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 1z4s_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNXG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTX 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 0.000 175.820 175.800 0.034 0.000 0.967 1 F CA 0.000 58.020 58.000 0.034 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 N N 3.437 122.131 118.700 -0.009 0.000 2.420 2 N HA 0.395 5.136 4.740 0.001 0.000 0.262 2 N C -0.384 175.029 175.510 -0.161 0.000 1.144 2 N CA 0.200 53.208 53.050 -0.069 0.000 0.952 2 N CB 1.385 39.873 38.487 0.001 0.000 1.081 2 N HN 0.326 nan 8.380 nan 0.000 0.480 3 L N 3.592 124.670 121.223 -0.242 0.000 2.352 3 L HA 0.594 4.935 4.340 0.001 0.000 0.269 3 L C -1.882 174.913 176.870 -0.125 0.000 1.034 3 L CA -1.746 52.953 54.840 -0.236 0.000 0.806 3 L CB 1.426 43.281 42.059 -0.340 0.000 1.244 3 L HN 0.263 nan 8.230 nan 0.000 0.447 4 P HA 0.411 nan 4.420 nan 0.000 0.287 4 P C -2.725 174.532 177.300 -0.071 0.000 1.279 4 P CA -1.635 61.426 63.100 -0.065 0.000 0.867 4 P CB 0.753 32.422 31.700 -0.052 0.000 1.127 5 P HA 0.532 nan 4.420 nan 0.000 0.284 5 P C -0.320 176.923 177.300 -0.096 0.000 1.253 5 P CA 0.021 63.078 63.100 -0.072 0.000 0.800 5 P CB 1.004 32.675 31.700 -0.048 0.000 0.961 6 G N 1.421 110.134 108.800 -0.145 0.000 2.352 6 G HA2 0.162 4.122 3.960 0.001 0.000 0.303 6 G HA3 0.162 4.122 3.960 0.001 0.000 0.303 6 G C -1.300 173.384 174.900 -0.360 0.000 1.593 6 G CA -0.883 44.101 45.100 -0.194 0.000 0.963 6 G HN 0.867 nan 8.290 nan 0.000 0.685 7 N N -1.570 116.939 118.700 -0.318 0.000 2.491 7 N HA 0.706 5.446 4.740 0.001 0.000 0.279 7 N C -0.153 175.071 175.510 -0.478 0.000 1.236 7 N CA -0.913 51.912 53.050 -0.376 0.000 0.982 7 N CB 1.338 39.739 38.487 -0.142 0.000 1.194 7 N HN 0.409 nan 8.380 nan 0.000 0.582 8 Y N -1.910 118.409 120.300 0.031 0.000 2.626 8 Y HA 0.357 4.907 4.550 0.001 0.000 0.248 8 Y C 1.190 177.107 175.900 0.029 0.000 1.147 8 Y CA -0.657 57.464 58.100 0.036 0.000 1.219 8 Y CB 0.286 38.773 38.460 0.045 0.000 1.279 8 Y HN 0.492 nan 8.280 nan 0.000 0.541 9 K N 1.157 121.628 120.400 0.118 0.000 1.985 9 K HA -0.067 4.253 4.320 0.001 0.000 0.210 9 K C 0.349 176.988 176.600 0.064 0.000 1.047 9 K CA 1.251 57.587 56.287 0.081 0.000 0.932 9 K CB 0.016 32.542 32.500 0.044 0.000 0.716 9 K HN 0.134 nan 8.250 nan 0.000 0.439 10 K N 1.408 121.838 120.400 0.049 0.000 2.098 10 K HA 0.243 4.564 4.320 0.001 0.000 0.258 10 K C -2.497 174.131 176.600 0.047 0.000 0.973 10 K CA -2.283 54.027 56.287 0.038 0.000 0.898 10 K CB 1.027 33.540 32.500 0.022 0.000 1.057 10 K HN -0.052 nan 8.250 nan 0.000 0.447 11 P HA 0.024 nan 4.420 nan 0.000 0.270 11 P C -0.887 176.436 177.300 0.038 0.000 1.223 11 P CA 0.031 63.150 63.100 0.031 0.000 0.785 11 P CB 0.729 32.435 31.700 0.011 0.000 0.923 12 K N 0.711 121.139 120.400 0.046 0.000 2.399 12 K HA 0.627 4.947 4.320 0.001 0.000 0.260 12 K C -0.531 176.113 176.600 0.074 0.000 1.049 12 K CA -0.911 55.415 56.287 0.065 0.000 0.890 12 K CB 1.285 33.837 32.500 0.087 0.000 1.430 12 K HN 0.416 nan 8.250 nan 0.000 0.459 13 L N 1.861 123.161 121.223 0.129 0.000 2.381 13 L HA 0.486 4.826 4.340 0.001 0.000 0.274 13 L C -0.503 176.547 176.870 0.300 0.000 0.988 13 L CA -0.795 54.170 54.840 0.209 0.000 0.824 13 L CB 1.456 43.668 42.059 0.255 0.000 1.263 13 L HN 0.264 nan 8.230 nan 0.000 0.410 14 L N 3.870 125.266 121.223 0.288 0.000 2.282 14 L HA 0.298 4.639 4.340 0.001 0.000 0.287 14 L C -0.729 176.394 176.870 0.421 0.000 1.075 14 L CA -0.436 54.576 54.840 0.286 0.000 0.839 14 L CB 0.285 42.361 42.059 0.028 0.000 1.219 14 L HN 0.470 nan 8.230 nan 0.000 0.434 15 Y N 3.726 124.150 120.300 0.206 0.000 2.336 15 Y HA 0.237 4.787 4.550 0.001 0.000 0.335 15 Y C 0.179 176.046 175.900 -0.056 0.000 1.046 15 Y CA -0.436 57.584 58.100 -0.134 0.000 1.198 15 Y CB 1.076 39.372 38.460 -0.272 0.000 1.182 15 Y HN 0.606 nan 8.280 nan 0.000 0.502 16 C N 4.106 122.924 119.300 -0.803 0.000 2.382 16 C HA 0.310 4.771 4.460 0.001 0.000 0.363 16 C C 1.630 176.019 174.990 -1.002 0.000 1.213 16 C CA -0.106 58.353 59.018 -0.932 0.000 2.363 16 C CB 0.686 27.980 27.740 -0.742 0.000 2.397 16 C HN 1.063 nan 8.230 nan 0.000 0.573 17 S N 2.509 117.796 115.700 -0.688 0.000 2.447 17 S HA -0.066 4.404 4.470 0.001 0.000 0.233 17 S C 0.884 175.280 174.600 -0.341 0.000 1.006 17 S CA 0.676 58.618 58.200 -0.430 0.000 0.957 17 S CB -0.411 62.559 63.200 -0.383 0.000 0.773 17 S HN 0.789 nan 8.310 nan 0.000 0.507 21 H N -0.745 118.101 119.070 -0.374 0.000 2.771 21 H HA 0.760 5.316 4.556 0.001 0.000 0.367 21 H C -1.151 174.019 175.328 -0.264 0.000 1.172 21 H CA -0.785 55.151 56.048 -0.185 0.000 1.186 21 H CB 1.562 31.273 29.762 -0.085 0.000 1.790 21 H HN 0.042 nan 8.280 nan 0.000 0.556 22 F N 0.756 120.830 119.950 0.206 0.000 2.450 22 F HA 0.256 4.783 4.527 0.001 0.000 0.332 22 F C -0.207 175.686 175.800 0.155 0.000 1.093 22 F CA -0.971 57.144 58.000 0.191 0.000 1.003 22 F CB 1.151 40.254 39.000 0.172 0.000 1.151 22 F HN 0.245 nan 8.300 nan 0.000 0.474 23 L N 4.281 125.703 121.223 0.331 0.000 2.410 23 L HA 0.362 4.702 4.340 0.001 0.000 0.273 23 L C -0.217 176.741 176.870 0.147 0.000 1.152 23 L CA 0.250 55.200 54.840 0.183 0.000 0.855 23 L CB 0.249 42.348 42.059 0.066 0.000 1.129 23 L HN 0.683 nan 8.230 nan 0.000 0.463 24 R N 5.196 125.759 120.500 0.104 0.000 2.686 24 R HA 0.677 5.018 4.340 0.001 0.000 0.283 24 R C -1.615 174.710 176.300 0.043 0.000 0.978 24 R CA -0.672 55.481 56.100 0.089 0.000 0.897 24 R CB 1.263 31.632 30.300 0.114 0.000 1.192 24 R HN 0.736 nan 8.270 nan 0.000 0.457 25 I N 6.046 126.637 120.570 0.035 0.000 2.448 25 I HA 0.265 4.436 4.170 0.001 0.000 0.281 25 I C -0.259 175.833 176.117 -0.042 0.000 1.027 25 I CA -0.691 60.609 61.300 -0.001 0.000 1.111 25 I CB 1.635 39.631 38.000 -0.008 0.000 1.236 25 I HN 0.415 nan 8.210 nan 0.000 0.452 26 L N 6.889 128.052 121.223 -0.100 0.000 2.456 26 L HA 0.301 4.641 4.340 0.001 0.000 0.257 26 L C -1.341 175.445 176.870 -0.139 0.000 1.162 26 L CA -1.416 53.281 54.840 -0.238 0.000 0.808 26 L CB 0.511 42.444 42.059 -0.210 0.000 1.136 26 L HN 0.270 nan 8.230 nan 0.000 0.466 27 P HA -0.197 nan 4.420 nan 0.000 0.215 27 P C 0.856 178.143 177.300 -0.021 0.000 1.157 27 P CA 1.341 64.408 63.100 -0.054 0.000 0.874 27 P CB -0.013 31.662 31.700 -0.043 0.000 0.790 28 D N -1.524 118.858 120.400 -0.029 0.000 2.351 28 D HA -0.076 4.565 4.640 0.001 0.000 0.216 28 D C 1.395 177.708 176.300 0.022 0.000 0.968 28 D CA 1.440 55.439 54.000 -0.002 0.000 0.899 28 D CB -0.833 39.962 40.800 -0.009 0.000 0.907 28 D HN 0.325 nan 8.370 nan 0.000 0.514 29 G N -0.550 108.263 108.800 0.021 0.000 2.184 29 G HA2 -0.213 3.747 3.960 0.001 0.000 0.206 29 G HA3 -0.213 3.747 3.960 0.001 0.000 0.206 29 G C 0.270 175.211 174.900 0.067 0.000 0.995 29 G CA 0.132 45.270 45.100 0.062 0.000 0.651 29 G HN 0.436 nan 8.290 nan 0.000 0.511 30 T N 0.971 115.541 114.554 0.027 0.000 2.884 30 T HA 0.511 4.862 4.350 0.001 0.000 0.298 30 T C 0.247 174.959 174.700 0.021 0.000 0.998 30 T CA 0.069 62.185 62.100 0.027 0.000 1.124 30 T CB 2.375 71.246 68.868 0.004 0.000 0.931 30 T HN 0.454 nan 8.240 nan 0.000 0.531 31 V N 5.076 125.011 119.914 0.035 0.000 2.495 31 V HA 0.613 4.734 4.120 0.001 0.000 0.298 31 V C -0.271 175.836 176.094 0.022 0.000 1.031 31 V CA -0.639 61.676 62.300 0.025 0.000 0.871 31 V CB 1.730 33.570 31.823 0.029 0.000 0.988 31 V HN 1.111 nan 8.190 nan 0.000 0.432 32 D N 3.070 123.485 120.400 0.026 0.000 2.970 32 D HA 0.433 5.073 4.640 0.001 0.000 0.344 32 D C -0.374 175.957 176.300 0.051 0.000 1.365 32 D CA -0.258 53.756 54.000 0.024 0.000 0.910 32 D CB 1.751 42.564 40.800 0.022 0.000 1.445 32 D HN 0.692 nan 8.370 nan 0.000 0.532 33 G N -1.450 107.381 108.800 0.052 0.000 2.481 33 G HA2 0.553 4.513 3.960 0.001 0.000 0.315 33 G HA3 0.553 4.513 3.960 0.001 0.000 0.315 33 G C -1.291 173.754 174.900 0.241 0.000 1.231 33 G CA -0.458 44.722 45.100 0.133 0.000 0.968 33 G HN 0.546 nan 8.290 nan 0.000 0.482 34 T N -0.613 114.133 114.554 0.320 0.000 2.993 34 T HA 0.386 4.736 4.350 0.001 0.000 0.312 34 T C 0.708 175.579 174.700 0.285 0.000 1.115 34 T CA -0.647 61.617 62.100 0.274 0.000 1.027 34 T CB 1.596 70.581 68.868 0.194 0.000 1.116 34 T HN 0.420 nan 8.240 nan 0.000 0.464 35 R N 1.519 122.106 120.500 0.145 0.000 2.276 35 R HA 0.129 4.470 4.340 0.001 0.000 0.196 35 R C -0.135 176.282 176.300 0.195 0.000 0.961 35 R CA 0.033 56.196 56.100 0.105 0.000 1.024 35 R CB 0.138 30.399 30.300 -0.066 0.000 0.940 35 R HN 0.521 nan 8.270 nan 0.000 0.480 36 D N 0.764 121.249 120.400 0.142 0.000 2.352 36 D HA -0.002 4.638 4.640 0.001 0.000 0.245 36 D C 0.938 177.232 176.300 -0.009 0.000 1.224 36 D CA -0.107 53.935 54.000 0.071 0.000 0.879 36 D CB 0.998 41.824 40.800 0.043 0.000 1.057 36 D HN -0.169 nan 8.370 nan 0.000 0.491 37 R N 2.215 122.684 120.500 -0.052 0.000 2.237 37 R HA -0.101 4.239 4.340 0.001 0.000 0.219 37 R C 1.615 177.797 176.300 -0.197 0.000 1.080 37 R CA 1.675 57.625 56.100 -0.249 0.000 0.995 37 R CB -0.188 30.024 30.300 -0.147 0.000 0.875 37 R HN 0.397 nan 8.270 nan 0.000 0.462 38 S N -0.828 114.809 115.700 -0.105 0.000 2.489 38 S HA -0.047 4.423 4.470 0.001 0.000 0.228 38 S C 0.623 175.165 174.600 -0.096 0.000 0.995 38 S CA -0.001 58.145 58.200 -0.089 0.000 0.934 38 S CB -0.325 62.844 63.200 -0.052 0.000 0.771 38 S HN 0.326 nan 8.310 nan 0.000 0.522 39 D N 1.737 122.084 120.400 -0.088 0.000 2.478 39 D HA -0.036 4.605 4.640 0.001 0.000 0.234 39 D C 0.002 176.220 176.300 -0.137 0.000 1.154 39 D CA 0.552 54.510 54.000 -0.070 0.000 0.874 39 D CB 0.520 41.315 40.800 -0.008 0.000 1.198 39 D HN 0.255 nan 8.370 nan 0.000 0.455 40 Q N 2.318 121.982 119.800 -0.227 0.000 2.268 40 Q HA 0.078 4.419 4.340 0.001 0.000 0.289 40 Q C -0.331 175.334 176.000 -0.558 0.000 0.893 40 Q CA -0.050 55.541 55.803 -0.353 0.000 1.057 40 Q CB 0.132 28.649 28.738 -0.368 0.000 1.173 40 Q HN 0.521 nan 8.270 nan 0.000 0.449 41 H N -0.709 118.343 119.070 -0.030 0.000 3.124 41 H HA 0.199 4.756 4.556 0.001 0.000 0.250 41 H C 1.151 176.470 175.328 -0.016 0.000 1.184 41 H CA 0.026 56.063 56.048 -0.018 0.000 1.013 41 H CB 0.729 30.489 29.762 -0.004 0.000 1.891 41 H HN 0.189 nan 8.280 nan 0.000 0.687 42 I N -1.789 118.801 120.570 0.033 0.000 4.025 42 I HA 0.287 4.457 4.170 0.001 0.000 0.336 42 I C -0.527 175.587 176.117 -0.005 0.000 1.390 42 I CA -0.381 60.933 61.300 0.023 0.000 1.099 42 I CB 0.390 38.374 38.000 -0.027 0.000 1.049 42 I HN -0.115 nan 8.210 nan 0.000 0.394 43 Q N 2.894 122.681 119.800 -0.022 0.000 2.349 43 Q HA 0.631 4.971 4.340 0.001 0.000 0.254 43 Q C -0.893 175.100 176.000 -0.013 0.000 0.980 43 Q CA 0.308 56.097 55.803 -0.023 0.000 0.924 43 Q CB 1.731 30.445 28.738 -0.040 0.000 1.209 43 Q HN 0.443 nan 8.270 nan 0.000 0.445 44 L N 1.623 122.842 121.223 -0.007 0.000 2.333 44 L HA 0.596 4.937 4.340 0.001 0.000 0.269 44 L C -0.298 176.564 176.870 -0.015 0.000 1.010 44 L CA -1.315 53.509 54.840 -0.026 0.000 0.818 44 L CB 1.783 43.814 42.059 -0.047 0.000 1.306 44 L HN 0.411 nan 8.230 nan 0.000 0.430 45 Q N 2.397 122.177 119.800 -0.033 0.000 2.357 45 Q HA 0.525 4.865 4.340 0.001 0.000 0.266 45 Q C -1.602 174.393 176.000 -0.009 0.000 1.021 45 Q CA -0.315 55.483 55.803 -0.009 0.000 0.784 45 Q CB 1.523 30.246 28.738 -0.025 0.000 1.243 45 Q HN 0.457 nan 8.270 nan 0.000 0.465 46 L N 2.266 123.519 121.223 0.050 0.000 2.334 46 L HA 0.698 5.039 4.340 0.001 0.000 0.277 46 L C 0.015 176.873 176.870 -0.021 0.000 1.075 46 L CA 0.078 54.941 54.840 0.039 0.000 0.804 46 L CB 1.823 43.978 42.059 0.160 0.000 1.174 46 L HN 0.671 nan 8.230 nan 0.000 0.438 47 S N 1.630 117.251 115.700 -0.131 0.000 2.599 47 S HA 0.926 5.397 4.470 0.001 0.000 0.287 47 S C -1.201 173.195 174.600 -0.339 0.000 1.105 47 S CA -0.416 57.683 58.200 -0.169 0.000 0.899 47 S CB 1.657 64.874 63.200 0.029 0.000 1.100 47 S HN 0.742 nan 8.310 nan 0.000 0.482 48 A N 1.765 124.393 122.820 -0.321 0.000 2.331 48 A HA 0.666 4.987 4.320 0.001 0.000 0.320 48 A C 0.356 177.916 177.584 -0.040 0.000 1.138 48 A CA -0.437 51.442 52.037 -0.264 0.000 0.790 48 A CB 1.360 20.186 19.000 -0.290 0.000 1.206 48 A HN 0.881 nan 8.150 nan 0.000 0.470 49 E N 1.599 121.780 120.200 -0.031 0.000 2.166 49 E HA 0.166 4.516 4.350 0.001 0.000 0.192 49 E C 0.467 177.087 176.600 0.033 0.000 0.967 49 E CA 1.688 58.116 56.400 0.045 0.000 0.840 49 E CB 0.244 29.965 29.700 0.035 0.000 0.795 49 E HN 0.571 nan 8.360 nan 0.000 0.470 50 S N -1.618 114.092 115.700 0.017 0.000 2.843 50 S HA 0.465 4.936 4.470 0.001 0.000 0.301 50 S C -1.251 173.397 174.600 0.080 0.000 1.206 50 S CA -0.459 57.771 58.200 0.051 0.000 0.875 50 S CB 1.163 64.390 63.200 0.045 0.000 1.248 50 S HN -0.079 nan 8.310 nan 0.000 0.555 51 V N 2.098 122.091 119.914 0.131 0.000 2.470 51 V HA 0.518 4.639 4.120 0.001 0.000 0.276 51 V C 1.324 177.552 176.094 0.225 0.000 1.040 51 V CA 1.019 63.432 62.300 0.189 0.000 1.008 51 V CB -0.267 31.720 31.823 0.274 0.000 0.990 51 V HN 1.385 nan 8.190 nan 0.000 0.477 52 G N 4.193 113.072 108.800 0.132 0.000 2.199 52 G HA2 -0.199 3.762 3.960 0.001 0.000 0.254 52 G HA3 -0.199 3.762 3.960 0.001 0.000 0.254 52 G C -0.015 174.934 174.900 0.081 0.000 0.982 52 G CA 0.097 45.260 45.100 0.104 0.000 0.632 52 G HN 0.679 nan 8.290 nan 0.000 0.529 53 E N 0.174 120.397 120.200 0.039 0.000 2.158 53 E HA 0.581 4.932 4.350 0.001 0.000 0.271 53 E C 0.119 176.640 176.600 -0.133 0.000 0.911 53 E CA -0.453 55.922 56.400 -0.041 0.000 0.767 53 E CB 2.715 32.366 29.700 -0.082 0.000 1.120 53 E HN 0.802 nan 8.360 nan 0.000 0.405 54 V N 0.239 120.077 119.914 -0.126 0.000 3.126 54 V HA 0.607 4.728 4.120 0.001 0.000 0.314 54 V C -1.451 174.498 176.094 -0.242 0.000 1.138 54 V CA -0.798 61.392 62.300 -0.184 0.000 1.034 54 V CB 1.433 33.227 31.823 -0.048 0.000 1.075 54 V HN 0.538 nan 8.190 nan 0.000 0.442 55 Y N 1.166 121.494 120.300 0.047 0.000 2.391 55 Y HA 0.735 5.286 4.550 0.001 0.000 0.341 55 Y C -0.053 175.842 175.900 -0.008 0.000 0.965 55 Y CA -1.132 57.028 58.100 0.099 0.000 1.067 55 Y CB 2.000 40.524 38.460 0.107 0.000 1.199 55 Y HN 0.594 nan 8.280 nan 0.000 0.450 56 I N 4.406 125.062 120.570 0.145 0.000 2.330 56 I HA 0.398 4.569 4.170 0.001 0.000 0.289 56 I C -0.536 175.509 176.117 -0.119 0.000 1.001 56 I CA -0.728 60.540 61.300 -0.052 0.000 1.193 56 I CB 1.126 39.006 38.000 -0.200 0.000 1.345 56 I HN 0.412 nan 8.210 nan 0.000 0.461 57 K N 3.930 124.220 120.400 -0.183 0.000 2.207 57 K HA 0.471 4.791 4.320 0.001 0.000 0.255 57 K C -0.172 176.328 176.600 -0.167 0.000 0.941 57 K CA -0.501 55.612 56.287 -0.290 0.000 0.825 57 K CB 2.260 34.527 32.500 -0.389 0.000 1.119 57 K HN 0.594 nan 8.250 nan 0.000 0.430 58 S N 0.862 116.476 115.700 -0.144 0.000 2.641 58 S HA 0.163 4.634 4.470 0.001 0.000 0.261 58 S C 0.435 175.006 174.600 -0.048 0.000 1.257 58 S CA -0.523 57.639 58.200 -0.064 0.000 0.983 58 S CB 0.454 63.636 63.200 -0.029 0.000 0.990 58 S HN 0.660 nan 8.310 nan 0.000 0.572 62 G N 1.591 110.382 108.800 -0.014 0.000 2.215 62 G HA2 0.050 4.010 3.960 0.001 0.000 0.187 62 G HA3 0.050 4.010 3.960 0.001 0.000 0.187 62 G C -0.438 174.454 174.900 -0.012 0.000 1.039 62 G CA -0.120 44.959 45.100 -0.034 0.000 0.771 62 G HN 0.814 nan 8.290 nan 0.000 0.507 63 Q N -0.174 119.617 119.800 -0.015 0.000 2.259 63 Q HA 0.619 4.959 4.340 0.001 0.000 0.246 63 Q C -0.887 175.099 176.000 -0.024 0.000 0.920 63 Q CA -0.544 55.294 55.803 0.057 0.000 0.895 63 Q CB 1.290 30.054 28.738 0.044 0.000 1.220 63 Q HN 0.328 nan 8.270 nan 0.000 0.439 64 Y N 0.946 121.220 120.300 -0.043 0.000 2.328 64 Y HA 0.249 4.799 4.550 0.001 0.000 0.337 64 Y C -0.129 175.732 175.900 -0.065 0.000 1.008 64 Y CA -0.971 57.106 58.100 -0.037 0.000 1.129 64 Y CB 0.803 39.232 38.460 -0.052 0.000 1.185 64 Y HN 0.509 nan 8.280 nan 0.000 0.476 65 L N 3.556 124.831 121.223 0.087 0.000 2.453 65 L HA 0.582 4.922 4.340 0.001 0.000 0.272 65 L C -0.157 176.788 176.870 0.125 0.000 1.182 65 L CA 0.317 55.178 54.840 0.035 0.000 0.858 65 L CB -0.111 41.934 42.059 -0.023 0.000 1.120 65 L HN 0.743 nan 8.230 nan 0.000 0.474 66 A N 6.113 128.870 122.820 -0.105 0.000 2.594 66 A HA 0.761 5.081 4.320 0.001 0.000 0.291 66 A C -1.231 176.367 177.584 0.023 0.000 1.105 66 A CA -0.699 51.247 52.037 -0.151 0.000 0.694 66 A CB 1.466 20.077 19.000 -0.649 0.000 1.291 66 A HN 0.747 nan 8.150 nan 0.000 0.410 67 M N 2.046 121.773 119.600 0.212 0.000 2.263 67 M HA 0.402 4.883 4.480 0.001 0.000 0.295 67 M C -1.355 175.201 176.300 0.425 0.000 1.028 67 M CA -0.587 54.921 55.300 0.347 0.000 0.921 67 M CB 1.470 34.286 32.600 0.360 0.000 1.601 67 M HN 0.966 nan 8.290 nan 0.000 0.440 68 D N 1.847 122.491 120.400 0.407 0.000 2.433 68 D HA 0.186 4.827 4.640 0.001 0.000 0.255 68 D C 1.062 177.515 176.300 0.256 0.000 1.226 68 D CA -0.128 54.052 54.000 0.300 0.000 1.015 68 D CB 0.314 41.170 40.800 0.094 0.000 1.091 68 D HN 0.680 nan 8.370 nan 0.000 0.527 69 T N -4.110 110.583 114.554 0.232 0.000 3.139 69 T HA -0.098 4.253 4.350 0.001 0.000 0.267 69 T C 0.539 175.337 174.700 0.164 0.000 1.164 69 T CA 0.673 62.916 62.100 0.237 0.000 1.075 69 T CB -0.286 68.706 68.868 0.207 0.000 0.904 69 T HN 0.364 nan 8.240 nan 0.000 0.540 70 D N 0.647 121.075 120.400 0.047 0.000 2.398 70 D HA 0.243 4.883 4.640 0.001 0.000 0.210 70 D C 1.475 177.579 176.300 -0.327 0.000 1.094 70 D CA 0.622 54.586 54.000 -0.061 0.000 0.839 70 D CB 0.510 41.280 40.800 -0.051 0.000 0.963 70 D HN 0.590 nan 8.370 nan 0.000 0.506 71 G N 1.279 109.843 108.800 -0.394 0.000 2.132 71 G HA2 -0.238 3.722 3.960 0.001 0.000 0.228 71 G HA3 -0.238 3.722 3.960 0.001 0.000 0.228 71 G C -0.137 174.594 174.900 -0.281 0.000 1.000 71 G CA -0.187 44.504 45.100 -0.683 0.000 0.693 71 G HN 0.165 nan 8.290 nan 0.000 0.515 72 L N 0.238 121.409 121.223 -0.086 0.000 2.334 72 L HA 0.710 5.050 4.340 0.001 0.000 0.276 72 L C 0.768 177.730 176.870 0.152 0.000 1.014 72 L CA -0.852 53.989 54.840 0.003 0.000 0.815 72 L CB 1.662 43.715 42.059 -0.010 0.000 1.268 72 L HN 0.125 nan 8.230 nan 0.000 0.428 73 L N 3.653 124.961 121.223 0.143 0.000 2.371 73 L HA 0.433 4.774 4.340 0.001 0.000 0.272 73 L C -0.841 176.188 176.870 0.266 0.000 1.124 73 L CA -0.344 54.610 54.840 0.190 0.000 0.816 73 L CB 0.488 42.603 42.059 0.093 0.000 1.129 73 L HN 0.611 nan 8.230 nan 0.000 0.448 74 Y N -0.056 120.290 120.300 0.075 0.000 2.624 74 Y HA 0.695 5.245 4.550 0.001 0.000 0.334 74 Y C -0.297 175.650 175.900 0.078 0.000 1.155 74 Y CA -1.586 56.549 58.100 0.059 0.000 1.046 74 Y CB 1.031 39.521 38.460 0.050 0.000 1.316 74 Y HN 0.480 nan 8.280 nan 0.000 0.457 75 G N 1.318 110.169 108.800 0.084 0.000 2.320 75 G HA2 0.438 4.399 3.960 0.001 0.000 0.300 75 G HA3 0.438 4.399 3.960 0.001 0.000 0.300 75 G C -0.944 174.004 174.900 0.080 0.000 1.126 75 G CA -0.472 44.636 45.100 0.014 0.000 0.896 75 G HN 0.687 nan 8.290 nan 0.000 0.436 76 S N 1.203 116.900 115.700 -0.005 0.000 2.541 76 S HA 0.248 4.718 4.470 0.001 0.000 0.283 76 S C 1.159 175.835 174.600 0.127 0.000 1.196 76 S CA -0.694 57.562 58.200 0.093 0.000 1.062 76 S CB 1.375 64.563 63.200 -0.019 0.000 1.009 76 S HN 0.566 nan 8.310 nan 0.000 0.502 77 Q N 1.666 121.532 119.800 0.110 0.000 2.083 77 Q HA 0.027 4.368 4.340 0.001 0.000 0.198 77 Q C 0.882 176.899 176.000 0.028 0.000 0.969 77 Q CA 1.129 56.980 55.803 0.080 0.000 0.838 77 Q CB -0.551 28.223 28.738 0.059 0.000 0.900 77 Q HN 0.869 nan 8.270 nan 0.000 0.436 78 T N -0.343 114.182 114.554 -0.048 0.000 2.856 78 T HA 0.532 4.882 4.350 0.001 0.000 0.283 78 T C -2.657 171.828 174.700 -0.358 0.000 1.008 78 T CA -2.123 59.869 62.100 -0.181 0.000 0.997 78 T CB 2.413 71.215 68.868 -0.109 0.000 0.992 78 T HN -0.105 nan 8.240 nan 0.000 0.454 79 P HA 0.303 nan 4.420 nan 0.000 0.276 79 P C -1.061 176.027 177.300 -0.354 0.000 1.230 79 P CA -0.248 62.373 63.100 -0.798 0.000 0.776 79 P CB 0.771 31.782 31.700 -1.147 0.000 0.888 80 N N 0.522 119.098 118.700 -0.207 0.000 3.522 80 N HA 0.104 4.845 4.740 0.001 0.000 0.328 80 N C 0.617 176.120 175.510 -0.013 0.000 1.623 80 N CA -0.779 52.220 53.050 -0.084 0.000 0.812 80 N CB 0.033 38.493 38.487 -0.044 0.000 2.008 80 N HN 0.365 nan 8.380 nan 0.000 0.601 81 E N -0.941 119.251 120.200 -0.013 0.000 2.427 81 E HA -0.030 4.321 4.350 0.001 0.000 0.196 81 E C 0.286 176.853 176.600 -0.056 0.000 1.028 81 E CA 0.850 57.236 56.400 -0.025 0.000 0.864 81 E CB -0.253 29.419 29.700 -0.047 0.000 0.813 81 E HN 0.647 nan 8.360 nan 0.000 0.514 82 E N -0.286 119.902 120.200 -0.021 0.000 2.489 82 E HA 0.043 4.393 4.350 0.001 0.000 0.193 82 E C 0.795 177.337 176.600 -0.097 0.000 1.057 82 E CA 0.054 56.441 56.400 -0.021 0.000 0.866 82 E CB 0.282 30.049 29.700 0.112 0.000 0.916 82 E HN 0.336 nan 8.360 nan 0.000 0.500 83 C N 0.524 119.807 119.300 -0.028 0.000 2.926 83 C HA 0.257 4.717 4.460 0.001 0.000 0.272 83 C C 0.941 175.947 174.990 0.027 0.000 1.249 83 C CA -0.546 58.531 59.018 0.099 0.000 1.691 83 C CB -0.386 27.529 27.740 0.292 0.000 1.983 83 C HN 0.295 nan 8.230 nan 0.000 0.615 84 L N 1.646 122.744 121.223 -0.209 0.000 2.331 84 L HA 0.373 4.714 4.340 0.001 0.000 0.278 84 L C -0.773 175.748 176.870 -0.581 0.000 1.106 84 L CA 0.389 54.980 54.840 -0.415 0.000 0.824 84 L CB 0.526 42.414 42.059 -0.286 0.000 1.142 84 L HN 0.172 nan 8.230 nan 0.000 0.443 85 F N 3.369 123.240 119.950 -0.133 0.000 2.577 85 F HA 0.478 5.006 4.527 0.001 0.000 0.318 85 F C -0.199 175.603 175.800 0.003 0.000 1.065 85 F CA -0.649 57.353 58.000 0.003 0.000 0.929 85 F CB 1.719 40.785 39.000 0.111 0.000 1.237 85 F HN 0.135 nan 8.300 nan 0.000 0.468 86 L N 2.067 123.430 121.223 0.234 0.000 2.257 86 L HA 0.390 4.731 4.340 0.001 0.000 0.290 86 L C -0.212 176.700 176.870 0.070 0.000 1.044 86 L CA -0.422 54.493 54.840 0.125 0.000 0.810 86 L CB 1.261 43.376 42.059 0.093 0.000 1.193 86 L HN 0.618 nan 8.230 nan 0.000 0.425 87 E N 4.714 124.907 120.200 -0.011 0.000 2.130 87 E HA 0.333 4.683 4.350 0.001 0.000 0.284 87 E C -0.768 175.741 176.600 -0.152 0.000 1.018 87 E CA -0.621 55.642 56.400 -0.229 0.000 0.817 87 E CB 0.701 30.318 29.700 -0.138 0.000 1.078 87 E HN 0.426 nan 8.360 nan 0.000 0.396 88 R N 2.814 123.218 120.500 -0.161 0.000 2.888 88 R HA 0.436 4.776 4.340 0.001 0.000 0.264 88 R C -0.948 175.328 176.300 -0.039 0.000 1.045 88 R CA -1.131 54.932 56.100 -0.061 0.000 0.962 88 R CB 0.843 31.171 30.300 0.047 0.000 1.210 88 R HN 0.469 nan 8.270 nan 0.000 0.479 89 L N 0.995 122.216 121.223 -0.002 0.000 2.379 89 L HA 0.434 4.774 4.340 0.001 0.000 0.269 89 L C -0.490 176.438 176.870 0.097 0.000 1.084 89 L CA 0.010 54.869 54.840 0.031 0.000 0.802 89 L CB 1.031 43.097 42.059 0.011 0.000 1.175 89 L HN 0.631 nan 8.230 nan 0.000 0.448 90 E N 2.208 122.490 120.200 0.135 0.000 2.308 90 E HA 0.359 4.710 4.350 0.001 0.000 0.275 90 E C -0.808 175.922 176.600 0.217 0.000 0.890 90 E CA -0.195 56.309 56.400 0.174 0.000 0.754 90 E CB 0.979 30.792 29.700 0.188 0.000 1.207 90 E HN 0.601 nan 8.360 nan 0.000 0.426 91 E N 2.961 123.260 120.200 0.164 0.000 3.170 91 E HA -0.325 4.025 4.350 0.001 0.000 0.284 91 E C -0.515 176.167 176.600 0.137 0.000 0.967 91 E CA 0.976 57.476 56.400 0.166 0.000 0.919 91 E CB -1.809 28.059 29.700 0.281 0.000 1.469 91 E HN 0.863 nan 8.360 nan 0.000 0.444 92 N N -2.083 116.682 118.700 0.108 0.000 2.800 92 N HA -0.263 4.478 4.740 0.001 0.000 0.250 92 N C 0.451 176.027 175.510 0.111 0.000 1.078 92 N CA 1.711 54.807 53.050 0.077 0.000 0.804 92 N CB -0.913 37.599 38.487 0.043 0.000 1.135 92 N HN 0.598 nan 8.380 nan 0.000 0.565 93 H N -1.964 117.091 119.070 -0.024 0.000 1.775 93 H HA 0.283 4.839 4.556 0.001 0.000 0.164 93 H C -0.151 175.099 175.328 -0.129 0.000 0.968 93 H CA 0.387 56.345 56.048 -0.151 0.000 1.007 93 H CB 0.227 29.776 29.762 -0.355 0.000 0.967 93 H HN 0.146 nan 8.280 nan 0.000 0.327 94 Y N 0.902 121.129 120.300 -0.122 0.000 2.289 94 Y HA 0.334 4.885 4.550 0.001 0.000 0.332 94 Y C 0.256 176.124 175.900 -0.054 0.000 1.324 94 Y CA -0.479 57.525 58.100 -0.159 0.000 1.478 94 Y CB 0.262 38.679 38.460 -0.073 0.000 1.378 94 Y HN 0.184 nan 8.280 nan 0.000 0.558 95 N N -0.524 118.297 118.700 0.202 0.000 2.361 95 N HA 0.537 5.278 4.740 0.001 0.000 0.302 95 N C -1.187 174.412 175.510 0.147 0.000 1.074 95 N CA -0.681 52.428 53.050 0.098 0.000 0.850 95 N CB 1.657 40.213 38.487 0.115 0.000 1.228 95 N HN 0.641 nan 8.380 nan 0.000 0.491 96 T N -1.601 112.925 114.554 -0.046 0.000 2.909 96 T HA 0.594 4.944 4.350 0.001 0.000 0.299 96 T C -1.335 173.254 174.700 -0.185 0.000 1.073 96 T CA -0.660 61.498 62.100 0.097 0.000 0.999 96 T CB 0.776 69.760 68.868 0.193 0.000 1.098 96 T HN 0.279 nan 8.240 nan 0.000 0.477 97 Y N 0.824 121.245 120.300 0.202 0.000 2.361 97 Y HA 0.659 5.209 4.550 0.001 0.000 0.337 97 Y C -0.120 175.932 175.900 0.253 0.000 0.965 97 Y CA -1.186 56.996 58.100 0.136 0.000 1.091 97 Y CB 1.626 39.994 38.460 -0.153 0.000 1.182 97 Y HN 0.579 nan 8.280 nan 0.000 0.450 98 I N 2.031 122.811 120.570 0.350 0.000 2.474 98 I HA 0.260 4.431 4.170 0.001 0.000 0.294 98 I C 0.040 176.329 176.117 0.287 0.000 1.005 98 I CA -0.922 60.489 61.300 0.186 0.000 1.113 98 I CB 1.994 39.959 38.000 -0.059 0.000 1.289 98 I HN 0.529 nan 8.210 nan 0.000 0.436 99 S N 5.448 121.294 115.700 0.244 0.000 2.515 99 S HA 0.013 4.484 4.470 0.001 0.000 0.285 99 S C 1.165 175.722 174.600 -0.071 0.000 1.265 99 S CA -0.081 58.153 58.200 0.055 0.000 1.079 99 S CB 0.423 63.763 63.200 0.234 0.000 0.877 99 S HN 0.759 nan 8.310 nan 0.000 0.493 100 K N 4.570 124.858 120.400 -0.186 0.000 2.026 100 K HA -0.135 4.186 4.320 0.001 0.000 0.208 100 K C 2.117 178.602 176.600 -0.192 0.000 1.048 100 K CA 1.469 57.662 56.287 -0.157 0.000 0.929 100 K CB -0.239 32.160 32.500 -0.168 0.000 0.713 100 K HN 0.727 nan 8.250 nan 0.000 0.439 101 K N -0.216 120.027 120.400 -0.262 0.000 2.063 101 K HA -0.163 4.158 4.320 0.001 0.000 0.208 101 K C 0.941 177.227 176.600 -0.523 0.000 1.048 101 K CA 1.415 57.468 56.287 -0.390 0.000 0.928 101 K CB -0.025 32.185 32.500 -0.482 0.000 0.713 101 K HN 0.382 nan 8.250 nan 0.000 0.442 102 H N -0.711 118.241 119.070 -0.198 0.000 2.524 102 H HA 0.217 4.774 4.556 0.001 0.000 0.299 102 H C 1.220 176.333 175.328 -0.358 0.000 1.074 102 H CA 0.394 56.214 56.048 -0.381 0.000 1.115 102 H CB 0.615 30.037 29.762 -0.566 0.000 1.522 102 H HN 0.280 nan 8.280 nan 0.000 0.543 103 A N 1.681 124.397 122.820 -0.174 0.000 1.948 103 A HA -0.211 4.110 4.320 0.001 0.000 0.220 103 A C 2.302 179.793 177.584 -0.156 0.000 1.177 103 A CA 1.692 53.641 52.037 -0.146 0.000 0.636 103 A CB -0.052 18.884 19.000 -0.106 0.000 0.815 103 A HN 0.423 nan 8.150 nan 0.000 0.449 104 E N 0.618 120.720 120.200 -0.163 0.000 2.338 104 E HA -0.162 4.189 4.350 0.001 0.000 0.197 104 E C 1.165 177.677 176.600 -0.147 0.000 1.007 104 E CA 1.392 57.714 56.400 -0.129 0.000 0.849 104 E CB -0.339 29.291 29.700 -0.117 0.000 0.774 104 E HN 0.684 nan 8.360 nan 0.000 0.506 105 K N 0.216 120.460 120.400 -0.259 0.000 2.358 105 K HA 0.100 4.420 4.320 0.001 0.000 0.197 105 K C -0.240 176.269 176.600 -0.151 0.000 1.025 105 K CA -0.048 56.070 56.287 -0.282 0.000 1.104 105 K CB 0.254 32.355 32.500 -0.664 0.000 0.855 105 K HN -0.074 nan 8.250 nan 0.000 0.531 106 N N 0.733 119.326 118.700 -0.178 0.000 2.726 106 N HA -0.153 4.588 4.740 0.001 0.000 0.253 106 N C -1.716 173.730 175.510 -0.107 0.000 1.059 106 N CA 0.748 53.652 53.050 -0.243 0.000 0.701 106 N CB -1.131 37.311 38.487 -0.074 0.000 0.899 106 N HN 0.227 nan 8.380 nan 0.000 0.548 107 W N 1.259 122.394 121.300 -0.275 0.000 2.311 107 W HA 0.447 5.108 4.660 0.001 0.000 0.317 107 W C 0.592 177.035 176.519 -0.127 0.000 1.065 107 W CA -0.713 56.570 57.345 -0.104 0.000 1.364 107 W CB -0.553 28.901 29.460 -0.011 0.000 1.233 107 W HN 0.019 nan 8.180 nan 0.000 0.409 108 F N 1.133 121.221 119.950 0.231 0.000 2.375 108 F HA 0.468 4.995 4.527 0.000 0.000 0.317 108 F C 0.642 176.543 175.800 0.169 0.000 1.124 108 F CA -1.051 57.053 58.000 0.173 0.000 1.050 108 F CB 0.125 39.163 39.000 0.063 0.000 1.314 108 F HN -0.294 nan 8.300 nan 0.000 0.511 109 V N 0.469 120.616 119.914 0.388 0.000 2.481 109 V HA 0.768 4.888 4.120 0.001 0.000 0.286 109 V C 0.236 176.521 176.094 0.318 0.000 1.042 109 V CA -0.215 62.209 62.300 0.206 0.000 0.928 109 V CB 0.863 32.635 31.823 -0.086 0.000 0.986 109 V HN 0.887 nan 8.190 nan 0.000 0.462 110 G N 4.098 113.030 108.800 0.219 0.000 2.703 110 G HA2 0.639 4.599 3.960 0.001 0.000 0.294 110 G HA3 0.639 4.599 3.960 0.001 0.000 0.294 110 G C -1.865 173.067 174.900 0.054 0.000 1.451 110 G CA -0.681 44.514 45.100 0.157 0.000 0.869 110 G HN 0.573 nan 8.290 nan 0.000 0.516 111 L N 0.751 121.941 121.223 -0.056 0.000 2.346 111 L HA 0.534 4.875 4.340 0.001 0.000 0.274 111 L C 0.249 176.997 176.870 -0.203 0.000 1.007 111 L CA -0.995 53.769 54.840 -0.126 0.000 0.818 111 L CB 2.375 44.343 42.059 -0.151 0.000 1.284 111 L HN 0.401 nan 8.230 nan 0.000 0.424 112 K N 1.365 121.643 120.400 -0.203 0.000 2.098 112 K HA 0.254 4.574 4.320 0.001 0.000 0.257 112 K C 0.541 176.979 176.600 -0.270 0.000 0.999 112 K CA -0.644 55.529 56.287 -0.190 0.000 0.924 112 K CB 1.281 33.701 32.500 -0.133 0.000 1.028 112 K HN 0.412 nan 8.250 nan 0.000 0.466 113 K N 0.950 121.249 120.400 -0.170 0.000 2.281 113 K HA -0.195 4.126 4.320 0.001 0.000 0.203 113 K C 0.885 177.448 176.600 -0.063 0.000 1.046 113 K CA 1.878 58.108 56.287 -0.095 0.000 0.938 113 K CB -0.225 32.257 32.500 -0.031 0.000 0.737 113 K HN 0.546 nan 8.250 nan 0.000 0.458 114 N N -1.113 117.523 118.700 -0.106 0.000 2.295 114 N HA 0.096 4.837 4.740 0.001 0.000 0.221 114 N C 0.681 176.143 175.510 -0.081 0.000 1.129 114 N CA 0.393 53.423 53.050 -0.033 0.000 0.836 114 N CB 0.986 39.461 38.487 -0.020 0.000 1.040 114 N HN 0.104 nan 8.380 nan 0.000 0.494 115 G N -0.388 108.185 108.800 -0.377 0.000 2.179 115 G HA2 -0.347 3.614 3.960 0.001 0.000 0.260 115 G HA3 -0.347 3.614 3.960 0.001 0.000 0.260 115 G C 0.174 174.969 174.900 -0.175 0.000 0.977 115 G CA 0.515 45.403 45.100 -0.355 0.000 0.641 115 G HN 0.788 nan 8.290 nan 0.000 0.533 116 S N -0.394 115.220 115.700 -0.143 0.000 2.585 116 S HA 0.567 5.037 4.470 0.001 0.000 0.277 116 S C 0.968 175.517 174.600 -0.086 0.000 1.241 116 S CA -0.204 57.947 58.200 -0.081 0.000 1.041 116 S CB 1.724 64.890 63.200 -0.057 0.000 0.987 116 S HN 1.770 nan 8.310 nan 0.000 0.512 117 C N 2.771 122.042 119.300 -0.048 0.000 2.679 117 C HA 0.472 4.932 4.460 0.001 0.000 0.417 117 C C 0.386 175.349 174.990 -0.045 0.000 1.302 117 C CA -0.539 58.459 59.018 -0.033 0.000 1.973 117 C CB -0.911 26.825 27.740 -0.006 0.000 2.715 117 C HN 1.043 nan 8.230 nan 0.000 0.628 118 K N 2.853 123.228 120.400 -0.042 0.000 2.110 118 K HA 0.411 4.732 4.320 0.001 0.000 0.263 118 K C 0.100 176.664 176.600 -0.061 0.000 0.975 118 K CA -0.526 55.729 56.287 -0.053 0.000 0.895 118 K CB 0.700 33.168 32.500 -0.053 0.000 1.060 118 K HN 0.900 nan 8.250 nan 0.000 0.448 119 R N 2.123 122.566 120.500 -0.095 0.000 2.340 119 R HA 0.121 4.461 4.340 0.001 0.000 0.300 119 R C 1.068 177.217 176.300 -0.253 0.000 1.069 119 R CA 0.342 56.339 56.100 -0.172 0.000 0.984 119 R CB 0.814 31.006 30.300 -0.180 0.000 1.003 119 R HN 0.964 nan 8.270 nan 0.000 0.459 120 G N 5.030 113.572 108.800 -0.430 0.000 2.631 120 G HA2 -0.262 3.699 3.960 0.001 0.000 0.219 120 G HA3 -0.262 3.699 3.960 0.001 0.000 0.219 120 G C -1.023 173.459 174.900 -0.697 0.000 1.214 120 G CA 0.551 45.263 45.100 -0.646 0.000 0.785 120 G HN 0.596 nan 8.290 nan 0.000 0.596 121 P HA -0.027 nan 4.420 nan 0.000 0.226 121 P C 1.522 178.801 177.300 -0.035 0.000 1.146 121 P CA 0.786 63.737 63.100 -0.249 0.000 0.773 121 P CB 0.146 31.734 31.700 -0.186 0.000 0.772 122 R N -1.176 119.282 120.500 -0.069 0.000 2.432 122 R HA 0.163 4.503 4.340 0.001 0.000 0.260 122 R C 0.609 176.977 176.300 0.113 0.000 0.935 122 R CA 0.415 56.529 56.100 0.024 0.000 1.080 122 R CB -0.072 30.214 30.300 -0.023 0.000 1.155 122 R HN 0.260 nan 8.270 nan 0.000 0.531 123 T N -0.284 114.358 114.554 0.146 0.000 2.895 123 T HA 0.487 4.837 4.350 0.001 0.000 0.283 123 T C -0.177 174.726 174.700 0.339 0.000 1.014 123 T CA -0.620 61.589 62.100 0.181 0.000 1.037 123 T CB 1.993 70.985 68.868 0.207 0.000 1.006 123 T HN 0.302 nan 8.240 nan 0.000 0.468 124 H N -0.135 118.958 119.070 0.038 0.000 3.014 124 H HA 0.281 4.838 4.556 0.001 0.000 0.337 124 H C -1.647 173.566 175.328 -0.192 0.000 1.320 124 H CA -1.014 55.069 56.048 0.057 0.000 1.128 124 H CB 0.009 29.847 29.762 0.128 0.000 1.862 124 H HN 0.561 nan 8.280 nan 0.000 0.536 125 Y N 0.507 120.782 120.300 -0.042 0.000 2.811 125 Y HA 0.256 4.807 4.550 0.001 0.000 0.334 125 Y C 1.863 177.662 175.900 -0.168 0.000 1.247 125 Y CA 2.826 60.824 58.100 -0.169 0.000 1.526 125 Y CB 0.222 38.709 38.460 0.044 0.000 1.284 125 Y HN 1.050 nan 8.280 nan 0.000 0.586 126 G N 1.574 110.345 108.800 -0.048 0.000 2.195 126 G HA2 -0.197 3.764 3.960 0.001 0.000 0.224 126 G HA3 -0.197 3.764 3.960 0.001 0.000 0.224 126 G C -0.040 174.736 174.900 -0.208 0.000 0.990 126 G CA -0.296 44.755 45.100 -0.083 0.000 0.639 126 G HN 0.545 nan 8.290 nan 0.000 0.514 127 Q N -0.156 119.427 119.800 -0.361 0.000 2.205 127 Q HA 0.573 4.913 4.340 0.001 0.000 0.249 127 Q C 0.661 176.462 176.000 -0.332 0.000 0.948 127 Q CA -0.880 54.712 55.803 -0.351 0.000 0.895 127 Q CB 1.013 29.491 28.738 -0.434 0.000 1.249 127 Q HN 0.016 nan 8.270 nan 0.000 0.458 128 K N 0.464 120.688 120.400 -0.294 0.000 2.400 128 K HA 0.062 4.383 4.320 0.001 0.000 0.194 128 K C 1.461 177.824 176.600 -0.396 0.000 1.033 128 K CA 0.565 56.651 56.287 -0.336 0.000 1.021 128 K CB -0.064 32.284 32.500 -0.253 0.000 0.808 128 K HN 0.635 nan 8.250 nan 0.000 0.505 129 A N 1.712 124.324 122.820 -0.347 0.000 2.067 129 A HA -0.052 4.268 4.320 0.001 0.000 0.219 129 A C 1.960 179.311 177.584 -0.388 0.000 1.158 129 A CA 0.890 52.720 52.037 -0.346 0.000 0.661 129 A CB -0.602 18.256 19.000 -0.236 0.000 0.801 129 A HN 0.418 nan 8.150 nan 0.000 0.452 130 I N -3.342 117.007 120.570 -0.368 0.000 3.956 130 I HA 0.341 4.511 4.170 0.001 0.000 0.333 130 I C -0.396 175.592 176.117 -0.215 0.000 1.302 130 I CA -0.196 60.972 61.300 -0.220 0.000 1.122 130 I CB 0.084 37.849 38.000 -0.390 0.000 1.013 130 I HN -0.040 nan 8.210 nan 0.000 0.405 131 L N 1.974 122.904 121.223 -0.488 0.000 2.255 131 L HA 0.513 4.853 4.340 0.001 0.000 0.289 131 L C -0.852 175.715 176.870 -0.505 0.000 1.046 131 L CA -0.276 54.291 54.840 -0.456 0.000 0.816 131 L CB 0.442 41.989 42.059 -0.854 0.000 1.197 131 L HN 0.025 nan 8.230 nan 0.000 0.427 132 F N 3.466 123.425 119.950 0.016 0.000 2.613 132 F HA 0.693 5.221 4.527 0.001 0.000 0.342 132 F C -0.299 175.600 175.800 0.165 0.000 1.066 132 F CA -0.934 57.112 58.000 0.077 0.000 1.002 132 F CB 1.622 40.703 39.000 0.136 0.000 1.319 132 F HN 0.128 nan 8.300 nan 0.000 0.495 133 L N 2.824 124.278 121.223 0.385 0.000 2.528 133 L HA 0.408 4.749 4.340 0.001 0.000 0.267 133 L C -2.664 174.365 176.870 0.265 0.000 0.961 133 L CA -1.994 53.005 54.840 0.264 0.000 0.866 133 L CB 2.241 44.456 42.059 0.261 0.000 1.248 133 L HN 0.184 nan 8.230 nan 0.000 0.404 134 P HA 0.229 nan 4.420 nan 0.000 0.274 134 P C -0.681 176.702 177.300 0.138 0.000 1.470 134 P CA -0.387 62.818 63.100 0.176 0.000 1.001 134 P CB 0.708 32.500 31.700 0.154 0.000 1.332 135 L N 7.165 128.489 121.223 0.170 0.000 2.399 135 L HA 0.472 4.813 4.340 0.001 0.000 0.266 135 L C -1.884 175.045 176.870 0.098 0.000 1.114 135 L CA -1.863 53.057 54.840 0.132 0.000 0.804 135 L CB -0.145 42.019 42.059 0.176 0.000 1.146 135 L HN 0.224 nan 8.230 nan 0.000 0.451 136 P HA 0.323 nan 4.420 nan 0.000 0.273 136 P C -0.587 176.729 177.300 0.026 0.000 1.250 136 P CA -0.190 62.932 63.100 0.037 0.000 0.793 136 P CB 0.595 32.309 31.700 0.022 0.000 1.011 137 V N 0.000 119.921 119.914 0.012 0.000 2.409 137 V HA 0.000 4.120 4.120 0.001 0.000 0.244 137 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 137 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556