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 3f7s_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSTAAESEI RQLIERWXQA VRDRDIPGII APYADDIVAF DAIQALQFKG DATA SEQUENCE KSAYTAHWEX CXGXCTGPXV FELAQLTVHA AGDLALAHWL NRCGPGDDES DATA SEQUENCE QCGFXRATVG YRRQGGQWQV IHEHWSAPFD XETQKALFDL KP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.920 174.900 0.034 0.000 0.946 0 G CA 0.000 45.113 45.100 0.021 0.000 0.502 3 T N 2.258 116.821 114.554 0.015 0.000 2.867 3 T HA 0.066 4.416 4.350 0.001 0.000 0.268 3 T C 2.075 176.768 174.700 -0.013 0.000 1.057 3 T CA 1.199 63.295 62.100 -0.007 0.000 1.136 3 T CB -0.465 68.402 68.868 -0.003 0.000 0.874 3 T HN 0.891 nan 8.240 nan 0.000 0.466 4 A N 1.993 124.821 122.820 0.013 0.000 1.902 4 A HA 0.326 4.646 4.320 0.001 0.000 0.217 4 A C 2.817 180.410 177.584 0.016 0.000 1.181 4 A CA 1.802 53.853 52.037 0.022 0.000 0.623 4 A CB -1.390 17.640 19.000 0.050 0.000 0.818 4 A HN 0.699 nan 8.150 nan 0.000 0.443 5 A N -0.230 122.613 122.820 0.037 0.000 1.898 5 A HA -0.156 4.164 4.320 0.001 0.000 0.216 5 A C 1.914 179.331 177.584 -0.278 0.000 1.181 5 A CA 1.648 53.676 52.037 -0.016 0.000 0.620 5 A CB -0.545 18.539 19.000 0.139 0.000 0.819 5 A HN 0.625 nan 8.150 nan 0.000 0.442 6 E N -0.541 119.538 120.200 -0.201 0.000 2.110 6 E HA -0.146 4.205 4.350 0.001 0.000 0.193 6 E C 2.264 178.734 176.600 -0.216 0.000 0.988 6 E CA 1.165 57.422 56.400 -0.239 0.000 0.804 6 E CB -0.175 29.437 29.700 -0.147 0.000 0.745 6 E HN 0.589 nan 8.360 nan 0.000 0.458 7 S N 0.567 116.182 115.700 -0.140 0.000 2.368 7 S HA -0.225 4.245 4.470 0.001 0.000 0.225 7 S C 1.814 176.333 174.600 -0.136 0.000 1.030 7 S CA 1.367 59.500 58.200 -0.113 0.000 0.999 7 S CB -0.102 63.060 63.200 -0.062 0.000 0.844 7 S HN 0.229 nan 8.310 nan 0.000 0.459 8 E N 0.275 120.386 120.200 -0.148 0.000 2.077 8 E HA -0.092 4.259 4.350 0.001 0.000 0.193 8 E C 2.075 178.514 176.600 -0.269 0.000 0.989 8 E CA 1.197 57.512 56.400 -0.142 0.000 0.800 8 E CB -0.154 29.509 29.700 -0.062 0.000 0.746 8 E HN 0.459 nan 8.360 nan 0.000 0.452 9 I N 1.006 121.288 120.570 -0.480 0.000 2.226 9 I HA -0.233 3.937 4.170 0.001 0.000 0.245 9 I C 2.316 178.209 176.117 -0.374 0.000 1.100 9 I CA 1.322 62.251 61.300 -0.617 0.000 1.374 9 I CB -0.829 36.648 38.000 -0.872 0.000 1.057 9 I HN 0.105 nan 8.210 nan 0.000 0.413 10 R N 0.295 120.630 120.500 -0.275 0.000 2.091 10 R HA -0.202 4.138 4.340 0.001 0.000 0.238 10 R C 2.261 178.482 176.300 -0.131 0.000 1.136 10 R CA 1.397 57.383 56.100 -0.189 0.000 0.959 10 R CB -0.244 29.962 30.300 -0.156 0.000 0.856 10 R HN 0.491 nan 8.270 nan 0.000 0.437 11 Q N 0.497 120.232 119.800 -0.109 0.000 2.079 11 Q HA -0.120 4.220 4.340 0.001 0.000 0.200 11 Q C 2.231 178.220 176.000 -0.019 0.000 0.974 11 Q CA 1.066 56.836 55.803 -0.055 0.000 0.840 11 Q CB -0.085 28.630 28.738 -0.039 0.000 0.898 11 Q HN 0.334 nan 8.270 nan 0.000 0.430 12 L N 0.488 121.690 121.223 -0.035 0.000 2.012 12 L HA -0.244 4.096 4.340 0.001 0.000 0.210 12 L C 2.069 179.006 176.870 0.113 0.000 1.073 12 L CA 1.389 56.254 54.840 0.042 0.000 0.748 12 L CB -0.164 41.899 42.059 0.006 0.000 0.891 12 L HN 0.263 nan 8.230 nan 0.000 0.431 13 I N -0.079 120.513 120.570 0.037 0.000 2.208 13 I HA -0.322 3.848 4.170 0.001 0.000 0.245 13 I C 2.447 178.629 176.117 0.109 0.000 1.097 13 I CA 1.577 62.926 61.300 0.082 0.000 1.363 13 I CB -0.382 37.537 38.000 -0.136 0.000 1.051 13 I HN 0.340 nan 8.210 nan 0.000 0.413 14 E N 0.412 120.626 120.200 0.022 0.000 2.058 14 E HA -0.217 4.133 4.350 0.001 0.000 0.194 14 E C 2.326 178.960 176.600 0.057 0.000 0.997 14 E CA 0.963 57.374 56.400 0.018 0.000 0.801 14 E CB -0.063 29.628 29.700 -0.015 0.000 0.746 14 E HN 0.344 nan 8.360 nan 0.000 0.450 15 R N -0.009 120.534 120.500 0.073 0.000 2.115 15 R HA -0.060 4.280 4.340 0.001 0.000 0.226 15 R C 0.979 177.323 176.300 0.073 0.000 1.100 15 R CA 0.433 56.566 56.100 0.055 0.000 0.980 15 R CB -0.885 29.448 30.300 0.055 0.000 0.875 15 R HN 0.207 nan 8.270 nan 0.000 0.445 19 A N 1.004 123.644 122.820 -0.299 0.000 1.908 19 A HA -0.083 4.238 4.320 0.001 0.000 0.218 19 A C 1.911 179.176 177.584 -0.531 0.000 1.181 19 A CA 1.904 53.700 52.037 -0.401 0.000 0.627 19 A CB -0.699 18.023 19.000 -0.463 0.000 0.818 19 A HN 0.232 nan 8.150 nan 0.000 0.445 20 V N 0.030 119.500 119.914 -0.739 0.000 2.255 20 V HA -0.299 3.822 4.120 0.001 0.000 0.247 20 V C 2.646 178.422 176.094 -0.531 0.000 1.051 20 V CA 2.362 64.166 62.300 -0.827 0.000 1.018 20 V CB -0.844 30.249 31.823 -1.218 0.000 0.641 20 V HN 0.539 nan 8.190 nan 0.000 0.445 21 R N 0.060 120.340 120.500 -0.367 0.000 2.096 21 R HA -0.140 4.200 4.340 0.001 0.000 0.235 21 R C 1.780 177.972 176.300 -0.179 0.000 1.127 21 R CA 1.547 57.527 56.100 -0.200 0.000 0.968 21 R CB -0.402 29.851 30.300 -0.078 0.000 0.861 21 R HN 0.514 nan 8.270 nan 0.000 0.440 22 D N 0.422 120.705 120.400 -0.196 0.000 2.363 22 D HA -0.024 4.616 4.640 0.001 0.000 0.226 22 D C 0.102 176.293 176.300 -0.181 0.000 1.020 22 D CA 0.291 54.193 54.000 -0.163 0.000 0.892 22 D CB 0.003 40.712 40.800 -0.152 0.000 0.900 22 D HN 0.106 nan 8.370 nan 0.000 0.531 23 R N 0.533 120.896 120.500 -0.229 0.000 3.516 23 R HA -0.197 4.143 4.340 0.001 0.000 0.271 23 R C -0.491 175.680 176.300 -0.215 0.000 1.098 23 R CA 0.570 56.541 56.100 -0.216 0.000 0.732 23 R CB -1.957 28.253 30.300 -0.149 0.000 1.152 23 R HN 0.098 nan 8.270 nan 0.000 0.455 24 D N 0.529 120.770 120.400 -0.265 0.000 2.500 24 D HA 0.146 4.787 4.640 0.001 0.000 0.219 24 D C 1.344 177.462 176.300 -0.303 0.000 1.137 24 D CA -0.476 53.380 54.000 -0.241 0.000 0.946 24 D CB 0.378 41.049 40.800 -0.215 0.000 1.022 24 D HN 0.078 nan 8.370 nan 0.000 0.518 25 I N 3.778 124.191 120.570 -0.262 0.000 2.194 25 I HA -0.178 3.992 4.170 0.001 0.000 0.246 25 I C -0.691 175.261 176.117 -0.274 0.000 1.093 25 I CA 1.139 62.265 61.300 -0.291 0.000 1.355 25 I CB -1.683 36.209 38.000 -0.181 0.000 1.046 25 I HN 0.378 nan 8.210 nan 0.000 0.413 26 P HA -0.098 nan 4.420 nan 0.000 0.216 26 P C 1.684 178.876 177.300 -0.180 0.000 1.150 26 P CA 1.571 64.578 63.100 -0.155 0.000 0.837 26 P CB -0.231 31.405 31.700 -0.107 0.000 0.786 27 G N -0.513 108.159 108.800 -0.213 0.000 2.403 27 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 27 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 27 G C 1.514 176.228 174.900 -0.310 0.000 1.154 27 G CA 0.292 45.263 45.100 -0.215 0.000 0.784 27 G HN 0.224 nan 8.290 nan 0.000 0.538 28 I N 1.364 121.630 120.570 -0.507 0.000 2.226 28 I HA -0.146 4.025 4.170 0.001 0.000 0.245 28 I C 2.613 178.344 176.117 -0.644 0.000 1.100 28 I CA 1.326 62.184 61.300 -0.737 0.000 1.374 28 I CB -0.144 37.174 38.000 -1.137 0.000 1.057 28 I HN 0.341 nan 8.210 nan 0.000 0.413 29 I N -1.818 118.403 120.570 -0.582 0.000 3.603 29 I HA 0.188 4.358 4.170 0.001 0.000 0.297 29 I C 2.496 178.432 176.117 -0.302 0.000 1.269 29 I CA 0.654 61.589 61.300 -0.608 0.000 1.361 29 I CB -0.337 37.531 38.000 -0.220 0.000 1.063 29 I HN -0.012 nan 8.210 nan 0.000 0.448 30 A N 3.098 125.810 122.820 -0.179 0.000 1.917 30 A HA -0.100 4.220 4.320 0.001 0.000 0.219 30 A C 0.232 177.840 177.584 0.040 0.000 1.182 30 A CA 2.047 54.059 52.037 -0.042 0.000 0.633 30 A CB -2.043 16.941 19.000 -0.026 0.000 0.819 30 A HN 0.549 nan 8.150 nan 0.000 0.448 31 P HA 0.075 nan 4.420 nan 0.000 0.249 31 P C -0.611 176.887 177.300 0.330 0.000 1.229 31 P CA 0.062 63.279 63.100 0.196 0.000 0.788 31 P CB -0.077 31.769 31.700 0.243 0.000 1.072 32 Y N 1.562 121.959 120.300 0.162 0.000 2.377 32 Y HA 0.395 4.946 4.550 0.000 0.000 0.330 32 Y C 1.380 177.360 175.900 0.133 0.000 1.108 32 Y CA -1.915 56.281 58.100 0.161 0.000 1.308 32 Y CB -0.129 38.456 38.460 0.209 0.000 1.216 32 Y HN -0.048 nan 8.280 nan 0.000 0.518 33 A N 3.038 126.006 122.820 0.247 0.000 2.466 33 A HA 0.062 4.382 4.320 0.001 0.000 0.238 33 A C 1.182 178.856 177.584 0.150 0.000 1.074 33 A CA -0.271 51.860 52.037 0.158 0.000 0.774 33 A CB 0.200 19.261 19.000 0.102 0.000 1.015 33 A HN 0.793 nan 8.150 nan 0.000 0.498 34 D N 0.442 120.913 120.400 0.119 0.000 2.182 34 D HA -0.135 4.505 4.640 0.001 0.000 0.201 34 D C 0.725 177.080 176.300 0.092 0.000 0.986 34 D CA 1.901 55.967 54.000 0.110 0.000 0.847 34 D CB -0.005 40.845 40.800 0.083 0.000 0.942 34 D HN 0.753 nan 8.370 nan 0.000 0.467 35 D N 0.055 120.494 120.400 0.065 0.000 2.427 35 D HA -0.002 4.639 4.640 0.001 0.000 0.224 35 D C 0.842 177.149 176.300 0.012 0.000 1.157 35 D CA -0.553 53.471 54.000 0.040 0.000 0.828 35 D CB -0.772 40.044 40.800 0.027 0.000 0.974 35 D HN 0.205 nan 8.370 nan 0.000 0.498 36 I N 0.820 121.396 120.570 0.010 0.000 2.919 36 I HA -0.091 4.079 4.170 0.001 0.000 0.303 36 I C -0.724 175.324 176.117 -0.114 0.000 1.221 36 I CA 0.256 61.511 61.300 -0.075 0.000 1.444 36 I CB 0.569 38.486 38.000 -0.138 0.000 1.331 36 I HN -0.197 nan 8.210 nan 0.000 0.572 37 V N 8.209 128.032 119.914 -0.153 0.000 2.384 37 V HA 0.678 4.799 4.120 0.001 0.000 0.287 37 V C 0.152 176.049 176.094 -0.328 0.000 1.020 37 V CA -0.416 61.775 62.300 -0.182 0.000 0.850 37 V CB 1.086 32.819 31.823 -0.149 0.000 0.987 37 V HN 0.849 nan 8.190 nan 0.000 0.436 38 A N 5.242 127.809 122.820 -0.422 0.000 2.343 38 A HA 0.886 5.207 4.320 0.001 0.000 0.316 38 A C -1.147 176.341 177.584 -0.160 0.000 1.104 38 A CA -0.390 51.322 52.037 -0.542 0.000 0.768 38 A CB 0.812 19.109 19.000 -1.172 0.000 1.213 38 A HN 0.557 nan 8.150 nan 0.000 0.456 39 F N 1.946 121.805 119.950 -0.152 0.000 2.313 39 F HA 0.354 4.881 4.527 0.000 0.000 0.369 39 F C 0.435 176.302 175.800 0.111 0.000 1.109 39 F CA -1.153 56.776 58.000 -0.118 0.000 1.132 39 F CB 0.825 39.556 39.000 -0.448 0.000 1.291 39 F HN 0.615 nan 8.300 nan 0.000 0.496 40 D N 1.472 122.115 120.400 0.405 0.000 2.387 40 D HA 0.499 5.140 4.640 0.001 0.000 0.251 40 D C 1.044 177.563 176.300 0.365 0.000 1.141 40 D CA -0.210 54.053 54.000 0.439 0.000 0.987 40 D CB 1.739 42.797 40.800 0.431 0.000 1.116 40 D HN 0.464 nan 8.370 nan 0.000 0.491 41 A N 1.569 124.603 122.820 0.356 0.000 2.119 41 A HA 0.140 4.460 4.320 0.001 0.000 0.217 41 A C 1.068 178.793 177.584 0.235 0.000 1.153 41 A CA 0.818 53.043 52.037 0.312 0.000 0.692 41 A CB -0.756 18.438 19.000 0.324 0.000 0.799 41 A HN 0.553 nan 8.150 nan 0.000 0.458 42 I N -6.686 114.017 120.570 0.222 0.000 2.934 42 I HA 0.573 4.744 4.170 0.001 0.000 0.306 42 I C 0.392 176.614 176.117 0.175 0.000 1.110 42 I CA -0.479 60.932 61.300 0.185 0.000 1.019 42 I CB 2.016 40.120 38.000 0.173 0.000 1.227 42 I HN 0.284 nan 8.210 nan 0.000 0.434 43 Q N 2.034 121.906 119.800 0.120 0.000 3.582 43 Q HA -0.242 4.098 4.340 0.001 0.000 0.212 43 Q C -0.328 175.681 176.000 0.015 0.000 2.682 43 Q CA 1.555 57.419 55.803 0.102 0.000 0.372 43 Q CB -1.138 27.724 28.738 0.206 0.000 0.312 43 Q HN 1.258 nan 8.270 nan 0.000 0.562 44 A N -0.760 122.030 122.820 -0.051 0.000 2.515 44 A HA 0.612 4.933 4.320 0.001 0.000 0.296 44 A C 0.146 177.594 177.584 -0.226 0.000 1.094 44 A CA -0.071 51.831 52.037 -0.226 0.000 0.718 44 A CB 1.132 19.804 19.000 -0.547 0.000 1.307 44 A HN 0.178 nan 8.150 nan 0.000 0.408 45 L N 0.060 121.135 121.223 -0.246 0.000 2.046 45 L HA 0.010 4.350 4.340 0.001 0.000 0.208 45 L C 1.117 177.844 176.870 -0.237 0.000 1.077 45 L CA 2.732 57.428 54.840 -0.240 0.000 0.747 45 L CB -0.469 41.453 42.059 -0.229 0.000 0.896 45 L HN 0.884 nan 8.230 nan 0.000 0.432 46 Q N -3.133 116.491 119.800 -0.293 0.000 2.633 46 Q HA 0.353 4.693 4.340 0.001 0.000 0.289 46 Q C -1.681 174.004 176.000 -0.526 0.000 0.940 46 Q CA -0.749 54.970 55.803 -0.141 0.000 0.785 46 Q CB 1.012 29.830 28.738 0.134 0.000 1.467 46 Q HN -0.091 nan 8.270 nan 0.000 0.401 47 F N 0.423 120.354 119.950 -0.033 0.000 2.507 47 F HA 0.553 5.081 4.527 0.001 0.000 0.325 47 F C -0.419 175.342 175.800 -0.066 0.000 1.116 47 F CA -0.627 57.347 58.000 -0.043 0.000 0.930 47 F CB 2.442 41.435 39.000 -0.012 0.000 1.146 47 F HN 0.346 nan 8.300 nan 0.000 0.447 48 K N 2.239 122.716 120.400 0.128 0.000 2.358 48 K HA 0.711 5.031 4.320 0.001 0.000 0.260 48 K C -0.236 176.427 176.600 0.105 0.000 0.956 48 K CA -0.715 55.613 56.287 0.069 0.000 0.834 48 K CB 1.861 34.385 32.500 0.040 0.000 1.102 48 K HN 0.917 nan 8.250 nan 0.000 0.431 49 G N 1.979 110.831 108.800 0.086 0.000 2.712 49 G HA2 -0.212 3.749 3.960 0.001 0.000 0.686 49 G HA3 -0.212 3.749 3.960 0.001 0.000 0.686 49 G C 0.196 175.204 174.900 0.180 0.000 1.181 49 G CA -0.346 44.821 45.100 0.112 0.000 0.762 49 G HN 0.671 nan 8.290 nan 0.000 0.641 50 K N 0.362 120.876 120.400 0.189 0.000 2.147 50 K HA -0.042 4.278 4.320 0.001 0.000 0.205 50 K C 2.727 179.487 176.600 0.267 0.000 1.049 50 K CA 2.304 58.755 56.287 0.273 0.000 0.936 50 K CB -0.244 32.405 32.500 0.248 0.000 0.722 50 K HN 0.665 nan 8.250 nan 0.000 0.446 51 S N -0.006 115.813 115.700 0.198 0.000 2.345 51 S HA -0.114 4.357 4.470 0.001 0.000 0.220 51 S C 2.044 176.765 174.600 0.201 0.000 1.031 51 S CA 1.229 59.533 58.200 0.172 0.000 0.996 51 S CB -0.400 62.877 63.200 0.128 0.000 0.882 51 S HN 0.464 nan 8.310 nan 0.000 0.445 52 A N 0.170 123.124 122.820 0.223 0.000 1.908 52 A HA -0.084 4.236 4.320 0.001 0.000 0.218 52 A C 2.130 179.913 177.584 0.332 0.000 1.181 52 A CA 1.820 54.022 52.037 0.274 0.000 0.627 52 A CB -1.222 17.956 19.000 0.298 0.000 0.818 52 A HN 0.738 nan 8.150 nan 0.000 0.445 53 Y N 1.244 121.658 120.300 0.190 0.000 2.314 53 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 53 Y C 2.645 178.704 175.900 0.266 0.000 1.129 53 Y CA 1.612 59.795 58.100 0.140 0.000 1.201 53 Y CB -0.855 37.727 38.460 0.203 0.000 0.999 53 Y HN 0.333 nan 8.280 nan 0.000 0.541 54 T N 0.283 115.022 114.554 0.308 0.000 2.746 54 T HA -0.190 4.161 4.350 0.001 0.000 0.267 54 T C 2.160 176.941 174.700 0.134 0.000 1.039 54 T CA 1.481 63.702 62.100 0.202 0.000 1.142 54 T CB -0.651 68.316 68.868 0.164 0.000 0.866 54 T HN 0.423 nan 8.240 nan 0.000 0.444 55 A N 0.856 123.755 122.820 0.132 0.000 1.933 55 A HA -0.158 4.162 4.320 0.001 0.000 0.218 55 A C 2.024 179.644 177.584 0.059 0.000 1.175 55 A CA 2.128 54.224 52.037 0.099 0.000 0.628 55 A CB -0.837 18.239 19.000 0.127 0.000 0.814 55 A HN 0.631 nan 8.150 nan 0.000 0.444 56 H N -2.181 116.816 119.070 -0.122 0.000 2.326 56 H HA -0.159 4.397 4.556 0.000 0.000 0.301 56 H C 1.805 176.958 175.328 -0.293 0.000 1.081 56 H CA 2.006 57.860 56.048 -0.323 0.000 1.334 56 H CB -0.433 28.783 29.762 -0.909 0.000 1.385 56 H HN 0.628 nan 8.280 nan 0.000 0.504 57 W N 1.580 122.629 121.300 -0.417 0.000 2.338 57 W HA -0.090 4.570 4.660 0.001 0.000 0.304 57 W C 1.387 177.725 176.519 -0.303 0.000 1.212 57 W CA 1.153 58.249 57.345 -0.416 0.000 1.264 57 W CB -0.085 29.166 29.460 -0.348 0.000 1.142 57 W HN 0.294 nan 8.180 nan 0.000 0.512 65 T N 1.439 115.969 114.554 -0.040 0.000 2.868 65 T HA 0.829 5.179 4.350 0.001 0.000 0.292 65 T C 1.028 175.707 174.700 -0.034 0.000 1.028 65 T CA 1.422 63.500 62.100 -0.036 0.000 1.059 65 T CB 0.322 69.171 68.868 -0.031 0.000 0.991 65 T HN 3.095 nan 8.240 nan 0.000 0.531 66 G N 1.397 110.177 108.800 -0.033 0.000 2.685 66 G HA2 0.224 4.184 3.960 0.001 0.000 0.387 66 G HA3 0.224 4.184 3.960 0.001 0.000 0.387 66 G C -2.230 172.652 174.900 -0.030 0.000 1.324 66 G CA -0.184 44.899 45.100 -0.029 0.000 0.878 66 G HN 1.015 nan 8.290 nan 0.000 0.527 70 F N 4.924 124.884 119.950 0.016 0.000 3.361 70 F HA 0.565 5.092 4.527 0.000 0.000 0.390 70 F C -0.279 175.573 175.800 0.087 0.000 1.251 70 F CA 0.013 58.054 58.000 0.067 0.000 1.260 70 F CB 0.994 40.024 39.000 0.050 0.000 1.847 70 F HN 0.690 nan 8.300 nan 0.000 0.673 71 E N 4.336 124.531 120.200 -0.008 0.000 2.429 71 E HA 0.709 5.059 4.350 0.001 0.000 0.276 71 E C -1.974 174.646 176.600 0.032 0.000 0.953 71 E CA -1.147 55.274 56.400 0.036 0.000 0.787 71 E CB 2.733 32.456 29.700 0.039 0.000 1.307 71 E HN 0.402 nan 8.360 nan 0.000 0.458 72 L N -0.926 120.324 121.223 0.045 0.000 2.333 72 L HA 1.000 5.341 4.340 0.001 0.000 0.263 72 L C -1.181 175.769 176.870 0.133 0.000 1.014 72 L CA -0.788 54.110 54.840 0.098 0.000 0.820 72 L CB 1.751 43.706 42.059 -0.174 0.000 1.352 72 L HN 0.786 nan 8.230 nan 0.000 0.421 73 A N 0.490 123.444 122.820 0.222 0.000 2.539 73 A HA 0.709 5.029 4.320 0.001 0.000 0.296 73 A C -0.713 176.961 177.584 0.150 0.000 1.073 73 A CA -0.297 51.839 52.037 0.164 0.000 0.700 73 A CB 1.246 20.361 19.000 0.191 0.000 1.296 73 A HN 0.924 nan 8.150 nan 0.000 0.405 74 Q N -0.711 119.137 119.800 0.081 0.000 2.463 74 Q HA -0.199 4.142 4.340 0.001 0.000 0.299 74 Q C -0.432 175.619 176.000 0.085 0.000 1.353 74 Q CA 0.427 56.270 55.803 0.066 0.000 0.828 74 Q CB -1.521 27.255 28.738 0.062 0.000 1.157 74 Q HN 0.795 nan 8.270 nan 0.000 0.436 75 L N 0.826 122.076 121.223 0.046 0.000 2.477 75 L HA 0.191 4.531 4.340 0.001 0.000 0.272 75 L C -0.080 176.729 176.870 -0.101 0.000 1.157 75 L CA 1.338 56.187 54.840 0.016 0.000 0.889 75 L CB 1.214 43.228 42.059 -0.075 0.000 1.158 75 L HN 0.117 nan 8.230 nan 0.000 0.473 76 T N 4.839 119.253 114.554 -0.233 0.000 2.824 76 T HA 0.669 5.019 4.350 0.001 0.000 0.282 76 T C -0.869 173.554 174.700 -0.461 0.000 0.993 76 T CA -0.443 61.397 62.100 -0.433 0.000 0.967 76 T CB 1.506 69.958 68.868 -0.693 0.000 0.960 76 T HN 0.351 nan 8.240 nan 0.000 0.441 77 V N 4.792 124.416 119.914 -0.484 0.000 2.577 77 V HA 0.481 4.601 4.120 0.001 0.000 0.303 77 V C -0.935 174.850 176.094 -0.516 0.000 1.042 77 V CA -0.900 61.168 62.300 -0.387 0.000 0.872 77 V CB 1.720 33.386 31.823 -0.261 0.000 0.998 77 V HN 0.860 nan 8.190 nan 0.000 0.423 78 H N 2.871 121.899 119.070 -0.070 0.000 2.600 78 H HA 0.861 5.417 4.556 0.000 0.000 0.357 78 H C -0.315 174.978 175.328 -0.059 0.000 1.106 78 H CA -0.443 55.577 56.048 -0.047 0.000 1.193 78 H CB 2.365 32.126 29.762 -0.002 0.000 1.594 78 H HN 0.838 nan 8.280 nan 0.000 0.526 79 A N 1.539 124.398 122.820 0.065 0.000 2.488 79 A HA 0.771 5.092 4.320 0.001 0.000 0.298 79 A C -1.280 176.358 177.584 0.091 0.000 1.044 79 A CA -0.308 51.737 52.037 0.013 0.000 0.693 79 A CB 1.560 20.441 19.000 -0.198 0.000 1.272 79 A HN 0.786 nan 8.150 nan 0.000 0.402 80 A N 1.516 124.429 122.820 0.156 0.000 2.442 80 A HA 0.772 5.092 4.320 0.001 0.000 0.284 80 A C 0.833 178.533 177.584 0.193 0.000 1.058 80 A CA 0.481 52.605 52.037 0.145 0.000 0.738 80 A CB 0.385 19.444 19.000 0.097 0.000 1.242 80 A HN 2.866 nan 8.150 nan 0.000 0.421 81 G N 2.199 111.107 108.800 0.181 0.000 2.620 81 G HA2 -0.326 3.635 3.960 0.001 0.000 0.315 81 G HA3 -0.326 3.635 3.960 0.001 0.000 0.315 81 G C 0.356 175.360 174.900 0.173 0.000 1.179 81 G CA 1.063 46.249 45.100 0.143 0.000 0.971 81 G HN 0.760 nan 8.290 nan 0.000 0.544 82 D N 0.406 120.865 120.400 0.099 0.000 2.363 82 D HA 0.439 5.079 4.640 0.001 0.000 0.214 82 D C 0.267 176.667 176.300 0.166 0.000 1.093 82 D CA 0.166 54.144 54.000 -0.036 0.000 0.837 82 D CB 0.702 41.455 40.800 -0.078 0.000 0.948 82 D HN 0.251 nan 8.370 nan 0.000 0.507 83 L N 0.485 121.932 121.223 0.373 0.000 2.381 83 L HA 0.725 5.065 4.340 0.001 0.000 0.268 83 L C -1.333 175.793 176.870 0.427 0.000 0.997 83 L CA -0.754 54.327 54.840 0.402 0.000 0.818 83 L CB 1.951 44.138 42.059 0.213 0.000 1.310 83 L HN -0.107 nan 8.230 nan 0.000 0.416 84 A N 3.806 126.848 122.820 0.369 0.000 2.556 84 A HA 0.842 5.162 4.320 0.001 0.000 0.294 84 A C -2.145 175.609 177.584 0.282 0.000 1.091 84 A CA -0.506 51.630 52.037 0.165 0.000 0.704 84 A CB 1.689 20.535 19.000 -0.257 0.000 1.300 84 A HN 0.767 nan 8.150 nan 0.000 0.406 85 L N 0.701 122.058 121.223 0.225 0.000 2.408 85 L HA 0.929 5.269 4.340 0.001 0.000 0.268 85 L C -0.323 176.670 176.870 0.205 0.000 0.986 85 L CA 0.034 55.019 54.840 0.241 0.000 0.820 85 L CB 1.843 44.033 42.059 0.219 0.000 1.303 85 L HN 1.445 nan 8.230 nan 0.000 0.411 86 A N 2.474 125.446 122.820 0.254 0.000 2.498 86 A HA 0.905 5.226 4.320 0.001 0.000 0.298 86 A C -1.728 175.942 177.584 0.143 0.000 1.075 86 A CA -0.313 51.832 52.037 0.180 0.000 0.714 86 A CB 1.229 20.454 19.000 0.375 0.000 1.299 86 A HN 1.096 nan 8.150 nan 0.000 0.407 87 H N -2.130 117.004 119.070 0.107 0.000 3.012 87 H HA 0.781 5.338 4.556 0.001 0.000 0.367 87 H C -1.169 174.257 175.328 0.163 0.000 1.211 87 H CA -0.923 55.094 56.048 -0.052 0.000 1.139 87 H CB 0.837 30.530 29.762 -0.116 0.000 1.838 87 H HN 1.358 nan 8.280 nan 0.000 0.550 88 W N 1.123 122.460 121.300 0.063 0.000 3.059 88 W HA 0.612 5.272 4.660 0.001 0.000 0.329 88 W C -2.612 173.939 176.519 0.054 0.000 1.246 88 W CA -1.463 55.906 57.345 0.040 0.000 1.190 88 W CB 0.818 30.288 29.460 0.018 0.000 1.423 88 W HN 0.635 nan 8.180 nan 0.000 0.571 89 L N 2.625 124.073 121.223 0.375 0.000 2.309 89 L HA 0.464 4.804 4.340 0.001 0.000 0.282 89 L C -0.526 176.687 176.870 0.571 0.000 1.036 89 L CA -0.746 54.298 54.840 0.339 0.000 0.806 89 L CB 1.384 43.550 42.059 0.179 0.000 1.220 89 L HN 0.596 nan 8.230 nan 0.000 0.429 90 N N 1.868 120.880 118.700 0.521 0.000 2.524 90 N HA 0.246 4.986 4.740 0.001 0.000 0.261 90 N C -0.805 174.792 175.510 0.146 0.000 0.998 90 N CA -0.640 52.649 53.050 0.398 0.000 0.915 90 N CB 1.258 40.037 38.487 0.487 0.000 1.187 90 N HN 0.470 nan 8.380 nan 0.000 0.507 91 R N 3.050 123.487 120.500 -0.104 0.000 2.347 91 R HA 0.465 4.805 4.340 0.001 0.000 0.304 91 R C -0.808 175.352 176.300 -0.232 0.000 1.072 91 R CA -0.197 55.617 56.100 -0.477 0.000 0.980 91 R CB -0.096 29.797 30.300 -0.678 0.000 0.986 91 R HN 0.736 nan 8.270 nan 0.000 0.448 92 C N 1.194 120.398 119.300 -0.159 0.000 3.241 92 C HA 1.012 5.472 4.460 0.001 0.000 0.312 92 C C -0.029 174.948 174.990 -0.022 0.000 1.350 92 C CA -0.208 58.792 59.018 -0.031 0.000 1.415 92 C CB 1.092 28.871 27.740 0.066 0.000 1.770 92 C HN 1.020 nan 8.230 nan 0.000 0.466 93 G N 0.194 109.003 108.800 0.015 0.000 2.359 93 G HA2 0.506 4.467 3.960 0.001 0.000 0.293 93 G HA3 0.506 4.467 3.960 0.001 0.000 0.293 93 G C -3.544 171.353 174.900 -0.005 0.000 1.300 93 G CA -0.603 44.488 45.100 -0.016 0.000 0.888 93 G HN 0.699 nan 8.290 nan 0.000 0.541 94 P HA 0.172 nan 4.420 nan 0.000 0.262 94 P C 1.222 178.514 177.300 -0.013 0.000 1.199 94 P CA 0.866 63.955 63.100 -0.019 0.000 0.763 94 P CB 0.796 32.479 31.700 -0.028 0.000 0.790 95 G N 2.651 111.447 108.800 -0.007 0.000 2.470 95 G HA2 -0.307 3.653 3.960 0.001 0.000 0.220 95 G HA3 -0.307 3.653 3.960 0.001 0.000 0.220 95 G C 1.328 176.223 174.900 -0.008 0.000 1.121 95 G CA 1.058 46.155 45.100 -0.005 0.000 0.766 95 G HN 0.543 nan 8.290 nan 0.000 0.553 96 D N -0.005 120.388 120.400 -0.012 0.000 2.123 96 D HA 0.050 4.690 4.640 0.001 0.000 0.200 96 D C 1.044 177.337 176.300 -0.010 0.000 0.976 96 D CA 1.123 55.116 54.000 -0.011 0.000 0.831 96 D CB -0.161 40.630 40.800 -0.014 0.000 0.974 96 D HN 0.376 nan 8.370 nan 0.000 0.469 97 D N -0.952 119.440 120.400 -0.013 0.000 2.462 97 D HA 0.227 4.868 4.640 0.001 0.000 0.245 97 D C 0.466 176.757 176.300 -0.014 0.000 1.122 97 D CA -0.388 53.604 54.000 -0.013 0.000 0.864 97 D CB 1.452 42.243 40.800 -0.015 0.000 1.098 97 D HN 0.021 nan 8.370 nan 0.000 0.541 98 E N 2.219 122.414 120.200 -0.009 0.000 2.418 98 E HA -0.063 4.287 4.350 0.001 0.000 0.197 98 E C 1.863 178.461 176.600 -0.003 0.000 1.026 98 E CA 0.585 56.981 56.400 -0.008 0.000 0.862 98 E CB -0.229 29.470 29.700 -0.001 0.000 0.799 98 E HN 0.653 nan 8.360 nan 0.000 0.518 99 S N 0.791 116.490 115.700 -0.001 0.000 2.474 99 S HA -0.116 4.354 4.470 0.001 0.000 0.235 99 S C 2.012 176.609 174.600 -0.004 0.000 0.997 99 S CA 1.615 59.818 58.200 0.005 0.000 0.949 99 S CB -0.382 62.822 63.200 0.005 0.000 0.766 99 S HN 0.307 nan 8.310 nan 0.000 0.517 100 Q N -1.014 118.772 119.800 -0.023 0.000 2.188 100 Q HA 0.522 4.862 4.340 0.001 0.000 0.212 100 Q C 0.166 176.129 176.000 -0.062 0.000 0.846 100 Q CA -0.007 55.766 55.803 -0.052 0.000 0.989 100 Q CB -0.794 27.907 28.738 -0.062 0.000 1.114 100 Q HN 0.587 nan 8.270 nan 0.000 0.488 101 C N 1.041 120.318 119.300 -0.039 0.000 2.250 101 C HA 0.827 5.287 4.460 0.001 0.000 0.319 101 C C 1.063 176.015 174.990 -0.063 0.000 1.124 101 C CA -0.691 58.294 59.018 -0.057 0.000 1.527 101 C CB 0.306 28.010 27.740 -0.061 0.000 2.001 101 C HN 0.707 nan 8.230 nan 0.000 0.435 102 G N 1.707 110.484 108.800 -0.038 0.000 3.013 102 G HA2 0.772 4.732 3.960 0.001 0.000 0.278 102 G HA3 0.772 4.732 3.960 0.001 0.000 0.278 102 G C -0.934 173.921 174.900 -0.076 0.000 1.353 102 G CA -0.334 44.775 45.100 0.014 0.000 1.043 102 G HN 0.409 nan 8.290 nan 0.000 0.523 106 A N 1.095 123.535 122.820 -0.632 0.000 2.374 106 A HA 0.840 5.161 4.320 0.001 0.000 0.305 106 A C -1.073 175.902 177.584 -1.015 0.000 1.053 106 A CA -0.640 50.641 52.037 -1.260 0.000 0.726 106 A CB 1.807 19.426 19.000 -2.302 0.000 1.229 106 A HN 0.470 nan 8.150 nan 0.000 0.431 107 T N 1.423 115.458 114.554 -0.866 0.000 2.861 107 T HA 0.637 4.987 4.350 0.001 0.000 0.287 107 T C -0.842 173.518 174.700 -0.566 0.000 1.003 107 T CA -0.406 61.373 62.100 -0.535 0.000 0.977 107 T CB 1.490 70.182 68.868 -0.292 0.000 0.996 107 T HN 0.678 nan 8.240 nan 0.000 0.448 108 V N 1.610 121.289 119.914 -0.390 0.000 2.760 108 V HA 0.840 4.961 4.120 0.001 0.000 0.309 108 V C 0.329 176.223 176.094 -0.334 0.000 1.077 108 V CA -0.907 61.129 62.300 -0.440 0.000 0.910 108 V CB 2.195 33.744 31.823 -0.457 0.000 1.008 108 V HN 1.058 nan 8.190 nan 0.000 0.424 109 G N 2.373 110.953 108.800 -0.367 0.000 2.416 109 G HA2 0.721 4.681 3.960 0.001 0.000 0.329 109 G HA3 0.721 4.681 3.960 0.001 0.000 0.329 109 G C -1.749 172.963 174.900 -0.313 0.000 1.173 109 G CA -0.359 44.637 45.100 -0.174 0.000 0.929 109 G HN 0.474 nan 8.290 nan 0.000 0.475 110 Y N -0.054 120.328 120.300 0.137 0.000 2.536 110 Y HA 0.730 5.280 4.550 0.001 0.000 0.347 110 Y C 0.349 176.461 175.900 0.354 0.000 1.000 110 Y CA -1.082 57.160 58.100 0.236 0.000 1.051 110 Y CB 2.715 41.308 38.460 0.221 0.000 1.259 110 Y HN 0.595 nan 8.280 nan 0.000 0.468 111 R N 1.553 122.366 120.500 0.522 0.000 2.621 111 R HA 0.482 4.822 4.340 0.001 0.000 0.284 111 R C -1.362 174.976 176.300 0.063 0.000 0.998 111 R CA -0.919 55.362 56.100 0.301 0.000 0.895 111 R CB 1.630 32.015 30.300 0.142 0.000 1.195 111 R HN 0.828 nan 8.270 nan 0.000 0.450 112 R N 3.746 124.002 120.500 -0.407 0.000 2.216 112 R HA 0.163 4.503 4.340 0.001 0.000 0.332 112 R C -1.124 174.968 176.300 -0.347 0.000 1.056 112 R CA -0.025 55.605 56.100 -0.783 0.000 0.901 112 R CB 0.746 30.215 30.300 -1.385 0.000 1.039 112 R HN 0.728 nan 8.270 nan 0.000 0.456 113 Q N 2.421 122.085 119.800 -0.226 0.000 2.320 113 Q HA 0.334 4.674 4.340 0.001 0.000 0.272 113 Q C -0.038 175.914 176.000 -0.080 0.000 1.023 113 Q CA -0.538 55.197 55.803 -0.114 0.000 0.855 113 Q CB 1.815 30.523 28.738 -0.048 0.000 1.367 113 Q HN 0.692 nan 8.270 nan 0.000 0.406 114 G N 0.924 109.687 108.800 -0.063 0.000 2.249 114 G HA2 -0.127 3.833 3.960 0.001 0.000 0.273 114 G HA3 -0.127 3.833 3.960 0.001 0.000 0.273 114 G C 0.897 175.764 174.900 -0.054 0.000 1.036 114 G CA 0.575 45.650 45.100 -0.041 0.000 0.824 114 G HN 2.020 nan 8.290 nan 0.000 0.504 115 G N -1.567 107.177 108.800 -0.093 0.000 2.168 115 G HA2 -0.050 3.911 3.960 0.001 0.000 0.257 115 G HA3 -0.050 3.911 3.960 0.001 0.000 0.257 115 G C 0.258 175.091 174.900 -0.111 0.000 0.997 115 G CA 1.723 46.760 45.100 -0.105 0.000 0.708 115 G HN 2.061 nan 8.290 nan 0.000 0.520 116 Q N -1.774 117.950 119.800 -0.126 0.000 2.423 116 Q HA 0.618 4.958 4.340 0.001 0.000 0.278 116 Q C -0.837 175.092 176.000 -0.119 0.000 1.097 116 Q CA -1.488 54.273 55.803 -0.070 0.000 0.809 116 Q CB 1.381 30.140 28.738 0.034 0.000 1.391 116 Q HN 0.248 nan 8.270 nan 0.000 0.428 117 W N 1.560 122.900 121.300 0.067 0.000 2.287 117 W HA 0.293 4.953 4.660 0.000 0.000 0.313 117 W C 0.069 176.678 176.519 0.150 0.000 1.267 117 W CA 0.029 57.434 57.345 0.100 0.000 1.201 117 W CB 1.102 30.598 29.460 0.060 0.000 1.196 117 W HN 0.437 nan 8.180 nan 0.000 0.536 118 Q N 1.574 121.620 119.800 0.410 0.000 2.394 118 Q HA 0.443 4.783 4.340 0.001 0.000 0.273 118 Q C -0.935 175.287 176.000 0.370 0.000 1.089 118 Q CA -1.205 54.803 55.803 0.341 0.000 0.812 118 Q CB 2.714 31.581 28.738 0.214 0.000 1.353 118 Q HN 0.155 nan 8.270 nan 0.000 0.438 119 V N 3.770 123.866 119.914 0.304 0.000 2.470 119 V HA 0.042 4.162 4.120 0.001 0.000 0.276 119 V C 1.061 177.162 176.094 0.013 0.000 1.040 119 V CA 0.451 62.790 62.300 0.065 0.000 1.008 119 V CB 0.022 31.884 31.823 0.065 0.000 0.990 119 V HN 0.739 nan 8.190 nan 0.000 0.477 120 I N 0.988 121.531 120.570 -0.044 0.000 3.941 120 I HA 0.448 4.619 4.170 0.001 0.000 0.321 120 I C 0.554 176.632 176.117 -0.066 0.000 1.284 120 I CA 0.356 61.638 61.300 -0.031 0.000 1.226 120 I CB 0.239 38.249 38.000 0.016 0.000 1.045 120 I HN 0.659 nan 8.210 nan 0.000 0.420 121 H N 0.769 119.669 119.070 -0.283 0.000 3.085 121 H HA 0.562 5.118 4.556 0.000 0.000 0.356 121 H C -1.725 173.383 175.328 -0.367 0.000 1.178 121 H CA -0.706 55.133 56.048 -0.349 0.000 1.214 121 H CB 1.811 31.385 29.762 -0.313 0.000 1.881 121 H HN 0.197 nan 8.280 nan 0.000 0.538 122 E N 2.197 121.865 120.200 -0.886 0.000 2.317 122 E HA 0.269 4.619 4.350 0.001 0.000 0.270 122 E C -1.524 174.618 176.600 -0.762 0.000 0.885 122 E CA -1.036 54.956 56.400 -0.681 0.000 0.760 122 E CB 2.322 31.945 29.700 -0.127 0.000 1.227 122 E HN 0.446 nan 8.360 nan 0.000 0.434 123 H N 1.965 120.638 119.070 -0.662 0.000 3.018 123 H HA 0.310 4.866 4.556 0.001 0.000 0.334 123 H C -2.018 173.113 175.328 -0.327 0.000 0.983 123 H CA -0.984 54.901 56.048 -0.272 0.000 1.363 123 H CB 0.403 30.079 29.762 -0.143 0.000 1.668 123 H HN 0.515 nan 8.280 nan 0.000 0.513 124 W N 3.663 125.141 121.300 0.298 0.000 2.632 124 W HA 0.564 5.224 4.660 0.000 0.000 0.328 124 W C -0.278 176.386 176.519 0.242 0.000 1.044 124 W CA -0.479 56.978 57.345 0.187 0.000 1.225 124 W CB 1.938 31.523 29.460 0.209 0.000 1.396 124 W HN 0.688 nan 8.180 nan 0.000 0.499 125 S N 1.180 117.096 115.700 0.359 0.000 2.587 125 S HA 0.876 5.347 4.470 0.001 0.000 0.269 125 S C -1.338 173.378 174.600 0.193 0.000 1.154 125 S CA -1.067 57.294 58.200 0.269 0.000 0.824 125 S CB 1.174 64.494 63.200 0.201 0.000 1.118 125 S HN 0.911 nan 8.310 nan 0.000 0.462 126 A N 1.703 124.614 122.820 0.150 0.000 2.337 126 A HA 0.936 5.256 4.320 0.001 0.000 0.329 126 A C -2.709 174.877 177.584 0.002 0.000 1.146 126 A CA -1.916 50.142 52.037 0.034 0.000 0.800 126 A CB 0.201 19.118 19.000 -0.139 0.000 1.220 126 A HN 0.715 nan 8.150 nan 0.000 0.472 127 P HA 0.484 nan 4.420 nan 0.000 0.274 127 P C -0.887 176.365 177.300 -0.079 0.000 1.237 127 P CA 0.049 63.081 63.100 -0.115 0.000 0.793 127 P CB 0.381 31.990 31.700 -0.151 0.000 0.977 128 F N -1.205 118.690 119.950 -0.091 0.000 2.618 128 F HA 0.704 5.232 4.527 0.001 0.000 0.332 128 F C -0.034 175.728 175.800 -0.063 0.000 1.061 128 F CA -1.432 56.513 58.000 -0.092 0.000 0.974 128 F CB 0.364 39.324 39.000 -0.068 0.000 1.310 128 F HN 0.167 nan 8.300 nan 0.000 0.491 132 T N -0.731 113.860 114.554 0.062 0.000 3.085 132 T HA 0.069 4.420 4.350 0.001 0.000 0.263 132 T C 1.315 176.044 174.700 0.048 0.000 1.127 132 T CA 1.265 63.395 62.100 0.051 0.000 1.103 132 T CB -0.219 68.680 68.868 0.052 0.000 0.921 132 T HN 0.606 nan 8.240 nan 0.000 0.510 133 Q N 0.549 120.397 119.800 0.081 0.000 2.436 133 Q HA -0.184 4.156 4.340 0.001 0.000 0.264 133 Q C -0.552 175.445 176.000 -0.004 0.000 1.093 133 Q CA 0.777 56.590 55.803 0.016 0.000 0.994 133 Q CB -1.361 27.313 28.738 -0.106 0.000 1.434 133 Q HN 0.653 nan 8.270 nan 0.000 0.520 134 K N 0.134 120.579 120.400 0.074 0.000 2.110 134 K HA 0.641 4.961 4.320 0.001 0.000 0.263 134 K C 0.067 176.710 176.600 0.072 0.000 0.975 134 K CA -0.029 56.298 56.287 0.066 0.000 0.895 134 K CB 1.289 33.834 32.500 0.075 0.000 1.060 134 K HN 0.205 nan 8.250 nan 0.000 0.448 135 A N 3.166 125.986 122.820 0.000 0.000 2.477 135 A HA 0.202 4.523 4.320 0.001 0.000 0.246 135 A C -0.161 177.143 177.584 -0.467 0.000 1.078 135 A CA -0.207 51.683 52.037 -0.246 0.000 0.770 135 A CB -0.164 18.581 19.000 -0.426 0.000 1.011 135 A HN 0.629 nan 8.150 nan 0.000 0.494 136 L N 2.572 123.533 121.223 -0.437 0.000 2.257 136 L HA 0.374 4.715 4.340 0.001 0.000 0.290 136 L C -0.256 176.380 176.870 -0.389 0.000 1.044 136 L CA -0.091 54.579 54.840 -0.284 0.000 0.810 136 L CB 0.719 42.708 42.059 -0.118 0.000 1.193 136 L HN 0.816 nan 8.230 nan 0.000 0.425 137 F N 0.155 120.157 119.950 0.087 0.000 2.720 137 F HA 0.037 4.565 4.527 0.000 0.000 0.301 137 F C 1.642 177.501 175.800 0.099 0.000 1.103 137 F CA -0.306 57.750 58.000 0.093 0.000 1.291 137 F CB 0.227 39.272 39.000 0.074 0.000 1.086 137 F HN 0.563 nan 8.300 nan 0.000 0.592 138 D N 0.609 121.142 120.400 0.222 0.000 2.427 138 D HA 0.066 4.707 4.640 0.001 0.000 0.224 138 D C 0.157 176.547 176.300 0.149 0.000 1.157 138 D CA 0.279 54.385 54.000 0.178 0.000 0.828 138 D CB -0.366 40.516 40.800 0.137 0.000 0.974 138 D HN 0.166 nan 8.370 nan 0.000 0.498 139 L N 0.393 121.703 121.223 0.146 0.000 2.395 139 L HA 0.452 4.793 4.340 0.001 0.000 0.269 139 L C 1.015 177.948 176.870 0.104 0.000 1.133 139 L CA -0.686 54.210 54.840 0.093 0.000 0.812 139 L CB 0.655 42.740 42.059 0.043 0.000 1.125 139 L HN 0.004 nan 8.230 nan 0.000 0.452 140 K N 2.546 122.962 120.400 0.026 0.000 2.098 140 K HA 0.603 4.923 4.320 0.001 0.000 0.261 140 K C -2.005 174.493 176.600 -0.170 0.000 0.987 140 K CA -1.397 54.862 56.287 -0.047 0.000 0.916 140 K CB -0.537 31.952 32.500 -0.018 0.000 1.039 140 K HN 0.479 nan 8.250 nan 0.000 0.455 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 62.903 63.100 -0.328 0.000 0.800 141 P CB 0.000 31.449 31.700 -0.419 0.000 0.726