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_A 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 0.000 175.819 175.800 0.031 0.000 0.967 1 F CA 0.000 58.020 58.000 0.033 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 N N 3.319 122.014 118.700 -0.008 0.000 2.401 2 N HA 0.414 5.154 4.740 0.000 0.000 0.255 2 N C -0.517 174.907 175.510 -0.143 0.000 1.110 2 N CA 0.119 53.139 53.050 -0.050 0.000 0.949 2 N CB 1.447 39.928 38.487 -0.011 0.000 1.110 2 N HN 0.318 nan 8.380 nan 0.000 0.490 3 L N 3.864 124.971 121.223 -0.194 0.000 2.334 3 L HA 0.545 4.885 4.340 0.000 0.000 0.275 3 L C -1.718 175.093 176.870 -0.097 0.000 1.036 3 L CA -1.679 53.040 54.840 -0.202 0.000 0.807 3 L CB 1.329 43.223 42.059 -0.275 0.000 1.231 3 L HN 0.261 nan 8.230 nan 0.000 0.438 4 P HA 0.301 nan 4.420 nan 0.000 0.280 4 P C -2.172 175.104 177.300 -0.039 0.000 1.272 4 P CA -1.293 61.784 63.100 -0.039 0.000 0.819 4 P CB 0.517 32.202 31.700 -0.026 0.000 1.122 5 P HA -0.092 nan 4.420 nan 0.000 0.213 5 P C 0.707 177.951 177.300 -0.095 0.000 1.170 5 P CA 1.316 64.388 63.100 -0.047 0.000 0.898 5 P CB -0.744 30.933 31.700 -0.038 0.000 0.787 6 G N 1.019 109.744 108.800 -0.125 0.000 2.880 6 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 6 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 6 G C -0.748 173.897 174.900 -0.425 0.000 1.505 6 G CA -0.413 44.518 45.100 -0.282 0.000 1.057 6 G HN 0.494 nan 8.290 nan 0.000 0.599 7 N N 0.313 118.687 118.700 -0.543 0.000 2.454 7 N HA 0.396 5.136 4.740 0.000 0.000 0.291 7 N C -0.717 174.530 175.510 -0.438 0.000 1.079 7 N CA -0.606 52.198 53.050 -0.410 0.000 0.893 7 N CB 1.646 40.036 38.487 -0.162 0.000 1.512 7 N HN 0.492 nan 8.380 nan 0.000 0.497 8 Y N 0.289 120.616 120.300 0.045 0.000 2.584 8 Y HA 0.295 4.846 4.550 0.000 0.000 0.254 8 Y C 1.566 177.489 175.900 0.039 0.000 1.177 8 Y CA -0.299 57.830 58.100 0.048 0.000 1.216 8 Y CB 0.521 39.015 38.460 0.056 0.000 1.172 8 Y HN 0.210 nan 8.280 nan 0.000 0.529 9 K N 0.946 121.414 120.400 0.113 0.000 2.166 9 K HA 0.146 4.466 4.320 0.000 0.000 0.201 9 K C 0.225 176.859 176.600 0.055 0.000 1.052 9 K CA 0.681 57.017 56.287 0.081 0.000 0.969 9 K CB 0.246 32.776 32.500 0.051 0.000 0.761 9 K HN 0.251 nan 8.250 nan 0.000 0.459 10 K N 1.347 121.770 120.400 0.038 0.000 2.259 10 K HA 0.319 4.639 4.320 0.000 0.000 0.249 10 K C -2.569 174.049 176.600 0.030 0.000 0.942 10 K CA -2.145 54.157 56.287 0.026 0.000 0.816 10 K CB 1.711 34.218 32.500 0.012 0.000 1.155 10 K HN -0.117 nan 8.250 nan 0.000 0.428 11 P HA 0.076 nan 4.420 nan 0.000 0.272 11 P C -0.979 176.334 177.300 0.022 0.000 1.230 11 P CA -0.150 62.962 63.100 0.020 0.000 0.788 11 P CB 0.754 32.455 31.700 0.002 0.000 0.949 12 K N 0.810 121.229 120.400 0.031 0.000 2.439 12 K HA 0.585 4.906 4.320 0.000 0.000 0.260 12 K C -0.620 176.017 176.600 0.060 0.000 1.032 12 K CA -0.902 55.414 56.287 0.048 0.000 0.882 12 K CB 1.425 33.965 32.500 0.068 0.000 1.420 12 K HN 0.411 nan 8.250 nan 0.000 0.455 13 L N 2.370 123.657 121.223 0.106 0.000 2.345 13 L HA 0.443 4.784 4.340 0.000 0.000 0.274 13 L C -0.291 176.761 176.870 0.303 0.000 0.999 13 L CA -0.720 54.219 54.840 0.164 0.000 0.849 13 L CB 0.936 43.065 42.059 0.116 0.000 1.220 13 L HN 0.277 nan 8.230 nan 0.000 0.422 14 L N 3.870 125.262 121.223 0.282 0.000 2.456 14 L HA 0.173 4.513 4.340 0.000 0.000 0.277 14 L C -0.532 176.651 176.870 0.521 0.000 1.124 14 L CA -0.050 54.998 54.840 0.348 0.000 0.880 14 L CB -0.110 42.032 42.059 0.138 0.000 1.192 14 L HN 0.467 nan 8.230 nan 0.000 0.463 15 Y N 4.191 124.706 120.300 0.359 0.000 2.326 15 Y HA 0.279 4.830 4.550 0.000 0.000 0.337 15 Y C 0.163 176.087 175.900 0.038 0.000 1.023 15 Y CA -0.509 57.660 58.100 0.115 0.000 1.143 15 Y CB 1.248 39.727 38.460 0.031 0.000 1.183 15 Y HN 0.645 nan 8.280 nan 0.000 0.485 16 C N 3.946 122.798 119.300 -0.746 0.000 2.443 16 C HA 0.308 4.768 4.460 0.000 0.000 0.369 16 C C 1.587 176.022 174.990 -0.925 0.000 1.241 16 C CA -0.115 58.343 59.018 -0.933 0.000 2.413 16 C CB 0.681 27.943 27.740 -0.798 0.000 2.451 16 C HN 1.059 nan 8.230 nan 0.000 0.595 17 S N 2.567 117.873 115.700 -0.656 0.000 2.474 17 S HA -0.045 4.425 4.470 0.000 0.000 0.235 17 S C 0.896 175.294 174.600 -0.337 0.000 0.997 17 S CA 0.568 58.520 58.200 -0.413 0.000 0.949 17 S CB -0.435 62.502 63.200 -0.438 0.000 0.766 17 S HN 0.774 nan 8.310 nan 0.000 0.517 21 H N -0.639 118.049 119.070 -0.636 0.000 2.679 21 H HA 0.736 5.292 4.556 0.000 0.000 0.367 21 H C -1.051 173.987 175.328 -0.483 0.000 1.162 21 H CA -0.805 54.998 56.048 -0.409 0.000 1.181 21 H CB 1.521 31.166 29.762 -0.195 0.000 1.693 21 H HN 0.045 nan 8.280 nan 0.000 0.538 22 F N 0.934 120.966 119.950 0.137 0.000 2.422 22 F HA 0.258 4.785 4.527 0.000 0.000 0.333 22 F C -0.027 175.864 175.800 0.152 0.000 1.095 22 F CA -0.921 57.178 58.000 0.164 0.000 1.038 22 F CB 0.916 40.014 39.000 0.162 0.000 1.156 22 F HN 0.258 nan 8.300 nan 0.000 0.483 23 L N 3.978 125.400 121.223 0.331 0.000 2.380 23 L HA 0.396 4.736 4.340 0.000 0.000 0.273 23 L C -0.201 176.761 176.870 0.153 0.000 1.138 23 L CA 0.120 55.074 54.840 0.190 0.000 0.832 23 L CB 0.357 42.463 42.059 0.079 0.000 1.124 23 L HN 0.688 nan 8.230 nan 0.000 0.454 24 R N 5.384 125.949 120.500 0.109 0.000 2.628 24 R HA 0.630 4.970 4.340 0.000 0.000 0.288 24 R C -1.616 174.713 176.300 0.047 0.000 0.980 24 R CA -0.605 55.552 56.100 0.094 0.000 0.891 24 R CB 1.135 31.502 30.300 0.110 0.000 1.188 24 R HN 0.736 nan 8.270 nan 0.000 0.450 25 I N 6.521 127.120 120.570 0.048 0.000 2.437 25 I HA 0.241 4.411 4.170 0.000 0.000 0.279 25 I C -0.109 176.023 176.117 0.024 0.000 1.028 25 I CA -0.667 60.647 61.300 0.023 0.000 1.142 25 I CB 1.418 39.422 38.000 0.006 0.000 1.266 25 I HN 0.445 nan 8.210 nan 0.000 0.461 26 L N 7.062 128.257 121.223 -0.045 0.000 2.452 26 L HA 0.181 4.522 4.340 0.000 0.000 0.267 26 L C -1.217 175.638 176.870 -0.026 0.000 1.188 26 L CA -1.279 53.480 54.840 -0.135 0.000 0.821 26 L CB 0.469 42.419 42.059 -0.181 0.000 1.102 26 L HN 0.276 nan 8.230 nan 0.000 0.470 27 P HA -0.177 nan 4.420 nan 0.000 0.219 27 P C 0.562 177.877 177.300 0.025 0.000 1.146 27 P CA 1.171 64.294 63.100 0.039 0.000 0.808 27 P CB 0.022 31.759 31.700 0.062 0.000 0.779 28 D N -2.529 117.874 120.400 0.006 0.000 2.363 28 D HA 0.106 4.746 4.640 0.000 0.000 0.226 28 D C 1.340 177.662 176.300 0.035 0.000 1.020 28 D CA 0.699 54.709 54.000 0.016 0.000 0.892 28 D CB -0.848 39.953 40.800 0.002 0.000 0.900 28 D HN 0.177 nan 8.370 nan 0.000 0.531 29 G N -0.918 107.907 108.800 0.042 0.000 2.176 29 G HA2 -0.246 3.715 3.960 0.000 0.000 0.232 29 G HA3 -0.246 3.715 3.960 0.000 0.000 0.232 29 G C 0.292 175.240 174.900 0.079 0.000 0.986 29 G CA 0.143 45.290 45.100 0.078 0.000 0.643 29 G HN 0.408 nan 8.290 nan 0.000 0.522 30 T N 1.070 115.647 114.554 0.038 0.000 2.832 30 T HA 0.528 4.878 4.350 0.000 0.000 0.296 30 T C 0.349 175.063 174.700 0.024 0.000 0.968 30 T CA -0.103 62.016 62.100 0.032 0.000 1.107 30 T CB 2.338 71.209 68.868 0.005 0.000 0.916 30 T HN 0.416 nan 8.240 nan 0.000 0.517 31 V N 5.392 125.328 119.914 0.036 0.000 2.483 31 V HA 0.633 4.753 4.120 0.000 0.000 0.295 31 V C -0.142 175.964 176.094 0.019 0.000 1.035 31 V CA -0.603 61.711 62.300 0.024 0.000 0.896 31 V CB 1.628 33.465 31.823 0.024 0.000 0.986 31 V HN 1.101 nan 8.190 nan 0.000 0.447 32 D N 2.761 123.174 120.400 0.022 0.000 2.992 32 D HA 0.400 5.040 4.640 0.000 0.000 0.349 32 D C -0.446 175.885 176.300 0.052 0.000 1.393 32 D CA -0.297 53.717 54.000 0.023 0.000 0.887 32 D CB 1.719 42.530 40.800 0.019 0.000 1.447 32 D HN 0.718 nan 8.370 nan 0.000 0.524 33 G N -1.382 107.453 108.800 0.058 0.000 2.481 33 G HA2 0.556 4.517 3.960 0.000 0.000 0.315 33 G HA3 0.556 4.517 3.960 0.000 0.000 0.315 33 G C -1.278 173.761 174.900 0.231 0.000 1.231 33 G CA -0.439 44.742 45.100 0.135 0.000 0.968 33 G HN 0.530 nan 8.290 nan 0.000 0.482 34 T N -0.549 114.176 114.554 0.284 0.000 2.916 34 T HA 0.420 4.770 4.350 0.000 0.000 0.305 34 T C 0.589 175.426 174.700 0.227 0.000 1.119 34 T CA -0.673 61.571 62.100 0.241 0.000 1.008 34 T CB 1.529 70.514 68.868 0.195 0.000 1.129 34 T HN 0.425 nan 8.240 nan 0.000 0.480 35 R N 1.385 121.943 120.500 0.097 0.000 2.317 35 R HA 0.171 4.512 4.340 0.000 0.000 0.208 35 R C -0.316 176.134 176.300 0.250 0.000 0.914 35 R CA -0.177 55.962 56.100 0.065 0.000 1.060 35 R CB 0.156 30.389 30.300 -0.111 0.000 1.015 35 R HN 0.487 nan 8.270 nan 0.000 0.498 36 D N 1.179 121.713 120.400 0.223 0.000 2.352 36 D HA 0.025 4.665 4.640 0.000 0.000 0.245 36 D C 0.878 177.224 176.300 0.077 0.000 1.224 36 D CA -0.006 54.080 54.000 0.143 0.000 0.879 36 D CB 0.736 41.586 40.800 0.084 0.000 1.057 36 D HN -0.101 nan 8.370 nan 0.000 0.491 37 R N 1.992 122.514 120.500 0.036 0.000 2.237 37 R HA -0.082 4.259 4.340 0.000 0.000 0.219 37 R C 1.331 177.496 176.300 -0.225 0.000 1.080 37 R CA 1.090 57.034 56.100 -0.261 0.000 0.995 37 R CB 0.155 30.404 30.300 -0.085 0.000 0.875 37 R HN 0.473 nan 8.270 nan 0.000 0.462 38 S N -0.611 115.029 115.700 -0.099 0.000 2.575 38 S HA -0.001 4.470 4.470 0.000 0.000 0.215 38 S C 0.380 174.939 174.600 -0.068 0.000 0.966 38 S CA -0.516 57.637 58.200 -0.079 0.000 0.911 38 S CB 0.101 63.278 63.200 -0.039 0.000 0.780 38 S HN 0.159 nan 8.310 nan 0.000 0.514 39 D N 2.694 123.057 120.400 -0.062 0.000 2.423 39 D HA -0.028 4.612 4.640 0.000 0.000 0.238 39 D C 0.737 177.001 176.300 -0.060 0.000 1.142 39 D CA 0.238 54.230 54.000 -0.013 0.000 0.884 39 D CB 0.774 41.599 40.800 0.041 0.000 1.199 39 D HN 0.635 nan 8.370 nan 0.000 0.438 40 Q N 1.696 121.448 119.800 -0.080 0.000 2.189 40 Q HA 0.101 4.441 4.340 0.000 0.000 0.221 40 Q C -0.100 175.666 176.000 -0.389 0.000 0.848 40 Q CA 0.069 55.744 55.803 -0.215 0.000 1.007 40 Q CB 0.096 28.689 28.738 -0.242 0.000 1.116 40 Q HN 0.470 nan 8.270 nan 0.000 0.481 41 H N 0.262 119.316 119.070 -0.026 0.000 2.923 41 H HA 0.251 4.807 4.556 0.000 0.000 0.268 41 H C 1.244 176.564 175.328 -0.013 0.000 1.148 41 H CA -0.116 55.922 56.048 -0.016 0.000 1.146 41 H CB 0.744 30.505 29.762 -0.001 0.000 1.607 41 H HN 0.424 nan 8.280 nan 0.000 0.566 42 I N -1.682 118.915 120.570 0.045 0.000 3.883 42 I HA 0.194 4.364 4.170 0.000 0.000 0.326 42 I C -0.361 175.754 176.117 -0.004 0.000 1.283 42 I CA -0.209 61.111 61.300 0.034 0.000 1.161 42 I CB 0.175 38.176 38.000 0.001 0.000 1.012 42 I HN -0.105 nan 8.210 nan 0.000 0.421 43 Q N 2.893 122.673 119.800 -0.034 0.000 2.296 43 Q HA 0.575 4.915 4.340 0.000 0.000 0.263 43 Q C -0.859 175.126 176.000 -0.025 0.000 1.026 43 Q CA 0.593 56.374 55.803 -0.037 0.000 0.912 43 Q CB 1.323 30.027 28.738 -0.057 0.000 1.198 43 Q HN 0.447 nan 8.270 nan 0.000 0.407 44 L N 1.810 123.026 121.223 -0.012 0.000 2.333 44 L HA 0.602 4.942 4.340 0.000 0.000 0.269 44 L C -0.398 176.466 176.870 -0.009 0.000 1.010 44 L CA -1.253 53.574 54.840 -0.022 0.000 0.818 44 L CB 1.907 43.949 42.059 -0.029 0.000 1.306 44 L HN 0.424 nan 8.230 nan 0.000 0.430 45 Q N 1.893 121.683 119.800 -0.016 0.000 2.321 45 Q HA 0.637 4.978 4.340 0.000 0.000 0.270 45 Q C -1.755 174.278 176.000 0.055 0.000 1.032 45 Q CA -0.357 55.457 55.803 0.020 0.000 0.784 45 Q CB 1.846 30.583 28.738 -0.001 0.000 1.264 45 Q HN 0.409 nan 8.270 nan 0.000 0.448 46 L N 2.017 123.320 121.223 0.135 0.000 2.334 46 L HA 0.850 5.190 4.340 0.000 0.000 0.270 46 L C -0.454 176.569 176.870 0.255 0.000 1.018 46 L CA -0.295 54.675 54.840 0.217 0.000 0.811 46 L CB 2.110 44.370 42.059 0.334 0.000 1.271 46 L HN 0.833 nan 8.230 nan 0.000 0.443 47 S N 0.072 115.831 115.700 0.098 0.000 2.533 47 S HA 0.870 5.340 4.470 0.000 0.000 0.271 47 S C -0.911 173.430 174.600 -0.431 0.000 1.143 47 S CA -0.739 57.385 58.200 -0.127 0.000 0.891 47 S CB 1.459 64.697 63.200 0.063 0.000 1.105 47 S HN 0.836 nan 8.310 nan 0.000 0.468 48 A N 1.200 123.559 122.820 -0.769 0.000 2.366 48 A HA 0.660 4.980 4.320 0.000 0.000 0.272 48 A C 0.736 178.169 177.584 -0.252 0.000 1.135 48 A CA -0.299 51.381 52.037 -0.596 0.000 0.804 48 A CB 0.497 19.133 19.000 -0.607 0.000 1.064 48 A HN 0.967 nan 8.150 nan 0.000 0.499 49 E N 0.976 121.039 120.200 -0.228 0.000 2.447 49 E HA 0.254 4.604 4.350 0.000 0.000 0.204 49 E C 0.009 176.550 176.600 -0.098 0.000 0.977 49 E CA 0.916 57.220 56.400 -0.160 0.000 0.950 49 E CB 0.408 29.916 29.700 -0.320 0.000 0.975 49 E HN 0.596 nan 8.360 nan 0.000 0.496 50 S N -1.759 113.887 115.700 -0.090 0.000 2.655 50 S HA 0.311 4.781 4.470 0.000 0.000 0.266 50 S C -1.490 173.116 174.600 0.010 0.000 1.149 50 S CA -0.581 57.604 58.200 -0.024 0.000 0.818 50 S CB 1.076 64.269 63.200 -0.012 0.000 1.130 50 S HN -0.118 nan 8.310 nan 0.000 0.476 51 V N 2.452 122.411 119.914 0.075 0.000 2.421 51 V HA 0.490 4.610 4.120 0.000 0.000 0.271 51 V C 1.451 177.632 176.094 0.146 0.000 1.031 51 V CA 1.233 63.610 62.300 0.129 0.000 1.032 51 V CB -0.465 31.488 31.823 0.216 0.000 1.009 51 V HN 1.469 nan 8.190 nan 0.000 0.477 52 G N 4.365 113.196 108.800 0.052 0.000 2.258 52 G HA2 -0.202 3.759 3.960 0.000 0.000 0.233 52 G HA3 -0.202 3.759 3.960 0.000 0.000 0.233 52 G C 0.038 174.964 174.900 0.043 0.000 1.006 52 G CA 0.022 45.128 45.100 0.009 0.000 0.620 52 G HN 0.629 nan 8.290 nan 0.000 0.511 53 E N 0.289 120.499 120.200 0.016 0.000 2.175 53 E HA 0.589 4.939 4.350 0.000 0.000 0.278 53 E C 0.281 176.820 176.600 -0.102 0.000 0.969 53 E CA -0.136 56.245 56.400 -0.032 0.000 0.796 53 E CB 2.514 32.163 29.700 -0.085 0.000 1.104 53 E HN 0.909 nan 8.360 nan 0.000 0.395 54 V N 0.195 120.074 119.914 -0.057 0.000 3.160 54 V HA 0.598 4.718 4.120 0.000 0.000 0.310 54 V C -1.514 174.525 176.094 -0.092 0.000 1.181 54 V CA -0.822 61.425 62.300 -0.089 0.000 1.047 54 V CB 1.335 33.230 31.823 0.119 0.000 1.068 54 V HN 0.519 nan 8.190 nan 0.000 0.441 55 Y N 0.559 120.930 120.300 0.118 0.000 2.485 55 Y HA 0.763 5.314 4.550 0.000 0.000 0.345 55 Y C -0.025 175.946 175.900 0.118 0.000 0.998 55 Y CA -1.551 56.657 58.100 0.180 0.000 1.059 55 Y CB 2.134 40.718 38.460 0.206 0.000 1.234 55 Y HN 0.590 nan 8.280 nan 0.000 0.461 56 I N 3.419 124.165 120.570 0.295 0.000 2.437 56 I HA 0.321 4.492 4.170 0.000 0.000 0.279 56 I C -0.398 175.714 176.117 -0.009 0.000 1.028 56 I CA -0.675 60.652 61.300 0.045 0.000 1.142 56 I CB 1.154 39.057 38.000 -0.162 0.000 1.266 56 I HN 0.402 nan 8.210 nan 0.000 0.461 57 K N 3.498 123.840 120.400 -0.097 0.000 2.095 57 K HA 0.540 4.860 4.320 0.000 0.000 0.252 57 K C -0.177 176.304 176.600 -0.198 0.000 0.977 57 K CA -0.313 55.791 56.287 -0.306 0.000 0.900 57 K CB 1.936 34.171 32.500 -0.441 0.000 1.060 57 K HN 0.504 nan 8.250 nan 0.000 0.449 58 S N 0.345 115.915 115.700 -0.216 0.000 2.730 58 S HA 0.308 4.779 4.470 0.000 0.000 0.284 58 S C -0.224 174.313 174.600 -0.105 0.000 1.153 58 S CA -0.707 57.423 58.200 -0.117 0.000 0.995 58 S CB 0.757 63.912 63.200 -0.074 0.000 1.058 58 S HN 0.724 nan 8.310 nan 0.000 0.552 62 G N 1.540 110.280 108.800 -0.100 0.000 2.245 62 G HA2 0.002 3.962 3.960 0.000 0.000 0.130 62 G HA3 0.002 3.962 3.960 0.000 0.000 0.130 62 G C -0.557 174.228 174.900 -0.191 0.000 1.040 62 G CA -0.155 44.851 45.100 -0.157 0.000 0.713 62 G HN 0.826 nan 8.290 nan 0.000 0.488 63 Q N -0.598 119.079 119.800 -0.205 0.000 2.306 63 Q HA 0.705 5.045 4.340 0.000 0.000 0.265 63 Q C -1.014 174.838 176.000 -0.247 0.000 1.022 63 Q CA -0.942 54.794 55.803 -0.112 0.000 0.853 63 Q CB 1.759 30.488 28.738 -0.016 0.000 1.327 63 Q HN 0.342 nan 8.270 nan 0.000 0.449 64 Y N 0.567 120.837 120.300 -0.050 0.000 2.377 64 Y HA 0.339 4.889 4.550 0.000 0.000 0.339 64 Y C -0.218 175.646 175.900 -0.060 0.000 1.011 64 Y CA -1.051 57.019 58.100 -0.050 0.000 1.093 64 Y CB 0.948 39.358 38.460 -0.083 0.000 1.201 64 Y HN 0.503 nan 8.280 nan 0.000 0.455 65 L N 3.100 124.390 121.223 0.111 0.000 2.456 65 L HA 0.609 4.949 4.340 0.000 0.000 0.272 65 L C -0.114 176.839 176.870 0.138 0.000 1.189 65 L CA 0.397 55.260 54.840 0.038 0.000 0.846 65 L CB 0.021 42.045 42.059 -0.058 0.000 1.111 65 L HN 0.803 nan 8.230 nan 0.000 0.475 66 A N 5.661 128.421 122.820 -0.100 0.000 2.583 66 A HA 0.773 5.093 4.320 0.000 0.000 0.289 66 A C -1.291 176.259 177.584 -0.056 0.000 1.151 66 A CA -0.699 51.242 52.037 -0.160 0.000 0.695 66 A CB 1.413 20.062 19.000 -0.585 0.000 1.290 66 A HN 0.715 nan 8.150 nan 0.000 0.419 67 M N 2.188 121.866 119.600 0.129 0.000 2.213 67 M HA 0.315 4.795 4.480 0.000 0.000 0.286 67 M C -1.188 175.370 176.300 0.430 0.000 1.008 67 M CA -0.624 54.866 55.300 0.317 0.000 0.937 67 M CB 1.367 34.184 32.600 0.362 0.000 1.600 67 M HN 1.000 nan 8.290 nan 0.000 0.450 68 D N 2.027 122.703 120.400 0.460 0.000 2.414 68 D HA 0.015 4.655 4.640 0.000 0.000 0.251 68 D C 0.552 177.033 176.300 0.301 0.000 1.252 68 D CA -0.075 54.127 54.000 0.336 0.000 0.999 68 D CB 0.861 41.743 40.800 0.136 0.000 1.093 68 D HN 0.610 nan 8.370 nan 0.000 0.515 69 T N -1.141 113.563 114.554 0.250 0.000 3.025 69 T HA -0.120 4.230 4.350 0.000 0.000 0.270 69 T C 0.712 175.516 174.700 0.173 0.000 1.126 69 T CA 1.117 63.370 62.100 0.255 0.000 1.105 69 T CB -0.308 68.674 68.868 0.191 0.000 0.884 69 T HN 0.323 nan 8.240 nan 0.000 0.522 70 D N -0.224 120.213 120.400 0.062 0.000 2.360 70 D HA 0.215 4.855 4.640 0.000 0.000 0.210 70 D C 1.483 177.596 176.300 -0.311 0.000 1.047 70 D CA 0.772 54.741 54.000 -0.053 0.000 0.854 70 D CB 0.361 41.133 40.800 -0.047 0.000 0.936 70 D HN 0.536 nan 8.370 nan 0.000 0.514 71 G N 1.167 109.750 108.800 -0.361 0.000 2.131 71 G HA2 -0.233 3.727 3.960 0.000 0.000 0.223 71 G HA3 -0.233 3.727 3.960 0.000 0.000 0.223 71 G C 0.091 174.836 174.900 -0.259 0.000 0.990 71 G CA -0.311 44.389 45.100 -0.666 0.000 0.671 71 G HN 0.261 nan 8.290 nan 0.000 0.521 72 L N 0.500 121.684 121.223 -0.065 0.000 2.307 72 L HA 0.630 4.970 4.340 0.000 0.000 0.282 72 L C 0.887 177.865 176.870 0.180 0.000 1.051 72 L CA -1.004 53.852 54.840 0.028 0.000 0.804 72 L CB 1.411 43.483 42.059 0.022 0.000 1.197 72 L HN 0.037 nan 8.230 nan 0.000 0.431 73 L N 3.831 125.146 121.223 0.152 0.000 2.350 73 L HA 0.418 4.759 4.340 0.000 0.000 0.275 73 L C -0.786 176.239 176.870 0.259 0.000 1.099 73 L CA -0.358 54.588 54.840 0.176 0.000 0.808 73 L CB 0.718 42.826 42.059 0.081 0.000 1.149 73 L HN 0.492 nan 8.230 nan 0.000 0.442 74 Y N 0.236 120.582 120.300 0.076 0.000 2.624 74 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 74 Y C -0.329 175.618 175.900 0.079 0.000 1.155 74 Y CA -1.569 56.567 58.100 0.060 0.000 1.046 74 Y CB 1.069 39.560 38.460 0.051 0.000 1.316 74 Y HN 0.464 nan 8.280 nan 0.000 0.457 75 G N 1.374 110.232 108.800 0.096 0.000 2.327 75 G HA2 0.442 4.402 3.960 0.000 0.000 0.302 75 G HA3 0.442 4.402 3.960 0.000 0.000 0.302 75 G C -0.898 174.077 174.900 0.125 0.000 1.113 75 G CA -0.433 44.684 45.100 0.028 0.000 0.921 75 G HN 0.724 nan 8.290 nan 0.000 0.425 76 S N 1.336 117.072 115.700 0.060 0.000 2.578 76 S HA 0.253 4.723 4.470 0.000 0.000 0.283 76 S C 1.124 175.837 174.600 0.188 0.000 1.195 76 S CA -0.660 57.642 58.200 0.171 0.000 1.050 76 S CB 1.440 64.707 63.200 0.111 0.000 1.012 76 S HN 0.549 nan 8.310 nan 0.000 0.511 77 Q N 1.344 121.241 119.800 0.162 0.000 2.212 77 Q HA 0.072 4.413 4.340 0.000 0.000 0.199 77 Q C 0.711 176.818 176.000 0.179 0.000 0.950 77 Q CA 0.901 56.793 55.803 0.149 0.000 0.863 77 Q CB -0.218 28.577 28.738 0.096 0.000 0.944 77 Q HN 0.878 nan 8.270 nan 0.000 0.465 78 T N -0.465 114.138 114.554 0.080 0.000 2.887 78 T HA 0.534 4.884 4.350 0.000 0.000 0.288 78 T C -2.725 171.789 174.700 -0.310 0.000 1.021 78 T CA -2.145 59.917 62.100 -0.064 0.000 1.000 78 T CB 2.483 71.320 68.868 -0.052 0.000 1.034 78 T HN -0.139 nan 8.240 nan 0.000 0.467 79 P HA 0.307 nan 4.420 nan 0.000 0.275 79 P C -1.038 176.038 177.300 -0.374 0.000 1.227 79 P CA -0.268 62.307 63.100 -0.874 0.000 0.781 79 P CB 0.693 31.615 31.700 -1.297 0.000 0.906 80 N N -0.457 118.103 118.700 -0.232 0.000 3.243 80 N HA 0.146 4.886 4.740 0.000 0.000 0.280 80 N C 0.632 176.114 175.510 -0.046 0.000 1.545 80 N CA -0.912 52.078 53.050 -0.099 0.000 0.854 80 N CB 0.387 38.843 38.487 -0.051 0.000 1.612 80 N HN 0.302 nan 8.380 nan 0.000 0.577 81 E N -0.949 119.228 120.200 -0.039 0.000 2.463 81 E HA -0.150 4.200 4.350 0.000 0.000 0.201 81 E C 0.283 176.825 176.600 -0.096 0.000 1.045 81 E CA 1.125 57.490 56.400 -0.057 0.000 0.872 81 E CB -0.309 29.351 29.700 -0.067 0.000 0.797 81 E HN 0.651 nan 8.360 nan 0.000 0.538 82 E N -0.342 119.817 120.200 -0.068 0.000 2.479 82 E HA 0.060 4.410 4.350 0.000 0.000 0.193 82 E C 0.738 177.224 176.600 -0.189 0.000 1.049 82 E CA 0.010 56.355 56.400 -0.092 0.000 0.870 82 E CB 0.335 30.066 29.700 0.052 0.000 0.944 82 E HN 0.341 nan 8.360 nan 0.000 0.492 83 C N 0.749 119.982 119.300 -0.112 0.000 2.791 83 C HA 0.255 4.716 4.460 0.000 0.000 0.270 83 C C 0.761 175.760 174.990 0.016 0.000 1.257 83 C CA -0.465 58.560 59.018 0.012 0.000 1.699 83 C CB -0.866 26.935 27.740 0.101 0.000 1.904 83 C HN 0.224 nan 8.230 nan 0.000 0.603 84 L N 1.067 122.137 121.223 -0.255 0.000 2.276 84 L HA 0.483 4.823 4.340 0.000 0.000 0.286 84 L C -0.672 175.898 176.870 -0.500 0.000 1.061 84 L CA 0.213 54.873 54.840 -0.300 0.000 0.807 84 L CB 0.556 42.468 42.059 -0.246 0.000 1.177 84 L HN 0.115 nan 8.230 nan 0.000 0.429 85 F N 3.337 123.284 119.950 -0.005 0.000 2.551 85 F HA 0.492 5.020 4.527 0.000 0.000 0.316 85 F C -0.260 175.593 175.800 0.088 0.000 1.089 85 F CA -0.729 57.319 58.000 0.080 0.000 0.915 85 F CB 1.501 40.598 39.000 0.161 0.000 1.186 85 F HN 0.122 nan 8.300 nan 0.000 0.456 86 L N 2.426 123.800 121.223 0.252 0.000 2.319 86 L HA 0.325 4.665 4.340 0.000 0.000 0.280 86 L C 0.060 177.028 176.870 0.164 0.000 1.099 86 L CA -0.201 54.732 54.840 0.155 0.000 0.828 86 L CB 0.934 43.054 42.059 0.101 0.000 1.150 86 L HN 0.638 nan 8.230 nan 0.000 0.442 87 E N 4.840 125.098 120.200 0.097 0.000 2.134 87 E HA 0.382 4.732 4.350 0.000 0.000 0.278 87 E C -0.946 175.592 176.600 -0.103 0.000 0.959 87 E CA -0.769 55.593 56.400 -0.063 0.000 0.783 87 E CB 0.817 30.561 29.700 0.073 0.000 1.095 87 E HN 0.425 nan 8.360 nan 0.000 0.399 88 R N 3.118 123.537 120.500 -0.136 0.000 2.837 88 R HA 0.391 4.731 4.340 0.000 0.000 0.271 88 R C -0.807 175.466 176.300 -0.044 0.000 0.993 88 R CA -1.122 54.938 56.100 -0.067 0.000 0.931 88 R CB 1.190 31.510 30.300 0.034 0.000 1.206 88 R HN 0.562 nan 8.270 nan 0.000 0.474 89 L N 1.162 122.369 121.223 -0.025 0.000 2.436 89 L HA 0.331 4.671 4.340 0.000 0.000 0.265 89 L C -0.364 176.536 176.870 0.051 0.000 1.168 89 L CA 0.341 55.183 54.840 0.003 0.000 0.815 89 L CB 0.617 42.664 42.059 -0.020 0.000 1.109 89 L HN 0.584 nan 8.230 nan 0.000 0.462 90 E N 2.463 122.710 120.200 0.079 0.000 2.304 90 E HA 0.336 4.686 4.350 0.000 0.000 0.277 90 E C -0.837 175.825 176.600 0.105 0.000 0.898 90 E CA -0.213 56.252 56.400 0.107 0.000 0.764 90 E CB 0.922 30.715 29.700 0.156 0.000 1.216 90 E HN 0.572 nan 8.360 nan 0.000 0.419 91 E N 2.937 123.157 120.200 0.034 0.000 3.286 91 E HA -0.316 4.034 4.350 0.000 0.000 0.292 91 E C -0.137 176.309 176.600 -0.257 0.000 0.928 91 E CA 1.057 57.450 56.400 -0.012 0.000 0.982 91 E CB -1.729 28.086 29.700 0.192 0.000 1.500 91 E HN 0.840 nan 8.360 nan 0.000 0.441 92 N N -2.008 116.546 118.700 -0.243 0.000 2.951 92 N HA -0.247 4.493 4.740 0.000 0.000 0.218 92 N C 0.730 175.985 175.510 -0.425 0.000 0.858 92 N CA 2.145 54.964 53.050 -0.386 0.000 1.050 92 N CB -0.917 37.228 38.487 -0.569 0.000 1.012 92 N HN 0.438 nan 8.380 nan 0.000 0.611 93 H N -2.825 116.200 119.070 -0.076 0.000 2.926 93 H HA 0.264 4.820 4.556 0.000 0.000 0.249 93 H C 0.220 175.410 175.328 -0.231 0.000 0.963 93 H CA 0.247 56.171 56.048 -0.207 0.000 1.158 93 H CB 0.043 29.574 29.762 -0.384 0.000 1.445 93 H HN 0.195 nan 8.280 nan 0.000 0.452 94 Y N 1.787 122.153 120.300 0.111 0.000 2.344 94 Y HA 0.272 4.823 4.550 0.000 0.000 0.330 94 Y C 0.451 176.386 175.900 0.059 0.000 1.330 94 Y CA -0.636 57.519 58.100 0.092 0.000 1.479 94 Y CB 0.601 39.103 38.460 0.070 0.000 1.428 94 Y HN -0.068 nan 8.280 nan 0.000 0.544 95 N N -0.706 118.165 118.700 0.285 0.000 2.272 95 N HA 0.556 5.296 4.740 0.000 0.000 0.305 95 N C -1.215 174.342 175.510 0.078 0.000 1.103 95 N CA -0.732 52.374 53.050 0.094 0.000 0.791 95 N CB 1.937 40.476 38.487 0.085 0.000 1.356 95 N HN 0.614 nan 8.380 nan 0.000 0.486 96 T N -2.030 112.440 114.554 -0.141 0.000 2.896 96 T HA 0.646 4.996 4.350 0.000 0.000 0.297 96 T C -1.551 172.939 174.700 -0.351 0.000 1.108 96 T CA -0.626 61.468 62.100 -0.010 0.000 1.004 96 T CB 0.921 69.896 68.868 0.178 0.000 1.159 96 T HN 0.284 nan 8.240 nan 0.000 0.499 97 Y N 0.209 120.666 120.300 0.261 0.000 2.373 97 Y HA 0.653 5.204 4.550 0.000 0.000 0.336 97 Y C -0.249 175.809 175.900 0.263 0.000 0.979 97 Y CA -1.204 57.005 58.100 0.181 0.000 1.080 97 Y CB 1.646 40.062 38.460 -0.073 0.000 1.190 97 Y HN 0.621 nan 8.280 nan 0.000 0.446 98 I N 1.966 122.729 120.570 0.322 0.000 2.441 98 I HA 0.304 4.474 4.170 0.000 0.000 0.295 98 I C 0.185 176.471 176.117 0.281 0.000 0.994 98 I CA -0.936 60.449 61.300 0.141 0.000 1.144 98 I CB 1.915 39.853 38.000 -0.104 0.000 1.314 98 I HN 0.534 nan 8.210 nan 0.000 0.445 99 S N 5.090 120.949 115.700 0.265 0.000 2.537 99 S HA 0.018 4.488 4.470 0.000 0.000 0.286 99 S C 1.128 175.690 174.600 -0.064 0.000 1.299 99 S CA -0.067 58.175 58.200 0.071 0.000 1.067 99 S CB 0.572 63.908 63.200 0.226 0.000 0.864 99 S HN 0.768 nan 8.310 nan 0.000 0.494 100 K N 4.084 124.373 120.400 -0.184 0.000 2.025 100 K HA -0.072 4.248 4.320 0.000 0.000 0.207 100 K C 2.092 178.569 176.600 -0.204 0.000 1.049 100 K CA 1.283 57.478 56.287 -0.154 0.000 0.933 100 K CB -0.239 32.165 32.500 -0.160 0.000 0.714 100 K HN 0.726 nan 8.250 nan 0.000 0.438 101 K N -0.344 119.875 120.400 -0.302 0.000 2.211 101 K HA -0.150 4.170 4.320 0.000 0.000 0.204 101 K C 0.504 176.749 176.600 -0.593 0.000 1.047 101 K CA 1.252 57.272 56.287 -0.444 0.000 0.935 101 K CB 0.072 32.241 32.500 -0.552 0.000 0.728 101 K HN 0.351 nan 8.250 nan 0.000 0.452 102 H N -1.216 117.741 119.070 -0.188 0.000 2.467 102 H HA 0.247 4.804 4.556 0.000 0.000 0.275 102 H C 1.027 176.150 175.328 -0.342 0.000 1.131 102 H CA 0.328 56.153 56.048 -0.371 0.000 0.989 102 H CB 0.802 30.221 29.762 -0.571 0.000 1.696 102 H HN 0.216 nan 8.280 nan 0.000 0.574 103 A N 1.701 124.428 122.820 -0.155 0.000 1.917 103 A HA -0.223 4.097 4.320 0.000 0.000 0.219 103 A C 2.333 179.831 177.584 -0.144 0.000 1.182 103 A CA 1.813 53.772 52.037 -0.131 0.000 0.633 103 A CB -0.049 18.897 19.000 -0.090 0.000 0.819 103 A HN 0.429 nan 8.150 nan 0.000 0.448 104 E N 0.805 120.918 120.200 -0.146 0.000 2.209 104 E HA -0.212 4.138 4.350 0.000 0.000 0.196 104 E C 1.304 177.818 176.600 -0.144 0.000 0.993 104 E CA 1.625 57.953 56.400 -0.119 0.000 0.819 104 E CB -0.466 29.169 29.700 -0.108 0.000 0.745 104 E HN 0.693 nan 8.360 nan 0.000 0.477 105 K N 0.106 120.347 120.400 -0.266 0.000 2.404 105 K HA 0.060 4.380 4.320 0.000 0.000 0.194 105 K C -0.230 176.280 176.600 -0.150 0.000 1.023 105 K CA 0.154 56.263 56.287 -0.298 0.000 1.094 105 K CB 0.071 32.141 32.500 -0.716 0.000 0.841 105 K HN -0.032 nan 8.250 nan 0.000 0.523 106 N N 0.358 118.958 118.700 -0.168 0.000 2.746 106 N HA -0.142 4.599 4.740 0.000 0.000 0.250 106 N C -1.745 173.713 175.510 -0.086 0.000 1.055 106 N CA 0.603 53.525 53.050 -0.214 0.000 0.699 106 N CB -1.181 37.270 38.487 -0.060 0.000 0.919 106 N HN 0.232 nan 8.380 nan 0.000 0.548 107 W N 1.067 122.227 121.300 -0.234 0.000 2.357 107 W HA 0.433 5.093 4.660 0.000 0.000 0.317 107 W C 0.539 176.982 176.519 -0.127 0.000 1.101 107 W CA -0.701 56.590 57.345 -0.091 0.000 1.380 107 W CB -0.684 28.780 29.460 0.007 0.000 1.266 107 W HN 0.026 nan 8.180 nan 0.000 0.419 108 F N 1.175 121.263 119.950 0.230 0.000 2.375 108 F HA 0.472 4.999 4.527 0.000 0.000 0.317 108 F C 0.573 176.473 175.800 0.167 0.000 1.124 108 F CA -1.044 57.061 58.000 0.175 0.000 1.050 108 F CB 0.261 39.304 39.000 0.071 0.000 1.314 108 F HN -0.303 nan 8.300 nan 0.000 0.511 109 V N 0.675 120.826 119.914 0.395 0.000 2.439 109 V HA 0.767 4.887 4.120 0.000 0.000 0.282 109 V C 0.236 176.514 176.094 0.307 0.000 1.039 109 V CA -0.230 62.196 62.300 0.211 0.000 0.913 109 V CB 0.807 32.608 31.823 -0.036 0.000 0.983 109 V HN 0.883 nan 8.190 nan 0.000 0.460 110 G N 4.189 113.117 108.800 0.213 0.000 2.692 110 G HA2 0.740 4.700 3.960 0.000 0.000 0.291 110 G HA3 0.740 4.700 3.960 0.000 0.000 0.291 110 G C -1.841 173.104 174.900 0.076 0.000 1.423 110 G CA -0.696 44.508 45.100 0.172 0.000 0.843 110 G HN 0.573 nan 8.290 nan 0.000 0.486 111 L N 0.214 121.415 121.223 -0.037 0.000 2.401 111 L HA 0.543 4.883 4.340 0.000 0.000 0.266 111 L C 0.054 176.794 176.870 -0.217 0.000 0.991 111 L CA -1.013 53.752 54.840 -0.125 0.000 0.818 111 L CB 2.591 44.560 42.059 -0.150 0.000 1.321 111 L HN 0.399 nan 8.230 nan 0.000 0.413 112 K N 0.852 121.114 120.400 -0.231 0.000 2.098 112 K HA 0.299 4.620 4.320 0.000 0.000 0.244 112 K C 0.427 176.835 176.600 -0.320 0.000 1.014 112 K CA -0.663 55.491 56.287 -0.221 0.000 0.917 112 K CB 1.226 33.632 32.500 -0.158 0.000 1.072 112 K HN 0.424 nan 8.250 nan 0.000 0.477 113 K N 0.906 121.183 120.400 -0.205 0.000 2.442 113 K HA -0.125 4.195 4.320 0.000 0.000 0.198 113 K C 0.921 177.475 176.600 -0.077 0.000 1.042 113 K CA 1.267 57.479 56.287 -0.125 0.000 0.958 113 K CB -0.144 32.329 32.500 -0.045 0.000 0.766 113 K HN 0.490 nan 8.250 nan 0.000 0.474 114 N N -0.878 117.742 118.700 -0.133 0.000 2.280 114 N HA 0.050 4.790 4.740 0.000 0.000 0.192 114 N C 0.791 176.255 175.510 -0.077 0.000 1.109 114 N CA 0.534 53.556 53.050 -0.047 0.000 0.855 114 N CB 0.859 39.322 38.487 -0.040 0.000 0.974 114 N HN 0.091 nan 8.380 nan 0.000 0.482 115 G N -0.616 107.972 108.800 -0.354 0.000 2.157 115 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 115 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 115 G C -0.002 174.806 174.900 -0.154 0.000 0.979 115 G CA 0.361 45.282 45.100 -0.300 0.000 0.650 115 G HN 0.864 nan 8.290 nan 0.000 0.529 116 S N -1.091 114.521 115.700 -0.147 0.000 2.638 116 S HA 0.713 5.184 4.470 0.000 0.000 0.298 116 S C 0.608 175.155 174.600 -0.089 0.000 1.111 116 S CA -0.279 57.870 58.200 -0.085 0.000 1.027 116 S CB 2.065 65.228 63.200 -0.061 0.000 1.064 116 S HN 0.829 nan 8.310 nan 0.000 0.525 117 C N 2.222 121.491 119.300 -0.050 0.000 2.676 117 C HA 0.387 4.847 4.460 0.000 0.000 0.416 117 C C 0.891 175.852 174.990 -0.049 0.000 1.299 117 C CA -0.510 58.487 59.018 -0.036 0.000 2.048 117 C CB -0.580 27.154 27.740 -0.010 0.000 2.713 117 C HN 0.812 nan 8.230 nan 0.000 0.624 118 K N 1.341 121.715 120.400 -0.045 0.000 2.110 118 K HA 0.430 4.750 4.320 0.000 0.000 0.263 118 K C -0.006 176.550 176.600 -0.074 0.000 0.975 118 K CA -0.473 55.777 56.287 -0.062 0.000 0.895 118 K CB 1.103 33.566 32.500 -0.061 0.000 1.060 118 K HN 0.582 nan 8.250 nan 0.000 0.448 119 R N 0.564 120.995 120.500 -0.116 0.000 2.441 119 R HA 0.076 4.416 4.340 0.000 0.000 0.284 119 R C 1.335 177.454 176.300 -0.300 0.000 1.070 119 R CA 0.211 56.189 56.100 -0.203 0.000 1.047 119 R CB 0.811 30.985 30.300 -0.210 0.000 1.016 119 R HN 0.909 nan 8.270 nan 0.000 0.477 120 G N 4.444 112.925 108.800 -0.532 0.000 2.681 120 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 120 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 120 G C -1.040 173.463 174.900 -0.661 0.000 1.210 120 G CA 0.668 45.298 45.100 -0.782 0.000 0.783 120 G HN 0.583 nan 8.290 nan 0.000 0.609 121 P HA -0.068 nan 4.420 nan 0.000 0.220 121 P C 1.702 179.004 177.300 0.004 0.000 1.144 121 P CA 0.850 63.875 63.100 -0.126 0.000 0.800 121 P CB 0.082 31.737 31.700 -0.075 0.000 0.772 122 R N -0.994 119.469 120.500 -0.063 0.000 2.297 122 R HA 0.118 4.458 4.340 0.000 0.000 0.197 122 R C 0.905 177.219 176.300 0.023 0.000 0.943 122 R CA 0.546 56.645 56.100 -0.001 0.000 1.038 122 R CB -1.235 29.035 30.300 -0.050 0.000 0.957 122 R HN 0.298 nan 8.270 nan 0.000 0.484 123 T N -0.189 114.398 114.554 0.056 0.000 2.907 123 T HA 0.505 4.855 4.350 0.000 0.000 0.284 123 T C 0.029 174.854 174.700 0.207 0.000 1.004 123 T CA -0.613 61.520 62.100 0.055 0.000 1.063 123 T CB 1.734 70.708 68.868 0.178 0.000 0.992 123 T HN 0.425 nan 8.240 nan 0.000 0.483 124 H N -0.358 118.739 119.070 0.045 0.000 2.987 124 H HA 0.231 4.787 4.556 0.000 0.000 0.316 124 H C -1.702 173.519 175.328 -0.178 0.000 1.380 124 H CA -1.048 55.026 56.048 0.043 0.000 1.160 124 H CB 0.109 29.936 29.762 0.108 0.000 1.865 124 H HN 0.524 nan 8.280 nan 0.000 0.521 125 Y N 0.625 121.024 120.300 0.165 0.000 2.717 125 Y HA 0.264 4.814 4.550 0.000 0.000 0.330 125 Y C 1.756 177.712 175.900 0.094 0.000 1.217 125 Y CA 2.626 60.730 58.100 0.007 0.000 1.506 125 Y CB 0.342 38.864 38.460 0.103 0.000 1.268 125 Y HN 1.039 nan 8.280 nan 0.000 0.561 126 G N 1.810 110.695 108.800 0.141 0.000 2.218 126 G HA2 -0.186 3.775 3.960 0.000 0.000 0.216 126 G HA3 -0.186 3.775 3.960 0.000 0.000 0.216 126 G C -0.033 174.850 174.900 -0.028 0.000 0.994 126 G CA -0.400 44.752 45.100 0.087 0.000 0.637 126 G HN 0.536 nan 8.290 nan 0.000 0.505 127 Q N -0.049 119.654 119.800 -0.161 0.000 2.214 127 Q HA 0.601 4.941 4.340 0.000 0.000 0.251 127 Q C 0.760 176.609 176.000 -0.252 0.000 0.936 127 Q CA -0.576 55.084 55.803 -0.239 0.000 0.894 127 Q CB 1.336 29.845 28.738 -0.382 0.000 1.252 127 Q HN 0.230 nan 8.270 nan 0.000 0.448 128 K N 0.548 120.802 120.400 -0.243 0.000 2.365 128 K HA 0.017 4.337 4.320 0.000 0.000 0.197 128 K C 1.612 177.994 176.600 -0.363 0.000 1.042 128 K CA 0.700 56.809 56.287 -0.298 0.000 0.987 128 K CB 0.124 32.477 32.500 -0.245 0.000 0.779 128 K HN 0.640 nan 8.250 nan 0.000 0.484 129 A N 1.862 124.491 122.820 -0.318 0.000 2.070 129 A HA -0.109 4.211 4.320 0.000 0.000 0.220 129 A C 2.017 179.404 177.584 -0.328 0.000 1.159 129 A CA 1.069 52.914 52.037 -0.320 0.000 0.656 129 A CB -0.653 18.207 19.000 -0.232 0.000 0.800 129 A HN 0.467 nan 8.150 nan 0.000 0.453 130 I N -3.484 116.904 120.570 -0.303 0.000 3.860 130 I HA 0.289 4.459 4.170 0.000 0.000 0.319 130 I C -0.190 175.848 176.117 -0.132 0.000 1.279 130 I CA -0.172 61.037 61.300 -0.151 0.000 1.220 130 I CB -0.052 37.732 38.000 -0.360 0.000 1.027 130 I HN -0.025 nan 8.210 nan 0.000 0.428 131 L N 2.336 123.324 121.223 -0.391 0.000 2.325 131 L HA 0.398 4.739 4.340 0.000 0.000 0.284 131 L C -0.792 175.802 176.870 -0.459 0.000 1.089 131 L CA -0.036 54.565 54.840 -0.399 0.000 0.836 131 L CB 0.116 41.708 42.059 -0.779 0.000 1.184 131 L HN 0.040 nan 8.230 nan 0.000 0.444 132 F N 3.741 123.722 119.950 0.052 0.000 2.541 132 F HA 0.675 5.202 4.527 0.000 0.000 0.331 132 F C -0.238 175.741 175.800 0.299 0.000 1.057 132 F CA -0.873 57.221 58.000 0.157 0.000 0.975 132 F CB 1.923 41.056 39.000 0.221 0.000 1.246 132 F HN 0.167 nan 8.300 nan 0.000 0.484 133 L N 4.444 125.970 121.223 0.505 0.000 2.541 133 L HA 0.518 4.858 4.340 0.000 0.000 0.266 133 L C -2.843 174.235 176.870 0.347 0.000 0.966 133 L CA -1.968 53.112 54.840 0.400 0.000 0.871 133 L CB 1.817 44.116 42.059 0.401 0.000 1.232 133 L HN 0.165 nan 8.230 nan 0.000 0.408 134 P HA 0.235 nan 4.420 nan 0.000 0.280 134 P C -0.995 176.394 177.300 0.150 0.000 1.300 134 P CA 0.017 63.241 63.100 0.206 0.000 0.785 134 P CB 0.697 32.492 31.700 0.160 0.000 0.874 135 L N 6.004 127.325 121.223 0.163 0.000 2.334 135 L HA 0.540 4.880 4.340 0.000 0.000 0.272 135 L C -2.230 174.684 176.870 0.072 0.000 1.020 135 L CA -2.876 52.030 54.840 0.110 0.000 0.812 135 L CB 1.441 43.583 42.059 0.137 0.000 1.264 135 L HN 0.097 nan 8.230 nan 0.000 0.439 136 P HA 0.103 nan 4.420 nan 0.000 0.275 136 P C -0.513 176.789 177.300 0.004 0.000 1.228 136 P CA -0.356 62.753 63.100 0.016 0.000 0.786 136 P CB 0.980 32.683 31.700 0.004 0.000 0.927 137 V N 0.000 119.910 119.914 -0.007 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 137 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556