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 3lza_1_B DATA FIRST_RESID 21 DATA SEQUENCE DRPIEQQLAL GYIKALTEHD YQTLSKYYNR DSVFYDKTAD TKYIGTRSII DATA SEQUENCE AFLQRSHEGV LEFDFNIEHX FNTGPLVVXI GNYHLRGPGE QFGKPGKIID DATA SEQUENCE IAIPGVTTLK FDPNTQRLTE QVDLXDYQTX SDQLQSQ 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.297 176.300 -0.005 0.000 2.045 21 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 21 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 22 R N 0.893 121.387 120.500 -0.010 0.000 2.531 22 R HA 0.470 4.809 4.340 -0.002 0.000 0.273 22 R C -2.168 174.125 176.300 -0.012 0.000 1.070 22 R CA -1.251 54.843 56.100 -0.010 0.000 1.112 22 R CB 0.261 30.549 30.300 -0.019 0.000 1.049 22 R HN 0.104 nan 8.270 nan 0.000 0.508 23 P HA -0.009 nan 4.420 nan 0.000 0.270 23 P C 0.959 178.243 177.300 -0.026 0.000 1.223 23 P CA -0.245 62.850 63.100 -0.009 0.000 0.785 23 P CB 0.437 32.139 31.700 0.003 0.000 0.923 24 I N 1.351 121.902 120.570 -0.032 0.000 2.335 24 I HA -0.268 3.901 4.170 -0.002 0.000 0.251 24 I C 1.607 177.665 176.117 -0.099 0.000 1.129 24 I CA 1.897 63.163 61.300 -0.056 0.000 1.402 24 I CB -0.556 37.416 38.000 -0.047 0.000 1.069 24 I HN 0.318 nan 8.210 nan 0.000 0.424 25 E N -0.077 120.078 120.200 -0.074 0.000 2.106 25 E HA -0.205 4.143 4.350 -0.002 0.000 0.192 25 E C 2.191 178.733 176.600 -0.097 0.000 0.984 25 E CA 1.178 57.520 56.400 -0.097 0.000 0.806 25 E CB -0.278 29.427 29.700 0.009 0.000 0.750 25 E HN 0.605 nan 8.360 nan 0.000 0.458 26 Q N 0.321 120.091 119.800 -0.051 0.000 2.119 26 Q HA -0.141 4.198 4.340 -0.002 0.000 0.201 26 Q C 2.184 178.148 176.000 -0.059 0.000 0.972 26 Q CA 1.029 56.807 55.803 -0.041 0.000 0.847 26 Q CB -0.033 28.686 28.738 -0.033 0.000 0.903 26 Q HN 0.404 nan 8.270 nan 0.000 0.433 27 Q N 0.417 120.173 119.800 -0.073 0.000 2.084 27 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 27 Q C 2.214 178.160 176.000 -0.090 0.000 0.978 27 Q CA 1.036 56.799 55.803 -0.067 0.000 0.844 27 Q CB -0.125 28.578 28.738 -0.058 0.000 0.898 27 Q HN 0.388 nan 8.270 nan 0.000 0.426 28 L N 0.223 121.323 121.223 -0.205 0.000 2.042 28 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 28 L C 2.561 179.281 176.870 -0.250 0.000 1.076 28 L CA 1.079 55.710 54.840 -0.348 0.000 0.749 28 L CB -0.674 40.790 42.059 -0.992 0.000 0.893 28 L HN 0.223 nan 8.230 nan 0.000 0.432 29 A N 0.133 122.871 122.820 -0.137 0.000 1.902 29 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 29 A C 2.250 179.904 177.584 0.116 0.000 1.181 29 A CA 1.513 53.652 52.037 0.170 0.000 0.623 29 A CB -0.715 18.390 19.000 0.175 0.000 0.818 29 A HN 0.366 nan 8.150 nan 0.000 0.443 30 L N -0.790 120.450 121.223 0.028 0.000 2.046 30 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 30 L C 2.853 179.735 176.870 0.021 0.000 1.077 30 L CA 1.052 55.897 54.840 0.009 0.000 0.747 30 L CB -0.862 41.181 42.059 -0.028 0.000 0.896 30 L HN 0.489 nan 8.230 nan 0.000 0.432 31 G N -0.924 107.898 108.800 0.038 0.000 2.418 31 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.217 31 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.217 31 G C 1.505 176.413 174.900 0.014 0.000 1.158 31 G CA 0.848 46.000 45.100 0.087 0.000 0.771 31 G HN 0.350 nan 8.290 nan 0.000 0.545 32 Y N 1.016 121.115 120.300 -0.336 0.000 2.145 32 Y HA -0.123 4.425 4.550 -0.002 0.000 0.286 32 Y C 2.601 178.393 175.900 -0.181 0.000 1.145 32 Y CA 1.293 59.049 58.100 -0.574 0.000 1.148 32 Y CB -0.029 38.083 38.460 -0.580 0.000 0.981 32 Y HN 0.097 nan 8.280 nan 0.000 0.507 33 I N 0.744 121.376 120.570 0.103 0.000 2.252 33 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 33 I C 2.375 178.457 176.117 -0.058 0.000 1.102 33 I CA 1.523 62.871 61.300 0.081 0.000 1.385 33 I CB -1.228 36.878 38.000 0.176 0.000 1.064 33 I HN 0.288 nan 8.210 nan 0.000 0.414 34 K N 1.187 121.550 120.400 -0.061 0.000 2.020 34 K HA -0.220 4.098 4.320 -0.002 0.000 0.212 34 K C 2.189 178.718 176.600 -0.118 0.000 1.050 34 K CA 2.052 58.287 56.287 -0.087 0.000 0.929 34 K CB -0.063 32.407 32.500 -0.050 0.000 0.714 34 K HN 0.258 nan 8.250 nan 0.000 0.443 35 A N 0.998 123.747 122.820 -0.119 0.000 1.902 35 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 35 A C 2.053 179.527 177.584 -0.182 0.000 1.181 35 A CA 1.425 53.384 52.037 -0.130 0.000 0.623 35 A CB -0.609 18.348 19.000 -0.072 0.000 0.818 35 A HN 0.419 nan 8.150 nan 0.000 0.443 36 L N 0.512 121.604 121.223 -0.219 0.000 2.046 36 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 36 L C 2.596 179.464 176.870 -0.003 0.000 1.077 36 L CA 3.028 57.809 54.840 -0.098 0.000 0.747 36 L CB -0.896 41.093 42.059 -0.116 0.000 0.896 36 L HN 0.527 nan 8.230 nan 0.000 0.432 37 T N -4.392 110.065 114.554 -0.161 0.000 3.043 37 T HA -0.039 4.310 4.350 -0.002 0.000 0.263 37 T C 1.559 176.006 174.700 -0.421 0.000 1.094 37 T CA 0.941 62.831 62.100 -0.350 0.000 1.127 37 T CB -0.435 68.132 68.868 -0.501 0.000 0.905 37 T HN 0.479 nan 8.240 nan 0.000 0.490 38 E N 0.600 120.598 120.200 -0.338 0.000 2.481 38 E HA -0.019 4.330 4.350 -0.002 0.000 0.195 38 E C -0.213 176.177 176.600 -0.349 0.000 1.047 38 E CA 0.062 56.272 56.400 -0.317 0.000 0.867 38 E CB -0.109 29.486 29.700 -0.176 0.000 0.858 38 E HN 0.610 nan 8.360 nan 0.000 0.513 39 H N 0.024 118.992 119.070 -0.169 0.000 2.791 39 H HA -0.162 4.393 4.556 -0.002 0.000 0.302 39 H C -0.403 174.445 175.328 -0.799 0.000 1.198 39 H CA 1.029 56.773 56.048 -0.506 0.000 1.145 39 H CB -2.069 27.528 29.762 -0.276 0.000 1.385 39 H HN 0.204 nan 8.280 nan 0.000 0.409 40 D N 0.218 120.361 120.400 -0.428 0.000 2.494 40 D HA 0.115 4.754 4.640 -0.002 0.000 0.217 40 D C 0.863 177.033 176.300 -0.216 0.000 1.153 40 D CA -0.420 53.414 54.000 -0.277 0.000 0.954 40 D CB -0.266 40.457 40.800 -0.129 0.000 1.034 40 D HN 0.161 nan 8.370 nan 0.000 0.518 41 Y N 1.313 121.658 120.300 0.074 0.000 2.373 41 Y HA -0.097 4.452 4.550 -0.002 0.000 0.293 41 Y C 2.404 178.347 175.900 0.072 0.000 1.129 41 Y CA 0.712 58.858 58.100 0.078 0.000 1.226 41 Y CB -0.425 38.079 38.460 0.073 0.000 1.000 41 Y HN 0.432 nan 8.280 nan 0.000 0.549 42 Q N -0.051 119.846 119.800 0.161 0.000 2.050 42 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 42 Q C 1.872 177.921 176.000 0.081 0.000 0.980 42 Q CA 2.445 58.313 55.803 0.108 0.000 0.840 42 Q CB -0.110 28.671 28.738 0.071 0.000 0.898 42 Q HN 0.406 nan 8.270 nan 0.000 0.424 43 T N 1.340 115.929 114.554 0.058 0.000 2.777 43 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 43 T C 1.702 176.472 174.700 0.116 0.000 1.040 43 T CA 1.165 63.299 62.100 0.057 0.000 1.141 43 T CB -0.275 68.620 68.868 0.045 0.000 0.868 43 T HN 0.222 nan 8.240 nan 0.000 0.444 44 L N 1.199 122.488 121.223 0.110 0.000 2.083 44 L HA 0.006 4.345 4.340 -0.002 0.000 0.209 44 L C 2.441 179.344 176.870 0.056 0.000 1.083 44 L CA 1.507 56.399 54.840 0.087 0.000 0.752 44 L CB -0.707 41.357 42.059 0.008 0.000 0.899 44 L HN 0.089 nan 8.230 nan 0.000 0.433 45 S N -0.531 115.255 115.700 0.144 0.000 2.442 45 S HA -0.130 4.339 4.470 -0.002 0.000 0.236 45 S C 1.791 176.462 174.600 0.118 0.000 1.007 45 S CA 0.737 59.058 58.200 0.202 0.000 0.965 45 S CB -0.299 63.033 63.200 0.220 0.000 0.773 45 S HN 0.385 nan 8.310 nan 0.000 0.504 46 K N 0.628 121.044 120.400 0.026 0.000 2.280 46 K HA -0.043 4.276 4.320 -0.002 0.000 0.202 46 K C 1.139 177.659 176.600 -0.134 0.000 1.047 46 K CA 1.065 57.301 56.287 -0.085 0.000 0.942 46 K CB -0.408 31.965 32.500 -0.211 0.000 0.739 46 K HN 0.543 nan 8.250 nan 0.000 0.457 47 Y N -0.866 119.422 120.300 -0.020 0.000 2.544 47 Y HA -0.018 4.530 4.550 -0.002 0.000 0.286 47 Y C 0.414 176.365 175.900 0.084 0.000 1.141 47 Y CA 0.061 58.185 58.100 0.041 0.000 1.299 47 Y CB 0.087 38.616 38.460 0.115 0.000 1.030 47 Y HN -0.103 nan 8.280 nan 0.000 0.543 48 Y N 1.002 121.494 120.300 0.319 0.000 2.457 48 Y HA 0.355 4.904 4.550 -0.002 0.000 0.333 48 Y C 0.227 176.220 175.900 0.155 0.000 1.119 48 Y CA -2.144 56.097 58.100 0.235 0.000 1.143 48 Y CB 0.867 39.459 38.460 0.220 0.000 1.230 48 Y HN 0.046 nan 8.280 nan 0.000 0.469 49 N N -0.589 118.301 118.700 0.316 0.000 3.278 49 N HA 0.315 5.054 4.740 -0.002 0.000 0.307 49 N C 0.553 176.144 175.510 0.135 0.000 1.551 49 N CA -1.029 52.133 53.050 0.187 0.000 0.794 49 N CB 0.642 39.214 38.487 0.142 0.000 1.770 49 N HN 0.469 nan 8.380 nan 0.000 0.612 50 R N -0.914 119.641 120.500 0.092 0.000 2.139 50 R HA -0.115 4.224 4.340 -0.002 0.000 0.243 50 R C -0.439 175.892 176.300 0.052 0.000 1.145 50 R CA 2.000 58.136 56.100 0.061 0.000 0.976 50 R CB -0.305 30.023 30.300 0.047 0.000 0.866 50 R HN 0.606 nan 8.270 nan 0.000 0.449 51 D N -0.284 120.153 120.400 0.063 0.000 2.379 51 D HA 0.069 4.708 4.640 -0.002 0.000 0.208 51 D C -0.061 176.274 176.300 0.059 0.000 1.065 51 D CA 0.134 54.163 54.000 0.048 0.000 0.848 51 D CB 0.533 41.358 40.800 0.042 0.000 0.949 51 D HN 0.049 nan 8.370 nan 0.000 0.509 52 S N 0.536 116.292 115.700 0.095 0.000 2.558 52 S HA 0.204 4.673 4.470 -0.002 0.000 0.288 52 S C 0.343 174.990 174.600 0.078 0.000 1.318 52 S CA -0.325 57.947 58.200 0.120 0.000 1.056 52 S CB 1.721 65.072 63.200 0.252 0.000 0.853 52 S HN -0.092 nan 8.310 nan 0.000 0.505 53 V N 3.569 123.537 119.914 0.091 0.000 2.495 53 V HA 0.485 4.604 4.120 -0.002 0.000 0.298 53 V C -0.728 175.475 176.094 0.182 0.000 1.031 53 V CA -0.729 61.626 62.300 0.090 0.000 0.871 53 V CB 1.303 33.140 31.823 0.025 0.000 0.988 53 V HN 0.809 nan 8.190 nan 0.000 0.432 54 F N 6.338 126.345 119.950 0.094 0.000 2.427 54 F HA 0.650 5.176 4.527 -0.002 0.000 0.348 54 F C -1.327 174.589 175.800 0.192 0.000 1.125 54 F CA -0.686 57.413 58.000 0.165 0.000 0.989 54 F CB 1.031 40.163 39.000 0.219 0.000 1.165 54 F HN 0.525 nan 8.300 nan 0.000 0.442 55 Y N 6.572 126.450 120.300 -0.704 0.000 2.326 55 Y HA 0.334 4.883 4.550 -0.002 0.000 0.331 55 Y C -1.103 174.367 175.900 -0.716 0.000 0.962 55 Y CA -1.703 56.055 58.100 -0.569 0.000 1.167 55 Y CB 0.882 39.171 38.460 -0.286 0.000 1.148 55 Y HN 0.590 nan 8.280 nan 0.000 0.463 56 D N 5.956 125.987 120.400 -0.614 0.000 2.441 56 D HA 0.118 4.757 4.640 -0.002 0.000 0.221 56 D C 0.860 176.819 176.300 -0.569 0.000 1.156 56 D CA 0.042 53.771 54.000 -0.452 0.000 0.896 56 D CB 0.955 41.743 40.800 -0.020 0.000 1.028 56 D HN 0.809 nan 8.370 nan 0.000 0.509 57 K N 1.508 121.362 120.400 -0.911 0.000 2.097 57 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 57 K C 1.570 177.996 176.600 -0.289 0.000 1.049 57 K CA 1.571 57.323 56.287 -0.891 0.000 0.933 57 K CB 0.200 32.277 32.500 -0.705 0.000 0.717 57 K HN 0.387 nan 8.250 nan 0.000 0.442 58 T N -1.917 112.545 114.554 -0.152 0.000 3.035 58 T HA 0.042 4.391 4.350 -0.002 0.000 0.268 58 T C 1.598 176.387 174.700 0.149 0.000 1.109 58 T CA 0.806 62.926 62.100 0.032 0.000 1.119 58 T CB 0.102 68.999 68.868 0.048 0.000 0.900 58 T HN 0.219 nan 8.240 nan 0.000 0.503 59 A N 0.945 123.830 122.820 0.109 0.000 2.390 59 A HA 0.334 4.653 4.320 -0.002 0.000 0.232 59 A C 0.458 178.047 177.584 0.009 0.000 1.233 59 A CA -0.086 51.983 52.037 0.054 0.000 0.907 59 A CB 0.033 19.077 19.000 0.074 0.000 0.967 59 A HN 0.308 nan 8.150 nan 0.000 0.512 60 D N 1.265 121.678 120.400 0.021 0.000 2.708 60 D HA -0.125 4.513 4.640 -0.002 0.000 0.236 60 D C 0.117 176.440 176.300 0.038 0.000 1.146 60 D CA 1.758 55.798 54.000 0.066 0.000 0.662 60 D CB -1.796 39.018 40.800 0.024 0.000 1.059 60 D HN 0.698 nan 8.370 nan 0.000 0.428 61 T N -2.378 112.206 114.554 0.049 0.000 2.876 61 T HA 0.679 5.027 4.350 -0.002 0.000 0.289 61 T C -0.353 174.323 174.700 -0.040 0.000 1.014 61 T CA -0.939 61.118 62.100 -0.071 0.000 0.986 61 T CB 3.498 72.337 68.868 -0.049 0.000 1.021 61 T HN 0.185 nan 8.240 nan 0.000 0.458 62 K N 1.770 121.988 120.400 -0.304 0.000 2.501 62 K HA 0.556 4.875 4.320 -0.002 0.000 0.252 62 K C -2.070 174.213 176.600 -0.530 0.000 0.934 62 K CA -0.845 55.298 56.287 -0.241 0.000 0.797 62 K CB 1.874 34.223 32.500 -0.253 0.000 1.270 62 K HN 0.729 nan 8.250 nan 0.000 0.431 63 Y N 3.225 123.518 120.300 -0.011 0.000 2.406 63 Y HA 0.494 5.042 4.550 -0.002 0.000 0.340 63 Y C -0.331 175.560 175.900 -0.016 0.000 0.975 63 Y CA -0.770 57.298 58.100 -0.054 0.000 1.056 63 Y CB 1.730 40.118 38.460 -0.120 0.000 1.210 63 Y HN 0.308 nan 8.280 nan 0.000 0.448 64 I N 2.900 123.520 120.570 0.083 0.000 2.436 64 I HA 0.742 4.911 4.170 -0.002 0.000 0.289 64 I C 0.203 176.331 176.117 0.019 0.000 1.010 64 I CA -0.765 60.555 61.300 0.033 0.000 1.098 64 I CB 1.778 39.775 38.000 -0.006 0.000 1.266 64 I HN 0.792 nan 8.210 nan 0.000 0.434 65 G N 3.392 112.191 108.800 -0.002 0.000 2.719 65 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.686 65 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.686 65 G C 0.312 175.171 174.900 -0.067 0.000 1.201 65 G CA -0.305 44.791 45.100 -0.006 0.000 0.768 65 G HN 0.653 nan 8.290 nan 0.000 0.629 66 T N 1.121 115.662 114.554 -0.020 0.000 2.649 66 T HA -0.288 4.061 4.350 -0.002 0.000 0.268 66 T C 2.436 177.123 174.700 -0.022 0.000 1.036 66 T CA 2.232 64.334 62.100 0.003 0.000 1.157 66 T CB -0.162 68.794 68.868 0.146 0.000 0.861 66 T HN 0.770 nan 8.240 nan 0.000 0.445 67 R N 0.699 121.198 120.500 -0.002 0.000 2.070 67 R HA -0.086 4.253 4.340 -0.002 0.000 0.233 67 R C 2.734 179.014 176.300 -0.034 0.000 1.137 67 R CA 1.820 57.915 56.100 -0.009 0.000 0.945 67 R CB -0.375 29.927 30.300 0.003 0.000 0.845 67 R HN 0.283 nan 8.270 nan 0.000 0.430 68 S N 0.432 116.121 115.700 -0.017 0.000 2.368 68 S HA -0.097 4.372 4.470 -0.002 0.000 0.225 68 S C 1.904 176.472 174.600 -0.053 0.000 1.030 68 S CA 1.362 59.568 58.200 0.011 0.000 0.999 68 S CB -0.176 63.080 63.200 0.093 0.000 0.844 68 S HN 0.297 nan 8.310 nan 0.000 0.459 69 I N 1.206 121.714 120.570 -0.105 0.000 2.233 69 I HA -0.113 4.055 4.170 -0.002 0.000 0.243 69 I C 1.997 178.010 176.117 -0.174 0.000 1.093 69 I CA 0.873 62.073 61.300 -0.166 0.000 1.380 69 I CB -0.288 37.477 38.000 -0.392 0.000 1.067 69 I HN 0.234 nan 8.210 nan 0.000 0.413 70 I N 1.151 121.628 120.570 -0.155 0.000 2.286 70 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 70 I C 2.839 178.778 176.117 -0.297 0.000 1.115 70 I CA 1.551 62.749 61.300 -0.171 0.000 1.392 70 I CB -1.262 36.703 38.000 -0.057 0.000 1.065 70 I HN 0.189 nan 8.210 nan 0.000 0.418 71 A N 0.818 123.514 122.820 -0.206 0.000 1.933 71 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 71 A C 2.238 179.674 177.584 -0.247 0.000 1.175 71 A CA 1.481 53.398 52.037 -0.201 0.000 0.628 71 A CB -0.950 17.982 19.000 -0.114 0.000 0.814 71 A HN 0.435 nan 8.150 nan 0.000 0.444 72 F N 0.611 120.280 119.950 -0.469 0.000 2.113 72 F HA -0.056 4.469 4.527 -0.002 0.000 0.297 72 F C 1.762 177.225 175.800 -0.563 0.000 1.103 72 F CA 1.532 59.145 58.000 -0.645 0.000 1.248 72 F CB -0.498 37.769 39.000 -1.221 0.000 0.999 72 F HN 0.120 nan 8.300 nan 0.000 0.475 73 L N 0.191 120.878 121.223 -0.894 0.000 2.056 73 L HA -0.212 4.127 4.340 -0.002 0.000 0.207 73 L C 2.609 179.094 176.870 -0.642 0.000 1.078 73 L CA 1.489 55.785 54.840 -0.907 0.000 0.749 73 L CB -0.941 40.877 42.059 -0.401 0.000 0.901 73 L HN 0.231 nan 8.230 nan 0.000 0.433 74 Q N -0.351 119.088 119.800 -0.601 0.000 2.030 74 Q HA -0.223 4.116 4.340 -0.002 0.000 0.204 74 Q C 2.404 178.213 176.000 -0.317 0.000 0.986 74 Q CA 1.457 56.976 55.803 -0.473 0.000 0.843 74 Q CB -0.173 28.271 28.738 -0.490 0.000 0.904 74 Q HN 0.387 nan 8.270 nan 0.000 0.420 75 R N 0.101 120.409 120.500 -0.320 0.000 2.097 75 R HA -0.150 4.189 4.340 -0.002 0.000 0.236 75 R C 2.548 178.677 176.300 -0.285 0.000 1.135 75 R CA 1.808 57.760 56.100 -0.246 0.000 0.934 75 R CB -0.297 29.880 30.300 -0.205 0.000 0.846 75 R HN 0.150 nan 8.270 nan 0.000 0.431 76 S N -0.545 114.869 115.700 -0.476 0.000 2.356 76 S HA -0.144 4.325 4.470 -0.002 0.000 0.223 76 S C 1.327 175.711 174.600 -0.359 0.000 1.032 76 S CA 1.284 59.159 58.200 -0.542 0.000 1.005 76 S CB -0.226 62.347 63.200 -1.046 0.000 0.867 76 S HN 0.542 nan 8.310 nan 0.000 0.449 77 H N -0.013 118.872 119.070 -0.309 0.000 2.517 77 H HA 0.280 4.835 4.556 -0.002 0.000 0.282 77 H C 0.179 175.336 175.328 -0.285 0.000 1.023 77 H CA -0.459 55.402 56.048 -0.312 0.000 1.169 77 H CB 0.224 29.767 29.762 -0.364 0.000 1.454 77 H HN 0.166 nan 8.280 nan 0.000 0.556 78 E N 0.898 121.034 120.200 -0.108 0.000 2.493 78 E HA 0.005 4.354 4.350 -0.002 0.000 0.255 78 E C 1.249 177.810 176.600 -0.065 0.000 0.999 78 E CA 0.847 57.194 56.400 -0.088 0.000 0.934 78 E CB -0.111 29.542 29.700 -0.079 0.000 0.940 78 E HN 0.543 nan 8.360 nan 0.000 0.473 79 G N 3.052 111.812 108.800 -0.067 0.000 2.162 79 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 79 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 79 G C 0.258 175.138 174.900 -0.033 0.000 0.976 79 G CA 0.137 45.215 45.100 -0.037 0.000 0.655 79 G HN 0.601 nan 8.290 nan 0.000 0.533 80 V N 1.201 121.071 119.914 -0.074 0.000 2.617 80 V HA 0.169 4.287 4.120 -0.002 0.000 0.304 80 V C 1.938 178.049 176.094 0.029 0.000 1.040 80 V CA 0.960 63.236 62.300 -0.039 0.000 1.149 80 V CB 1.246 33.001 31.823 -0.114 0.000 0.914 80 V HN 0.325 nan 8.190 nan 0.000 0.487 81 L N 3.486 124.742 121.223 0.056 0.000 2.253 81 L HA 0.272 4.611 4.340 -0.002 0.000 0.205 81 L C 0.669 177.604 176.870 0.109 0.000 1.078 81 L CA 0.808 55.690 54.840 0.070 0.000 0.805 81 L CB 0.081 42.167 42.059 0.044 0.000 0.963 81 L HN 0.664 nan 8.230 nan 0.000 0.459 82 E N -0.558 119.722 120.200 0.133 0.000 2.308 82 E HA 0.466 4.815 4.350 -0.002 0.000 0.275 82 E C -1.663 175.097 176.600 0.268 0.000 0.890 82 E CA -0.561 55.934 56.400 0.158 0.000 0.754 82 E CB 2.937 32.703 29.700 0.110 0.000 1.207 82 E HN -0.183 nan 8.360 nan 0.000 0.426 83 F N 2.194 122.156 119.950 0.020 0.000 2.605 83 F HA 0.478 5.004 4.527 -0.001 0.000 0.320 83 F C -1.739 174.047 175.800 -0.024 0.000 1.159 83 F CA -0.732 57.267 58.000 -0.002 0.000 0.999 83 F CB 1.702 40.649 39.000 -0.088 0.000 1.258 83 F HN 0.435 nan 8.300 nan 0.000 0.464 84 D N 3.615 123.855 120.400 -0.267 0.000 2.622 84 D HA 0.353 4.992 4.640 -0.002 0.000 0.255 84 D C -2.125 174.003 176.300 -0.288 0.000 1.246 84 D CA -0.121 53.670 54.000 -0.348 0.000 0.795 84 D CB 2.286 42.975 40.800 -0.185 0.000 1.369 84 D HN 0.228 nan 8.370 nan 0.000 0.425 85 F N 2.024 121.668 119.950 -0.511 0.000 2.430 85 F HA 0.464 4.990 4.527 -0.001 0.000 0.362 85 F C -0.645 174.929 175.800 -0.377 0.000 1.103 85 F CA -1.046 56.586 58.000 -0.613 0.000 1.045 85 F CB 0.145 38.666 39.000 -0.797 0.000 1.276 85 F HN 0.144 nan 8.300 nan 0.000 0.444 86 N N 7.113 125.693 118.700 -0.199 0.000 2.482 86 N HA 0.321 5.060 4.740 -0.002 0.000 0.242 86 N C -0.525 174.746 175.510 -0.398 0.000 1.100 86 N CA -0.182 52.700 53.050 -0.280 0.000 0.946 86 N CB 0.780 39.141 38.487 -0.210 0.000 1.227 86 N HN 0.441 nan 8.380 nan 0.000 0.508 87 I N 1.921 122.150 120.570 -0.567 0.000 2.396 87 I HA -0.007 4.162 4.170 -0.002 0.000 0.289 87 I C 1.165 177.124 176.117 -0.263 0.000 1.056 87 I CA 0.091 61.027 61.300 -0.607 0.000 1.365 87 I CB 0.976 38.593 38.000 -0.639 0.000 1.407 87 I HN 0.574 nan 8.210 nan 0.000 0.509 88 E N 3.334 123.446 120.200 -0.147 0.000 2.127 88 E HA 0.000 4.349 4.350 -0.002 0.000 0.191 88 E C -0.031 176.619 176.600 0.084 0.000 0.964 88 E CA 0.578 56.966 56.400 -0.020 0.000 0.832 88 E CB 0.367 30.082 29.700 0.024 0.000 0.790 88 E HN 0.560 nan 8.360 nan 0.000 0.465 92 N N -0.423 118.388 118.700 0.186 0.000 2.591 92 N HA 0.552 5.291 4.740 -0.002 0.000 0.263 92 N C -2.067 173.541 175.510 0.163 0.000 1.308 92 N CA -0.613 52.496 53.050 0.099 0.000 0.837 92 N CB 2.403 40.915 38.487 0.042 0.000 1.548 92 N HN 0.730 nan 8.380 nan 0.000 0.493 93 T N 0.672 115.301 114.554 0.125 0.000 2.815 93 T HA 0.597 4.946 4.350 -0.002 0.000 0.289 93 T C 0.924 175.668 174.700 0.073 0.000 1.000 93 T CA 0.466 62.627 62.100 0.101 0.000 0.958 93 T CB 0.798 69.730 68.868 0.106 0.000 0.944 93 T HN 0.921 nan 8.240 nan 0.000 0.442 94 G N 5.961 114.799 108.800 0.063 0.000 2.684 94 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.332 94 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.332 94 G C -1.268 173.673 174.900 0.068 0.000 1.306 94 G CA 0.472 45.607 45.100 0.057 0.000 1.002 94 G HN 0.590 nan 8.290 nan 0.000 0.545 95 P HA 0.198 nan 4.420 nan 0.000 0.245 95 P C 0.557 177.927 177.300 0.118 0.000 1.212 95 P CA 0.455 63.624 63.100 0.114 0.000 0.774 95 P CB 0.102 31.865 31.700 0.106 0.000 0.999 96 L N 1.057 122.322 121.223 0.070 0.000 2.257 96 L HA 0.301 4.640 4.340 -0.002 0.000 0.290 96 L C -0.613 176.263 176.870 0.010 0.000 1.044 96 L CA -0.563 54.296 54.840 0.032 0.000 0.810 96 L CB 1.213 43.282 42.059 0.017 0.000 1.193 96 L HN -0.329 nan 8.230 nan 0.000 0.425 97 V N 6.052 125.962 119.914 -0.006 0.000 2.435 97 V HA 0.589 4.708 4.120 -0.002 0.000 0.290 97 V C 0.159 176.139 176.094 -0.189 0.000 1.030 97 V CA -0.588 61.668 62.300 -0.073 0.000 0.881 97 V CB 1.603 33.447 31.823 0.035 0.000 0.983 97 V HN 0.607 nan 8.190 nan 0.000 0.445 101 G N 4.649 113.583 108.800 0.224 0.000 2.435 101 G HA2 0.366 4.325 3.960 -0.002 0.000 0.228 101 G HA3 0.366 4.325 3.960 -0.002 0.000 0.228 101 G C -2.074 173.018 174.900 0.319 0.000 1.198 101 G CA -0.552 44.644 45.100 0.160 0.000 0.948 101 G HN 0.461 nan 8.290 nan 0.000 0.487 102 N N -0.263 118.633 118.700 0.325 0.000 2.371 102 N HA 0.405 5.144 4.740 -0.002 0.000 0.291 102 N C -1.934 173.830 175.510 0.423 0.000 1.053 102 N CA -0.298 52.957 53.050 0.342 0.000 0.870 102 N CB 2.529 41.200 38.487 0.306 0.000 1.503 102 N HN 0.363 nan 8.380 nan 0.000 0.485 103 Y N 1.355 121.833 120.300 0.297 0.000 2.341 103 Y HA 0.234 4.783 4.550 -0.001 0.000 0.340 103 Y C 0.639 176.673 175.900 0.224 0.000 0.997 103 Y CA -0.224 58.028 58.100 0.252 0.000 1.149 103 Y CB 0.703 39.239 38.460 0.127 0.000 1.171 103 Y HN 0.296 nan 8.280 nan 0.000 0.494 104 H N 5.093 124.311 119.070 0.248 0.000 2.476 104 H HA 0.491 5.046 4.556 -0.002 0.000 0.328 104 H C -1.054 174.445 175.328 0.286 0.000 1.073 104 H CA -0.760 55.403 56.048 0.192 0.000 1.229 104 H CB 2.165 31.985 29.762 0.096 0.000 1.432 104 H HN 0.537 nan 8.280 nan 0.000 0.477 105 L N 3.621 125.010 121.223 0.277 0.000 2.470 105 L HA 0.422 4.761 4.340 -0.002 0.000 0.268 105 L C -1.066 175.840 176.870 0.060 0.000 0.964 105 L CA -0.638 54.337 54.840 0.225 0.000 0.839 105 L CB 2.138 44.303 42.059 0.178 0.000 1.276 105 L HN 0.514 nan 8.230 nan 0.000 0.403 106 R N 3.769 124.306 120.500 0.061 0.000 2.476 106 R HA 0.830 5.169 4.340 -0.002 0.000 0.305 106 R C -0.892 175.407 176.300 -0.002 0.000 0.965 106 R CA -0.137 55.965 56.100 0.005 0.000 0.867 106 R CB 1.880 32.200 30.300 0.035 0.000 1.176 106 R HN 0.857 nan 8.270 nan 0.000 0.447 107 G N 3.443 112.217 108.800 -0.042 0.000 2.342 107 G HA2 0.262 4.221 3.960 -0.002 0.000 0.297 107 G HA3 0.262 4.221 3.960 -0.002 0.000 0.297 107 G C -3.132 171.767 174.900 -0.001 0.000 1.313 107 G CA -0.958 44.137 45.100 -0.007 0.000 0.830 107 G HN 0.348 nan 8.290 nan 0.000 0.506 108 P HA 0.205 nan 4.420 nan 0.000 0.264 108 P C 0.832 178.220 177.300 0.147 0.000 1.183 108 P CA 0.585 63.724 63.100 0.065 0.000 0.763 108 P CB 0.906 32.639 31.700 0.056 0.000 0.807 109 G N 2.096 110.974 108.800 0.129 0.000 3.189 109 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.225 109 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.225 109 G C 1.058 176.109 174.900 0.251 0.000 1.159 109 G CA -0.006 45.227 45.100 0.222 0.000 0.763 109 G HN 0.334 nan 8.290 nan 0.000 0.549 110 E N 0.794 121.086 120.200 0.154 0.000 2.058 110 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 110 E C 2.462 179.081 176.600 0.031 0.000 0.997 110 E CA 1.170 57.614 56.400 0.073 0.000 0.801 110 E CB -0.140 29.579 29.700 0.032 0.000 0.746 110 E HN 0.478 nan 8.360 nan 0.000 0.450 111 Q N -1.007 118.774 119.800 -0.032 0.000 2.291 111 Q HA -0.079 4.260 4.340 -0.002 0.000 0.206 111 Q C 0.758 176.547 176.000 -0.350 0.000 0.976 111 Q CA 0.792 56.445 55.803 -0.249 0.000 0.875 111 Q CB 0.004 28.467 28.738 -0.458 0.000 0.927 111 Q HN 0.313 nan 8.270 nan 0.000 0.450 112 F N -1.012 118.932 119.950 -0.009 0.000 2.641 112 F HA 0.304 4.830 4.527 -0.002 0.000 0.302 112 F C 1.288 177.086 175.800 -0.004 0.000 1.098 112 F CA 0.219 58.216 58.000 -0.004 0.000 1.318 112 F CB 0.640 39.647 39.000 0.011 0.000 1.035 112 F HN 0.027 nan 8.300 nan 0.000 0.551 113 G N 0.716 109.583 108.800 0.112 0.000 2.160 113 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.251 113 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.251 113 G C 0.349 175.297 174.900 0.080 0.000 1.008 113 G CA -0.124 45.021 45.100 0.074 0.000 0.724 113 G HN 0.216 nan 8.290 nan 0.000 0.514 114 K N 0.831 121.294 120.400 0.106 0.000 2.682 114 K HA 0.291 4.610 4.320 -0.002 0.000 0.189 114 K C -2.591 174.047 176.600 0.064 0.000 1.062 114 K CA -1.558 54.773 56.287 0.074 0.000 0.997 114 K CB 2.146 34.687 32.500 0.068 0.000 1.405 114 K HN 0.279 nan 8.250 nan 0.000 0.588 115 P HA 0.014 nan 4.420 nan 0.000 0.269 115 P C 0.784 178.102 177.300 0.029 0.000 1.209 115 P CA 0.614 63.737 63.100 0.038 0.000 0.776 115 P CB 0.717 32.432 31.700 0.025 0.000 0.876 116 G N 1.189 110.005 108.800 0.026 0.000 2.155 116 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.257 116 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.257 116 G C -0.013 174.898 174.900 0.018 0.000 0.983 116 G CA 0.359 45.470 45.100 0.019 0.000 0.676 116 G HN 0.620 nan 8.290 nan 0.000 0.528 117 K N -0.718 119.695 120.400 0.022 0.000 2.444 117 K HA 0.701 5.020 4.320 -0.002 0.000 0.252 117 K C -0.287 176.319 176.600 0.011 0.000 0.993 117 K CA -1.213 55.083 56.287 0.014 0.000 0.847 117 K CB 1.689 34.196 32.500 0.012 0.000 1.340 117 K HN -0.013 nan 8.250 nan 0.000 0.446 118 I N 3.386 123.955 120.570 -0.001 0.000 2.331 118 I HA 0.244 4.413 4.170 -0.002 0.000 0.292 118 I C -0.009 176.084 176.117 -0.040 0.000 0.998 118 I CA -0.650 60.641 61.300 -0.015 0.000 1.267 118 I CB 0.686 38.681 38.000 -0.008 0.000 1.386 118 I HN 0.541 nan 8.210 nan 0.000 0.476 119 I N 3.544 124.061 120.570 -0.088 0.000 2.707 119 I HA 0.662 4.831 4.170 -0.002 0.000 0.309 119 I C -0.463 175.567 176.117 -0.145 0.000 1.001 119 I CA -0.375 60.840 61.300 -0.141 0.000 1.129 119 I CB 1.685 39.537 38.000 -0.248 0.000 1.308 119 I HN 0.339 nan 8.210 nan 0.000 0.466 120 D N 4.403 124.729 120.400 -0.123 0.000 2.616 120 D HA 0.520 5.159 4.640 -0.002 0.000 0.238 120 D C -1.303 174.948 176.300 -0.083 0.000 1.354 120 D CA -0.171 53.783 54.000 -0.077 0.000 0.970 120 D CB 1.546 42.329 40.800 -0.029 0.000 1.369 120 D HN 0.788 nan 8.370 nan 0.000 0.585 121 I N -0.471 120.045 120.570 -0.090 0.000 2.828 121 I HA 0.930 5.099 4.170 -0.002 0.000 0.302 121 I C -1.258 174.783 176.117 -0.127 0.000 1.101 121 I CA -1.169 60.076 61.300 -0.092 0.000 1.031 121 I CB 2.475 40.417 38.000 -0.096 0.000 1.231 121 I HN 0.309 nan 8.210 nan 0.000 0.427 122 A N 6.063 128.770 122.820 -0.188 0.000 2.457 122 A HA 0.757 5.076 4.320 -0.002 0.000 0.283 122 A C -1.122 176.368 177.584 -0.157 0.000 1.166 122 A CA -0.373 51.415 52.037 -0.414 0.000 0.740 122 A CB 0.800 19.375 19.000 -0.709 0.000 1.181 122 A HN 0.509 nan 8.150 nan 0.000 0.446 123 I N 3.637 124.190 120.570 -0.028 0.000 2.382 123 I HA 0.369 4.538 4.170 -0.002 0.000 0.286 123 I C -2.561 173.623 176.117 0.112 0.000 1.002 123 I CA -2.867 58.463 61.300 0.051 0.000 1.135 123 I CB 1.277 39.321 38.000 0.074 0.000 1.288 123 I HN 0.269 nan 8.210 nan 0.000 0.448 124 P HA 0.306 nan 4.420 nan 0.000 0.266 124 P C 0.071 177.442 177.300 0.119 0.000 1.195 124 P CA 0.077 63.247 63.100 0.117 0.000 0.768 124 P CB 0.767 32.510 31.700 0.072 0.000 0.838 125 G N 0.660 109.581 108.800 0.202 0.000 2.698 125 G HA2 0.536 4.495 3.960 -0.002 0.000 0.293 125 G HA3 0.536 4.495 3.960 -0.002 0.000 0.293 125 G C -1.900 173.130 174.900 0.216 0.000 1.437 125 G CA -0.483 44.714 45.100 0.162 0.000 0.852 125 G HN 0.323 nan 8.290 nan 0.000 0.499 126 V N 0.459 120.455 119.914 0.137 0.000 2.487 126 V HA 0.705 4.824 4.120 -0.002 0.000 0.298 126 V C -0.156 176.005 176.094 0.112 0.000 1.028 126 V CA -0.520 61.872 62.300 0.153 0.000 0.860 126 V CB 1.855 33.732 31.823 0.090 0.000 0.991 126 V HN 0.786 nan 8.190 nan 0.000 0.427 127 T N 3.225 117.879 114.554 0.167 0.000 2.812 127 T HA 0.572 4.921 4.350 -0.002 0.000 0.282 127 T C 0.009 174.748 174.700 0.064 0.000 0.990 127 T CA -0.428 61.743 62.100 0.118 0.000 0.960 127 T CB 1.506 70.489 68.868 0.191 0.000 0.948 127 T HN 0.904 nan 8.240 nan 0.000 0.438 128 T N 1.761 116.313 114.554 -0.003 0.000 2.895 128 T HA 0.820 5.169 4.350 -0.002 0.000 0.283 128 T C -0.629 174.022 174.700 -0.082 0.000 1.014 128 T CA -0.906 61.164 62.100 -0.050 0.000 1.037 128 T CB 0.651 69.481 68.868 -0.064 0.000 1.006 128 T HN 0.392 nan 8.240 nan 0.000 0.468 129 L N 1.595 122.739 121.223 -0.132 0.000 2.438 129 L HA 0.587 4.926 4.340 -0.002 0.000 0.270 129 L C -0.387 176.296 176.870 -0.311 0.000 0.972 129 L CA -0.948 53.700 54.840 -0.319 0.000 0.831 129 L CB 2.387 44.185 42.059 -0.435 0.000 1.273 129 L HN 0.696 nan 8.230 nan 0.000 0.405 130 K N 2.695 122.872 120.400 -0.371 0.000 2.274 130 K HA 0.661 4.980 4.320 -0.002 0.000 0.262 130 K C -1.540 174.872 176.600 -0.314 0.000 0.961 130 K CA -0.359 55.803 56.287 -0.208 0.000 0.833 130 K CB 1.189 33.634 32.500 -0.092 0.000 1.102 130 K HN 0.266 nan 8.250 nan 0.000 0.436 131 F N 1.566 121.514 119.950 -0.003 0.000 2.492 131 F HA 0.204 4.730 4.527 -0.002 0.000 0.327 131 F C 0.470 176.290 175.800 0.034 0.000 1.079 131 F CA -0.735 57.279 58.000 0.024 0.000 0.967 131 F CB 1.337 40.356 39.000 0.031 0.000 1.169 131 F HN 0.473 nan 8.300 nan 0.000 0.472 132 D N 4.596 125.140 120.400 0.240 0.000 2.339 132 D HA 0.096 4.735 4.640 -0.002 0.000 0.256 132 D C -1.550 174.833 176.300 0.138 0.000 1.214 132 D CA -1.825 52.265 54.000 0.150 0.000 0.877 132 D CB 1.506 42.380 40.800 0.122 0.000 1.111 132 D HN 0.184 nan 8.370 nan 0.000 0.478 133 P HA -0.113 nan 4.420 nan 0.000 0.222 133 P C 0.699 178.032 177.300 0.055 0.000 1.147 133 P CA 0.731 63.874 63.100 0.072 0.000 0.790 133 P CB 0.521 32.255 31.700 0.057 0.000 0.780 134 N N -0.445 118.288 118.700 0.056 0.000 2.300 134 N HA -0.045 4.694 4.740 -0.002 0.000 0.179 134 N C 1.699 177.234 175.510 0.042 0.000 1.016 134 N CA 2.035 55.110 53.050 0.042 0.000 0.876 134 N CB -0.351 38.159 38.487 0.039 0.000 0.979 134 N HN 0.343 nan 8.380 nan 0.000 0.432 135 T N -3.149 111.441 114.554 0.059 0.000 2.955 135 T HA 0.157 4.506 4.350 -0.002 0.000 0.251 135 T C 0.572 175.310 174.700 0.064 0.000 1.002 135 T CA -0.065 62.069 62.100 0.056 0.000 0.970 135 T CB 0.665 69.575 68.868 0.069 0.000 1.091 135 T HN 0.075 nan 8.240 nan 0.000 0.495 136 Q N 0.094 119.955 119.800 0.100 0.000 2.429 136 Q HA -0.145 4.194 4.340 -0.002 0.000 0.232 136 Q C -0.305 175.863 176.000 0.280 0.000 0.724 136 Q CA 0.489 56.366 55.803 0.123 0.000 1.287 136 Q CB -1.439 27.305 28.738 0.010 0.000 1.429 136 Q HN 0.614 nan 8.270 nan 0.000 0.721 137 R N 0.613 121.279 120.500 0.276 0.000 2.500 137 R HA 0.430 4.769 4.340 -0.002 0.000 0.275 137 R C 0.060 176.583 176.300 0.373 0.000 1.051 137 R CA -0.787 55.512 56.100 0.332 0.000 1.088 137 R CB 0.589 31.015 30.300 0.209 0.000 1.063 137 R HN 0.037 nan 8.270 nan 0.000 0.511 138 L N 2.397 123.797 121.223 0.294 0.000 2.477 138 L HA -0.016 4.323 4.340 -0.002 0.000 0.272 138 L C 1.356 178.245 176.870 0.031 0.000 1.157 138 L CA 0.819 55.616 54.840 -0.073 0.000 0.889 138 L CB 1.003 43.002 42.059 -0.099 0.000 1.158 138 L HN 0.854 nan 8.230 nan 0.000 0.473 139 T N 0.944 115.464 114.554 -0.057 0.000 2.901 139 T HA 0.123 4.472 4.350 -0.002 0.000 0.252 139 T C 0.537 175.231 174.700 -0.010 0.000 1.035 139 T CA 0.413 62.515 62.100 0.003 0.000 1.142 139 T CB -0.023 68.848 68.868 0.006 0.000 0.869 139 T HN 0.606 nan 8.240 nan 0.000 0.442 140 E N 0.086 120.238 120.200 -0.079 0.000 2.321 140 E HA 0.369 4.718 4.350 -0.002 0.000 0.278 140 E C -1.745 174.796 176.600 -0.099 0.000 0.902 140 E CA -0.712 55.662 56.400 -0.044 0.000 0.758 140 E CB 2.050 31.732 29.700 -0.029 0.000 1.213 140 E HN 0.365 nan 8.360 nan 0.000 0.426 141 Q N 3.145 122.938 119.800 -0.012 0.000 2.316 141 Q HA 0.554 4.893 4.340 -0.002 0.000 0.264 141 Q C -1.671 174.284 176.000 -0.074 0.000 0.987 141 Q CA -0.787 55.009 55.803 -0.013 0.000 0.852 141 Q CB 1.834 30.703 28.738 0.219 0.000 1.287 141 Q HN 0.363 nan 8.270 nan 0.000 0.448 142 V N 3.708 123.563 119.914 -0.097 0.000 2.487 142 V HA 0.367 4.486 4.120 -0.002 0.000 0.298 142 V C -0.960 175.026 176.094 -0.181 0.000 1.028 142 V CA -0.836 61.356 62.300 -0.179 0.000 0.860 142 V CB 1.939 33.697 31.823 -0.107 0.000 0.991 142 V HN 0.816 nan 8.190 nan 0.000 0.427 143 D N 3.956 124.182 120.400 -0.290 0.000 2.185 143 D HA 0.754 5.393 4.640 -0.002 0.000 0.247 143 D C -0.359 175.816 176.300 -0.208 0.000 1.027 143 D CA -0.103 53.788 54.000 -0.182 0.000 0.861 143 D CB 2.214 42.940 40.800 -0.122 0.000 1.202 143 D HN 0.307 nan 8.370 nan 0.000 0.453 147 Y N 1.016 121.341 120.300 0.042 0.000 2.395 147 Y HA -0.015 4.534 4.550 -0.002 0.000 0.293 147 Y C 2.351 178.280 175.900 0.048 0.000 1.123 147 Y CA 0.890 59.021 58.100 0.051 0.000 1.227 147 Y CB -0.137 38.349 38.460 0.043 0.000 1.012 147 Y HN 0.380 nan 8.280 nan 0.000 0.552 148 Q N 0.351 120.251 119.800 0.166 0.000 2.084 148 Q HA -0.072 4.267 4.340 -0.002 0.000 0.202 148 Q C 1.003 177.055 176.000 0.087 0.000 0.978 148 Q CA 1.372 57.240 55.803 0.110 0.000 0.844 148 Q CB -0.560 28.223 28.738 0.075 0.000 0.898 148 Q HN 0.274 nan 8.270 nan 0.000 0.426 152 D N 2.057 122.490 120.400 0.055 0.000 2.144 152 D HA -0.028 4.611 4.640 -0.002 0.000 0.199 152 D C 1.923 178.240 176.300 0.029 0.000 0.984 152 D CA 1.405 55.428 54.000 0.038 0.000 0.834 152 D CB -0.292 40.529 40.800 0.034 0.000 0.955 152 D HN 0.632 nan 8.370 nan 0.000 0.465 153 Q N -0.165 119.651 119.800 0.027 0.000 2.167 153 Q HA 0.000 4.339 4.340 -0.002 0.000 0.202 153 Q C 2.297 178.302 176.000 0.007 0.000 0.970 153 Q CA 0.545 56.354 55.803 0.011 0.000 0.855 153 Q CB 0.017 28.754 28.738 -0.001 0.000 0.911 153 Q HN 0.306 nan 8.270 nan 0.000 0.438 154 L N 0.564 121.798 121.223 0.019 0.000 2.291 154 L HA -0.151 4.188 4.340 -0.002 0.000 0.214 154 L C 2.352 179.234 176.870 0.021 0.000 1.120 154 L CA 0.385 55.235 54.840 0.017 0.000 0.799 154 L CB -0.252 41.834 42.059 0.044 0.000 0.925 154 L HN 0.245 nan 8.230 nan 0.000 0.446 155 Q N 0.124 119.938 119.800 0.024 0.000 2.133 155 Q HA -0.226 4.113 4.340 -0.002 0.000 0.208 155 Q C 2.184 178.193 176.000 0.015 0.000 0.991 155 Q CA 2.100 57.915 55.803 0.021 0.000 0.867 155 Q CB -0.436 28.314 28.738 0.021 0.000 0.911 155 Q HN 0.617 nan 8.270 nan 0.000 0.417 156 S N -0.745 114.961 115.700 0.011 0.000 2.671 156 S HA 0.128 4.597 4.470 -0.002 0.000 0.220 156 S C 0.565 175.168 174.600 0.004 0.000 0.951 156 S CA -0.237 57.967 58.200 0.007 0.000 0.932 156 S CB 0.223 63.426 63.200 0.006 0.000 0.777 156 S HN 0.201 nan 8.310 nan 0.000 0.508 157 Q N 0.000 119.802 119.800 0.003 0.000 2.315 157 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 157 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 157 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481