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_C 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 0.000 175.823 175.800 0.038 0.000 0.967 1 F CA 0.000 58.023 58.000 0.038 0.000 1.383 1 F CB 0.000 39.018 39.000 0.029 0.000 1.145 2 N N 3.324 122.019 118.700 -0.008 0.000 2.442 2 N HA 0.408 5.147 4.740 -0.001 0.000 0.265 2 N C -0.458 174.964 175.510 -0.147 0.000 1.138 2 N CA 0.240 53.262 53.050 -0.045 0.000 0.956 2 N CB 1.429 39.920 38.487 0.007 0.000 1.067 2 N HN 0.310 nan 8.380 nan 0.000 0.474 3 L N 3.567 124.679 121.223 -0.184 0.000 2.334 3 L HA 0.580 4.920 4.340 -0.001 0.000 0.272 3 L C -1.818 174.985 176.870 -0.113 0.000 1.020 3 L CA -1.749 52.970 54.840 -0.202 0.000 0.812 3 L CB 1.557 43.455 42.059 -0.267 0.000 1.264 3 L HN 0.272 nan 8.230 nan 0.000 0.439 4 P HA 0.376 nan 4.420 nan 0.000 0.280 4 P C -2.668 174.577 177.300 -0.091 0.000 1.272 4 P CA -1.865 61.184 63.100 -0.085 0.000 0.819 4 P CB -0.094 31.554 31.700 -0.086 0.000 1.122 5 P HA 0.143 nan 4.420 nan 0.000 0.264 5 P C 0.616 177.835 177.300 -0.135 0.000 1.229 5 P CA 0.398 63.448 63.100 -0.082 0.000 0.780 5 P CB -0.268 31.397 31.700 -0.058 0.000 0.808 6 G N 3.010 111.708 108.800 -0.169 0.000 2.460 6 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.230 6 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.230 6 G C 0.240 174.948 174.900 -0.319 0.000 1.248 6 G CA -0.113 44.792 45.100 -0.325 0.000 0.863 6 G HN 0.562 nan 8.290 nan 0.000 0.549 7 N N 0.641 119.024 118.700 -0.528 0.000 2.658 7 N HA 0.038 4.777 4.740 -0.001 0.000 0.238 7 N C -0.826 174.554 175.510 -0.217 0.000 1.495 7 N CA -0.354 52.532 53.050 -0.273 0.000 0.883 7 N CB 0.622 39.021 38.487 -0.147 0.000 1.463 7 N HN 0.504 nan 8.380 nan 0.000 0.531 8 Y N 0.228 120.551 120.300 0.039 0.000 2.524 8 Y HA 0.234 4.784 4.550 -0.001 0.000 0.266 8 Y C 1.598 177.517 175.900 0.031 0.000 1.180 8 Y CA -0.266 57.858 58.100 0.041 0.000 1.244 8 Y CB 0.441 38.931 38.460 0.049 0.000 1.125 8 Y HN -0.036 nan 8.280 nan 0.000 0.524 9 K N 1.074 121.548 120.400 0.124 0.000 1.974 9 K HA -0.005 4.314 4.320 -0.001 0.000 0.211 9 K C 0.435 177.073 176.600 0.063 0.000 1.039 9 K CA 1.164 57.500 56.287 0.081 0.000 0.947 9 K CB -0.161 32.365 32.500 0.044 0.000 0.735 9 K HN 0.066 nan 8.250 nan 0.000 0.441 10 K N 0.990 121.416 120.400 0.044 0.000 2.211 10 K HA 0.347 4.666 4.320 -0.001 0.000 0.237 10 K C -2.562 174.056 176.600 0.030 0.000 1.002 10 K CA -2.471 53.834 56.287 0.029 0.000 0.885 10 K CB 0.718 33.227 32.500 0.015 0.000 1.136 10 K HN -0.002 nan 8.250 nan 0.000 0.448 11 P HA 0.064 nan 4.420 nan 0.000 0.272 11 P C -1.006 176.300 177.300 0.010 0.000 1.223 11 P CA -0.028 63.077 63.100 0.007 0.000 0.784 11 P CB 0.783 32.474 31.700 -0.014 0.000 0.923 12 K N 1.370 121.779 120.400 0.016 0.000 2.349 12 K HA 0.622 4.942 4.320 -0.001 0.000 0.243 12 K C -0.394 176.225 176.600 0.032 0.000 1.058 12 K CA -1.027 55.278 56.287 0.030 0.000 0.871 12 K CB 1.123 33.655 32.500 0.052 0.000 1.337 12 K HN 0.428 nan 8.250 nan 0.000 0.469 13 L N 1.847 123.115 121.223 0.074 0.000 2.349 13 L HA 0.445 4.785 4.340 -0.001 0.000 0.278 13 L C -0.513 176.510 176.870 0.255 0.000 0.996 13 L CA -0.701 54.213 54.840 0.123 0.000 0.825 13 L CB 1.296 43.401 42.059 0.077 0.000 1.243 13 L HN 0.254 nan 8.230 nan 0.000 0.412 14 L N 4.351 125.733 121.223 0.266 0.000 2.302 14 L HA 0.252 4.591 4.340 -0.001 0.000 0.285 14 L C -0.740 176.443 176.870 0.523 0.000 1.090 14 L CA -0.321 54.712 54.840 0.321 0.000 0.866 14 L CB 0.140 42.247 42.059 0.081 0.000 1.244 14 L HN 0.449 nan 8.230 nan 0.000 0.435 15 Y N 3.893 124.412 120.300 0.364 0.000 2.327 15 Y HA 0.275 4.824 4.550 -0.001 0.000 0.336 15 Y C 0.081 175.992 175.900 0.018 0.000 1.035 15 Y CA -0.674 57.505 58.100 0.131 0.000 1.165 15 Y CB 1.096 39.590 38.460 0.056 0.000 1.181 15 Y HN 0.558 nan 8.280 nan 0.000 0.494 16 C N 4.258 123.070 119.300 -0.813 0.000 2.398 16 C HA 0.339 4.798 4.460 -0.001 0.000 0.364 16 C C 1.602 175.911 174.990 -1.135 0.000 1.219 16 C CA -0.057 58.352 59.018 -1.014 0.000 2.312 16 C CB 0.649 27.952 27.740 -0.728 0.000 2.428 16 C HN 1.079 nan 8.230 nan 0.000 0.564 17 S N 2.703 117.922 115.700 -0.803 0.000 2.402 17 S HA -0.082 4.387 4.470 -0.001 0.000 0.229 17 S C 0.953 175.326 174.600 -0.379 0.000 1.021 17 S CA 0.766 58.645 58.200 -0.535 0.000 0.974 17 S CB -0.374 62.540 63.200 -0.476 0.000 0.800 17 S HN 0.815 nan 8.310 nan 0.000 0.484 21 H N -0.699 118.162 119.070 -0.349 0.000 2.731 21 H HA 0.745 5.301 4.556 -0.001 0.000 0.368 21 H C -1.221 173.946 175.328 -0.268 0.000 1.168 21 H CA -0.908 55.005 56.048 -0.225 0.000 1.181 21 H CB 1.543 31.243 29.762 -0.103 0.000 1.743 21 H HN 0.030 nan 8.280 nan 0.000 0.547 22 F N 1.177 121.283 119.950 0.260 0.000 2.426 22 F HA 0.225 4.751 4.527 -0.002 0.000 0.348 22 F C -0.176 175.726 175.800 0.171 0.000 1.124 22 F CA -0.915 57.221 58.000 0.227 0.000 1.008 22 F CB 0.932 40.042 39.000 0.183 0.000 1.139 22 F HN 0.260 nan 8.300 nan 0.000 0.452 23 L N 4.959 126.384 121.223 0.337 0.000 2.540 23 L HA 0.146 4.485 4.340 -0.001 0.000 0.276 23 L C 0.080 177.040 176.870 0.150 0.000 1.212 23 L CA 0.632 55.582 54.840 0.183 0.000 0.893 23 L CB 0.016 42.116 42.059 0.068 0.000 1.138 23 L HN 0.683 nan 8.230 nan 0.000 0.491 24 R N 5.695 126.261 120.500 0.111 0.000 2.513 24 R HA 0.549 4.889 4.340 -0.001 0.000 0.301 24 R C -1.401 174.931 176.300 0.053 0.000 0.968 24 R CA -0.619 55.539 56.100 0.097 0.000 0.872 24 R CB 0.932 31.300 30.300 0.114 0.000 1.177 24 R HN 0.715 nan 8.270 nan 0.000 0.444 25 I N 6.694 127.296 120.570 0.053 0.000 2.330 25 I HA 0.221 4.390 4.170 -0.001 0.000 0.286 25 I C 0.051 176.191 176.117 0.038 0.000 1.025 25 I CA -0.623 60.696 61.300 0.031 0.000 1.197 25 I CB 1.283 39.290 38.000 0.013 0.000 1.358 25 I HN 0.473 nan 8.210 nan 0.000 0.467 26 L N 7.705 128.912 121.223 -0.026 0.000 2.466 26 L HA 0.209 4.548 4.340 -0.001 0.000 0.257 26 L C -1.284 175.560 176.870 -0.043 0.000 1.189 26 L CA -1.303 53.456 54.840 -0.135 0.000 0.813 26 L CB 0.359 42.323 42.059 -0.157 0.000 1.118 26 L HN 0.304 nan 8.230 nan 0.000 0.471 27 P HA -0.182 nan 4.420 nan 0.000 0.215 27 P C 0.871 178.183 177.300 0.020 0.000 1.157 27 P CA 1.254 64.370 63.100 0.026 0.000 0.868 27 P CB -0.007 31.717 31.700 0.040 0.000 0.788 28 D N -1.180 119.219 120.400 -0.001 0.000 2.351 28 D HA -0.072 4.568 4.640 -0.001 0.000 0.216 28 D C 1.185 177.507 176.300 0.037 0.000 0.968 28 D CA 1.371 55.380 54.000 0.015 0.000 0.899 28 D CB -0.769 40.032 40.800 0.002 0.000 0.907 28 D HN 0.286 nan 8.370 nan 0.000 0.514 29 G N -0.316 108.508 108.800 0.040 0.000 2.173 29 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.174 29 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.174 29 G C -0.057 174.893 174.900 0.082 0.000 1.025 29 G CA 0.056 45.201 45.100 0.076 0.000 0.706 29 G HN 0.397 nan 8.290 nan 0.000 0.499 30 T N 0.816 115.395 114.554 0.042 0.000 2.758 30 T HA 0.562 4.912 4.350 -0.001 0.000 0.285 30 T C 0.404 175.123 174.700 0.032 0.000 0.981 30 T CA -0.372 61.752 62.100 0.040 0.000 0.965 30 T CB 2.272 71.148 68.868 0.013 0.000 0.927 30 T HN 0.365 nan 8.240 nan 0.000 0.448 31 V N 5.898 125.840 119.914 0.047 0.000 2.481 31 V HA 0.599 4.719 4.120 -0.001 0.000 0.286 31 V C 0.022 176.131 176.094 0.025 0.000 1.042 31 V CA -0.315 62.004 62.300 0.032 0.000 0.928 31 V CB 1.320 33.164 31.823 0.035 0.000 0.986 31 V HN 1.091 nan 8.190 nan 0.000 0.462 32 D N 2.800 123.215 120.400 0.025 0.000 3.024 32 D HA 0.310 4.949 4.640 -0.001 0.000 0.354 32 D C -0.481 175.851 176.300 0.054 0.000 1.431 32 D CA -0.255 53.758 54.000 0.023 0.000 0.842 32 D CB 1.529 42.341 40.800 0.019 0.000 1.437 32 D HN 0.731 nan 8.370 nan 0.000 0.507 33 G N -1.364 107.471 108.800 0.059 0.000 2.519 33 G HA2 0.557 4.516 3.960 -0.001 0.000 0.307 33 G HA3 0.557 4.516 3.960 -0.001 0.000 0.307 33 G C -1.397 173.647 174.900 0.240 0.000 1.266 33 G CA -0.462 44.724 45.100 0.145 0.000 0.970 33 G HN 0.526 nan 8.290 nan 0.000 0.481 34 T N -0.394 114.342 114.554 0.303 0.000 2.928 34 T HA 0.352 4.701 4.350 -0.001 0.000 0.296 34 T C 0.950 175.799 174.700 0.248 0.000 1.000 34 T CA -0.646 61.611 62.100 0.261 0.000 0.989 34 T CB 1.234 70.228 68.868 0.211 0.000 1.005 34 T HN 0.452 nan 8.240 nan 0.000 0.442 35 R N 2.058 122.605 120.500 0.078 0.000 2.280 35 R HA 0.066 4.405 4.340 -0.001 0.000 0.207 35 R C -0.004 176.396 176.300 0.166 0.000 1.043 35 R CA 0.206 56.293 56.100 -0.021 0.000 1.006 35 R CB 0.028 30.226 30.300 -0.170 0.000 0.885 35 R HN 0.520 nan 8.270 nan 0.000 0.467 36 D N 0.980 121.492 120.400 0.186 0.000 2.352 36 D HA 0.001 4.641 4.640 -0.001 0.000 0.245 36 D C 0.921 177.320 176.300 0.164 0.000 1.224 36 D CA -0.137 53.955 54.000 0.153 0.000 0.879 36 D CB 0.896 41.751 40.800 0.092 0.000 1.057 36 D HN -0.095 nan 8.370 nan 0.000 0.491 37 R N 2.061 122.647 120.500 0.143 0.000 2.285 37 R HA -0.079 4.260 4.340 -0.001 0.000 0.213 37 R C 1.166 177.376 176.300 -0.152 0.000 1.068 37 R CA 1.378 57.419 56.100 -0.099 0.000 1.004 37 R CB 0.037 30.330 30.300 -0.011 0.000 0.873 37 R HN 0.364 nan 8.270 nan 0.000 0.467 38 S N -0.895 114.774 115.700 -0.052 0.000 2.634 38 S HA 0.042 4.512 4.470 -0.001 0.000 0.221 38 S C 0.226 174.805 174.600 -0.036 0.000 0.952 38 S CA -0.568 57.602 58.200 -0.050 0.000 0.930 38 S CB -0.059 63.129 63.200 -0.021 0.000 0.780 38 S HN 0.246 nan 8.310 nan 0.000 0.498 39 D N 1.445 121.830 120.400 -0.026 0.000 2.399 39 D HA 0.050 4.689 4.640 -0.001 0.000 0.241 39 D C 0.322 176.615 176.300 -0.012 0.000 1.133 39 D CA 0.126 54.140 54.000 0.023 0.000 0.890 39 D CB 0.779 41.620 40.800 0.068 0.000 1.201 39 D HN 0.132 nan 8.370 nan 0.000 0.432 40 Q N 1.648 121.458 119.800 0.017 0.000 2.246 40 Q HA 0.014 4.354 4.340 -0.001 0.000 0.202 40 Q C -0.203 175.587 176.000 -0.350 0.000 0.883 40 Q CA 0.273 55.987 55.803 -0.149 0.000 0.952 40 Q CB 0.096 28.715 28.738 -0.198 0.000 1.078 40 Q HN 0.452 nan 8.270 nan 0.000 0.493 41 H N -0.608 118.447 119.070 -0.024 0.000 2.549 41 H HA 0.234 4.789 4.556 -0.001 0.000 0.253 41 H C 1.060 176.379 175.328 -0.015 0.000 1.170 41 H CA -0.027 56.011 56.048 -0.017 0.000 0.943 41 H CB 0.170 29.931 29.762 -0.002 0.000 1.849 41 H HN 0.143 nan 8.280 nan 0.000 0.603 42 I N -2.769 117.817 120.570 0.027 0.000 4.154 42 I HA 0.267 4.436 4.170 -0.001 0.000 0.334 42 I C -0.303 175.795 176.117 -0.031 0.000 1.371 42 I CA -0.373 60.934 61.300 0.012 0.000 1.110 42 I CB 0.461 38.442 38.000 -0.033 0.000 1.085 42 I HN -0.135 nan 8.210 nan 0.000 0.398 43 Q N 3.144 122.911 119.800 -0.056 0.000 2.452 43 Q HA 0.506 4.845 4.340 -0.001 0.000 0.230 43 Q C -0.737 175.237 176.000 -0.045 0.000 1.180 43 Q CA 0.452 56.220 55.803 -0.059 0.000 0.914 43 Q CB 0.715 29.407 28.738 -0.075 0.000 1.408 43 Q HN 0.486 nan 8.270 nan 0.000 0.520 44 L N 1.465 122.668 121.223 -0.033 0.000 2.379 44 L HA 0.506 4.846 4.340 -0.001 0.000 0.269 44 L C 0.049 176.898 176.870 -0.035 0.000 1.084 44 L CA -1.017 53.796 54.840 -0.045 0.000 0.802 44 L CB 1.173 43.197 42.059 -0.059 0.000 1.175 44 L HN 0.387 nan 8.230 nan 0.000 0.448 45 Q N 2.035 121.807 119.800 -0.046 0.000 2.325 45 Q HA 0.562 4.902 4.340 -0.001 0.000 0.270 45 Q C -1.668 174.335 176.000 0.004 0.000 1.020 45 Q CA -0.387 55.406 55.803 -0.018 0.000 0.785 45 Q CB 1.752 30.466 28.738 -0.040 0.000 1.259 45 Q HN 0.407 nan 8.270 nan 0.000 0.452 46 L N 2.471 123.739 121.223 0.075 0.000 2.322 46 L HA 0.724 5.063 4.340 -0.001 0.000 0.279 46 L C -0.584 176.365 176.870 0.130 0.000 1.036 46 L CA -0.078 54.843 54.840 0.134 0.000 0.807 46 L CB 2.052 44.262 42.059 0.251 0.000 1.226 46 L HN 0.812 nan 8.230 nan 0.000 0.433 47 S N 1.206 116.947 115.700 0.068 0.000 2.614 47 S HA 0.850 5.320 4.470 -0.001 0.000 0.288 47 S C -0.553 173.946 174.600 -0.169 0.000 1.137 47 S CA -0.833 57.344 58.200 -0.039 0.000 0.992 47 S CB 1.638 64.880 63.200 0.070 0.000 1.026 47 S HN 0.750 nan 8.310 nan 0.000 0.486 48 A N 1.867 124.368 122.820 -0.531 0.000 2.354 48 A HA 0.511 4.830 4.320 -0.001 0.000 0.281 48 A C 1.001 178.481 177.584 -0.173 0.000 1.174 48 A CA -0.364 51.377 52.037 -0.494 0.000 0.828 48 A CB 0.213 18.726 19.000 -0.813 0.000 1.099 48 A HN 0.953 nan 8.150 nan 0.000 0.516 49 E N 1.749 121.880 120.200 -0.114 0.000 2.170 49 E HA 0.094 4.443 4.350 -0.001 0.000 0.191 49 E C 0.083 176.661 176.600 -0.036 0.000 0.981 49 E CA 1.372 57.743 56.400 -0.049 0.000 0.830 49 E CB 0.211 29.818 29.700 -0.154 0.000 0.775 49 E HN 0.605 nan 8.360 nan 0.000 0.470 50 S N -1.650 114.026 115.700 -0.040 0.000 2.611 50 S HA 0.304 4.774 4.470 -0.001 0.000 0.268 50 S C -1.375 173.255 174.600 0.049 0.000 1.156 50 S CA -0.656 57.550 58.200 0.010 0.000 0.817 50 S CB 1.556 64.766 63.200 0.018 0.000 1.122 50 S HN -0.085 nan 8.310 nan 0.000 0.466 51 V N 2.567 122.548 119.914 0.110 0.000 2.441 51 V HA 0.386 4.506 4.120 -0.001 0.000 0.279 51 V C 1.515 177.744 176.094 0.224 0.000 0.990 51 V CA 1.636 64.046 62.300 0.184 0.000 1.116 51 V CB -0.794 31.186 31.823 0.261 0.000 0.977 51 V HN 1.447 nan 8.190 nan 0.000 0.470 52 G N 4.094 112.969 108.800 0.124 0.000 2.284 52 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 52 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 52 G C 0.038 174.987 174.900 0.083 0.000 1.009 52 G CA -0.068 45.073 45.100 0.068 0.000 0.625 52 G HN 0.615 nan 8.290 nan 0.000 0.501 53 E N 0.616 120.851 120.200 0.060 0.000 2.197 53 E HA 0.550 4.900 4.350 -0.001 0.000 0.281 53 E C 0.106 176.684 176.600 -0.037 0.000 0.995 53 E CA -0.163 56.239 56.400 0.003 0.000 0.808 53 E CB 2.528 32.192 29.700 -0.060 0.000 1.093 53 E HN 0.877 nan 8.360 nan 0.000 0.394 54 V N 0.535 120.453 119.914 0.006 0.000 3.102 54 V HA 0.561 4.680 4.120 -0.001 0.000 0.312 54 V C -1.456 174.643 176.094 0.009 0.000 1.135 54 V CA -0.830 61.478 62.300 0.014 0.000 1.022 54 V CB 1.325 33.266 31.823 0.196 0.000 1.056 54 V HN 0.515 nan 8.190 nan 0.000 0.436 55 Y N 1.485 121.860 120.300 0.125 0.000 2.487 55 Y HA 0.789 5.338 4.550 -0.001 0.000 0.337 55 Y C 0.089 176.043 175.900 0.089 0.000 1.076 55 Y CA -1.265 56.937 58.100 0.169 0.000 1.115 55 Y CB 2.086 40.650 38.460 0.173 0.000 1.235 55 Y HN 0.610 nan 8.280 nan 0.000 0.468 56 I N 3.582 124.310 120.570 0.264 0.000 2.476 56 I HA 0.342 4.511 4.170 -0.001 0.000 0.281 56 I C -0.943 175.139 176.117 -0.059 0.000 1.040 56 I CA -0.703 60.608 61.300 0.019 0.000 1.094 56 I CB 1.181 39.089 38.000 -0.153 0.000 1.219 56 I HN 0.424 nan 8.210 nan 0.000 0.450 57 K N 3.833 124.142 120.400 -0.152 0.000 2.156 57 K HA 0.590 4.909 4.320 -0.001 0.000 0.250 57 K C 0.106 176.605 176.600 -0.170 0.000 0.955 57 K CA -0.669 55.454 56.287 -0.275 0.000 0.855 57 K CB 2.248 34.470 32.500 -0.462 0.000 1.101 57 K HN 0.643 nan 8.250 nan 0.000 0.434 58 S N -0.132 115.478 115.700 -0.149 0.000 2.671 58 S HA 0.223 4.693 4.470 -0.001 0.000 0.272 58 S C 0.604 175.156 174.600 -0.080 0.000 1.174 58 S CA -0.726 57.426 58.200 -0.079 0.000 1.004 58 S CB 0.491 63.675 63.200 -0.028 0.000 1.077 58 S HN 0.667 nan 8.310 nan 0.000 0.553 62 G N 1.463 110.226 108.800 -0.063 0.000 3.136 62 G HA2 0.128 4.088 3.960 -0.001 0.000 0.221 62 G HA3 0.128 4.088 3.960 -0.001 0.000 0.221 62 G C -0.470 174.357 174.900 -0.122 0.000 0.961 62 G CA -0.288 44.745 45.100 -0.113 0.000 0.983 62 G HN 0.755 nan 8.290 nan 0.000 0.648 63 Q N 0.147 119.899 119.800 -0.081 0.000 2.259 63 Q HA 0.566 4.905 4.340 -0.001 0.000 0.249 63 Q C -0.933 175.017 176.000 -0.084 0.000 0.914 63 Q CA -0.443 55.359 55.803 -0.001 0.000 0.904 63 Q CB 1.286 30.042 28.738 0.030 0.000 1.213 63 Q HN 0.351 nan 8.270 nan 0.000 0.428 64 Y N 1.174 121.451 120.300 -0.039 0.000 2.341 64 Y HA 0.216 4.765 4.550 -0.001 0.000 0.340 64 Y C -0.042 175.833 175.900 -0.041 0.000 0.997 64 Y CA -0.917 57.167 58.100 -0.026 0.000 1.149 64 Y CB 0.684 39.127 38.460 -0.028 0.000 1.171 64 Y HN 0.520 nan 8.280 nan 0.000 0.494 65 L N 3.823 125.112 121.223 0.110 0.000 2.499 65 L HA 0.494 4.833 4.340 -0.001 0.000 0.273 65 L C -0.100 176.852 176.870 0.137 0.000 1.195 65 L CA 0.437 55.303 54.840 0.043 0.000 0.882 65 L CB -0.262 41.777 42.059 -0.033 0.000 1.133 65 L HN 0.735 nan 8.230 nan 0.000 0.483 66 A N 6.303 129.063 122.820 -0.100 0.000 2.532 66 A HA 0.806 5.126 4.320 -0.001 0.000 0.290 66 A C -1.101 176.493 177.584 0.016 0.000 1.143 66 A CA -0.723 51.229 52.037 -0.143 0.000 0.728 66 A CB 1.520 20.156 19.000 -0.606 0.000 1.317 66 A HN 0.773 nan 8.150 nan 0.000 0.414 67 M N 2.241 121.966 119.600 0.209 0.000 2.165 67 M HA 0.372 4.851 4.480 -0.001 0.000 0.283 67 M C -1.461 175.108 176.300 0.449 0.000 0.978 67 M CA -0.593 54.929 55.300 0.370 0.000 0.948 67 M CB 1.317 34.154 32.600 0.395 0.000 1.599 67 M HN 0.956 nan 8.290 nan 0.000 0.450 68 D N 2.311 122.988 120.400 0.462 0.000 2.398 68 D HA 0.138 4.777 4.640 -0.001 0.000 0.247 68 D C 1.075 177.562 176.300 0.312 0.000 1.227 68 D CA 0.004 54.205 54.000 0.336 0.000 0.980 68 D CB 0.426 41.299 40.800 0.122 0.000 1.106 68 D HN 0.675 nan 8.370 nan 0.000 0.493 69 T N -3.939 110.776 114.554 0.269 0.000 3.139 69 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 69 T C 0.554 175.376 174.700 0.202 0.000 1.164 69 T CA 0.646 62.910 62.100 0.274 0.000 1.075 69 T CB -0.263 68.737 68.868 0.219 0.000 0.904 69 T HN 0.363 nan 8.240 nan 0.000 0.540 70 D N 0.458 120.908 120.400 0.083 0.000 2.407 70 D HA 0.245 4.884 4.640 -0.001 0.000 0.208 70 D C 1.603 177.717 176.300 -0.310 0.000 1.083 70 D CA 0.774 54.745 54.000 -0.049 0.000 0.844 70 D CB 0.599 41.373 40.800 -0.044 0.000 0.967 70 D HN 0.590 nan 8.370 nan 0.000 0.506 71 G N 1.121 109.755 108.800 -0.277 0.000 2.163 71 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.213 71 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.213 71 G C 0.190 174.991 174.900 -0.164 0.000 0.991 71 G CA -0.243 44.575 45.100 -0.470 0.000 0.653 71 G HN 0.237 nan 8.290 nan 0.000 0.518 72 L N 0.631 121.835 121.223 -0.031 0.000 2.343 72 L HA 0.676 5.015 4.340 -0.001 0.000 0.275 72 L C 0.813 177.792 176.870 0.182 0.000 1.056 72 L CA -1.026 53.838 54.840 0.040 0.000 0.804 72 L CB 1.365 43.435 42.059 0.017 0.000 1.203 72 L HN 0.014 nan 8.230 nan 0.000 0.440 73 L N 2.791 124.114 121.223 0.166 0.000 2.334 73 L HA 0.461 4.801 4.340 -0.001 0.000 0.277 73 L C -0.760 176.274 176.870 0.273 0.000 1.075 73 L CA -0.521 54.441 54.840 0.205 0.000 0.804 73 L CB 0.921 43.038 42.059 0.096 0.000 1.174 73 L HN 0.478 nan 8.230 nan 0.000 0.438 74 Y N 0.249 120.600 120.300 0.085 0.000 2.638 74 Y HA 0.777 5.326 4.550 -0.001 0.000 0.335 74 Y C -0.255 175.696 175.900 0.086 0.000 1.155 74 Y CA -1.599 56.541 58.100 0.067 0.000 1.046 74 Y CB 1.108 39.603 38.460 0.060 0.000 1.303 74 Y HN 0.472 nan 8.280 nan 0.000 0.460 75 G N 0.945 109.793 108.800 0.080 0.000 2.325 75 G HA2 0.459 4.418 3.960 -0.001 0.000 0.298 75 G HA3 0.459 4.418 3.960 -0.001 0.000 0.298 75 G C -1.091 173.850 174.900 0.068 0.000 1.134 75 G CA -0.467 44.639 45.100 0.010 0.000 0.876 75 G HN 0.718 nan 8.290 nan 0.000 0.452 76 S N 0.635 116.341 115.700 0.010 0.000 2.537 76 S HA 0.330 4.799 4.470 -0.001 0.000 0.301 76 S C 1.042 175.733 174.600 0.152 0.000 1.092 76 S CA -0.659 57.602 58.200 0.101 0.000 1.048 76 S CB 1.674 64.889 63.200 0.025 0.000 1.053 76 S HN 0.679 nan 8.310 nan 0.000 0.501 77 Q N 2.119 121.997 119.800 0.131 0.000 2.408 77 Q HA 0.097 4.436 4.340 -0.001 0.000 0.205 77 Q C 0.210 176.274 176.000 0.106 0.000 0.919 77 Q CA 0.278 56.160 55.803 0.131 0.000 0.932 77 Q CB -0.458 28.332 28.738 0.087 0.000 1.058 77 Q HN 0.665 nan 8.270 nan 0.000 0.517 78 T N -0.193 114.367 114.554 0.010 0.000 2.881 78 T HA 0.576 4.926 4.350 -0.001 0.000 0.290 78 T C -2.967 171.518 174.700 -0.359 0.000 1.000 78 T CA -1.960 60.051 62.100 -0.149 0.000 0.978 78 T CB 2.529 71.350 68.868 -0.077 0.000 0.997 78 T HN -0.062 nan 8.240 nan 0.000 0.443 79 P HA 0.322 nan 4.420 nan 0.000 0.276 79 P C -0.998 176.138 177.300 -0.272 0.000 1.230 79 P CA -0.204 62.431 63.100 -0.774 0.000 0.776 79 P CB 0.884 31.838 31.700 -1.243 0.000 0.888 80 N N 0.399 119.035 118.700 -0.108 0.000 3.587 80 N HA 0.134 4.873 4.740 -0.001 0.000 0.339 80 N C 0.711 176.211 175.510 -0.016 0.000 1.636 80 N CA -0.781 52.244 53.050 -0.042 0.000 0.788 80 N CB 0.207 38.676 38.487 -0.031 0.000 2.205 80 N HN 0.141 nan 8.380 nan 0.000 0.600 81 E N -0.104 120.074 120.200 -0.037 0.000 2.118 81 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 81 E C 0.285 176.815 176.600 -0.117 0.000 0.992 81 E CA 1.468 57.821 56.400 -0.077 0.000 0.804 81 E CB -0.267 29.386 29.700 -0.079 0.000 0.741 81 E HN 0.595 nan 8.360 nan 0.000 0.458 82 E N -0.165 119.994 120.200 -0.069 0.000 2.494 82 E HA 0.001 4.350 4.350 -0.001 0.000 0.193 82 E C 0.979 177.496 176.600 -0.140 0.000 1.074 82 E CA -0.033 56.319 56.400 -0.080 0.000 0.867 82 E CB 0.145 29.889 29.700 0.072 0.000 0.924 82 E HN 0.234 nan 8.360 nan 0.000 0.502 83 C N 0.628 119.875 119.300 -0.088 0.000 2.906 83 C HA 0.253 4.713 4.460 -0.001 0.000 0.274 83 C C 0.803 175.766 174.990 -0.045 0.000 1.257 83 C CA -0.425 58.631 59.018 0.064 0.000 1.695 83 C CB -0.489 27.412 27.740 0.269 0.000 1.958 83 C HN 0.309 nan 8.230 nan 0.000 0.619 84 L N 1.099 122.108 121.223 -0.357 0.000 2.275 84 L HA 0.512 4.851 4.340 -0.001 0.000 0.288 84 L C -0.731 175.792 176.870 -0.579 0.000 1.046 84 L CA 0.024 54.609 54.840 -0.425 0.000 0.805 84 L CB 0.755 42.594 42.059 -0.366 0.000 1.193 84 L HN 0.118 nan 8.230 nan 0.000 0.426 85 F N 2.800 122.729 119.950 -0.036 0.000 2.561 85 F HA 0.521 5.048 4.527 -0.001 0.000 0.321 85 F C -0.115 175.724 175.800 0.065 0.000 1.065 85 F CA -0.726 57.312 58.000 0.063 0.000 0.934 85 F CB 1.706 40.809 39.000 0.171 0.000 1.215 85 F HN 0.146 nan 8.300 nan 0.000 0.471 86 L N 1.895 123.261 121.223 0.239 0.000 2.257 86 L HA 0.363 4.703 4.340 -0.001 0.000 0.290 86 L C -0.173 176.748 176.870 0.084 0.000 1.044 86 L CA -0.406 54.512 54.840 0.131 0.000 0.810 86 L CB 1.226 43.336 42.059 0.085 0.000 1.193 86 L HN 0.630 nan 8.230 nan 0.000 0.425 87 E N 4.942 125.155 120.200 0.023 0.000 2.130 87 E HA 0.316 4.666 4.350 -0.001 0.000 0.284 87 E C -0.834 175.662 176.600 -0.173 0.000 1.018 87 E CA -0.623 55.669 56.400 -0.178 0.000 0.817 87 E CB 0.639 30.326 29.700 -0.022 0.000 1.078 87 E HN 0.420 nan 8.360 nan 0.000 0.396 88 R N 3.061 123.441 120.500 -0.200 0.000 2.808 88 R HA 0.405 4.745 4.340 -0.001 0.000 0.272 88 R C -0.903 175.354 176.300 -0.071 0.000 0.995 88 R CA -1.129 54.907 56.100 -0.107 0.000 0.917 88 R CB 0.983 31.281 30.300 -0.003 0.000 1.217 88 R HN 0.501 nan 8.270 nan 0.000 0.471 89 L N 1.036 122.238 121.223 -0.034 0.000 2.399 89 L HA 0.419 4.758 4.340 -0.001 0.000 0.266 89 L C -0.422 176.494 176.870 0.076 0.000 1.114 89 L CA 0.155 54.998 54.840 0.006 0.000 0.804 89 L CB 0.859 42.912 42.059 -0.010 0.000 1.146 89 L HN 0.643 nan 8.230 nan 0.000 0.451 90 E N 2.226 122.494 120.200 0.113 0.000 2.321 90 E HA 0.347 4.696 4.350 -0.001 0.000 0.278 90 E C -0.888 175.824 176.600 0.186 0.000 0.902 90 E CA -0.226 56.272 56.400 0.163 0.000 0.758 90 E CB 0.982 30.804 29.700 0.202 0.000 1.213 90 E HN 0.585 nan 8.360 nan 0.000 0.426 91 E N 2.895 123.183 120.200 0.146 0.000 3.170 91 E HA -0.308 4.042 4.350 -0.001 0.000 0.284 91 E C -0.492 176.174 176.600 0.110 0.000 0.967 91 E CA 1.014 57.499 56.400 0.142 0.000 0.919 91 E CB -1.959 27.887 29.700 0.245 0.000 1.469 91 E HN 0.853 nan 8.360 nan 0.000 0.444 92 N N -1.969 116.782 118.700 0.085 0.000 2.753 92 N HA -0.271 4.468 4.740 -0.001 0.000 0.251 92 N C 0.503 176.066 175.510 0.088 0.000 1.097 92 N CA 1.819 54.906 53.050 0.061 0.000 0.786 92 N CB -0.954 37.556 38.487 0.038 0.000 1.137 92 N HN 0.645 nan 8.380 nan 0.000 0.566 93 H N -2.141 116.893 119.070 -0.059 0.000 1.775 93 H HA 0.290 4.845 4.556 -0.001 0.000 0.164 93 H C -0.271 174.952 175.328 -0.174 0.000 0.968 93 H CA 0.258 56.193 56.048 -0.189 0.000 1.007 93 H CB 0.286 29.811 29.762 -0.395 0.000 0.967 93 H HN 0.157 nan 8.280 nan 0.000 0.327 94 Y N 1.017 121.263 120.300 -0.089 0.000 2.295 94 Y HA 0.322 4.871 4.550 -0.002 0.000 0.331 94 Y C 0.154 176.020 175.900 -0.056 0.000 1.311 94 Y CA -0.575 57.450 58.100 -0.126 0.000 1.430 94 Y CB 0.417 38.859 38.460 -0.030 0.000 1.339 94 Y HN 0.207 nan 8.280 nan 0.000 0.552 95 N N -0.055 118.754 118.700 0.181 0.000 2.399 95 N HA 0.464 5.203 4.740 -0.001 0.000 0.295 95 N C -1.008 174.556 175.510 0.090 0.000 1.048 95 N CA -0.666 52.421 53.050 0.062 0.000 0.886 95 N CB 1.563 40.090 38.487 0.067 0.000 1.185 95 N HN 0.629 nan 8.380 nan 0.000 0.487 96 T N -1.554 112.944 114.554 -0.094 0.000 2.900 96 T HA 0.577 4.927 4.350 -0.001 0.000 0.295 96 T C -1.256 173.274 174.700 -0.284 0.000 1.044 96 T CA -0.650 61.459 62.100 0.016 0.000 0.995 96 T CB 0.723 69.677 68.868 0.143 0.000 1.072 96 T HN 0.253 nan 8.240 nan 0.000 0.473 97 Y N 1.061 121.468 120.300 0.179 0.000 2.328 97 Y HA 0.663 5.212 4.550 -0.001 0.000 0.336 97 Y C -0.009 176.053 175.900 0.271 0.000 0.960 97 Y CA -1.176 57.007 58.100 0.137 0.000 1.134 97 Y CB 1.446 39.825 38.460 -0.136 0.000 1.166 97 Y HN 0.587 nan 8.280 nan 0.000 0.464 98 I N 1.786 122.562 120.570 0.343 0.000 2.530 98 I HA 0.280 4.450 4.170 -0.001 0.000 0.297 98 I C 0.047 176.323 176.117 0.266 0.000 1.011 98 I CA -0.974 60.450 61.300 0.207 0.000 1.107 98 I CB 2.008 39.989 38.000 -0.032 0.000 1.285 98 I HN 0.486 nan 8.210 nan 0.000 0.436 99 S N 4.676 120.502 115.700 0.210 0.000 2.498 99 S HA 0.027 4.496 4.470 -0.001 0.000 0.281 99 S C 1.109 175.651 174.600 -0.097 0.000 1.265 99 S CA -0.111 58.103 58.200 0.022 0.000 1.071 99 S CB 0.427 63.751 63.200 0.207 0.000 0.894 99 S HN 0.748 nan 8.310 nan 0.000 0.491 100 K N 4.296 124.566 120.400 -0.217 0.000 2.097 100 K HA -0.037 4.283 4.320 -0.001 0.000 0.205 100 K C 2.022 178.488 176.600 -0.223 0.000 1.050 100 K CA 1.176 57.352 56.287 -0.184 0.000 0.938 100 K CB -0.142 32.240 32.500 -0.197 0.000 0.718 100 K HN 0.668 nan 8.250 nan 0.000 0.442 101 K N -0.520 119.692 120.400 -0.314 0.000 2.217 101 K HA -0.102 4.217 4.320 -0.001 0.000 0.202 101 K C 0.546 176.787 176.600 -0.598 0.000 1.051 101 K CA 0.991 57.011 56.287 -0.444 0.000 0.952 101 K CB 0.175 32.357 32.500 -0.530 0.000 0.736 101 K HN 0.318 nan 8.250 nan 0.000 0.453 102 H N -1.083 117.854 119.070 -0.222 0.000 2.475 102 H HA 0.245 4.801 4.556 -0.001 0.000 0.276 102 H C 1.048 176.163 175.328 -0.354 0.000 1.126 102 H CA 0.312 56.121 56.048 -0.397 0.000 1.023 102 H CB 0.845 30.257 29.762 -0.584 0.000 1.669 102 H HN 0.201 nan 8.280 nan 0.000 0.573 103 A N 1.706 124.422 122.820 -0.173 0.000 1.917 103 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 103 A C 2.227 179.723 177.584 -0.146 0.000 1.182 103 A CA 1.768 53.721 52.037 -0.140 0.000 0.633 103 A CB -0.070 18.869 19.000 -0.102 0.000 0.819 103 A HN 0.389 nan 8.150 nan 0.000 0.448 104 E N 0.442 120.551 120.200 -0.152 0.000 2.515 104 E HA -0.123 4.226 4.350 -0.001 0.000 0.201 104 E C 0.933 177.450 176.600 -0.140 0.000 1.071 104 E CA 1.199 57.527 56.400 -0.120 0.000 0.880 104 E CB -0.289 29.348 29.700 -0.106 0.000 0.828 104 E HN 0.670 nan 8.360 nan 0.000 0.540 105 K N 0.256 120.513 120.400 -0.240 0.000 2.402 105 K HA 0.119 4.439 4.320 -0.001 0.000 0.204 105 K C -0.386 176.154 176.600 -0.100 0.000 1.056 105 K CA -0.212 55.928 56.287 -0.246 0.000 1.069 105 K CB 0.358 32.487 32.500 -0.619 0.000 0.888 105 K HN -0.095 nan 8.250 nan 0.000 0.546 106 N N 0.894 119.502 118.700 -0.153 0.000 2.696 106 N HA -0.175 4.564 4.740 -0.001 0.000 0.256 106 N C -1.731 173.683 175.510 -0.160 0.000 1.031 106 N CA 0.792 53.673 53.050 -0.281 0.000 0.730 106 N CB -0.983 37.444 38.487 -0.100 0.000 0.894 106 N HN 0.230 nan 8.380 nan 0.000 0.544 107 W N 1.295 122.391 121.300 -0.340 0.000 2.283 107 W HA 0.458 5.117 4.660 -0.001 0.000 0.317 107 W C 0.369 176.787 176.519 -0.169 0.000 1.042 107 W CA -0.725 56.527 57.345 -0.154 0.000 1.348 107 W CB -0.417 29.013 29.460 -0.049 0.000 1.216 107 W HN 0.025 nan 8.180 nan 0.000 0.404 108 F N 1.295 121.365 119.950 0.199 0.000 2.380 108 F HA 0.468 4.995 4.527 -0.001 0.000 0.321 108 F C 0.607 176.492 175.800 0.141 0.000 1.103 108 F CA -1.216 56.873 58.000 0.149 0.000 1.067 108 F CB 0.334 39.363 39.000 0.047 0.000 1.265 108 F HN -0.296 nan 8.300 nan 0.000 0.517 109 V N 1.211 121.344 119.914 0.365 0.000 2.488 109 V HA 0.662 4.782 4.120 -0.001 0.000 0.277 109 V C 0.351 176.604 176.094 0.264 0.000 1.046 109 V CA -0.076 62.331 62.300 0.179 0.000 0.986 109 V CB 0.550 32.325 31.823 -0.081 0.000 0.989 109 V HN 0.897 nan 8.190 nan 0.000 0.475 110 G N 4.399 113.311 108.800 0.187 0.000 2.704 110 G HA2 0.687 4.647 3.960 -0.001 0.000 0.293 110 G HA3 0.687 4.647 3.960 -0.001 0.000 0.293 110 G C -1.765 173.173 174.900 0.063 0.000 1.421 110 G CA -0.711 44.487 45.100 0.163 0.000 0.870 110 G HN 0.564 nan 8.290 nan 0.000 0.492 111 L N 0.677 121.885 121.223 -0.024 0.000 2.365 111 L HA 0.517 4.857 4.340 -0.001 0.000 0.273 111 L C 0.211 176.956 176.870 -0.208 0.000 1.000 111 L CA -0.957 53.812 54.840 -0.118 0.000 0.819 111 L CB 2.476 44.450 42.059 -0.141 0.000 1.284 111 L HN 0.418 nan 8.230 nan 0.000 0.418 112 K N 1.098 121.372 120.400 -0.210 0.000 2.138 112 K HA 0.206 4.525 4.320 -0.001 0.000 0.251 112 K C 0.720 177.159 176.600 -0.268 0.000 1.015 112 K CA -0.403 55.765 56.287 -0.198 0.000 0.917 112 K CB 0.972 33.387 32.500 -0.142 0.000 1.021 112 K HN 0.389 nan 8.250 nan 0.000 0.485 113 K N 0.873 121.175 120.400 -0.163 0.000 2.209 113 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 113 K C 0.968 177.547 176.600 -0.034 0.000 1.048 113 K CA 1.769 58.006 56.287 -0.083 0.000 0.940 113 K CB -0.176 32.304 32.500 -0.033 0.000 0.729 113 K HN 0.537 nan 8.250 nan 0.000 0.451 114 N N -0.837 117.818 118.700 -0.075 0.000 2.362 114 N HA 0.038 4.778 4.740 -0.001 0.000 0.204 114 N C 0.698 176.185 175.510 -0.037 0.000 1.166 114 N CA 0.616 53.657 53.050 -0.014 0.000 0.831 114 N CB 0.735 39.211 38.487 -0.019 0.000 1.008 114 N HN 0.131 nan 8.380 nan 0.000 0.472 115 G N -0.724 107.917 108.800 -0.266 0.000 2.179 115 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 115 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 115 G C 0.034 174.831 174.900 -0.172 0.000 0.977 115 G CA 0.464 45.378 45.100 -0.310 0.000 0.641 115 G HN 0.846 nan 8.290 nan 0.000 0.533 116 S N -0.727 114.884 115.700 -0.148 0.000 2.565 116 S HA 0.622 5.091 4.470 -0.001 0.000 0.290 116 S C 0.932 175.475 174.600 -0.096 0.000 1.150 116 S CA -0.211 57.937 58.200 -0.088 0.000 1.058 116 S CB 1.922 65.086 63.200 -0.059 0.000 1.032 116 S HN 1.750 nan 8.310 nan 0.000 0.510 117 C N 2.429 121.695 119.300 -0.057 0.000 2.746 117 C HA 0.337 4.796 4.460 -0.001 0.000 0.403 117 C C 0.367 175.322 174.990 -0.058 0.000 1.270 117 C CA -0.126 58.866 59.018 -0.042 0.000 1.978 117 C CB -0.845 26.887 27.740 -0.012 0.000 2.724 117 C HN 1.035 nan 8.230 nan 0.000 0.678 118 K N 3.004 123.372 120.400 -0.054 0.000 2.323 118 K HA 0.445 4.764 4.320 -0.001 0.000 0.259 118 K C -0.145 176.403 176.600 -0.087 0.000 0.947 118 K CA -0.431 55.811 56.287 -0.076 0.000 0.819 118 K CB 0.662 33.111 32.500 -0.085 0.000 1.109 118 K HN 0.832 nan 8.250 nan 0.000 0.429 119 R N 2.158 122.582 120.500 -0.126 0.000 2.502 119 R HA -0.031 4.308 4.340 -0.001 0.000 0.292 119 R C 1.388 177.508 176.300 -0.300 0.000 0.998 119 R CA 0.632 56.607 56.100 -0.208 0.000 1.056 119 R CB 0.394 30.561 30.300 -0.222 0.000 0.939 119 R HN 0.999 nan 8.270 nan 0.000 0.411 120 G N 4.934 113.467 108.800 -0.445 0.000 2.574 120 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 120 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 120 G C -0.948 173.472 174.900 -0.801 0.000 1.173 120 G CA 0.592 45.332 45.100 -0.600 0.000 0.772 120 G HN 0.522 nan 8.290 nan 0.000 0.585 121 P HA -0.008 nan 4.420 nan 0.000 0.225 121 P C 1.684 178.901 177.300 -0.138 0.000 1.148 121 P CA 0.715 63.534 63.100 -0.469 0.000 0.779 121 P CB 0.188 31.666 31.700 -0.369 0.000 0.780 122 R N -1.024 119.376 120.500 -0.168 0.000 2.362 122 R HA 0.150 4.489 4.340 -0.001 0.000 0.227 122 R C 0.602 176.836 176.300 -0.112 0.000 0.905 122 R CA 0.463 56.514 56.100 -0.082 0.000 1.067 122 R CB -0.324 29.913 30.300 -0.106 0.000 1.078 122 R HN 0.256 nan 8.270 nan 0.000 0.516 123 T N -0.347 114.167 114.554 -0.067 0.000 2.824 123 T HA 0.463 4.813 4.350 -0.001 0.000 0.280 123 T C -0.098 174.658 174.700 0.094 0.000 0.995 123 T CA -0.631 61.423 62.100 -0.077 0.000 1.009 123 T CB 1.642 70.561 68.868 0.085 0.000 0.955 123 T HN 0.313 nan 8.240 nan 0.000 0.452 124 H N 0.529 119.653 119.070 0.090 0.000 2.990 124 H HA 0.343 4.898 4.556 -0.001 0.000 0.343 124 H C -1.376 173.893 175.328 -0.099 0.000 1.270 124 H CA -1.088 55.042 56.048 0.137 0.000 1.118 124 H CB 0.396 30.255 29.762 0.162 0.000 1.861 124 H HN 0.497 nan 8.280 nan 0.000 0.544 125 Y N 0.235 120.650 120.300 0.191 0.000 2.702 125 Y HA 0.232 4.781 4.550 -0.001 0.000 0.336 125 Y C 1.736 177.682 175.900 0.078 0.000 1.235 125 Y CA 2.650 60.754 58.100 0.006 0.000 1.492 125 Y CB 0.382 38.904 38.460 0.104 0.000 1.308 125 Y HN 1.069 nan 8.280 nan 0.000 0.589 126 G N 1.445 110.345 108.800 0.166 0.000 2.238 126 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 126 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 126 G C 0.019 174.927 174.900 0.014 0.000 0.996 126 G CA -0.241 44.922 45.100 0.104 0.000 0.632 126 G HN 0.545 nan 8.290 nan 0.000 0.503 127 Q N 0.022 119.779 119.800 -0.071 0.000 2.212 127 Q HA 0.624 4.963 4.340 -0.001 0.000 0.238 127 Q C 0.760 176.628 176.000 -0.220 0.000 0.955 127 Q CA -0.417 55.292 55.803 -0.156 0.000 0.906 127 Q CB 1.027 29.613 28.738 -0.253 0.000 1.215 127 Q HN 0.277 nan 8.270 nan 0.000 0.478 128 K N 0.246 120.506 120.400 -0.232 0.000 2.379 128 K HA 0.084 4.403 4.320 -0.001 0.000 0.194 128 K C 1.542 177.911 176.600 -0.384 0.000 1.031 128 K CA 0.586 56.686 56.287 -0.311 0.000 1.037 128 K CB 0.232 32.578 32.500 -0.255 0.000 0.824 128 K HN 0.610 nan 8.250 nan 0.000 0.516 129 A N 1.875 124.502 122.820 -0.320 0.000 2.067 129 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 129 A C 1.995 179.386 177.584 -0.322 0.000 1.158 129 A CA 0.968 52.818 52.037 -0.313 0.000 0.661 129 A CB -0.607 18.260 19.000 -0.222 0.000 0.801 129 A HN 0.458 nan 8.150 nan 0.000 0.452 130 I N -3.503 116.881 120.570 -0.310 0.000 3.956 130 I HA 0.346 4.516 4.170 -0.001 0.000 0.333 130 I C -0.380 175.645 176.117 -0.154 0.000 1.302 130 I CA -0.207 61.007 61.300 -0.144 0.000 1.122 130 I CB 0.105 37.885 38.000 -0.366 0.000 1.013 130 I HN -0.050 nan 8.210 nan 0.000 0.405 131 L N 2.262 123.193 121.223 -0.486 0.000 2.255 131 L HA 0.491 4.831 4.340 -0.001 0.000 0.289 131 L C -0.928 175.577 176.870 -0.608 0.000 1.046 131 L CA -0.258 54.286 54.840 -0.494 0.000 0.816 131 L CB 0.377 41.906 42.059 -0.884 0.000 1.197 131 L HN 0.033 nan 8.230 nan 0.000 0.427 132 F N 3.454 123.395 119.950 -0.015 0.000 2.541 132 F HA 0.634 5.161 4.527 -0.001 0.000 0.331 132 F C -0.239 175.665 175.800 0.173 0.000 1.057 132 F CA -0.927 57.113 58.000 0.067 0.000 0.975 132 F CB 1.609 40.699 39.000 0.149 0.000 1.246 132 F HN 0.117 nan 8.300 nan 0.000 0.484 133 L N 3.429 124.884 121.223 0.385 0.000 2.441 133 L HA 0.435 4.774 4.340 -0.001 0.000 0.270 133 L C -2.528 174.520 176.870 0.296 0.000 0.973 133 L CA -2.266 52.756 54.840 0.303 0.000 0.842 133 L CB 2.020 44.284 42.059 0.341 0.000 1.239 133 L HN 0.220 nan 8.230 nan 0.000 0.406 134 P HA 0.214 nan 4.420 nan 0.000 0.273 134 P C -0.643 176.738 177.300 0.134 0.000 1.428 134 P CA -0.146 63.058 63.100 0.173 0.000 0.995 134 P CB 0.295 32.073 31.700 0.130 0.000 1.286 135 L N 5.894 127.215 121.223 0.164 0.000 2.379 135 L HA 0.460 4.799 4.340 -0.001 0.000 0.269 135 L C -2.068 174.844 176.870 0.069 0.000 1.084 135 L CA -2.587 52.324 54.840 0.118 0.000 0.802 135 L CB 0.624 42.775 42.059 0.152 0.000 1.175 135 L HN 0.095 nan 8.230 nan 0.000 0.448 136 P HA 0.102 nan 4.420 nan 0.000 0.278 136 P C -0.469 176.828 177.300 -0.005 0.000 1.238 136 P CA -0.438 62.671 63.100 0.014 0.000 0.794 136 P CB 0.900 32.605 31.700 0.008 0.000 0.955 137 V N 0.000 119.904 119.914 -0.017 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.276 62.300 -0.041 0.000 1.235 137 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556