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 2pr6_1_A DATA FIRST_RESID 20 DATA SEQUENCE LDHVRVGVVI TDPALEDNPI VYVNQGFVQM TGYETEEILG KNCRFLQGKH DATA SEQUENCE TDPAEVDNIR TALQNKEPVT VQIQNYKKDG TMFWNELNID PMEIEDKTYF DATA SEQUENCE VGIQNDITKQ KEYEKLLEDS LTEITALS 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.620 176.870 -0.416 0.000 1.165 20 L CA 0.000 54.675 54.840 -0.276 0.000 0.813 20 L CB 0.000 41.843 42.059 -0.360 0.000 0.961 21 D N 0.930 121.126 120.400 -0.340 0.000 2.424 21 D HA 0.223 4.862 4.640 -0.001 0.000 0.244 21 D C -0.537 175.465 176.300 -0.498 0.000 1.134 21 D CA 0.339 54.176 54.000 -0.271 0.000 0.881 21 D CB 0.693 41.435 40.800 -0.096 0.000 1.191 21 D HN 0.425 nan 8.370 nan 0.000 0.445 22 H N 0.538 119.617 119.070 0.016 0.000 2.597 22 H HA 0.269 4.824 4.556 -0.001 0.000 0.225 22 H C -0.343 174.990 175.328 0.008 0.000 1.422 22 H CA -0.327 55.726 56.048 0.008 0.000 1.335 22 H CB 0.424 30.188 29.762 0.003 0.000 1.783 22 H HN 0.196 nan 8.280 nan 0.000 0.513 23 V N -1.585 118.381 119.914 0.086 0.000 3.102 23 V HA 0.635 4.755 4.120 -0.001 0.000 0.312 23 V C 0.320 176.446 176.094 0.052 0.000 1.135 23 V CA -1.319 61.014 62.300 0.055 0.000 1.022 23 V CB 2.721 34.557 31.823 0.021 0.000 1.056 23 V HN 0.179 nan 8.190 nan 0.000 0.436 24 R N 0.931 121.459 120.500 0.046 0.000 2.641 24 R HA 0.550 4.890 4.340 -0.001 0.000 0.269 24 R C -0.099 176.237 176.300 0.060 0.000 1.074 24 R CA -0.045 56.086 56.100 0.051 0.000 1.133 24 R CB 1.367 31.696 30.300 0.049 0.000 1.029 24 R HN 0.964 nan 8.270 nan 0.000 0.488 25 V N -0.647 119.302 119.914 0.058 0.000 2.686 25 V HA 0.556 4.676 4.120 -0.001 0.000 0.295 25 V C 0.546 176.679 176.094 0.066 0.000 1.057 25 V CA -0.637 61.698 62.300 0.059 0.000 1.012 25 V CB 1.330 33.176 31.823 0.037 0.000 1.006 25 V HN 0.795 nan 8.190 nan 0.000 0.477 26 G N 2.539 111.372 108.800 0.054 0.000 2.395 26 G HA2 0.563 4.523 3.960 -0.001 0.000 0.283 26 G HA3 0.563 4.523 3.960 -0.001 0.000 0.283 26 G C -0.867 173.934 174.900 -0.166 0.000 1.178 26 G CA -0.518 44.575 45.100 -0.011 0.000 0.837 26 G HN 1.036 nan 8.290 nan 0.000 0.518 27 V N 1.899 121.750 119.914 -0.104 0.000 2.588 27 V HA 0.557 4.677 4.120 -0.001 0.000 0.304 27 V C -0.431 175.627 176.094 -0.061 0.000 1.042 27 V CA -0.622 61.647 62.300 -0.052 0.000 0.877 27 V CB 1.892 33.786 31.823 0.118 0.000 0.996 27 V HN 0.565 nan 8.190 nan 0.000 0.425 28 V N 5.731 125.618 119.914 -0.045 0.000 2.789 28 V HA 0.595 4.714 4.120 -0.001 0.000 0.311 28 V C -0.661 175.523 176.094 0.149 0.000 1.073 28 V CA -0.487 61.832 62.300 0.032 0.000 0.921 28 V CB 2.292 34.090 31.823 -0.042 0.000 1.009 28 V HN 0.713 nan 8.190 nan 0.000 0.426 29 I N 3.436 124.142 120.570 0.227 0.000 2.509 29 I HA 0.599 4.768 4.170 -0.001 0.000 0.293 29 I C 0.103 176.350 176.117 0.218 0.000 1.020 29 I CA -0.313 61.109 61.300 0.205 0.000 1.088 29 I CB 2.449 40.532 38.000 0.138 0.000 1.267 29 I HN 0.764 nan 8.210 nan 0.000 0.430 30 T N 0.192 114.906 114.554 0.267 0.000 2.942 30 T HA 0.448 4.798 4.350 -0.001 0.000 0.289 30 T C -0.914 174.001 174.700 0.358 0.000 1.044 30 T CA -0.751 61.517 62.100 0.281 0.000 1.023 30 T CB 2.221 71.246 68.868 0.262 0.000 1.123 30 T HN 0.455 nan 8.240 nan 0.000 0.512 31 D N 2.026 122.595 120.400 0.282 0.000 2.461 31 D HA 0.359 4.999 4.640 -0.001 0.000 0.240 31 D C -1.649 174.720 176.300 0.115 0.000 1.094 31 D CA -2.580 51.547 54.000 0.211 0.000 0.868 31 D CB 1.832 42.760 40.800 0.214 0.000 1.062 31 D HN 0.268 nan 8.370 nan 0.000 0.530 32 P HA 0.031 nan 4.420 nan 0.000 0.237 32 P C 0.859 178.182 177.300 0.038 0.000 1.178 32 P CA 0.208 63.385 63.100 0.129 0.000 0.766 32 P CB 0.390 32.219 31.700 0.215 0.000 0.876 33 A N -0.289 122.511 122.820 -0.033 0.000 2.067 33 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 33 A C 1.364 178.946 177.584 -0.004 0.000 1.156 33 A CA 0.401 52.415 52.037 -0.039 0.000 0.683 33 A CB -0.763 18.182 19.000 -0.092 0.000 0.808 33 A HN 0.161 nan 8.150 nan 0.000 0.455 34 L N -0.123 121.111 121.223 0.019 0.000 2.421 34 L HA 0.250 4.589 4.340 -0.001 0.000 0.263 34 L C 0.647 177.539 176.870 0.037 0.000 1.122 34 L CA -0.651 54.208 54.840 0.031 0.000 0.804 34 L CB 0.737 42.824 42.059 0.046 0.000 1.150 34 L HN 0.339 nan 8.230 nan 0.000 0.457 35 E N 1.292 121.510 120.200 0.030 0.000 2.480 35 E HA -0.137 4.213 4.350 -0.001 0.000 0.258 35 E C -0.143 176.479 176.600 0.036 0.000 0.984 35 E CA 0.120 56.537 56.400 0.029 0.000 0.930 35 E CB 0.252 29.964 29.700 0.020 0.000 0.936 35 E HN 0.626 nan 8.360 nan 0.000 0.466 36 D N 3.444 123.867 120.400 0.039 0.000 2.945 36 D HA -0.300 4.340 4.640 -0.001 0.000 0.225 36 D C -0.401 175.936 176.300 0.061 0.000 1.158 36 D CA 1.379 55.405 54.000 0.043 0.000 0.805 36 D CB -1.548 39.272 40.800 0.033 0.000 1.098 36 D HN 0.787 nan 8.370 nan 0.000 0.426 37 N N -1.645 117.101 118.700 0.078 0.000 2.667 37 N HA -0.140 4.600 4.740 -0.001 0.000 0.263 37 N C -2.471 173.108 175.510 0.115 0.000 1.038 37 N CA 1.027 54.146 53.050 0.115 0.000 0.749 37 N CB 0.022 38.587 38.487 0.130 0.000 0.892 37 N HN 0.330 nan 8.380 nan 0.000 0.546 38 P HA 0.136 nan 4.420 nan 0.000 0.274 38 P C 0.445 177.818 177.300 0.123 0.000 1.237 38 P CA -0.168 62.987 63.100 0.091 0.000 0.793 38 P CB 0.612 32.351 31.700 0.066 0.000 0.977 39 I N 1.704 122.345 120.570 0.117 0.000 2.533 39 I HA -0.028 4.142 4.170 -0.001 0.000 0.284 39 I C 1.677 177.865 176.117 0.120 0.000 1.109 39 I CA 0.056 61.437 61.300 0.135 0.000 1.412 39 I CB 0.744 38.830 38.000 0.143 0.000 1.396 39 I HN 0.196 nan 8.210 nan 0.000 0.543 40 V N 3.928 123.932 119.914 0.150 0.000 3.645 40 V HA 0.257 4.377 4.120 -0.001 0.000 0.275 40 V C -0.233 175.976 176.094 0.191 0.000 1.356 40 V CA -0.022 62.365 62.300 0.146 0.000 1.051 40 V CB -0.359 31.556 31.823 0.154 0.000 0.828 40 V HN 0.686 nan 8.190 nan 0.000 0.441 41 Y N -0.339 119.993 120.300 0.053 0.000 2.479 41 Y HA 0.747 5.297 4.550 -0.001 0.000 0.338 41 Y C -1.532 174.415 175.900 0.078 0.000 1.055 41 Y CA -1.109 57.017 58.100 0.044 0.000 1.023 41 Y CB 2.211 40.674 38.460 0.005 0.000 1.287 41 Y HN -0.040 nan 8.280 nan 0.000 0.447 42 V N 7.119 126.553 119.914 -0.800 0.000 2.808 42 V HA 0.510 4.629 4.120 -0.001 0.000 0.308 42 V C -1.485 174.117 176.094 -0.820 0.000 1.099 42 V CA -0.606 61.333 62.300 -0.603 0.000 0.920 42 V CB 1.727 33.507 31.823 -0.071 0.000 1.014 42 V HN 0.994 nan 8.190 nan 0.000 0.425 43 N N 5.269 123.671 118.700 -0.496 0.000 2.447 43 N HA 0.281 5.020 4.740 -0.001 0.000 0.271 43 N C 0.457 175.950 175.510 -0.028 0.000 1.226 43 N CA -0.444 52.484 53.050 -0.203 0.000 0.980 43 N CB 0.690 39.200 38.487 0.038 0.000 1.206 43 N HN 0.545 nan 8.380 nan 0.000 0.558 44 Q N -0.246 119.568 119.800 0.023 0.000 2.172 44 Q HA 0.029 4.369 4.340 -0.001 0.000 0.200 44 Q C 1.807 177.842 176.000 0.058 0.000 0.964 44 Q CA 1.520 57.345 55.803 0.036 0.000 0.855 44 Q CB -0.991 27.768 28.738 0.035 0.000 0.918 44 Q HN 0.901 nan 8.270 nan 0.000 0.444 45 G N 0.181 109.028 108.800 0.078 0.000 2.505 45 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 45 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 45 G C 1.214 176.212 174.900 0.162 0.000 1.145 45 G CA 0.662 45.820 45.100 0.097 0.000 0.761 45 G HN 0.314 nan 8.290 nan 0.000 0.571 46 F N 0.904 120.842 119.950 -0.021 0.000 2.234 46 F HA 0.078 4.605 4.527 -0.001 0.000 0.296 46 F C 2.765 178.568 175.800 0.006 0.000 1.089 46 F CA 0.122 58.116 58.000 -0.011 0.000 1.343 46 F CB -0.372 38.631 39.000 0.006 0.000 1.040 46 F HN 0.005 nan 8.300 nan 0.000 0.498 47 V N 0.128 120.074 119.914 0.054 0.000 2.287 47 V HA -0.365 3.755 4.120 -0.001 0.000 0.248 47 V C 2.300 178.360 176.094 -0.058 0.000 1.053 47 V CA 2.292 64.586 62.300 -0.009 0.000 1.027 47 V CB -0.825 31.008 31.823 0.017 0.000 0.646 47 V HN 0.329 nan 8.190 nan 0.000 0.447 48 Q N -1.065 118.712 119.800 -0.038 0.000 2.050 48 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 48 Q C 2.275 178.197 176.000 -0.131 0.000 0.980 48 Q CA 2.087 57.853 55.803 -0.062 0.000 0.840 48 Q CB -0.253 28.469 28.738 -0.027 0.000 0.898 48 Q HN 0.614 nan 8.270 nan 0.000 0.424 49 M N 0.250 119.752 119.600 -0.162 0.000 2.132 49 M HA -0.144 4.336 4.480 -0.001 0.000 0.263 49 M C 1.902 177.889 176.300 -0.521 0.000 1.065 49 M CA 1.880 56.984 55.300 -0.326 0.000 1.122 49 M CB 0.041 32.499 32.600 -0.236 0.000 1.365 49 M HN 0.323 nan 8.290 nan 0.000 0.411 50 T N -4.021 110.265 114.554 -0.446 0.000 3.037 50 T HA 0.302 4.652 4.350 -0.001 0.000 0.252 50 T C 1.414 176.007 174.700 -0.178 0.000 1.073 50 T CA 0.705 62.612 62.100 -0.322 0.000 1.091 50 T CB 0.174 68.852 68.868 -0.317 0.000 0.935 50 T HN 0.624 nan 8.240 nan 0.000 0.488 51 G N 0.530 109.210 108.800 -0.201 0.000 2.159 51 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.256 51 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.256 51 G C -0.206 174.501 174.900 -0.323 0.000 0.977 51 G CA 0.188 45.136 45.100 -0.254 0.000 0.652 51 G HN 0.642 nan 8.290 nan 0.000 0.531 52 Y N 1.071 121.345 120.300 -0.042 0.000 2.342 52 Y HA 0.603 5.152 4.550 -0.001 0.000 0.334 52 Y C 0.776 176.666 175.900 -0.016 0.000 1.067 52 Y CA -1.072 57.031 58.100 0.006 0.000 1.128 52 Y CB 0.973 39.488 38.460 0.093 0.000 1.200 52 Y HN 0.031 nan 8.280 nan 0.000 0.464 53 E N 0.334 120.617 120.200 0.139 0.000 2.371 53 E HA 0.028 4.378 4.350 -0.001 0.000 0.257 53 E C 1.198 177.842 176.600 0.073 0.000 1.134 53 E CA 0.469 56.913 56.400 0.073 0.000 0.919 53 E CB 0.791 30.516 29.700 0.042 0.000 1.025 53 E HN 0.829 nan 8.360 nan 0.000 0.438 54 T N -1.314 113.263 114.554 0.038 0.000 2.720 54 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 54 T C 1.310 176.017 174.700 0.011 0.000 1.037 54 T CA 1.605 63.717 62.100 0.021 0.000 1.144 54 T CB -0.134 68.737 68.868 0.005 0.000 0.864 54 T HN 0.439 nan 8.240 nan 0.000 0.444 55 E N 1.334 121.541 120.200 0.011 0.000 2.209 55 E HA -0.136 4.214 4.350 -0.001 0.000 0.196 55 E C 1.994 178.578 176.600 -0.026 0.000 0.993 55 E CA 1.342 57.740 56.400 -0.003 0.000 0.819 55 E CB -0.132 29.570 29.700 0.004 0.000 0.745 55 E HN 0.765 nan 8.360 nan 0.000 0.477 56 E N -0.373 119.822 120.200 -0.009 0.000 2.479 56 E HA 0.066 4.416 4.350 -0.001 0.000 0.193 56 E C 1.386 177.845 176.600 -0.234 0.000 1.049 56 E CA 0.084 56.450 56.400 -0.056 0.000 0.870 56 E CB 0.426 30.194 29.700 0.113 0.000 0.944 56 E HN 0.303 nan 8.360 nan 0.000 0.492 57 I N 0.035 120.514 120.570 -0.152 0.000 3.443 57 I HA 0.034 4.204 4.170 -0.001 0.000 0.277 57 I C 0.646 176.684 176.117 -0.133 0.000 1.169 57 I CA -0.105 61.087 61.300 -0.180 0.000 1.419 57 I CB 0.390 38.426 38.000 0.060 0.000 1.331 57 I HN -0.023 nan 8.210 nan 0.000 0.458 58 L N 1.993 123.183 121.223 -0.056 0.000 2.490 58 L HA 0.153 4.493 4.340 -0.001 0.000 0.274 58 L C 1.333 178.175 176.870 -0.047 0.000 1.201 58 L CA 0.999 55.828 54.840 -0.018 0.000 0.869 58 L CB 0.051 42.114 42.059 0.006 0.000 1.123 58 L HN 0.568 nan 8.230 nan 0.000 0.484 59 G N 1.813 110.605 108.800 -0.014 0.000 2.253 59 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.251 59 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.251 59 G C 0.385 175.258 174.900 -0.046 0.000 0.998 59 G CA -0.119 44.970 45.100 -0.019 0.000 0.621 59 G HN 0.549 nan 8.290 nan 0.000 0.524 60 K N 0.588 120.926 120.400 -0.103 0.000 2.090 60 K HA 0.377 4.696 4.320 -0.001 0.000 0.250 60 K C 0.202 176.818 176.600 0.027 0.000 1.004 60 K CA -0.684 55.526 56.287 -0.127 0.000 0.919 60 K CB 0.564 32.796 32.500 -0.447 0.000 1.045 60 K HN 0.177 nan 8.250 nan 0.000 0.471 61 N N 0.659 119.408 118.700 0.080 0.000 2.529 61 N HA -0.017 4.723 4.740 -0.001 0.000 0.278 61 N C 0.614 176.295 175.510 0.286 0.000 1.146 61 N CA -0.114 53.022 53.050 0.143 0.000 0.980 61 N CB 1.198 39.743 38.487 0.098 0.000 1.124 61 N HN 0.574 nan 8.380 nan 0.000 0.458 62 C N 3.631 123.073 119.300 0.235 0.000 2.422 62 C HA -0.044 4.416 4.460 -0.001 0.000 0.286 62 C C 2.487 177.530 174.990 0.088 0.000 1.412 62 C CA 0.502 59.659 59.018 0.231 0.000 1.786 62 C CB -1.345 26.486 27.740 0.151 0.000 1.835 62 C HN 0.840 nan 8.230 nan 0.000 0.533 63 R N 0.655 121.213 120.500 0.096 0.000 2.293 63 R HA -0.138 4.202 4.340 -0.001 0.000 0.219 63 R C 1.872 178.185 176.300 0.022 0.000 1.091 63 R CA 1.953 58.072 56.100 0.032 0.000 1.004 63 R CB -1.140 29.182 30.300 0.037 0.000 0.865 63 R HN 0.635 nan 8.270 nan 0.000 0.469 64 F N 0.595 120.531 119.950 -0.022 0.000 2.408 64 F HA 0.070 4.596 4.527 -0.001 0.000 0.300 64 F C 1.225 177.006 175.800 -0.031 0.000 1.090 64 F CA 0.608 58.577 58.000 -0.052 0.000 1.427 64 F CB -0.184 38.749 39.000 -0.111 0.000 1.070 64 F HN -0.070 nan 8.300 nan 0.000 0.549 65 L N 0.182 120.964 121.223 -0.735 0.000 2.554 65 L HA 0.087 4.427 4.340 -0.001 0.000 0.226 65 L C 1.091 177.898 176.870 -0.104 0.000 1.137 65 L CA 0.134 54.687 54.840 -0.478 0.000 0.863 65 L CB -0.685 41.112 42.059 -0.438 0.000 0.985 65 L HN 0.261 nan 8.230 nan 0.000 0.451 66 Q N -0.499 119.261 119.800 -0.068 0.000 2.318 66 Q HA 0.567 4.906 4.340 -0.001 0.000 0.222 66 Q C 0.300 176.315 176.000 0.024 0.000 1.003 66 Q CA 0.167 55.985 55.803 0.024 0.000 0.936 66 Q CB 1.379 30.106 28.738 -0.019 0.000 1.204 66 Q HN 0.192 nan 8.270 nan 0.000 0.524 67 G N -0.514 108.293 108.800 0.012 0.000 2.428 67 G HA2 0.034 3.994 3.960 -0.001 0.000 0.305 67 G HA3 0.034 3.994 3.960 -0.001 0.000 0.305 67 G C -0.387 174.425 174.900 -0.147 0.000 1.260 67 G CA -0.400 44.513 45.100 -0.311 0.000 0.853 67 G HN 0.551 nan 8.290 nan 0.000 0.480 68 K N -0.690 119.552 120.400 -0.263 0.000 2.044 68 K HA -0.153 4.167 4.320 -0.001 0.000 0.210 68 K C 1.316 177.822 176.600 -0.156 0.000 1.049 68 K CA 1.859 58.042 56.287 -0.174 0.000 0.927 68 K CB -0.262 32.125 32.500 -0.188 0.000 0.713 68 K HN 0.528 nan 8.250 nan 0.000 0.443 69 H N -0.023 119.107 119.070 0.101 0.000 2.524 69 H HA 0.080 4.636 4.556 -0.001 0.000 0.280 69 H C -0.196 175.103 175.328 -0.048 0.000 1.018 69 H CA 0.210 56.272 56.048 0.024 0.000 1.165 69 H CB 0.283 30.038 29.762 -0.013 0.000 1.411 69 H HN 0.095 nan 8.280 nan 0.000 0.569 70 T N 2.210 116.804 114.554 0.067 0.000 2.769 70 T HA -0.053 4.296 4.350 -0.001 0.000 0.293 70 T C 0.396 175.085 174.700 -0.018 0.000 0.931 70 T CA -0.115 61.975 62.100 -0.016 0.000 1.139 70 T CB 0.749 69.618 68.868 0.002 0.000 0.881 70 T HN 0.217 nan 8.240 nan 0.000 0.532 71 D N 4.631 125.022 120.400 -0.014 0.000 2.339 71 D HA 0.150 4.790 4.640 -0.001 0.000 0.256 71 D C -1.443 174.860 176.300 0.003 0.000 1.214 71 D CA -2.367 51.639 54.000 0.011 0.000 0.877 71 D CB 1.485 42.314 40.800 0.047 0.000 1.111 71 D HN 0.132 nan 8.370 nan 0.000 0.478 72 P HA -0.152 nan 4.420 nan 0.000 0.217 72 P C 0.954 178.255 177.300 0.001 0.000 1.148 72 P CA 1.458 64.555 63.100 -0.006 0.000 0.828 72 P CB 0.187 31.882 31.700 -0.009 0.000 0.783 73 A N 0.098 122.923 122.820 0.009 0.000 1.908 73 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 73 A C 2.150 179.742 177.584 0.013 0.000 1.181 73 A CA 1.612 53.657 52.037 0.013 0.000 0.627 73 A CB -0.935 18.077 19.000 0.021 0.000 0.818 73 A HN 0.113 nan 8.150 nan 0.000 0.445 74 E N -0.149 120.063 120.200 0.020 0.000 2.107 74 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 74 E C 2.215 178.816 176.600 0.001 0.000 0.982 74 E CA 1.131 57.543 56.400 0.019 0.000 0.809 74 E CB -0.693 29.029 29.700 0.037 0.000 0.756 74 E HN 0.404 nan 8.360 nan 0.000 0.459 75 V N 2.448 122.359 119.914 -0.006 0.000 2.332 75 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 75 V C 1.861 177.945 176.094 -0.017 0.000 1.055 75 V CA 2.074 64.365 62.300 -0.016 0.000 1.038 75 V CB -0.561 31.252 31.823 -0.016 0.000 0.651 75 V HN 0.104 nan 8.190 nan 0.000 0.450 76 D N 0.294 120.688 120.400 -0.010 0.000 2.116 76 D HA -0.161 4.478 4.640 -0.001 0.000 0.193 76 D C 2.094 178.387 176.300 -0.011 0.000 0.998 76 D CA 1.368 55.362 54.000 -0.009 0.000 0.836 76 D CB -0.495 40.303 40.800 -0.003 0.000 0.951 76 D HN 0.377 nan 8.370 nan 0.000 0.449 77 N N 0.418 119.113 118.700 -0.008 0.000 2.104 77 N HA -0.111 4.629 4.740 -0.001 0.000 0.190 77 N C 2.100 177.597 175.510 -0.022 0.000 1.024 77 N CA 0.570 53.615 53.050 -0.008 0.000 0.853 77 N CB -0.335 38.152 38.487 0.000 0.000 1.008 77 N HN 0.307 nan 8.380 nan 0.000 0.424 78 I N 0.696 121.247 120.570 -0.032 0.000 2.202 78 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 78 I C 2.634 178.704 176.117 -0.078 0.000 1.091 78 I CA 0.836 62.100 61.300 -0.060 0.000 1.368 78 I CB -0.217 37.745 38.000 -0.063 0.000 1.058 78 I HN 0.094 nan 8.210 nan 0.000 0.410 79 R N 0.602 121.068 120.500 -0.056 0.000 2.083 79 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 79 R C 2.305 178.580 176.300 -0.041 0.000 1.137 79 R CA 2.224 58.292 56.100 -0.053 0.000 0.951 79 R CB -0.330 29.952 30.300 -0.031 0.000 0.851 79 R HN 0.281 nan 8.270 nan 0.000 0.434 80 T N 0.492 115.030 114.554 -0.026 0.000 2.746 80 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 80 T C 1.773 176.468 174.700 -0.009 0.000 1.039 80 T CA 1.420 63.513 62.100 -0.011 0.000 1.142 80 T CB -0.266 68.600 68.868 -0.005 0.000 0.866 80 T HN 0.467 nan 8.240 nan 0.000 0.444 81 A N 1.167 123.974 122.820 -0.022 0.000 1.898 81 A HA 0.056 4.375 4.320 -0.001 0.000 0.216 81 A C 2.304 179.883 177.584 -0.008 0.000 1.181 81 A CA 1.075 53.107 52.037 -0.009 0.000 0.620 81 A CB -0.765 18.224 19.000 -0.019 0.000 0.819 81 A HN 0.473 nan 8.150 nan 0.000 0.442 82 L N -0.966 120.195 121.223 -0.104 0.000 2.017 82 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 82 L C 2.838 179.747 176.870 0.066 0.000 1.073 82 L CA 1.726 56.459 54.840 -0.178 0.000 0.745 82 L CB -0.652 41.136 42.059 -0.451 0.000 0.894 82 L HN 0.473 nan 8.230 nan 0.000 0.432 83 Q N 0.894 120.710 119.800 0.027 0.000 2.112 83 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 83 Q C 1.739 177.784 176.000 0.076 0.000 0.987 83 Q CA 1.819 57.656 55.803 0.057 0.000 0.858 83 Q CB -0.212 28.542 28.738 0.026 0.000 0.905 83 Q HN 0.402 nan 8.270 nan 0.000 0.420 84 N N 0.580 119.320 118.700 0.066 0.000 2.461 84 N HA -0.039 4.701 4.740 -0.001 0.000 0.188 84 N C -0.420 175.146 175.510 0.093 0.000 1.134 84 N CA 0.532 53.621 53.050 0.065 0.000 0.878 84 N CB 0.086 38.600 38.487 0.045 0.000 0.972 84 N HN 0.322 nan 8.380 nan 0.000 0.456 85 K N 1.022 121.519 120.400 0.162 0.000 3.419 85 K HA -0.173 4.147 4.320 -0.001 0.000 0.272 85 K C -1.183 175.516 176.600 0.165 0.000 0.973 85 K CA 0.730 57.150 56.287 0.222 0.000 0.749 85 K CB -0.723 31.846 32.500 0.116 0.000 1.403 85 K HN 0.132 nan 8.250 nan 0.000 0.456 86 E N 0.101 120.396 120.200 0.159 0.000 2.343 86 E HA 0.414 4.763 4.350 -0.001 0.000 0.270 86 E C -2.594 174.070 176.600 0.106 0.000 0.895 86 E CA -2.224 54.239 56.400 0.104 0.000 0.767 86 E CB 1.744 31.482 29.700 0.062 0.000 1.248 86 E HN 0.054 nan 8.360 nan 0.000 0.440 87 P HA 0.187 nan 4.420 nan 0.000 0.272 87 P C -0.781 176.544 177.300 0.042 0.000 1.230 87 P CA -0.320 62.824 63.100 0.073 0.000 0.788 87 P CB 0.718 32.453 31.700 0.058 0.000 0.949 88 V N 1.330 121.261 119.914 0.028 0.000 3.012 88 V HA 0.549 4.668 4.120 -0.001 0.000 0.307 88 V C -1.255 174.845 176.094 0.009 0.000 1.166 88 V CA -0.224 62.083 62.300 0.010 0.000 0.974 88 V CB 2.640 34.458 31.823 -0.009 0.000 1.040 88 V HN 0.521 nan 8.190 nan 0.000 0.428 89 T N 4.777 119.337 114.554 0.009 0.000 2.848 89 T HA 0.732 5.082 4.350 -0.001 0.000 0.285 89 T C -0.760 173.948 174.700 0.014 0.000 0.995 89 T CA -0.262 61.845 62.100 0.011 0.000 0.970 89 T CB 1.482 70.357 68.868 0.012 0.000 0.976 89 T HN 1.208 nan 8.240 nan 0.000 0.441 90 V N 1.361 121.287 119.914 0.021 0.000 3.102 90 V HA 0.695 4.815 4.120 -0.001 0.000 0.312 90 V C -1.268 174.863 176.094 0.061 0.000 1.135 90 V CA -1.210 61.111 62.300 0.035 0.000 1.022 90 V CB 2.145 33.988 31.823 0.033 0.000 1.056 90 V HN 0.798 nan 8.190 nan 0.000 0.436 91 Q N 1.823 121.678 119.800 0.093 0.000 2.347 91 Q HA 0.694 5.034 4.340 -0.001 0.000 0.262 91 Q C -1.049 175.142 176.000 0.318 0.000 0.980 91 Q CA -0.258 55.654 55.803 0.182 0.000 0.867 91 Q CB 2.353 31.138 28.738 0.079 0.000 1.242 91 Q HN 0.803 nan 8.270 nan 0.000 0.453 92 I N 1.406 122.127 120.570 0.252 0.000 2.730 92 I HA 0.236 4.406 4.170 -0.001 0.000 0.298 92 I C -0.892 175.082 176.117 -0.238 0.000 1.089 92 I CA -0.775 60.560 61.300 0.059 0.000 1.041 92 I CB 2.189 40.178 38.000 -0.018 0.000 1.235 92 I HN 0.535 nan 8.210 nan 0.000 0.423 93 Q N 5.402 124.880 119.800 -0.537 0.000 2.288 93 Q HA 0.358 4.698 4.340 -0.001 0.000 0.258 93 Q C -1.115 174.467 176.000 -0.697 0.000 0.957 93 Q CA -0.044 55.226 55.803 -0.888 0.000 0.919 93 Q CB 1.152 29.328 28.738 -0.937 0.000 1.185 93 Q HN 0.591 nan 8.270 nan 0.000 0.408 94 N N 0.824 118.912 118.700 -1.020 0.000 2.761 94 N HA 0.527 5.267 4.740 -0.001 0.000 0.283 94 N C -1.626 173.239 175.510 -1.075 0.000 1.377 94 N CA -0.649 51.869 53.050 -0.887 0.000 0.791 94 N CB 1.467 39.333 38.487 -1.034 0.000 1.540 94 N HN 0.338 nan 8.380 nan 0.000 0.539 95 Y N 0.451 120.600 120.300 -0.251 0.000 2.442 95 Y HA 0.352 4.902 4.550 -0.000 0.000 0.344 95 Y C -0.202 175.845 175.900 0.245 0.000 0.976 95 Y CA -0.891 57.224 58.100 0.024 0.000 1.040 95 Y CB 1.528 39.981 38.460 -0.012 0.000 1.228 95 Y HN 0.123 nan 8.280 nan 0.000 0.451 96 K N 1.563 122.182 120.400 0.365 0.000 2.138 96 K HA 0.155 4.475 4.320 -0.001 0.000 0.251 96 K C 0.997 177.641 176.600 0.073 0.000 1.015 96 K CA -0.718 55.677 56.287 0.180 0.000 0.917 96 K CB 1.030 33.543 32.500 0.022 0.000 1.021 96 K HN 0.653 nan 8.250 nan 0.000 0.485 97 K N 1.408 121.633 120.400 -0.291 0.000 2.127 97 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 97 K C 1.089 177.596 176.600 -0.155 0.000 1.047 97 K CA 2.306 58.303 56.287 -0.484 0.000 0.927 97 K CB -0.059 31.819 32.500 -1.038 0.000 0.716 97 K HN 0.669 nan 8.250 nan 0.000 0.450 98 D N -1.471 118.864 120.400 -0.110 0.000 2.352 98 D HA 0.008 4.648 4.640 -0.001 0.000 0.232 98 D C 1.049 177.358 176.300 0.014 0.000 1.055 98 D CA 0.890 54.862 54.000 -0.046 0.000 0.891 98 D CB 0.106 40.876 40.800 -0.049 0.000 0.897 98 D HN 0.438 nan 8.370 nan 0.000 0.529 99 G N 0.071 108.909 108.800 0.064 0.000 2.199 99 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 99 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 99 G C 0.514 175.539 174.900 0.209 0.000 0.982 99 G CA 0.533 45.711 45.100 0.130 0.000 0.632 99 G HN 0.807 nan 8.290 nan 0.000 0.529 100 T N -1.014 113.624 114.554 0.141 0.000 2.913 100 T HA 0.616 4.966 4.350 -0.001 0.000 0.297 100 T C 0.688 175.443 174.700 0.092 0.000 1.029 100 T CA -0.110 62.056 62.100 0.109 0.000 1.104 100 T CB 1.818 70.719 68.868 0.054 0.000 0.964 100 T HN 0.543 nan 8.240 nan 0.000 0.532 101 M N 3.645 123.211 119.600 -0.057 0.000 2.277 101 M HA 0.530 5.010 4.480 -0.001 0.000 0.350 101 M C -1.498 174.702 176.300 -0.166 0.000 1.180 101 M CA -1.152 53.900 55.300 -0.412 0.000 1.103 101 M CB 0.408 32.685 32.600 -0.538 0.000 1.577 101 M HN 0.857 nan 8.290 nan 0.000 0.459 102 F N 2.463 122.177 119.950 -0.394 0.000 2.588 102 F HA 0.649 5.176 4.527 -0.000 0.000 0.314 102 F C -2.044 173.603 175.800 -0.255 0.000 1.069 102 F CA -1.449 56.423 58.000 -0.212 0.000 0.931 102 F CB 0.636 39.586 39.000 -0.084 0.000 1.260 102 F HN 0.584 nan 8.300 nan 0.000 0.465 103 W N 2.931 124.224 121.300 -0.011 0.000 2.335 103 W HA 0.364 5.024 4.660 -0.001 0.000 0.306 103 W C -0.010 176.537 176.519 0.048 0.000 1.216 103 W CA -0.205 57.094 57.345 -0.077 0.000 1.237 103 W CB 1.025 30.474 29.460 -0.019 0.000 1.243 103 W HN 0.527 nan 8.180 nan 0.000 0.493 104 N N 3.819 122.631 118.700 0.186 0.000 2.511 104 N HA 0.043 4.783 4.740 -0.001 0.000 0.249 104 N C -1.010 174.617 175.510 0.195 0.000 0.971 104 N CA -0.463 52.719 53.050 0.221 0.000 0.938 104 N CB 0.940 39.469 38.487 0.070 0.000 1.131 104 N HN 0.545 nan 8.380 nan 0.000 0.505 105 E N 3.932 124.241 120.200 0.181 0.000 2.070 105 E HA 0.158 4.507 4.350 -0.001 0.000 0.282 105 E C -1.055 175.592 176.600 0.078 0.000 1.104 105 E CA -0.577 55.888 56.400 0.109 0.000 0.876 105 E CB 0.297 30.040 29.700 0.072 0.000 1.055 105 E HN 0.403 nan 8.360 nan 0.000 0.401 106 L N 5.332 126.588 121.223 0.056 0.000 2.313 106 L HA 0.486 4.826 4.340 -0.001 0.000 0.283 106 L C -1.354 175.522 176.870 0.010 0.000 1.013 106 L CA -0.535 54.319 54.840 0.024 0.000 0.816 106 L CB 1.458 43.527 42.059 0.017 0.000 1.236 106 L HN 0.493 nan 8.230 nan 0.000 0.419 107 N N 5.145 123.845 118.700 0.001 0.000 2.354 107 N HA 0.594 5.334 4.740 -0.001 0.000 0.287 107 N C -1.640 173.875 175.510 0.008 0.000 1.016 107 N CA -0.328 52.726 53.050 0.007 0.000 0.871 107 N CB 1.186 39.681 38.487 0.013 0.000 1.299 107 N HN 0.604 nan 8.380 nan 0.000 0.482 108 I N 1.842 122.421 120.570 0.016 0.000 2.436 108 I HA 0.354 4.524 4.170 -0.001 0.000 0.289 108 I C -0.771 175.404 176.117 0.096 0.000 1.010 108 I CA -0.794 60.530 61.300 0.040 0.000 1.098 108 I CB 1.828 39.810 38.000 -0.031 0.000 1.266 108 I HN 0.346 nan 8.210 nan 0.000 0.434 109 D N 7.410 127.903 120.400 0.155 0.000 2.350 109 D HA 0.441 5.081 4.640 -0.001 0.000 0.245 109 D C -2.502 173.973 176.300 0.292 0.000 1.036 109 D CA -1.374 52.734 54.000 0.179 0.000 0.848 109 D CB 2.292 43.157 40.800 0.107 0.000 1.307 109 D HN 0.142 nan 8.370 nan 0.000 0.469 110 P HA 0.299 nan 4.420 nan 0.000 0.274 110 P C -0.582 176.721 177.300 0.005 0.000 1.237 110 P CA -0.410 62.711 63.100 0.035 0.000 0.793 110 P CB 0.827 32.490 31.700 -0.061 0.000 0.977 111 M N -1.127 118.447 119.600 -0.044 0.000 2.622 111 M HA 0.612 5.091 4.480 -0.001 0.000 0.276 111 M C -1.321 174.996 176.300 0.028 0.000 1.265 111 M CA -0.763 54.544 55.300 0.012 0.000 0.850 111 M CB 2.753 35.379 32.600 0.043 0.000 1.720 111 M HN -0.055 nan 8.290 nan 0.000 0.465 112 E N 2.548 122.772 120.200 0.039 0.000 2.191 112 E HA 0.610 4.960 4.350 -0.001 0.000 0.263 112 E C -1.308 175.342 176.600 0.085 0.000 0.881 112 E CA -0.333 56.100 56.400 0.054 0.000 0.757 112 E CB 2.618 32.321 29.700 0.006 0.000 1.147 112 E HN 0.704 nan 8.360 nan 0.000 0.414 113 I N 2.218 122.891 120.570 0.171 0.000 2.410 113 I HA 0.128 4.298 4.170 -0.001 0.000 0.286 113 I C 0.156 176.350 176.117 0.127 0.000 1.009 113 I CA -0.583 60.789 61.300 0.121 0.000 1.111 113 I CB 1.237 39.260 38.000 0.039 0.000 1.262 113 I HN 0.372 nan 8.210 nan 0.000 0.443 114 E N 4.848 125.082 120.200 0.057 0.000 2.228 114 E HA -0.230 4.120 4.350 -0.001 0.000 0.213 114 E C -0.369 176.254 176.600 0.038 0.000 1.282 114 E CA 0.820 57.245 56.400 0.041 0.000 0.707 114 E CB -1.039 28.685 29.700 0.041 0.000 1.150 114 E HN 0.808 nan 8.360 nan 0.000 0.362 115 D N -1.512 118.903 120.400 0.024 0.000 3.012 115 D HA -0.207 4.432 4.640 -0.001 0.000 0.222 115 D C 0.280 176.568 176.300 -0.020 0.000 1.167 115 D CA 1.907 55.907 54.000 0.000 0.000 0.854 115 D CB -0.705 40.092 40.800 -0.005 0.000 1.107 115 D HN 0.530 nan 8.370 nan 0.000 0.421 116 K N -0.206 120.188 120.400 -0.011 0.000 2.375 116 K HA 0.473 4.793 4.320 -0.001 0.000 0.249 116 K C -0.776 175.693 176.600 -0.218 0.000 0.942 116 K CA -0.467 55.746 56.287 -0.123 0.000 0.806 116 K CB 2.305 34.732 32.500 -0.121 0.000 1.227 116 K HN -0.089 nan 8.250 nan 0.000 0.430 117 T N 1.884 116.209 114.554 -0.382 0.000 2.875 117 T HA 0.502 4.852 4.350 -0.001 0.000 0.284 117 T C -1.395 172.895 174.700 -0.684 0.000 0.995 117 T CA -0.077 61.792 62.100 -0.385 0.000 1.060 117 T CB 0.238 68.920 68.868 -0.310 0.000 0.967 117 T HN 0.432 nan 8.240 nan 0.000 0.476 118 Y N 1.454 121.600 120.300 -0.256 0.000 2.677 118 Y HA 0.645 5.195 4.550 0.000 0.000 0.334 118 Y C -0.844 174.826 175.900 -0.383 0.000 1.154 118 Y CA -1.249 56.719 58.100 -0.220 0.000 1.070 118 Y CB 1.419 39.838 38.460 -0.069 0.000 1.294 118 Y HN 0.528 nan 8.280 nan 0.000 0.475 119 F N 0.738 120.811 119.950 0.205 0.000 2.480 119 F HA 0.646 5.173 4.527 -0.001 0.000 0.329 119 F C -0.395 175.473 175.800 0.112 0.000 1.091 119 F CA -1.097 56.977 58.000 0.122 0.000 0.972 119 F CB 1.781 40.832 39.000 0.084 0.000 1.150 119 F HN 0.122 nan 8.300 nan 0.000 0.467 120 V N 2.515 122.595 119.914 0.278 0.000 2.495 120 V HA 0.895 5.015 4.120 -0.001 0.000 0.298 120 V C -0.412 175.756 176.094 0.123 0.000 1.031 120 V CA -0.254 62.144 62.300 0.163 0.000 0.871 120 V CB 1.385 33.267 31.823 0.098 0.000 0.988 120 V HN 0.828 nan 8.190 nan 0.000 0.432 121 G N 6.175 115.013 108.800 0.063 0.000 2.461 121 G HA2 0.713 4.672 3.960 -0.001 0.000 0.323 121 G HA3 0.713 4.672 3.960 -0.001 0.000 0.323 121 G C -1.226 173.634 174.900 -0.068 0.000 1.229 121 G CA -0.644 44.450 45.100 -0.010 0.000 0.941 121 G HN 0.753 nan 8.290 nan 0.000 0.477 122 I N 1.205 121.735 120.570 -0.065 0.000 2.418 122 I HA 0.284 4.454 4.170 -0.001 0.000 0.287 122 I C -0.741 175.321 176.117 -0.092 0.000 1.008 122 I CA -0.657 60.599 61.300 -0.074 0.000 1.104 122 I CB 2.208 40.197 38.000 -0.018 0.000 1.264 122 I HN 0.258 nan 8.210 nan 0.000 0.438 123 Q N 5.644 125.353 119.800 -0.151 0.000 2.333 123 Q HA 0.472 4.811 4.340 -0.001 0.000 0.265 123 Q C -1.026 175.006 176.000 0.054 0.000 0.989 123 Q CA -0.496 55.265 55.803 -0.070 0.000 0.842 123 Q CB 1.805 30.399 28.738 -0.240 0.000 1.262 123 Q HN 0.442 nan 8.270 nan 0.000 0.451 124 N N 1.959 120.724 118.700 0.108 0.000 2.407 124 N HA 0.139 4.878 4.740 -0.001 0.000 0.277 124 N C -1.373 174.246 175.510 0.182 0.000 0.995 124 N CA -0.654 52.465 53.050 0.114 0.000 0.903 124 N CB 1.761 40.291 38.487 0.073 0.000 1.218 124 N HN 0.524 nan 8.380 nan 0.000 0.487 125 D N 2.624 123.130 120.400 0.176 0.000 2.344 125 D HA 0.088 4.728 4.640 -0.001 0.000 0.253 125 D C 0.815 177.213 176.300 0.163 0.000 1.255 125 D CA -0.299 53.836 54.000 0.224 0.000 0.894 125 D CB 0.359 41.221 40.800 0.103 0.000 1.067 125 D HN 0.579 nan 8.370 nan 0.000 0.492 126 I N 0.695 121.389 120.570 0.207 0.000 3.877 126 I HA 0.179 4.349 4.170 -0.001 0.000 0.332 126 I C 0.962 177.163 176.117 0.140 0.000 1.525 126 I CA -0.568 60.803 61.300 0.118 0.000 1.146 126 I CB 0.305 38.340 38.000 0.058 0.000 1.137 126 I HN 0.017 nan 8.210 nan 0.000 0.424 127 T N 1.454 116.149 114.554 0.235 0.000 2.684 127 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 127 T C 1.770 176.568 174.700 0.163 0.000 1.036 127 T CA 1.909 64.175 62.100 0.276 0.000 1.148 127 T CB -0.156 68.869 68.868 0.262 0.000 0.863 127 T HN 0.483 nan 8.240 nan 0.000 0.436 128 K N 0.904 121.379 120.400 0.124 0.000 2.097 128 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 128 K C 2.555 179.273 176.600 0.197 0.000 1.050 128 K CA 0.978 57.357 56.287 0.152 0.000 0.938 128 K CB -0.226 32.358 32.500 0.140 0.000 0.718 128 K HN 0.426 nan 8.250 nan 0.000 0.442 129 Q N 1.753 121.604 119.800 0.085 0.000 2.096 129 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 129 Q C 1.777 177.790 176.000 0.022 0.000 0.982 129 Q CA 1.535 57.363 55.803 0.042 0.000 0.850 129 Q CB 0.154 28.872 28.738 -0.033 0.000 0.901 129 Q HN 0.199 nan 8.270 nan 0.000 0.422 130 K N 0.202 120.567 120.400 -0.058 0.000 2.057 130 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 130 K C 1.991 178.543 176.600 -0.080 0.000 1.050 130 K CA 1.495 57.674 56.287 -0.181 0.000 0.935 130 K CB -0.013 32.190 32.500 -0.495 0.000 0.715 130 K HN 0.367 nan 8.250 nan 0.000 0.439 131 E N 0.002 120.201 120.200 -0.002 0.000 2.058 131 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 131 E C 1.975 178.535 176.600 -0.065 0.000 0.997 131 E CA 1.481 57.863 56.400 -0.031 0.000 0.801 131 E CB -0.237 29.432 29.700 -0.051 0.000 0.746 131 E HN 0.316 nan 8.360 nan 0.000 0.450 132 Y N 1.432 121.708 120.300 -0.039 0.000 2.181 132 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 132 Y C 2.260 178.133 175.900 -0.046 0.000 1.146 132 Y CA 1.493 59.571 58.100 -0.036 0.000 1.164 132 Y CB -0.052 38.386 38.460 -0.036 0.000 0.982 132 Y HN 0.062 nan 8.280 nan 0.000 0.515 133 E N -0.006 120.249 120.200 0.093 0.000 2.085 133 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 133 E C 2.155 178.747 176.600 -0.013 0.000 0.994 133 E CA 1.366 57.775 56.400 0.014 0.000 0.801 133 E CB -0.154 29.518 29.700 -0.047 0.000 0.743 133 E HN 0.352 nan 8.360 nan 0.000 0.453 134 K N 0.918 121.297 120.400 -0.034 0.000 2.057 134 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 134 K C 2.143 178.726 176.600 -0.030 0.000 1.049 134 K CA 0.971 57.235 56.287 -0.039 0.000 0.931 134 K CB -0.027 32.447 32.500 -0.043 0.000 0.714 134 K HN 0.091 nan 8.250 nan 0.000 0.440 135 L N 0.629 121.830 121.223 -0.037 0.000 2.056 135 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 135 L C 2.284 179.148 176.870 -0.009 0.000 1.078 135 L CA 0.475 55.292 54.840 -0.038 0.000 0.749 135 L CB -0.396 41.614 42.059 -0.082 0.000 0.901 135 L HN 0.190 nan 8.230 nan 0.000 0.433 136 L N -0.126 121.105 121.223 0.013 0.000 2.056 136 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 136 L C 2.490 179.363 176.870 0.005 0.000 1.078 136 L CA 1.587 56.440 54.840 0.022 0.000 0.749 136 L CB -1.053 41.030 42.059 0.040 0.000 0.901 136 L HN 0.253 nan 8.230 nan 0.000 0.433 137 E N -0.401 119.797 120.200 -0.004 0.000 2.058 137 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 137 E C 1.780 178.375 176.600 -0.009 0.000 0.997 137 E CA 1.378 57.772 56.400 -0.010 0.000 0.801 137 E CB -0.060 29.629 29.700 -0.019 0.000 0.746 137 E HN 0.458 nan 8.360 nan 0.000 0.450 138 D N 0.159 120.552 120.400 -0.011 0.000 2.104 138 D HA -0.118 4.521 4.640 -0.001 0.000 0.194 138 D C 2.103 178.399 176.300 -0.007 0.000 0.994 138 D CA 1.132 55.126 54.000 -0.010 0.000 0.830 138 D CB -0.326 40.465 40.800 -0.013 0.000 0.959 138 D HN -0.008 nan 8.370 nan 0.000 0.452 139 S N 0.353 116.050 115.700 -0.005 0.000 2.382 139 S HA -0.110 4.360 4.470 -0.001 0.000 0.228 139 S C 1.813 176.413 174.600 -0.000 0.000 1.027 139 S CA 0.252 58.451 58.200 -0.002 0.000 0.991 139 S CB -0.157 63.044 63.200 0.002 0.000 0.823 139 S HN 0.124 nan 8.310 nan 0.000 0.469 140 L N 1.919 123.142 121.223 -0.001 0.000 2.093 140 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 140 L C 2.319 179.188 176.870 -0.002 0.000 1.085 140 L CA 1.775 56.615 54.840 -0.001 0.000 0.755 140 L CB -1.549 40.509 42.059 -0.002 0.000 0.904 140 L HN 0.227 nan 8.230 nan 0.000 0.435 141 T N -0.844 113.708 114.554 -0.003 0.000 2.777 141 T HA -0.161 4.189 4.350 -0.001 0.000 0.266 141 T C 1.715 176.413 174.700 -0.002 0.000 1.040 141 T CA 1.587 63.685 62.100 -0.003 0.000 1.141 141 T CB -0.037 68.828 68.868 -0.004 0.000 0.868 141 T HN 0.388 nan 8.240 nan 0.000 0.444 142 E N 0.437 120.636 120.200 -0.002 0.000 2.047 142 E HA -0.028 4.322 4.350 -0.001 0.000 0.191 142 E C 2.112 178.711 176.600 -0.001 0.000 0.987 142 E CA 0.677 57.076 56.400 -0.002 0.000 0.799 142 E CB -0.250 29.449 29.700 -0.002 0.000 0.752 142 E HN 0.299 nan 8.360 nan 0.000 0.449 143 I N 1.063 121.633 120.570 -0.001 0.000 2.145 143 I HA -0.333 3.837 4.170 -0.001 0.000 0.244 143 I C 2.000 178.117 176.117 -0.000 0.000 1.075 143 I CA 1.751 63.051 61.300 0.000 0.000 1.332 143 I CB -0.311 37.689 38.000 0.001 0.000 1.033 143 I HN 0.069 nan 8.210 nan 0.000 0.410 144 T N 0.790 115.344 114.554 -0.001 0.000 2.867 144 T HA -0.060 4.290 4.350 -0.001 0.000 0.268 144 T C 1.844 176.544 174.700 -0.001 0.000 1.057 144 T CA 1.165 63.264 62.100 -0.001 0.000 1.136 144 T CB -0.554 68.313 68.868 -0.001 0.000 0.874 144 T HN 0.524 nan 8.240 nan 0.000 0.466 145 A N 0.318 123.137 122.820 -0.001 0.000 2.119 145 A HA 0.280 4.600 4.320 -0.001 0.000 0.217 145 A C 1.290 178.874 177.584 -0.000 0.000 1.153 145 A CA 0.638 52.675 52.037 -0.001 0.000 0.692 145 A CB -0.355 18.645 19.000 -0.001 0.000 0.799 145 A HN 0.412 nan 8.150 nan 0.000 0.458 146 L N -2.137 119.086 121.223 -0.000 0.000 2.970 146 L HA 0.466 4.806 4.340 -0.001 0.000 0.214 146 L C 0.727 177.597 176.870 0.000 0.000 1.317 146 L CA -0.596 54.244 54.840 -0.000 0.000 1.187 146 L CB 0.872 42.931 42.059 0.000 0.000 2.155 146 L HN 0.140 nan 8.230 nan 0.000 0.554 147 S N 0.000 115.700 115.700 0.000 0.000 2.498 147 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 147 S CA 0.000 58.200 58.200 0.000 0.000 1.107 147 S CB 0.000 63.200 63.200 0.000 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517