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 1f7t_1_D DATA FIRST_RESID 0 DATA SEQUENCE GGIYGIGLDI TELKRIASMA GRQKRFAERI LTRSELDQYY ELSEKRKNEF DATA SEQUENCE LAGRFAAKEA FSKAFGTGIG RQLSFQDIEI RKDQNGKPYI ICTKLSPAAV DATA SEQUENCE HVSITHTKEY AAAQVVIER 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 0.000 0.000 0.244 0 G C 0.000 174.913 174.900 0.022 0.000 0.946 0 G CA 0.000 45.103 45.100 0.005 0.000 0.502 1 G N 0.696 109.511 108.800 0.024 0.000 3.020 1 G HA2 0.385 4.345 3.960 0.000 0.000 0.217 1 G HA3 0.385 4.345 3.960 0.000 0.000 0.217 1 G C 0.511 175.446 174.900 0.059 0.000 1.144 1 G CA 0.081 45.205 45.100 0.039 0.000 0.760 1 G HN 0.554 nan 8.290 nan 0.000 0.548 2 I N -0.049 120.551 120.570 0.050 0.000 2.406 2 I HA 0.276 4.447 4.170 0.000 0.000 0.290 2 I C 0.560 176.723 176.117 0.077 0.000 0.999 2 I CA -1.023 60.319 61.300 0.070 0.000 1.124 2 I CB 2.106 40.127 38.000 0.036 0.000 1.289 2 I HN 0.059 nan 8.210 nan 0.000 0.441 3 Y N 6.084 126.381 120.300 -0.005 0.000 2.269 3 Y HA 0.325 4.876 4.550 0.001 0.000 0.294 3 Y C 0.986 176.853 175.900 -0.055 0.000 1.120 3 Y CA 0.967 59.049 58.100 -0.031 0.000 1.159 3 Y CB 0.513 38.960 38.460 -0.022 0.000 1.024 3 Y HN 0.534 nan 8.280 nan 0.000 0.532 4 G N -0.124 108.702 108.800 0.044 0.000 2.489 4 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 4 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 4 G C -1.929 172.977 174.900 0.011 0.000 1.487 4 G CA -0.367 44.698 45.100 -0.060 0.000 0.795 4 G HN 0.421 nan 8.290 nan 0.000 0.513 5 I N -1.897 118.659 120.570 -0.024 0.000 2.934 5 I HA 0.999 5.169 4.170 0.000 0.000 0.306 5 I C -0.013 176.092 176.117 -0.021 0.000 1.110 5 I CA -1.339 59.958 61.300 -0.004 0.000 1.019 5 I CB 2.576 40.574 38.000 -0.002 0.000 1.227 5 I HN 1.020 nan 8.210 nan 0.000 0.434 6 G N 3.678 112.474 108.800 -0.007 0.000 2.719 6 G HA2 0.649 4.609 3.960 0.000 0.000 0.298 6 G HA3 0.649 4.609 3.960 0.000 0.000 0.298 6 G C -2.249 172.653 174.900 0.003 0.000 1.411 6 G CA -0.614 44.478 45.100 -0.013 0.000 0.991 6 G HN 0.691 nan 8.290 nan 0.000 0.509 7 L N 1.186 122.408 121.223 -0.002 0.000 2.422 7 L HA 0.833 5.173 4.340 0.000 0.000 0.264 7 L C -1.496 175.378 176.870 0.006 0.000 0.984 7 L CA -0.643 54.199 54.840 0.003 0.000 0.819 7 L CB 2.456 44.513 42.059 -0.003 0.000 1.330 7 L HN 0.581 nan 8.230 nan 0.000 0.410 8 D N 4.610 125.018 120.400 0.014 0.000 2.947 8 D HA 0.425 5.065 4.640 0.000 0.000 0.224 8 D C -1.568 174.758 176.300 0.043 0.000 1.230 8 D CA -0.250 53.769 54.000 0.032 0.000 0.871 8 D CB 2.121 42.941 40.800 0.033 0.000 1.671 8 D HN 0.556 nan 8.370 nan 0.000 0.507 9 I N 2.056 122.662 120.570 0.060 0.000 2.465 9 I HA 0.275 4.445 4.170 0.000 0.000 0.291 9 I C -0.263 175.950 176.117 0.159 0.000 1.014 9 I CA -0.454 60.886 61.300 0.067 0.000 1.093 9 I CB 2.310 40.294 38.000 -0.026 0.000 1.267 9 I HN 0.173 nan 8.210 nan 0.000 0.431 10 T N 4.428 119.118 114.554 0.225 0.000 2.841 10 T HA 0.208 4.558 4.350 0.000 0.000 0.283 10 T C -0.511 174.363 174.700 0.290 0.000 1.000 10 T CA -0.577 61.682 62.100 0.265 0.000 0.977 10 T CB 1.809 70.860 68.868 0.305 0.000 0.979 10 T HN 0.556 nan 8.240 nan 0.000 0.446 11 E N 3.491 123.823 120.200 0.221 0.000 2.257 11 E HA 0.178 4.528 4.350 0.000 0.000 0.278 11 E C 0.851 177.426 176.600 -0.041 0.000 1.049 11 E CA -0.334 56.102 56.400 0.061 0.000 0.876 11 E CB 0.438 30.164 29.700 0.044 0.000 1.035 11 E HN 0.564 nan 8.360 nan 0.000 0.419 12 L N 4.228 125.392 121.223 -0.099 0.000 2.043 12 L HA -0.275 4.065 4.340 0.000 0.000 0.212 12 L C 2.846 179.669 176.870 -0.078 0.000 1.075 12 L CA 2.111 56.919 54.840 -0.053 0.000 0.752 12 L CB -0.896 41.136 42.059 -0.045 0.000 0.891 12 L HN 0.651 nan 8.230 nan 0.000 0.432 13 K N 0.503 120.837 120.400 -0.111 0.000 2.152 13 K HA -0.220 4.101 4.320 0.000 0.000 0.206 13 K C 2.134 178.673 176.600 -0.103 0.000 1.048 13 K CA 1.736 57.965 56.287 -0.097 0.000 0.933 13 K CB -0.863 31.578 32.500 -0.098 0.000 0.721 13 K HN 0.368 nan 8.250 nan 0.000 0.447 14 R N -0.130 120.307 120.500 -0.105 0.000 2.075 14 R HA -0.028 4.313 4.340 0.000 0.000 0.232 14 R C 2.093 178.261 176.300 -0.219 0.000 1.126 14 R CA 1.419 57.440 56.100 -0.132 0.000 0.963 14 R CB -0.252 29.991 30.300 -0.094 0.000 0.858 14 R HN 0.375 nan 8.270 nan 0.000 0.435 15 I N 1.211 121.656 120.570 -0.208 0.000 2.252 15 I HA -0.174 3.996 4.170 0.000 0.000 0.245 15 I C 2.538 178.522 176.117 -0.221 0.000 1.102 15 I CA 1.386 62.530 61.300 -0.261 0.000 1.385 15 I CB -1.424 36.505 38.000 -0.119 0.000 1.064 15 I HN 0.261 nan 8.210 nan 0.000 0.414 16 A N 0.025 122.771 122.820 -0.124 0.000 1.933 16 A HA -0.207 4.113 4.320 0.000 0.000 0.218 16 A C 2.620 180.128 177.584 -0.126 0.000 1.175 16 A CA 2.065 54.053 52.037 -0.082 0.000 0.628 16 A CB -0.746 18.224 19.000 -0.049 0.000 0.814 16 A HN 0.423 nan 8.150 nan 0.000 0.444 17 S N -0.753 114.852 115.700 -0.159 0.000 2.356 17 S HA -0.161 4.309 4.470 0.000 0.000 0.223 17 S C 2.132 176.593 174.600 -0.232 0.000 1.032 17 S CA 1.764 59.869 58.200 -0.158 0.000 1.005 17 S CB -0.430 62.687 63.200 -0.139 0.000 0.867 17 S HN 0.537 nan 8.310 nan 0.000 0.449 18 M N 0.919 120.278 119.600 -0.402 0.000 2.132 18 M HA -0.016 4.464 4.480 0.000 0.000 0.263 18 M C 2.520 178.480 176.300 -0.566 0.000 1.065 18 M CA 1.506 56.434 55.300 -0.620 0.000 1.122 18 M CB -0.598 31.289 32.600 -1.188 0.000 1.365 18 M HN 0.490 nan 8.290 nan 0.000 0.411 19 A N 0.308 122.836 122.820 -0.487 0.000 2.019 19 A HA -0.022 4.299 4.320 0.000 0.000 0.219 19 A C 2.275 179.859 177.584 0.000 0.000 1.164 19 A CA 1.814 53.809 52.037 -0.071 0.000 0.644 19 A CB -1.182 17.888 19.000 0.116 0.000 0.805 19 A HN 0.578 nan 8.150 nan 0.000 0.449 20 G N -0.947 107.818 108.800 -0.057 0.000 2.492 20 G HA2 -0.027 3.934 3.960 0.000 0.000 0.214 20 G HA3 -0.027 3.934 3.960 0.000 0.000 0.214 20 G C 1.650 176.536 174.900 -0.024 0.000 1.147 20 G CA 0.356 45.444 45.100 -0.020 0.000 0.809 20 G HN 0.545 nan 8.290 nan 0.000 0.533 21 R N -0.324 120.142 120.500 -0.058 0.000 2.280 21 R HA 0.193 4.533 4.340 0.000 0.000 0.195 21 R C 0.233 176.523 176.300 -0.017 0.000 0.935 21 R CA 0.201 56.276 56.100 -0.041 0.000 1.033 21 R CB 0.352 30.614 30.300 -0.063 0.000 0.964 21 R HN 0.315 nan 8.270 nan 0.000 0.489 22 Q N 0.481 120.278 119.800 -0.006 0.000 2.341 22 Q HA 0.249 4.589 4.340 0.000 0.000 0.268 22 Q C 0.041 176.098 176.000 0.094 0.000 1.013 22 Q CA -0.355 55.478 55.803 0.050 0.000 0.798 22 Q CB 2.226 31.013 28.738 0.080 0.000 1.253 22 Q HN -0.058 nan 8.270 nan 0.000 0.457 23 K N 1.003 121.449 120.400 0.077 0.000 2.113 23 K HA -0.172 4.148 4.320 0.000 0.000 0.208 23 K C 0.854 177.517 176.600 0.105 0.000 1.047 23 K CA 1.349 57.686 56.287 0.083 0.000 0.928 23 K CB 0.221 32.757 32.500 0.060 0.000 0.716 23 K HN 0.210 nan 8.250 nan 0.000 0.446 24 R N -0.626 119.938 120.500 0.107 0.000 2.586 24 R HA 0.145 4.486 4.340 0.000 0.000 0.336 24 R C 0.958 177.308 176.300 0.083 0.000 1.060 24 R CA -0.201 55.952 56.100 0.089 0.000 1.079 24 R CB -0.511 29.826 30.300 0.061 0.000 1.317 24 R HN 0.133 nan 8.270 nan 0.000 0.568 25 F N 0.699 120.638 119.950 -0.018 0.000 2.046 25 F HA -0.239 4.289 4.527 0.001 0.000 0.297 25 F C 2.058 177.786 175.800 -0.120 0.000 1.123 25 F CA 2.009 59.973 58.000 -0.060 0.000 1.199 25 F CB -0.023 38.937 39.000 -0.066 0.000 0.972 25 F HN 0.173 nan 8.300 nan 0.000 0.474 26 A N -0.033 122.688 122.820 -0.164 0.000 1.908 26 A HA -0.236 4.084 4.320 0.000 0.000 0.218 26 A C 1.878 179.232 177.584 -0.384 0.000 1.181 26 A CA 2.016 53.809 52.037 -0.406 0.000 0.627 26 A CB -0.889 17.862 19.000 -0.415 0.000 0.818 26 A HN 0.512 nan 8.150 nan 0.000 0.445 27 E N -0.785 119.301 120.200 -0.191 0.000 2.204 27 E HA -0.114 4.236 4.350 0.000 0.000 0.195 27 E C 2.098 178.609 176.600 -0.148 0.000 0.990 27 E CA 1.108 57.433 56.400 -0.125 0.000 0.821 27 E CB -0.180 29.517 29.700 -0.006 0.000 0.750 27 E HN 0.617 nan 8.360 nan 0.000 0.477 28 R N -0.179 120.202 120.500 -0.199 0.000 2.093 28 R HA 0.033 4.373 4.340 0.000 0.000 0.224 28 R C 1.617 177.767 176.300 -0.250 0.000 1.101 28 R CA 0.713 56.718 56.100 -0.160 0.000 0.979 28 R CB 0.133 30.355 30.300 -0.130 0.000 0.877 28 R HN 0.111 nan 8.270 nan 0.000 0.441 29 I N 0.555 120.811 120.570 -0.524 0.000 2.480 29 I HA -0.017 4.153 4.170 0.000 0.000 0.251 29 I C 0.721 176.607 176.117 -0.384 0.000 1.124 29 I CA 0.822 61.694 61.300 -0.713 0.000 1.444 29 I CB -0.504 36.939 38.000 -0.929 0.000 1.098 29 I HN 0.071 nan 8.210 nan 0.000 0.428 30 L N 1.178 122.206 121.223 -0.325 0.000 2.325 30 L HA 0.276 4.617 4.340 0.000 0.000 0.279 30 L C 0.836 177.617 176.870 -0.147 0.000 1.054 30 L CA -0.520 54.187 54.840 -0.223 0.000 0.804 30 L CB 1.390 43.292 42.059 -0.261 0.000 1.200 30 L HN 0.158 nan 8.230 nan 0.000 0.436 31 T N -1.726 112.766 114.554 -0.103 0.000 2.754 31 T HA 0.159 4.510 4.350 0.000 0.000 0.286 31 T C 1.250 175.909 174.700 -0.068 0.000 0.997 31 T CA -0.526 61.529 62.100 -0.074 0.000 0.982 31 T CB 1.092 69.920 68.868 -0.067 0.000 1.027 31 T HN 0.515 nan 8.240 nan 0.000 0.529 32 R N 0.268 120.742 120.500 -0.042 0.000 2.091 32 R HA -0.091 4.249 4.340 0.000 0.000 0.238 32 R C 2.700 178.986 176.300 -0.024 0.000 1.136 32 R CA 1.795 57.881 56.100 -0.023 0.000 0.959 32 R CB -1.137 29.162 30.300 -0.001 0.000 0.856 32 R HN 0.767 nan 8.270 nan 0.000 0.437 33 S N 0.714 116.400 115.700 -0.023 0.000 2.368 33 S HA -0.118 4.352 4.470 0.000 0.000 0.224 33 S C 1.716 176.311 174.600 -0.008 0.000 1.029 33 S CA 1.208 59.400 58.200 -0.013 0.000 0.988 33 S CB -0.076 63.114 63.200 -0.016 0.000 0.838 33 S HN 0.424 nan 8.310 nan 0.000 0.462 34 E N 0.928 121.127 120.200 -0.001 0.000 2.110 34 E HA -0.085 4.265 4.350 0.000 0.000 0.193 34 E C 2.007 178.614 176.600 0.011 0.000 0.988 34 E CA 0.815 57.268 56.400 0.088 0.000 0.804 34 E CB -0.267 29.479 29.700 0.076 0.000 0.745 34 E HN 0.391 nan 8.360 nan 0.000 0.458 35 L N 1.179 122.325 121.223 -0.130 0.000 2.083 35 L HA -0.209 4.131 4.340 0.000 0.000 0.209 35 L C 1.977 178.634 176.870 -0.355 0.000 1.083 35 L CA 0.875 55.491 54.840 -0.374 0.000 0.752 35 L CB -0.263 41.530 42.059 -0.443 0.000 0.899 35 L HN 0.102 nan 8.230 nan 0.000 0.433 36 D N -0.310 120.024 120.400 -0.110 0.000 2.123 36 D HA -0.211 4.429 4.640 0.000 0.000 0.196 36 D C 2.256 178.526 176.300 -0.050 0.000 0.992 36 D CA 1.254 55.259 54.000 0.008 0.000 0.833 36 D CB -0.085 40.730 40.800 0.025 0.000 0.954 36 D HN 0.440 nan 8.370 nan 0.000 0.455 37 Q N -0.630 119.096 119.800 -0.124 0.000 2.046 37 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 37 Q C 2.141 177.891 176.000 -0.416 0.000 0.975 37 Q CA 1.052 56.709 55.803 -0.244 0.000 0.836 37 Q CB -0.308 28.268 28.738 -0.269 0.000 0.896 37 Q HN 0.413 nan 8.270 nan 0.000 0.428 38 Y N 0.106 119.998 120.300 -0.680 0.000 2.114 38 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 38 Y C 1.743 177.483 175.900 -0.268 0.000 1.165 38 Y CA 1.654 59.377 58.100 -0.629 0.000 1.148 38 Y CB -0.215 37.984 38.460 -0.435 0.000 0.972 38 Y HN 0.114 nan 8.280 nan 0.000 0.504 39 Y N 0.861 121.088 120.300 -0.122 0.000 2.384 39 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 39 Y C 2.169 177.941 175.900 -0.213 0.000 1.152 39 Y CA 1.274 59.268 58.100 -0.177 0.000 1.258 39 Y CB -0.524 37.917 38.460 -0.032 0.000 0.979 39 Y HN 0.276 nan 8.280 nan 0.000 0.549 40 E N -0.036 120.129 120.200 -0.059 0.000 2.481 40 E HA 0.069 4.420 4.350 0.000 0.000 0.195 40 E C 0.469 176.987 176.600 -0.137 0.000 1.047 40 E CA 0.200 56.549 56.400 -0.085 0.000 0.867 40 E CB -0.017 29.638 29.700 -0.075 0.000 0.858 40 E HN 0.373 nan 8.360 nan 0.000 0.513 41 L N 1.284 122.375 121.223 -0.221 0.000 2.439 41 L HA 0.139 4.479 4.340 0.000 0.000 0.259 41 L C 1.056 177.820 176.870 -0.176 0.000 1.129 41 L CA -0.585 54.132 54.840 -0.206 0.000 0.803 41 L CB 0.818 42.719 42.059 -0.263 0.000 1.161 41 L HN -0.054 nan 8.230 nan 0.000 0.462 42 S N -0.484 115.143 115.700 -0.121 0.000 2.596 42 S HA 0.004 4.474 4.470 0.000 0.000 0.260 42 S C 0.906 175.444 174.600 -0.102 0.000 1.336 42 S CA -0.427 57.717 58.200 -0.093 0.000 0.993 42 S CB 1.040 64.203 63.200 -0.062 0.000 0.923 42 S HN 0.719 nan 8.310 nan 0.000 0.567 43 E N 1.016 121.171 120.200 -0.076 0.000 2.058 43 E HA -0.219 4.131 4.350 0.000 0.000 0.194 43 E C 1.871 178.450 176.600 -0.035 0.000 0.997 43 E CA 1.582 57.947 56.400 -0.060 0.000 0.801 43 E CB -0.295 29.382 29.700 -0.038 0.000 0.746 43 E HN 0.798 nan 8.360 nan 0.000 0.450 44 K N -0.081 120.302 120.400 -0.028 0.000 2.025 44 K HA -0.101 4.219 4.320 0.000 0.000 0.207 44 K C 2.241 178.840 176.600 -0.002 0.000 1.049 44 K CA 0.784 57.064 56.287 -0.013 0.000 0.933 44 K CB 0.038 32.527 32.500 -0.018 0.000 0.714 44 K HN -0.069 nan 8.250 nan 0.000 0.438 45 R N 1.005 121.494 120.500 -0.018 0.000 2.115 45 R HA -0.058 4.282 4.340 0.000 0.000 0.230 45 R C 2.093 178.423 176.300 0.049 0.000 1.111 45 R CA 1.029 57.129 56.100 -0.001 0.000 0.976 45 R CB -0.175 30.106 30.300 -0.032 0.000 0.870 45 R HN 0.267 nan 8.270 nan 0.000 0.445 46 K N 0.458 120.849 120.400 -0.015 0.000 2.009 46 K HA -0.097 4.223 4.320 0.000 0.000 0.210 46 K C 1.758 178.538 176.600 0.301 0.000 1.049 46 K CA 1.280 57.568 56.287 0.003 0.000 0.929 46 K CB -0.076 32.272 32.500 -0.253 0.000 0.714 46 K HN 0.127 nan 8.250 nan 0.000 0.440 47 N N 1.032 119.846 118.700 0.189 0.000 2.244 47 N HA -0.132 4.608 4.740 0.000 0.000 0.183 47 N C 1.516 177.139 175.510 0.188 0.000 1.016 47 N CA 1.090 54.257 53.050 0.195 0.000 0.866 47 N CB 0.031 38.580 38.487 0.102 0.000 0.980 47 N HN 0.339 nan 8.380 nan 0.000 0.430 48 E N -0.071 120.221 120.200 0.153 0.000 2.072 48 E HA -0.133 4.217 4.350 0.000 0.000 0.191 48 E C 1.612 178.353 176.600 0.235 0.000 0.985 48 E CA 0.611 57.086 56.400 0.124 0.000 0.801 48 E CB -0.192 29.483 29.700 -0.041 0.000 0.750 48 E HN 0.260 nan 8.360 nan 0.000 0.452 49 F N 1.429 121.446 119.950 0.113 0.000 2.102 49 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 49 F C 2.132 178.027 175.800 0.159 0.000 1.105 49 F CA 1.043 59.130 58.000 0.145 0.000 1.239 49 F CB -0.166 38.926 39.000 0.154 0.000 0.991 49 F HN -0.006 nan 8.300 nan 0.000 0.474 50 L N 0.792 122.227 121.223 0.353 0.000 2.017 50 L HA -0.052 4.289 4.340 0.000 0.000 0.208 50 L C 2.471 179.398 176.870 0.095 0.000 1.073 50 L CA 2.102 57.031 54.840 0.148 0.000 0.745 50 L CB -1.432 40.745 42.059 0.197 0.000 0.894 50 L HN 0.182 nan 8.230 nan 0.000 0.432 51 A N -0.636 122.276 122.820 0.154 0.000 1.902 51 A HA -0.087 4.234 4.320 0.000 0.000 0.217 51 A C 2.336 180.020 177.584 0.167 0.000 1.181 51 A CA 1.620 53.756 52.037 0.165 0.000 0.623 51 A CB -1.568 17.531 19.000 0.164 0.000 0.818 51 A HN 0.533 nan 8.150 nan 0.000 0.443 52 G N -0.835 108.045 108.800 0.134 0.000 2.421 52 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 52 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 52 G C 1.684 176.544 174.900 -0.066 0.000 1.171 52 G CA 1.046 46.157 45.100 0.019 0.000 0.775 52 G HN 0.435 nan 8.290 nan 0.000 0.543 53 R N -0.360 120.033 120.500 -0.178 0.000 2.092 53 R HA 0.091 4.432 4.340 0.000 0.000 0.231 53 R C 2.106 178.369 176.300 -0.061 0.000 1.119 53 R CA 0.621 56.593 56.100 -0.214 0.000 0.970 53 R CB -1.056 29.008 30.300 -0.394 0.000 0.864 53 R HN 0.453 nan 8.270 nan 0.000 0.440 54 F N 0.609 120.478 119.950 -0.135 0.000 2.102 54 F HA -0.159 4.368 4.527 0.000 0.000 0.298 54 F C 2.032 177.861 175.800 0.048 0.000 1.105 54 F CA 1.571 59.531 58.000 -0.068 0.000 1.239 54 F CB -0.353 38.620 39.000 -0.044 0.000 0.991 54 F HN 0.060 nan 8.300 nan 0.000 0.474 55 A N 0.416 123.335 122.820 0.164 0.000 1.902 55 A HA -0.083 4.237 4.320 0.000 0.000 0.217 55 A C 2.378 179.956 177.584 -0.010 0.000 1.181 55 A CA 1.748 53.828 52.037 0.072 0.000 0.623 55 A CB -1.569 17.484 19.000 0.089 0.000 0.818 55 A HN 0.516 nan 8.150 nan 0.000 0.443 56 A N -0.179 122.631 122.820 -0.017 0.000 1.902 56 A HA -0.159 4.161 4.320 0.000 0.000 0.217 56 A C 2.121 179.718 177.584 0.022 0.000 1.181 56 A CA 1.786 53.819 52.037 -0.007 0.000 0.623 56 A CB -0.394 18.581 19.000 -0.043 0.000 0.818 56 A HN 0.550 nan 8.150 nan 0.000 0.443 57 K N -0.602 119.795 120.400 -0.006 0.000 2.103 57 K HA -0.077 4.243 4.320 0.000 0.000 0.204 57 K C 1.899 178.512 176.600 0.022 0.000 1.052 57 K CA 1.114 57.428 56.287 0.046 0.000 0.945 57 K CB -0.099 32.484 32.500 0.140 0.000 0.722 57 K HN 0.378 nan 8.250 nan 0.000 0.443 58 E N 0.902 121.042 120.200 -0.100 0.000 2.072 58 E HA -0.146 4.204 4.350 0.000 0.000 0.191 58 E C 2.078 178.654 176.600 -0.040 0.000 0.985 58 E CA 1.138 57.453 56.400 -0.140 0.000 0.801 58 E CB -0.181 29.371 29.700 -0.246 0.000 0.750 58 E HN 0.282 nan 8.360 nan 0.000 0.452 59 A N 0.861 123.680 122.820 -0.002 0.000 1.902 59 A HA -0.181 4.139 4.320 0.000 0.000 0.217 59 A C 2.096 179.706 177.584 0.042 0.000 1.181 59 A CA 1.306 53.356 52.037 0.022 0.000 0.623 59 A CB -0.853 18.169 19.000 0.037 0.000 0.818 59 A HN 0.294 nan 8.150 nan 0.000 0.443 60 F N 1.978 121.913 119.950 -0.026 0.000 2.134 60 F HA -0.210 4.317 4.527 0.001 0.000 0.299 60 F C 2.731 178.547 175.800 0.027 0.000 1.097 60 F CA 2.066 60.063 58.000 -0.005 0.000 1.264 60 F CB -0.307 38.662 39.000 -0.052 0.000 1.001 60 F HN 0.321 nan 8.300 nan 0.000 0.479 61 S N -0.202 115.511 115.700 0.022 0.000 2.399 61 S HA -0.201 4.269 4.470 0.000 0.000 0.231 61 S C 1.936 176.509 174.600 -0.043 0.000 1.022 61 S CA 1.219 59.408 58.200 -0.018 0.000 0.983 61 S CB -0.642 62.534 63.200 -0.040 0.000 0.803 61 S HN 0.534 nan 8.310 nan 0.000 0.480 62 K N 1.302 121.665 120.400 -0.062 0.000 2.103 62 K HA 0.208 4.528 4.320 0.000 0.000 0.204 62 K C 2.567 179.121 176.600 -0.076 0.000 1.052 62 K CA 0.966 57.219 56.287 -0.055 0.000 0.945 62 K CB -0.438 32.038 32.500 -0.040 0.000 0.722 62 K HN 0.484 nan 8.250 nan 0.000 0.443 63 A N 0.996 123.749 122.820 -0.112 0.000 1.930 63 A HA -0.147 4.173 4.320 0.000 0.000 0.217 63 A C 1.905 179.454 177.584 -0.058 0.000 1.175 63 A CA 0.995 52.973 52.037 -0.098 0.000 0.627 63 A CB -0.596 18.334 19.000 -0.116 0.000 0.815 63 A HN 0.306 nan 8.150 nan 0.000 0.443 64 F N 0.440 120.177 119.950 -0.355 0.000 2.365 64 F HA 0.171 4.699 4.527 0.001 0.000 0.300 64 F C 1.797 177.589 175.800 -0.013 0.000 1.090 64 F CA 1.227 59.099 58.000 -0.212 0.000 1.408 64 F CB -0.153 38.590 39.000 -0.427 0.000 1.060 64 F HN 0.422 nan 8.300 nan 0.000 0.534 65 G N -0.832 107.918 108.800 -0.083 0.000 2.157 65 G HA2 -0.336 3.624 3.960 0.000 0.000 0.239 65 G HA3 -0.336 3.624 3.960 0.000 0.000 0.239 65 G C 0.968 175.812 174.900 -0.093 0.000 0.982 65 G CA 0.878 45.893 45.100 -0.142 0.000 0.650 65 G HN 0.624 nan 8.290 nan 0.000 0.527 66 T N -2.403 112.154 114.554 0.005 0.000 2.955 66 T HA 0.547 4.897 4.350 0.000 0.000 0.251 66 T C 1.929 176.645 174.700 0.027 0.000 1.002 66 T CA 1.415 63.538 62.100 0.038 0.000 0.970 66 T CB 1.030 69.989 68.868 0.152 0.000 1.091 66 T HN 2.316 nan 8.240 nan 0.000 0.495 67 G N 1.972 110.785 108.800 0.021 0.000 2.829 67 G HA2 -0.044 3.916 3.960 0.000 0.000 0.628 67 G HA3 -0.044 3.916 3.960 0.000 0.000 0.628 67 G C -0.682 174.176 174.900 -0.070 0.000 1.412 67 G CA -0.543 44.538 45.100 -0.032 0.000 0.864 67 G HN 0.459 nan 8.290 nan 0.000 0.544 68 I N 2.243 122.710 120.570 -0.171 0.000 2.441 68 I HA 0.585 4.755 4.170 0.000 0.000 0.287 68 I C 1.354 177.367 176.117 -0.174 0.000 1.049 68 I CA 1.576 62.694 61.300 -0.303 0.000 1.381 68 I CB -0.062 37.536 38.000 -0.668 0.000 1.409 68 I HN 1.639 nan 8.210 nan 0.000 0.523 69 G N 4.413 113.132 108.800 -0.135 0.000 2.512 69 G HA2 0.246 4.207 3.960 0.000 0.000 0.181 69 G HA3 0.246 4.207 3.960 0.000 0.000 0.181 69 G C 0.724 175.604 174.900 -0.033 0.000 1.173 69 G CA 0.076 45.139 45.100 -0.061 0.000 0.988 69 G HN 0.484 nan 8.290 nan 0.000 0.485 70 R N -0.211 120.285 120.500 -0.007 0.000 2.127 70 R HA 0.017 4.358 4.340 0.000 0.000 0.238 70 R C 2.307 178.616 176.300 0.015 0.000 1.134 70 R CA 2.719 58.822 56.100 0.005 0.000 0.975 70 R CB -1.350 28.957 30.300 0.011 0.000 0.865 70 R HN 0.684 nan 8.270 nan 0.000 0.447 71 Q N -1.801 118.018 119.800 0.032 0.000 2.402 71 Q HA 0.303 4.643 4.340 0.000 0.000 0.206 71 Q C -0.439 175.606 176.000 0.076 0.000 0.919 71 Q CA 0.244 56.093 55.803 0.077 0.000 0.923 71 Q CB 0.591 29.405 28.738 0.126 0.000 1.048 71 Q HN 0.400 nan 8.270 nan 0.000 0.515 72 L N -0.253 120.976 121.223 0.010 0.000 2.543 72 L HA 0.400 4.740 4.340 0.000 0.000 0.265 72 L C -1.303 175.486 176.870 -0.134 0.000 0.945 72 L CA -0.310 54.492 54.840 -0.063 0.000 0.869 72 L CB 2.335 44.364 42.059 -0.049 0.000 1.294 72 L HN -0.166 nan 8.230 nan 0.000 0.405 73 S N 2.918 118.535 115.700 -0.137 0.000 2.638 73 S HA 0.519 4.989 4.470 0.000 0.000 0.298 73 S C 0.916 175.418 174.600 -0.163 0.000 1.111 73 S CA -0.363 57.746 58.200 -0.151 0.000 1.027 73 S CB 0.692 63.857 63.200 -0.059 0.000 1.064 73 S HN 0.498 nan 8.310 nan 0.000 0.525 74 F N 1.479 121.379 119.950 -0.084 0.000 2.269 74 F HA -0.022 4.505 4.527 -0.000 0.000 0.301 74 F C 2.539 178.259 175.800 -0.132 0.000 1.082 74 F CA 0.967 58.896 58.000 -0.118 0.000 1.360 74 F CB -0.123 38.805 39.000 -0.120 0.000 1.041 74 F HN 0.537 nan 8.300 nan 0.000 0.512 75 Q N -0.243 119.598 119.800 0.068 0.000 2.488 75 Q HA -0.093 4.248 4.340 0.000 0.000 0.211 75 Q C 0.957 176.919 176.000 -0.063 0.000 0.967 75 Q CA 0.783 56.581 55.803 -0.007 0.000 0.926 75 Q CB -0.356 28.379 28.738 -0.004 0.000 0.992 75 Q HN 0.438 nan 8.270 nan 0.000 0.506 76 D N -0.008 120.334 120.400 -0.096 0.000 2.340 76 D HA 0.136 4.777 4.640 0.000 0.000 0.220 76 D C 0.267 176.427 176.300 -0.234 0.000 1.039 76 D CA 0.294 54.204 54.000 -0.150 0.000 0.866 76 D CB 0.713 41.413 40.800 -0.166 0.000 0.913 76 D HN 0.239 nan 8.370 nan 0.000 0.523 77 I N 0.369 120.804 120.570 -0.226 0.000 2.545 77 I HA 0.315 4.485 4.170 0.000 0.000 0.292 77 I C -0.275 175.703 176.117 -0.233 0.000 1.040 77 I CA -0.810 60.291 61.300 -0.331 0.000 1.068 77 I CB 2.790 40.560 38.000 -0.382 0.000 1.251 77 I HN -0.323 nan 8.210 nan 0.000 0.424 78 E N 5.357 125.403 120.200 -0.256 0.000 2.275 78 E HA 0.550 4.900 4.350 0.000 0.000 0.270 78 E C -1.730 174.723 176.600 -0.246 0.000 0.882 78 E CA -0.739 55.539 56.400 -0.204 0.000 0.758 78 E CB 2.118 31.720 29.700 -0.163 0.000 1.195 78 E HN 0.409 nan 8.360 nan 0.000 0.419 79 I N 3.836 124.270 120.570 -0.228 0.000 2.353 79 I HA 0.394 4.564 4.170 0.000 0.000 0.293 79 I C 0.270 176.202 176.117 -0.309 0.000 0.992 79 I CA -0.074 61.065 61.300 -0.269 0.000 1.268 79 I CB 1.214 39.085 38.000 -0.215 0.000 1.387 79 I HN 0.479 nan 8.210 nan 0.000 0.478 80 R N 4.679 124.846 120.500 -0.556 0.000 2.912 80 R HA 0.720 5.060 4.340 0.000 0.000 0.262 80 R C -0.864 175.128 176.300 -0.514 0.000 1.057 80 R CA -1.229 54.519 56.100 -0.588 0.000 0.981 80 R CB 2.093 31.865 30.300 -0.880 0.000 1.201 80 R HN 0.396 nan 8.270 nan 0.000 0.484 81 K N 1.145 121.461 120.400 -0.139 0.000 2.378 81 K HA 0.186 4.506 4.320 0.000 0.000 0.252 81 K C -1.058 175.720 176.600 0.297 0.000 0.931 81 K CA -0.852 55.499 56.287 0.107 0.000 0.794 81 K CB 1.776 34.325 32.500 0.082 0.000 1.181 81 K HN 0.613 nan 8.250 nan 0.000 0.425 82 D N 0.940 121.539 120.400 0.333 0.000 2.447 82 D HA -0.080 4.560 4.640 0.000 0.000 0.265 82 D C 1.172 177.542 176.300 0.118 0.000 1.250 82 D CA -0.190 53.933 54.000 0.206 0.000 1.046 82 D CB 0.500 41.349 40.800 0.081 0.000 1.095 82 D HN 0.394 nan 8.370 nan 0.000 0.555 83 Q N -0.115 119.727 119.800 0.071 0.000 2.234 83 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 83 Q C 0.621 176.651 176.000 0.050 0.000 0.980 83 Q CA 1.281 57.115 55.803 0.052 0.000 0.869 83 Q CB -0.797 27.960 28.738 0.032 0.000 0.912 83 Q HN 0.473 nan 8.270 nan 0.000 0.436 84 N N 0.531 119.263 118.700 0.053 0.000 2.412 84 N HA 0.078 4.818 4.740 0.000 0.000 0.184 84 N C 0.804 176.351 175.510 0.061 0.000 1.101 84 N CA 1.063 54.143 53.050 0.050 0.000 0.881 84 N CB 0.752 39.265 38.487 0.044 0.000 0.969 84 N HN 0.581 nan 8.380 nan 0.000 0.459 85 G N 0.904 109.751 108.800 0.077 0.000 2.157 85 G HA2 -0.288 3.672 3.960 0.000 0.000 0.239 85 G HA3 -0.288 3.672 3.960 0.000 0.000 0.239 85 G C 0.152 175.110 174.900 0.095 0.000 0.982 85 G CA 0.165 45.315 45.100 0.083 0.000 0.650 85 G HN 0.369 nan 8.290 nan 0.000 0.527 86 K N 2.253 122.718 120.400 0.108 0.000 2.339 86 K HA 0.514 4.834 4.320 0.000 0.000 0.286 86 K C -1.694 175.006 176.600 0.167 0.000 1.050 86 K CA -2.110 54.249 56.287 0.120 0.000 0.956 86 K CB 0.936 33.502 32.500 0.110 0.000 0.990 86 K HN 0.172 nan 8.250 nan 0.000 0.475 87 P HA 0.126 nan 4.420 nan 0.000 0.274 87 P C -1.364 176.039 177.300 0.171 0.000 1.231 87 P CA -0.152 62.998 63.100 0.083 0.000 0.790 87 P CB 0.287 31.998 31.700 0.019 0.000 0.951 88 Y N -0.954 119.342 120.300 -0.006 0.000 2.581 88 Y HA 0.691 5.241 4.550 -0.000 0.000 0.337 88 Y C -1.192 174.675 175.900 -0.056 0.000 1.108 88 Y CA -1.466 56.621 58.100 -0.023 0.000 1.033 88 Y CB 0.823 39.269 38.460 -0.022 0.000 1.318 88 Y HN 0.122 nan 8.280 nan 0.000 0.459 89 I N 4.253 124.844 120.570 0.035 0.000 2.460 89 I HA 0.536 4.706 4.170 0.000 0.000 0.298 89 I C -0.424 175.647 176.117 -0.076 0.000 0.989 89 I CA -1.135 60.090 61.300 -0.125 0.000 1.173 89 I CB 1.796 39.696 38.000 -0.168 0.000 1.338 89 I HN 0.731 nan 8.210 nan 0.000 0.456 90 I N 4.165 124.632 120.570 -0.172 0.000 2.608 90 I HA 0.807 4.977 4.170 0.000 0.000 0.295 90 I C -0.510 175.461 176.117 -0.244 0.000 1.049 90 I CA -0.354 60.871 61.300 -0.125 0.000 1.063 90 I CB 1.848 39.815 38.000 -0.057 0.000 1.248 90 I HN 0.736 nan 8.210 nan 0.000 0.424 91 C N 1.470 120.628 119.300 -0.236 0.000 3.323 91 C HA 0.656 5.117 4.460 0.000 0.000 0.324 91 C C 1.428 176.306 174.990 -0.187 0.000 1.428 91 C CA 0.254 59.090 59.018 -0.303 0.000 1.368 91 C CB 1.397 28.813 27.740 -0.541 0.000 1.731 91 C HN 0.965 nan 8.230 nan 0.000 0.455 92 T N -2.223 112.222 114.554 -0.181 0.000 3.129 92 T HA 0.125 4.475 4.350 0.000 0.000 0.251 92 T C 1.011 175.656 174.700 -0.092 0.000 1.117 92 T CA 0.811 62.842 62.100 -0.115 0.000 1.034 92 T CB -0.288 68.519 68.868 -0.101 0.000 0.968 92 T HN 0.661 nan 8.240 nan 0.000 0.526 93 K N 0.490 120.820 120.400 -0.117 0.000 2.276 93 K HA 0.443 4.763 4.320 0.000 0.000 0.198 93 K C 0.280 176.889 176.600 0.015 0.000 1.052 93 K CA 0.316 56.570 56.287 -0.056 0.000 0.984 93 K CB 0.228 32.607 32.500 -0.202 0.000 0.836 93 K HN 0.580 nan 8.250 nan 0.000 0.490 94 L N -4.484 116.740 121.223 0.002 0.000 2.765 94 L HA 0.537 4.878 4.340 0.000 0.000 0.263 94 L C -0.159 176.707 176.870 -0.006 0.000 1.068 94 L CA -1.051 53.797 54.840 0.013 0.000 0.903 94 L CB 1.412 43.495 42.059 0.040 0.000 1.512 94 L HN -0.272 nan 8.230 nan 0.000 0.404 95 S N -0.122 115.573 115.700 -0.008 0.000 2.562 95 S HA 0.395 4.865 4.470 0.000 0.000 0.281 95 S C -1.643 172.945 174.600 -0.021 0.000 1.333 95 S CA -0.484 57.707 58.200 -0.015 0.000 1.052 95 S CB 0.687 63.878 63.200 -0.014 0.000 0.884 95 S HN 0.656 nan 8.310 nan 0.000 0.506 96 P HA -0.046 nan 4.420 nan 0.000 0.218 96 P C 1.209 178.465 177.300 -0.072 0.000 1.148 96 P CA 1.411 64.497 63.100 -0.024 0.000 0.822 96 P CB -0.029 31.673 31.700 0.004 0.000 0.784 97 A N -0.151 122.630 122.820 -0.065 0.000 2.070 97 A HA -0.052 4.269 4.320 0.000 0.000 0.220 97 A C 2.126 179.655 177.584 -0.092 0.000 1.159 97 A CA 1.782 53.775 52.037 -0.074 0.000 0.656 97 A CB -1.318 17.664 19.000 -0.031 0.000 0.800 97 A HN 0.227 nan 8.150 nan 0.000 0.453 98 A N -1.052 121.727 122.820 -0.069 0.000 2.275 98 A HA 0.487 4.807 4.320 0.000 0.000 0.212 98 A C 0.489 178.029 177.584 -0.074 0.000 1.201 98 A CA 0.338 52.356 52.037 -0.031 0.000 0.843 98 A CB -0.024 18.979 19.000 0.006 0.000 0.873 98 A HN 0.278 nan 8.150 nan 0.000 0.492 99 V N 1.040 120.832 119.914 -0.202 0.000 2.715 99 V HA 0.456 4.577 4.120 0.000 0.000 0.310 99 V C -0.698 175.122 176.094 -0.458 0.000 1.054 99 V CA -0.814 61.399 62.300 -0.144 0.000 0.928 99 V CB 1.580 33.445 31.823 0.070 0.000 1.007 99 V HN 0.476 nan 8.190 nan 0.000 0.437 100 H N 1.817 120.959 119.070 0.120 0.000 2.806 100 H HA 0.802 5.358 4.556 0.001 0.000 0.367 100 H C -1.154 174.236 175.328 0.103 0.000 1.136 100 H CA -0.460 55.646 56.048 0.098 0.000 1.178 100 H CB 2.604 32.409 29.762 0.071 0.000 1.718 100 H HN 0.512 nan 8.280 nan 0.000 0.540 101 V N 1.111 121.140 119.914 0.191 0.000 3.147 101 V HA 0.596 4.716 4.120 0.000 0.000 0.306 101 V C -1.157 174.999 176.094 0.104 0.000 1.209 101 V CA -0.382 61.997 62.300 0.132 0.000 1.023 101 V CB 2.532 34.414 31.823 0.098 0.000 1.059 101 V HN 0.802 nan 8.190 nan 0.000 0.435 102 S N 4.474 120.216 115.700 0.071 0.000 2.546 102 S HA 0.786 5.257 4.470 0.000 0.000 0.272 102 S C -1.446 173.168 174.600 0.023 0.000 1.140 102 S CA -0.547 57.685 58.200 0.052 0.000 0.920 102 S CB 1.297 64.526 63.200 0.048 0.000 1.083 102 S HN 0.660 nan 8.310 nan 0.000 0.476 103 I N 2.624 123.200 120.570 0.011 0.000 2.608 103 I HA 0.543 4.713 4.170 0.000 0.000 0.295 103 I C -0.024 176.068 176.117 -0.042 0.000 1.049 103 I CA -0.571 60.705 61.300 -0.040 0.000 1.063 103 I CB 2.454 40.426 38.000 -0.046 0.000 1.248 103 I HN 0.568 nan 8.210 nan 0.000 0.424 104 T N 3.568 118.046 114.554 -0.127 0.000 2.883 104 T HA 0.565 4.915 4.350 0.000 0.000 0.296 104 T C -1.316 173.249 174.700 -0.225 0.000 1.117 104 T CA -0.418 61.642 62.100 -0.067 0.000 1.006 104 T CB 1.430 70.297 68.868 -0.002 0.000 1.191 104 T HN 0.561 nan 8.240 nan 0.000 0.508 105 H N 0.356 119.468 119.070 0.070 0.000 2.961 105 H HA 0.584 5.140 4.556 0.000 0.000 0.371 105 H C -0.374 175.008 175.328 0.089 0.000 1.190 105 H CA -0.563 55.537 56.048 0.085 0.000 1.138 105 H CB 2.173 31.978 29.762 0.071 0.000 1.816 105 H HN 0.866 nan 8.280 nan 0.000 0.551 106 T N -2.694 112.009 114.554 0.249 0.000 2.742 106 T HA 0.241 4.591 4.350 0.000 0.000 0.282 106 T C 1.108 175.894 174.700 0.144 0.000 1.025 106 T CA -0.997 61.212 62.100 0.181 0.000 1.020 106 T CB 2.583 71.577 68.868 0.209 0.000 1.317 106 T HN 0.569 nan 8.240 nan 0.000 0.538 107 K N -0.092 120.363 120.400 0.092 0.000 2.103 107 K HA -0.098 4.222 4.320 0.000 0.000 0.207 107 K C 1.359 177.952 176.600 -0.012 0.000 1.048 107 K CA 1.563 57.873 56.287 0.038 0.000 0.930 107 K CB 0.033 32.548 32.500 0.024 0.000 0.716 107 K HN 0.565 nan 8.250 nan 0.000 0.444 108 E N -1.125 119.037 120.200 -0.064 0.000 2.473 108 E HA 0.073 4.424 4.350 0.000 0.000 0.204 108 E C -0.425 175.848 176.600 -0.545 0.000 0.994 108 E CA 0.209 56.416 56.400 -0.323 0.000 0.945 108 E CB 0.515 29.915 29.700 -0.501 0.000 0.990 108 E HN 0.196 nan 8.360 nan 0.000 0.493 109 Y N -0.159 120.185 120.300 0.074 0.000 2.605 109 Y HA 0.637 5.187 4.550 0.000 0.000 0.343 109 Y C -0.205 175.748 175.900 0.088 0.000 1.036 109 Y CA -1.284 56.859 58.100 0.071 0.000 1.065 109 Y CB 1.786 40.274 38.460 0.047 0.000 1.288 109 Y HN -0.177 nan 8.280 nan 0.000 0.481 110 A N 0.908 123.865 122.820 0.230 0.000 2.386 110 A HA 0.981 5.301 4.320 0.000 0.000 0.311 110 A C -1.351 176.245 177.584 0.019 0.000 1.068 110 A CA -0.291 51.754 52.037 0.013 0.000 0.743 110 A CB 1.189 20.207 19.000 0.030 0.000 1.258 110 A HN 1.051 nan 8.150 nan 0.000 0.429 111 A N 0.249 123.015 122.820 -0.091 0.000 2.587 111 A HA 1.017 5.337 4.320 0.000 0.000 0.293 111 A C -0.499 177.050 177.584 -0.058 0.000 1.087 111 A CA -0.009 52.009 52.037 -0.032 0.000 0.692 111 A CB 1.427 20.416 19.000 -0.019 0.000 1.291 111 A HN 2.654 nan 8.150 nan 0.000 0.407 112 A N 0.449 123.258 122.820 -0.019 0.000 2.612 112 A HA 0.804 5.124 4.320 0.000 0.000 0.293 112 A C -1.151 176.440 177.584 0.011 0.000 1.075 112 A CA -0.162 51.868 52.037 -0.010 0.000 0.680 112 A CB 1.384 20.378 19.000 -0.010 0.000 1.279 112 A HN 1.636 nan 8.150 nan 0.000 0.411 113 Q N 0.111 119.926 119.800 0.025 0.000 2.416 113 Q HA 0.831 5.172 4.340 0.000 0.000 0.281 113 Q C -1.804 174.235 176.000 0.065 0.000 1.067 113 Q CA -0.951 54.873 55.803 0.035 0.000 0.809 113 Q CB 2.315 31.069 28.738 0.027 0.000 1.418 113 Q HN 0.636 nan 8.270 nan 0.000 0.411 114 V N 1.363 121.320 119.914 0.072 0.000 2.925 114 V HA 0.605 4.726 4.120 0.000 0.000 0.311 114 V C -1.047 175.108 176.094 0.101 0.000 1.104 114 V CA -0.721 61.647 62.300 0.114 0.000 0.954 114 V CB 2.336 34.247 31.823 0.147 0.000 1.022 114 V HN 0.711 nan 8.190 nan 0.000 0.427 115 V N 5.097 125.102 119.914 0.152 0.000 2.531 115 V HA 0.555 4.676 4.120 0.000 0.000 0.301 115 V C -0.601 175.616 176.094 0.204 0.000 1.034 115 V CA -0.389 62.001 62.300 0.150 0.000 0.865 115 V CB 1.942 33.849 31.823 0.141 0.000 0.995 115 V HN 0.677 nan 8.190 nan 0.000 0.424 116 I N 4.061 124.733 120.570 0.169 0.000 2.362 116 I HA 0.444 4.615 4.170 0.000 0.000 0.289 116 I C 0.331 176.567 176.117 0.198 0.000 0.994 116 I CA -0.422 60.985 61.300 0.179 0.000 1.158 116 I CB 1.689 39.788 38.000 0.165 0.000 1.315 116 I HN 0.623 nan 8.210 nan 0.000 0.451 117 E N 5.738 126.045 120.200 0.178 0.000 2.312 117 E HA 0.433 4.784 4.350 0.000 0.000 0.259 117 E C -0.278 176.403 176.600 0.135 0.000 1.122 117 E CA -0.803 55.692 56.400 0.158 0.000 0.922 117 E CB 1.315 31.110 29.700 0.158 0.000 1.109 117 E HN 0.449 nan 8.360 nan 0.000 0.442 118 R N 0.000 120.575 120.500 0.124 0.000 2.786 118 R HA 0.000 4.340 4.340 0.000 0.000 0.208 118 R CA 0.000 56.167 56.100 0.111 0.000 0.921 118 R CB 0.000 30.366 30.300 0.110 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535