 D N 0.486 120.893 120.400 0.012 0.000 2.234 45 D HA -0.185 4.455 4.640 -0.000 0.000 0.205 45 D C 2.305 178.628 176.300 0.038 0.000 0.962 45 D CA 0.867 54.892 54.000 0.040 0.000 0.855 45 D CB -0.001 40.823 40.800 0.039 0.000 0.951 45 D HN 0.064 nan 8.370 nan 0.000 0.500 46 R N -0.265 120.246 120.500 0.017 0.000 2.115 46 R HA 0.092 4.432 4.340 -0.000 0.000 0.226 46 R C 1.575 177.886 176.300 0.018 0.000 1.100 46 R CA 0.639 56.751 56.100 0.019 0.000 0.980 46 R CB -0.016 30.289 30.300 0.008 0.000 0.875 46 R HN 0.275 nan 8.270 nan 0.000 0.445 47 L N -0.455 120.776 121.223 0.013 0.000 2.611 47 L HA 0.251 4.591 4.340 -0.000 0.000 0.229 47 L C 0.859 177.740 176.870 0.018 0.000 1.137 47 L CA 0.571 55.418 54.840 0.012 0.000 0.901 47 L CB 0.607 42.668 42.059 0.004 0.000 1.098 47 L HN 0.577 nan 8.230 nan 0.000 0.456 48 G N -0.555 108.261 108.800 0.026 0.000 2.179 48 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 48 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 48 G C 0.852 175.774 174.900 0.038 0.000 0.990 48 G CA -0.173 44.946 45.100 0.031 0.000 0.646 48 G HN 0.547 nan 8.290 nan 0.000 0.517 49 G N -1.763 107.060 108.800 0.039 0.000 2.143 49 G HA2 0.455 4.415 3.960 -0.000 0.000 0.249 49 G HA3 0.455 4.415 3.960 -0.000 0.000 0.249 49 G C 0.233 175.167 174.900 0.056 0.000 0.981 49 G CA 1.441 46.569 45.100 0.048 0.000 0.665 49 G HN 2.436 nan 8.290 nan 0.000 0.528 50 D N -1.591 118.838 120.400 0.049 0.000 2.318 50 D HA 0.740 5.380 4.640 -0.000 0.000 0.233 50 D C -0.071 176.245 176.300 0.027 0.000 1.348 50 D CA 0.365 54.405 54.000 0.066 0.000 0.983 50 D CB 0.841 41.707 40.800 0.109 0.000 1.416 50 D HN 1.782 nan 8.370 nan 0.000 0.558 51 V N -1.727 118.183 119.914 -0.007 0.000 3.181 51 V HA 0.971 5.091 4.120 -0.000 0.000 0.308 51 V C 0.359 176.425 176.094 -0.047 0.000 1.214 51 V CA -0.210 62.078 62.300 -0.020 0.000 1.053 51 V CB 1.452 33.267 31.823 -0.014 0.000 1.069 51 V HN 0.952 nan 8.190 nan 0.000 0.441 52 T N -1.009 113.522 114.554 -0.040 0.000 2.909 52 T HA 0.555 4.905 4.350 -0.000 0.000 0.286 52 T C -1.843 172.832 174.700 -0.042 0.000 1.002 52 T CA -1.592 60.479 62.100 -0.048 0.000 1.074 52 T CB 1.175 70.021 68.868 -0.037 0.000 0.984 52 T HN 0.605 nan 8.240 nan 0.000 0.495 53 P HA -0.204 nan 4.420 nan 0.000 0.217 53 P C 1.854 179.135 177.300 -0.031 0.000 1.148 53 P CA 1.552 64.629 63.100 -0.039 0.000 0.834 53 P CB -0.063 31.613 31.700 -0.040 0.000 0.783 54 S N -0.640 115.043 115.700 -0.028 0.000 2.357 54 S HA -0.155 4.315 4.470 -0.000 0.000 0.221 54 S C 1.894 176.482 174.600 -0.020 0.000 1.031 54 S CA 0.943 59.129 58.200 -0.022 0.000 0.982 54 S CB -1.207 61.981 63.200 -0.020 0.000 0.853 54 S HN 0.164 nan 8.310 nan 0.000 0.458 55 E N 1.473 121.661 120.200 -0.020 0.000 2.086 55 E HA -0.150 4.200 4.350 -0.000 0.000 0.200 55 E C 2.100 178.689 176.600 -0.018 0.000 1.012 55 E CA 1.547 57.937 56.400 -0.017 0.000 0.812 55 E CB -0.538 29.153 29.700 -0.015 0.000 0.743 55 E HN 0.486 nan 8.360 nan 0.000 0.453 56 L N 0.576 121.785 121.223 -0.023 0.000 1.944 56 L HA -0.300 4.040 4.340 -0.000 0.000 0.218 56 L C 2.664 179.519 176.870 -0.026 0.000 1.075 56 L CA 1.411 56.235 54.840 -0.027 0.000 0.767 56 L CB -0.660 41.379 42.059 -0.033 0.000 0.890 56 L HN 0.188 nan 8.230 nan 0.000 0.434 57 A N -0.231 122.574 122.820 -0.026 0.000 1.915 57 A HA -0.352 3.968 4.320 -0.000 0.000 0.220 57 A C 2.459 180.032 177.584 -0.018 0.000 1.198 57 A CA 2.561 54.584 52.037 -0.023 0.000 0.647 57 A CB -1.092 17.895 19.000 -0.021 0.000 0.825 57 A HN 0.543 nan 8.150 nan 0.000 0.456 58 A N -0.601 122.209 122.820 -0.016 0.000 1.892 58 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 58 A C 2.505 180.082 177.584 -0.011 0.000 1.188 58 A CA 2.610 54.639 52.037 -0.013 0.000 0.631 58 A CB -1.044 17.949 19.000 -0.012 0.000 0.822 58 A HN 1.283 nan 8.150 nan 0.000 0.447 59 A N -1.646 121.166 122.820 -0.013 0.000 2.016 59 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 59 A C 1.797 179.374 177.584 -0.012 0.000 1.162 59 A CA 1.348 53.378 52.037 -0.011 0.000 0.662 59 A CB -0.118 18.875 19.000 -0.011 0.000 0.812 59 A HN 0.380 nan 8.150 nan 0.000 0.450 60 E N -0.291 119.899 120.200 -0.018 0.000 2.476 60 E HA 0.095 4.445 4.350 -0.000 0.000 0.199 60 E C 0.060 176.650 176.600 -0.016 0.000 1.021 60 E CA -0.104 56.283 56.400 -0.022 0.000 0.907 60 E CB 0.044 29.721 29.700 -0.038 0.000 0.974 60 E HN 0.533 nan 8.360 nan 0.000 0.489 64 S N -0.177 115.513 115.700 -0.016 0.000 2.414 64 S HA -0.281 4.189 4.470 -0.000 0.000 0.241 64 S C 2.034 176.623 174.600 -0.019 0.000 1.079 64 S CA 2.584 60.773 58.200 -0.018 0.000 1.087 64 S CB -0.460 62.731 63.200 -0.015 0.000 0.927 64 S HN 1.373 nan 8.310 nan 0.000 0.456 65 S N 1.931 117.622 115.700 -0.016 0.000 2.362 65 S HA -0.035 4.435 4.470 -0.000 0.000 0.221 65 S C 2.432 177.021 174.600 -0.018 0.000 1.032 65 S CA 1.346 59.537 58.200 -0.016 0.000 0.973 65 S CB -1.465 61.728 63.200 -0.012 0.000 0.849 65 S HN 0.955 nan 8.310 nan 0.000 0.465 66 N N 1.321 120.010 118.700 -0.018 0.000 2.132 66 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 66 N C 1.761 177.253 175.510 -0.030 0.000 1.015 66 N CA 1.808 54.845 53.050 -0.022 0.000 0.864 66 N CB -0.868 37.606 38.487 -0.022 0.000 1.006 66 N HN 0.388 nan 8.380 nan 0.000 0.430 67 L N -0.415 120.789 121.223 -0.031 0.000 2.209 67 L HA 0.428 4.768 4.340 -0.000 0.000 0.207 67 L C 2.826 179.676 176.870 -0.034 0.000 1.094 67 L CA 1.572 56.390 54.840 -0.037 0.000 0.790 67 L CB -0.705 41.332 42.059 -0.036 0.000 0.932 67 L HN 0.437 nan 8.230 nan 0.000 0.447 68 A N -0.075 122.728 122.820 -0.028 0.000 1.940 68 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 68 A C 2.467 180.036 177.584 -0.024 0.000 1.176 68 A CA 1.867 53.889 52.037 -0.025 0.000 0.631 68 A CB -1.124 17.864 19.000 -0.021 0.000 0.814 68 A HN 0.556 nan 8.150 nan 0.000 0.446 69 A N -0.307 122.499 122.820 -0.023 0.000 1.883 69 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 69 A C 2.162 179.731 177.584 -0.026 0.000 1.186 69 A CA 1.683 53.707 52.037 -0.022 0.000 0.624 69 A CB -0.612 18.376 19.000 -0.021 0.000 0.822 69 A HN 0.487 nan 8.150 nan 0.000 0.444 70 L N -1.171 120.032 121.223 -0.034 0.000 2.179 70 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 70 L C 2.336 179.184 176.870 -0.036 0.000 1.096 70 L CA 0.190 55.006 54.840 -0.041 0.000 0.779 70 L CB -0.416 41.608 42.059 -0.058 0.000 0.922 70 L HN 0.238 nan 8.230 nan 0.000 0.443 71 L N 0.423 121.625 121.223 -0.034 0.000 2.017 71 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 71 L C 3.274 180.130 176.870 -0.024 0.000 1.073 71 L CA 2.312 57.133 54.840 -0.031 0.000 0.745 71 L CB -1.496 40.544 42.059 -0.033 0.000 0.894 71 L HN 0.216 nan 8.230 nan 0.000 0.432 72 R N 0.006 120.493 120.500 -0.021 0.000 2.115 72 R HA -0.258 4.082 4.340 -0.000 0.000 0.239 72 R C 2.237 178.529 176.300 -0.014 0.000 1.133 72 R CA 2.164 58.254 56.100 -0.016 0.000 0.935 72 R CB -1.573 28.718 30.300 -0.015 0.000 0.853 72 R HN 0.553 nan 8.270 nan 0.000 0.433 73 E N 0.069 120.259 120.200 -0.017 0.000 2.058 73 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 73 E C 2.215 178.806 176.600 -0.015 0.000 0.997 73 E CA 1.398 57.788 56.400 -0.016 0.000 0.801 73 E CB -0.174 29.514 29.700 -0.020 0.000 0.746 73 E HN 0.572 nan 8.360 nan 0.000 0.450 74 L N 0.053 121.265 121.223 -0.019 0.000 2.141 74 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 74 L C 2.829 179.694 176.870 -0.008 0.000 1.094 74 L CA 1.456 56.286 54.840 -0.017 0.000 0.763 74 L CB -0.602 41.444 42.059 -0.023 0.000 0.908 74 L HN 0.302 nan 8.230 nan 0.000 0.437 75 E N 0.640 120.835 120.200 -0.008 0.000 2.152 75 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 75 E C 2.455 179.056 176.600 0.000 0.000 0.983 75 E CA 1.445 57.844 56.400 -0.001 0.000 0.818 75 E CB -0.793 28.906 29.700 -0.002 0.000 0.758 75 E HN 0.580 nan 8.360 nan 0.000 0.467 76 R N 0.269 120.767 120.500 -0.002 0.000 2.066 76 R HA 0.177 4.517 4.340 -0.000 0.000 0.232 76 R C 2.878 179.178 176.300 0.001 0.000 1.131 76 R CA 1.612 57.712 56.100 -0.001 0.000 0.955 76 R CB -1.602 28.697 30.300 -0.003 0.000 0.851 76 R HN 0.618 nan 8.270 nan 0.000 0.432 77 G N -0.876 107.924 108.800 -0.001 0.000 2.679 77 G HA2 0.302 4.262 3.960 -0.000 0.000 0.212 77 G HA3 0.302 4.262 3.960 -0.000 0.000 0.212 77 G C 1.415 176.318 174.900 0.004 0.000 1.137 77 G CA 0.796 45.897 45.100 0.001 0.000 0.787 77 G HN 1.627 nan 8.290 nan 0.000 0.534 78 G N -0.210 108.593 108.800 0.005 0.000 2.221 78 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 78 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 78 G C 0.905 175.813 174.900 0.012 0.000 1.041 78 G CA 0.538 45.644 45.100 0.010 0.000 0.807 78 G HN 0.521 nan 8.290 nan 0.000 0.502 79 L N -0.825 120.403 121.223 0.008 0.000 2.513 79 L HA 0.434 4.774 4.340 -0.000 0.000 0.222 79 L C 1.521 178.399 176.870 0.013 0.000 1.096 79 L CA 0.535 55.381 54.840 0.010 0.000 0.857 79 L CB -0.125 41.934 42.059 0.001 0.000 1.026 79 L HN 0.590 nan 8.230 nan 0.000 0.469 80 I N -3.885 116.693 120.570 0.013 0.000 3.042 80 I HA 0.725 4.895 4.170 -0.000 0.000 0.310 80 I C -0.862 175.274 176.117 0.031 0.000 1.117 80 I CA -1.032 60.280 61.300 0.020 0.000 1.003 80 I CB 2.470 40.473 38.000 0.005 0.000 1.228 80 I HN -0.412 nan 8.210 nan 0.000 0.443 81 V N 2.945 122.891 119.914 0.054 0.000 2.789 81 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 81 V C -0.374 175.786 176.094 0.109 0.000 1.073 81 V CA -0.628 61.724 62.300 0.086 0.000 0.921 81 V CB 2.163 34.047 31.823 0.102 0.000 1.009 81 V HN 0.894 nan 8.190 nan 0.000 0.426 82 R N 3.371 123.932 120.500 0.102 0.000 2.919 82 R HA 0.827 5.167 4.340 -0.000 0.000 0.260 82 R C -1.115 175.279 176.300 0.156 0.000 1.067 82 R CA -0.753 55.346 56.100 -0.001 0.000 1.003 82 R CB 2.292 32.548 30.300 -0.074 0.000 1.192 82 R HN 0.935 nan 8.270 nan 0.000 0.488 83 H N -1.758 117.311 119.070 -0.002 0.000 2.888 83 H HA 0.573 5.129 4.556 -0.000 0.000 0.267 83 H C -1.406 173.922 175.328 -0.002 0.000 1.482 83 H CA -0.898 55.149 56.048 -0.001 0.000 1.165 83 H CB 0.794 30.556 29.762 -0.000 0.000 1.866 83 H HN 0.789 nan 8.280 nan 0.000 0.599 84 A N -0.340 122.544 122.820 0.107 0.000 2.256 84 A HA 0.641 4.961 4.320 -0.000 0.000 0.318 84 A C 0.098 177.711 177.584 0.047 0.000 1.103 84 A CA 0.408 52.468 52.037 0.037 0.000 0.860 84 A CB 0.109 19.132 19.000 0.038 0.000 1.182 84 A HN 0.971 nan 8.150 nan 0.000 0.501 92 T N -1.250 113.275 114.554 -0.048 0.000 3.032 92 T HA 0.734 5.084 4.350 -0.000 0.000 0.312 92 T C -0.619 174.000 174.700 -0.134 0.000 1.078 92 T CA -0.849 61.202 62.100 -0.083 0.000 1.028 92 T CB 1.915 70.740 68.868 -0.071 0.000 1.091 92 T HN 0.377 nan 8.240 nan 0.000 0.457 93 R N 1.111 121.459 120.500 -0.253 0.000 2.782 93 R HA 0.897 5.237 4.340 -0.000 0.000 0.258 93 R C -1.119 174.919 176.300 -0.437 0.000 1.055 93 R CA -1.069 54.829 56.100 -0.336 0.000 1.065 93 R CB 2.069 32.148 30.300 -0.368 0.000 1.172 93 R HN 0.485 nan 8.270 nan 0.000 0.510 94 V N 0.852 120.602 119.914 -0.273 0.000 2.808 94 V HA 0.359 4.478 4.120 -0.000 0.000 0.308 94 V C -0.735 175.347 176.094 -0.020 0.000 1.099 94 V CA -0.490 61.725 62.300 -0.142 0.000 0.920 94 V CB 2.164 33.940 31.823 -0.079 0.000 1.014 94 V HN 1.050 nan 8.190 nan 0.000 0.425 95 S N 4.567 120.311 115.700 0.073 0.000 2.661 95 S HA 0.792 5.262 4.470 -0.000 0.000 0.285 95 S C -0.870 173.770 174.600 0.067 0.000 1.138 95 S CA -0.961 57.295 58.200 0.093 0.000 0.855 95 S CB 1.573 64.863 63.200 0.151 0.000 1.136 95 S HN 0.509 nan 8.310 nan 0.000 0.484 96 L N 2.532 123.789 121.223 0.057 0.000 2.439 96 L HA 0.408 4.748 4.340 -0.000 0.000 0.269 96 L C 1.124 178.024 176.870 0.051 0.000 1.179 96 L CA -0.554 54.315 54.840 0.049 0.000 0.828 96 L CB 0.698 42.790 42.059 0.055 0.000 1.106 96 L HN 0.967 nan 8.230 nan 0.000 0.467 97 S N 0.114 115.840 115.700 0.042 0.000 2.686 97 S HA 0.188 4.658 4.470 -0.000 0.000 0.270 97 S C 1.094 175.719 174.600 0.042 0.000 1.194 97 S CA -0.242 57.980 58.200 0.037 0.000 0.990 97 S CB 1.340 64.558 63.200 0.029 0.000 1.029 97 S HN 0.655 nan 8.310 nan 0.000 0.560 98 S N 0.153 115.874 115.700 0.035 0.000 2.402 98 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 98 S C 1.719 176.346 174.600 0.045 0.000 1.021 98 S CA 0.917 59.141 58.200 0.039 0.000 0.974 98 S CB -0.745 62.470 63.200 0.025 0.000 0.800 98 S HN 0.707 nan 8.310 nan 0.000 0.484 99 E N 1.275 121.496 120.200 0.036 0.000 2.072 99 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 99 E C 2.416 179.039 176.600 0.038 0.000 0.985 99 E CA 0.837 57.257 56.400 0.034 0.000 0.801 99 E CB -1.393 28.321 29.700 0.023 0.000 0.750 99 E HN 0.792 nan 8.360 nan 0.000 0.452 100 G N 0.606 109.427 108.800 0.035 0.000 2.418 100 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 100 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 100 G C 1.665 176.597 174.900 0.053 0.000 1.158 100 G CA 0.974 46.092 45.100 0.030 0.000 0.771 100 G HN 0.293 nan 8.290 nan 0.000 0.545 101 R N -0.178 120.378 120.500 0.095 0.000 2.091 101 R HA -0.033 4.307 4.340 -0.000 0.000 0.238 101 R C 2.667 179.115 176.300 0.246 0.000 1.136 101 R CA 1.473 57.692 56.100 0.198 0.000 0.959 101 R CB -0.236 30.173 30.300 0.182 0.000 0.856 101 R HN 0.387 nan 8.270 nan 0.000 0.437 102 R N 0.610 121.195 120.500 0.142 0.000 2.066 102 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 102 R C 1.858 178.215 176.300 0.095 0.000 1.131 102 R CA 1.607 57.781 56.100 0.123 0.000 0.955 102 R CB -0.313 30.030 30.300 0.071 0.000 0.851 102 R HN 0.248 nan 8.270 nan 0.000 0.432 103 N N 0.582 119.313 118.700 0.053 0.000 2.061 103 N HA -0.208 4.532 4.740 -0.000 0.000 0.193 103 N C 1.836 177.340 175.510 -0.009 0.000 1.030 103 N CA 1.634 54.696 53.050 0.021 0.000 0.856 103 N CB -0.115 38.375 38.487 0.005 0.000 1.023 103 N HN 0.190 nan 8.380 nan 0.000 0.424 104 L N 0.398 121.592 121.223 -0.049 0.000 2.005 104 L HA -0.125 4.214 4.340 -0.000 0.000 0.207 104 L C 1.744 178.449 176.870 -0.275 0.000 1.072 104 L CA 1.632 56.354 54.840 -0.197 0.000 0.744 104 L CB -0.915 40.961 42.059 -0.307 0.000 0.895 104 L HN 0.146 nan 8.230 nan 0.000 0.433 105 Y N -0.325 119.986 120.300 0.018 0.000 2.314 105 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 105 Y C 2.457 178.371 175.900 0.023 0.000 1.129 105 Y CA 1.085 59.198 58.100 0.021 0.000 1.201 105 Y CB -0.919 37.551 38.460 0.018 0.000 0.999 105 Y HN 0.276 nan 8.280 nan 0.000 0.541 106 G N 0.136 109.015 108.800 0.132 0.000 2.418 106 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 106 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 106 G C 1.686 176.616 174.900 0.050 0.000 1.158 106 G CA 1.076 46.226 45.100 0.083 0.000 0.771 106 G HN 0.344 nan 8.290 nan 0.000 0.545 107 N N 0.939 119.651 118.700 0.020 0.000 2.069 107 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 107 N C 2.353 177.874 175.510 0.017 0.000 1.031 107 N CA 1.048 54.103 53.050 0.009 0.000 0.852 107 N CB -0.272 38.208 38.487 -0.011 0.000 1.018 107 N HN 0.266 nan 8.380 nan 0.000 0.423 108 R N 0.218 120.722 120.500 0.006 0.000 2.105 108 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 108 R C 2.251 178.594 176.300 0.073 0.000 1.135 108 R CA 1.456 57.577 56.100 0.035 0.000 0.967 108 R CB -0.247 30.069 30.300 0.026 0.000 0.861 108 R HN 0.288 nan 8.270 nan 0.000 0.442 109 A N 0.641 123.513 122.820 0.085 0.000 1.897 109 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 109 A C 2.167 179.802 177.584 0.085 0.000 1.181 109 A CA 1.132 53.222 52.037 0.088 0.000 0.620 109 A CB -0.174 18.880 19.000 0.089 0.000 0.821 109 A HN 0.065 nan 8.150 nan 0.000 0.443 110 K N -0.257 120.189 120.400 0.078 0.000 2.032 110 K HA -0.130 4.189 4.320 -0.000 0.000 0.209 110 K C 2.283 178.955 176.600 0.121 0.000 1.048 110 K CA 1.797 58.135 56.287 0.086 0.000 0.927 110 K CB -0.582 31.952 32.500 0.056 0.000 0.712 110 K HN 0.694 nan 8.250 nan 0.000 0.441 111 R N 0.375 120.936 120.500 0.102 0.000 2.081 111 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 111 R C 2.579 178.999 176.300 0.200 0.000 1.131 111 R CA 1.832 58.014 56.100 0.138 0.000 0.960 111 R CB -0.228 30.123 30.300 0.087 0.000 0.856 111 R HN 0.505 nan 8.270 nan 0.000 0.436 112 E N 0.612 120.895 120.200 0.139 0.000 2.047 112 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 112 E C 1.947 178.614 176.600 0.110 0.000 0.987 112 E CA 1.203 57.673 56.400 0.115 0.000 0.799 112 E CB 0.018 29.769 29.700 0.085 0.000 0.752 112 E HN 0.390 nan 8.360 nan 0.000 0.449 113 E N 0.130 120.396 120.200 0.111 0.000 2.085 113 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 113 E C 1.672 178.345 176.600 0.122 0.000 0.994 113 E CA 1.196 57.652 56.400 0.093 0.000 0.801 113 E CB -0.212 29.541 29.700 0.089 0.000 0.743 113 E HN 0.351 nan 8.360 nan 0.000 0.453 114 W N 0.752 122.061 121.300 0.016 0.000 2.363 114 W HA -0.163 4.497 4.660 -0.000 0.000 0.296 114 W C 1.839 178.370 176.519 0.019 0.000 1.212 114 W CA 0.722 58.077 57.345 0.016 0.000 1.260 114 W CB -0.081 29.387 29.460 0.014 0.000 1.131 114 W HN 0.073 nan 8.180 nan 0.000 0.530 115 L N 0.174 121.496 121.223 0.165 0.000 2.056 115 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 115 L C 2.421 179.204 176.870 -0.144 0.000 1.078 115 L CA 1.720 56.544 54.840 -0.027 0.000 0.749 115 L CB -1.405 40.738 42.059 0.141 0.000 0.901 115 L HN -0.060 nan 8.230 nan 0.000 0.433 116 V N 0.220 120.093 119.914 -0.069 0.000 2.250 116 V HA -0.417 3.702 4.120 -0.000 0.000 0.250 116 V C 3.162 179.190 176.094 -0.111 0.000 1.060 116 V CA 2.785 65.043 62.300 -0.070 0.000 1.030 116 V CB -1.211 30.585 31.823 -0.045 0.000 0.643 116 V HN 0.622 nan 8.190 nan 0.000 0.445 117 R N -0.129 120.271 120.500 -0.167 0.000 2.094 117 R HA 0.019 4.359 4.340 -0.000 0.000 0.239 117 R C 1.642 177.783 176.300 -0.264 0.000 1.137 117 R CA 1.696 57.682 56.100 -0.190 0.000 0.943 117 R CB -1.382 28.780 30.300 -0.229 0.000 0.850 117 R HN 0.754 nan 8.270 nan 0.000 0.433 121 A N 0.303 123.069 122.820 -0.089 0.000 1.874 121 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 121 A C 2.129 179.641 177.584 -0.120 0.000 1.189 121 A CA 1.365 53.334 52.037 -0.114 0.000 0.615 121 A CB -0.853 18.100 19.000 -0.079 0.000 0.830 121 A HN 0.749 nan 8.150 nan 0.000 0.443 122 C N -1.807 117.426 119.300 -0.111 0.000 2.906 122 C HA 0.701 5.161 4.460 -0.000 0.000 0.274 122 C C 0.434 175.376 174.990 -0.079 0.000 1.257 122 C CA -0.871 58.097 59.018 -0.084 0.000 1.695 122 C CB -1.692 26.009 27.740 -0.065 0.000 1.958 122 C HN 0.309 nan 8.230 nan 0.000 0.619 123 L N 2.354 123.520 121.223 -0.094 0.000 2.354 123 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 123 L C -0.520 176.295 176.870 -0.091 0.000 1.005 123 L CA -0.409 54.387 54.840 -0.074 0.000 0.819 123 L CB 1.856 43.881 42.059 -0.057 0.000 1.311 123 L HN 0.254 nan 8.230 nan 0.000 0.423 124 D N -0.149 120.209 120.400 -0.071 0.000 2.478 124 D HA 0.029 4.669 4.640 -0.000 0.000 0.269 124 D C 0.666 176.937 176.300 -0.050 0.000 1.232 124 D CA -0.498 53.459 54.000 -0.071 0.000 1.059 124 D CB 0.711 41.477 40.800 -0.057 0.000 1.104 124 D HN 0.620 nan 8.370 nan 0.000 0.566 125 E N -0.877 119.299 120.200 -0.040 0.000 2.106 125 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 125 E C 1.651 178.243 176.600 -0.014 0.000 0.984 125 E CA 1.391 57.778 56.400 -0.022 0.000 0.806 125 E CB 0.018 29.709 29.700 -0.016 0.000 0.750 125 E HN 0.479 nan 8.360 nan 0.000 0.458 126 S N -0.596 115.093 115.700 -0.018 0.000 2.470 126 S HA -0.020 4.450 4.470 -0.000 0.000 0.225 126 S C 1.629 176.221 174.600 -0.014 0.000 1.006 126 S CA 0.489 58.681 58.200 -0.013 0.000 0.934 126 S CB 0.054 63.246 63.200 -0.014 0.000 0.778 126 S HN 0.246 nan 8.310 nan 0.000 0.517 127 E N 1.341 121.530 120.200 -0.019 0.000 2.072 127 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 127 E C 2.420 179.012 176.600 -0.013 0.000 0.982 127 E CA 0.696 57.085 56.400 -0.018 0.000 0.803 127 E CB -0.085 29.600 29.700 -0.025 0.000 0.755 127 E HN 0.490 nan 8.360 nan 0.000 0.453 128 R N 0.480 120.971 120.500 -0.014 0.000 2.127 128 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 128 R C 2.273 178.573 176.300 -0.000 0.000 1.134 128 R CA 1.156 57.253 56.100 -0.005 0.000 0.975 128 R CB -0.286 30.014 30.300 -0.000 0.000 0.865 128 R HN 0.107 nan 8.270 nan 0.000 0.447 129 A N 1.090 123.909 122.820 -0.002 0.000 1.968 129 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 129 A C 2.048 179.632 177.584 0.000 0.000 1.169 129 A CA 0.768 52.806 52.037 0.001 0.000 0.638 129 A CB -0.283 18.717 19.000 -0.001 0.000 0.812 129 A HN 0.225 nan 8.150 nan 0.000 0.446 130 L N -0.124 121.097 121.223 -0.002 0.000 2.056 130 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 130 L C 2.185 179.055 176.870 0.001 0.000 1.078 130 L CA 1.644 56.482 54.840 -0.002 0.000 0.749 130 L CB -0.614 41.441 42.059 -0.006 0.000 0.901 130 L HN 0.382 nan 8.230 nan 0.000 0.433 131 L N -0.494 120.731 121.223 0.002 0.000 2.046 131 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 131 L C 2.694 179.571 176.870 0.011 0.000 1.077 131 L CA 1.183 56.028 54.840 0.008 0.000 0.747 131 L CB -0.980 41.084 42.059 0.009 0.000 0.896 131 L HN 0.400 nan 8.230 nan 0.000 0.432 132 A N 0.069 122.895 122.820 0.009 0.000 1.908 132 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 132 A C 2.524 180.114 177.584 0.011 0.000 1.181 132 A CA 1.877 53.921 52.037 0.011 0.000 0.627 132 A CB -0.676 18.330 19.000 0.010 0.000 0.818 132 A HN 0.416 nan 8.150 nan 0.000 0.445 133 A N -0.239 122.586 122.820 0.008 0.000 1.873 133 A HA 0.212 4.532 4.320 -0.000 0.000 0.215 133 A C 2.514 180.102 177.584 0.008 0.000 1.186 133 A CA 2.009 54.050 52.037 0.007 0.000 0.616 133 A CB -1.075 17.927 19.000 0.004 0.000 0.823 133 A HN 1.097 nan 8.150 nan 0.000 0.442 134 A N -0.390 122.434 122.820 0.007 0.000 1.972 134 A HA 0.150 4.470 4.320 -0.000 0.000 0.219 134 A C 2.363 179.954 177.584 0.012 0.000 1.169 134 A CA 1.828 53.870 52.037 0.008 0.000 0.635 134 A CB -1.404 17.599 19.000 0.006 0.000 0.810 134 A HN 0.749 nan 8.150 nan 0.000 0.446 135 G N 0.676 109.485 108.800 0.015 0.000 2.586 135 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 135 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 135 G C -0.260 174.652 174.900 0.021 0.000 1.216 135 G CA 1.393 46.504 45.100 0.020 0.000 0.786 135 G HN 0.506 nan 8.290 nan 0.000 0.583 136 P HA -0.024 nan 4.420 nan 0.000 0.222 136 P C 1.790 179.103 177.300 0.022 0.000 1.142 136 P CA 0.696 63.809 63.100 0.021 0.000 0.788 136 P CB -0.103 31.609 31.700 0.019 0.000 0.767 137 L N -2.044 119.190 121.223 0.018 0.000 2.270 137 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 137 L C 2.259 179.139 176.870 0.016 0.000 1.104 137 L CA 0.721 55.570 54.840 0.015 0.000 0.804 137 L CB -0.736 41.328 42.059 0.008 0.000 0.937 137 L HN -0.036 nan 8.230 nan 0.000 0.450 138 L N -0.737 120.498 121.223 0.019 0.000 2.093 138 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 138 L C 2.583 179.471 176.870 0.030 0.000 1.085 138 L CA 1.244 56.097 54.840 0.022 0.000 0.755 138 L CB -1.047 41.026 42.059 0.024 0.000 0.904 138 L HN 0.221 nan 8.230 nan 0.000 0.435 139 T N -0.697 113.877 114.554 0.032 0.000 2.746 139 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 139 T C 2.084 176.811 174.700 0.046 0.000 1.039 139 T CA 1.399 63.522 62.100 0.038 0.000 1.142 139 T CB -0.174 68.714 68.868 0.034 0.000 0.866 139 T HN 0.218 nan 8.240 nan 0.000 0.444 140 R N 0.243 120.770 120.500 0.045 0.000 2.092 140 R HA 0.076 4.416 4.340 -0.000 0.000 0.231 140 R C 2.299 178.647 176.300 0.081 0.000 1.119 140 R CA 0.984 57.120 56.100 0.059 0.000 0.970 140 R CB -0.324 30.004 30.300 0.046 0.000 0.864 140 R HN 0.356 nan 8.270 nan 0.000 0.440 141 L N -0.488 120.767 121.223 0.053 0.000 2.072 141 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 141 L C 2.497 179.425 176.870 0.097 0.000 1.079 141 L CA 1.083 55.950 54.840 0.044 0.000 0.752 141 L CB -0.459 41.596 42.059 -0.006 0.000 0.906 141 L HN 0.249 nan 8.230 nan 0.000 0.436 142 A N -0.577 122.289 122.820 0.076 0.000 2.076 142 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 142 A C 2.082 179.724 177.584 0.096 0.000 1.160 142 A CA 1.450 53.535 52.037 0.081 0.000 0.653 142 A CB -0.339 18.695 19.000 0.057 0.000 0.801 142 A HN 0.536 nan 8.150 nan 0.000 0.455 143 Q N -1.897 117.968 119.800 0.107 0.000 2.319 143 Q HA 0.221 4.561 4.340 -0.000 0.000 0.202 143 Q C -0.124 175.949 176.000 0.123 0.000 0.896 143 Q CA -0.584 55.275 55.803 0.092 0.000 0.942 143 Q CB 0.183 28.963 28.738 0.069 0.000 1.083 143 Q HN 0.680 nan 8.270 nan 0.000 0.510 144 F N 1.957 121.914 119.950 0.010 0.000 2.543 144 F HA 0.301 4.828 4.527 -0.000 0.000 0.375 144 F C 0.212 176.017 175.800 0.008 0.000 1.075 144 F CA 0.350 58.355 58.000 0.009 0.000 1.225 144 F CB 0.146 39.151 39.000 0.009 0.000 1.099 144 F HN -0.038 nan 8.300 nan 0.000 0.561 145 E N 0.000 119.789 120.200 -0.686 0.000 2.725 145 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 145 E CA 0.000 56.031 56.400 -0.614 0.000 0.976 145 E CB 0.000 29.546 29.700 -0.256 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440