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_D 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 0.033 0.000 0.967 1 F CA 0.000 58.021 58.000 0.035 0.000 1.383 1 F CB 0.000 39.016 39.000 0.026 0.000 1.145 2 N N 3.369 122.061 118.700 -0.014 0.000 2.442 2 N HA 0.411 5.151 4.740 0.000 0.000 0.265 2 N C -0.544 174.858 175.510 -0.180 0.000 1.138 2 N CA 0.310 53.316 53.050 -0.074 0.000 0.956 2 N CB 1.406 39.881 38.487 -0.020 0.000 1.067 2 N HN 0.325 nan 8.380 nan 0.000 0.474 3 L N 3.678 124.764 121.223 -0.227 0.000 2.330 3 L HA 0.599 4.939 4.340 0.000 0.000 0.271 3 L C -1.863 174.939 176.870 -0.114 0.000 1.013 3 L CA -1.686 53.022 54.840 -0.221 0.000 0.816 3 L CB 1.880 43.753 42.059 -0.311 0.000 1.287 3 L HN 0.296 nan 8.230 nan 0.000 0.435 4 P HA 0.457 nan 4.420 nan 0.000 0.283 4 P C -2.716 174.548 177.300 -0.061 0.000 1.278 4 P CA -1.848 61.222 63.100 -0.051 0.000 0.834 4 P CB 0.056 31.740 31.700 -0.027 0.000 1.150 5 P HA 0.054 nan 4.420 nan 0.000 0.265 5 P C 1.207 178.396 177.300 -0.185 0.000 1.187 5 P CA 0.280 63.325 63.100 -0.092 0.000 0.766 5 P CB 0.041 31.699 31.700 -0.070 0.000 0.820 6 G N 2.743 111.389 108.800 -0.256 0.000 2.866 6 G HA2 -0.235 3.725 3.960 0.000 0.000 0.207 6 G HA3 -0.235 3.725 3.960 0.000 0.000 0.207 6 G C 0.024 174.398 174.900 -0.876 0.000 1.402 6 G CA 0.241 44.969 45.100 -0.620 0.000 0.830 6 G HN 0.730 nan 8.290 nan 0.000 0.644 7 N N -0.997 117.387 118.700 -0.527 0.000 2.648 7 N HA -0.140 4.600 4.740 0.000 0.000 0.265 7 N C -0.644 174.681 175.510 -0.307 0.000 1.100 7 N CA 0.939 53.802 53.050 -0.312 0.000 0.715 7 N CB -1.299 37.079 38.487 -0.182 0.000 0.881 7 N HN 0.532 nan 8.380 nan 0.000 0.548 8 Y N -0.595 119.734 120.300 0.047 0.000 2.557 8 Y HA 0.231 4.781 4.550 0.000 0.000 0.247 8 Y C 1.731 177.657 175.900 0.042 0.000 1.164 8 Y CA -0.361 57.771 58.100 0.053 0.000 1.218 8 Y CB 0.495 38.992 38.460 0.063 0.000 1.210 8 Y HN 0.127 nan 8.280 nan 0.000 0.529 9 K N 0.670 121.150 120.400 0.133 0.000 2.186 9 K HA 0.085 4.405 4.320 0.000 0.000 0.202 9 K C 0.257 176.896 176.600 0.065 0.000 1.052 9 K CA 0.843 57.183 56.287 0.090 0.000 0.965 9 K CB 0.303 32.836 32.500 0.056 0.000 0.746 9 K HN 0.123 nan 8.250 nan 0.000 0.457 10 K N 1.132 121.566 120.400 0.056 0.000 2.340 10 K HA 0.327 4.647 4.320 0.000 0.000 0.244 10 K C -2.729 173.899 176.600 0.047 0.000 0.973 10 K CA -2.303 54.007 56.287 0.039 0.000 0.828 10 K CB 1.458 33.973 32.500 0.024 0.000 1.226 10 K HN -0.166 nan 8.250 nan 0.000 0.437 11 P HA 0.131 nan 4.420 nan 0.000 0.275 11 P C -1.003 176.317 177.300 0.034 0.000 1.228 11 P CA -0.194 62.923 63.100 0.028 0.000 0.786 11 P CB 0.870 32.573 31.700 0.005 0.000 0.927 12 K N 1.687 122.116 120.400 0.048 0.000 2.378 12 K HA 0.617 4.937 4.320 0.000 0.000 0.244 12 K C -0.306 176.341 176.600 0.078 0.000 1.039 12 K CA -0.999 55.328 56.287 0.067 0.000 0.863 12 K CB 1.402 33.958 32.500 0.095 0.000 1.326 12 K HN 0.440 nan 8.250 nan 0.000 0.460 13 L N 1.758 123.057 121.223 0.127 0.000 2.341 13 L HA 0.486 4.826 4.340 0.000 0.000 0.278 13 L C -0.265 176.789 176.870 0.306 0.000 1.005 13 L CA -0.861 54.095 54.840 0.192 0.000 0.818 13 L CB 1.231 43.404 42.059 0.190 0.000 1.259 13 L HN 0.256 nan 8.230 nan 0.000 0.418 14 L N 3.830 125.247 121.223 0.325 0.000 2.302 14 L HA 0.277 4.618 4.340 0.000 0.000 0.285 14 L C -0.715 176.457 176.870 0.504 0.000 1.090 14 L CA -0.388 54.676 54.840 0.374 0.000 0.866 14 L CB 0.214 42.383 42.059 0.184 0.000 1.244 14 L HN 0.467 nan 8.230 nan 0.000 0.435 15 Y N 3.429 123.913 120.300 0.307 0.000 2.316 15 Y HA 0.215 4.765 4.550 0.000 0.000 0.331 15 Y C 0.178 176.043 175.900 -0.059 0.000 1.083 15 Y CA -0.329 57.777 58.100 0.011 0.000 1.206 15 Y CB 1.079 39.517 38.460 -0.037 0.000 1.195 15 Y HN 0.568 nan 8.280 nan 0.000 0.497 16 C N 4.049 122.804 119.300 -0.909 0.000 2.351 16 C HA 0.317 4.777 4.460 0.000 0.000 0.359 16 C C 1.755 176.133 174.990 -1.020 0.000 1.193 16 C CA -0.208 58.196 59.018 -1.024 0.000 2.270 16 C CB 0.955 28.163 27.740 -0.886 0.000 2.369 16 C HN 1.054 nan 8.230 nan 0.000 0.553 17 S N 2.360 117.630 115.700 -0.717 0.000 2.442 17 S HA -0.070 4.400 4.470 0.000 0.000 0.236 17 S C 0.922 175.300 174.600 -0.369 0.000 1.007 17 S CA 0.917 58.835 58.200 -0.470 0.000 0.965 17 S CB -0.480 62.442 63.200 -0.464 0.000 0.773 17 S HN 0.791 nan 8.310 nan 0.000 0.504 21 H N -0.478 118.253 119.070 -0.565 0.000 2.573 21 H HA 0.737 5.293 4.556 0.000 0.000 0.351 21 H C -0.867 174.194 175.328 -0.446 0.000 1.163 21 H CA -0.604 55.230 56.048 -0.356 0.000 1.205 21 H CB 1.423 31.079 29.762 -0.178 0.000 1.605 21 H HN 0.058 nan 8.280 nan 0.000 0.525 22 F N 0.746 120.787 119.950 0.151 0.000 2.432 22 F HA 0.264 4.791 4.527 -0.000 0.000 0.329 22 F C -0.056 175.833 175.800 0.148 0.000 1.076 22 F CA -0.955 57.145 58.000 0.167 0.000 1.018 22 F CB 0.910 40.008 39.000 0.163 0.000 1.201 22 F HN 0.257 nan 8.300 nan 0.000 0.489 23 L N 3.437 124.857 121.223 0.328 0.000 2.331 23 L HA 0.415 4.755 4.340 0.000 0.000 0.278 23 L C -0.233 176.727 176.870 0.150 0.000 1.106 23 L CA 0.064 55.019 54.840 0.191 0.000 0.824 23 L CB 0.415 42.535 42.059 0.101 0.000 1.142 23 L HN 0.636 nan 8.230 nan 0.000 0.443 24 R N 5.563 126.128 120.500 0.108 0.000 2.621 24 R HA 0.655 4.995 4.340 0.000 0.000 0.292 24 R C -1.563 174.765 176.300 0.047 0.000 0.969 24 R CA -0.620 55.535 56.100 0.091 0.000 0.887 24 R CB 1.149 31.511 30.300 0.104 0.000 1.180 24 R HN 0.720 nan 8.270 nan 0.000 0.450 25 I N 6.534 127.132 120.570 0.046 0.000 2.439 25 I HA 0.274 4.444 4.170 0.000 0.000 0.283 25 I C -0.398 175.735 176.117 0.026 0.000 1.023 25 I CA -0.744 60.570 61.300 0.022 0.000 1.100 25 I CB 1.637 39.638 38.000 0.002 0.000 1.238 25 I HN 0.429 nan 8.210 nan 0.000 0.445 26 L N 7.054 128.261 121.223 -0.027 0.000 2.379 26 L HA 0.375 4.715 4.340 0.000 0.000 0.269 26 L C -1.457 175.399 176.870 -0.023 0.000 1.084 26 L CA -1.563 53.215 54.840 -0.102 0.000 0.802 26 L CB 0.790 42.750 42.059 -0.166 0.000 1.175 26 L HN 0.267 nan 8.230 nan 0.000 0.448 27 P HA -0.188 nan 4.420 nan 0.000 0.218 27 P C 0.338 177.652 177.300 0.023 0.000 1.146 27 P CA 1.261 64.378 63.100 0.028 0.000 0.813 27 P CB -0.018 31.708 31.700 0.042 0.000 0.778 28 D N -2.737 117.666 120.400 0.005 0.000 2.319 28 D HA 0.222 4.862 4.640 0.000 0.000 0.230 28 D C 0.891 177.214 176.300 0.038 0.000 1.094 28 D CA 0.139 54.149 54.000 0.018 0.000 0.856 28 D CB -0.850 39.951 40.800 0.002 0.000 0.915 28 D HN 0.052 nan 8.370 nan 0.000 0.517 29 G N 0.048 108.876 108.800 0.046 0.000 2.289 29 G HA2 -0.229 3.731 3.960 0.000 0.000 0.280 29 G HA3 -0.229 3.731 3.960 0.000 0.000 0.280 29 G C -0.063 174.886 174.900 0.082 0.000 1.089 29 G CA 0.159 45.307 45.100 0.081 0.000 0.939 29 G HN 0.362 nan 8.290 nan 0.000 0.499 30 T N -0.140 114.439 114.554 0.041 0.000 2.792 30 T HA 0.603 4.953 4.350 0.000 0.000 0.280 30 T C 0.257 174.972 174.700 0.025 0.000 0.990 30 T CA -0.499 61.622 62.100 0.035 0.000 0.960 30 T CB 2.478 71.351 68.868 0.009 0.000 0.939 30 T HN 0.522 nan 8.240 nan 0.000 0.439 31 V N 4.639 124.575 119.914 0.036 0.000 2.630 31 V HA 0.797 4.917 4.120 0.000 0.000 0.305 31 V C -0.315 175.790 176.094 0.019 0.000 1.046 31 V CA -0.645 61.669 62.300 0.023 0.000 0.934 31 V CB 1.776 33.610 31.823 0.018 0.000 1.003 31 V HN 1.107 nan 8.190 nan 0.000 0.451 32 D N 1.881 122.294 120.400 0.022 0.000 2.871 32 D HA 0.273 4.913 4.640 0.000 0.000 0.330 32 D C -0.507 175.819 176.300 0.042 0.000 1.364 32 D CA -0.197 53.813 54.000 0.016 0.000 0.759 32 D CB 1.380 42.188 40.800 0.012 0.000 1.325 32 D HN 0.794 nan 8.370 nan 0.000 0.452 33 G N -1.359 107.460 108.800 0.031 0.000 2.432 33 G HA2 0.562 4.522 3.960 0.000 0.000 0.331 33 G HA3 0.562 4.522 3.960 0.000 0.000 0.331 33 G C -1.110 173.918 174.900 0.213 0.000 1.170 33 G CA -0.374 44.791 45.100 0.108 0.000 0.943 33 G HN 0.535 nan 8.290 nan 0.000 0.483 34 T N -0.390 114.339 114.554 0.292 0.000 2.916 34 T HA 0.378 4.728 4.350 0.000 0.000 0.298 34 T C 0.792 175.656 174.700 0.274 0.000 1.031 34 T CA -0.722 61.536 62.100 0.264 0.000 0.993 34 T CB 1.320 70.312 68.868 0.206 0.000 1.045 34 T HN 0.418 nan 8.240 nan 0.000 0.454 35 R N 1.867 122.447 120.500 0.134 0.000 2.297 35 R HA 0.102 4.442 4.340 0.000 0.000 0.197 35 R C -0.169 176.264 176.300 0.222 0.000 0.943 35 R CA -0.059 56.078 56.100 0.062 0.000 1.038 35 R CB 0.089 30.323 30.300 -0.110 0.000 0.957 35 R HN 0.548 nan 8.270 nan 0.000 0.484 36 D N 1.328 121.846 120.400 0.196 0.000 2.352 36 D HA 0.003 4.643 4.640 0.000 0.000 0.245 36 D C 0.921 177.266 176.300 0.075 0.000 1.224 36 D CA -0.053 54.024 54.000 0.127 0.000 0.879 36 D CB 0.798 41.643 40.800 0.075 0.000 1.057 36 D HN -0.098 nan 8.370 nan 0.000 0.491 37 R N 2.175 122.693 120.500 0.031 0.000 2.316 37 R HA -0.054 4.287 4.340 0.000 0.000 0.202 37 R C 1.015 177.186 176.300 -0.215 0.000 1.029 37 R CA 0.920 56.868 56.100 -0.253 0.000 1.018 37 R CB 0.113 30.344 30.300 -0.115 0.000 0.888 37 R HN 0.409 nan 8.270 nan 0.000 0.471 38 S N -0.753 114.890 115.700 -0.096 0.000 2.614 38 S HA 0.055 4.525 4.470 0.000 0.000 0.230 38 S C 0.105 174.669 174.600 -0.060 0.000 0.952 38 S CA -0.726 57.428 58.200 -0.077 0.000 0.949 38 S CB 0.094 63.271 63.200 -0.038 0.000 0.786 38 S HN 0.164 nan 8.310 nan 0.000 0.478 39 D N 1.713 122.074 120.400 -0.064 0.000 2.382 39 D HA 0.030 4.670 4.640 0.000 0.000 0.240 39 D C 0.383 176.661 176.300 -0.038 0.000 1.146 39 D CA 0.148 54.143 54.000 -0.008 0.000 0.897 39 D CB 0.932 41.750 40.800 0.031 0.000 1.197 39 D HN 0.410 nan 8.370 nan 0.000 0.432 40 Q N 1.240 121.032 119.800 -0.014 0.000 2.247 40 Q HA -0.005 4.335 4.340 0.000 0.000 0.204 40 Q C -0.181 175.589 176.000 -0.382 0.000 0.872 40 Q CA 0.101 55.796 55.803 -0.180 0.000 0.951 40 Q CB 0.193 28.798 28.738 -0.221 0.000 1.099 40 Q HN 0.454 nan 8.270 nan 0.000 0.501 41 H N -0.748 118.306 119.070 -0.026 0.000 2.549 41 H HA 0.167 4.723 4.556 0.000 0.000 0.253 41 H C 0.721 176.040 175.328 -0.015 0.000 1.170 41 H CA -0.078 55.959 56.048 -0.018 0.000 0.943 41 H CB 0.411 30.169 29.762 -0.006 0.000 1.849 41 H HN 0.300 nan 8.280 nan 0.000 0.603 42 I N -2.733 117.857 120.570 0.033 0.000 4.181 42 I HA 0.243 4.413 4.170 0.000 0.000 0.331 42 I C -0.312 175.806 176.117 0.002 0.000 1.312 42 I CA -0.353 60.964 61.300 0.029 0.000 1.146 42 I CB 0.360 38.350 38.000 -0.017 0.000 1.074 42 I HN -0.124 nan 8.210 nan 0.000 0.402 43 Q N 3.087 122.868 119.800 -0.032 0.000 2.286 43 Q HA 0.575 4.915 4.340 0.000 0.000 0.267 43 Q C -0.875 175.112 176.000 -0.023 0.000 1.028 43 Q CA 0.726 56.510 55.803 -0.032 0.000 0.901 43 Q CB 1.234 29.941 28.738 -0.053 0.000 1.183 43 Q HN 0.446 nan 8.270 nan 0.000 0.392 44 L N 1.691 122.908 121.223 -0.011 0.000 2.323 44 L HA 0.618 4.958 4.340 0.000 0.000 0.265 44 L C -0.490 176.371 176.870 -0.014 0.000 1.012 44 L CA -1.311 53.513 54.840 -0.027 0.000 0.820 44 L CB 1.970 44.007 42.059 -0.037 0.000 1.334 44 L HN 0.424 nan 8.230 nan 0.000 0.427 45 Q N 1.732 121.513 119.800 -0.030 0.000 2.321 45 Q HA 0.604 4.944 4.340 0.000 0.000 0.270 45 Q C -1.810 174.200 176.000 0.017 0.000 1.032 45 Q CA -0.376 55.428 55.803 0.001 0.000 0.784 45 Q CB 1.883 30.610 28.738 -0.019 0.000 1.264 45 Q HN 0.418 nan 8.270 nan 0.000 0.448 46 L N 2.181 123.456 121.223 0.086 0.000 2.322 46 L HA 0.693 5.033 4.340 0.000 0.000 0.279 46 L C -0.495 176.412 176.870 0.061 0.000 1.036 46 L CA 0.091 54.990 54.840 0.099 0.000 0.807 46 L CB 2.093 44.280 42.059 0.213 0.000 1.226 46 L HN 0.699 nan 8.230 nan 0.000 0.433 47 S N 1.017 116.720 115.700 0.005 0.000 2.542 47 S HA 0.841 5.311 4.470 0.000 0.000 0.293 47 S C -0.665 173.835 174.600 -0.167 0.000 1.089 47 S CA -0.773 57.412 58.200 -0.025 0.000 0.961 47 S CB 1.934 65.225 63.200 0.152 0.000 1.062 47 S HN 0.668 nan 8.310 nan 0.000 0.483 48 A N 1.397 124.071 122.820 -0.244 0.000 2.280 48 A HA 0.532 4.852 4.320 0.000 0.000 0.320 48 A C 0.855 178.400 177.584 -0.065 0.000 1.366 48 A CA -0.500 51.386 52.037 -0.250 0.000 0.938 48 A CB 0.253 19.071 19.000 -0.304 0.000 1.157 48 A HN 0.912 nan 8.150 nan 0.000 0.536 49 E N 2.639 122.788 120.200 -0.085 0.000 2.150 49 E HA -0.046 4.304 4.350 0.000 0.000 0.193 49 E C 0.641 177.229 176.600 -0.020 0.000 0.985 49 E CA 1.712 58.089 56.400 -0.038 0.000 0.814 49 E CB 0.045 29.636 29.700 -0.183 0.000 0.752 49 E HN 0.827 nan 8.360 nan 0.000 0.466 50 S N -2.511 113.170 115.700 -0.030 0.000 2.656 50 S HA 0.293 4.763 4.470 0.000 0.000 0.265 50 S C -0.856 173.768 174.600 0.040 0.000 1.132 50 S CA -0.568 57.640 58.200 0.013 0.000 0.819 50 S CB 0.657 63.865 63.200 0.013 0.000 1.119 50 S HN -0.029 nan 8.310 nan 0.000 0.476 51 V N 2.175 122.144 119.914 0.091 0.000 2.475 51 V HA 0.452 4.573 4.120 0.000 0.000 0.292 51 V C 1.771 177.975 176.094 0.183 0.000 1.003 51 V CA 1.685 64.076 62.300 0.152 0.000 1.120 51 V CB -0.487 31.470 31.823 0.223 0.000 0.937 51 V HN 2.005 nan 8.190 nan 0.000 0.476 52 G N 4.348 113.217 108.800 0.115 0.000 2.284 52 G HA2 -0.205 3.755 3.960 0.000 0.000 0.230 52 G HA3 -0.205 3.755 3.960 0.000 0.000 0.230 52 G C 0.055 174.998 174.900 0.072 0.000 1.021 52 G CA 0.092 45.246 45.100 0.090 0.000 0.619 52 G HN 0.657 nan 8.290 nan 0.000 0.510 53 E N 0.634 120.854 120.200 0.034 0.000 2.174 53 E HA 0.559 4.909 4.350 0.000 0.000 0.282 53 E C 0.262 176.801 176.600 -0.100 0.000 0.992 53 E CA -0.188 56.195 56.400 -0.029 0.000 0.803 53 E CB 2.526 32.178 29.700 -0.080 0.000 1.090 53 E HN 0.903 nan 8.360 nan 0.000 0.396 54 V N 0.408 120.280 119.914 -0.070 0.000 3.158 54 V HA 0.586 4.706 4.120 0.000 0.000 0.311 54 V C -1.438 174.594 176.094 -0.104 0.000 1.181 54 V CA -0.836 61.397 62.300 -0.112 0.000 1.054 54 V CB 1.313 33.119 31.823 -0.027 0.000 1.085 54 V HN 0.524 nan 8.190 nan 0.000 0.446 55 Y N 0.548 120.891 120.300 0.073 0.000 2.468 55 Y HA 0.782 5.332 4.550 0.000 0.000 0.342 55 Y C -0.029 175.905 175.900 0.057 0.000 1.021 55 Y CA -1.184 57.004 58.100 0.146 0.000 1.079 55 Y CB 2.098 40.667 38.460 0.182 0.000 1.226 55 Y HN 0.585 nan 8.280 nan 0.000 0.460 56 I N 3.384 124.093 120.570 0.231 0.000 2.411 56 I HA 0.380 4.550 4.170 0.000 0.000 0.284 56 I C -0.617 175.457 176.117 -0.072 0.000 1.012 56 I CA -0.720 60.573 61.300 -0.012 0.000 1.119 56 I CB 1.587 39.465 38.000 -0.204 0.000 1.261 56 I HN 0.429 nan 8.210 nan 0.000 0.448 57 K N 4.410 124.713 120.400 -0.161 0.000 2.281 57 K HA 0.683 5.003 4.320 0.000 0.000 0.242 57 K C -0.257 176.224 176.600 -0.198 0.000 0.971 57 K CA -0.483 55.612 56.287 -0.321 0.000 0.834 57 K CB 1.931 34.110 32.500 -0.535 0.000 1.181 57 K HN 0.679 nan 8.250 nan 0.000 0.435 58 S N 0.122 115.709 115.700 -0.188 0.000 2.745 58 S HA 0.383 4.853 4.470 0.000 0.000 0.292 58 S C 0.172 174.715 174.600 -0.094 0.000 1.133 58 S CA -0.689 57.451 58.200 -0.099 0.000 0.998 58 S CB 1.028 64.200 63.200 -0.047 0.000 1.087 58 S HN 0.736 nan 8.310 nan 0.000 0.551 62 G N 1.573 110.330 108.800 -0.072 0.000 2.135 62 G HA2 -0.117 3.843 3.960 0.000 0.000 0.183 62 G HA3 -0.117 3.843 3.960 0.000 0.000 0.183 62 G C -0.346 174.484 174.900 -0.117 0.000 1.004 62 G CA 0.020 45.058 45.100 -0.104 0.000 0.677 62 G HN 0.812 nan 8.290 nan 0.000 0.512 63 Q N -0.762 118.963 119.800 -0.126 0.000 2.205 63 Q HA 0.648 4.988 4.340 0.000 0.000 0.249 63 Q C -0.879 175.001 176.000 -0.201 0.000 0.948 63 Q CA -0.556 55.219 55.803 -0.047 0.000 0.895 63 Q CB 1.418 30.161 28.738 0.009 0.000 1.249 63 Q HN 0.334 nan 8.270 nan 0.000 0.458 64 Y N 0.415 120.698 120.300 -0.029 0.000 2.377 64 Y HA 0.294 4.845 4.550 0.000 0.000 0.339 64 Y C -0.132 175.749 175.900 -0.031 0.000 1.011 64 Y CA -0.950 57.139 58.100 -0.019 0.000 1.093 64 Y CB 1.159 39.607 38.460 -0.021 0.000 1.201 64 Y HN 0.484 nan 8.280 nan 0.000 0.455 65 L N 3.178 124.477 121.223 0.128 0.000 2.416 65 L HA 0.690 5.030 4.340 0.000 0.000 0.272 65 L C -0.219 176.768 176.870 0.196 0.000 1.161 65 L CA 0.315 55.188 54.840 0.054 0.000 0.845 65 L CB -0.010 42.010 42.059 -0.066 0.000 1.119 65 L HN 0.770 nan 8.230 nan 0.000 0.464 66 A N 5.808 128.603 122.820 -0.040 0.000 2.583 66 A HA 0.803 5.124 4.320 0.000 0.000 0.289 66 A C -1.284 176.313 177.584 0.021 0.000 1.151 66 A CA -0.692 51.305 52.037 -0.066 0.000 0.695 66 A CB 1.461 20.193 19.000 -0.447 0.000 1.290 66 A HN 0.744 nan 8.150 nan 0.000 0.419 67 M N 1.967 121.676 119.600 0.182 0.000 2.224 67 M HA 0.381 4.861 4.480 0.000 0.000 0.281 67 M C -1.422 175.137 176.300 0.432 0.000 1.025 67 M CA -0.535 54.967 55.300 0.337 0.000 0.954 67 M CB 1.404 34.234 32.600 0.384 0.000 1.639 67 M HN 0.972 nan 8.290 nan 0.000 0.461 68 D N 1.603 122.279 120.400 0.459 0.000 2.414 68 D HA 0.086 4.726 4.640 0.000 0.000 0.259 68 D C 0.802 177.266 176.300 0.272 0.000 1.269 68 D CA -0.271 53.934 54.000 0.341 0.000 1.028 68 D CB 0.398 41.293 40.800 0.159 0.000 1.093 68 D HN 0.526 nan 8.370 nan 0.000 0.545 69 T N -1.832 112.852 114.554 0.218 0.000 3.077 69 T HA -0.102 4.248 4.350 0.000 0.000 0.269 69 T C 0.450 175.246 174.700 0.160 0.000 1.146 69 T CA 1.037 63.257 62.100 0.200 0.000 1.091 69 T CB -0.466 68.497 68.868 0.158 0.000 0.892 69 T HN 0.327 nan 8.240 nan 0.000 0.533 70 D N -0.355 120.093 120.400 0.080 0.000 2.379 70 D HA 0.235 4.875 4.640 0.000 0.000 0.208 70 D C 1.411 177.583 176.300 -0.213 0.000 1.065 70 D CA 0.721 54.720 54.000 -0.001 0.000 0.848 70 D CB 0.534 41.322 40.800 -0.019 0.000 0.949 70 D HN 0.506 nan 8.370 nan 0.000 0.509 71 G N 1.361 110.014 108.800 -0.245 0.000 2.130 71 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 71 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 71 G C 0.051 174.810 174.900 -0.235 0.000 0.999 71 G CA -0.304 44.460 45.100 -0.560 0.000 0.686 71 G HN 0.246 nan 8.290 nan 0.000 0.515 72 L N 0.396 121.594 121.223 -0.042 0.000 2.309 72 L HA 0.626 4.966 4.340 0.000 0.000 0.282 72 L C 0.914 177.895 176.870 0.185 0.000 1.036 72 L CA -1.036 53.826 54.840 0.036 0.000 0.806 72 L CB 1.469 43.546 42.059 0.030 0.000 1.220 72 L HN 0.020 nan 8.230 nan 0.000 0.429 73 L N 3.698 125.010 121.223 0.149 0.000 2.371 73 L HA 0.399 4.739 4.340 0.000 0.000 0.272 73 L C -0.716 176.301 176.870 0.246 0.000 1.124 73 L CA -0.303 54.638 54.840 0.167 0.000 0.816 73 L CB 0.633 42.733 42.059 0.068 0.000 1.129 73 L HN 0.502 nan 8.230 nan 0.000 0.448 74 Y N 0.287 120.635 120.300 0.079 0.000 2.677 74 Y HA 0.698 5.248 4.550 0.000 0.000 0.334 74 Y C -0.336 175.614 175.900 0.084 0.000 1.196 74 Y CA -1.531 56.607 58.100 0.064 0.000 1.059 74 Y CB 0.916 39.409 38.460 0.056 0.000 1.315 74 Y HN 0.482 nan 8.280 nan 0.000 0.455 75 G N 0.964 109.803 108.800 0.065 0.000 2.338 75 G HA2 0.453 4.413 3.960 0.000 0.000 0.298 75 G HA3 0.453 4.413 3.960 0.000 0.000 0.298 75 G C -1.075 173.884 174.900 0.099 0.000 1.140 75 G CA -0.494 44.614 45.100 0.014 0.000 0.860 75 G HN 0.710 nan 8.290 nan 0.000 0.470 76 S N 0.874 116.609 115.700 0.059 0.000 2.475 76 S HA 0.270 4.740 4.470 0.000 0.000 0.298 76 S C 1.061 175.774 174.600 0.188 0.000 1.119 76 S CA -0.727 57.568 58.200 0.157 0.000 1.085 76 S CB 1.455 64.717 63.200 0.103 0.000 1.028 76 S HN 0.548 nan 8.310 nan 0.000 0.489 77 Q N 2.092 121.984 119.800 0.154 0.000 2.172 77 Q HA 0.069 4.409 4.340 0.000 0.000 0.200 77 Q C 0.231 176.311 176.000 0.134 0.000 0.964 77 Q CA 1.023 56.909 55.803 0.139 0.000 0.855 77 Q CB -0.218 28.576 28.738 0.092 0.000 0.918 77 Q HN 0.634 nan 8.270 nan 0.000 0.444 78 T N 2.789 117.372 114.554 0.048 0.000 2.863 78 T HA 0.379 4.729 4.350 0.000 0.000 0.285 78 T C -2.627 171.905 174.700 -0.280 0.000 1.009 78 T CA -1.439 60.605 62.100 -0.094 0.000 0.989 78 T CB 2.497 71.330 68.868 -0.057 0.000 1.004 78 T HN -0.020 nan 8.240 nan 0.000 0.455 79 P HA 0.297 nan 4.420 nan 0.000 0.275 79 P C -1.092 176.054 177.300 -0.257 0.000 1.227 79 P CA -0.381 62.298 63.100 -0.701 0.000 0.781 79 P CB 0.637 31.669 31.700 -1.112 0.000 0.906 80 N N -0.338 118.296 118.700 -0.109 0.000 3.039 80 N HA 0.106 4.846 4.740 0.000 0.000 0.257 80 N C 0.725 176.232 175.510 -0.004 0.000 1.497 80 N CA -0.922 52.107 53.050 -0.034 0.000 0.861 80 N CB 0.236 38.717 38.487 -0.010 0.000 1.479 80 N HN 0.355 nan 8.380 nan 0.000 0.547 81 E N -0.808 119.377 120.200 -0.026 0.000 2.331 81 E HA -0.222 4.128 4.350 0.000 0.000 0.199 81 E C 0.204 176.738 176.600 -0.111 0.000 1.008 81 E CA 1.319 57.678 56.400 -0.068 0.000 0.843 81 E CB -0.340 29.315 29.700 -0.074 0.000 0.761 81 E HN 0.695 nan 8.360 nan 0.000 0.507 82 E N -0.258 119.905 120.200 -0.061 0.000 2.489 82 E HA 0.013 4.363 4.350 0.000 0.000 0.193 82 E C 1.055 177.556 176.600 -0.164 0.000 1.057 82 E CA 0.269 56.626 56.400 -0.072 0.000 0.866 82 E CB 0.225 29.976 29.700 0.085 0.000 0.916 82 E HN 0.378 nan 8.360 nan 0.000 0.500 83 C N 0.645 119.885 119.300 -0.099 0.000 2.799 83 C HA 0.226 4.686 4.460 0.000 0.000 0.267 83 C C 0.996 175.905 174.990 -0.135 0.000 1.257 83 C CA -0.499 58.529 59.018 0.018 0.000 1.702 83 C CB -0.641 27.257 27.740 0.262 0.000 1.934 83 C HN 0.250 nan 8.230 nan 0.000 0.594 84 L N 1.473 122.470 121.223 -0.377 0.000 2.319 84 L HA 0.366 4.707 4.340 0.000 0.000 0.280 84 L C -0.725 175.787 176.870 -0.595 0.000 1.099 84 L CA 0.417 54.989 54.840 -0.446 0.000 0.828 84 L CB 0.233 42.081 42.059 -0.352 0.000 1.150 84 L HN 0.141 nan 8.230 nan 0.000 0.442 85 F N 3.251 123.155 119.950 -0.077 0.000 2.540 85 F HA 0.462 4.989 4.527 0.000 0.000 0.317 85 F C -0.084 175.748 175.800 0.054 0.000 1.104 85 F CA -0.627 57.393 58.000 0.033 0.000 0.913 85 F CB 1.637 40.699 39.000 0.104 0.000 1.170 85 F HN 0.170 nan 8.300 nan 0.000 0.450 86 L N 2.742 124.104 121.223 0.232 0.000 2.290 86 L HA 0.324 4.664 4.340 0.000 0.000 0.284 86 L C 0.074 177.039 176.870 0.158 0.000 1.078 86 L CA -0.217 54.714 54.840 0.151 0.000 0.815 86 L CB 0.992 43.114 42.059 0.105 0.000 1.162 86 L HN 0.635 nan 8.230 nan 0.000 0.435 87 E N 4.954 125.209 120.200 0.092 0.000 2.134 87 E HA 0.358 4.708 4.350 0.000 0.000 0.278 87 E C -0.887 175.650 176.600 -0.105 0.000 0.959 87 E CA -0.727 55.623 56.400 -0.084 0.000 0.783 87 E CB 0.796 30.525 29.700 0.049 0.000 1.095 87 E HN 0.439 nan 8.360 nan 0.000 0.399 88 R N 2.928 123.340 120.500 -0.146 0.000 2.867 88 R HA 0.412 4.753 4.340 0.000 0.000 0.268 88 R C -0.767 175.502 176.300 -0.053 0.000 1.014 88 R CA -1.113 54.946 56.100 -0.067 0.000 0.946 88 R CB 1.082 31.405 30.300 0.038 0.000 1.208 88 R HN 0.516 nan 8.270 nan 0.000 0.477 89 L N 1.023 122.232 121.223 -0.025 0.000 2.439 89 L HA 0.374 4.714 4.340 0.000 0.000 0.261 89 L C -0.441 176.464 176.870 0.059 0.000 1.153 89 L CA 0.231 55.073 54.840 0.003 0.000 0.808 89 L CB 0.775 42.818 42.059 -0.026 0.000 1.126 89 L HN 0.693 nan 8.230 nan 0.000 0.460 90 E N 2.205 122.456 120.200 0.085 0.000 2.311 90 E HA 0.299 4.649 4.350 0.000 0.000 0.281 90 E C -0.632 176.042 176.600 0.123 0.000 0.905 90 E CA -0.179 56.294 56.400 0.122 0.000 0.778 90 E CB 0.930 30.732 29.700 0.170 0.000 1.240 90 E HN 0.622 nan 8.360 nan 0.000 0.410 91 E N 3.218 123.452 120.200 0.056 0.000 2.868 91 E HA -0.334 4.016 4.350 0.000 0.000 0.278 91 E C -0.255 176.234 176.600 -0.185 0.000 1.009 91 E CA 0.958 57.368 56.400 0.018 0.000 0.856 91 E CB -1.456 28.344 29.700 0.168 0.000 1.428 91 E HN 0.874 nan 8.360 nan 0.000 0.423 92 N N -2.510 116.051 118.700 -0.231 0.000 2.946 92 N HA -0.278 4.462 4.740 0.000 0.000 0.228 92 N C 0.505 175.660 175.510 -0.593 0.000 0.873 92 N CA 2.001 54.783 53.050 -0.447 0.000 1.029 92 N CB -0.807 37.293 38.487 -0.645 0.000 1.047 92 N HN 0.473 nan 8.380 nan 0.000 0.612 93 H N -3.148 115.869 119.070 -0.087 0.000 3.067 93 H HA 0.253 4.809 4.556 0.000 0.000 0.241 93 H C 0.203 175.384 175.328 -0.245 0.000 0.961 93 H CA 0.213 56.129 56.048 -0.219 0.000 1.123 93 H CB 0.125 29.654 29.762 -0.388 0.000 1.448 93 H HN 0.175 nan 8.280 nan 0.000 0.457 94 Y N 1.667 122.037 120.300 0.117 0.000 2.344 94 Y HA 0.290 4.840 4.550 0.000 0.000 0.330 94 Y C 0.442 176.380 175.900 0.063 0.000 1.330 94 Y CA -0.647 57.510 58.100 0.096 0.000 1.479 94 Y CB 0.616 39.122 38.460 0.077 0.000 1.428 94 Y HN -0.087 nan 8.280 nan 0.000 0.544 95 N N -0.662 118.218 118.700 0.300 0.000 2.269 95 N HA 0.493 5.234 4.740 0.000 0.000 0.304 95 N C -1.236 174.316 175.510 0.070 0.000 1.072 95 N CA -0.671 52.439 53.050 0.100 0.000 0.802 95 N CB 1.857 40.410 38.487 0.110 0.000 1.348 95 N HN 0.610 nan 8.380 nan 0.000 0.484 96 T N -1.659 112.802 114.554 -0.154 0.000 2.906 96 T HA 0.659 5.009 4.350 0.000 0.000 0.295 96 T C -1.454 173.029 174.700 -0.362 0.000 1.075 96 T CA -0.603 61.472 62.100 -0.041 0.000 1.005 96 T CB 0.948 69.888 68.868 0.121 0.000 1.136 96 T HN 0.293 nan 8.240 nan 0.000 0.498 97 Y N 0.346 120.762 120.300 0.193 0.000 2.346 97 Y HA 0.616 5.166 4.550 0.000 0.000 0.332 97 Y C -0.233 175.828 175.900 0.268 0.000 0.985 97 Y CA -1.143 57.047 58.100 0.149 0.000 1.112 97 Y CB 1.550 39.948 38.460 -0.103 0.000 1.170 97 Y HN 0.606 nan 8.280 nan 0.000 0.447 98 I N 2.039 122.826 120.570 0.361 0.000 2.412 98 I HA 0.279 4.449 4.170 0.000 0.000 0.296 98 I C 0.299 176.601 176.117 0.307 0.000 0.987 98 I CA -0.853 60.575 61.300 0.214 0.000 1.180 98 I CB 1.834 39.825 38.000 -0.015 0.000 1.340 98 I HN 0.546 nan 8.210 nan 0.000 0.455 99 S N 5.118 120.983 115.700 0.275 0.000 2.537 99 S HA 0.004 4.474 4.470 0.000 0.000 0.286 99 S C 1.114 175.665 174.600 -0.081 0.000 1.299 99 S CA -0.049 58.192 58.200 0.069 0.000 1.067 99 S CB 0.535 63.899 63.200 0.275 0.000 0.864 99 S HN 0.754 nan 8.310 nan 0.000 0.494 100 K N 4.058 124.319 120.400 -0.232 0.000 2.062 100 K HA -0.060 4.260 4.320 0.000 0.000 0.205 100 K C 2.083 178.537 176.600 -0.243 0.000 1.051 100 K CA 1.273 57.444 56.287 -0.193 0.000 0.941 100 K CB -0.231 32.145 32.500 -0.207 0.000 0.719 100 K HN 0.723 nan 8.250 nan 0.000 0.440 101 K N -0.306 119.882 120.400 -0.353 0.000 2.152 101 K HA -0.151 4.169 4.320 0.000 0.000 0.206 101 K C 0.622 176.802 176.600 -0.701 0.000 1.048 101 K CA 1.353 57.327 56.287 -0.521 0.000 0.933 101 K CB 0.074 32.188 32.500 -0.642 0.000 0.721 101 K HN 0.351 nan 8.250 nan 0.000 0.447 102 H N -1.352 117.595 119.070 -0.205 0.000 2.475 102 H HA 0.262 4.819 4.556 0.000 0.000 0.276 102 H C 1.080 176.194 175.328 -0.356 0.000 1.126 102 H CA 0.366 56.182 56.048 -0.387 0.000 1.023 102 H CB 0.803 30.197 29.762 -0.613 0.000 1.669 102 H HN 0.228 nan 8.280 nan 0.000 0.573 103 A N 1.786 124.502 122.820 -0.174 0.000 1.917 103 A HA -0.203 4.117 4.320 0.000 0.000 0.219 103 A C 2.178 179.674 177.584 -0.147 0.000 1.182 103 A CA 1.730 53.684 52.037 -0.138 0.000 0.633 103 A CB -0.148 18.792 19.000 -0.099 0.000 0.819 103 A HN 0.419 nan 8.150 nan 0.000 0.448 104 E N 0.273 120.382 120.200 -0.153 0.000 2.533 104 E HA -0.117 4.234 4.350 0.000 0.000 0.201 104 E C 0.849 177.363 176.600 -0.144 0.000 1.097 104 E CA 1.092 57.420 56.400 -0.121 0.000 0.887 104 E CB -0.224 29.413 29.700 -0.106 0.000 0.855 104 E HN 0.677 nan 8.360 nan 0.000 0.540 105 K N 0.022 120.282 120.400 -0.233 0.000 2.440 105 K HA 0.111 4.432 4.320 0.000 0.000 0.207 105 K C -0.424 176.107 176.600 -0.116 0.000 1.112 105 K CA -0.111 56.025 56.287 -0.251 0.000 1.036 105 K CB 0.468 32.596 32.500 -0.621 0.000 0.935 105 K HN -0.068 nan 8.250 nan 0.000 0.564 106 N N 0.605 119.204 118.700 -0.169 0.000 2.726 106 N HA -0.158 4.582 4.740 0.000 0.000 0.253 106 N C -1.820 173.561 175.510 -0.214 0.000 1.059 106 N CA 0.591 53.451 53.050 -0.316 0.000 0.701 106 N CB -1.131 37.265 38.487 -0.151 0.000 0.899 106 N HN 0.225 nan 8.380 nan 0.000 0.548 107 W N 1.591 122.681 121.300 -0.349 0.000 2.292 107 W HA 0.431 5.091 4.660 0.001 0.000 0.352 107 W C 0.282 176.724 176.519 -0.128 0.000 0.962 107 W CA -0.852 56.403 57.345 -0.150 0.000 1.496 107 W CB -0.722 28.730 29.460 -0.015 0.000 1.381 107 W HN 0.065 nan 8.180 nan 0.000 0.363 108 F N 0.960 121.035 119.950 0.208 0.000 2.368 108 F HA 0.393 4.920 4.527 0.000 0.000 0.308 108 F C 0.745 176.626 175.800 0.135 0.000 1.198 108 F CA -1.000 57.091 58.000 0.151 0.000 1.130 108 F CB 0.066 39.095 39.000 0.048 0.000 1.300 108 F HN -0.335 nan 8.300 nan 0.000 0.537 109 V N 0.829 120.953 119.914 0.351 0.000 2.432 109 V HA 0.688 4.808 4.120 0.000 0.000 0.275 109 V C 0.336 176.582 176.094 0.254 0.000 1.043 109 V CA -0.276 62.121 62.300 0.161 0.000 0.925 109 V CB 0.588 32.347 31.823 -0.106 0.000 0.985 109 V HN 0.892 nan 8.190 nan 0.000 0.466 110 G N 4.332 113.233 108.800 0.169 0.000 2.690 110 G HA2 0.751 4.711 3.960 0.000 0.000 0.293 110 G HA3 0.751 4.711 3.960 0.000 0.000 0.293 110 G C -1.675 173.255 174.900 0.049 0.000 1.399 110 G CA -0.688 44.490 45.100 0.131 0.000 0.890 110 G HN 0.562 nan 8.290 nan 0.000 0.485 111 L N 0.513 121.710 121.223 -0.044 0.000 2.381 111 L HA 0.542 4.882 4.340 0.000 0.000 0.268 111 L C 0.111 176.854 176.870 -0.212 0.000 0.997 111 L CA -0.983 53.779 54.840 -0.129 0.000 0.818 111 L CB 2.609 44.578 42.059 -0.150 0.000 1.310 111 L HN 0.396 nan 8.230 nan 0.000 0.416 112 K N 0.940 121.202 120.400 -0.230 0.000 2.109 112 K HA 0.322 4.642 4.320 0.000 0.000 0.243 112 K C 0.500 176.918 176.600 -0.303 0.000 1.006 112 K CA -0.720 55.437 56.287 -0.216 0.000 0.917 112 K CB 1.281 33.686 32.500 -0.159 0.000 1.081 112 K HN 0.431 nan 8.250 nan 0.000 0.468 113 K N 0.870 121.156 120.400 -0.190 0.000 2.362 113 K HA -0.123 4.197 4.320 0.000 0.000 0.200 113 K C 1.002 177.549 176.600 -0.088 0.000 1.046 113 K CA 1.219 57.443 56.287 -0.106 0.000 0.952 113 K CB -0.137 32.341 32.500 -0.037 0.000 0.753 113 K HN 0.483 nan 8.250 nan 0.000 0.466 114 N N -0.206 118.405 118.700 -0.149 0.000 2.322 114 N HA 0.027 4.768 4.740 0.000 0.000 0.194 114 N C 0.920 176.347 175.510 -0.138 0.000 1.126 114 N CA 0.700 53.705 53.050 -0.075 0.000 0.845 114 N CB 0.632 39.089 38.487 -0.049 0.000 0.976 114 N HN 0.196 nan 8.380 nan 0.000 0.475 115 G N -0.484 108.035 108.800 -0.468 0.000 2.176 115 G HA2 -0.295 3.666 3.960 0.000 0.000 0.253 115 G HA3 -0.295 3.666 3.960 0.000 0.000 0.253 115 G C 0.050 174.833 174.900 -0.194 0.000 0.979 115 G CA 0.438 45.294 45.100 -0.405 0.000 0.641 115 G HN 0.858 nan 8.290 nan 0.000 0.530 116 S N -0.815 114.786 115.700 -0.165 0.000 2.646 116 S HA 0.673 5.144 4.470 0.000 0.000 0.276 116 S C 0.744 175.285 174.600 -0.098 0.000 1.222 116 S CA -0.232 57.910 58.200 -0.096 0.000 1.014 116 S CB 1.885 65.043 63.200 -0.071 0.000 0.991 116 S HN 0.799 nan 8.310 nan 0.000 0.533 117 C N 1.788 121.053 119.300 -0.058 0.000 2.689 117 C HA 0.419 4.879 4.460 0.000 0.000 0.409 117 C C 0.911 175.867 174.990 -0.058 0.000 1.293 117 C CA -0.312 58.679 59.018 -0.045 0.000 2.136 117 C CB -0.453 27.277 27.740 -0.018 0.000 2.719 117 C HN 0.918 nan 8.230 nan 0.000 0.644 118 K N 0.972 121.340 120.400 -0.054 0.000 2.110 118 K HA 0.395 4.715 4.320 0.000 0.000 0.263 118 K C 0.063 176.612 176.600 -0.084 0.000 0.975 118 K CA -0.432 55.813 56.287 -0.070 0.000 0.895 118 K CB 0.670 33.128 32.500 -0.070 0.000 1.060 118 K HN 0.615 nan 8.250 nan 0.000 0.448 119 R N 1.779 122.207 120.500 -0.120 0.000 2.357 119 R HA 0.110 4.450 4.340 0.000 0.000 0.296 119 R C 1.163 177.271 176.300 -0.320 0.000 1.052 119 R CA 0.318 56.296 56.100 -0.203 0.000 0.988 119 R CB 0.835 31.020 30.300 -0.193 0.000 1.025 119 R HN 0.950 nan 8.270 nan 0.000 0.469 120 G N 4.890 113.360 108.800 -0.551 0.000 2.679 120 G HA2 -0.271 3.689 3.960 0.000 0.000 0.222 120 G HA3 -0.271 3.689 3.960 0.000 0.000 0.222 120 G C -1.084 173.284 174.900 -0.886 0.000 1.164 120 G CA 0.647 45.195 45.100 -0.920 0.000 0.769 120 G HN 0.574 nan 8.290 nan 0.000 0.610 121 P HA 0.038 nan 4.420 nan 0.000 0.230 121 P C 1.754 179.046 177.300 -0.015 0.000 1.158 121 P CA 0.546 63.537 63.100 -0.182 0.000 0.769 121 P CB 0.205 31.863 31.700 -0.071 0.000 0.807 122 R N -0.856 119.599 120.500 -0.075 0.000 2.246 122 R HA 0.109 4.449 4.340 0.000 0.000 0.199 122 R C 1.029 177.360 176.300 0.051 0.000 0.984 122 R CA 0.642 56.750 56.100 0.013 0.000 1.015 122 R CB -1.259 29.016 30.300 -0.042 0.000 0.930 122 R HN 0.283 nan 8.270 nan 0.000 0.475 123 T N 0.230 114.812 114.554 0.046 0.000 2.913 123 T HA 0.424 4.774 4.350 0.000 0.000 0.287 123 T C 0.132 174.960 174.700 0.213 0.000 1.008 123 T CA -0.539 61.579 62.100 0.030 0.000 1.067 123 T CB 1.398 70.374 68.868 0.180 0.000 0.996 123 T HN 0.413 nan 8.240 nan 0.000 0.513 124 H N -0.722 118.423 119.070 0.125 0.000 2.950 124 H HA 0.213 4.769 4.556 0.000 0.000 0.307 124 H C -1.694 173.582 175.328 -0.087 0.000 1.403 124 H CA -1.018 55.144 56.048 0.189 0.000 1.145 124 H CB -0.003 29.868 29.762 0.183 0.000 1.844 124 H HN 0.549 nan 8.280 nan 0.000 0.515 125 Y N 0.522 120.950 120.300 0.214 0.000 2.632 125 Y HA 0.296 4.846 4.550 0.000 0.000 0.329 125 Y C 1.674 177.611 175.900 0.061 0.000 1.174 125 Y CA 2.669 60.780 58.100 0.018 0.000 1.469 125 Y CB 0.452 38.995 38.460 0.138 0.000 1.242 125 Y HN 1.038 nan 8.280 nan 0.000 0.540 126 G N 1.862 110.728 108.800 0.110 0.000 2.380 126 G HA2 -0.164 3.796 3.960 0.000 0.000 0.197 126 G HA3 -0.164 3.796 3.960 0.000 0.000 0.197 126 G C -0.067 174.805 174.900 -0.046 0.000 1.001 126 G CA -0.580 44.563 45.100 0.072 0.000 0.668 126 G HN 0.513 nan 8.290 nan 0.000 0.483 127 Q N 0.466 120.159 119.800 -0.177 0.000 2.259 127 Q HA 0.563 4.903 4.340 0.000 0.000 0.246 127 Q C 0.689 176.535 176.000 -0.258 0.000 0.920 127 Q CA -0.388 55.273 55.803 -0.237 0.000 0.895 127 Q CB 1.259 29.785 28.738 -0.355 0.000 1.220 127 Q HN 0.269 nan 8.270 nan 0.000 0.439 128 K N 0.714 120.968 120.400 -0.244 0.000 2.418 128 K HA 0.005 4.325 4.320 0.000 0.000 0.195 128 K C 1.558 177.935 176.600 -0.372 0.000 1.035 128 K CA 0.690 56.794 56.287 -0.305 0.000 1.003 128 K CB 0.123 32.472 32.500 -0.252 0.000 0.793 128 K HN 0.631 nan 8.250 nan 0.000 0.494 129 A N 1.982 124.610 122.820 -0.321 0.000 2.067 129 A HA -0.090 4.230 4.320 0.000 0.000 0.219 129 A C 2.018 179.410 177.584 -0.320 0.000 1.158 129 A CA 0.952 52.797 52.037 -0.320 0.000 0.661 129 A CB -0.608 18.252 19.000 -0.234 0.000 0.801 129 A HN 0.459 nan 8.150 nan 0.000 0.452 130 I N -3.346 117.047 120.570 -0.295 0.000 3.883 130 I HA 0.315 4.485 4.170 0.000 0.000 0.326 130 I C -0.262 175.805 176.117 -0.083 0.000 1.283 130 I CA -0.199 61.021 61.300 -0.133 0.000 1.161 130 I CB -0.035 37.738 38.000 -0.377 0.000 1.012 130 I HN -0.038 nan 8.210 nan 0.000 0.421 131 L N 2.203 123.203 121.223 -0.372 0.000 2.281 131 L HA 0.453 4.793 4.340 0.000 0.000 0.285 131 L C -0.986 175.611 176.870 -0.455 0.000 1.074 131 L CA -0.142 54.468 54.840 -0.384 0.000 0.817 131 L CB 0.552 42.140 42.059 -0.786 0.000 1.168 131 L HN 0.022 nan 8.230 nan 0.000 0.434 132 F N 3.618 123.582 119.950 0.022 0.000 2.561 132 F HA 0.597 5.124 4.527 0.000 0.000 0.321 132 F C -0.356 175.616 175.800 0.286 0.000 1.065 132 F CA -0.796 57.285 58.000 0.135 0.000 0.934 132 F CB 2.071 41.195 39.000 0.206 0.000 1.215 132 F HN 0.174 nan 8.300 nan 0.000 0.471 133 L N 5.410 126.918 121.223 0.475 0.000 2.406 133 L HA 0.574 4.914 4.340 0.000 0.000 0.270 133 L C -2.597 174.479 176.870 0.343 0.000 0.982 133 L CA -2.015 53.060 54.840 0.392 0.000 0.843 133 L CB 1.711 44.001 42.059 0.384 0.000 1.225 133 L HN 0.207 nan 8.230 nan 0.000 0.412 134 P HA 0.186 nan 4.420 nan 0.000 0.271 134 P C -1.128 176.274 177.300 0.171 0.000 1.233 134 P CA 0.065 63.300 63.100 0.225 0.000 0.764 134 P CB 0.776 32.585 31.700 0.182 0.000 0.825 135 L N 5.875 127.205 121.223 0.179 0.000 2.330 135 L HA 0.534 4.875 4.340 0.000 0.000 0.271 135 L C -2.307 174.615 176.870 0.087 0.000 1.013 135 L CA -2.958 51.957 54.840 0.125 0.000 0.816 135 L CB 1.863 44.012 42.059 0.150 0.000 1.287 135 L HN 0.112 nan 8.230 nan 0.000 0.435 136 P HA 0.075 nan 4.420 nan 0.000 0.271 136 P C -0.448 176.860 177.300 0.014 0.000 1.216 136 P CA -0.331 62.785 63.100 0.027 0.000 0.776 136 P CB 0.854 32.562 31.700 0.013 0.000 0.881 137 V N 0.000 119.916 119.914 0.003 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 137 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556