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 3nrd_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTFTLDERLE RDGIPIGTLG LCQXRLXNDR RWPWLILVPQ RADIKEVFEL DATA SEQUENCE TPLDQAXLTF ETNLVAAGLK KATGAEKINI GALGNIVRQL HVHVIARREG DATA SEQUENCE DPNWPGPVWG FGKAEPWPEE EHRTFAARIX ENL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.750 174.700 0.084 0.000 1.109 2 T CA 0.000 62.144 62.100 0.074 0.000 1.349 2 T CB 0.000 68.929 68.868 0.102 0.000 0.612 3 T N 1.737 116.339 114.554 0.079 0.000 3.169 3 T HA 0.259 4.609 4.350 0.000 0.000 0.250 3 T C 0.703 175.443 174.700 0.067 0.000 1.111 3 T CA -0.298 61.835 62.100 0.054 0.000 1.010 3 T CB -0.658 68.228 68.868 0.029 0.000 0.984 3 T HN 0.520 nan 8.240 nan 0.000 0.537 4 F N 4.517 124.461 119.950 -0.009 0.000 2.612 4 F HA 0.325 4.852 4.527 -0.000 0.000 0.389 4 F C 0.375 176.167 175.800 -0.014 0.000 1.055 4 F CA 0.025 58.018 58.000 -0.011 0.000 1.232 4 F CB 0.255 39.249 39.000 -0.010 0.000 1.044 4 F HN 0.281 nan 8.300 nan 0.000 0.560 5 T N 5.808 119.783 114.554 -0.964 0.000 2.886 5 T HA 0.494 4.844 4.350 0.000 0.000 0.292 5 T C -0.833 173.208 174.700 -1.097 0.000 1.012 5 T CA -1.071 60.509 62.100 -0.867 0.000 0.982 5 T CB 1.455 70.098 68.868 -0.375 0.000 1.018 5 T HN 0.751 nan 8.240 nan 0.000 0.451 6 L N 3.028 123.772 121.223 -0.799 0.000 2.410 6 L HA 0.290 4.630 4.340 0.000 0.000 0.273 6 L C 0.553 177.268 176.870 -0.259 0.000 1.152 6 L CA 0.149 54.740 54.840 -0.416 0.000 0.855 6 L CB 0.240 42.213 42.059 -0.142 0.000 1.129 6 L HN 0.830 nan 8.230 nan 0.000 0.463 7 D N 2.618 122.907 120.400 -0.185 0.000 2.488 7 D HA -0.101 4.539 4.640 0.000 0.000 0.238 7 D C 1.089 177.320 176.300 -0.115 0.000 1.138 7 D CA 0.784 54.703 54.000 -0.136 0.000 0.873 7 D CB 1.158 41.890 40.800 -0.113 0.000 1.183 7 D HN 0.733 nan 8.370 nan 0.000 0.458 8 E N 4.108 124.251 120.200 -0.095 0.000 2.130 8 E HA -0.306 4.044 4.350 0.000 0.000 0.196 8 E C 1.850 178.410 176.600 -0.066 0.000 0.998 8 E CA 1.508 57.864 56.400 -0.074 0.000 0.806 8 E CB -0.441 29.224 29.700 -0.059 0.000 0.738 8 E HN 0.655 nan 8.360 nan 0.000 0.459 9 R N 0.881 121.341 120.500 -0.066 0.000 2.075 9 R HA 0.107 4.447 4.340 0.000 0.000 0.232 9 R C 2.582 178.834 176.300 -0.080 0.000 1.126 9 R CA 1.781 57.846 56.100 -0.058 0.000 0.963 9 R CB -0.826 29.448 30.300 -0.045 0.000 0.858 9 R HN 0.487 nan 8.270 nan 0.000 0.435 10 L N 0.005 121.157 121.223 -0.118 0.000 2.141 10 L HA -0.054 4.286 4.340 0.000 0.000 0.209 10 L C 2.486 179.298 176.870 -0.096 0.000 1.094 10 L CA 1.526 56.282 54.840 -0.140 0.000 0.763 10 L CB -0.510 41.430 42.059 -0.199 0.000 0.908 10 L HN 0.384 nan 8.230 nan 0.000 0.437 11 E N 0.448 120.599 120.200 -0.082 0.000 2.051 11 E HA -0.268 4.082 4.350 0.000 0.000 0.192 11 E C 2.390 178.954 176.600 -0.059 0.000 0.991 11 E CA 1.179 57.540 56.400 -0.065 0.000 0.799 11 E CB 0.081 29.742 29.700 -0.064 0.000 0.748 11 E HN 0.259 nan 8.360 nan 0.000 0.449 12 R N 0.236 120.704 120.500 -0.055 0.000 2.066 12 R HA -0.140 4.200 4.340 0.000 0.000 0.232 12 R C 1.324 177.595 176.300 -0.048 0.000 1.131 12 R CA 1.910 57.984 56.100 -0.043 0.000 0.955 12 R CB 0.019 30.299 30.300 -0.034 0.000 0.851 12 R HN 0.132 nan 8.270 nan 0.000 0.432 13 D N -0.745 119.620 120.400 -0.059 0.000 2.323 13 D HA 0.062 4.702 4.640 0.000 0.000 0.209 13 D C 0.404 176.647 176.300 -0.096 0.000 0.973 13 D CA 0.790 54.749 54.000 -0.068 0.000 0.874 13 D CB 0.367 41.126 40.800 -0.069 0.000 0.930 13 D HN 0.330 nan 8.370 nan 0.000 0.521 14 G N 0.002 108.743 108.800 -0.098 0.000 2.448 14 G HA2 0.605 4.566 3.960 0.000 0.000 0.324 14 G HA3 0.605 4.566 3.960 0.000 0.000 0.324 14 G C -0.670 174.163 174.900 -0.113 0.000 1.203 14 G CA -0.606 44.428 45.100 -0.109 0.000 0.954 14 G HN 0.006 nan 8.290 nan 0.000 0.480 15 I N 3.096 123.575 120.570 -0.152 0.000 2.321 15 I HA 0.273 4.443 4.170 0.000 0.000 0.291 15 I C -1.941 174.098 176.117 -0.130 0.000 0.998 15 I CA -2.236 58.948 61.300 -0.193 0.000 1.227 15 I CB 2.385 40.149 38.000 -0.393 0.000 1.368 15 I HN 0.232 nan 8.210 nan 0.000 0.466 16 P HA 0.083 nan 4.420 nan 0.000 0.271 16 P C 0.343 177.613 177.300 -0.049 0.000 1.216 16 P CA 0.198 63.269 63.100 -0.048 0.000 0.771 16 P CB 0.987 32.672 31.700 -0.025 0.000 0.864 17 I N -0.416 120.126 120.570 -0.047 0.000 4.403 17 I HA 0.561 4.732 4.170 0.000 0.000 0.331 17 I C 0.543 176.636 176.117 -0.040 0.000 1.327 17 I CA -0.218 61.051 61.300 -0.052 0.000 1.175 17 I CB 0.641 38.590 38.000 -0.085 0.000 1.165 17 I HN 0.460 nan 8.210 nan 0.000 0.413 18 G N 0.534 109.318 108.800 -0.026 0.000 2.337 18 G HA2 0.389 4.349 3.960 0.000 0.000 0.298 18 G HA3 0.389 4.349 3.960 0.000 0.000 0.298 18 G C -1.335 173.559 174.900 -0.009 0.000 1.335 18 G CA -0.371 44.718 45.100 -0.019 0.000 0.875 18 G HN -0.006 nan 8.290 nan 0.000 0.579 19 T N 0.541 115.091 114.554 -0.006 0.000 2.912 19 T HA 0.680 5.030 4.350 0.000 0.000 0.299 19 T C 0.592 175.292 174.700 -0.001 0.000 1.052 19 T CA -0.451 61.647 62.100 -0.003 0.000 0.996 19 T CB 1.741 70.610 68.868 0.001 0.000 1.070 19 T HN 0.545 nan 8.240 nan 0.000 0.465 20 L N 0.796 122.020 121.223 0.002 0.000 2.719 20 L HA 0.638 4.978 4.340 0.000 0.000 0.182 20 L C 2.200 179.079 176.870 0.015 0.000 1.940 20 L CA -0.500 54.351 54.840 0.019 0.000 2.839 20 L CB -0.283 41.796 42.059 0.032 0.000 2.949 20 L HN 0.799 nan 8.230 nan 0.000 0.669 21 G N -0.625 108.192 108.800 0.028 0.000 2.508 21 G HA2 -0.059 3.901 3.960 0.000 0.000 0.212 21 G HA3 -0.059 3.901 3.960 0.000 0.000 0.212 21 G C 1.166 176.054 174.900 -0.021 0.000 1.206 21 G CA 0.481 45.586 45.100 0.007 0.000 0.822 21 G HN 0.265 nan 8.290 nan 0.000 0.550 22 L N 0.435 121.648 121.223 -0.018 0.000 2.102 22 L HA 0.340 4.680 4.340 0.000 0.000 0.202 22 L C 0.784 177.591 176.870 -0.104 0.000 1.076 22 L CA 0.455 55.259 54.840 -0.060 0.000 0.761 22 L CB -0.188 41.849 42.059 -0.037 0.000 0.921 22 L HN 0.162 nan 8.230 nan 0.000 0.444 23 C N 0.368 119.630 119.300 -0.063 0.000 2.358 23 C HA 0.482 4.942 4.460 0.000 0.000 0.342 23 C C 0.593 175.552 174.990 -0.052 0.000 1.234 23 C CA -0.956 58.017 59.018 -0.075 0.000 1.969 23 C CB 0.946 28.669 27.740 -0.028 0.000 2.346 23 C HN 0.467 nan 8.230 nan 0.000 0.525 30 D N 0.389 120.973 120.400 0.306 0.000 2.365 30 D HA 0.254 4.894 4.640 0.000 0.000 0.235 30 D C 0.378 176.751 176.300 0.121 0.000 1.368 30 D CA -0.254 53.859 54.000 0.187 0.000 1.001 30 D CB 1.189 42.156 40.800 0.278 0.000 1.364 30 D HN 0.276 nan 8.370 nan 0.000 0.577 31 R N 2.554 122.808 120.500 -0.410 0.000 2.276 31 R HA 0.091 4.431 4.340 0.000 0.000 0.203 31 R C 1.565 177.531 176.300 -0.556 0.000 1.017 31 R CA 0.328 55.835 56.100 -0.988 0.000 1.010 31 R CB 0.268 29.789 30.300 -1.299 0.000 0.900 31 R HN 0.343 nan 8.270 nan 0.000 0.469 32 R N -0.509 119.732 120.500 -0.433 0.000 2.117 32 R HA -0.127 4.213 4.340 0.000 0.000 0.243 32 R C 0.119 175.967 176.300 -0.753 0.000 1.143 32 R CA 1.285 56.953 56.100 -0.721 0.000 0.968 32 R CB 0.048 29.651 30.300 -1.162 0.000 0.863 32 R HN 0.172 nan 8.270 nan 0.000 0.444 33 W N -0.255 121.081 121.300 0.061 0.000 3.022 33 W HA 0.322 4.982 4.660 0.000 0.000 0.335 33 W C -2.680 173.967 176.519 0.213 0.000 1.133 33 W CA -2.911 54.480 57.345 0.077 0.000 1.219 33 W CB 0.774 30.248 29.460 0.025 0.000 1.409 33 W HN -0.301 nan 8.180 nan 0.000 0.507 34 P HA -0.041 nan 4.420 nan 0.000 0.269 34 P C -0.576 177.082 177.300 0.598 0.000 1.252 34 P CA 0.858 64.253 63.100 0.492 0.000 0.780 34 P CB 0.163 32.068 31.700 0.341 0.000 0.829 35 W N 6.958 128.514 121.300 0.427 0.000 2.687 35 W HA 0.419 5.079 4.660 0.000 0.000 0.328 35 W C -2.221 174.478 176.519 0.300 0.000 1.012 35 W CA -0.954 56.587 57.345 0.327 0.000 1.262 35 W CB 0.730 30.390 29.460 0.334 0.000 1.331 35 W HN 0.146 nan 8.180 nan 0.000 0.433 36 L N 7.381 128.980 121.223 0.626 0.000 2.322 36 L HA 0.644 4.984 4.340 0.000 0.000 0.269 36 L C 0.282 177.392 176.870 0.399 0.000 1.012 36 L CA -1.425 53.639 54.840 0.373 0.000 0.815 36 L CB 1.928 44.133 42.059 0.243 0.000 1.295 36 L HN 0.401 nan 8.230 nan 0.000 0.438 37 I N -0.369 120.332 120.570 0.219 0.000 2.608 37 I HA 0.547 4.718 4.170 0.000 0.000 0.295 37 I C -1.364 174.815 176.117 0.104 0.000 1.049 37 I CA -0.906 60.496 61.300 0.170 0.000 1.063 37 I CB 2.055 40.132 38.000 0.129 0.000 1.248 37 I HN 0.240 nan 8.210 nan 0.000 0.424 38 L N 6.312 127.590 121.223 0.091 0.000 2.287 38 L HA 0.539 4.879 4.340 0.000 0.000 0.287 38 L C -0.383 176.522 176.870 0.059 0.000 1.022 38 L CA -0.471 54.403 54.840 0.057 0.000 0.814 38 L CB 1.808 43.894 42.059 0.044 0.000 1.217 38 L HN 0.464 nan 8.230 nan 0.000 0.420 39 V N 5.464 125.402 119.914 0.040 0.000 2.334 39 V HA 0.424 4.544 4.120 0.000 0.000 0.281 39 V C -2.221 173.812 176.094 -0.102 0.000 1.016 39 V CA -1.813 60.512 62.300 0.043 0.000 0.832 39 V CB 1.349 33.251 31.823 0.130 0.000 0.999 39 V HN 0.574 nan 8.190 nan 0.000 0.439 40 P HA 0.207 nan 4.420 nan 0.000 0.271 40 P C -0.432 176.521 177.300 -0.579 0.000 1.216 40 P CA -0.130 62.826 63.100 -0.240 0.000 0.771 40 P CB 0.413 32.034 31.700 -0.131 0.000 0.864 41 Q N 2.840 122.204 119.800 -0.728 0.000 3.150 41 Q HA 0.227 4.567 4.340 0.000 0.000 0.297 41 Q C -0.122 175.494 176.000 -0.640 0.000 1.382 41 Q CA -0.124 54.885 55.803 -1.324 0.000 1.059 41 Q CB 0.181 28.483 28.738 -0.727 0.000 1.559 41 Q HN 0.171 nan 8.270 nan 0.000 0.548 42 R N 0.449 120.698 120.500 -0.419 0.000 2.628 42 R HA 0.517 4.857 4.340 0.000 0.000 0.288 42 R C -0.731 175.659 176.300 0.149 0.000 0.980 42 R CA -0.763 55.300 56.100 -0.061 0.000 0.891 42 R CB 1.630 31.892 30.300 -0.062 0.000 1.188 42 R HN 0.349 nan 8.270 nan 0.000 0.450 43 A N 2.034 124.954 122.820 0.167 0.000 2.511 43 A HA 0.167 4.487 4.320 0.000 0.000 0.242 43 A C -0.073 177.575 177.584 0.105 0.000 1.069 43 A CA 0.241 52.380 52.037 0.171 0.000 0.763 43 A CB -0.021 19.041 19.000 0.102 0.000 1.001 43 A HN 0.826 nan 8.150 nan 0.000 0.498 44 D N 0.030 120.487 120.400 0.095 0.000 2.689 44 D HA -0.140 4.500 4.640 0.000 0.000 0.237 44 D C -0.387 175.931 176.300 0.029 0.000 1.148 44 D CA 0.987 55.016 54.000 0.047 0.000 0.656 44 D CB -1.179 39.636 40.800 0.027 0.000 1.050 44 D HN 0.363 nan 8.370 nan 0.000 0.426 45 I N 0.506 121.100 120.570 0.039 0.000 2.354 45 I HA 0.180 4.350 4.170 0.000 0.000 0.292 45 I C 1.453 177.560 176.117 -0.017 0.000 0.989 45 I CA -0.241 61.056 61.300 -0.006 0.000 1.188 45 I CB 1.727 39.720 38.000 -0.012 0.000 1.342 45 I HN -0.058 nan 8.210 nan 0.000 0.457 46 K N 3.985 124.342 120.400 -0.072 0.000 2.286 46 K HA 0.183 4.503 4.320 0.000 0.000 0.203 46 K C 0.242 176.745 176.600 -0.163 0.000 1.078 46 K CA 0.289 56.528 56.287 -0.080 0.000 0.957 46 K CB 0.741 33.198 32.500 -0.071 0.000 1.018 46 K HN 0.508 nan 8.250 nan 0.000 0.484 47 E N 1.314 121.323 120.200 -0.317 0.000 2.214 47 E HA 0.074 4.424 4.350 0.000 0.000 0.274 47 E C 1.106 177.418 176.600 -0.479 0.000 0.977 47 E CA -0.224 55.850 56.400 -0.543 0.000 0.827 47 E CB 2.134 31.084 29.700 -1.250 0.000 1.130 47 E HN -0.099 nan 8.360 nan 0.000 0.394 48 V N 1.729 121.448 119.914 -0.324 0.000 2.392 48 V HA -0.281 3.839 4.120 0.000 0.000 0.249 48 V C 1.835 177.867 176.094 -0.102 0.000 1.059 48 V CA 2.078 64.294 62.300 -0.139 0.000 1.051 48 V CB -0.805 31.006 31.823 -0.019 0.000 0.658 48 V HN 0.652 nan 8.190 nan 0.000 0.455 49 F N 0.453 120.402 119.950 -0.002 0.000 2.802 49 F HA 0.162 4.689 4.527 -0.000 0.000 0.300 49 F C 1.790 177.591 175.800 0.001 0.000 1.168 49 F CA 0.434 58.434 58.000 -0.001 0.000 1.433 49 F CB -0.898 38.100 39.000 -0.003 0.000 1.115 49 F HN 0.171 nan 8.300 nan 0.000 0.582 50 E N 1.036 121.109 120.200 -0.211 0.000 2.371 50 E HA 0.112 4.462 4.350 0.000 0.000 0.194 50 E C 0.770 177.349 176.600 -0.034 0.000 1.012 50 E CA -0.110 56.236 56.400 -0.090 0.000 0.860 50 E CB 0.112 29.709 29.700 -0.172 0.000 0.811 50 E HN 0.416 nan 8.360 nan 0.000 0.502 51 L N 2.003 123.203 121.223 -0.039 0.000 2.483 51 L HA 0.021 4.362 4.340 0.000 0.000 0.275 51 L C 1.049 177.927 176.870 0.013 0.000 1.220 51 L CA -0.280 54.551 54.840 -0.014 0.000 0.833 51 L CB 0.145 42.194 42.059 -0.017 0.000 1.102 51 L HN 0.112 nan 8.230 nan 0.000 0.490 52 T N -0.957 113.602 114.554 0.008 0.000 2.855 52 T HA 0.068 4.418 4.350 0.000 0.000 0.314 52 T C -1.851 172.860 174.700 0.018 0.000 1.077 52 T CA -1.292 60.817 62.100 0.015 0.000 1.095 52 T CB 0.678 69.549 68.868 0.005 0.000 0.987 52 T HN 0.389 nan 8.240 nan 0.000 0.546 53 P HA -0.034 nan 4.420 nan 0.000 0.216 53 P C 1.759 179.066 177.300 0.012 0.000 1.150 53 P CA 0.890 64.003 63.100 0.022 0.000 0.837 53 P CB -0.103 31.608 31.700 0.019 0.000 0.786 54 L N -0.632 120.592 121.223 0.002 0.000 2.042 54 L HA -0.207 4.134 4.340 0.000 0.000 0.210 54 L C 2.033 178.898 176.870 -0.008 0.000 1.076 54 L CA 1.586 56.421 54.840 -0.009 0.000 0.749 54 L CB -1.015 41.034 42.059 -0.017 0.000 0.893 54 L HN -0.039 nan 8.230 nan 0.000 0.432 55 D N -0.487 119.909 120.400 -0.006 0.000 2.144 55 D HA -0.184 4.456 4.640 0.000 0.000 0.199 55 D C 2.318 178.621 176.300 0.006 0.000 0.984 55 D CA 0.993 54.989 54.000 -0.008 0.000 0.834 55 D CB -0.094 40.695 40.800 -0.018 0.000 0.955 55 D HN 0.411 nan 8.370 nan 0.000 0.465 56 Q N 0.539 120.349 119.800 0.015 0.000 2.050 56 Q HA -0.018 4.323 4.340 0.000 0.000 0.202 56 Q C 1.177 177.199 176.000 0.038 0.000 0.980 56 Q CA 1.015 56.835 55.803 0.029 0.000 0.840 56 Q CB -0.096 28.666 28.738 0.041 0.000 0.898 56 Q HN 0.180 nan 8.270 nan 0.000 0.424 60 T N 0.229 114.835 114.554 0.087 0.000 2.708 60 T HA -0.134 4.216 4.350 0.000 0.000 0.266 60 T C 1.506 176.271 174.700 0.109 0.000 1.037 60 T CA 2.295 64.446 62.100 0.085 0.000 1.146 60 T CB -0.454 68.464 68.868 0.083 0.000 0.865 60 T HN 0.340 nan 8.240 nan 0.000 0.435 61 F N 2.021 121.975 119.950 0.007 0.000 2.095 61 F HA -0.116 4.412 4.527 0.000 0.000 0.298 61 F C 2.314 178.118 175.800 0.007 0.000 1.104 61 F CA 1.505 59.509 58.000 0.006 0.000 1.232 61 F CB -0.219 38.782 39.000 0.001 0.000 0.987 61 F HN 0.174 nan 8.300 nan 0.000 0.475 62 E N -0.628 119.621 120.200 0.083 0.000 2.072 62 E HA -0.161 4.190 4.350 0.000 0.000 0.191 62 E C 2.137 178.700 176.600 -0.062 0.000 0.985 62 E CA 1.700 58.087 56.400 -0.021 0.000 0.801 62 E CB -0.373 29.373 29.700 0.077 0.000 0.750 62 E HN 0.384 nan 8.360 nan 0.000 0.452 63 T N 1.522 116.068 114.554 -0.012 0.000 2.746 63 T HA -0.115 4.236 4.350 0.000 0.000 0.267 63 T C 1.582 176.262 174.700 -0.033 0.000 1.039 63 T CA 1.238 63.337 62.100 -0.002 0.000 1.142 63 T CB -0.175 68.709 68.868 0.026 0.000 0.866 63 T HN 0.081 nan 8.240 nan 0.000 0.444 64 N N 0.983 119.641 118.700 -0.070 0.000 2.216 64 N HA 0.056 4.796 4.740 0.000 0.000 0.183 64 N C 1.768 177.192 175.510 -0.143 0.000 1.017 64 N CA 0.424 53.423 53.050 -0.085 0.000 0.861 64 N CB -0.587 37.857 38.487 -0.073 0.000 0.986 64 N HN 0.253 nan 8.380 nan 0.000 0.428 65 L N 0.836 121.898 121.223 -0.268 0.000 2.012 65 L HA -0.136 4.204 4.340 0.000 0.000 0.210 65 L C 1.913 178.699 176.870 -0.140 0.000 1.073 65 L CA 1.281 55.952 54.840 -0.281 0.000 0.748 65 L CB -0.314 41.472 42.059 -0.454 0.000 0.891 65 L HN -0.104 nan 8.230 nan 0.000 0.431 66 V N -0.124 119.731 119.914 -0.098 0.000 2.358 66 V HA -0.252 3.868 4.120 0.000 0.000 0.246 66 V C 2.756 178.846 176.094 -0.006 0.000 1.047 66 V CA 1.544 63.822 62.300 -0.038 0.000 1.035 66 V CB -1.207 30.611 31.823 -0.008 0.000 0.658 66 V HN 0.612 nan 8.190 nan 0.000 0.452 67 A N 0.133 122.951 122.820 -0.003 0.000 1.877 67 A HA -0.120 4.200 4.320 0.000 0.000 0.216 67 A C 2.430 180.021 177.584 0.013 0.000 1.186 67 A CA 2.134 54.183 52.037 0.021 0.000 0.620 67 A CB -0.798 18.214 19.000 0.019 0.000 0.822 67 A HN 0.557 nan 8.150 nan 0.000 0.443 68 A N -0.578 122.233 122.820 -0.016 0.000 1.902 68 A HA 0.145 4.465 4.320 0.000 0.000 0.217 68 A C 2.406 179.986 177.584 -0.007 0.000 1.181 68 A CA 1.916 53.944 52.037 -0.014 0.000 0.623 68 A CB -1.343 17.634 19.000 -0.038 0.000 0.818 68 A HN 0.713 nan 8.150 nan 0.000 0.443 69 G N -0.320 108.468 108.800 -0.021 0.000 2.402 69 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 69 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 69 G C 1.481 176.384 174.900 0.005 0.000 1.162 69 G CA 1.130 46.219 45.100 -0.019 0.000 0.777 69 G HN 0.456 nan 8.290 nan 0.000 0.539 70 L N 0.795 122.035 121.223 0.029 0.000 2.046 70 L HA 0.063 4.403 4.340 0.000 0.000 0.208 70 L C 2.649 179.588 176.870 0.115 0.000 1.077 70 L CA 2.368 57.261 54.840 0.087 0.000 0.747 70 L CB -0.538 41.597 42.059 0.127 0.000 0.896 70 L HN 0.252 nan 8.230 nan 0.000 0.432 71 K N -0.627 119.821 120.400 0.081 0.000 2.032 71 K HA -0.219 4.101 4.320 0.000 0.000 0.209 71 K C 2.198 178.840 176.600 0.071 0.000 1.048 71 K CA 1.631 57.963 56.287 0.076 0.000 0.927 71 K CB -0.070 32.461 32.500 0.052 0.000 0.712 71 K HN 0.275 nan 8.250 nan 0.000 0.441 72 K N -0.177 120.254 120.400 0.052 0.000 2.057 72 K HA -0.132 4.188 4.320 0.000 0.000 0.207 72 K C 2.141 178.780 176.600 0.066 0.000 1.049 72 K CA 1.287 57.601 56.287 0.044 0.000 0.931 72 K CB -0.170 32.344 32.500 0.023 0.000 0.714 72 K HN 0.229 nan 8.250 nan 0.000 0.440 73 A N 0.976 123.843 122.820 0.079 0.000 1.972 73 A HA -0.133 4.187 4.320 0.000 0.000 0.219 73 A C 2.073 179.790 177.584 0.222 0.000 1.169 73 A CA 2.211 54.319 52.037 0.117 0.000 0.635 73 A CB -0.503 18.532 19.000 0.058 0.000 0.810 73 A HN 0.505 nan 8.150 nan 0.000 0.446 74 T N -5.549 109.135 114.554 0.217 0.000 3.010 74 T HA 0.416 4.766 4.350 0.000 0.000 0.257 74 T C 1.268 176.039 174.700 0.118 0.000 1.020 74 T CA 1.060 63.291 62.100 0.217 0.000 0.938 74 T CB 0.091 69.107 68.868 0.248 0.000 1.049 74 T HN 1.677 nan 8.240 nan 0.000 0.522 75 G N 1.958 110.812 108.800 0.090 0.000 2.305 75 G HA2 -0.030 3.930 3.960 0.000 0.000 0.287 75 G HA3 -0.030 3.930 3.960 0.000 0.000 0.287 75 G C 0.309 175.233 174.900 0.040 0.000 1.036 75 G CA 0.005 45.136 45.100 0.051 0.000 0.887 75 G HN 1.227 nan 8.290 nan 0.000 0.505 76 A N -0.621 122.235 122.820 0.060 0.000 2.462 76 A HA 0.585 4.906 4.320 0.000 0.000 0.243 76 A C 1.242 178.845 177.584 0.031 0.000 1.076 76 A CA 1.052 53.121 52.037 0.054 0.000 0.773 76 A CB 0.369 19.421 19.000 0.086 0.000 1.010 76 A HN 0.704 nan 8.150 nan 0.000 0.493 77 E N 0.360 120.563 120.200 0.006 0.000 2.107 77 E HA -0.079 4.272 4.350 0.000 0.000 0.191 77 E C 0.220 176.861 176.600 0.069 0.000 0.982 77 E CA 1.238 57.641 56.400 0.006 0.000 0.809 77 E CB 0.082 29.737 29.700 -0.076 0.000 0.756 77 E HN 0.490 nan 8.360 nan 0.000 0.459 78 K N 0.066 120.529 120.400 0.106 0.000 2.542 78 K HA 0.307 4.627 4.320 0.000 0.000 0.259 78 K C -1.654 175.003 176.600 0.095 0.000 0.932 78 K CA -0.587 55.772 56.287 0.119 0.000 0.820 78 K CB 1.364 33.977 32.500 0.190 0.000 1.345 78 K HN -0.083 nan 8.250 nan 0.000 0.432 79 I N 3.205 123.813 120.570 0.064 0.000 2.385 79 I HA 0.337 4.507 4.170 0.000 0.000 0.294 79 I C -0.297 175.832 176.117 0.020 0.000 0.988 79 I CA -0.468 60.861 61.300 0.047 0.000 1.265 79 I CB 1.286 39.317 38.000 0.051 0.000 1.388 79 I HN 0.618 nan 8.210 nan 0.000 0.480 80 N N 6.604 125.292 118.700 -0.019 0.000 2.400 80 N HA 0.616 5.356 4.740 0.000 0.000 0.288 80 N C -0.915 174.622 175.510 0.046 0.000 1.024 80 N CA -0.584 52.445 53.050 -0.035 0.000 0.894 80 N CB 2.430 40.804 38.487 -0.187 0.000 1.173 80 N HN 0.407 nan 8.380 nan 0.000 0.487 81 I N 1.013 121.647 120.570 0.107 0.000 2.465 81 I HA 0.521 4.691 4.170 0.000 0.000 0.291 81 I C 0.071 176.305 176.117 0.194 0.000 1.014 81 I CA -0.699 60.694 61.300 0.155 0.000 1.093 81 I CB 2.151 40.208 38.000 0.095 0.000 1.267 81 I HN 0.521 nan 8.210 nan 0.000 0.431 82 G N 4.072 113.019 108.800 0.244 0.000 2.719 82 G HA2 0.694 4.654 3.960 0.000 0.000 0.298 82 G HA3 0.694 4.654 3.960 0.000 0.000 0.298 82 G C -1.498 173.426 174.900 0.041 0.000 1.433 82 G CA -0.519 44.614 45.100 0.055 0.000 1.034 82 G HN 0.716 nan 8.290 nan 0.000 0.517 83 A N 2.751 125.526 122.820 -0.075 0.000 2.328 83 A HA 0.710 5.030 4.320 0.000 0.000 0.318 83 A C 0.490 177.963 177.584 -0.184 0.000 1.347 83 A CA -0.562 51.400 52.037 -0.124 0.000 0.842 83 A CB 0.228 19.175 19.000 -0.089 0.000 1.148 83 A HN 0.593 nan 8.150 nan 0.000 0.499 84 L N 2.254 123.330 121.223 -0.246 0.000 2.738 84 L HA 0.476 4.817 4.340 0.000 0.000 0.178 84 L C 1.725 178.499 176.870 -0.159 0.000 1.281 84 L CA 0.361 55.045 54.840 -0.260 0.000 0.864 84 L CB -0.526 41.264 42.059 -0.448 0.000 1.224 84 L HN 0.944 nan 8.230 nan 0.000 0.520 85 G N 1.072 109.803 108.800 -0.115 0.000 2.182 85 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 85 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 85 G C 0.448 175.360 174.900 0.021 0.000 1.042 85 G CA 0.521 45.620 45.100 -0.001 0.000 0.775 85 G HN 0.361 nan 8.290 nan 0.000 0.501 86 N N -0.364 118.339 118.700 0.006 0.000 2.333 86 N HA 0.083 4.823 4.740 0.000 0.000 0.178 86 N C 2.265 177.801 175.510 0.043 0.000 1.018 86 N CA 1.299 54.356 53.050 0.012 0.000 0.882 86 N CB 0.030 38.512 38.487 -0.009 0.000 0.984 86 N HN 0.603 nan 8.380 nan 0.000 0.434 87 I N 0.131 120.747 120.570 0.077 0.000 2.499 87 I HA 0.003 4.173 4.170 0.000 0.000 0.243 87 I C 0.312 176.484 176.117 0.092 0.000 1.085 87 I CA 0.499 61.853 61.300 0.090 0.000 1.422 87 I CB 0.156 38.229 38.000 0.121 0.000 1.165 87 I HN -0.240 nan 8.210 nan 0.000 0.440 88 V N 2.580 122.581 119.914 0.145 0.000 2.347 88 V HA 0.248 4.368 4.120 0.000 0.000 0.280 88 V C 1.034 177.221 176.094 0.154 0.000 1.021 88 V CA -0.378 61.987 62.300 0.108 0.000 0.847 88 V CB 1.199 33.025 31.823 0.005 0.000 0.990 88 V HN 0.237 nan 8.190 nan 0.000 0.444 89 R N 2.009 122.556 120.500 0.079 0.000 2.115 89 R HA -0.039 4.301 4.340 0.000 0.000 0.226 89 R C 1.157 177.504 176.300 0.078 0.000 1.100 89 R CA 0.259 56.397 56.100 0.063 0.000 0.980 89 R CB 0.179 30.495 30.300 0.027 0.000 0.875 89 R HN 0.740 nan 8.270 nan 0.000 0.445 90 Q N 2.033 121.881 119.800 0.081 0.000 2.269 90 Q HA -0.083 4.257 4.340 0.000 0.000 0.300 90 Q C -0.640 175.486 176.000 0.210 0.000 1.070 90 Q CA -0.182 55.684 55.803 0.105 0.000 0.957 90 Q CB 0.467 29.244 28.738 0.066 0.000 1.131 90 Q HN 0.005 nan 8.270 nan 0.000 0.377 91 L N 7.383 128.688 121.223 0.136 0.000 2.513 91 L HA 0.062 4.402 4.340 0.000 0.000 0.272 91 L C -0.812 176.173 176.870 0.191 0.000 1.187 91 L CA 0.872 55.771 54.840 0.099 0.000 0.895 91 L CB 0.097 42.162 42.059 0.010 0.000 1.147 91 L HN 0.735 nan 8.230 nan 0.000 0.483 92 H N 3.286 122.331 119.070 -0.042 0.000 3.038 92 H HA 0.526 5.083 4.556 0.000 0.000 0.362 92 H C -1.625 173.641 175.328 -0.103 0.000 1.167 92 H CA -1.131 54.876 56.048 -0.068 0.000 1.197 92 H CB 0.679 30.388 29.762 -0.088 0.000 1.840 92 H HN 0.321 nan 8.280 nan 0.000 0.540 93 V N 3.710 123.585 119.914 -0.065 0.000 2.384 93 V HA 0.182 4.303 4.120 0.000 0.000 0.287 93 V C 0.216 176.336 176.094 0.043 0.000 1.020 93 V CA -0.647 61.626 62.300 -0.045 0.000 0.850 93 V CB 1.024 32.862 31.823 0.027 0.000 0.987 93 V HN 0.737 nan 8.190 nan 0.000 0.436 94 H N 3.468 122.663 119.070 0.208 0.000 2.646 94 H HA 0.477 5.034 4.556 0.000 0.000 0.325 94 H C -0.724 174.774 175.328 0.282 0.000 1.075 94 H CA -0.170 56.123 56.048 0.408 0.000 1.421 94 H CB 1.911 32.056 29.762 0.639 0.000 1.461 94 H HN 0.380 nan 8.280 nan 0.000 0.525 95 V N 6.364 126.510 119.914 0.386 0.000 2.447 95 V HA 0.310 4.430 4.120 0.000 0.000 0.292 95 V C -0.022 176.203 176.094 0.218 0.000 1.021 95 V CA -0.480 61.960 62.300 0.234 0.000 0.850 95 V CB 1.409 33.338 31.823 0.177 0.000 1.005 95 V HN 0.572 nan 8.190 nan 0.000 0.426 96 I N 3.547 124.164 120.570 0.080 0.000 2.533 96 I HA 0.720 4.891 4.170 0.000 0.000 0.290 96 I C 0.327 176.462 176.117 0.029 0.000 1.056 96 I CA -0.751 60.542 61.300 -0.011 0.000 1.057 96 I CB 2.182 39.933 38.000 -0.415 0.000 1.240 96 I HN 0.641 nan 8.210 nan 0.000 0.423 97 A N 6.933 129.831 122.820 0.130 0.000 2.354 97 A HA 0.727 5.048 4.320 0.000 0.000 0.281 97 A C -0.273 177.390 177.584 0.132 0.000 1.174 97 A CA -0.406 51.716 52.037 0.142 0.000 0.828 97 A CB 0.164 19.286 19.000 0.204 0.000 1.099 97 A HN 0.590 nan 8.150 nan 0.000 0.516 98 R N 1.646 122.219 120.500 0.122 0.000 2.803 98 R HA 0.695 5.035 4.340 0.000 0.000 0.276 98 R C -0.232 176.144 176.300 0.125 0.000 0.978 98 R CA -0.648 55.568 56.100 0.194 0.000 0.939 98 R CB 1.958 32.428 30.300 0.283 0.000 1.179 98 R HN 0.994 nan 8.270 nan 0.000 0.472 99 R N -0.092 120.407 120.500 -0.000 0.000 2.629 99 R HA 0.225 4.565 4.340 0.000 0.000 0.266 99 R C -1.006 174.690 176.300 -1.007 0.000 1.051 99 R CA -0.722 55.132 56.100 -0.410 0.000 0.895 99 R CB 1.541 31.707 30.300 -0.223 0.000 1.246 99 R HN 0.686 nan 8.270 nan 0.000 0.459 100 E N 0.869 120.079 120.200 -1.649 0.000 2.568 100 E HA 0.105 4.455 4.350 0.000 0.000 0.262 100 E C 0.756 176.889 176.600 -0.779 0.000 0.961 100 E CA 2.141 57.466 56.400 -1.792 0.000 0.945 100 E CB 0.094 29.182 29.700 -1.020 0.000 0.924 100 E HN 0.841 nan 8.360 nan 0.000 0.467 101 G N 3.710 112.198 108.800 -0.520 0.000 2.241 101 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 101 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 101 G C -0.018 174.830 174.900 -0.087 0.000 0.998 101 G CA 0.348 45.331 45.100 -0.195 0.000 0.621 101 G HN 0.859 nan 8.290 nan 0.000 0.519 102 D N 1.338 121.706 120.400 -0.053 0.000 2.371 102 D HA 0.500 5.140 4.640 0.000 0.000 0.242 102 D C -2.378 174.006 176.300 0.139 0.000 1.218 102 D CA -1.739 52.286 54.000 0.042 0.000 0.945 102 D CB -0.037 40.848 40.800 0.141 0.000 1.137 102 D HN 0.208 nan 8.370 nan 0.000 0.464 103 P HA 0.111 nan 4.420 nan 0.000 0.267 103 P C -0.022 177.347 177.300 0.114 0.000 1.205 103 P CA 0.291 63.446 63.100 0.093 0.000 0.765 103 P CB 0.216 31.871 31.700 -0.074 0.000 0.828 104 N N 0.696 119.187 118.700 -0.347 0.000 2.732 104 N HA -0.180 4.560 4.740 0.000 0.000 0.250 104 N C -0.590 174.787 175.510 -0.222 0.000 1.097 104 N CA 0.385 53.046 53.050 -0.650 0.000 0.812 104 N CB -1.119 36.507 38.487 -1.435 0.000 1.148 104 N HN 0.530 nan 8.380 nan 0.000 0.572 105 W N 1.565 122.770 121.300 -0.158 0.000 2.257 105 W HA 0.139 4.799 4.660 0.000 0.000 0.337 105 W C -1.450 175.000 176.519 -0.114 0.000 1.321 105 W CA -0.229 57.048 57.345 -0.114 0.000 1.267 105 W CB 0.386 29.811 29.460 -0.057 0.000 1.187 105 W HN 0.193 nan 8.180 nan 0.000 0.565 106 P HA 0.133 nan 4.420 nan 0.000 0.261 106 P C 0.678 177.534 177.300 -0.740 0.000 1.268 106 P CA 0.103 62.360 63.100 -1.406 0.000 0.833 106 P CB 0.323 31.247 31.700 -1.293 0.000 1.231 107 G N 2.418 110.939 108.800 -0.464 0.000 2.611 107 G HA2 0.348 4.308 3.960 0.000 0.000 0.273 107 G HA3 0.348 4.308 3.960 0.000 0.000 0.273 107 G C -2.431 172.231 174.900 -0.397 0.000 1.305 107 G CA -0.940 43.948 45.100 -0.353 0.000 1.010 107 G HN 0.061 nan 8.290 nan 0.000 0.509 108 P HA 0.129 nan 4.420 nan 0.000 0.277 108 P C 1.186 178.101 177.300 -0.642 0.000 1.240 108 P CA -0.290 62.538 63.100 -0.452 0.000 0.798 108 P CB 1.578 33.230 31.700 -0.080 0.000 0.979 109 V N -1.660 117.515 119.914 -1.231 0.000 2.719 109 V HA 0.046 4.166 4.120 0.000 0.000 0.252 109 V C 0.634 176.245 176.094 -0.805 0.000 1.065 109 V CA 0.369 61.739 62.300 -1.550 0.000 1.086 109 V CB -1.156 29.002 31.823 -2.775 0.000 0.700 109 V HN 0.334 nan 8.190 nan 0.000 0.467 110 W N 1.562 122.612 121.300 -0.417 0.000 2.303 110 W HA 0.513 5.173 4.660 0.000 0.000 0.318 110 W C 1.446 177.977 176.519 0.019 0.000 1.362 110 W CA 0.817 58.072 57.345 -0.150 0.000 1.234 110 W CB -0.217 29.125 29.460 -0.197 0.000 1.248 110 W HN 0.517 nan 8.180 nan 0.000 0.546 111 G N 2.897 111.896 108.800 0.332 0.000 2.184 111 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 111 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 111 G C -0.304 174.752 174.900 0.259 0.000 0.975 111 G CA -0.110 45.144 45.100 0.257 0.000 0.642 111 G HN 0.450 nan 8.290 nan 0.000 0.536 112 F N 2.495 122.537 119.950 0.154 0.000 2.421 112 F HA 0.522 5.049 4.527 0.000 0.000 0.358 112 F C 1.188 177.134 175.800 0.243 0.000 1.115 112 F CA 0.904 59.011 58.000 0.178 0.000 1.160 112 F CB 0.442 39.552 39.000 0.184 0.000 1.123 112 F HN 1.155 nan 8.300 nan 0.000 0.508 113 G N 5.779 114.272 108.800 -0.511 0.000 2.569 113 G HA2 -0.239 3.721 3.960 0.000 0.000 0.259 113 G HA3 -0.239 3.721 3.960 0.000 0.000 0.259 113 G C -0.973 173.851 174.900 -0.125 0.000 1.263 113 G CA -0.208 44.599 45.100 -0.488 0.000 0.928 113 G HN 0.785 nan 8.290 nan 0.000 0.572 114 K N 0.398 120.741 120.400 -0.095 0.000 2.292 114 K HA 0.689 5.009 4.320 0.000 0.000 0.257 114 K C 0.329 176.940 176.600 0.018 0.000 0.940 114 K CA -0.148 56.129 56.287 -0.017 0.000 0.811 114 K CB 2.178 34.652 32.500 -0.042 0.000 1.120 114 K HN 1.117 nan 8.250 nan 0.000 0.428 115 A N 2.896 125.756 122.820 0.068 0.000 2.531 115 A HA 0.026 4.347 4.320 0.000 0.000 0.236 115 A C -0.378 177.208 177.584 0.004 0.000 1.062 115 A CA 0.188 52.271 52.037 0.076 0.000 0.760 115 A CB 0.018 19.074 19.000 0.094 0.000 0.995 115 A HN 0.775 nan 8.150 nan 0.000 0.501 116 E N 2.683 122.862 120.200 -0.036 0.000 2.149 116 E HA 0.310 4.660 4.350 0.000 0.000 0.255 116 E C -2.631 173.918 176.600 -0.086 0.000 0.888 116 E CA -1.862 54.486 56.400 -0.087 0.000 0.742 116 E CB 1.297 30.899 29.700 -0.162 0.000 1.164 116 E HN 0.445 nan 8.360 nan 0.000 0.422 117 P HA -0.077 nan 4.420 nan 0.000 0.267 117 P C -0.816 176.523 177.300 0.066 0.000 1.200 117 P CA -0.106 63.030 63.100 0.060 0.000 0.772 117 P CB 0.446 32.190 31.700 0.074 0.000 0.855 118 W N 3.405 124.734 121.300 0.048 0.000 2.253 118 W HA 0.220 4.880 4.660 0.000 0.000 0.322 118 W C -1.620 174.985 176.519 0.144 0.000 1.342 118 W CA -1.054 56.352 57.345 0.102 0.000 1.218 118 W CB -1.020 28.544 29.460 0.172 0.000 1.205 118 W HN 0.357 nan 8.180 nan 0.000 0.551 119 P HA -0.064 nan 4.420 nan 0.000 0.269 119 P C 0.748 178.183 177.300 0.225 0.000 1.209 119 P CA -0.007 63.221 63.100 0.215 0.000 0.776 119 P CB 0.810 32.581 31.700 0.118 0.000 0.876 120 E N 1.026 121.285 120.200 0.097 0.000 2.023 120 E HA -0.280 4.070 4.350 0.000 0.000 0.196 120 E C 1.827 178.215 176.600 -0.353 0.000 1.003 120 E CA 1.676 58.003 56.400 -0.122 0.000 0.809 120 E CB -0.041 29.641 29.700 -0.031 0.000 0.755 120 E HN 0.380 nan 8.360 nan 0.000 0.449 121 E N 0.228 120.353 120.200 -0.124 0.000 2.118 121 E HA -0.231 4.119 4.350 0.000 0.000 0.195 121 E C 1.863 178.438 176.600 -0.042 0.000 0.992 121 E CA 1.623 57.969 56.400 -0.090 0.000 0.804 121 E CB -0.214 29.474 29.700 -0.021 0.000 0.741 121 E HN 0.442 nan 8.360 nan 0.000 0.458 122 E N -0.831 119.409 120.200 0.067 0.000 2.072 122 E HA -0.241 4.109 4.350 0.000 0.000 0.191 122 E C 2.154 178.917 176.600 0.270 0.000 0.985 122 E CA 1.471 58.010 56.400 0.231 0.000 0.801 122 E CB -0.286 29.622 29.700 0.348 0.000 0.750 122 E HN 0.846 nan 8.360 nan 0.000 0.452 123 H N -0.537 118.654 119.070 0.202 0.000 2.423 123 H HA 0.051 4.607 4.556 0.000 0.000 0.297 123 H C 1.976 177.235 175.328 -0.114 0.000 1.075 123 H CA 1.170 57.109 56.048 -0.182 0.000 1.342 123 H CB -0.292 29.266 29.762 -0.339 0.000 1.395 123 H HN -0.012 nan 8.280 nan 0.000 0.530 124 R N 0.087 120.440 120.500 -0.245 0.000 2.083 124 R HA -0.094 4.246 4.340 0.000 0.000 0.237 124 R C 2.174 178.457 176.300 -0.028 0.000 1.137 124 R CA 2.005 58.039 56.100 -0.110 0.000 0.951 124 R CB -0.412 29.787 30.300 -0.168 0.000 0.851 124 R HN 0.419 nan 8.270 nan 0.000 0.434 125 T N 0.858 115.420 114.554 0.014 0.000 2.746 125 T HA -0.152 4.198 4.350 0.000 0.000 0.267 125 T C 1.387 176.150 174.700 0.105 0.000 1.039 125 T CA 1.232 63.369 62.100 0.063 0.000 1.142 125 T CB -0.313 68.617 68.868 0.105 0.000 0.866 125 T HN 0.143 nan 8.240 nan 0.000 0.444 126 F N 2.229 122.164 119.950 -0.025 0.000 2.186 126 F HA 0.105 4.632 4.527 0.000 0.000 0.299 126 F C 2.419 178.172 175.800 -0.078 0.000 1.090 126 F CA 0.515 58.489 58.000 -0.042 0.000 1.307 126 F CB -0.831 38.096 39.000 -0.122 0.000 1.019 126 F HN 0.136 nan 8.300 nan 0.000 0.489 127 A N 0.457 123.161 122.820 -0.193 0.000 1.883 127 A HA -0.108 4.212 4.320 0.000 0.000 0.217 127 A C 2.483 179.945 177.584 -0.204 0.000 1.186 127 A CA 2.065 53.960 52.037 -0.237 0.000 0.624 127 A CB -1.599 17.336 19.000 -0.108 0.000 0.822 127 A HN 0.469 nan 8.150 nan 0.000 0.444 128 A N -0.376 122.372 122.820 -0.120 0.000 1.883 128 A HA -0.213 4.107 4.320 0.000 0.000 0.217 128 A C 2.245 179.763 177.584 -0.110 0.000 1.186 128 A CA 2.017 54.001 52.037 -0.087 0.000 0.624 128 A CB -0.508 18.466 19.000 -0.043 0.000 0.822 128 A HN 0.564 nan 8.150 nan 0.000 0.444 129 R N -0.515 119.906 120.500 -0.131 0.000 2.096 129 R HA -0.008 4.332 4.340 0.000 0.000 0.235 129 R C 0.661 176.842 176.300 -0.199 0.000 1.127 129 R CA 0.726 56.752 56.100 -0.123 0.000 0.968 129 R CB -0.505 29.760 30.300 -0.058 0.000 0.861 129 R HN 0.537 nan 8.270 nan 0.000 0.440 133 N N 0.852 119.524 118.700 -0.046 0.000 2.280 133 N HA 0.157 4.897 4.740 0.000 0.000 0.192 133 N C 0.423 175.911 175.510 -0.037 0.000 1.109 133 N CA 0.311 53.341 53.050 -0.033 0.000 0.855 133 N CB 0.926 39.396 38.487 -0.028 0.000 0.974 133 N HN 0.133 nan 8.380 nan 0.000 0.482 134 L N 0.000 121.196 121.223 -0.045 0.000 2.949 134 L HA 0.000 4.340 4.340 0.000 0.000 0.249 134 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 134 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502