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 2bgv_1_X DATA FIRST_RESID 2 DATA SEQUENCE EGDAAKGEKE FNKCKACHMV QAPDGTDIVK GGKTGPNLYG VVGRKIASVE DATA SEQUENCE GFKYGDGILE VAEKNPDMVW SEADLIEYVT DPKPWLVEKT GDSAAKTKMT DATA SEQUENCE FKLGKNQADV VAFLAQHSPD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.606 176.600 0.010 0.000 1.382 2 E CA 0.000 56.404 56.400 0.007 0.000 0.976 2 E CB 0.000 29.707 29.700 0.012 0.000 0.812 3 G N 0.920 109.727 108.800 0.013 0.000 2.621 3 G HA2 0.253 4.213 3.960 -0.000 0.000 0.271 3 G HA3 0.253 4.213 3.960 -0.000 0.000 0.271 3 G C -0.615 174.297 174.900 0.019 0.000 1.236 3 G CA 0.318 45.429 45.100 0.019 0.000 0.958 3 G HN 0.115 nan 8.290 nan 0.000 0.512 4 D N -0.938 119.477 120.400 0.025 0.000 2.414 4 D HA 0.487 5.127 4.640 -0.000 0.000 0.232 4 D C 1.067 177.393 176.300 0.043 0.000 1.070 4 D CA -0.014 54.000 54.000 0.025 0.000 0.839 4 D CB 1.259 42.070 40.800 0.017 0.000 1.079 4 D HN 0.316 nan 8.370 nan 0.000 0.521 5 A N 3.750 126.604 122.820 0.055 0.000 2.019 5 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 5 A C 2.063 179.703 177.584 0.094 0.000 1.164 5 A CA 1.743 53.850 52.037 0.116 0.000 0.644 5 A CB -0.547 18.518 19.000 0.108 0.000 0.805 5 A HN 0.655 nan 8.150 nan 0.000 0.449 6 A N -0.003 122.842 122.820 0.042 0.000 1.898 6 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 6 A C 2.066 179.632 177.584 -0.029 0.000 1.181 6 A CA 2.149 54.191 52.037 0.008 0.000 0.620 6 A CB -0.364 18.642 19.000 0.009 0.000 0.819 6 A HN 0.445 nan 8.150 nan 0.000 0.442 7 K N 0.123 120.514 120.400 -0.014 0.000 2.097 7 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 7 K C 1.879 178.456 176.600 -0.040 0.000 1.050 7 K CA 1.690 57.964 56.287 -0.022 0.000 0.938 7 K CB -0.974 31.524 32.500 -0.003 0.000 0.718 7 K HN 0.281 nan 8.250 nan 0.000 0.442 8 G N 0.684 109.474 108.800 -0.016 0.000 2.469 8 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 8 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 8 G C 1.508 176.262 174.900 -0.244 0.000 1.150 8 G CA 1.082 46.179 45.100 -0.004 0.000 0.763 8 G HN 0.571 nan 8.290 nan 0.000 0.561 9 E N 0.127 120.019 120.200 -0.513 0.000 2.085 9 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 9 E C 2.353 178.688 176.600 -0.441 0.000 0.994 9 E CA 1.348 57.146 56.400 -1.003 0.000 0.801 9 E CB -0.150 29.148 29.700 -0.671 0.000 0.743 9 E HN 0.484 nan 8.360 nan 0.000 0.453 10 K N 0.153 120.423 120.400 -0.217 0.000 2.057 10 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 10 K C 2.037 178.598 176.600 -0.065 0.000 1.050 10 K CA 1.240 57.461 56.287 -0.109 0.000 0.935 10 K CB 0.119 32.578 32.500 -0.068 0.000 0.715 10 K HN 0.031 nan 8.250 nan 0.000 0.439 11 E N 0.037 120.208 120.200 -0.049 0.000 2.204 11 E HA -0.177 4.172 4.350 -0.000 0.000 0.194 11 E C 1.589 178.189 176.600 -0.000 0.000 0.989 11 E CA 0.667 57.062 56.400 -0.009 0.000 0.824 11 E CB -0.156 29.554 29.700 0.016 0.000 0.756 11 E HN 0.319 nan 8.360 nan 0.000 0.477 12 F N 2.330 122.189 119.950 -0.152 0.000 2.408 12 F HA -0.126 4.400 4.527 -0.001 0.000 0.300 12 F C 1.577 177.320 175.800 -0.095 0.000 1.090 12 F CA 0.700 58.631 58.000 -0.116 0.000 1.427 12 F CB -0.028 38.874 39.000 -0.162 0.000 1.070 12 F HN -0.043 nan 8.300 nan 0.000 0.549 13 N N 0.923 119.589 118.700 -0.057 0.000 2.192 13 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 13 N C 1.593 176.988 175.510 -0.192 0.000 1.013 13 N CA 1.397 54.390 53.050 -0.095 0.000 0.863 13 N CB -0.316 38.143 38.487 -0.046 0.000 0.990 13 N HN 0.383 nan 8.380 nan 0.000 0.430 14 K N -0.522 119.752 120.400 -0.210 0.000 2.288 14 K HA 0.068 4.387 4.320 -0.000 0.000 0.201 14 K C 1.519 177.788 176.600 -0.552 0.000 1.048 14 K CA 0.655 56.797 56.287 -0.242 0.000 0.956 14 K CB 0.145 32.618 32.500 -0.045 0.000 0.746 14 K HN 0.257 nan 8.250 nan 0.000 0.461 15 C N 0.935 119.816 119.300 -0.698 0.000 2.735 15 C HA 0.080 4.540 4.460 -0.000 0.000 0.271 15 C C 1.950 176.570 174.990 -0.617 0.000 1.281 15 C CA -0.246 58.283 59.018 -0.816 0.000 1.719 15 C CB -0.405 26.603 27.740 -1.221 0.000 2.024 15 C HN 0.473 nan 8.230 nan 0.000 0.566 16 K N 2.099 122.185 120.400 -0.524 0.000 2.432 16 K HA 0.175 4.495 4.320 -0.000 0.000 0.196 16 K C 1.861 178.380 176.600 -0.134 0.000 1.038 16 K CA 1.189 57.340 56.287 -0.228 0.000 0.986 16 K CB -0.217 32.258 32.500 -0.041 0.000 0.782 16 K HN 0.290 nan 8.250 nan 0.000 0.485 17 A N 1.076 123.785 122.820 -0.184 0.000 1.978 17 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 17 A C 1.937 179.437 177.584 -0.139 0.000 1.170 17 A CA 1.546 53.501 52.037 -0.137 0.000 0.636 17 A CB -0.602 18.312 19.000 -0.143 0.000 0.810 17 A HN 0.587 nan 8.150 nan 0.000 0.448 18 C N -2.310 116.868 119.300 -0.203 0.000 3.364 18 C HA 0.367 4.827 4.460 -0.000 0.000 0.340 18 C C 0.420 175.193 174.990 -0.362 0.000 1.336 18 C CA -0.619 58.229 59.018 -0.285 0.000 1.778 18 C CB -0.618 26.885 27.740 -0.396 0.000 2.398 18 C HN 0.557 nan 8.230 nan 0.000 0.667 19 H N 0.877 119.900 119.070 -0.079 0.000 2.717 19 H HA 0.529 5.084 4.556 -0.001 0.000 0.366 19 H C -0.483 174.925 175.328 0.133 0.000 1.132 19 H CA -0.070 55.988 56.048 0.016 0.000 1.180 19 H CB 1.524 31.316 29.762 0.049 0.000 1.678 19 H HN 0.357 nan 8.280 nan 0.000 0.537 20 M N 0.317 120.077 119.600 0.267 0.000 2.706 20 M HA 0.672 5.152 4.480 -0.000 0.000 0.304 20 M C -1.088 175.329 176.300 0.196 0.000 1.217 20 M CA -1.123 54.313 55.300 0.227 0.000 0.922 20 M CB 1.747 34.416 32.600 0.115 0.000 1.637 20 M HN 0.108 nan 8.290 nan 0.000 0.492 21 V N 1.553 121.524 119.914 0.096 0.000 2.340 21 V HA 0.400 4.520 4.120 -0.000 0.000 0.277 21 V C -0.884 175.228 176.094 0.031 0.000 1.017 21 V CA -0.327 61.980 62.300 0.013 0.000 0.820 21 V CB 0.912 32.611 31.823 -0.208 0.000 1.028 21 V HN 0.915 nan 8.190 nan 0.000 0.436 22 Q N 3.172 122.989 119.800 0.029 0.000 2.304 22 Q HA 0.769 5.109 4.340 -0.000 0.000 0.270 22 Q C -0.274 175.505 176.000 -0.369 0.000 1.035 22 Q CA -0.502 55.239 55.803 -0.103 0.000 0.781 22 Q CB 2.288 30.988 28.738 -0.063 0.000 1.261 22 Q HN 0.825 nan 8.270 nan 0.000 0.444 23 A N 4.509 126.966 122.820 -0.605 0.000 2.346 23 A HA 0.347 4.667 4.320 -0.000 0.000 0.252 23 A C -1.831 175.438 177.584 -0.524 0.000 1.089 23 A CA -1.048 50.339 52.037 -1.084 0.000 0.797 23 A CB -0.163 18.379 19.000 -0.764 0.000 1.047 23 A HN 0.745 nan 8.150 nan 0.000 0.494 24 P HA -0.144 nan 4.420 nan 0.000 0.219 24 P C 0.473 177.691 177.300 -0.137 0.000 1.146 24 P CA 1.619 64.600 63.100 -0.198 0.000 0.808 24 P CB -0.019 31.607 31.700 -0.123 0.000 0.779 25 D N -1.848 118.465 120.400 -0.145 0.000 2.349 25 D HA 0.069 4.708 4.640 -0.000 0.000 0.224 25 D C 1.400 177.648 176.300 -0.087 0.000 1.029 25 D CA 0.648 54.593 54.000 -0.092 0.000 0.879 25 D CB -0.866 39.891 40.800 -0.072 0.000 0.906 25 D HN 0.242 nan 8.370 nan 0.000 0.528 26 G N -0.520 108.212 108.800 -0.114 0.000 2.176 26 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.232 26 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.232 26 G C 0.343 175.192 174.900 -0.086 0.000 0.986 26 G CA 0.152 45.200 45.100 -0.087 0.000 0.643 26 G HN 0.421 nan 8.290 nan 0.000 0.522 27 T N 2.537 117.026 114.554 -0.109 0.000 2.817 27 T HA 0.384 4.734 4.350 -0.000 0.000 0.295 27 T C -0.153 174.493 174.700 -0.089 0.000 0.958 27 T CA 0.150 62.199 62.100 -0.085 0.000 1.157 27 T CB 0.925 69.746 68.868 -0.079 0.000 0.898 27 T HN 0.206 nan 8.240 nan 0.000 0.536 28 D N 3.869 124.237 120.400 -0.053 0.000 2.336 28 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 28 D C 1.078 177.354 176.300 -0.041 0.000 1.213 28 D CA -0.426 53.550 54.000 -0.039 0.000 0.870 28 D CB 0.899 41.689 40.800 -0.016 0.000 1.076 28 D HN 0.277 nan 8.370 nan 0.000 0.483 29 I N 1.461 121.994 120.570 -0.063 0.000 2.296 29 I HA -0.051 4.119 4.170 -0.000 0.000 0.242 29 I C 0.981 177.068 176.117 -0.050 0.000 1.087 29 I CA 0.897 62.129 61.300 -0.113 0.000 1.393 29 I CB -0.160 37.652 38.000 -0.314 0.000 1.093 29 I HN 0.059 nan 8.210 nan 0.000 0.421 30 V N 2.259 122.162 119.914 -0.019 0.000 2.483 30 V HA 0.278 4.398 4.120 -0.000 0.000 0.297 30 V C -0.009 176.136 176.094 0.086 0.000 1.027 30 V CA -1.137 61.200 62.300 0.062 0.000 0.855 30 V CB 2.028 33.929 31.823 0.130 0.000 0.995 30 V HN 0.156 nan 8.190 nan 0.000 0.424 31 K N 2.815 123.259 120.400 0.073 0.000 2.298 31 K HA 0.665 4.984 4.320 -0.000 0.000 0.280 31 K C 0.390 177.044 176.600 0.091 0.000 1.032 31 K CA 0.094 56.419 56.287 0.063 0.000 0.958 31 K CB 1.482 34.004 32.500 0.036 0.000 0.978 31 K HN 0.953 nan 8.250 nan 0.000 0.472 32 G N 0.825 109.675 108.800 0.084 0.000 2.663 32 G HA2 0.509 4.469 3.960 -0.000 0.000 0.299 32 G HA3 0.509 4.469 3.960 -0.000 0.000 0.299 32 G C -0.707 174.216 174.900 0.039 0.000 1.372 32 G CA -0.755 44.392 45.100 0.078 0.000 0.781 32 G HN 0.632 nan 8.290 nan 0.000 0.491 33 G N -1.223 107.581 108.800 0.005 0.000 2.588 33 G HA2 0.486 4.446 3.960 -0.000 0.000 0.278 33 G HA3 0.486 4.446 3.960 -0.000 0.000 0.278 33 G C 0.221 175.111 174.900 -0.017 0.000 1.307 33 G CA -0.386 44.703 45.100 -0.019 0.000 1.016 33 G HN 0.541 nan 8.290 nan 0.000 0.503 34 K N -0.977 119.412 120.400 -0.018 0.000 2.447 34 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 34 K C 1.967 178.585 176.600 0.029 0.000 1.059 34 K CA 0.000 56.294 56.287 0.011 0.000 1.065 34 K CB 0.772 33.289 32.500 0.028 0.000 0.885 34 K HN 0.355 nan 8.250 nan 0.000 0.545 35 T N 0.791 115.327 114.554 -0.030 0.000 2.746 35 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 35 T C 1.116 175.857 174.700 0.067 0.000 1.039 35 T CA 1.384 63.482 62.100 -0.002 0.000 1.142 35 T CB 0.010 68.840 68.868 -0.062 0.000 0.866 35 T HN 0.405 nan 8.240 nan 0.000 0.444 36 G N 1.333 110.004 108.800 -0.215 0.000 2.537 36 G HA2 0.583 4.543 3.960 -0.000 0.000 0.323 36 G HA3 0.583 4.543 3.960 -0.000 0.000 0.323 36 G C -2.995 171.653 174.900 -0.421 0.000 1.207 36 G CA -1.654 43.198 45.100 -0.413 0.000 0.976 36 G HN -0.002 nan 8.290 nan 0.000 0.487 37 P HA 0.073 nan 4.420 nan 0.000 0.272 37 P C -0.094 177.212 177.300 0.010 0.000 1.223 37 P CA -0.716 62.114 63.100 -0.450 0.000 0.784 37 P CB 0.563 31.928 31.700 -0.558 0.000 0.923 38 N N 1.591 120.304 118.700 0.021 0.000 2.357 38 N HA -0.060 4.680 4.740 -0.000 0.000 0.257 38 N C 0.470 176.019 175.510 0.064 0.000 1.250 38 N CA 0.618 53.715 53.050 0.078 0.000 0.862 38 N CB -0.069 38.456 38.487 0.063 0.000 1.066 38 N HN 0.336 nan 8.380 nan 0.000 0.468 39 L N 2.927 124.184 121.223 0.057 0.000 2.693 39 L HA 0.143 4.483 4.340 -0.000 0.000 0.235 39 L C 0.221 177.055 176.870 -0.061 0.000 1.127 39 L CA -0.442 54.371 54.840 -0.044 0.000 0.914 39 L CB -0.304 41.693 42.059 -0.103 0.000 1.193 39 L HN 0.548 nan 8.230 nan 0.000 0.502 40 Y N 1.602 121.836 120.300 -0.111 0.000 2.717 40 Y HA 0.200 4.750 4.550 -0.001 0.000 0.330 40 Y C 1.436 177.291 175.900 -0.075 0.000 1.217 40 Y CA 0.992 59.023 58.100 -0.114 0.000 1.506 40 Y CB 0.575 38.982 38.460 -0.088 0.000 1.268 40 Y HN 0.265 nan 8.280 nan 0.000 0.561 41 G N 3.620 112.218 108.800 -0.336 0.000 2.153 41 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 41 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 41 G C 0.804 175.665 174.900 -0.065 0.000 0.994 41 G CA 0.496 45.509 45.100 -0.145 0.000 0.698 41 G HN 0.917 nan 8.290 nan 0.000 0.521 42 V N -0.132 119.717 119.914 -0.109 0.000 2.548 42 V HA 0.086 4.206 4.120 -0.000 0.000 0.249 42 V C 1.723 177.798 176.094 -0.031 0.000 1.055 42 V CA 1.716 63.970 62.300 -0.076 0.000 1.065 42 V CB 0.071 31.766 31.823 -0.214 0.000 0.681 42 V HN 0.429 nan 8.190 nan 0.000 0.462 43 V N 1.959 121.824 119.914 -0.082 0.000 2.479 43 V HA 0.549 4.669 4.120 -0.000 0.000 0.281 43 V C 1.438 177.545 176.094 0.022 0.000 1.031 43 V CA 0.834 63.120 62.300 -0.022 0.000 1.038 43 V CB -0.275 31.503 31.823 -0.076 0.000 0.981 43 V HN 0.706 nan 8.190 nan 0.000 0.478 44 G N 4.230 113.084 108.800 0.091 0.000 2.176 44 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 44 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 44 G C 0.395 175.336 174.900 0.067 0.000 0.979 44 G CA 0.312 45.450 45.100 0.062 0.000 0.641 44 G HN 0.726 nan 8.290 nan 0.000 0.530 45 R N 0.992 121.563 120.500 0.119 0.000 2.490 45 R HA 0.515 4.855 4.340 -0.000 0.000 0.278 45 R C 0.656 177.000 176.300 0.074 0.000 1.069 45 R CA -0.513 55.656 56.100 0.116 0.000 1.080 45 R CB 0.361 30.766 30.300 0.175 0.000 1.030 45 R HN 0.206 nan 8.270 nan 0.000 0.491 46 K N 3.415 123.820 120.400 0.009 0.000 2.436 46 K HA 0.029 4.349 4.320 -0.000 0.000 0.275 46 K C 0.117 176.626 176.600 -0.152 0.000 0.999 46 K CA -0.262 55.975 56.287 -0.083 0.000 0.980 46 K CB 0.419 32.884 32.500 -0.059 0.000 0.919 46 K HN 0.426 nan 8.250 nan 0.000 0.484 47 I N 2.303 122.656 120.570 -0.362 0.000 2.752 47 I HA -0.126 4.044 4.170 -0.000 0.000 0.289 47 I C 1.011 176.942 176.117 -0.310 0.000 1.197 47 I CA 0.693 61.673 61.300 -0.533 0.000 1.432 47 I CB -0.586 37.057 38.000 -0.595 0.000 1.359 47 I HN 0.897 nan 8.210 nan 0.000 0.571 48 A N 4.982 127.618 122.820 -0.307 0.000 2.610 48 A HA -0.162 4.158 4.320 -0.000 0.000 0.299 48 A C 1.089 178.385 177.584 -0.481 0.000 1.487 48 A CA 1.041 52.549 52.037 -0.881 0.000 0.743 48 A CB -2.063 16.338 19.000 -0.999 0.000 1.070 48 A HN 1.009 nan 8.150 nan 0.000 0.439 49 S N -2.002 113.667 115.700 -0.052 0.000 2.701 49 S HA 0.410 4.880 4.470 -0.000 0.000 0.242 49 S C 0.183 174.914 174.600 0.217 0.000 1.025 49 S CA 0.417 58.666 58.200 0.083 0.000 1.016 49 S CB 0.220 63.442 63.200 0.036 0.000 0.977 49 S HN 1.117 nan 8.310 nan 0.000 0.546 50 V N 3.964 124.103 119.914 0.375 0.000 2.421 50 V HA 0.179 4.299 4.120 -0.000 0.000 0.271 50 V C 0.354 176.631 176.094 0.305 0.000 1.031 50 V CA -0.067 62.414 62.300 0.302 0.000 1.032 50 V CB 0.033 32.005 31.823 0.249 0.000 1.009 50 V HN 0.437 nan 8.190 nan 0.000 0.477 51 E N 3.656 123.973 120.200 0.195 0.000 2.414 51 E HA 0.268 4.618 4.350 -0.000 0.000 0.263 51 E C 1.304 177.992 176.600 0.147 0.000 1.000 51 E CA 1.003 57.498 56.400 0.159 0.000 0.914 51 E CB 0.923 30.685 29.700 0.104 0.000 0.948 51 E HN 0.973 nan 8.360 nan 0.000 0.444 52 G N 2.907 111.782 108.800 0.126 0.000 2.241 52 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 52 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 52 G C 0.073 175.013 174.900 0.066 0.000 0.998 52 G CA 0.080 45.229 45.100 0.081 0.000 0.621 52 G HN 0.455 nan 8.290 nan 0.000 0.519 53 F N 2.456 122.380 119.950 -0.044 0.000 2.410 53 F HA 0.632 5.159 4.527 -0.000 0.000 0.348 53 F C 0.719 176.400 175.800 -0.198 0.000 1.106 53 F CA -0.594 57.286 58.000 -0.199 0.000 1.163 53 F CB 0.836 39.580 39.000 -0.426 0.000 1.129 53 F HN -0.044 nan 8.300 nan 0.000 0.516 54 K N 6.817 126.622 120.400 -0.993 0.000 2.184 54 K HA 0.147 4.467 4.320 -0.000 0.000 0.259 54 K C -1.181 175.120 176.600 -0.498 0.000 1.119 54 K CA -0.169 55.790 56.287 -0.546 0.000 0.991 54 K CB 0.040 32.292 32.500 -0.414 0.000 1.522 54 K HN 0.501 nan 8.250 nan 0.000 0.405 55 Y N 0.396 120.721 120.300 0.041 0.000 2.357 55 Y HA 0.166 4.716 4.550 -0.000 0.000 0.340 55 Y C 1.606 177.590 175.900 0.141 0.000 1.260 55 Y CA 0.021 58.277 58.100 0.261 0.000 1.425 55 Y CB 0.587 39.233 38.460 0.310 0.000 1.326 55 Y HN 0.547 nan 8.280 nan 0.000 0.580 56 G N 0.527 109.552 108.800 0.375 0.000 2.606 56 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.252 56 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.252 56 G C 0.164 175.191 174.900 0.212 0.000 1.206 56 G CA -0.298 44.947 45.100 0.241 0.000 0.861 56 G HN 0.796 nan 8.290 nan 0.000 0.561 57 D N 0.017 120.505 120.400 0.147 0.000 2.178 57 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 57 D C 2.515 178.883 176.300 0.113 0.000 0.974 57 D CA 1.788 55.856 54.000 0.112 0.000 0.841 57 D CB -0.180 40.670 40.800 0.082 0.000 0.953 57 D HN 0.413 nan 8.370 nan 0.000 0.478 58 G N 0.502 109.386 108.800 0.139 0.000 2.433 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 58 G C 1.670 176.665 174.900 0.158 0.000 1.186 58 G CA 0.471 45.657 45.100 0.143 0.000 0.779 58 G HN 0.376 nan 8.290 nan 0.000 0.543 59 I N 0.258 120.957 120.570 0.214 0.000 2.394 59 I HA -0.025 4.145 4.170 -0.000 0.000 0.251 59 I C 2.546 178.698 176.117 0.058 0.000 1.136 59 I CA 0.583 62.001 61.300 0.197 0.000 1.425 59 I CB 0.047 38.200 38.000 0.255 0.000 1.079 59 I HN 0.127 nan 8.210 nan 0.000 0.425 60 L N 0.367 121.627 121.223 0.062 0.000 2.083 60 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 60 L C 2.467 179.339 176.870 0.004 0.000 1.083 60 L CA 1.518 56.366 54.840 0.013 0.000 0.752 60 L CB -0.653 41.442 42.059 0.060 0.000 0.899 60 L HN 0.333 nan 8.230 nan 0.000 0.433 61 E N 0.184 120.398 120.200 0.024 0.000 2.110 61 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 61 E C 2.194 178.777 176.600 -0.029 0.000 0.988 61 E CA 1.267 57.669 56.400 0.002 0.000 0.804 61 E CB 0.165 29.873 29.700 0.013 0.000 0.745 61 E HN 0.261 nan 8.360 nan 0.000 0.458 62 V N 1.156 121.051 119.914 -0.031 0.000 2.343 62 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 62 V C 2.448 178.482 176.094 -0.101 0.000 1.051 62 V CA 1.778 64.026 62.300 -0.086 0.000 1.036 62 V CB -0.735 31.038 31.823 -0.083 0.000 0.654 62 V HN 0.445 nan 8.190 nan 0.000 0.451 63 A N -0.337 122.426 122.820 -0.095 0.000 1.933 63 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 63 A C 2.270 179.806 177.584 -0.080 0.000 1.175 63 A CA 1.955 53.924 52.037 -0.113 0.000 0.628 63 A CB -0.436 18.485 19.000 -0.131 0.000 0.814 63 A HN 0.640 nan 8.150 nan 0.000 0.444 64 E N -0.223 119.943 120.200 -0.057 0.000 2.107 64 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 64 E C 2.028 178.600 176.600 -0.046 0.000 0.982 64 E CA 1.248 57.623 56.400 -0.041 0.000 0.809 64 E CB -0.109 29.576 29.700 -0.025 0.000 0.756 64 E HN 0.597 nan 8.360 nan 0.000 0.459 65 K N -0.101 120.266 120.400 -0.056 0.000 2.217 65 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 65 K C 0.015 176.574 176.600 -0.068 0.000 1.051 65 K CA 0.781 57.032 56.287 -0.060 0.000 0.952 65 K CB 0.231 32.689 32.500 -0.070 0.000 0.736 65 K HN 0.056 nan 8.250 nan 0.000 0.453 66 N N 1.339 119.991 118.700 -0.080 0.000 2.791 66 N HA 0.121 4.861 4.740 -0.000 0.000 0.265 66 N C -2.426 173.034 175.510 -0.083 0.000 1.580 66 N CA -0.982 52.017 53.050 -0.085 0.000 0.809 66 N CB 1.772 40.194 38.487 -0.108 0.000 1.178 66 N HN 0.112 nan 8.380 nan 0.000 0.499 67 P HA -0.050 nan 4.420 nan 0.000 0.225 67 P C 0.249 177.513 177.300 -0.059 0.000 1.148 67 P CA 1.171 64.236 63.100 -0.058 0.000 0.779 67 P CB 0.556 32.231 31.700 -0.041 0.000 0.780 68 D N -1.262 119.103 120.400 -0.058 0.000 2.369 68 D HA 0.097 4.737 4.640 -0.000 0.000 0.211 68 D C 0.857 177.117 176.300 -0.066 0.000 1.077 68 D CA -0.018 53.951 54.000 -0.052 0.000 0.842 68 D CB 0.166 40.942 40.800 -0.039 0.000 0.947 68 D HN 0.249 nan 8.370 nan 0.000 0.509 69 M N 2.279 121.824 119.600 -0.092 0.000 2.200 69 M HA 0.135 4.614 4.480 -0.000 0.000 0.355 69 M C -0.223 175.982 176.300 -0.159 0.000 1.283 69 M CA -0.187 55.044 55.300 -0.115 0.000 1.124 69 M CB 0.865 33.383 32.600 -0.137 0.000 1.625 69 M HN -0.191 nan 8.290 nan 0.000 0.463 70 V N 2.391 122.227 119.914 -0.129 0.000 3.103 70 V HA 0.582 4.702 4.120 -0.000 0.000 0.318 70 V C -1.243 174.774 176.094 -0.128 0.000 1.114 70 V CA -1.031 61.190 62.300 -0.132 0.000 1.020 70 V CB 1.258 33.064 31.823 -0.028 0.000 1.085 70 V HN 1.013 nan 8.190 nan 0.000 0.446 71 W N 2.412 123.693 121.300 -0.032 0.000 2.529 71 W HA 0.494 5.154 4.660 0.001 0.000 0.319 71 W C 1.077 177.579 176.519 -0.029 0.000 1.362 71 W CA 0.356 57.671 57.345 -0.050 0.000 1.348 71 W CB 0.790 30.185 29.460 -0.107 0.000 1.403 71 W HN 0.909 nan 8.180 nan 0.000 0.519 72 S N 1.609 117.463 115.700 0.257 0.000 2.652 72 S HA 0.208 4.677 4.470 -0.000 0.000 0.270 72 S C 0.974 175.674 174.600 0.167 0.000 1.243 72 S CA -0.741 57.561 58.200 0.170 0.000 0.999 72 S CB 1.464 64.744 63.200 0.134 0.000 0.973 72 S HN 0.623 nan 8.310 nan 0.000 0.544 73 E N 0.944 121.202 120.200 0.095 0.000 2.110 73 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 73 E C 2.299 178.950 176.600 0.084 0.000 0.988 73 E CA 1.276 57.712 56.400 0.061 0.000 0.804 73 E CB -0.510 29.210 29.700 0.033 0.000 0.745 73 E HN 0.798 nan 8.360 nan 0.000 0.458 74 A N 2.112 124.998 122.820 0.109 0.000 1.877 74 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 74 A C 1.897 179.596 177.584 0.191 0.000 1.186 74 A CA 1.675 53.789 52.037 0.128 0.000 0.620 74 A CB -0.388 18.686 19.000 0.123 0.000 0.822 74 A HN 0.089 nan 8.150 nan 0.000 0.443 75 D N -0.087 120.475 120.400 0.269 0.000 2.117 75 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 75 D C 2.002 178.438 176.300 0.226 0.000 0.987 75 D CA 1.114 55.367 54.000 0.421 0.000 0.829 75 D CB -0.244 40.897 40.800 0.569 0.000 0.961 75 D HN 0.434 nan 8.370 nan 0.000 0.460 76 L N 0.616 121.921 121.223 0.137 0.000 2.046 76 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 76 L C 2.595 179.429 176.870 -0.060 0.000 1.077 76 L CA 0.743 55.500 54.840 -0.138 0.000 0.747 76 L CB -0.288 41.657 42.059 -0.190 0.000 0.896 76 L HN 0.019 nan 8.230 nan 0.000 0.432 77 I N -0.418 120.162 120.570 0.016 0.000 2.163 77 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 77 I C 2.487 178.635 176.117 0.051 0.000 1.085 77 I CA 1.442 62.762 61.300 0.033 0.000 1.347 77 I CB -0.323 37.709 38.000 0.052 0.000 1.044 77 I HN 0.310 nan 8.210 nan 0.000 0.408 78 E N -0.093 120.170 120.200 0.105 0.000 2.051 78 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 78 E C 2.129 178.780 176.600 0.084 0.000 0.991 78 E CA 1.515 58.012 56.400 0.162 0.000 0.799 78 E CB -0.307 29.610 29.700 0.361 0.000 0.748 78 E HN 0.503 nan 8.360 nan 0.000 0.449 79 Y N 1.765 121.907 120.300 -0.263 0.000 2.145 79 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 79 Y C 2.321 178.113 175.900 -0.180 0.000 1.145 79 Y CA 1.645 59.510 58.100 -0.391 0.000 1.148 79 Y CB -0.201 37.789 38.460 -0.785 0.000 0.981 79 Y HN -0.040 nan 8.280 nan 0.000 0.507 80 V N -3.276 116.577 119.914 -0.102 0.000 2.809 80 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 80 V C 1.893 177.944 176.094 -0.071 0.000 1.080 80 V CA 2.072 64.310 62.300 -0.103 0.000 1.102 80 V CB -1.357 30.448 31.823 -0.029 0.000 0.705 80 V HN 0.423 nan 8.190 nan 0.000 0.475 81 T N 0.302 114.829 114.554 -0.046 0.000 2.674 81 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 81 T C 0.747 175.412 174.700 -0.058 0.000 1.039 81 T CA 2.115 64.198 62.100 -0.028 0.000 1.150 81 T CB -0.272 68.603 68.868 0.012 0.000 0.864 81 T HN 0.703 nan 8.240 nan 0.000 0.427 82 D N -0.833 119.524 120.400 -0.072 0.000 2.484 82 D HA 0.235 4.875 4.640 -0.000 0.000 0.206 82 D C -2.504 173.736 176.300 -0.101 0.000 1.322 82 D CA -1.573 52.376 54.000 -0.084 0.000 0.913 82 D CB 1.530 42.315 40.800 -0.025 0.000 1.559 82 D HN -0.167 nan 8.370 nan 0.000 0.565 83 P HA -0.140 nan 4.420 nan 0.000 0.216 83 P C 1.229 178.597 177.300 0.114 0.000 1.150 83 P CA 1.143 64.048 63.100 -0.325 0.000 0.837 83 P CB 0.491 31.881 31.700 -0.516 0.000 0.786 84 K N 0.251 120.701 120.400 0.083 0.000 1.985 84 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 84 K C -0.738 175.960 176.600 0.164 0.000 1.047 84 K CA 1.979 58.344 56.287 0.130 0.000 0.932 84 K CB -1.977 30.569 32.500 0.075 0.000 0.716 84 K HN 0.105 nan 8.250 nan 0.000 0.439 85 P HA -0.119 nan 4.420 nan 0.000 0.218 85 P C 0.846 178.261 177.300 0.192 0.000 1.149 85 P CA 1.004 64.185 63.100 0.135 0.000 0.817 85 P CB -0.226 31.540 31.700 0.110 0.000 0.785 86 W N 0.804 122.162 121.300 0.097 0.000 2.355 86 W HA -0.153 4.507 4.660 0.000 0.000 0.309 86 W C 2.115 178.721 176.519 0.145 0.000 1.206 86 W CA 1.410 58.845 57.345 0.151 0.000 1.284 86 W CB -0.927 28.689 29.460 0.261 0.000 1.145 86 W HN -0.230 nan 8.180 nan 0.000 0.502 87 L N -0.471 121.000 121.223 0.415 0.000 2.046 87 L HA -0.247 4.092 4.340 -0.000 0.000 0.208 87 L C 2.262 179.152 176.870 0.034 0.000 1.077 87 L CA 1.168 56.135 54.840 0.212 0.000 0.747 87 L CB -1.293 40.958 42.059 0.320 0.000 0.896 87 L HN -0.138 nan 8.230 nan 0.000 0.432 88 V N -0.075 119.875 119.914 0.061 0.000 2.343 88 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 88 V C 2.499 178.568 176.094 -0.041 0.000 1.051 88 V CA 2.089 64.399 62.300 0.017 0.000 1.036 88 V CB -0.493 31.352 31.823 0.036 0.000 0.654 88 V HN 0.522 nan 8.190 nan 0.000 0.451 89 E N 0.056 120.212 120.200 -0.073 0.000 2.077 89 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 89 E C 2.231 178.722 176.600 -0.181 0.000 0.989 89 E CA 1.149 57.479 56.400 -0.117 0.000 0.800 89 E CB 0.057 29.679 29.700 -0.131 0.000 0.746 89 E HN 0.439 nan 8.360 nan 0.000 0.452 90 K N -0.168 120.053 120.400 -0.297 0.000 2.103 90 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 90 K C 2.331 178.819 176.600 -0.187 0.000 1.052 90 K CA 1.731 57.822 56.287 -0.326 0.000 0.945 90 K CB -0.550 31.616 32.500 -0.557 0.000 0.722 90 K HN 0.340 nan 8.250 nan 0.000 0.443 91 T N -2.825 111.651 114.554 -0.129 0.000 3.051 91 T HA 0.158 4.508 4.350 -0.000 0.000 0.255 91 T C 1.416 176.085 174.700 -0.051 0.000 1.085 91 T CA 0.696 62.753 62.100 -0.071 0.000 1.109 91 T CB 0.009 68.859 68.868 -0.029 0.000 0.921 91 T HN 0.304 nan 8.240 nan 0.000 0.488 92 G N 1.581 110.350 108.800 -0.051 0.000 2.198 92 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 92 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 92 G C -0.318 174.573 174.900 -0.015 0.000 1.025 92 G CA 0.252 45.332 45.100 -0.033 0.000 0.769 92 G HN 0.760 nan 8.290 nan 0.000 0.507 93 D N -0.203 120.193 120.400 -0.006 0.000 2.469 93 D HA 0.531 5.171 4.640 -0.000 0.000 0.251 93 D C 1.542 177.853 176.300 0.018 0.000 1.173 93 D CA 0.162 54.166 54.000 0.007 0.000 0.882 93 D CB 0.960 41.768 40.800 0.013 0.000 1.129 93 D HN 0.191 nan 8.370 nan 0.000 0.549 94 S N 2.358 118.068 115.700 0.017 0.000 2.442 94 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 94 S C 1.555 176.174 174.600 0.032 0.000 1.007 94 S CA 0.743 58.958 58.200 0.023 0.000 0.965 94 S CB -0.004 63.207 63.200 0.018 0.000 0.773 94 S HN 0.395 nan 8.310 nan 0.000 0.504 95 A N 0.825 123.664 122.820 0.031 0.000 2.337 95 A HA 0.748 5.068 4.320 -0.000 0.000 0.227 95 A C 0.973 178.587 177.584 0.048 0.000 1.259 95 A CA 0.070 52.128 52.037 0.037 0.000 0.870 95 A CB -0.815 18.203 19.000 0.030 0.000 0.927 95 A HN 0.769 nan 8.150 nan 0.000 0.497 96 A N 0.664 123.518 122.820 0.055 0.000 2.546 96 A HA 0.368 4.688 4.320 -0.000 0.000 0.243 96 A C 0.477 178.118 177.584 0.095 0.000 1.063 96 A CA 0.005 52.086 52.037 0.073 0.000 0.757 96 A CB -0.081 18.967 19.000 0.080 0.000 0.991 96 A HN 0.381 nan 8.150 nan 0.000 0.503 97 K N 1.597 122.058 120.400 0.102 0.000 2.322 97 K HA 0.377 4.697 4.320 -0.000 0.000 0.283 97 K C -0.069 176.626 176.600 0.157 0.000 1.042 97 K CA 0.516 56.871 56.287 0.113 0.000 0.958 97 K CB 0.668 33.230 32.500 0.104 0.000 0.984 97 K HN 0.614 nan 8.250 nan 0.000 0.473 98 T N 3.565 118.212 114.554 0.155 0.000 2.848 98 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 98 T C 0.132 174.935 174.700 0.172 0.000 0.995 98 T CA -0.718 61.499 62.100 0.196 0.000 0.970 98 T CB 0.690 69.671 68.868 0.188 0.000 0.976 98 T HN 0.719 nan 8.240 nan 0.000 0.441 99 K N 3.231 123.758 120.400 0.212 0.000 2.426 99 K HA 0.262 4.582 4.320 -0.000 0.000 0.193 99 K C 0.616 177.318 176.600 0.169 0.000 1.028 99 K CA 0.254 56.649 56.287 0.180 0.000 1.047 99 K CB 0.286 32.910 32.500 0.207 0.000 0.821 99 K HN 0.485 nan 8.250 nan 0.000 0.513 100 M N 1.078 120.790 119.600 0.187 0.000 2.181 100 M HA 0.085 4.564 4.480 -0.000 0.000 0.323 100 M C 0.003 176.358 176.300 0.093 0.000 1.004 100 M CA -0.101 55.289 55.300 0.151 0.000 0.941 100 M CB 1.492 34.208 32.600 0.192 0.000 1.579 100 M HN -0.004 nan 8.290 nan 0.000 0.427 101 T N 1.595 116.204 114.554 0.093 0.000 3.040 101 T HA 0.232 4.582 4.350 -0.000 0.000 0.266 101 T C 0.165 174.894 174.700 0.048 0.000 1.005 101 T CA -0.255 61.875 62.100 0.051 0.000 0.906 101 T CB -0.155 68.738 68.868 0.042 0.000 1.082 101 T HN 0.515 nan 8.240 nan 0.000 0.531 102 F N 3.311 123.235 119.950 -0.044 0.000 2.607 102 F HA 0.372 4.899 4.527 -0.001 0.000 0.374 102 F C 0.297 176.048 175.800 -0.081 0.000 1.104 102 F CA -0.021 57.946 58.000 -0.053 0.000 1.296 102 F CB 0.473 39.446 39.000 -0.046 0.000 1.085 102 F HN -0.069 nan 8.300 nan 0.000 0.584 103 K N 6.484 126.544 120.400 -0.566 0.000 2.292 103 K HA 0.506 4.825 4.320 -0.000 0.000 0.257 103 K C -1.676 174.699 176.600 -0.375 0.000 0.940 103 K CA -1.092 54.997 56.287 -0.330 0.000 0.811 103 K CB 2.166 34.508 32.500 -0.264 0.000 1.120 103 K HN 0.483 nan 8.250 nan 0.000 0.428 104 L N 2.148 123.314 121.223 -0.095 0.000 2.318 104 L HA 0.396 4.736 4.340 -0.000 0.000 0.277 104 L C 0.605 177.457 176.870 -0.030 0.000 1.008 104 L CA 0.316 55.148 54.840 -0.014 0.000 0.846 104 L CB 1.254 43.379 42.059 0.109 0.000 1.220 104 L HN 0.852 nan 8.230 nan 0.000 0.423 105 G N 4.337 113.107 108.800 -0.049 0.000 3.042 105 G HA2 0.092 4.052 3.960 -0.000 0.000 0.212 105 G HA3 0.092 4.052 3.960 -0.000 0.000 0.212 105 G C 0.230 175.123 174.900 -0.012 0.000 1.166 105 G CA 0.045 45.125 45.100 -0.034 0.000 0.767 105 G HN 0.564 nan 8.290 nan 0.000 0.546 106 K N -1.441 118.958 120.400 -0.002 0.000 2.533 106 K HA 0.392 4.711 4.320 -0.000 0.000 0.272 106 K C -0.401 176.210 176.600 0.019 0.000 0.985 106 K CA -0.927 55.365 56.287 0.008 0.000 0.876 106 K CB 0.918 33.420 32.500 0.003 0.000 1.452 106 K HN -0.168 nan 8.250 nan 0.000 0.439 107 N N 0.690 119.402 118.700 0.020 0.000 2.741 107 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 107 N C 0.190 175.721 175.510 0.035 0.000 1.115 107 N CA 1.389 54.454 53.050 0.026 0.000 0.724 107 N CB -1.322 37.181 38.487 0.025 0.000 1.090 107 N HN 0.721 nan 8.380 nan 0.000 0.558 108 Q N 0.201 120.020 119.800 0.032 0.000 2.079 108 Q HA 0.156 4.496 4.340 -0.000 0.000 0.200 108 Q C 2.316 178.337 176.000 0.036 0.000 0.974 108 Q CA 1.951 57.775 55.803 0.035 0.000 0.840 108 Q CB -0.189 28.565 28.738 0.027 0.000 0.898 108 Q HN 0.553 nan 8.270 nan 0.000 0.430 109 A N 1.093 123.932 122.820 0.032 0.000 1.972 109 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 109 A C 1.480 179.086 177.584 0.037 0.000 1.169 109 A CA 1.825 53.880 52.037 0.031 0.000 0.635 109 A CB -0.497 18.520 19.000 0.027 0.000 0.810 109 A HN 0.248 nan 8.150 nan 0.000 0.446 110 D N -0.333 120.093 120.400 0.042 0.000 2.097 110 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 110 D C 2.081 178.436 176.300 0.091 0.000 0.984 110 D CA 1.355 55.387 54.000 0.053 0.000 0.826 110 D CB -0.508 40.316 40.800 0.039 0.000 0.973 110 D HN 0.204 nan 8.370 nan 0.000 0.460 111 V N 0.804 120.778 119.914 0.100 0.000 2.343 111 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 111 V C 2.627 178.817 176.094 0.160 0.000 1.051 111 V CA 1.037 63.439 62.300 0.170 0.000 1.036 111 V CB -0.411 31.508 31.823 0.160 0.000 0.654 111 V HN 0.060 nan 8.190 nan 0.000 0.451 112 V N 0.234 120.191 119.914 0.071 0.000 2.407 112 V HA -0.237 3.882 4.120 -0.000 0.000 0.248 112 V C 2.674 178.769 176.094 0.000 0.000 1.055 112 V CA 1.854 64.160 62.300 0.011 0.000 1.049 112 V CB -1.062 30.756 31.823 -0.009 0.000 0.662 112 V HN 0.565 nan 8.190 nan 0.000 0.455 113 A N -0.233 122.606 122.820 0.033 0.000 1.902 113 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 113 A C 2.101 179.698 177.584 0.022 0.000 1.181 113 A CA 1.998 54.045 52.037 0.016 0.000 0.623 113 A CB -0.697 18.322 19.000 0.032 0.000 0.818 113 A HN 0.535 nan 8.150 nan 0.000 0.443 114 F N 0.819 120.733 119.950 -0.060 0.000 2.095 114 F HA -0.149 4.378 4.527 0.000 0.000 0.298 114 F C 1.846 177.589 175.800 -0.095 0.000 1.104 114 F CA 1.697 59.657 58.000 -0.066 0.000 1.232 114 F CB -0.484 38.487 39.000 -0.048 0.000 0.987 114 F HN 0.142 nan 8.300 nan 0.000 0.475 115 L N -0.013 121.017 121.223 -0.322 0.000 2.083 115 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 115 L C 2.769 179.412 176.870 -0.377 0.000 1.083 115 L CA 1.141 55.712 54.840 -0.449 0.000 0.752 115 L CB -1.248 40.656 42.059 -0.259 0.000 0.899 115 L HN 0.268 nan 8.230 nan 0.000 0.433 116 A N -0.533 122.132 122.820 -0.259 0.000 1.969 116 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 116 A C 2.237 179.646 177.584 -0.292 0.000 1.169 116 A CA 1.505 53.409 52.037 -0.221 0.000 0.635 116 A CB -0.435 18.484 19.000 -0.134 0.000 0.810 116 A HN 0.436 nan 8.150 nan 0.000 0.445 117 Q N -0.865 118.714 119.800 -0.368 0.000 2.226 117 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 117 Q C 0.445 175.982 176.000 -0.772 0.000 0.975 117 Q CA 1.195 56.697 55.803 -0.501 0.000 0.866 117 Q CB -0.024 28.419 28.738 -0.492 0.000 0.915 117 Q HN 0.777 nan 8.270 nan 0.000 0.440 118 H N -0.995 117.779 119.070 -0.493 0.000 2.507 118 H HA 0.340 4.895 4.556 -0.000 0.000 0.281 118 H C -0.558 174.268 175.328 -0.837 0.000 1.160 118 H CA -0.070 55.586 56.048 -0.655 0.000 0.981 118 H CB 0.711 30.035 29.762 -0.730 0.000 1.665 118 H HN -0.030 nan 8.280 nan 0.000 0.554 119 S N 2.159 117.575 115.700 -0.472 0.000 2.204 119 S HA 0.134 4.604 4.470 -0.000 0.000 0.178 119 S C -1.249 173.222 174.600 -0.214 0.000 1.493 119 S CA -0.683 57.304 58.200 -0.355 0.000 1.266 119 S CB 1.155 64.208 63.200 -0.245 0.000 1.232 119 S HN 0.372 nan 8.310 nan 0.000 0.406 120 P HA 0.135 nan 4.420 nan 0.000 0.223 120 P C 0.386 177.657 177.300 -0.048 0.000 1.151 120 P CA 1.255 64.299 63.100 -0.094 0.000 0.787 120 P CB -0.073 31.605 31.700 -0.038 0.000 0.788 121 D N 0.000 120.383 120.400 -0.028 0.000 6.856 121 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 121 D CA 0.000 nan 54.000 nan 0.000 0.868 121 D CB 0.000 nan 40.800 nan 0.000 0.688 121 D HN 0.000 nan 8.370 nan 0.000 0.683