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 1q04_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAEE DATA SEQUENCE NGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.825 175.800 0.042 0.000 0.967 1 F CA 0.000 58.026 58.000 0.043 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.282 121.979 118.700 -0.004 0.000 2.411 2 N HA 0.444 5.184 4.740 0.000 0.000 0.259 2 N C -0.554 174.870 175.510 -0.143 0.000 1.103 2 N CA 0.111 53.138 53.050 -0.039 0.000 0.954 2 N CB 1.515 40.013 38.487 0.018 0.000 1.085 2 N HN 0.312 nan 8.380 nan 0.000 0.485 3 L N 3.773 124.878 121.223 -0.195 0.000 2.334 3 L HA 0.540 4.880 4.340 0.000 0.000 0.275 3 L C -1.864 174.941 176.870 -0.108 0.000 1.036 3 L CA -1.850 52.864 54.840 -0.210 0.000 0.807 3 L CB 1.426 43.316 42.059 -0.283 0.000 1.231 3 L HN 0.237 nan 8.230 nan 0.000 0.438 4 P HA 0.289 nan 4.420 nan 0.000 0.276 4 P C -2.616 174.644 177.300 -0.065 0.000 1.244 4 P CA -1.242 61.822 63.100 -0.059 0.000 0.801 4 P CB 0.130 31.804 31.700 -0.043 0.000 1.006 5 P HA 0.429 nan 4.420 nan 0.000 0.276 5 P C 0.014 177.267 177.300 -0.078 0.000 1.252 5 P CA 0.262 63.324 63.100 -0.064 0.000 0.802 5 P CB 0.470 32.142 31.700 -0.047 0.000 1.035 6 G N 0.656 109.397 108.800 -0.098 0.000 2.515 6 G HA2 0.077 4.037 3.960 0.000 0.000 0.686 6 G HA3 0.077 4.037 3.960 0.000 0.000 0.686 6 G C -1.069 173.690 174.900 -0.235 0.000 1.274 6 G CA -0.339 44.691 45.100 -0.116 0.000 0.874 6 G HN 0.997 nan 8.290 nan 0.000 0.631 7 N N -2.098 116.444 118.700 -0.263 0.000 3.283 7 N HA 0.740 5.480 4.740 0.000 0.000 0.338 7 N C -0.088 175.160 175.510 -0.436 0.000 1.517 7 N CA -0.892 51.866 53.050 -0.487 0.000 0.733 7 N CB 0.688 39.021 38.487 -0.257 0.000 1.797 7 N HN 0.493 nan 8.380 nan 0.000 0.637 8 Y N -1.179 119.145 120.300 0.041 0.000 2.612 8 Y HA 0.468 5.018 4.550 0.000 0.000 0.250 8 Y C 1.107 177.029 175.900 0.036 0.000 1.175 8 Y CA -0.746 57.382 58.100 0.046 0.000 1.205 8 Y CB -0.007 38.490 38.460 0.062 0.000 1.201 8 Y HN 0.416 nan 8.280 nan 0.000 0.532 9 K N 1.204 121.666 120.400 0.104 0.000 2.044 9 K HA -0.127 4.194 4.320 0.000 0.000 0.210 9 K C 0.367 177.008 176.600 0.068 0.000 1.049 9 K CA 1.440 57.772 56.287 0.075 0.000 0.927 9 K CB 0.016 32.535 32.500 0.033 0.000 0.713 9 K HN 0.246 nan 8.250 nan 0.000 0.443 10 K N 0.331 120.766 120.400 0.059 0.000 2.238 10 K HA 0.321 4.642 4.320 0.000 0.000 0.239 10 K C -2.644 173.987 176.600 0.051 0.000 0.987 10 K CA -2.301 54.012 56.287 0.042 0.000 0.857 10 K CB 1.382 33.896 32.500 0.023 0.000 1.154 10 K HN -0.233 nan 8.250 nan 0.000 0.439 11 P HA 0.069 nan 4.420 nan 0.000 0.273 11 P C -1.190 176.122 177.300 0.020 0.000 1.250 11 P CA -0.302 62.809 63.100 0.018 0.000 0.793 11 P CB 0.534 32.228 31.700 -0.010 0.000 1.011 12 K N -0.477 119.934 120.400 0.019 0.000 2.571 12 K HA 0.579 4.899 4.320 0.000 0.000 0.289 12 K C -1.522 175.089 176.600 0.020 0.000 1.028 12 K CA -0.958 55.346 56.287 0.028 0.000 0.895 12 K CB 0.789 33.331 32.500 0.070 0.000 1.534 12 K HN 0.151 nan 8.250 nan 0.000 0.421 13 L N 1.291 122.541 121.223 0.045 0.000 2.331 13 L HA 0.516 4.856 4.340 0.000 0.000 0.275 13 L C -0.588 176.420 176.870 0.229 0.000 1.022 13 L CA -1.239 53.652 54.840 0.084 0.000 0.812 13 L CB 1.377 43.424 42.059 -0.021 0.000 1.257 13 L HN 0.429 nan 8.230 nan 0.000 0.435 14 L N 2.704 124.104 121.223 0.295 0.000 2.295 14 L HA 0.347 4.687 4.340 0.000 0.000 0.281 14 L C -1.102 176.135 176.870 0.612 0.000 1.018 14 L CA -0.526 54.536 54.840 0.371 0.000 0.841 14 L CB 1.150 43.256 42.059 0.080 0.000 1.218 14 L HN 0.446 nan 8.230 nan 0.000 0.424 15 Y N 3.804 124.378 120.300 0.456 0.000 2.341 15 Y HA 0.273 4.823 4.550 0.000 0.000 0.340 15 Y C -0.079 175.871 175.900 0.082 0.000 0.997 15 Y CA -0.533 57.712 58.100 0.242 0.000 1.149 15 Y CB 1.179 39.742 38.460 0.171 0.000 1.171 15 Y HN 0.580 nan 8.280 nan 0.000 0.494 16 C N 6.303 125.220 119.300 -0.637 0.000 2.307 16 C HA 0.315 4.775 4.460 0.000 0.000 0.340 16 C C 1.472 175.901 174.990 -0.934 0.000 1.275 16 C CA 0.230 58.726 59.018 -0.870 0.000 1.811 16 C CB -0.763 26.491 27.740 -0.809 0.000 2.372 16 C HN 1.055 nan 8.230 nan 0.000 0.531 17 S N 4.362 119.672 115.700 -0.650 0.000 2.428 17 S HA -0.151 4.319 4.470 0.000 0.000 0.230 17 S C 1.672 176.071 174.600 -0.335 0.000 1.014 17 S CA 1.323 59.273 58.200 -0.415 0.000 0.957 17 S CB -0.460 62.608 63.200 -0.220 0.000 0.784 17 S HN 0.881 nan 8.310 nan 0.000 0.499 18 N N 2.831 121.316 118.700 -0.358 0.000 2.011 18 N HA -0.087 4.654 4.740 0.000 0.000 0.199 18 N C 1.602 177.014 175.510 -0.164 0.000 1.047 18 N CA 2.240 55.143 53.050 -0.244 0.000 0.863 18 N CB -1.014 37.322 38.487 -0.251 0.000 1.056 18 N HN 0.521 nan 8.380 nan 0.000 0.427 19 G N -3.051 105.678 108.800 -0.119 0.000 3.062 19 G HA2 0.354 4.314 3.960 0.000 0.000 0.228 19 G HA3 0.354 4.314 3.960 0.000 0.000 0.228 19 G C 0.469 175.194 174.900 -0.292 0.000 1.094 19 G CA 0.330 45.414 45.100 -0.027 0.000 0.782 19 G HN 0.712 nan 8.290 nan 0.000 0.541 20 G N 0.246 108.797 108.800 -0.415 0.000 2.303 20 G HA2 -0.171 3.789 3.960 0.000 0.000 0.260 20 G HA3 -0.171 3.789 3.960 0.000 0.000 0.260 20 G C -0.332 174.126 174.900 -0.737 0.000 1.106 20 G CA -0.015 44.727 45.100 -0.595 0.000 0.900 20 G HN 0.735 nan 8.290 nan 0.000 0.495 21 H N -1.420 117.321 119.070 -0.547 0.000 2.621 21 H HA 0.726 5.282 4.556 0.000 0.000 0.360 21 H C -0.260 174.863 175.328 -0.342 0.000 1.163 21 H CA -0.929 54.906 56.048 -0.354 0.000 1.194 21 H CB 0.978 30.648 29.762 -0.153 0.000 1.649 21 H HN 0.124 nan 8.280 nan 0.000 0.532 22 F N 1.221 121.314 119.950 0.238 0.000 2.394 22 F HA 0.181 4.708 4.527 0.000 0.000 0.340 22 F C 0.153 176.060 175.800 0.179 0.000 1.105 22 F CA -0.915 57.224 58.000 0.231 0.000 1.124 22 F CB 0.634 39.755 39.000 0.200 0.000 1.145 22 F HN 0.283 nan 8.300 nan 0.000 0.505 23 L N 4.651 126.085 121.223 0.351 0.000 2.499 23 L HA 0.244 4.584 4.340 0.000 0.000 0.273 23 L C -0.033 176.915 176.870 0.130 0.000 1.195 23 L CA 0.379 55.330 54.840 0.185 0.000 0.882 23 L CB 0.063 42.149 42.059 0.046 0.000 1.133 23 L HN 0.721 nan 8.230 nan 0.000 0.483 24 R N 5.365 125.918 120.500 0.088 0.000 2.628 24 R HA 0.576 4.916 4.340 0.000 0.000 0.288 24 R C -1.640 174.678 176.300 0.029 0.000 0.980 24 R CA -0.799 55.350 56.100 0.081 0.000 0.891 24 R CB 1.201 31.570 30.300 0.115 0.000 1.188 24 R HN 0.606 nan 8.270 nan 0.000 0.450 25 I N 6.463 127.048 120.570 0.026 0.000 2.405 25 I HA 0.258 4.428 4.170 0.000 0.000 0.280 25 I C 0.022 176.106 176.117 -0.054 0.000 1.027 25 I CA -0.640 60.651 61.300 -0.015 0.000 1.161 25 I CB 1.041 39.023 38.000 -0.030 0.000 1.300 25 I HN 0.586 nan 8.210 nan 0.000 0.463 26 L N 7.699 128.855 121.223 -0.112 0.000 2.436 26 L HA 0.218 4.559 4.340 0.000 0.000 0.265 26 L C -0.986 175.739 176.870 -0.243 0.000 1.168 26 L CA -1.217 53.458 54.840 -0.275 0.000 0.815 26 L CB 0.385 42.335 42.059 -0.181 0.000 1.109 26 L HN 0.271 nan 8.230 nan 0.000 0.462 27 P HA -0.207 nan 4.420 nan 0.000 0.217 27 P C 0.594 177.847 177.300 -0.077 0.000 1.148 27 P CA 1.258 64.260 63.100 -0.164 0.000 0.834 27 P CB 0.008 31.618 31.700 -0.150 0.000 0.783 28 D N -1.950 118.405 120.400 -0.075 0.000 2.336 28 D HA 0.051 4.692 4.640 0.000 0.000 0.229 28 D C 1.409 177.708 176.300 -0.002 0.000 1.061 28 D CA 0.634 54.616 54.000 -0.030 0.000 0.875 28 D CB -0.892 39.890 40.800 -0.030 0.000 0.904 28 D HN 0.243 nan 8.370 nan 0.000 0.525 29 G N 0.412 109.210 108.800 -0.003 0.000 2.199 29 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 29 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 29 G C 0.540 175.475 174.900 0.058 0.000 0.982 29 G CA 0.560 45.689 45.100 0.048 0.000 0.632 29 G HN 0.761 nan 8.290 nan 0.000 0.529 30 T N -1.253 113.311 114.554 0.017 0.000 2.898 30 T HA 0.593 4.943 4.350 0.000 0.000 0.301 30 T C 0.063 174.767 174.700 0.008 0.000 1.049 30 T CA -0.040 62.072 62.100 0.019 0.000 1.095 30 T CB 2.591 71.456 68.868 -0.005 0.000 0.976 30 T HN 0.886 nan 8.240 nan 0.000 0.539 31 V N 3.785 123.708 119.914 0.015 0.000 2.540 31 V HA 0.638 4.758 4.120 0.000 0.000 0.302 31 V C -0.529 175.561 176.094 -0.007 0.000 1.035 31 V CA -0.648 61.652 62.300 0.001 0.000 0.873 31 V CB 1.429 33.253 31.823 0.003 0.000 0.992 31 V HN 1.236 nan 8.190 nan 0.000 0.428 32 D N 3.080 123.476 120.400 -0.007 0.000 3.309 32 D HA 0.631 5.271 4.640 0.000 0.000 0.335 32 D C -0.234 176.066 176.300 -0.001 0.000 1.393 32 D CA -0.176 53.811 54.000 -0.022 0.000 0.963 32 D CB 1.488 42.269 40.800 -0.031 0.000 1.431 32 D HN 0.736 nan 8.370 nan 0.000 0.583 33 G N -1.751 107.027 108.800 -0.037 0.000 2.574 33 G HA2 0.563 4.524 3.960 0.000 0.000 0.299 33 G HA3 0.563 4.524 3.960 0.000 0.000 0.299 33 G C -1.414 173.557 174.900 0.118 0.000 1.298 33 G CA -0.473 44.647 45.100 0.034 0.000 0.952 33 G HN 0.557 nan 8.290 nan 0.000 0.477 34 T N -0.809 113.911 114.554 0.276 0.000 2.900 34 T HA 0.422 4.772 4.350 0.000 0.000 0.303 34 T C 0.616 175.507 174.700 0.319 0.000 1.142 34 T CA -0.697 61.587 62.100 0.306 0.000 1.007 34 T CB 1.587 70.596 68.868 0.236 0.000 1.156 34 T HN 0.368 nan 8.240 nan 0.000 0.490 35 R N 1.263 121.889 120.500 0.210 0.000 2.297 35 R HA 0.096 4.436 4.340 0.000 0.000 0.197 35 R C -0.127 176.337 176.300 0.273 0.000 0.943 35 R CA -0.086 56.075 56.100 0.101 0.000 1.038 35 R CB 0.016 30.297 30.300 -0.032 0.000 0.957 35 R HN 0.539 nan 8.270 nan 0.000 0.484 36 D N 1.758 122.318 120.400 0.267 0.000 2.348 36 D HA -0.012 4.629 4.640 0.000 0.000 0.259 36 D C 0.929 177.358 176.300 0.215 0.000 1.296 36 D CA 0.119 54.244 54.000 0.209 0.000 0.931 36 D CB 0.538 41.419 40.800 0.134 0.000 1.067 36 D HN -0.092 nan 8.370 nan 0.000 0.503 37 R N 1.946 122.556 120.500 0.183 0.000 2.285 37 R HA -0.085 4.255 4.340 0.000 0.000 0.213 37 R C 1.448 177.671 176.300 -0.127 0.000 1.068 37 R CA 1.034 57.081 56.100 -0.088 0.000 1.004 37 R CB 0.198 30.477 30.300 -0.036 0.000 0.873 37 R HN 0.435 nan 8.270 nan 0.000 0.467 38 S N -0.908 114.770 115.700 -0.036 0.000 2.535 38 S HA -0.014 4.456 4.470 0.000 0.000 0.214 38 S C 0.449 175.021 174.600 -0.047 0.000 0.980 38 S CA -0.459 57.713 58.200 -0.047 0.000 0.907 38 S CB 0.126 63.315 63.200 -0.020 0.000 0.790 38 S HN 0.176 nan 8.310 nan 0.000 0.510 39 D N 1.809 122.198 120.400 -0.018 0.000 2.533 39 D HA -0.033 4.607 4.640 0.000 0.000 0.236 39 D C 0.503 176.757 176.300 -0.078 0.000 1.137 39 D CA 0.310 54.310 54.000 -0.000 0.000 0.867 39 D CB 0.759 41.603 40.800 0.074 0.000 1.170 39 D HN 0.223 nan 8.370 nan 0.000 0.474 40 Q N 2.324 122.027 119.800 -0.162 0.000 2.472 40 Q HA -0.080 4.260 4.340 0.000 0.000 0.208 40 Q C 0.517 176.258 176.000 -0.432 0.000 0.958 40 Q CA 0.801 56.415 55.803 -0.315 0.000 0.932 40 Q CB -0.029 28.467 28.738 -0.404 0.000 1.007 40 Q HN 0.597 nan 8.270 nan 0.000 0.508 41 H N -0.543 118.516 119.070 -0.018 0.000 2.505 41 H HA 0.184 4.740 4.556 0.000 0.000 0.286 41 H C 1.497 176.815 175.328 -0.018 0.000 1.072 41 H CA -0.055 55.981 56.048 -0.020 0.000 1.141 41 H CB 0.150 29.907 29.762 -0.008 0.000 1.550 41 H HN 0.200 nan 8.280 nan 0.000 0.547 42 I N -2.437 118.151 120.570 0.030 0.000 4.057 42 I HA 0.199 4.369 4.170 0.000 0.000 0.334 42 I C -0.283 175.815 176.117 -0.031 0.000 1.308 42 I CA -0.313 61.001 61.300 0.023 0.000 1.125 42 I CB 0.300 38.314 38.000 0.023 0.000 1.034 42 I HN -0.113 nan 8.210 nan 0.000 0.401 43 Q N 2.959 122.723 119.800 -0.060 0.000 2.293 43 Q HA 0.586 4.926 4.340 0.000 0.000 0.263 43 Q C -0.979 174.988 176.000 -0.054 0.000 1.002 43 Q CA 0.549 56.312 55.803 -0.066 0.000 0.910 43 Q CB 1.448 30.139 28.738 -0.079 0.000 1.185 43 Q HN 0.437 nan 8.270 nan 0.000 0.401 44 L N 2.143 123.338 121.223 -0.047 0.000 2.346 44 L HA 0.486 4.826 4.340 0.000 0.000 0.276 44 L C -0.424 176.423 176.870 -0.039 0.000 1.006 44 L CA -1.207 53.597 54.840 -0.059 0.000 0.817 44 L CB 1.819 43.831 42.059 -0.079 0.000 1.272 44 L HN 0.435 nan 8.230 nan 0.000 0.421 45 Q N 2.892 122.662 119.800 -0.049 0.000 2.372 45 Q HA 0.523 4.863 4.340 0.000 0.000 0.259 45 Q C -1.366 174.630 176.000 -0.007 0.000 0.993 45 Q CA -0.322 55.472 55.803 -0.014 0.000 0.854 45 Q CB 1.337 30.061 28.738 -0.024 0.000 1.231 45 Q HN 0.441 nan 8.270 nan 0.000 0.462 46 L N 2.392 123.627 121.223 0.020 0.000 2.379 46 L HA 0.708 5.048 4.340 0.000 0.000 0.269 46 L C -0.164 176.633 176.870 -0.122 0.000 1.084 46 L CA 0.179 54.981 54.840 -0.064 0.000 0.802 46 L CB 1.705 43.717 42.059 -0.079 0.000 1.175 46 L HN 0.872 nan 8.230 nan 0.000 0.448 47 S N 0.342 115.910 115.700 -0.220 0.000 2.541 47 S HA 0.911 5.381 4.470 0.000 0.000 0.271 47 S C -0.804 173.657 174.600 -0.231 0.000 1.133 47 S CA -0.732 57.386 58.200 -0.137 0.000 0.876 47 S CB 1.482 64.746 63.200 0.106 0.000 1.105 47 S HN 0.794 nan 8.310 nan 0.000 0.470 48 A N 0.853 123.590 122.820 -0.137 0.000 2.279 48 A HA 0.828 5.148 4.320 0.000 0.000 0.303 48 A C 0.505 178.114 177.584 0.042 0.000 1.108 48 A CA -0.195 51.809 52.037 -0.056 0.000 0.830 48 A CB 0.925 20.015 19.000 0.149 0.000 1.106 48 A HN 0.981 nan 8.150 nan 0.000 0.493 49 E N -0.122 120.070 120.200 -0.012 0.000 3.722 49 E HA 0.282 4.632 4.350 0.000 0.000 0.276 49 E C -0.176 176.445 176.600 0.035 0.000 0.942 49 E CA -0.085 56.322 56.400 0.012 0.000 1.088 49 E CB 0.136 29.766 29.700 -0.117 0.000 2.828 49 E HN 0.575 nan 8.360 nan 0.000 0.539 50 E N 1.282 121.494 120.200 0.020 0.000 2.342 50 E HA 0.232 4.582 4.350 0.000 0.000 0.257 50 E C -0.403 176.259 176.600 0.102 0.000 1.150 50 E CA -0.497 55.937 56.400 0.057 0.000 0.926 50 E CB 0.112 29.837 29.700 0.043 0.000 1.074 50 E HN 0.274 nan 8.360 nan 0.000 0.449 51 N N 0.253 119.043 118.700 0.150 0.000 2.412 51 N HA 0.066 4.806 4.740 0.000 0.000 0.258 51 N C 1.025 176.697 175.510 0.270 0.000 1.236 51 N CA 1.231 54.412 53.050 0.218 0.000 0.882 51 N CB 0.495 39.150 38.487 0.280 0.000 1.066 51 N HN 0.708 nan 8.380 nan 0.000 0.465 52 G N 1.225 110.113 108.800 0.147 0.000 2.176 52 G HA2 -0.268 3.693 3.960 0.000 0.000 0.253 52 G HA3 -0.268 3.693 3.960 0.000 0.000 0.253 52 G C -0.179 174.762 174.900 0.069 0.000 0.979 52 G CA 0.042 45.163 45.100 0.036 0.000 0.641 52 G HN 0.613 nan 8.290 nan 0.000 0.530 53 E N -0.191 120.047 120.200 0.063 0.000 2.191 53 E HA 0.634 4.984 4.350 0.000 0.000 0.274 53 E C 0.096 176.641 176.600 -0.091 0.000 0.948 53 E CA -0.405 55.983 56.400 -0.019 0.000 0.802 53 E CB 2.711 32.365 29.700 -0.076 0.000 1.137 53 E HN 0.847 nan 8.360 nan 0.000 0.397 54 V N -0.531 119.310 119.914 -0.123 0.000 3.114 54 V HA 0.552 4.672 4.120 0.000 0.000 0.308 54 V C -1.562 174.408 176.094 -0.206 0.000 1.168 54 V CA -0.950 61.235 62.300 -0.192 0.000 1.015 54 V CB 1.182 32.939 31.823 -0.111 0.000 1.050 54 V HN 0.556 nan 8.190 nan 0.000 0.433 55 Y N 1.563 121.869 120.300 0.009 0.000 2.446 55 Y HA 0.778 5.329 4.550 0.000 0.000 0.338 55 Y C 0.104 176.043 175.900 0.065 0.000 1.055 55 Y CA -1.173 56.992 58.100 0.108 0.000 1.101 55 Y CB 2.091 40.624 38.460 0.122 0.000 1.221 55 Y HN 0.590 nan 8.280 nan 0.000 0.460 56 I N 3.629 124.352 120.570 0.255 0.000 2.420 56 I HA 0.324 4.495 4.170 0.000 0.000 0.282 56 I C -0.559 175.561 176.117 0.005 0.000 1.019 56 I CA -0.699 60.608 61.300 0.011 0.000 1.130 56 I CB 1.247 39.118 38.000 -0.216 0.000 1.262 56 I HN 0.415 nan 8.210 nan 0.000 0.454 57 K N 4.117 124.461 120.400 -0.092 0.000 2.207 57 K HA 0.418 4.738 4.320 0.000 0.000 0.255 57 K C -0.243 176.223 176.600 -0.223 0.000 0.941 57 K CA -0.438 55.665 56.287 -0.308 0.000 0.825 57 K CB 1.978 34.155 32.500 -0.538 0.000 1.119 57 K HN 0.493 nan 8.250 nan 0.000 0.430 58 S N 1.855 117.417 115.700 -0.230 0.000 2.455 58 S HA 0.005 4.475 4.470 0.000 0.000 0.278 58 S C 1.232 175.753 174.600 -0.131 0.000 1.216 58 S CA -0.216 57.907 58.200 -0.128 0.000 1.055 58 S CB 0.495 63.648 63.200 -0.079 0.000 0.939 58 S HN 0.725 nan 8.310 nan 0.000 0.494 59 T N 2.208 116.705 114.554 -0.095 0.000 2.951 59 T HA -0.070 4.280 4.350 0.000 0.000 0.268 59 T C 1.442 176.101 174.700 -0.070 0.000 1.073 59 T CA 1.177 63.226 62.100 -0.085 0.000 1.134 59 T CB -0.289 68.539 68.868 -0.068 0.000 0.884 59 T HN 0.638 nan 8.240 nan 0.000 0.479 60 E N 2.007 122.173 120.200 -0.056 0.000 2.076 60 E HA -0.061 4.289 4.350 0.000 0.000 0.190 60 E C 2.236 178.838 176.600 0.003 0.000 0.979 60 E CA 1.732 58.108 56.400 -0.039 0.000 0.807 60 E CB -0.395 29.257 29.700 -0.080 0.000 0.761 60 E HN 0.732 nan 8.360 nan 0.000 0.454 61 T N -4.552 110.011 114.554 0.016 0.000 2.990 61 T HA 0.337 4.687 4.350 0.000 0.000 0.250 61 T C 1.549 176.222 174.700 -0.046 0.000 1.041 61 T CA 0.507 62.613 62.100 0.009 0.000 1.010 61 T CB 0.446 69.333 68.868 0.031 0.000 1.003 61 T HN 0.313 nan 8.240 nan 0.000 0.499 62 G N 1.433 110.169 108.800 -0.106 0.000 2.184 62 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 62 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 62 G C -0.070 174.668 174.900 -0.269 0.000 0.975 62 G CA 0.251 45.241 45.100 -0.183 0.000 0.642 62 G HN 0.703 nan 8.290 nan 0.000 0.536 63 Q N -0.782 118.908 119.800 -0.183 0.000 2.354 63 Q HA 0.558 4.898 4.340 0.000 0.000 0.244 63 Q C -0.538 175.305 176.000 -0.262 0.000 0.969 63 Q CA -0.142 55.586 55.803 -0.125 0.000 0.885 63 Q CB 0.685 29.399 28.738 -0.040 0.000 1.241 63 Q HN 0.429 nan 8.270 nan 0.000 0.461 64 Y N 0.455 120.723 120.300 -0.052 0.000 2.387 64 Y HA 0.277 4.827 4.550 0.000 0.000 0.336 64 Y C -0.139 175.716 175.900 -0.075 0.000 1.067 64 Y CA -1.010 57.063 58.100 -0.044 0.000 1.114 64 Y CB 0.989 39.431 38.460 -0.030 0.000 1.208 64 Y HN 0.490 nan 8.280 nan 0.000 0.458 65 L N 3.134 124.416 121.223 0.099 0.000 2.453 65 L HA 0.572 4.913 4.340 0.000 0.000 0.272 65 L C -0.266 176.692 176.870 0.146 0.000 1.182 65 L CA 0.308 55.160 54.840 0.020 0.000 0.858 65 L CB -0.182 41.817 42.059 -0.099 0.000 1.120 65 L HN 0.730 nan 8.230 nan 0.000 0.474 66 A N 6.292 129.076 122.820 -0.061 0.000 2.572 66 A HA 0.725 5.045 4.320 0.000 0.000 0.295 66 A C -1.174 176.445 177.584 0.057 0.000 1.072 66 A CA -0.670 51.300 52.037 -0.111 0.000 0.691 66 A CB 1.403 19.994 19.000 -0.681 0.000 1.291 66 A HN 0.779 nan 8.150 nan 0.000 0.404 67 M N 2.427 122.172 119.600 0.242 0.000 2.190 67 M HA 0.444 4.924 4.480 0.000 0.000 0.312 67 M C -1.117 175.436 176.300 0.422 0.000 0.990 67 M CA -0.580 54.934 55.300 0.357 0.000 0.927 67 M CB 1.239 34.075 32.600 0.393 0.000 1.571 67 M HN 0.934 nan 8.290 nan 0.000 0.427 68 D N 2.164 122.820 120.400 0.426 0.000 2.433 68 D HA 0.190 4.830 4.640 0.000 0.000 0.255 68 D C 1.051 177.516 176.300 0.276 0.000 1.226 68 D CA -0.015 54.182 54.000 0.329 0.000 1.015 68 D CB 0.283 41.156 40.800 0.123 0.000 1.091 68 D HN 0.696 nan 8.370 nan 0.000 0.527 69 T N -3.976 110.729 114.554 0.252 0.000 3.025 69 T HA -0.129 4.221 4.350 0.000 0.000 0.270 69 T C 0.746 175.558 174.700 0.187 0.000 1.126 69 T CA 0.860 63.106 62.100 0.242 0.000 1.105 69 T CB -0.278 68.719 68.868 0.215 0.000 0.884 69 T HN 0.359 nan 8.240 nan 0.000 0.522 70 D N 0.902 121.343 120.400 0.069 0.000 2.349 70 D HA 0.229 4.869 4.640 0.000 0.000 0.214 70 D C 1.591 177.684 176.300 -0.344 0.000 1.063 70 D CA 0.719 54.697 54.000 -0.037 0.000 0.847 70 D CB 0.268 41.040 40.800 -0.045 0.000 0.933 70 D HN 0.618 nan 8.370 nan 0.000 0.513 71 G N 1.200 109.765 108.800 -0.392 0.000 2.141 71 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 71 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 71 G C 0.190 174.904 174.900 -0.310 0.000 0.982 71 G CA -0.140 44.520 45.100 -0.733 0.000 0.662 71 G HN 0.279 nan 8.290 nan 0.000 0.527 72 L N 0.675 121.833 121.223 -0.108 0.000 2.307 72 L HA 0.607 4.947 4.340 0.000 0.000 0.282 72 L C 1.116 178.071 176.870 0.142 0.000 1.051 72 L CA -1.068 53.764 54.840 -0.014 0.000 0.804 72 L CB 1.290 43.337 42.059 -0.020 0.000 1.197 72 L HN 0.025 nan 8.230 nan 0.000 0.431 73 L N 3.345 124.644 121.223 0.127 0.000 2.436 73 L HA 0.378 4.718 4.340 0.000 0.000 0.265 73 L C -0.679 176.349 176.870 0.264 0.000 1.168 73 L CA -0.312 54.633 54.840 0.175 0.000 0.815 73 L CB 0.555 42.655 42.059 0.069 0.000 1.109 73 L HN 0.538 nan 8.230 nan 0.000 0.462 74 Y N -0.607 119.730 120.300 0.061 0.000 2.677 74 Y HA 0.636 5.186 4.550 0.000 0.000 0.334 74 Y C -0.412 175.526 175.900 0.063 0.000 1.196 74 Y CA -1.544 56.583 58.100 0.045 0.000 1.059 74 Y CB 0.894 39.379 38.460 0.041 0.000 1.315 74 Y HN 0.487 nan 8.280 nan 0.000 0.455 75 G N 1.292 110.117 108.800 0.042 0.000 2.320 75 G HA2 0.442 4.403 3.960 0.000 0.000 0.300 75 G HA3 0.442 4.403 3.960 0.000 0.000 0.300 75 G C -0.884 174.025 174.900 0.015 0.000 1.126 75 G CA -0.351 44.726 45.100 -0.039 0.000 0.896 75 G HN 0.745 nan 8.290 nan 0.000 0.436 76 S N 1.341 116.992 115.700 -0.081 0.000 2.541 76 S HA 0.224 4.694 4.470 0.000 0.000 0.283 76 S C 1.192 175.879 174.600 0.146 0.000 1.196 76 S CA -0.665 57.575 58.200 0.066 0.000 1.062 76 S CB 1.377 64.561 63.200 -0.026 0.000 1.009 76 S HN 0.535 nan 8.310 nan 0.000 0.502 77 Q N 1.580 121.469 119.800 0.149 0.000 2.297 77 Q HA 0.042 4.382 4.340 0.000 0.000 0.204 77 Q C 0.878 176.968 176.000 0.151 0.000 0.962 77 Q CA 0.887 56.767 55.803 0.128 0.000 0.879 77 Q CB -0.303 28.491 28.738 0.092 0.000 0.947 77 Q HN 0.881 nan 8.270 nan 0.000 0.462 78 T N -1.829 112.788 114.554 0.106 0.000 2.907 78 T HA 0.479 4.829 4.350 0.000 0.000 0.292 78 T C -2.787 171.767 174.700 -0.244 0.000 1.043 78 T CA -2.172 59.916 62.100 -0.021 0.000 1.003 78 T CB 2.880 71.723 68.868 -0.042 0.000 1.084 78 T HN -0.162 nan 8.240 nan 0.000 0.483 79 P HA 0.249 nan 4.420 nan 0.000 0.226 79 P C -0.933 176.106 177.300 -0.434 0.000 1.832 79 P CA -0.381 62.112 63.100 -1.011 0.000 1.092 79 P CB -0.475 30.095 31.700 -1.883 0.000 1.873 80 N N 0.444 119.043 118.700 -0.169 0.000 2.593 80 N HA 0.059 4.799 4.740 0.000 0.000 0.304 80 N C 1.287 176.805 175.510 0.013 0.000 1.296 80 N CA -0.786 52.234 53.050 -0.051 0.000 0.950 80 N CB 0.056 38.526 38.487 -0.028 0.000 1.127 80 N HN 0.119 nan 8.380 nan 0.000 0.587 81 E N -1.003 119.189 120.200 -0.012 0.000 2.209 81 E HA -0.249 4.101 4.350 0.000 0.000 0.196 81 E C 0.569 177.110 176.600 -0.098 0.000 0.993 81 E CA 1.341 57.709 56.400 -0.053 0.000 0.819 81 E CB -0.443 29.218 29.700 -0.064 0.000 0.745 81 E HN 0.676 nan 8.360 nan 0.000 0.477 82 E N -0.175 119.998 120.200 -0.046 0.000 2.481 82 E HA -0.014 4.336 4.350 0.000 0.000 0.195 82 E C 1.102 177.614 176.600 -0.147 0.000 1.047 82 E CA 0.463 56.837 56.400 -0.044 0.000 0.867 82 E CB 0.197 29.968 29.700 0.119 0.000 0.858 82 E HN 0.393 nan 8.360 nan 0.000 0.513 83 C N 0.657 119.893 119.300 -0.106 0.000 2.906 83 C HA 0.277 4.738 4.460 0.000 0.000 0.274 83 C C 0.952 175.862 174.990 -0.132 0.000 1.257 83 C CA -0.549 58.462 59.018 -0.012 0.000 1.695 83 C CB -0.541 27.294 27.740 0.159 0.000 1.958 83 C HN 0.254 nan 8.230 nan 0.000 0.619 84 L N 1.501 122.493 121.223 -0.385 0.000 2.290 84 L HA 0.463 4.804 4.340 0.000 0.000 0.284 84 L C -0.772 175.728 176.870 -0.617 0.000 1.078 84 L CA 0.197 54.745 54.840 -0.487 0.000 0.815 84 L CB 0.658 42.474 42.059 -0.405 0.000 1.162 84 L HN 0.168 nan 8.230 nan 0.000 0.435 85 F N 3.128 123.009 119.950 -0.116 0.000 2.577 85 F HA 0.471 4.998 4.527 0.000 0.000 0.318 85 F C -0.175 175.628 175.800 0.005 0.000 1.065 85 F CA -0.738 57.260 58.000 -0.002 0.000 0.929 85 F CB 1.674 40.736 39.000 0.104 0.000 1.237 85 F HN 0.135 nan 8.300 nan 0.000 0.468 86 L N 2.166 123.505 121.223 0.193 0.000 2.261 86 L HA 0.339 4.679 4.340 0.000 0.000 0.289 86 L C -0.019 176.892 176.870 0.069 0.000 1.059 86 L CA -0.301 54.598 54.840 0.099 0.000 0.816 86 L CB 0.850 42.947 42.059 0.062 0.000 1.191 86 L HN 0.640 nan 8.230 nan 0.000 0.431 87 E N 5.214 125.424 120.200 0.016 0.000 2.152 87 E HA 0.290 4.640 4.350 0.000 0.000 0.285 87 E C -0.795 175.704 176.600 -0.169 0.000 1.043 87 E CA -0.640 55.648 56.400 -0.186 0.000 0.839 87 E CB 0.683 30.370 29.700 -0.022 0.000 1.069 87 E HN 0.446 nan 8.360 nan 0.000 0.399 88 R N 3.254 123.640 120.500 -0.189 0.000 2.795 88 R HA 0.365 4.705 4.340 0.000 0.000 0.275 88 R C -0.695 175.578 176.300 -0.045 0.000 0.981 88 R CA -1.154 54.894 56.100 -0.087 0.000 0.917 88 R CB 1.186 31.502 30.300 0.026 0.000 1.202 88 R HN 0.525 nan 8.270 nan 0.000 0.469 89 L N 1.258 122.470 121.223 -0.018 0.000 2.417 89 L HA 0.300 4.640 4.340 0.000 0.000 0.268 89 L C -0.288 176.642 176.870 0.100 0.000 1.158 89 L CA 0.417 55.273 54.840 0.026 0.000 0.819 89 L CB 0.566 42.629 42.059 0.007 0.000 1.112 89 L HN 0.585 nan 8.230 nan 0.000 0.458 90 E N 2.163 122.457 120.200 0.157 0.000 2.331 90 E HA 0.313 4.663 4.350 0.000 0.000 0.275 90 E C -0.802 175.955 176.600 0.262 0.000 0.895 90 E CA -0.303 56.225 56.400 0.213 0.000 0.753 90 E CB 1.198 31.038 29.700 0.234 0.000 1.216 90 E HN 0.599 nan 8.360 nan 0.000 0.434 91 E N 2.572 122.897 120.200 0.209 0.000 2.440 91 E HA -0.332 4.018 4.350 0.000 0.000 0.246 91 E C -0.669 176.026 176.600 0.158 0.000 1.165 91 E CA 0.820 57.340 56.400 0.200 0.000 0.726 91 E CB -1.545 28.336 29.700 0.302 0.000 1.271 91 E HN 0.781 nan 8.360 nan 0.000 0.397 92 N N -2.133 116.638 118.700 0.118 0.000 2.714 92 N HA -0.283 4.457 4.740 0.000 0.000 0.250 92 N C 0.298 175.868 175.510 0.100 0.000 1.117 92 N CA 1.658 54.757 53.050 0.081 0.000 0.719 92 N CB -0.817 37.702 38.487 0.054 0.000 1.081 92 N HN 0.670 nan 8.380 nan 0.000 0.557 93 H N -2.907 116.125 119.070 -0.062 0.000 1.801 93 H HA 0.225 4.781 4.556 0.000 0.000 0.144 93 H C -0.224 174.976 175.328 -0.213 0.000 1.031 93 H CA 0.138 56.057 56.048 -0.215 0.000 0.932 93 H CB 0.208 29.699 29.762 -0.453 0.000 0.732 93 H HN 0.140 nan 8.280 nan 0.000 0.326 94 Y N 0.926 121.243 120.300 0.028 0.000 2.282 94 Y HA 0.377 4.927 4.550 0.000 0.000 0.335 94 Y C 0.192 176.095 175.900 0.005 0.000 1.335 94 Y CA -0.513 57.580 58.100 -0.013 0.000 1.529 94 Y CB 0.344 38.849 38.460 0.076 0.000 1.429 94 Y HN 0.183 nan 8.280 nan 0.000 0.563 95 N N -0.382 118.470 118.700 0.254 0.000 2.372 95 N HA 0.418 5.158 4.740 0.000 0.000 0.291 95 N C -1.071 174.490 175.510 0.086 0.000 1.024 95 N CA -0.678 52.419 53.050 0.079 0.000 0.873 95 N CB 1.597 40.134 38.487 0.083 0.000 1.206 95 N HN 0.625 nan 8.380 nan 0.000 0.486 96 T N -1.378 113.124 114.554 -0.088 0.000 2.932 96 T HA 0.626 4.976 4.350 0.000 0.000 0.289 96 T C -1.093 173.423 174.700 -0.306 0.000 1.039 96 T CA -0.591 61.546 62.100 0.061 0.000 1.024 96 T CB 1.012 70.037 68.868 0.262 0.000 1.090 96 T HN 0.271 nan 8.240 nan 0.000 0.496 97 Y N 0.471 120.912 120.300 0.235 0.000 2.349 97 Y HA 0.546 5.096 4.550 0.000 0.000 0.324 97 Y C -0.183 175.832 175.900 0.192 0.000 1.005 97 Y CA -1.123 57.045 58.100 0.114 0.000 1.240 97 Y CB 1.198 39.548 38.460 -0.183 0.000 1.117 97 Y HN 0.569 nan 8.280 nan 0.000 0.463 98 I N 2.138 122.834 120.570 0.210 0.000 2.392 98 I HA 0.226 4.396 4.170 0.000 0.000 0.295 98 I C 0.422 176.667 176.117 0.213 0.000 0.985 98 I CA -0.828 60.471 61.300 -0.003 0.000 1.221 98 I CB 1.710 39.539 38.000 -0.285 0.000 1.366 98 I HN 0.513 nan 8.210 nan 0.000 0.467 99 S N 5.652 121.477 115.700 0.210 0.000 2.546 99 S HA -0.029 4.441 4.470 0.000 0.000 0.290 99 S C 1.169 175.704 174.600 -0.108 0.000 1.262 99 S CA -0.034 58.177 58.200 0.018 0.000 1.083 99 S CB 0.383 63.715 63.200 0.219 0.000 0.859 99 S HN 0.756 nan 8.310 nan 0.000 0.495 100 K N 4.501 124.757 120.400 -0.241 0.000 2.025 100 K HA -0.115 4.205 4.320 0.000 0.000 0.207 100 K C 2.116 178.589 176.600 -0.212 0.000 1.049 100 K CA 1.482 57.658 56.287 -0.185 0.000 0.933 100 K CB -0.238 32.142 32.500 -0.199 0.000 0.714 100 K HN 0.735 nan 8.250 nan 0.000 0.438 101 K N -0.299 119.927 120.400 -0.289 0.000 2.103 101 K HA -0.162 4.158 4.320 0.000 0.000 0.207 101 K C 0.760 177.019 176.600 -0.568 0.000 1.048 101 K CA 1.408 57.445 56.287 -0.417 0.000 0.930 101 K CB 0.018 32.221 32.500 -0.495 0.000 0.716 101 K HN 0.343 nan 8.250 nan 0.000 0.444 102 H N -0.860 118.121 119.070 -0.149 0.000 2.503 102 H HA 0.246 4.802 4.556 0.000 0.000 0.296 102 H C 1.023 176.190 175.328 -0.269 0.000 1.097 102 H CA 0.377 56.260 56.048 -0.274 0.000 1.055 102 H CB 0.775 30.351 29.762 -0.310 0.000 1.580 102 H HN 0.280 nan 8.280 nan 0.000 0.546 103 A N 1.468 124.207 122.820 -0.135 0.000 1.978 103 A HA -0.188 4.132 4.320 0.000 0.000 0.220 103 A C 2.304 179.818 177.584 -0.116 0.000 1.170 103 A CA 1.632 53.600 52.037 -0.116 0.000 0.636 103 A CB -0.068 18.880 19.000 -0.087 0.000 0.810 103 A HN 0.453 nan 8.150 nan 0.000 0.448 104 E N 0.710 120.831 120.200 -0.132 0.000 2.347 104 E HA -0.158 4.193 4.350 0.000 0.000 0.196 104 E C 1.185 177.703 176.600 -0.138 0.000 1.008 104 E CA 1.273 57.609 56.400 -0.106 0.000 0.852 104 E CB -0.289 29.350 29.700 -0.102 0.000 0.783 104 E HN 0.669 nan 8.360 nan 0.000 0.505 105 K N 0.229 120.468 120.400 -0.269 0.000 2.393 105 K HA 0.072 4.392 4.320 0.000 0.000 0.193 105 K C -0.168 176.344 176.600 -0.146 0.000 1.026 105 K CA 0.205 56.261 56.287 -0.386 0.000 1.064 105 K CB 0.086 31.894 32.500 -1.154 0.000 0.833 105 K HN -0.033 nan 8.250 nan 0.000 0.521 106 N N 0.374 119.022 118.700 -0.087 0.000 2.738 106 N HA -0.148 4.592 4.740 0.000 0.000 0.249 106 N C -1.678 173.907 175.510 0.126 0.000 1.047 106 N CA 0.687 53.712 53.050 -0.042 0.000 0.707 106 N CB -1.218 37.376 38.487 0.178 0.000 0.937 106 N HN 0.243 nan 8.380 nan 0.000 0.545 107 W N 0.657 121.860 121.300 -0.161 0.000 2.331 107 W HA 0.502 5.162 4.660 0.000 0.000 0.306 107 W C 0.365 176.813 176.519 -0.118 0.000 1.162 107 W CA -0.586 56.742 57.345 -0.029 0.000 1.232 107 W CB -0.256 29.220 29.460 0.026 0.000 1.235 107 W HN -0.014 nan 8.180 nan 0.000 0.479 108 F N 1.331 121.411 119.950 0.216 0.000 2.483 108 F HA 0.497 5.024 4.527 0.000 0.000 0.329 108 F C 0.399 176.286 175.800 0.146 0.000 1.064 108 F CA -1.316 56.781 58.000 0.161 0.000 0.986 108 F CB 0.648 39.684 39.000 0.059 0.000 1.218 108 F HN -0.271 nan 8.300 nan 0.000 0.484 109 V N 1.400 121.528 119.914 0.358 0.000 2.530 109 V HA 0.685 4.806 4.120 0.000 0.000 0.282 109 V C 0.336 176.621 176.094 0.319 0.000 1.048 109 V CA -0.013 62.385 62.300 0.162 0.000 0.997 109 V CB 0.650 32.380 31.823 -0.155 0.000 0.987 109 V HN 0.900 nan 8.190 nan 0.000 0.477 110 G N 4.207 113.154 108.800 0.245 0.000 2.703 110 G HA2 0.632 4.593 3.960 0.000 0.000 0.294 110 G HA3 0.632 4.593 3.960 0.000 0.000 0.294 110 G C -1.824 173.141 174.900 0.109 0.000 1.451 110 G CA -0.732 44.505 45.100 0.229 0.000 0.869 110 G HN 0.571 nan 8.290 nan 0.000 0.516 111 L N 0.976 122.197 121.223 -0.003 0.000 2.365 111 L HA 0.507 4.848 4.340 0.000 0.000 0.273 111 L C 0.409 177.189 176.870 -0.152 0.000 1.000 111 L CA -0.974 53.819 54.840 -0.079 0.000 0.819 111 L CB 2.353 44.363 42.059 -0.082 0.000 1.284 111 L HN 0.434 nan 8.230 nan 0.000 0.418 112 K N 1.368 121.676 120.400 -0.152 0.000 2.118 112 K HA 0.214 4.535 4.320 0.000 0.000 0.240 112 K C 0.632 177.150 176.600 -0.137 0.000 1.035 112 K CA -0.514 55.690 56.287 -0.140 0.000 0.899 112 K CB 0.876 33.306 32.500 -0.118 0.000 1.085 112 K HN 0.429 nan 8.250 nan 0.000 0.498 113 K N 0.842 121.192 120.400 -0.082 0.000 2.283 113 K HA -0.140 4.180 4.320 0.000 0.000 0.202 113 K C 1.327 177.959 176.600 0.053 0.000 1.048 113 K CA 1.506 57.789 56.287 -0.008 0.000 0.948 113 K CB -0.197 32.289 32.500 -0.024 0.000 0.742 113 K HN 0.598 nan 8.250 nan 0.000 0.458 114 N N -0.777 117.890 118.700 -0.055 0.000 2.322 114 N HA 0.007 4.747 4.740 0.000 0.000 0.194 114 N C 0.915 176.289 175.510 -0.226 0.000 1.126 114 N CA 0.385 53.401 53.050 -0.057 0.000 0.845 114 N CB 0.669 39.126 38.487 -0.049 0.000 0.976 114 N HN 0.123 nan 8.380 nan 0.000 0.475 115 G N -0.027 108.405 108.800 -0.613 0.000 2.217 115 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 115 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 115 G C 0.002 174.661 174.900 -0.402 0.000 0.990 115 G CA 0.156 44.680 45.100 -0.960 0.000 0.627 115 G HN 0.404 nan 8.290 nan 0.000 0.522 116 S N 0.555 116.110 115.700 -0.241 0.000 2.584 116 S HA 0.510 4.980 4.470 0.000 0.000 0.273 116 S C 1.103 175.631 174.600 -0.120 0.000 1.311 116 S CA -0.028 58.089 58.200 -0.139 0.000 1.034 116 S CB 1.109 64.251 63.200 -0.098 0.000 0.939 116 S HN 1.328 nan 8.310 nan 0.000 0.513 117 C N 2.505 121.759 119.300 -0.075 0.000 2.604 117 C HA 0.530 4.991 4.460 0.000 0.000 0.396 117 C C 0.381 175.339 174.990 -0.054 0.000 1.282 117 C CA -1.219 57.771 59.018 -0.048 0.000 2.292 117 C CB -0.682 27.047 27.740 -0.019 0.000 2.633 117 C HN 0.745 nan 8.230 nan 0.000 0.620 118 K N 1.245 121.617 120.400 -0.046 0.000 2.107 118 K HA 0.371 4.691 4.320 0.000 0.000 0.251 118 K C 0.156 176.709 176.600 -0.078 0.000 1.012 118 K CA -0.213 56.034 56.287 -0.066 0.000 0.920 118 K CB 0.614 33.074 32.500 -0.068 0.000 1.033 118 K HN 0.693 nan 8.250 nan 0.000 0.478 119 R N 0.115 120.542 120.500 -0.121 0.000 2.428 119 R HA 0.108 4.448 4.340 0.000 0.000 0.294 119 R C 1.398 177.520 176.300 -0.296 0.000 1.000 119 R CA -0.287 55.693 56.100 -0.201 0.000 0.960 119 R CB 1.101 31.277 30.300 -0.206 0.000 1.076 119 R HN 0.910 nan 8.270 nan 0.000 0.475 120 G N 3.511 112.007 108.800 -0.506 0.000 2.574 120 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 120 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 120 G C -0.988 173.440 174.900 -0.788 0.000 1.173 120 G CA 0.737 45.381 45.100 -0.759 0.000 0.772 120 G HN 0.480 nan 8.290 nan 0.000 0.585 121 P HA -0.045 nan 4.420 nan 0.000 0.223 121 P C 1.627 178.913 177.300 -0.024 0.000 1.144 121 P CA 0.796 63.771 63.100 -0.208 0.000 0.783 121 P CB 0.159 31.769 31.700 -0.151 0.000 0.771 122 R N -1.025 119.422 120.500 -0.089 0.000 2.393 122 R HA 0.177 4.518 4.340 0.000 0.000 0.244 122 R C 0.794 177.076 176.300 -0.029 0.000 0.920 122 R CA 0.423 56.510 56.100 -0.022 0.000 1.076 122 R CB -0.727 29.537 30.300 -0.060 0.000 1.119 122 R HN 0.280 nan 8.270 nan 0.000 0.524 123 T N -0.733 113.825 114.554 0.007 0.000 2.945 123 T HA 0.616 4.966 4.350 0.000 0.000 0.286 123 T C -0.330 174.450 174.700 0.134 0.000 1.025 123 T CA -0.618 61.467 62.100 -0.024 0.000 1.039 123 T CB 1.802 70.752 68.868 0.137 0.000 1.068 123 T HN 0.468 nan 8.240 nan 0.000 0.497 124 H N -2.242 116.841 119.070 0.022 0.000 2.969 124 H HA 0.411 4.967 4.556 0.000 0.000 0.304 124 H C -1.876 173.334 175.328 -0.196 0.000 1.400 124 H CA -1.232 54.865 56.048 0.082 0.000 1.182 124 H CB -0.483 29.362 29.762 0.138 0.000 1.865 124 H HN 0.571 nan 8.280 nan 0.000 0.512 125 Y N 0.873 121.287 120.300 0.191 0.000 2.683 125 Y HA 0.279 4.829 4.550 0.000 0.000 0.340 125 Y C 2.023 177.984 175.900 0.101 0.000 1.245 125 Y CA 2.554 60.671 58.100 0.028 0.000 1.485 125 Y CB 0.413 38.981 38.460 0.180 0.000 1.328 125 Y HN 1.196 nan 8.280 nan 0.000 0.603 126 G N 1.092 109.993 108.800 0.168 0.000 2.213 126 G HA2 -0.234 3.727 3.960 0.000 0.000 0.236 126 G HA3 -0.234 3.727 3.960 0.000 0.000 0.236 126 G C 0.143 175.038 174.900 -0.009 0.000 0.991 126 G CA -0.096 45.069 45.100 0.107 0.000 0.629 126 G HN 0.555 nan 8.290 nan 0.000 0.517 127 Q N 0.008 119.715 119.800 -0.156 0.000 2.312 127 Q HA 0.482 4.822 4.340 0.000 0.000 0.236 127 Q C 0.968 176.812 176.000 -0.259 0.000 0.965 127 Q CA -0.439 55.213 55.803 -0.252 0.000 0.894 127 Q CB 0.715 29.193 28.738 -0.433 0.000 1.225 127 Q HN 0.074 nan 8.270 nan 0.000 0.478 128 K N 0.614 120.867 120.400 -0.244 0.000 2.262 128 K HA 0.029 4.349 4.320 0.000 0.000 0.200 128 K C 1.680 178.070 176.600 -0.350 0.000 1.049 128 K CA 0.810 56.924 56.287 -0.288 0.000 0.979 128 K CB -0.154 32.211 32.500 -0.225 0.000 0.773 128 K HN 0.647 nan 8.250 nan 0.000 0.474 129 A N 2.093 124.729 122.820 -0.307 0.000 2.019 129 A HA -0.105 4.215 4.320 0.000 0.000 0.219 129 A C 2.027 179.412 177.584 -0.331 0.000 1.164 129 A CA 1.199 53.053 52.037 -0.305 0.000 0.644 129 A CB -0.719 18.145 19.000 -0.226 0.000 0.805 129 A HN 0.441 nan 8.150 nan 0.000 0.449 130 I N -3.174 117.206 120.570 -0.317 0.000 3.684 130 I HA 0.275 4.445 4.170 0.000 0.000 0.304 130 I C -0.187 175.843 176.117 -0.144 0.000 1.278 130 I CA -0.116 61.079 61.300 -0.174 0.000 1.272 130 I CB -0.118 37.633 38.000 -0.416 0.000 1.029 130 I HN -0.006 nan 8.210 nan 0.000 0.458 131 L N 2.131 123.105 121.223 -0.416 0.000 2.281 131 L HA 0.437 4.777 4.340 0.000 0.000 0.285 131 L C -0.912 175.646 176.870 -0.520 0.000 1.074 131 L CA -0.164 54.425 54.840 -0.417 0.000 0.817 131 L CB 0.555 42.133 42.059 -0.802 0.000 1.168 131 L HN 0.019 nan 8.230 nan 0.000 0.434 132 F N 3.579 123.573 119.950 0.074 0.000 2.561 132 F HA 0.608 5.135 4.527 0.000 0.000 0.321 132 F C -0.317 175.661 175.800 0.297 0.000 1.065 132 F CA -0.828 57.279 58.000 0.178 0.000 0.934 132 F CB 2.011 41.162 39.000 0.252 0.000 1.215 132 F HN 0.171 nan 8.300 nan 0.000 0.471 133 L N 5.290 126.807 121.223 0.491 0.000 2.376 133 L HA 0.626 4.966 4.340 0.000 0.000 0.275 133 L C -2.650 174.428 176.870 0.348 0.000 0.987 133 L CA -2.288 52.773 54.840 0.369 0.000 0.828 133 L CB 1.820 44.101 42.059 0.370 0.000 1.249 133 L HN 0.200 nan 8.230 nan 0.000 0.409 134 P HA 0.274 nan 4.420 nan 0.000 0.276 134 P C -1.303 176.095 177.300 0.164 0.000 1.230 134 P CA -0.077 63.151 63.100 0.213 0.000 0.776 134 P CB 1.138 32.938 31.700 0.167 0.000 0.888 135 L N 4.386 125.706 121.223 0.161 0.000 2.371 135 L HA 0.517 4.857 4.340 0.000 0.000 0.262 135 L C -2.262 174.640 176.870 0.052 0.000 1.006 135 L CA -2.775 52.129 54.840 0.105 0.000 0.818 135 L CB 2.755 44.898 42.059 0.139 0.000 1.354 135 L HN 0.199 nan 8.230 nan 0.000 0.415 136 P HA 0.072 nan 4.420 nan 0.000 0.272 136 P C -0.221 177.057 177.300 -0.037 0.000 1.223 136 P CA -0.212 62.886 63.100 -0.003 0.000 0.784 136 P CB 1.041 32.738 31.700 -0.006 0.000 0.923 137 V N 0.000 119.886 119.914 -0.047 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 137 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556