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 1pzz_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES 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 0.000 175.822 175.800 0.037 0.000 0.967 1 F CA 0.000 58.022 58.000 0.037 0.000 1.383 1 F CB 0.000 39.017 39.000 0.027 0.000 1.145 2 N N 3.329 122.032 118.700 0.004 0.000 2.401 2 N HA 0.408 5.148 4.740 0.000 0.000 0.255 2 N C -0.498 174.934 175.510 -0.130 0.000 1.110 2 N CA 0.196 53.228 53.050 -0.030 0.000 0.949 2 N CB 1.295 39.791 38.487 0.017 0.000 1.110 2 N HN 0.328 nan 8.380 nan 0.000 0.490 3 L N 3.808 124.921 121.223 -0.184 0.000 2.334 3 L HA 0.532 4.872 4.340 0.000 0.000 0.275 3 L C -1.812 174.996 176.870 -0.103 0.000 1.036 3 L CA -1.857 52.860 54.840 -0.204 0.000 0.807 3 L CB 1.289 43.177 42.059 -0.286 0.000 1.231 3 L HN 0.228 nan 8.230 nan 0.000 0.438 4 P HA 0.262 nan 4.420 nan 0.000 0.274 4 P C -2.606 174.658 177.300 -0.060 0.000 1.231 4 P CA -1.109 61.960 63.100 -0.053 0.000 0.790 4 P CB 0.166 31.844 31.700 -0.036 0.000 0.951 5 P HA 0.429 nan 4.420 nan 0.000 0.279 5 P C -0.061 177.191 177.300 -0.080 0.000 1.276 5 P CA 0.143 63.208 63.100 -0.060 0.000 0.801 5 P CB 0.485 32.163 31.700 -0.037 0.000 1.127 6 G N 0.311 109.049 108.800 -0.103 0.000 2.617 6 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 6 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 6 G C -0.991 173.746 174.900 -0.271 0.000 1.214 6 G CA -0.400 44.622 45.100 -0.131 0.000 0.796 6 G HN 1.004 nan 8.290 nan 0.000 0.654 7 N N -1.498 117.033 118.700 -0.282 0.000 2.815 7 N HA 0.738 5.478 4.740 0.000 0.000 0.315 7 N C 0.017 175.266 175.510 -0.437 0.000 1.320 7 N CA -1.026 51.744 53.050 -0.467 0.000 0.846 7 N CB 0.727 39.085 38.487 -0.216 0.000 1.344 7 N HN 0.486 nan 8.380 nan 0.000 0.593 8 Y N -1.179 119.148 120.300 0.045 0.000 2.607 8 Y HA 0.435 4.985 4.550 0.000 0.000 0.266 8 Y C 1.144 177.068 175.900 0.040 0.000 1.178 8 Y CA -0.649 57.481 58.100 0.049 0.000 1.226 8 Y CB -0.098 38.401 38.460 0.064 0.000 1.144 8 Y HN 0.451 nan 8.280 nan 0.000 0.528 9 K N 0.993 121.452 120.400 0.099 0.000 2.032 9 K HA -0.114 4.206 4.320 0.000 0.000 0.209 9 K C 0.482 177.123 176.600 0.069 0.000 1.048 9 K CA 1.377 57.708 56.287 0.073 0.000 0.927 9 K CB 0.066 32.585 32.500 0.032 0.000 0.712 9 K HN 0.230 nan 8.250 nan 0.000 0.441 10 K N 0.419 120.855 120.400 0.060 0.000 2.238 10 K HA 0.305 4.625 4.320 0.000 0.000 0.239 10 K C -2.575 174.060 176.600 0.059 0.000 0.987 10 K CA -2.310 54.005 56.287 0.047 0.000 0.857 10 K CB 1.518 34.035 32.500 0.027 0.000 1.154 10 K HN -0.121 nan 8.250 nan 0.000 0.439 11 P HA 0.109 nan 4.420 nan 0.000 0.274 11 P C -1.299 176.021 177.300 0.033 0.000 1.256 11 P CA -0.204 62.916 63.100 0.032 0.000 0.795 11 P CB 0.729 32.432 31.700 0.005 0.000 1.038 12 K N -0.254 120.167 120.400 0.034 0.000 2.533 12 K HA 0.567 4.887 4.320 0.000 0.000 0.284 12 K C -1.054 175.573 176.600 0.046 0.000 1.025 12 K CA -1.046 55.268 56.287 0.045 0.000 0.900 12 K CB 0.955 33.504 32.500 0.080 0.000 1.519 12 K HN 0.245 nan 8.250 nan 0.000 0.432 13 L N 1.594 122.865 121.223 0.079 0.000 2.309 13 L HA 0.448 4.788 4.340 0.000 0.000 0.282 13 L C -0.378 176.658 176.870 0.276 0.000 1.036 13 L CA -1.090 53.836 54.840 0.143 0.000 0.806 13 L CB 1.098 43.204 42.059 0.077 0.000 1.220 13 L HN 0.380 nan 8.230 nan 0.000 0.429 14 L N 3.889 125.286 121.223 0.290 0.000 2.287 14 L HA 0.281 4.621 4.340 0.000 0.000 0.280 14 L C -0.695 176.503 176.870 0.547 0.000 1.055 14 L CA -0.474 54.562 54.840 0.327 0.000 0.863 14 L CB 0.434 42.502 42.059 0.014 0.000 1.245 14 L HN 0.474 nan 8.230 nan 0.000 0.432 15 Y N 3.867 124.409 120.300 0.403 0.000 2.393 15 Y HA 0.162 4.712 4.550 0.000 0.000 0.338 15 Y C 0.127 176.073 175.900 0.076 0.000 1.029 15 Y CA -0.361 57.840 58.100 0.169 0.000 1.239 15 Y CB 0.953 39.484 38.460 0.118 0.000 1.170 15 Y HN 0.569 nan 8.280 nan 0.000 0.515 16 C N 7.093 126.020 119.300 -0.621 0.000 2.325 16 C HA 0.251 4.711 4.460 0.000 0.000 0.347 16 C C 1.690 176.053 174.990 -1.046 0.000 1.263 16 C CA 0.292 58.744 59.018 -0.942 0.000 1.806 16 C CB -1.129 26.118 27.740 -0.820 0.000 2.405 16 C HN 1.078 nan 8.230 nan 0.000 0.537 17 S N 4.670 119.927 115.700 -0.738 0.000 2.419 17 S HA -0.185 4.285 4.470 0.000 0.000 0.233 17 S C 1.681 176.039 174.600 -0.403 0.000 1.016 17 S CA 1.804 59.730 58.200 -0.456 0.000 0.974 17 S CB -0.489 62.535 63.200 -0.295 0.000 0.786 17 S HN 0.898 nan 8.310 nan 0.000 0.492 18 N N 2.677 121.110 118.700 -0.444 0.000 2.000 18 N HA -0.048 4.692 4.740 0.000 0.000 0.198 18 N C 1.568 176.944 175.510 -0.223 0.000 1.057 18 N CA 2.227 55.096 53.050 -0.302 0.000 0.858 18 N CB -1.077 37.232 38.487 -0.296 0.000 1.057 18 N HN 0.532 nan 8.380 nan 0.000 0.423 19 G N -3.072 105.604 108.800 -0.206 0.000 3.192 19 G HA2 0.385 4.345 3.960 0.000 0.000 0.239 19 G HA3 0.385 4.345 3.960 0.000 0.000 0.239 19 G C 0.660 175.316 174.900 -0.407 0.000 1.084 19 G CA 0.336 45.342 45.100 -0.157 0.000 0.784 19 G HN 0.712 nan 8.290 nan 0.000 0.540 20 G N -0.089 108.381 108.800 -0.551 0.000 2.143 20 G HA2 -0.252 3.709 3.960 0.000 0.000 0.249 20 G HA3 -0.252 3.709 3.960 0.000 0.000 0.249 20 G C 0.093 174.528 174.900 -0.775 0.000 0.981 20 G CA 0.238 44.942 45.100 -0.660 0.000 0.665 20 G HN 0.710 nan 8.290 nan 0.000 0.528 21 H N -0.799 117.926 119.070 -0.574 0.000 2.562 21 H HA 0.595 5.151 4.556 0.000 0.000 0.352 21 H C 0.112 175.163 175.328 -0.460 0.000 1.125 21 H CA -0.076 55.721 56.048 -0.419 0.000 1.379 21 H CB 0.502 30.148 29.762 -0.193 0.000 1.464 21 H HN 0.141 nan 8.280 nan 0.000 0.563 22 F N 1.712 121.782 119.950 0.199 0.000 2.404 22 F HA 0.141 4.668 4.527 0.000 0.000 0.345 22 F C 0.134 176.026 175.800 0.153 0.000 1.110 22 F CA -0.971 57.143 58.000 0.190 0.000 1.130 22 F CB 0.543 39.642 39.000 0.165 0.000 1.129 22 F HN 0.319 nan 8.300 nan 0.000 0.500 23 L N 4.564 125.963 121.223 0.293 0.000 2.499 23 L HA 0.195 4.536 4.340 0.000 0.000 0.273 23 L C -0.005 176.933 176.870 0.113 0.000 1.195 23 L CA 0.432 55.359 54.840 0.146 0.000 0.882 23 L CB 0.054 42.111 42.059 -0.003 0.000 1.133 23 L HN 0.723 nan 8.230 nan 0.000 0.483 24 R N 5.335 125.881 120.500 0.076 0.000 2.621 24 R HA 0.619 4.959 4.340 0.000 0.000 0.292 24 R C -1.476 174.839 176.300 0.024 0.000 0.969 24 R CA -0.639 55.505 56.100 0.075 0.000 0.887 24 R CB 1.071 31.435 30.300 0.107 0.000 1.180 24 R HN 0.747 nan 8.270 nan 0.000 0.450 25 I N 6.477 127.058 120.570 0.018 0.000 2.390 25 I HA 0.240 4.410 4.170 0.000 0.000 0.283 25 I C -0.132 175.940 176.117 -0.075 0.000 1.016 25 I CA -0.661 60.623 61.300 -0.025 0.000 1.151 25 I CB 1.422 39.399 38.000 -0.039 0.000 1.293 25 I HN 0.464 nan 8.210 nan 0.000 0.458 26 L N 7.463 128.610 121.223 -0.127 0.000 2.466 26 L HA 0.243 4.583 4.340 0.000 0.000 0.257 26 L C -1.277 175.431 176.870 -0.270 0.000 1.189 26 L CA -1.348 53.314 54.840 -0.296 0.000 0.813 26 L CB 0.396 42.344 42.059 -0.185 0.000 1.118 26 L HN 0.305 nan 8.230 nan 0.000 0.471 27 P HA -0.174 nan 4.420 nan 0.000 0.218 27 P C 0.537 177.789 177.300 -0.081 0.000 1.148 27 P CA 1.130 64.125 63.100 -0.175 0.000 0.822 27 P CB 0.017 31.629 31.700 -0.147 0.000 0.784 28 D N -1.861 118.495 120.400 -0.074 0.000 2.336 28 D HA 0.061 4.702 4.640 0.000 0.000 0.229 28 D C 1.389 177.687 176.300 -0.002 0.000 1.061 28 D CA 0.625 54.608 54.000 -0.029 0.000 0.875 28 D CB -0.859 39.925 40.800 -0.026 0.000 0.904 28 D HN 0.240 nan 8.370 nan 0.000 0.525 29 G N -0.395 108.401 108.800 -0.006 0.000 2.175 29 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 29 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 29 G C 0.425 175.356 174.900 0.052 0.000 0.982 29 G CA 0.244 45.372 45.100 0.045 0.000 0.641 29 G HN 0.453 nan 8.290 nan 0.000 0.527 30 T N 0.998 115.559 114.554 0.011 0.000 2.916 30 T HA 0.461 4.811 4.350 0.000 0.000 0.303 30 T C 0.319 175.020 174.700 0.002 0.000 1.025 30 T CA 0.290 62.397 62.100 0.012 0.000 1.142 30 T CB 2.169 71.031 68.868 -0.011 0.000 0.947 30 T HN 0.508 nan 8.240 nan 0.000 0.544 31 V N 5.134 125.057 119.914 0.015 0.000 2.448 31 V HA 0.580 4.700 4.120 0.000 0.000 0.295 31 V C -0.205 175.884 176.094 -0.007 0.000 1.025 31 V CA -0.669 61.632 62.300 0.000 0.000 0.859 31 V CB 1.668 33.492 31.823 0.002 0.000 0.988 31 V HN 1.100 nan 8.190 nan 0.000 0.431 32 D N 3.340 123.735 120.400 -0.010 0.000 3.309 32 D HA 0.570 5.211 4.640 0.000 0.000 0.335 32 D C -0.248 176.044 176.300 -0.014 0.000 1.393 32 D CA -0.151 53.832 54.000 -0.027 0.000 0.963 32 D CB 1.509 42.289 40.800 -0.034 0.000 1.431 32 D HN 0.702 nan 8.370 nan 0.000 0.583 33 G N -1.644 107.121 108.800 -0.058 0.000 2.563 33 G HA2 0.559 4.519 3.960 0.000 0.000 0.302 33 G HA3 0.559 4.519 3.960 0.000 0.000 0.302 33 G C -1.382 173.576 174.900 0.095 0.000 1.301 33 G CA -0.427 44.669 45.100 -0.006 0.000 0.965 33 G HN 0.551 nan 8.290 nan 0.000 0.480 34 T N -0.794 113.922 114.554 0.269 0.000 2.900 34 T HA 0.455 4.805 4.350 0.000 0.000 0.303 34 T C 0.545 175.462 174.700 0.362 0.000 1.142 34 T CA -0.629 61.664 62.100 0.322 0.000 1.007 34 T CB 1.768 70.777 68.868 0.234 0.000 1.156 34 T HN 0.402 nan 8.240 nan 0.000 0.490 35 R N 0.936 121.588 120.500 0.252 0.000 2.312 35 R HA 0.177 4.517 4.340 0.000 0.000 0.205 35 R C -0.239 176.266 176.300 0.342 0.000 0.904 35 R CA -0.159 56.055 56.100 0.190 0.000 1.052 35 R CB 0.227 30.518 30.300 -0.014 0.000 1.014 35 R HN 0.505 nan 8.270 nan 0.000 0.503 36 D N 1.040 121.599 120.400 0.266 0.000 2.344 36 D HA 0.021 4.662 4.640 0.000 0.000 0.253 36 D C 0.660 177.026 176.300 0.109 0.000 1.255 36 D CA 0.102 54.203 54.000 0.168 0.000 0.894 36 D CB 0.714 41.579 40.800 0.109 0.000 1.067 36 D HN -0.043 nan 8.370 nan 0.000 0.492 37 R N 1.898 122.415 120.500 0.028 0.000 2.280 37 R HA -0.051 4.290 4.340 0.000 0.000 0.207 37 R C 1.734 177.953 176.300 -0.135 0.000 1.043 37 R CA 0.836 56.821 56.100 -0.192 0.000 1.006 37 R CB -0.001 30.180 30.300 -0.197 0.000 0.885 37 R HN 0.470 nan 8.270 nan 0.000 0.467 38 S N 0.015 115.681 115.700 -0.058 0.000 2.496 38 S HA -0.065 4.405 4.470 0.000 0.000 0.224 38 S C 0.740 175.302 174.600 -0.063 0.000 0.996 38 S CA -0.186 57.981 58.200 -0.056 0.000 0.927 38 S CB 0.004 63.188 63.200 -0.028 0.000 0.774 38 S HN 0.131 nan 8.310 nan 0.000 0.524 39 D N 1.750 122.125 120.400 -0.042 0.000 2.525 39 D HA -0.030 4.610 4.640 0.000 0.000 0.235 39 D C 0.357 176.589 176.300 -0.113 0.000 1.137 39 D CA 0.374 54.352 54.000 -0.037 0.000 0.868 39 D CB 0.666 41.489 40.800 0.039 0.000 1.180 39 D HN 0.258 nan 8.370 nan 0.000 0.465 40 Q N 2.252 121.914 119.800 -0.230 0.000 2.320 40 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 40 Q C 0.177 175.916 176.000 -0.435 0.000 0.910 40 Q CA 0.400 55.998 55.803 -0.341 0.000 0.946 40 Q CB 0.079 28.576 28.738 -0.402 0.000 1.062 40 Q HN 0.574 nan 8.270 nan 0.000 0.503 41 H N -0.442 118.619 119.070 -0.015 0.000 2.512 41 H HA 0.219 4.775 4.556 0.000 0.000 0.276 41 H C 1.442 176.764 175.328 -0.009 0.000 1.126 41 H CA -0.074 55.965 56.048 -0.015 0.000 1.060 41 H CB 0.359 30.118 29.762 -0.005 0.000 1.646 41 H HN 0.174 nan 8.280 nan 0.000 0.571 42 I N -2.605 117.993 120.570 0.046 0.000 4.139 42 I HA 0.225 4.395 4.170 0.000 0.000 0.335 42 I C -0.342 175.775 176.117 -0.000 0.000 1.327 42 I CA -0.338 60.989 61.300 0.045 0.000 1.112 42 I CB 0.380 38.410 38.000 0.050 0.000 1.058 42 I HN -0.113 nan 8.210 nan 0.000 0.396 43 Q N 3.199 122.980 119.800 -0.032 0.000 2.296 43 Q HA 0.565 4.905 4.340 0.000 0.000 0.263 43 Q C -0.934 175.046 176.000 -0.033 0.000 1.026 43 Q CA 0.675 56.454 55.803 -0.040 0.000 0.912 43 Q CB 1.276 29.982 28.738 -0.055 0.000 1.198 43 Q HN 0.444 nan 8.270 nan 0.000 0.407 44 L N 2.080 123.286 121.223 -0.028 0.000 2.346 44 L HA 0.492 4.832 4.340 0.000 0.000 0.276 44 L C -0.359 176.494 176.870 -0.027 0.000 1.006 44 L CA -1.234 53.579 54.840 -0.046 0.000 0.817 44 L CB 1.862 43.881 42.059 -0.067 0.000 1.272 44 L HN 0.429 nan 8.230 nan 0.000 0.421 45 Q N 2.775 122.551 119.800 -0.040 0.000 2.347 45 Q HA 0.549 4.890 4.340 0.000 0.000 0.262 45 Q C -1.440 174.562 176.000 0.004 0.000 0.980 45 Q CA -0.279 55.522 55.803 -0.004 0.000 0.867 45 Q CB 1.491 30.219 28.738 -0.016 0.000 1.242 45 Q HN 0.454 nan 8.270 nan 0.000 0.453 46 L N 2.576 123.824 121.223 0.042 0.000 2.343 46 L HA 0.714 5.054 4.340 0.000 0.000 0.275 46 L C -0.314 176.491 176.870 -0.109 0.000 1.056 46 L CA 0.100 54.925 54.840 -0.025 0.000 0.804 46 L CB 1.848 43.921 42.059 0.023 0.000 1.203 46 L HN 0.868 nan 8.230 nan 0.000 0.440 47 S N 0.929 116.502 115.700 -0.213 0.000 2.564 47 S HA 0.921 5.391 4.470 0.000 0.000 0.274 47 S C -0.816 173.611 174.600 -0.288 0.000 1.124 47 S CA -0.793 57.300 58.200 -0.178 0.000 0.869 47 S CB 1.640 64.896 63.200 0.092 0.000 1.105 47 S HN 0.764 nan 8.310 nan 0.000 0.472 48 A N 0.833 123.524 122.820 -0.215 0.000 2.304 48 A HA 0.788 5.108 4.320 0.000 0.000 0.301 48 A C 0.511 178.096 177.584 0.002 0.000 1.132 48 A CA -0.300 51.664 52.037 -0.121 0.000 0.819 48 A CB 0.977 20.013 19.000 0.060 0.000 1.094 48 A HN 0.971 nan 8.150 nan 0.000 0.492 49 E N 0.845 121.013 120.200 -0.053 0.000 3.592 49 E HA 0.343 4.693 4.350 0.000 0.000 0.326 49 E C 0.442 177.049 176.600 0.012 0.000 0.745 49 E CA 0.524 56.913 56.400 -0.019 0.000 1.407 49 E CB 0.122 29.726 29.700 -0.159 0.000 2.564 49 E HN 0.567 nan 8.360 nan 0.000 0.527 50 S N 0.840 116.540 115.700 -0.000 0.000 2.645 50 S HA 0.320 4.790 4.470 0.000 0.000 0.266 50 S C -0.251 174.402 174.600 0.089 0.000 1.258 50 S CA -0.675 57.551 58.200 0.044 0.000 0.990 50 S CB 0.182 63.402 63.200 0.034 0.000 0.967 50 S HN 0.311 nan 8.310 nan 0.000 0.556 51 N N 1.132 119.918 118.700 0.144 0.000 2.412 51 N HA 0.143 4.883 4.740 0.000 0.000 0.258 51 N C 1.185 176.847 175.510 0.255 0.000 1.236 51 N CA 1.227 54.408 53.050 0.217 0.000 0.882 51 N CB 0.408 39.072 38.487 0.295 0.000 1.066 51 N HN 0.967 nan 8.380 nan 0.000 0.465 52 G N 1.400 110.278 108.800 0.130 0.000 2.179 52 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 52 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 52 G C -0.240 174.689 174.900 0.048 0.000 0.977 52 G CA 0.110 45.215 45.100 0.009 0.000 0.641 52 G HN 0.644 nan 8.290 nan 0.000 0.533 53 E N -0.047 120.180 120.200 0.044 0.000 2.183 53 E HA 0.608 4.958 4.350 0.000 0.000 0.271 53 E C 0.093 176.629 176.600 -0.108 0.000 0.919 53 E CA -0.454 55.927 56.400 -0.031 0.000 0.781 53 E CB 2.728 32.378 29.700 -0.085 0.000 1.140 53 E HN 0.808 nan 8.360 nan 0.000 0.402 54 V N -0.234 119.613 119.914 -0.111 0.000 3.130 54 V HA 0.569 4.689 4.120 0.000 0.000 0.310 54 V C -1.436 174.551 176.094 -0.177 0.000 1.158 54 V CA -0.917 61.276 62.300 -0.178 0.000 1.029 54 V CB 1.242 33.008 31.823 -0.095 0.000 1.057 54 V HN 0.546 nan 8.190 nan 0.000 0.436 55 Y N 1.309 121.626 120.300 0.028 0.000 2.446 55 Y HA 0.766 5.316 4.550 0.000 0.000 0.338 55 Y C 0.095 176.047 175.900 0.086 0.000 1.055 55 Y CA -1.186 56.995 58.100 0.134 0.000 1.101 55 Y CB 2.042 40.603 38.460 0.169 0.000 1.221 55 Y HN 0.578 nan 8.280 nan 0.000 0.460 56 I N 3.574 124.307 120.570 0.272 0.000 2.420 56 I HA 0.317 4.487 4.170 0.000 0.000 0.282 56 I C -0.587 175.527 176.117 -0.004 0.000 1.019 56 I CA -0.683 60.631 61.300 0.023 0.000 1.130 56 I CB 1.208 39.096 38.000 -0.187 0.000 1.262 56 I HN 0.400 nan 8.210 nan 0.000 0.454 57 K N 4.236 124.572 120.400 -0.107 0.000 2.221 57 K HA 0.404 4.724 4.320 0.000 0.000 0.258 57 K C -0.198 176.265 176.600 -0.228 0.000 0.944 57 K CA -0.432 55.657 56.287 -0.330 0.000 0.823 57 K CB 1.869 34.029 32.500 -0.566 0.000 1.113 57 K HN 0.493 nan 8.250 nan 0.000 0.431 58 S N 2.151 117.713 115.700 -0.230 0.000 2.465 58 S HA -0.003 4.467 4.470 0.000 0.000 0.280 58 S C 1.248 175.775 174.600 -0.122 0.000 1.232 58 S CA -0.187 57.938 58.200 -0.124 0.000 1.066 58 S CB 0.459 63.612 63.200 -0.078 0.000 0.929 58 S HN 0.737 nan 8.310 nan 0.000 0.494 59 T N 2.172 116.677 114.554 -0.083 0.000 2.951 59 T HA -0.064 4.286 4.350 0.000 0.000 0.268 59 T C 1.430 176.101 174.700 -0.049 0.000 1.073 59 T CA 1.145 63.202 62.100 -0.070 0.000 1.134 59 T CB -0.269 68.567 68.868 -0.052 0.000 0.884 59 T HN 0.629 nan 8.240 nan 0.000 0.479 60 E N 1.987 122.172 120.200 -0.025 0.000 2.051 60 E HA -0.065 4.285 4.350 0.000 0.000 0.189 60 E C 2.300 178.917 176.600 0.028 0.000 0.979 60 E CA 1.831 58.232 56.400 0.001 0.000 0.803 60 E CB -0.431 29.279 29.700 0.016 0.000 0.761 60 E HN 0.734 nan 8.360 nan 0.000 0.451 61 T N -4.453 110.120 114.554 0.032 0.000 2.990 61 T HA 0.323 4.673 4.350 0.000 0.000 0.250 61 T C 1.527 176.204 174.700 -0.037 0.000 1.041 61 T CA 0.578 62.686 62.100 0.013 0.000 1.010 61 T CB 0.435 69.313 68.868 0.017 0.000 1.003 61 T HN 0.319 nan 8.240 nan 0.000 0.499 62 G N 1.343 110.088 108.800 -0.093 0.000 2.179 62 G HA2 -0.257 3.704 3.960 0.000 0.000 0.260 62 G HA3 -0.257 3.704 3.960 0.000 0.000 0.260 62 G C -0.100 174.660 174.900 -0.235 0.000 0.977 62 G CA 0.230 45.233 45.100 -0.163 0.000 0.641 62 G HN 0.705 nan 8.290 nan 0.000 0.533 63 Q N -0.835 118.866 119.800 -0.164 0.000 2.354 63 Q HA 0.579 4.919 4.340 0.000 0.000 0.244 63 Q C -0.519 175.332 176.000 -0.248 0.000 0.969 63 Q CA -0.245 55.497 55.803 -0.102 0.000 0.885 63 Q CB 0.704 29.424 28.738 -0.030 0.000 1.241 63 Q HN 0.412 nan 8.270 nan 0.000 0.461 64 Y N 0.450 120.721 120.300 -0.048 0.000 2.387 64 Y HA 0.284 4.834 4.550 0.000 0.000 0.336 64 Y C -0.147 175.716 175.900 -0.063 0.000 1.067 64 Y CA -0.986 57.092 58.100 -0.037 0.000 1.114 64 Y CB 0.958 39.400 38.460 -0.030 0.000 1.208 64 Y HN 0.494 nan 8.280 nan 0.000 0.458 65 L N 3.106 124.389 121.223 0.100 0.000 2.453 65 L HA 0.580 4.920 4.340 0.000 0.000 0.272 65 L C -0.270 176.683 176.870 0.140 0.000 1.182 65 L CA 0.325 55.182 54.840 0.028 0.000 0.858 65 L CB -0.127 41.889 42.059 -0.072 0.000 1.120 65 L HN 0.730 nan 8.230 nan 0.000 0.474 66 A N 6.203 128.981 122.820 -0.069 0.000 2.587 66 A HA 0.734 5.054 4.320 0.000 0.000 0.293 66 A C -1.192 176.399 177.584 0.011 0.000 1.087 66 A CA -0.676 51.278 52.037 -0.138 0.000 0.692 66 A CB 1.415 19.984 19.000 -0.718 0.000 1.291 66 A HN 0.786 nan 8.150 nan 0.000 0.407 67 M N 2.349 122.069 119.600 0.201 0.000 2.197 67 M HA 0.439 4.919 4.480 0.000 0.000 0.301 67 M C -1.134 175.410 176.300 0.408 0.000 0.987 67 M CA -0.577 54.924 55.300 0.335 0.000 0.921 67 M CB 1.278 34.116 32.600 0.396 0.000 1.569 67 M HN 0.946 nan 8.290 nan 0.000 0.431 68 D N 2.178 122.833 120.400 0.426 0.000 2.447 68 D HA 0.200 4.840 4.640 0.000 0.000 0.265 68 D C 1.024 177.484 176.300 0.267 0.000 1.250 68 D CA 0.015 54.221 54.000 0.344 0.000 1.046 68 D CB 0.294 41.191 40.800 0.162 0.000 1.095 68 D HN 0.691 nan 8.370 nan 0.000 0.555 69 T N -3.939 110.762 114.554 0.245 0.000 3.025 69 T HA -0.118 4.232 4.350 0.000 0.000 0.270 69 T C 0.700 175.504 174.700 0.173 0.000 1.126 69 T CA 0.861 63.103 62.100 0.238 0.000 1.105 69 T CB -0.276 68.723 68.868 0.218 0.000 0.884 69 T HN 0.373 nan 8.240 nan 0.000 0.522 70 D N 0.887 121.316 120.400 0.048 0.000 2.369 70 D HA 0.243 4.884 4.640 0.000 0.000 0.211 70 D C 1.542 177.608 176.300 -0.390 0.000 1.077 70 D CA 0.635 54.595 54.000 -0.066 0.000 0.842 70 D CB 0.301 41.068 40.800 -0.054 0.000 0.947 70 D HN 0.606 nan 8.370 nan 0.000 0.509 71 G N 1.101 109.640 108.800 -0.434 0.000 2.136 71 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 71 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 71 G C 0.166 174.887 174.900 -0.297 0.000 0.989 71 G CA -0.265 44.407 45.100 -0.715 0.000 0.682 71 G HN 0.204 nan 8.290 nan 0.000 0.522 72 L N 0.587 121.747 121.223 -0.104 0.000 2.325 72 L HA 0.565 4.905 4.340 0.000 0.000 0.279 72 L C 1.209 178.164 176.870 0.142 0.000 1.054 72 L CA -0.585 54.249 54.840 -0.008 0.000 0.804 72 L CB 1.193 43.247 42.059 -0.008 0.000 1.200 72 L HN 0.074 nan 8.230 nan 0.000 0.436 73 L N 3.839 125.137 121.223 0.125 0.000 2.418 73 L HA 0.368 4.708 4.340 0.000 0.000 0.265 73 L C -0.570 176.449 176.870 0.248 0.000 1.143 73 L CA -0.402 54.535 54.840 0.162 0.000 0.809 73 L CB 0.753 42.850 42.059 0.063 0.000 1.124 73 L HN 0.574 nan 8.230 nan 0.000 0.456 74 Y N -0.613 119.725 120.300 0.062 0.000 2.677 74 Y HA 0.639 5.190 4.550 0.000 0.000 0.334 74 Y C -0.386 175.551 175.900 0.062 0.000 1.196 74 Y CA -1.514 56.612 58.100 0.044 0.000 1.059 74 Y CB 0.944 39.428 38.460 0.040 0.000 1.315 74 Y HN 0.481 nan 8.280 nan 0.000 0.455 75 G N 1.311 110.155 108.800 0.074 0.000 2.327 75 G HA2 0.436 4.396 3.960 0.000 0.000 0.302 75 G HA3 0.436 4.396 3.960 0.000 0.000 0.302 75 G C -0.872 174.066 174.900 0.063 0.000 1.113 75 G CA -0.327 44.768 45.100 -0.008 0.000 0.921 75 G HN 0.748 nan 8.290 nan 0.000 0.425 76 S N 1.539 117.216 115.700 -0.039 0.000 2.541 76 S HA 0.218 4.689 4.470 0.000 0.000 0.283 76 S C 1.222 175.914 174.600 0.154 0.000 1.196 76 S CA -0.668 57.592 58.200 0.100 0.000 1.062 76 S CB 1.369 64.577 63.200 0.013 0.000 1.009 76 S HN 0.533 nan 8.310 nan 0.000 0.502 77 Q N 1.707 121.597 119.800 0.150 0.000 2.224 77 Q HA 0.033 4.374 4.340 0.000 0.000 0.203 77 Q C 0.870 176.956 176.000 0.143 0.000 0.970 77 Q CA 0.963 56.840 55.803 0.125 0.000 0.865 77 Q CB -0.348 28.443 28.738 0.089 0.000 0.922 77 Q HN 0.888 nan 8.270 nan 0.000 0.445 78 T N -1.827 112.787 114.554 0.100 0.000 2.906 78 T HA 0.488 4.839 4.350 0.000 0.000 0.295 78 T C -2.867 171.684 174.700 -0.248 0.000 1.061 78 T CA -2.186 59.895 62.100 -0.031 0.000 1.000 78 T CB 2.905 71.744 68.868 -0.049 0.000 1.103 78 T HN -0.171 nan 8.240 nan 0.000 0.486 79 P HA 0.275 nan 4.420 nan 0.000 0.262 79 P C -1.134 175.921 177.300 -0.410 0.000 1.620 79 P CA -0.287 62.209 63.100 -1.006 0.000 1.089 79 P CB -0.166 30.400 31.700 -1.890 0.000 1.601 80 N N 1.247 119.857 118.700 -0.151 0.000 2.989 80 N HA 0.141 4.881 4.740 0.000 0.000 0.338 80 N C 1.154 176.673 175.510 0.015 0.000 1.369 80 N CA -0.916 52.109 53.050 -0.042 0.000 0.794 80 N CB 0.248 38.719 38.487 -0.026 0.000 1.359 80 N HN 0.169 nan 8.380 nan 0.000 0.609 81 E N -0.883 119.307 120.200 -0.015 0.000 2.267 81 E HA -0.220 4.130 4.350 0.000 0.000 0.197 81 E C 0.513 177.050 176.600 -0.104 0.000 0.998 81 E CA 1.248 57.613 56.400 -0.059 0.000 0.830 81 E CB -0.400 29.260 29.700 -0.067 0.000 0.751 81 E HN 0.651 nan 8.360 nan 0.000 0.491 82 E N -0.124 120.046 120.200 -0.050 0.000 2.482 82 E HA -0.024 4.326 4.350 0.000 0.000 0.196 82 E C 1.211 177.717 176.600 -0.157 0.000 1.047 82 E CA 0.517 56.890 56.400 -0.045 0.000 0.869 82 E CB 0.167 29.934 29.700 0.112 0.000 0.836 82 E HN 0.397 nan 8.360 nan 0.000 0.520 83 C N 0.619 119.847 119.300 -0.119 0.000 2.791 83 C HA 0.259 4.719 4.460 0.000 0.000 0.270 83 C C 1.016 175.892 174.990 -0.189 0.000 1.257 83 C CA -0.519 58.478 59.018 -0.034 0.000 1.699 83 C CB -0.566 27.276 27.740 0.170 0.000 1.904 83 C HN 0.228 nan 8.230 nan 0.000 0.603 84 L N 1.339 122.307 121.223 -0.425 0.000 2.305 84 L HA 0.460 4.800 4.340 0.000 0.000 0.281 84 L C -0.735 175.724 176.870 -0.684 0.000 1.085 84 L CA 0.199 54.734 54.840 -0.510 0.000 0.813 84 L CB 0.629 42.443 42.059 -0.409 0.000 1.157 84 L HN 0.156 nan 8.230 nan 0.000 0.436 85 F N 2.871 122.766 119.950 -0.093 0.000 2.563 85 F HA 0.465 4.992 4.527 0.000 0.000 0.316 85 F C -0.172 175.633 175.800 0.008 0.000 1.076 85 F CA -0.762 57.243 58.000 0.009 0.000 0.921 85 F CB 1.639 40.711 39.000 0.120 0.000 1.209 85 F HN 0.137 nan 8.300 nan 0.000 0.462 86 L N 2.229 123.566 121.223 0.190 0.000 2.268 86 L HA 0.314 4.654 4.340 0.000 0.000 0.289 86 L C 0.048 176.948 176.870 0.051 0.000 1.064 86 L CA -0.253 54.640 54.840 0.088 0.000 0.824 86 L CB 0.709 42.798 42.059 0.052 0.000 1.202 86 L HN 0.655 nan 8.230 nan 0.000 0.433 87 E N 5.244 125.444 120.200 0.000 0.000 2.152 87 E HA 0.252 4.602 4.350 0.000 0.000 0.285 87 E C -0.757 175.733 176.600 -0.184 0.000 1.043 87 E CA -0.628 55.648 56.400 -0.206 0.000 0.839 87 E CB 0.614 30.291 29.700 -0.037 0.000 1.069 87 E HN 0.434 nan 8.360 nan 0.000 0.399 88 R N 3.369 123.748 120.500 -0.202 0.000 2.807 88 R HA 0.371 4.711 4.340 0.000 0.000 0.276 88 R C -0.639 175.632 176.300 -0.049 0.000 0.979 88 R CA -1.149 54.895 56.100 -0.093 0.000 0.928 88 R CB 1.221 31.534 30.300 0.021 0.000 1.191 88 R HN 0.539 nan 8.270 nan 0.000 0.471 89 L N 1.269 122.480 121.223 -0.020 0.000 2.417 89 L HA 0.282 4.623 4.340 0.000 0.000 0.268 89 L C -0.206 176.719 176.870 0.093 0.000 1.158 89 L CA 0.386 55.240 54.840 0.023 0.000 0.819 89 L CB 0.592 42.655 42.059 0.006 0.000 1.112 89 L HN 0.627 nan 8.230 nan 0.000 0.458 90 E N 2.093 122.378 120.200 0.141 0.000 2.331 90 E HA 0.309 4.659 4.350 0.000 0.000 0.275 90 E C -0.735 175.995 176.600 0.216 0.000 0.895 90 E CA -0.312 56.202 56.400 0.190 0.000 0.753 90 E CB 1.237 31.075 29.700 0.231 0.000 1.216 90 E HN 0.601 nan 8.360 nan 0.000 0.434 91 E N 2.579 122.881 120.200 0.170 0.000 2.494 91 E HA -0.336 4.014 4.350 0.000 0.000 0.249 91 E C -0.692 175.986 176.600 0.130 0.000 1.184 91 E CA 0.853 57.349 56.400 0.160 0.000 0.727 91 E CB -1.588 28.259 29.700 0.246 0.000 1.281 91 E HN 0.788 nan 8.360 nan 0.000 0.405 92 N N -1.999 116.759 118.700 0.097 0.000 2.725 92 N HA -0.278 4.462 4.740 0.000 0.000 0.249 92 N C 0.275 175.843 175.510 0.097 0.000 1.103 92 N CA 1.557 54.648 53.050 0.069 0.000 0.707 92 N CB -0.819 37.692 38.487 0.040 0.000 1.043 92 N HN 0.645 nan 8.380 nan 0.000 0.553 93 H N -3.018 116.009 119.070 -0.071 0.000 2.147 93 H HA 0.213 4.769 4.556 0.000 0.000 0.148 93 H C -0.427 174.754 175.328 -0.244 0.000 0.912 93 H CA 0.222 56.140 56.048 -0.218 0.000 0.710 93 H CB 0.187 29.706 29.762 -0.404 0.000 0.699 93 H HN 0.152 nan 8.280 nan 0.000 0.385 94 Y N 0.950 121.208 120.300 -0.070 0.000 2.408 94 Y HA 0.434 4.984 4.550 0.000 0.000 0.324 94 Y C 0.147 176.034 175.900 -0.023 0.000 1.302 94 Y CA -0.613 57.430 58.100 -0.094 0.000 1.384 94 Y CB 0.505 38.964 38.460 -0.001 0.000 1.367 94 Y HN 0.154 nan 8.280 nan 0.000 0.525 95 N N -0.205 118.636 118.700 0.235 0.000 2.372 95 N HA 0.427 5.167 4.740 0.000 0.000 0.291 95 N C -1.052 174.519 175.510 0.102 0.000 1.024 95 N CA -0.611 52.490 53.050 0.086 0.000 0.873 95 N CB 1.462 40.032 38.487 0.139 0.000 1.206 95 N HN 0.627 nan 8.380 nan 0.000 0.486 96 T N -1.254 113.248 114.554 -0.088 0.000 2.924 96 T HA 0.619 4.969 4.350 0.000 0.000 0.291 96 T C -1.117 173.394 174.700 -0.316 0.000 1.045 96 T CA -0.607 61.534 62.100 0.068 0.000 1.015 96 T CB 0.984 70.011 68.868 0.266 0.000 1.103 96 T HN 0.268 nan 8.240 nan 0.000 0.496 97 Y N 0.468 120.904 120.300 0.227 0.000 2.327 97 Y HA 0.557 5.107 4.550 0.000 0.000 0.325 97 Y C -0.229 175.774 175.900 0.172 0.000 0.999 97 Y CA -1.097 57.066 58.100 0.105 0.000 1.195 97 Y CB 1.235 39.580 38.460 -0.190 0.000 1.132 97 Y HN 0.580 nan 8.280 nan 0.000 0.455 98 I N 2.240 122.924 120.570 0.189 0.000 2.359 98 I HA 0.217 4.387 4.170 0.000 0.000 0.294 98 I C 0.409 176.661 176.117 0.225 0.000 0.987 98 I CA -0.757 60.538 61.300 -0.008 0.000 1.225 98 I CB 1.614 39.456 38.000 -0.263 0.000 1.366 98 I HN 0.537 nan 8.210 nan 0.000 0.466 99 S N 5.946 121.797 115.700 0.251 0.000 2.546 99 S HA -0.045 4.425 4.470 0.000 0.000 0.290 99 S C 1.229 175.779 174.600 -0.083 0.000 1.262 99 S CA -0.002 58.242 58.200 0.075 0.000 1.083 99 S CB 0.343 63.709 63.200 0.276 0.000 0.859 99 S HN 0.767 nan 8.310 nan 0.000 0.495 100 K N 4.646 124.912 120.400 -0.223 0.000 2.026 100 K HA -0.134 4.186 4.320 0.000 0.000 0.208 100 K C 2.115 178.588 176.600 -0.212 0.000 1.048 100 K CA 1.561 57.739 56.287 -0.182 0.000 0.929 100 K CB -0.267 32.111 32.500 -0.204 0.000 0.713 100 K HN 0.731 nan 8.250 nan 0.000 0.439 101 K N -0.342 119.888 120.400 -0.285 0.000 2.103 101 K HA -0.165 4.155 4.320 0.000 0.000 0.207 101 K C 0.834 177.075 176.600 -0.599 0.000 1.048 101 K CA 1.456 57.489 56.287 -0.424 0.000 0.930 101 K CB 0.014 32.223 32.500 -0.485 0.000 0.716 101 K HN 0.367 nan 8.250 nan 0.000 0.444 102 H N -1.040 117.938 119.070 -0.154 0.000 2.469 102 H HA 0.243 4.799 4.556 0.000 0.000 0.286 102 H C 1.088 176.240 175.328 -0.293 0.000 1.106 102 H CA 0.383 56.252 56.048 -0.300 0.000 1.055 102 H CB 0.772 30.328 29.762 -0.344 0.000 1.618 102 H HN 0.269 nan 8.280 nan 0.000 0.559 103 A N 1.608 124.339 122.820 -0.149 0.000 1.948 103 A HA -0.212 4.108 4.320 0.000 0.000 0.220 103 A C 2.355 179.860 177.584 -0.132 0.000 1.177 103 A CA 1.741 53.701 52.037 -0.127 0.000 0.636 103 A CB -0.107 18.836 19.000 -0.095 0.000 0.815 103 A HN 0.488 nan 8.150 nan 0.000 0.449 104 E N 0.865 120.978 120.200 -0.145 0.000 2.265 104 E HA -0.218 4.132 4.350 0.000 0.000 0.196 104 E C 1.169 177.684 176.600 -0.142 0.000 0.996 104 E CA 1.599 57.928 56.400 -0.118 0.000 0.832 104 E CB -0.366 29.263 29.700 -0.118 0.000 0.756 104 E HN 0.699 nan 8.360 nan 0.000 0.491 105 K N 0.341 120.578 120.400 -0.271 0.000 2.404 105 K HA 0.086 4.406 4.320 0.000 0.000 0.194 105 K C -0.151 176.374 176.600 -0.125 0.000 1.023 105 K CA 0.088 56.175 56.287 -0.333 0.000 1.094 105 K CB 0.069 31.995 32.500 -0.957 0.000 0.841 105 K HN -0.057 nan 8.250 nan 0.000 0.523 106 N N 0.723 119.357 118.700 -0.109 0.000 2.714 106 N HA -0.158 4.582 4.740 0.000 0.000 0.253 106 N C -1.620 173.906 175.510 0.027 0.000 1.024 106 N CA 0.773 53.745 53.050 -0.129 0.000 0.726 106 N CB -1.155 37.390 38.487 0.097 0.000 0.908 106 N HN 0.265 nan 8.380 nan 0.000 0.542 107 W N 0.740 121.922 121.300 -0.197 0.000 2.332 107 W HA 0.458 5.118 4.660 0.000 0.000 0.306 107 W C 0.428 176.867 176.519 -0.134 0.000 1.149 107 W CA -0.597 56.721 57.345 -0.045 0.000 1.271 107 W CB -0.354 29.122 29.460 0.027 0.000 1.243 107 W HN -0.011 nan 8.180 nan 0.000 0.459 108 F N 1.422 121.509 119.950 0.228 0.000 2.440 108 F HA 0.459 4.986 4.527 0.000 0.000 0.328 108 F C 0.478 176.366 175.800 0.147 0.000 1.070 108 F CA -1.304 56.796 58.000 0.167 0.000 1.011 108 F CB 0.498 39.540 39.000 0.070 0.000 1.226 108 F HN -0.267 nan 8.300 nan 0.000 0.491 109 V N 1.517 121.636 119.914 0.342 0.000 2.555 109 V HA 0.639 4.759 4.120 0.000 0.000 0.286 109 V C 0.379 176.665 176.094 0.320 0.000 1.044 109 V CA -0.002 62.388 62.300 0.149 0.000 1.026 109 V CB 0.570 32.283 31.823 -0.184 0.000 0.981 109 V HN 0.901 nan 8.190 nan 0.000 0.480 110 G N 4.367 113.313 108.800 0.244 0.000 2.720 110 G HA2 0.653 4.614 3.960 0.000 0.000 0.295 110 G HA3 0.653 4.614 3.960 0.000 0.000 0.295 110 G C -1.764 173.201 174.900 0.109 0.000 1.437 110 G CA -0.702 44.529 45.100 0.218 0.000 0.886 110 G HN 0.567 nan 8.290 nan 0.000 0.509 111 L N 1.021 122.243 121.223 -0.002 0.000 2.365 111 L HA 0.512 4.852 4.340 0.000 0.000 0.273 111 L C 0.279 177.060 176.870 -0.148 0.000 1.000 111 L CA -0.957 53.836 54.840 -0.079 0.000 0.819 111 L CB 2.407 44.415 42.059 -0.084 0.000 1.284 111 L HN 0.398 nan 8.230 nan 0.000 0.418 112 K N 1.487 121.800 120.400 -0.146 0.000 2.107 112 K HA 0.229 4.549 4.320 0.000 0.000 0.251 112 K C 0.635 177.157 176.600 -0.129 0.000 1.012 112 K CA -0.539 55.670 56.287 -0.130 0.000 0.920 112 K CB 1.235 33.672 32.500 -0.105 0.000 1.033 112 K HN 0.432 nan 8.250 nan 0.000 0.478 113 K N 0.951 121.310 120.400 -0.068 0.000 2.211 113 K HA -0.180 4.140 4.320 0.000 0.000 0.204 113 K C 1.222 177.879 176.600 0.095 0.000 1.047 113 K CA 1.812 58.108 56.287 0.015 0.000 0.935 113 K CB -0.173 32.320 32.500 -0.012 0.000 0.728 113 K HN 0.516 nan 8.250 nan 0.000 0.452 114 N N -0.418 118.266 118.700 -0.027 0.000 2.461 114 N HA 0.008 4.748 4.740 0.000 0.000 0.188 114 N C 0.865 176.259 175.510 -0.193 0.000 1.134 114 N CA 0.836 53.868 53.050 -0.031 0.000 0.878 114 N CB 0.463 38.927 38.487 -0.040 0.000 0.972 114 N HN 0.201 nan 8.380 nan 0.000 0.456 115 G N -0.806 107.639 108.800 -0.592 0.000 2.157 115 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 115 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 115 G C -0.006 174.648 174.900 -0.410 0.000 0.979 115 G CA 0.415 44.912 45.100 -1.005 0.000 0.650 115 G HN 0.850 nan 8.290 nan 0.000 0.529 116 S N -0.913 114.639 115.700 -0.246 0.000 2.608 116 S HA 0.688 5.158 4.470 0.000 0.000 0.291 116 S C 0.662 175.193 174.600 -0.115 0.000 1.146 116 S CA -0.328 57.789 58.200 -0.139 0.000 1.043 116 S CB 2.003 65.147 63.200 -0.093 0.000 1.037 116 S HN 0.787 nan 8.310 nan 0.000 0.520 117 C N 2.748 122.005 119.300 -0.072 0.000 2.689 117 C HA 0.324 4.784 4.460 0.000 0.000 0.409 117 C C 1.116 176.078 174.990 -0.046 0.000 1.293 117 C CA -0.541 58.450 59.018 -0.044 0.000 2.136 117 C CB -0.526 27.202 27.740 -0.020 0.000 2.719 117 C HN 0.782 nan 8.230 nan 0.000 0.644 118 K N 1.579 121.960 120.400 -0.033 0.000 2.098 118 K HA 0.383 4.703 4.320 0.000 0.000 0.257 118 K C -0.052 176.513 176.600 -0.058 0.000 0.999 118 K CA -0.365 55.896 56.287 -0.043 0.000 0.924 118 K CB 0.774 33.256 32.500 -0.031 0.000 1.028 118 K HN 0.608 nan 8.250 nan 0.000 0.466 119 R N 0.133 120.575 120.500 -0.097 0.000 2.349 119 R HA 0.092 4.432 4.340 0.000 0.000 0.299 119 R C 1.471 177.610 176.300 -0.269 0.000 1.027 119 R CA -0.156 55.835 56.100 -0.182 0.000 0.958 119 R CB 1.004 31.187 30.300 -0.195 0.000 1.047 119 R HN 0.921 nan 8.270 nan 0.000 0.468 120 G N 4.055 112.579 108.800 -0.460 0.000 2.556 120 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 120 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 120 G C -0.781 173.645 174.900 -0.789 0.000 1.156 120 G CA 0.570 45.269 45.100 -0.668 0.000 0.766 120 G HN 0.513 nan 8.290 nan 0.000 0.583 121 P HA 0.002 nan 4.420 nan 0.000 0.234 121 P C 1.053 178.336 177.300 -0.029 0.000 1.167 121 P CA 0.608 63.552 63.100 -0.260 0.000 0.763 121 P CB 0.239 31.842 31.700 -0.161 0.000 0.835 122 R N 0.199 120.663 120.500 -0.061 0.000 2.427 122 R HA 0.173 4.513 4.340 0.000 0.000 0.262 122 R C 0.904 177.286 176.300 0.136 0.000 0.943 122 R CA 0.360 56.483 56.100 0.038 0.000 1.081 122 R CB -0.177 30.116 30.300 -0.012 0.000 1.166 122 R HN 0.282 nan 8.270 nan 0.000 0.534 123 T N -0.671 113.988 114.554 0.175 0.000 2.940 123 T HA 0.572 4.922 4.350 0.000 0.000 0.288 123 T C -0.235 174.680 174.700 0.358 0.000 1.033 123 T CA -0.593 61.618 62.100 0.184 0.000 1.033 123 T CB 2.169 71.165 68.868 0.214 0.000 1.079 123 T HN 0.356 nan 8.240 nan 0.000 0.496 124 H N -0.926 118.125 119.070 -0.032 0.000 3.043 124 H HA 0.210 4.766 4.556 0.000 0.000 0.317 124 H C -1.734 173.443 175.328 -0.253 0.000 1.321 124 H CA -0.951 55.097 56.048 -0.001 0.000 1.243 124 H CB -0.395 29.426 29.762 0.099 0.000 1.924 124 H HN 0.597 nan 8.280 nan 0.000 0.527 125 Y N 0.866 121.126 120.300 -0.066 0.000 2.903 125 Y HA 0.216 4.766 4.550 0.000 0.000 0.338 125 Y C 1.952 177.758 175.900 -0.158 0.000 1.265 125 Y CA 3.063 61.064 58.100 -0.164 0.000 1.532 125 Y CB 0.096 38.599 38.460 0.073 0.000 1.293 125 Y HN 1.080 nan 8.280 nan 0.000 0.609 126 G N 1.216 110.007 108.800 -0.014 0.000 2.254 126 G HA2 -0.229 3.731 3.960 0.000 0.000 0.225 126 G HA3 -0.229 3.731 3.960 0.000 0.000 0.225 126 G C 0.087 174.878 174.900 -0.181 0.000 1.003 126 G CA -0.119 44.949 45.100 -0.053 0.000 0.622 126 G HN 0.556 nan 8.290 nan 0.000 0.507 127 Q N 0.309 119.895 119.800 -0.356 0.000 2.299 127 Q HA 0.489 4.829 4.340 0.000 0.000 0.246 127 Q C 0.913 176.719 176.000 -0.323 0.000 0.935 127 Q CA -0.547 55.037 55.803 -0.366 0.000 0.887 127 Q CB 0.920 29.360 28.738 -0.495 0.000 1.223 127 Q HN 0.044 nan 8.270 nan 0.000 0.439 128 K N 0.987 121.218 120.400 -0.282 0.000 2.296 128 K HA -0.027 4.293 4.320 0.000 0.000 0.200 128 K C 1.641 178.010 176.600 -0.385 0.000 1.048 128 K CA 0.791 56.883 56.287 -0.325 0.000 0.966 128 K CB -0.156 32.190 32.500 -0.257 0.000 0.754 128 K HN 0.678 nan 8.250 nan 0.000 0.466 129 A N 1.877 124.499 122.820 -0.330 0.000 2.019 129 A HA -0.115 4.205 4.320 0.000 0.000 0.219 129 A C 1.992 179.367 177.584 -0.350 0.000 1.164 129 A CA 1.224 53.070 52.037 -0.319 0.000 0.644 129 A CB -0.648 18.221 19.000 -0.217 0.000 0.805 129 A HN 0.448 nan 8.150 nan 0.000 0.449 130 I N -3.236 117.136 120.570 -0.330 0.000 3.793 130 I HA 0.311 4.481 4.170 0.000 0.000 0.315 130 I C -0.282 175.753 176.117 -0.137 0.000 1.275 130 I CA -0.173 61.028 61.300 -0.166 0.000 1.214 130 I CB -0.045 37.724 38.000 -0.386 0.000 1.018 130 I HN -0.019 nan 8.210 nan 0.000 0.439 131 L N 2.155 123.113 121.223 -0.441 0.000 2.260 131 L HA 0.470 4.810 4.340 0.000 0.000 0.289 131 L C -0.956 175.593 176.870 -0.536 0.000 1.057 131 L CA -0.196 54.379 54.840 -0.442 0.000 0.811 131 L CB 0.591 42.150 42.059 -0.833 0.000 1.184 131 L HN 0.031 nan 8.230 nan 0.000 0.429 132 F N 3.533 123.516 119.950 0.055 0.000 2.579 132 F HA 0.616 5.143 4.527 0.000 0.000 0.324 132 F C -0.371 175.599 175.800 0.283 0.000 1.058 132 F CA -0.846 57.253 58.000 0.165 0.000 0.944 132 F CB 1.934 41.074 39.000 0.234 0.000 1.245 132 F HN 0.140 nan 8.300 nan 0.000 0.477 133 L N 4.185 125.705 121.223 0.494 0.000 2.406 133 L HA 0.517 4.857 4.340 0.000 0.000 0.272 133 L C -2.551 174.519 176.870 0.333 0.000 0.980 133 L CA -2.339 52.708 54.840 0.345 0.000 0.831 133 L CB 2.189 44.445 42.059 0.328 0.000 1.253 133 L HN 0.209 nan 8.230 nan 0.000 0.406 134 P HA 0.230 nan 4.420 nan 0.000 0.280 134 P C -0.978 176.414 177.300 0.153 0.000 1.386 134 P CA -0.183 63.044 63.100 0.210 0.000 0.899 134 P CB 0.358 32.168 31.700 0.183 0.000 1.098 135 L N 6.395 127.721 121.223 0.173 0.000 2.325 135 L HA 0.459 4.799 4.340 0.000 0.000 0.279 135 L C -1.700 175.211 176.870 0.068 0.000 1.054 135 L CA -2.647 52.260 54.840 0.110 0.000 0.804 135 L CB 1.084 43.223 42.059 0.134 0.000 1.200 135 L HN 0.164 nan 8.230 nan 0.000 0.436 136 P HA 0.046 nan 4.420 nan 0.000 0.269 136 P C -0.259 177.034 177.300 -0.012 0.000 1.215 136 P CA -0.235 62.873 63.100 0.014 0.000 0.780 136 P CB 0.999 32.703 31.700 0.005 0.000 0.898 137 V N 0.000 119.901 119.914 -0.022 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 137 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556