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 3ba4_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRIDPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPVSS 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 0.000 175.824 175.800 0.039 0.000 0.967 1 F CA 0.000 58.023 58.000 0.039 0.000 1.383 1 F CB 0.000 39.017 39.000 0.029 0.000 1.145 2 N N 3.216 121.910 118.700 -0.011 0.000 2.430 2 N HA 0.455 5.195 4.740 0.000 0.000 0.265 2 N C -0.576 174.849 175.510 -0.142 0.000 1.100 2 N CA 0.202 53.223 53.050 -0.048 0.000 0.961 2 N CB 1.495 39.989 38.487 0.011 0.000 1.075 2 N HN 0.316 nan 8.380 nan 0.000 0.478 3 L N 3.658 124.768 121.223 -0.189 0.000 2.334 3 L HA 0.554 4.894 4.340 0.000 0.000 0.273 3 L C -1.918 174.886 176.870 -0.109 0.000 1.013 3 L CA -1.905 52.812 54.840 -0.205 0.000 0.816 3 L CB 1.740 43.622 42.059 -0.294 0.000 1.278 3 L HN 0.252 nan 8.230 nan 0.000 0.431 4 P HA 0.274 nan 4.420 nan 0.000 0.274 4 P C -2.613 174.642 177.300 -0.074 0.000 1.237 4 P CA -1.069 61.993 63.100 -0.063 0.000 0.793 4 P CB 0.031 31.704 31.700 -0.046 0.000 0.977 5 P HA 0.388 nan 4.420 nan 0.000 0.282 5 P C 0.139 177.382 177.300 -0.096 0.000 1.287 5 P CA 0.231 63.289 63.100 -0.070 0.000 0.792 5 P CB 0.247 31.918 31.700 -0.048 0.000 1.163 6 G N 0.205 108.942 108.800 -0.104 0.000 2.712 6 G HA2 -0.001 3.959 3.960 0.000 0.000 0.683 6 G HA3 -0.001 3.959 3.960 0.000 0.000 0.683 6 G C -0.832 173.917 174.900 -0.250 0.000 1.320 6 G CA -0.118 44.902 45.100 -0.133 0.000 0.847 6 G HN 1.068 nan 8.290 nan 0.000 0.553 7 N N -2.657 115.866 118.700 -0.294 0.000 3.343 7 N HA 0.692 5.433 4.740 0.000 0.000 0.330 7 N C -0.178 175.026 175.510 -0.509 0.000 1.560 7 N CA -0.776 51.969 53.050 -0.508 0.000 0.752 7 N CB 0.458 38.804 38.487 -0.234 0.000 1.863 7 N HN 0.546 nan 8.380 nan 0.000 0.636 8 Y N -0.859 119.468 120.300 0.045 0.000 2.636 8 Y HA 0.479 5.029 4.550 0.000 0.000 0.260 8 Y C 1.171 177.096 175.900 0.041 0.000 1.177 8 Y CA -0.662 57.469 58.100 0.050 0.000 1.209 8 Y CB 0.110 38.609 38.460 0.065 0.000 1.166 8 Y HN 0.398 nan 8.280 nan 0.000 0.531 9 K N 1.086 121.544 120.400 0.097 0.000 2.063 9 K HA -0.109 4.211 4.320 0.000 0.000 0.208 9 K C 0.338 176.978 176.600 0.068 0.000 1.048 9 K CA 1.383 57.714 56.287 0.074 0.000 0.928 9 K CB 0.074 32.594 32.500 0.033 0.000 0.713 9 K HN 0.270 nan 8.250 nan 0.000 0.442 10 K N 0.177 120.614 120.400 0.062 0.000 2.350 10 K HA 0.329 4.649 4.320 0.000 0.000 0.241 10 K C -2.679 173.958 176.600 0.062 0.000 0.994 10 K CA -2.251 54.065 56.287 0.049 0.000 0.839 10 K CB 1.661 34.178 32.500 0.028 0.000 1.244 10 K HN -0.165 nan 8.250 nan 0.000 0.443 11 P HA 0.202 nan 4.420 nan 0.000 0.274 11 P C -1.159 176.165 177.300 0.041 0.000 1.246 11 P CA -0.265 62.859 63.100 0.039 0.000 0.795 11 P CB 0.882 32.589 31.700 0.012 0.000 1.006 12 K N 0.058 120.486 120.400 0.047 0.000 2.522 12 K HA 0.574 4.894 4.320 0.000 0.000 0.275 12 K C -0.866 175.777 176.600 0.071 0.000 1.006 12 K CA -0.838 55.486 56.287 0.062 0.000 0.890 12 K CB 1.609 34.165 32.500 0.093 0.000 1.475 12 K HN 0.316 nan 8.250 nan 0.000 0.441 13 L N 2.308 123.599 121.223 0.114 0.000 2.309 13 L HA 0.474 4.814 4.340 0.000 0.000 0.282 13 L C -0.667 176.393 176.870 0.317 0.000 1.036 13 L CA -0.852 54.104 54.840 0.193 0.000 0.806 13 L CB 0.929 43.085 42.059 0.162 0.000 1.220 13 L HN 0.337 nan 8.230 nan 0.000 0.429 14 L N 3.825 125.242 121.223 0.324 0.000 2.270 14 L HA 0.277 4.618 4.340 0.000 0.000 0.286 14 L C -0.756 176.440 176.870 0.544 0.000 1.059 14 L CA -0.429 54.630 54.840 0.365 0.000 0.839 14 L CB 0.413 42.519 42.059 0.078 0.000 1.221 14 L HN 0.470 nan 8.230 nan 0.000 0.431 15 Y N 3.931 124.448 120.300 0.363 0.000 2.404 15 Y HA 0.181 4.731 4.550 0.000 0.000 0.344 15 Y C 0.133 176.000 175.900 -0.054 0.000 0.995 15 Y CA -0.421 57.711 58.100 0.054 0.000 1.201 15 Y CB 1.000 39.475 38.460 0.025 0.000 1.151 15 Y HN 0.577 nan 8.280 nan 0.000 0.517 16 C N 6.894 125.756 119.300 -0.730 0.000 2.373 16 C HA 0.218 4.679 4.460 0.000 0.000 0.354 16 C C 1.716 176.104 174.990 -1.004 0.000 1.249 16 C CA 0.337 58.733 59.018 -1.036 0.000 1.784 16 C CB -1.226 25.990 27.740 -0.873 0.000 2.408 16 C HN 1.072 nan 8.230 nan 0.000 0.542 17 S N 4.615 119.895 115.700 -0.701 0.000 2.442 17 S HA -0.185 4.285 4.470 0.000 0.000 0.236 17 S C 1.699 176.063 174.600 -0.393 0.000 1.007 17 S CA 1.767 59.711 58.200 -0.428 0.000 0.965 17 S CB -0.472 62.514 63.200 -0.356 0.000 0.773 17 S HN 0.896 nan 8.310 nan 0.000 0.504 18 N N 2.719 121.157 118.700 -0.437 0.000 2.007 18 N HA -0.043 4.697 4.740 0.000 0.000 0.197 18 N C 1.515 176.890 175.510 -0.226 0.000 1.050 18 N CA 2.155 55.027 53.050 -0.297 0.000 0.856 18 N CB -1.016 37.301 38.487 -0.285 0.000 1.050 18 N HN 0.542 nan 8.380 nan 0.000 0.423 19 G N -3.031 105.634 108.800 -0.225 0.000 3.441 19 G HA2 0.391 4.351 3.960 0.000 0.000 0.263 19 G HA3 0.391 4.351 3.960 0.000 0.000 0.263 19 G C 0.531 175.171 174.900 -0.433 0.000 1.014 19 G CA 0.271 45.251 45.100 -0.199 0.000 0.833 19 G HN 0.674 nan 8.290 nan 0.000 0.514 20 G N 0.133 108.579 108.800 -0.590 0.000 2.160 20 G HA2 -0.243 3.718 3.960 0.000 0.000 0.244 20 G HA3 -0.243 3.718 3.960 0.000 0.000 0.244 20 G C -0.036 174.354 174.900 -0.850 0.000 1.022 20 G CA 0.161 44.797 45.100 -0.774 0.000 0.741 20 G HN 0.718 nan 8.290 nan 0.000 0.508 21 H N -1.182 117.489 119.070 -0.664 0.000 2.472 21 H HA 0.643 5.199 4.556 0.000 0.000 0.335 21 H C 0.059 175.056 175.328 -0.552 0.000 1.136 21 H CA -0.350 55.426 56.048 -0.454 0.000 1.264 21 H CB 0.705 30.336 29.762 -0.217 0.000 1.486 21 H HN 0.140 nan 8.280 nan 0.000 0.517 22 F N 1.617 121.678 119.950 0.184 0.000 2.394 22 F HA 0.149 4.676 4.527 0.000 0.000 0.340 22 F C 0.095 175.989 175.800 0.157 0.000 1.105 22 F CA -0.945 57.168 58.000 0.187 0.000 1.124 22 F CB 0.616 39.719 39.000 0.171 0.000 1.145 22 F HN 0.303 nan 8.300 nan 0.000 0.505 23 L N 4.474 125.875 121.223 0.297 0.000 2.499 23 L HA 0.220 4.560 4.340 0.000 0.000 0.273 23 L C -0.012 176.937 176.870 0.132 0.000 1.195 23 L CA 0.379 55.319 54.840 0.167 0.000 0.882 23 L CB 0.102 42.195 42.059 0.057 0.000 1.133 23 L HN 0.731 nan 8.230 nan 0.000 0.483 24 R N 5.364 125.917 120.500 0.088 0.000 2.621 24 R HA 0.642 4.982 4.340 0.000 0.000 0.292 24 R C -1.547 174.776 176.300 0.039 0.000 0.969 24 R CA -0.658 55.494 56.100 0.087 0.000 0.887 24 R CB 1.102 31.470 30.300 0.113 0.000 1.180 24 R HN 0.750 nan 8.270 nan 0.000 0.450 25 I N 3.690 124.282 120.570 0.037 0.000 2.382 25 I HA 0.185 4.355 4.170 0.000 0.000 0.285 25 I C -0.201 175.882 176.117 -0.057 0.000 1.007 25 I CA -0.743 60.552 61.300 -0.008 0.000 1.142 25 I CB 1.591 39.578 38.000 -0.022 0.000 1.289 25 I HN 0.593 nan 8.210 nan 0.000 0.453 26 D N 7.959 128.296 120.400 -0.106 0.000 2.362 26 D HA 0.131 4.772 4.640 0.000 0.000 0.242 26 D C -1.765 174.389 176.300 -0.243 0.000 1.132 26 D CA -1.517 52.332 54.000 -0.252 0.000 0.907 26 D CB 2.202 42.913 40.800 -0.147 0.000 1.195 26 D HN 0.194 nan 8.370 nan 0.000 0.429 27 P HA -0.128 nan 4.420 nan 0.000 0.219 27 P C 0.649 177.898 177.300 -0.086 0.000 1.146 27 P CA 0.969 63.962 63.100 -0.180 0.000 0.808 27 P CB 0.104 31.704 31.700 -0.167 0.000 0.779 28 D N -1.767 118.583 120.400 -0.083 0.000 2.349 28 D HA 0.024 4.664 4.640 0.000 0.000 0.224 28 D C 1.423 177.719 176.300 -0.007 0.000 1.029 28 D CA 0.857 54.836 54.000 -0.036 0.000 0.879 28 D CB -0.811 39.969 40.800 -0.035 0.000 0.906 28 D HN 0.228 nan 8.370 nan 0.000 0.528 29 G N -0.607 108.189 108.800 -0.007 0.000 2.176 29 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 29 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 29 G C 0.383 175.315 174.900 0.055 0.000 0.986 29 G CA 0.234 45.361 45.100 0.046 0.000 0.643 29 G HN 0.460 nan 8.290 nan 0.000 0.522 30 T N 0.958 115.520 114.554 0.013 0.000 2.907 30 T HA 0.509 4.859 4.350 0.000 0.000 0.298 30 T C 0.296 175.001 174.700 0.007 0.000 1.017 30 T CA 0.127 62.236 62.100 0.015 0.000 1.118 30 T CB 2.219 71.083 68.868 -0.007 0.000 0.948 30 T HN 0.464 nan 8.240 nan 0.000 0.531 31 V N 4.833 124.758 119.914 0.018 0.000 2.495 31 V HA 0.623 4.744 4.120 0.000 0.000 0.298 31 V C -0.296 175.794 176.094 -0.007 0.000 1.031 31 V CA -0.656 61.646 62.300 0.004 0.000 0.871 31 V CB 1.772 33.598 31.823 0.006 0.000 0.988 31 V HN 1.109 nan 8.190 nan 0.000 0.432 32 D N 2.945 123.339 120.400 -0.010 0.000 3.145 32 D HA 0.540 5.181 4.640 0.000 0.000 0.345 32 D C -0.330 175.957 176.300 -0.022 0.000 1.391 32 D CA -0.163 53.816 54.000 -0.033 0.000 0.930 32 D CB 1.454 42.228 40.800 -0.043 0.000 1.451 32 D HN 0.742 nan 8.370 nan 0.000 0.555 33 G N -1.588 107.165 108.800 -0.078 0.000 2.563 33 G HA2 0.562 4.522 3.960 0.000 0.000 0.302 33 G HA3 0.562 4.522 3.960 0.000 0.000 0.302 33 G C -1.346 173.587 174.900 0.056 0.000 1.301 33 G CA -0.437 44.648 45.100 -0.025 0.000 0.965 33 G HN 0.555 nan 8.290 nan 0.000 0.480 34 T N -0.672 114.036 114.554 0.256 0.000 2.903 34 T HA 0.433 4.784 4.350 0.000 0.000 0.299 34 T C 0.666 175.606 174.700 0.400 0.000 1.093 34 T CA -0.695 61.604 62.100 0.333 0.000 1.002 34 T CB 1.615 70.620 68.868 0.228 0.000 1.127 34 T HN 0.401 nan 8.240 nan 0.000 0.488 35 R N 1.243 121.917 120.500 0.289 0.000 2.317 35 R HA 0.138 4.478 4.340 0.000 0.000 0.208 35 R C -0.234 176.257 176.300 0.317 0.000 0.914 35 R CA -0.168 56.068 56.100 0.226 0.000 1.060 35 R CB 0.134 30.443 30.300 0.015 0.000 1.015 35 R HN 0.511 nan 8.270 nan 0.000 0.498 36 D N 1.232 121.779 120.400 0.244 0.000 2.336 36 D HA 0.039 4.680 4.640 0.000 0.000 0.249 36 D C 0.734 177.077 176.300 0.072 0.000 1.213 36 D CA 0.003 54.088 54.000 0.142 0.000 0.870 36 D CB 0.735 41.594 40.800 0.098 0.000 1.076 36 D HN -0.067 nan 8.370 nan 0.000 0.483 37 R N 1.808 122.297 120.500 -0.017 0.000 2.280 37 R HA -0.042 4.298 4.340 0.000 0.000 0.207 37 R C 1.668 177.877 176.300 -0.151 0.000 1.043 37 R CA 0.734 56.703 56.100 -0.219 0.000 1.006 37 R CB 0.047 30.211 30.300 -0.228 0.000 0.885 37 R HN 0.447 nan 8.270 nan 0.000 0.467 38 S N -0.083 115.574 115.700 -0.071 0.000 2.527 38 S HA -0.047 4.423 4.470 0.000 0.000 0.222 38 S C 0.670 175.231 174.600 -0.066 0.000 0.985 38 S CA -0.236 57.926 58.200 -0.063 0.000 0.921 38 S CB 0.050 63.230 63.200 -0.034 0.000 0.772 38 S HN 0.107 nan 8.310 nan 0.000 0.529 39 D N 1.809 122.179 120.400 -0.050 0.000 2.493 39 D HA -0.004 4.636 4.640 0.000 0.000 0.240 39 D C 0.329 176.558 176.300 -0.118 0.000 1.142 39 D CA 0.317 54.292 54.000 -0.041 0.000 0.872 39 D CB 0.702 41.522 40.800 0.033 0.000 1.173 39 D HN 0.253 nan 8.370 nan 0.000 0.467 40 Q N 2.240 121.899 119.800 -0.235 0.000 2.320 40 Q HA -0.005 4.335 4.340 0.000 0.000 0.201 40 Q C 0.094 175.797 176.000 -0.495 0.000 0.910 40 Q CA 0.343 55.932 55.803 -0.357 0.000 0.946 40 Q CB 0.083 28.584 28.738 -0.396 0.000 1.062 40 Q HN 0.561 nan 8.270 nan 0.000 0.503 41 H N -0.475 118.588 119.070 -0.012 0.000 2.512 41 H HA 0.226 4.782 4.556 0.000 0.000 0.276 41 H C 1.353 176.680 175.328 -0.001 0.000 1.126 41 H CA -0.059 55.983 56.048 -0.010 0.000 1.060 41 H CB 0.383 30.145 29.762 -0.002 0.000 1.646 41 H HN 0.168 nan 8.280 nan 0.000 0.571 42 I N -2.597 118.002 120.570 0.049 0.000 4.082 42 I HA 0.247 4.417 4.170 0.000 0.000 0.337 42 I C -0.364 175.764 176.117 0.018 0.000 1.352 42 I CA -0.358 60.978 61.300 0.061 0.000 1.097 42 I CB 0.417 38.458 38.000 0.069 0.000 1.048 42 I HN -0.117 nan 8.210 nan 0.000 0.393 43 Q N 3.071 122.860 119.800 -0.020 0.000 2.307 43 Q HA 0.595 4.935 4.340 0.000 0.000 0.259 43 Q C -0.963 175.025 176.000 -0.021 0.000 0.998 43 Q CA 0.600 56.387 55.803 -0.028 0.000 0.923 43 Q CB 1.442 30.151 28.738 -0.048 0.000 1.196 43 Q HN 0.442 nan 8.270 nan 0.000 0.416 44 L N 2.046 123.262 121.223 -0.012 0.000 2.365 44 L HA 0.505 4.845 4.340 0.000 0.000 0.273 44 L C -0.410 176.452 176.870 -0.013 0.000 1.000 44 L CA -1.229 53.593 54.840 -0.030 0.000 0.819 44 L CB 1.884 43.915 42.059 -0.047 0.000 1.284 44 L HN 0.416 nan 8.230 nan 0.000 0.418 45 Q N 2.774 122.557 119.800 -0.027 0.000 2.347 45 Q HA 0.556 4.897 4.340 0.000 0.000 0.262 45 Q C -1.425 174.588 176.000 0.022 0.000 0.980 45 Q CA -0.285 55.523 55.803 0.009 0.000 0.867 45 Q CB 1.487 30.220 28.738 -0.008 0.000 1.242 45 Q HN 0.457 nan 8.270 nan 0.000 0.453 46 L N 2.408 123.673 121.223 0.070 0.000 2.379 46 L HA 0.724 5.065 4.340 0.000 0.000 0.269 46 L C -0.231 176.590 176.870 -0.082 0.000 1.084 46 L CA 0.083 54.936 54.840 0.022 0.000 0.802 46 L CB 1.817 43.941 42.059 0.109 0.000 1.175 46 L HN 0.872 nan 8.230 nan 0.000 0.448 47 S N 0.581 116.150 115.700 -0.219 0.000 2.556 47 S HA 0.919 5.389 4.470 0.000 0.000 0.271 47 S C -1.020 173.352 174.600 -0.379 0.000 1.135 47 S CA -0.788 57.263 58.200 -0.247 0.000 0.858 47 S CB 1.747 64.982 63.200 0.058 0.000 1.114 47 S HN 0.765 nan 8.310 nan 0.000 0.468 48 A N 0.974 123.592 122.820 -0.337 0.000 2.303 48 A HA 0.737 5.057 4.320 0.000 0.000 0.320 48 A C 0.594 178.151 177.584 -0.044 0.000 1.192 48 A CA -0.558 51.351 52.037 -0.213 0.000 0.821 48 A CB 1.126 20.072 19.000 -0.091 0.000 1.188 48 A HN 0.963 nan 8.150 nan 0.000 0.492 49 E N 1.954 122.104 120.200 -0.082 0.000 2.012 49 E HA 0.082 4.432 4.350 0.000 0.000 0.192 49 E C 0.648 177.249 176.600 0.001 0.000 0.977 49 E CA 1.544 57.927 56.400 -0.027 0.000 0.832 49 E CB 0.067 29.691 29.700 -0.127 0.000 0.790 49 E HN 0.621 nan 8.360 nan 0.000 0.466 50 S N -0.603 115.092 115.700 -0.008 0.000 2.745 50 S HA 0.411 4.881 4.470 0.000 0.000 0.292 50 S C -0.762 173.889 174.600 0.086 0.000 1.133 50 S CA -0.842 57.381 58.200 0.040 0.000 0.998 50 S CB 1.716 64.934 63.200 0.031 0.000 1.087 50 S HN 0.157 nan 8.310 nan 0.000 0.551 51 V N 1.891 121.891 119.914 0.142 0.000 2.617 51 V HA 0.318 4.438 4.120 0.000 0.000 0.304 51 V C 1.502 177.739 176.094 0.239 0.000 1.040 51 V CA 1.405 63.830 62.300 0.208 0.000 1.149 51 V CB -0.298 31.700 31.823 0.292 0.000 0.914 51 V HN 1.276 nan 8.190 nan 0.000 0.487 52 G N 3.752 112.635 108.800 0.138 0.000 2.184 52 G HA2 -0.232 3.729 3.960 0.000 0.000 0.264 52 G HA3 -0.232 3.729 3.960 0.000 0.000 0.264 52 G C 0.026 174.978 174.900 0.087 0.000 0.975 52 G CA 0.325 45.462 45.100 0.062 0.000 0.642 52 G HN 0.723 nan 8.290 nan 0.000 0.536 53 E N -0.037 120.200 120.200 0.061 0.000 2.158 53 E HA 0.565 4.915 4.350 0.000 0.000 0.271 53 E C 0.146 176.690 176.600 -0.093 0.000 0.911 53 E CA -0.427 55.964 56.400 -0.015 0.000 0.767 53 E CB 2.573 32.229 29.700 -0.073 0.000 1.120 53 E HN 0.734 nan 8.360 nan 0.000 0.405 54 V N 0.161 120.030 119.914 -0.074 0.000 3.074 54 V HA 0.570 4.691 4.120 0.000 0.000 0.314 54 V C -1.301 174.699 176.094 -0.157 0.000 1.117 54 V CA -0.872 61.343 62.300 -0.143 0.000 1.014 54 V CB 1.221 33.027 31.823 -0.029 0.000 1.057 54 V HN 0.501 nan 8.190 nan 0.000 0.438 55 Y N 1.378 121.702 120.300 0.039 0.000 2.420 55 Y HA 0.759 5.309 4.550 0.000 0.000 0.334 55 Y C 0.112 176.073 175.900 0.101 0.000 1.094 55 Y CA -1.173 57.011 58.100 0.140 0.000 1.126 55 Y CB 1.938 40.501 38.460 0.171 0.000 1.217 55 Y HN 0.569 nan 8.280 nan 0.000 0.462 56 I N 3.606 124.349 120.570 0.289 0.000 2.420 56 I HA 0.325 4.496 4.170 0.000 0.000 0.282 56 I C -0.610 175.516 176.117 0.015 0.000 1.019 56 I CA -0.663 60.659 61.300 0.036 0.000 1.130 56 I CB 1.251 39.138 38.000 -0.188 0.000 1.262 56 I HN 0.403 nan 8.210 nan 0.000 0.454 57 K N 4.304 124.651 120.400 -0.088 0.000 2.270 57 K HA 0.435 4.755 4.320 0.000 0.000 0.255 57 K C -0.276 176.196 176.600 -0.214 0.000 0.936 57 K CA -0.471 55.631 56.287 -0.308 0.000 0.809 57 K CB 1.924 34.106 32.500 -0.529 0.000 1.131 57 K HN 0.498 nan 8.250 nan 0.000 0.427 58 S N 2.200 117.769 115.700 -0.218 0.000 2.455 58 S HA 0.000 4.470 4.470 0.000 0.000 0.278 58 S C 1.236 175.766 174.600 -0.115 0.000 1.216 58 S CA -0.097 58.034 58.200 -0.115 0.000 1.055 58 S CB 0.524 63.683 63.200 -0.069 0.000 0.939 58 S HN 0.744 nan 8.310 nan 0.000 0.494 59 T N 2.237 116.744 114.554 -0.078 0.000 2.915 59 T HA -0.084 4.266 4.350 0.000 0.000 0.269 59 T C 1.441 176.112 174.700 -0.048 0.000 1.071 59 T CA 1.241 63.300 62.100 -0.068 0.000 1.132 59 T CB -0.345 68.494 68.868 -0.049 0.000 0.878 59 T HN 0.646 nan 8.240 nan 0.000 0.479 60 E N 1.908 122.092 120.200 -0.027 0.000 2.046 60 E HA -0.084 4.266 4.350 0.000 0.000 0.190 60 E C 2.329 178.943 176.600 0.024 0.000 0.982 60 E CA 1.970 58.369 56.400 -0.003 0.000 0.800 60 E CB -0.459 29.248 29.700 0.011 0.000 0.756 60 E HN 0.759 nan 8.360 nan 0.000 0.449 61 T N -4.551 110.021 114.554 0.030 0.000 3.014 61 T HA 0.320 4.671 4.350 0.000 0.000 0.250 61 T C 1.552 176.229 174.700 -0.037 0.000 1.060 61 T CA 0.578 62.686 62.100 0.013 0.000 1.040 61 T CB 0.456 69.337 68.868 0.022 0.000 0.971 61 T HN 0.335 nan 8.240 nan 0.000 0.497 62 G N 1.269 110.013 108.800 -0.093 0.000 2.179 62 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 62 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 62 G C -0.090 174.671 174.900 -0.232 0.000 0.977 62 G CA 0.174 45.178 45.100 -0.160 0.000 0.641 62 G HN 0.698 nan 8.290 nan 0.000 0.533 63 Q N -0.784 118.918 119.800 -0.163 0.000 2.354 63 Q HA 0.574 4.914 4.340 0.000 0.000 0.244 63 Q C -0.556 175.299 176.000 -0.242 0.000 0.969 63 Q CA -0.220 55.519 55.803 -0.106 0.000 0.885 63 Q CB 0.720 29.441 28.738 -0.029 0.000 1.241 63 Q HN 0.414 nan 8.270 nan 0.000 0.461 64 Y N 0.492 120.768 120.300 -0.041 0.000 2.387 64 Y HA 0.279 4.829 4.550 0.000 0.000 0.336 64 Y C -0.136 175.730 175.900 -0.058 0.000 1.067 64 Y CA -0.940 57.139 58.100 -0.034 0.000 1.114 64 Y CB 1.017 39.460 38.460 -0.029 0.000 1.208 64 Y HN 0.498 nan 8.280 nan 0.000 0.458 65 L N 3.108 124.396 121.223 0.108 0.000 2.456 65 L HA 0.580 4.920 4.340 0.000 0.000 0.272 65 L C -0.269 176.683 176.870 0.137 0.000 1.189 65 L CA 0.346 55.200 54.840 0.024 0.000 0.846 65 L CB -0.015 41.990 42.059 -0.091 0.000 1.111 65 L HN 0.734 nan 8.230 nan 0.000 0.475 66 A N 6.164 128.939 122.820 -0.076 0.000 2.587 66 A HA 0.730 5.051 4.320 0.000 0.000 0.293 66 A C -1.196 176.390 177.584 0.003 0.000 1.087 66 A CA -0.675 51.268 52.037 -0.158 0.000 0.692 66 A CB 1.414 19.891 19.000 -0.873 0.000 1.291 66 A HN 0.776 nan 8.150 nan 0.000 0.407 67 M N 2.232 121.950 119.600 0.196 0.000 2.259 67 M HA 0.453 4.933 4.480 0.000 0.000 0.304 67 M C -1.120 175.424 176.300 0.407 0.000 1.019 67 M CA -0.578 54.921 55.300 0.331 0.000 0.922 67 M CB 1.398 34.239 32.600 0.400 0.000 1.600 67 M HN 0.956 nan 8.290 nan 0.000 0.433 68 D N 2.036 122.695 120.400 0.432 0.000 2.478 68 D HA 0.221 4.861 4.640 0.000 0.000 0.269 68 D C 0.963 177.436 176.300 0.287 0.000 1.232 68 D CA -0.007 54.214 54.000 0.367 0.000 1.059 68 D CB 0.276 41.197 40.800 0.201 0.000 1.104 68 D HN 0.690 nan 8.370 nan 0.000 0.566 69 T N -4.001 110.704 114.554 0.253 0.000 3.051 69 T HA -0.082 4.268 4.350 0.000 0.000 0.269 69 T C 0.686 175.508 174.700 0.204 0.000 1.127 69 T CA 0.718 62.971 62.100 0.255 0.000 1.107 69 T CB -0.254 68.752 68.868 0.229 0.000 0.898 69 T HN 0.351 nan 8.240 nan 0.000 0.517 70 D N 0.947 121.395 120.400 0.081 0.000 2.349 70 D HA 0.235 4.876 4.640 0.000 0.000 0.214 70 D C 1.544 177.627 176.300 -0.361 0.000 1.063 70 D CA 0.659 54.636 54.000 -0.039 0.000 0.847 70 D CB 0.304 41.078 40.800 -0.043 0.000 0.933 70 D HN 0.607 nan 8.370 nan 0.000 0.513 71 G N 1.144 109.729 108.800 -0.358 0.000 2.132 71 G HA2 -0.262 3.699 3.960 0.000 0.000 0.234 71 G HA3 -0.262 3.699 3.960 0.000 0.000 0.234 71 G C -0.012 174.724 174.900 -0.275 0.000 0.989 71 G CA -0.170 44.542 45.100 -0.648 0.000 0.676 71 G HN 0.192 nan 8.290 nan 0.000 0.522 72 L N 0.501 121.673 121.223 -0.085 0.000 2.307 72 L HA 0.666 5.006 4.340 0.000 0.000 0.282 72 L C 0.962 177.919 176.870 0.145 0.000 1.051 72 L CA -0.682 54.158 54.840 -0.000 0.000 0.804 72 L CB 1.436 43.493 42.059 -0.002 0.000 1.197 72 L HN 0.142 nan 8.230 nan 0.000 0.431 73 L N 3.830 125.125 121.223 0.121 0.000 2.418 73 L HA 0.423 4.763 4.340 0.000 0.000 0.265 73 L C -0.712 176.301 176.870 0.237 0.000 1.143 73 L CA -0.391 54.542 54.840 0.156 0.000 0.809 73 L CB 0.509 42.603 42.059 0.057 0.000 1.124 73 L HN 0.615 nan 8.230 nan 0.000 0.456 74 Y N -0.470 119.869 120.300 0.064 0.000 2.656 74 Y HA 0.698 5.248 4.550 0.000 0.000 0.334 74 Y C -0.340 175.598 175.900 0.064 0.000 1.179 74 Y CA -1.483 56.646 58.100 0.048 0.000 1.050 74 Y CB 1.071 39.558 38.460 0.046 0.000 1.308 74 Y HN 0.480 nan 8.280 nan 0.000 0.456 75 G N 1.160 110.032 108.800 0.119 0.000 2.320 75 G HA2 0.439 4.399 3.960 0.000 0.000 0.300 75 G HA3 0.439 4.399 3.960 0.000 0.000 0.300 75 G C -1.007 173.959 174.900 0.110 0.000 1.126 75 G CA -0.505 44.609 45.100 0.023 0.000 0.896 75 G HN 0.699 nan 8.290 nan 0.000 0.436 76 S N 1.238 116.937 115.700 -0.002 0.000 2.508 76 S HA 0.210 4.680 4.470 0.000 0.000 0.284 76 S C 1.224 175.926 174.600 0.169 0.000 1.192 76 S CA -0.676 57.605 58.200 0.135 0.000 1.070 76 S CB 1.291 64.515 63.200 0.040 0.000 1.004 76 S HN 0.555 nan 8.310 nan 0.000 0.493 77 Q N 1.762 121.660 119.800 0.163 0.000 2.291 77 Q HA 0.022 4.362 4.340 0.000 0.000 0.205 77 Q C 0.861 176.951 176.000 0.150 0.000 0.970 77 Q CA 0.889 56.769 55.803 0.129 0.000 0.876 77 Q CB -0.279 28.515 28.738 0.093 0.000 0.935 77 Q HN 0.877 nan 8.270 nan 0.000 0.455 78 T N -1.686 112.941 114.554 0.122 0.000 2.906 78 T HA 0.520 4.870 4.350 0.000 0.000 0.295 78 T C -2.894 171.700 174.700 -0.177 0.000 1.075 78 T CA -2.193 59.919 62.100 0.019 0.000 1.005 78 T CB 2.904 71.762 68.868 -0.017 0.000 1.136 78 T HN -0.180 nan 8.240 nan 0.000 0.498 79 P HA 0.330 nan 4.420 nan 0.000 0.291 79 P C -1.275 175.786 177.300 -0.398 0.000 1.340 79 P CA -0.300 62.214 63.100 -0.976 0.000 0.799 79 P CB 0.353 30.927 31.700 -1.877 0.000 0.917 80 N N 1.482 120.093 118.700 -0.147 0.000 3.283 80 N HA 0.150 4.891 4.740 0.000 0.000 0.338 80 N C 1.059 176.578 175.510 0.016 0.000 1.517 80 N CA -0.898 52.128 53.050 -0.039 0.000 0.733 80 N CB 0.220 38.694 38.487 -0.022 0.000 1.797 80 N HN 0.236 nan 8.380 nan 0.000 0.637 81 E N -0.712 119.479 120.200 -0.015 0.000 2.209 81 E HA -0.216 4.134 4.350 0.000 0.000 0.196 81 E C 0.435 176.974 176.600 -0.102 0.000 0.993 81 E CA 1.286 57.648 56.400 -0.063 0.000 0.819 81 E CB -0.394 29.263 29.700 -0.072 0.000 0.745 81 E HN 0.658 nan 8.360 nan 0.000 0.477 82 E N -0.093 120.080 120.200 -0.045 0.000 2.482 82 E HA -0.032 4.319 4.350 0.000 0.000 0.196 82 E C 1.163 177.676 176.600 -0.144 0.000 1.047 82 E CA 0.576 56.952 56.400 -0.039 0.000 0.869 82 E CB 0.150 29.922 29.700 0.119 0.000 0.836 82 E HN 0.404 nan 8.360 nan 0.000 0.520 83 C N 0.660 119.898 119.300 -0.105 0.000 2.906 83 C HA 0.282 4.743 4.460 0.000 0.000 0.274 83 C C 0.926 175.824 174.990 -0.153 0.000 1.257 83 C CA -0.551 58.461 59.018 -0.010 0.000 1.695 83 C CB -0.766 27.083 27.740 0.183 0.000 1.958 83 C HN 0.209 nan 8.230 nan 0.000 0.619 84 L N 1.145 122.108 121.223 -0.434 0.000 2.292 84 L HA 0.510 4.850 4.340 0.000 0.000 0.284 84 L C -0.736 175.701 176.870 -0.722 0.000 1.065 84 L CA 0.089 54.623 54.840 -0.510 0.000 0.806 84 L CB 0.758 42.564 42.059 -0.421 0.000 1.175 84 L HN 0.139 nan 8.230 nan 0.000 0.431 85 F N 2.822 122.728 119.950 -0.073 0.000 2.551 85 F HA 0.464 4.991 4.527 0.000 0.000 0.316 85 F C -0.221 175.605 175.800 0.043 0.000 1.089 85 F CA -0.719 57.301 58.000 0.033 0.000 0.915 85 F CB 1.643 40.728 39.000 0.141 0.000 1.186 85 F HN 0.137 nan 8.300 nan 0.000 0.456 86 L N 2.455 123.797 121.223 0.200 0.000 2.283 86 L HA 0.314 4.654 4.340 0.000 0.000 0.287 86 L C 0.077 177.011 176.870 0.107 0.000 1.073 86 L CA -0.210 54.701 54.840 0.119 0.000 0.822 86 L CB 0.759 42.864 42.059 0.076 0.000 1.186 86 L HN 0.649 nan 8.230 nan 0.000 0.436 87 E N 5.071 125.307 120.200 0.059 0.000 2.130 87 E HA 0.297 4.647 4.350 0.000 0.000 0.284 87 E C -0.819 175.697 176.600 -0.140 0.000 1.018 87 E CA -0.714 55.601 56.400 -0.142 0.000 0.817 87 E CB 0.673 30.406 29.700 0.054 0.000 1.078 87 E HN 0.421 nan 8.360 nan 0.000 0.396 88 R N 3.265 123.660 120.500 -0.175 0.000 2.795 88 R HA 0.374 4.714 4.340 0.000 0.000 0.275 88 R C -0.750 175.525 176.300 -0.041 0.000 0.981 88 R CA -1.162 54.895 56.100 -0.072 0.000 0.917 88 R CB 1.180 31.506 30.300 0.043 0.000 1.202 88 R HN 0.541 nan 8.270 nan 0.000 0.469 89 L N 1.403 122.616 121.223 -0.017 0.000 2.417 89 L HA 0.270 4.610 4.340 0.000 0.000 0.268 89 L C -0.174 176.754 176.870 0.096 0.000 1.158 89 L CA 0.404 55.258 54.840 0.024 0.000 0.819 89 L CB 0.550 42.612 42.059 0.005 0.000 1.112 89 L HN 0.605 nan 8.230 nan 0.000 0.458 90 E N 2.443 122.729 120.200 0.144 0.000 2.314 90 E HA 0.322 4.673 4.350 0.000 0.000 0.272 90 E C -0.749 175.983 176.600 0.220 0.000 0.884 90 E CA -0.300 56.217 56.400 0.195 0.000 0.753 90 E CB 1.159 30.998 29.700 0.232 0.000 1.213 90 E HN 0.600 nan 8.360 nan 0.000 0.432 91 E N 2.738 123.044 120.200 0.177 0.000 2.539 91 E HA -0.337 4.013 4.350 0.000 0.000 0.253 91 E C -0.643 176.042 176.600 0.143 0.000 1.145 91 E CA 0.795 57.295 56.400 0.166 0.000 0.738 91 E CB -1.664 28.181 29.700 0.241 0.000 1.308 91 E HN 0.803 nan 8.360 nan 0.000 0.409 92 N N -2.081 116.684 118.700 0.110 0.000 2.714 92 N HA -0.279 4.461 4.740 0.000 0.000 0.250 92 N C 0.317 175.895 175.510 0.113 0.000 1.117 92 N CA 1.636 54.734 53.050 0.081 0.000 0.719 92 N CB -0.835 37.682 38.487 0.051 0.000 1.081 92 N HN 0.652 nan 8.380 nan 0.000 0.557 93 H N -2.825 116.223 119.070 -0.038 0.000 2.040 93 H HA 0.242 4.798 4.556 0.000 0.000 0.152 93 H C -0.453 174.768 175.328 -0.179 0.000 0.955 93 H CA 0.231 56.176 56.048 -0.170 0.000 0.849 93 H CB 0.240 29.792 29.762 -0.349 0.000 0.800 93 H HN 0.145 nan 8.280 nan 0.000 0.375 94 Y N 1.092 121.376 120.300 -0.027 0.000 2.334 94 Y HA 0.399 4.949 4.550 0.000 0.000 0.325 94 Y C 0.184 176.076 175.900 -0.014 0.000 1.308 94 Y CA -0.535 57.529 58.100 -0.060 0.000 1.389 94 Y CB 0.536 39.020 38.460 0.039 0.000 1.328 94 Y HN 0.192 nan 8.280 nan 0.000 0.532 95 N N -0.107 118.728 118.700 0.226 0.000 2.399 95 N HA 0.446 5.187 4.740 0.000 0.000 0.295 95 N C -0.904 174.644 175.510 0.064 0.000 1.048 95 N CA -0.600 52.486 53.050 0.060 0.000 0.886 95 N CB 1.493 40.023 38.487 0.070 0.000 1.185 95 N HN 0.632 nan 8.380 nan 0.000 0.487 96 T N -1.534 112.948 114.554 -0.119 0.000 2.924 96 T HA 0.631 4.981 4.350 0.000 0.000 0.291 96 T C -1.178 173.325 174.700 -0.329 0.000 1.045 96 T CA -0.621 61.499 62.100 0.034 0.000 1.015 96 T CB 0.970 69.980 68.868 0.236 0.000 1.103 96 T HN 0.278 nan 8.240 nan 0.000 0.496 97 Y N 0.349 120.798 120.300 0.248 0.000 2.327 97 Y HA 0.558 5.108 4.550 0.000 0.000 0.325 97 Y C -0.200 175.846 175.900 0.244 0.000 0.999 97 Y CA -1.099 57.092 58.100 0.152 0.000 1.195 97 Y CB 1.273 39.645 38.460 -0.147 0.000 1.132 97 Y HN 0.582 nan 8.280 nan 0.000 0.455 98 I N 2.192 122.908 120.570 0.243 0.000 2.392 98 I HA 0.210 4.380 4.170 0.000 0.000 0.295 98 I C 0.430 176.682 176.117 0.226 0.000 0.985 98 I CA -0.772 60.545 61.300 0.029 0.000 1.221 98 I CB 1.633 39.476 38.000 -0.261 0.000 1.366 98 I HN 0.537 nan 8.210 nan 0.000 0.467 99 S N 5.831 121.670 115.700 0.232 0.000 2.546 99 S HA -0.051 4.420 4.470 0.000 0.000 0.290 99 S C 1.219 175.754 174.600 -0.107 0.000 1.262 99 S CA 0.008 58.230 58.200 0.036 0.000 1.083 99 S CB 0.315 63.664 63.200 0.248 0.000 0.859 99 S HN 0.757 nan 8.310 nan 0.000 0.495 100 K N 4.720 124.969 120.400 -0.252 0.000 2.026 100 K HA -0.145 4.176 4.320 0.000 0.000 0.208 100 K C 2.119 178.589 176.600 -0.218 0.000 1.048 100 K CA 1.619 57.790 56.287 -0.194 0.000 0.929 100 K CB -0.268 32.103 32.500 -0.215 0.000 0.713 100 K HN 0.730 nan 8.250 nan 0.000 0.439 101 K N -0.333 119.895 120.400 -0.286 0.000 2.113 101 K HA -0.171 4.149 4.320 0.000 0.000 0.208 101 K C 0.692 176.944 176.600 -0.580 0.000 1.047 101 K CA 1.481 57.518 56.287 -0.416 0.000 0.928 101 K CB -0.000 32.212 32.500 -0.478 0.000 0.716 101 K HN 0.374 nan 8.250 nan 0.000 0.446 102 H N -1.100 117.858 119.070 -0.186 0.000 2.472 102 H HA 0.246 4.802 4.556 0.000 0.000 0.287 102 H C 0.878 176.014 175.328 -0.320 0.000 1.112 102 H CA 0.349 56.196 56.048 -0.336 0.000 1.021 102 H CB 0.871 30.374 29.762 -0.431 0.000 1.635 102 H HN 0.267 nan 8.280 nan 0.000 0.559 103 A N 0.747 123.471 122.820 -0.159 0.000 1.972 103 A HA -0.182 4.138 4.320 0.000 0.000 0.219 103 A C 2.201 179.702 177.584 -0.137 0.000 1.169 103 A CA 1.432 53.388 52.037 -0.135 0.000 0.635 103 A CB 0.001 18.941 19.000 -0.100 0.000 0.810 103 A HN 0.212 nan 8.150 nan 0.000 0.446 104 E N 0.039 120.147 120.200 -0.153 0.000 2.418 104 E HA -0.035 4.315 4.350 0.000 0.000 0.197 104 E C 1.424 177.939 176.600 -0.142 0.000 1.026 104 E CA 0.970 57.298 56.400 -0.120 0.000 0.862 104 E CB -0.101 29.530 29.700 -0.114 0.000 0.799 104 E HN 0.658 nan 8.360 nan 0.000 0.518 105 K N -0.188 120.053 120.400 -0.265 0.000 2.358 105 K HA 0.140 4.461 4.320 0.000 0.000 0.197 105 K C -0.181 176.364 176.600 -0.092 0.000 1.025 105 K CA 0.134 56.237 56.287 -0.306 0.000 1.104 105 K CB 0.345 32.289 32.500 -0.927 0.000 0.855 105 K HN -0.061 nan 8.250 nan 0.000 0.531 106 N N 0.791 119.431 118.700 -0.100 0.000 2.714 106 N HA -0.163 4.577 4.740 0.000 0.000 0.253 106 N C -1.647 173.872 175.510 0.015 0.000 1.024 106 N CA 0.753 53.721 53.050 -0.136 0.000 0.726 106 N CB -1.124 37.400 38.487 0.061 0.000 0.908 106 N HN 0.253 nan 8.380 nan 0.000 0.542 107 W N 0.811 121.985 121.300 -0.210 0.000 2.332 107 W HA 0.467 5.128 4.660 0.000 0.000 0.306 107 W C 0.455 176.899 176.519 -0.125 0.000 1.149 107 W CA -0.605 56.700 57.345 -0.066 0.000 1.271 107 W CB -0.365 29.097 29.460 0.004 0.000 1.243 107 W HN 0.009 nan 8.180 nan 0.000 0.459 108 F N 1.310 121.392 119.950 0.219 0.000 2.440 108 F HA 0.466 4.993 4.527 0.000 0.000 0.328 108 F C 0.471 176.356 175.800 0.141 0.000 1.070 108 F CA -1.299 56.799 58.000 0.163 0.000 1.011 108 F CB 0.551 39.588 39.000 0.062 0.000 1.226 108 F HN -0.280 nan 8.300 nan 0.000 0.491 109 V N 1.548 121.675 119.914 0.356 0.000 2.508 109 V HA 0.603 4.723 4.120 0.000 0.000 0.281 109 V C 0.381 176.648 176.094 0.288 0.000 1.041 109 V CA 0.039 62.426 62.300 0.144 0.000 1.016 109 V CB 0.410 32.123 31.823 -0.184 0.000 0.984 109 V HN 0.888 nan 8.190 nan 0.000 0.478 110 G N 4.436 113.366 108.800 0.216 0.000 2.720 110 G HA2 0.672 4.632 3.960 0.000 0.000 0.295 110 G HA3 0.672 4.632 3.960 0.000 0.000 0.295 110 G C -1.746 173.210 174.900 0.093 0.000 1.437 110 G CA -0.722 44.500 45.100 0.202 0.000 0.886 110 G HN 0.565 nan 8.290 nan 0.000 0.509 111 L N 1.041 122.260 121.223 -0.007 0.000 2.362 111 L HA 0.491 4.831 4.340 0.000 0.000 0.275 111 L C 0.346 177.128 176.870 -0.146 0.000 0.998 111 L CA -0.958 53.832 54.840 -0.082 0.000 0.820 111 L CB 2.411 44.412 42.059 -0.095 0.000 1.270 111 L HN 0.432 nan 8.230 nan 0.000 0.415 112 K N 1.379 121.694 120.400 -0.142 0.000 2.132 112 K HA 0.180 4.500 4.320 0.000 0.000 0.240 112 K C 0.645 177.176 176.600 -0.116 0.000 1.036 112 K CA -0.410 55.800 56.287 -0.128 0.000 0.888 112 K CB 0.926 33.361 32.500 -0.109 0.000 1.071 112 K HN 0.399 nan 8.250 nan 0.000 0.502 113 K N 0.905 121.262 120.400 -0.071 0.000 2.147 113 K HA -0.164 4.156 4.320 0.000 0.000 0.205 113 K C 1.332 177.975 176.600 0.073 0.000 1.049 113 K CA 1.790 58.074 56.287 -0.005 0.000 0.936 113 K CB -0.141 32.343 32.500 -0.026 0.000 0.722 113 K HN 0.505 nan 8.250 nan 0.000 0.446 114 N N -0.784 117.903 118.700 -0.021 0.000 2.461 114 N HA 0.013 4.753 4.740 0.000 0.000 0.188 114 N C 0.909 176.312 175.510 -0.179 0.000 1.134 114 N CA 0.883 53.919 53.050 -0.024 0.000 0.878 114 N CB 0.534 38.997 38.487 -0.040 0.000 0.972 114 N HN 0.183 nan 8.380 nan 0.000 0.456 115 G N -0.766 107.748 108.800 -0.476 0.000 2.175 115 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 115 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 115 G C 0.100 174.755 174.900 -0.408 0.000 0.982 115 G CA 0.367 44.896 45.100 -0.952 0.000 0.641 115 G HN 0.861 nan 8.290 nan 0.000 0.527 116 S N -0.738 114.820 115.700 -0.236 0.000 2.632 116 S HA 0.631 5.101 4.470 0.000 0.000 0.271 116 S C 0.773 175.301 174.600 -0.120 0.000 1.260 116 S CA -0.166 57.950 58.200 -0.141 0.000 1.010 116 S CB 1.726 64.868 63.200 -0.097 0.000 0.965 116 S HN 0.814 nan 8.310 nan 0.000 0.534 117 C N 2.306 121.558 119.300 -0.079 0.000 2.676 117 C HA 0.357 4.817 4.460 0.000 0.000 0.416 117 C C 1.118 176.072 174.990 -0.061 0.000 1.299 117 C CA -0.413 58.572 59.018 -0.055 0.000 2.048 117 C CB -0.515 27.207 27.740 -0.031 0.000 2.713 117 C HN 0.827 nan 8.230 nan 0.000 0.624 118 K N 1.440 121.809 120.400 -0.052 0.000 2.098 118 K HA 0.400 4.720 4.320 0.000 0.000 0.257 118 K C 0.015 176.568 176.600 -0.079 0.000 0.999 118 K CA -0.328 55.918 56.287 -0.070 0.000 0.924 118 K CB 0.726 33.183 32.500 -0.071 0.000 1.028 118 K HN 0.623 nan 8.250 nan 0.000 0.466 119 R N 0.194 120.620 120.500 -0.122 0.000 2.404 119 R HA 0.125 4.465 4.340 0.000 0.000 0.291 119 R C 1.364 177.487 176.300 -0.294 0.000 1.025 119 R CA -0.319 55.661 56.100 -0.201 0.000 0.991 119 R CB 0.975 31.146 30.300 -0.215 0.000 1.053 119 R HN 0.897 nan 8.270 nan 0.000 0.479 120 G N 3.114 111.618 108.800 -0.493 0.000 2.513 120 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 120 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 120 G C -1.008 173.381 174.900 -0.852 0.000 1.160 120 G CA 0.738 45.399 45.100 -0.731 0.000 0.767 120 G HN 0.472 nan 8.290 nan 0.000 0.571 121 P HA 0.019 nan 4.420 nan 0.000 0.226 121 P C 1.536 178.801 177.300 -0.058 0.000 1.153 121 P CA 0.620 63.547 63.100 -0.288 0.000 0.777 121 P CB 0.234 31.822 31.700 -0.188 0.000 0.794 122 R N -0.806 119.627 120.500 -0.112 0.000 2.359 122 R HA 0.174 4.514 4.340 0.000 0.000 0.231 122 R C 0.786 177.059 176.300 -0.046 0.000 0.913 122 R CA 0.416 56.492 56.100 -0.039 0.000 1.075 122 R CB -0.919 29.337 30.300 -0.073 0.000 1.087 122 R HN 0.270 nan 8.270 nan 0.000 0.515 123 T N -0.541 114.013 114.554 -0.001 0.000 2.925 123 T HA 0.602 4.952 4.350 0.000 0.000 0.285 123 T C -0.353 174.422 174.700 0.124 0.000 1.021 123 T CA -0.646 61.441 62.100 -0.021 0.000 1.042 123 T CB 1.724 70.684 68.868 0.154 0.000 1.037 123 T HN 0.474 nan 8.240 nan 0.000 0.481 124 H N -1.860 117.229 119.070 0.032 0.000 3.005 124 H HA 0.402 4.958 4.556 0.000 0.000 0.311 124 H C -1.829 173.413 175.328 -0.144 0.000 1.366 124 H CA -1.273 54.829 56.048 0.091 0.000 1.210 124 H CB -0.515 29.335 29.762 0.147 0.000 1.894 124 H HN 0.563 nan 8.280 nan 0.000 0.520 125 Y N 1.117 121.548 120.300 0.218 0.000 2.903 125 Y HA 0.252 4.802 4.550 0.000 0.000 0.338 125 Y C 2.008 177.996 175.900 0.147 0.000 1.265 125 Y CA 2.704 60.842 58.100 0.064 0.000 1.532 125 Y CB 0.230 38.795 38.460 0.174 0.000 1.293 125 Y HN 1.196 nan 8.280 nan 0.000 0.609 126 G N 1.281 110.198 108.800 0.194 0.000 2.259 126 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 126 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 126 G C 0.086 174.999 174.900 0.021 0.000 1.001 126 G CA -0.213 44.968 45.100 0.135 0.000 0.627 126 G HN 0.545 nan 8.290 nan 0.000 0.501 127 Q N 0.385 120.120 119.800 -0.108 0.000 2.299 127 Q HA 0.483 4.824 4.340 0.000 0.000 0.246 127 Q C 0.887 176.744 176.000 -0.239 0.000 0.935 127 Q CA -0.485 55.190 55.803 -0.214 0.000 0.887 127 Q CB 0.933 29.440 28.738 -0.385 0.000 1.223 127 Q HN 0.066 nan 8.270 nan 0.000 0.439 128 K N 1.015 121.279 120.400 -0.227 0.000 2.305 128 K HA -0.009 4.311 4.320 0.000 0.000 0.199 128 K C 1.682 178.074 176.600 -0.347 0.000 1.047 128 K CA 0.770 56.885 56.287 -0.287 0.000 0.976 128 K CB -0.152 32.207 32.500 -0.235 0.000 0.765 128 K HN 0.676 nan 8.250 nan 0.000 0.474 129 A N 2.073 124.715 122.820 -0.297 0.000 1.978 129 A HA -0.140 4.181 4.320 0.000 0.000 0.220 129 A C 2.026 179.427 177.584 -0.304 0.000 1.170 129 A CA 1.414 53.277 52.037 -0.290 0.000 0.636 129 A CB -0.721 18.150 19.000 -0.215 0.000 0.810 129 A HN 0.460 nan 8.150 nan 0.000 0.448 130 I N -3.187 117.202 120.570 -0.301 0.000 3.793 130 I HA 0.289 4.459 4.170 0.000 0.000 0.315 130 I C -0.206 175.850 176.117 -0.102 0.000 1.275 130 I CA -0.126 61.070 61.300 -0.173 0.000 1.214 130 I CB -0.088 37.622 38.000 -0.482 0.000 1.018 130 I HN 0.000 nan 8.210 nan 0.000 0.439 131 L N 2.096 123.089 121.223 -0.382 0.000 2.260 131 L HA 0.457 4.797 4.340 0.000 0.000 0.289 131 L C -0.914 175.655 176.870 -0.501 0.000 1.057 131 L CA -0.171 54.424 54.840 -0.409 0.000 0.811 131 L CB 0.584 42.143 42.059 -0.834 0.000 1.184 131 L HN 0.034 nan 8.230 nan 0.000 0.429 132 F N 3.387 123.371 119.950 0.056 0.000 2.579 132 F HA 0.639 5.166 4.527 0.000 0.000 0.324 132 F C -0.134 175.850 175.800 0.307 0.000 1.058 132 F CA -0.656 57.448 58.000 0.173 0.000 0.944 132 F CB 1.941 41.088 39.000 0.245 0.000 1.245 132 F HN 0.170 nan 8.300 nan 0.000 0.477 133 L N 3.805 125.326 121.223 0.498 0.000 2.409 133 L HA 0.435 4.776 4.340 0.000 0.000 0.272 133 L C -2.561 174.505 176.870 0.326 0.000 0.980 133 L CA -1.962 53.084 54.840 0.344 0.000 0.826 133 L CB 2.627 44.862 42.059 0.293 0.000 1.268 133 L HN 0.279 nan 8.230 nan 0.000 0.407 134 P HA 0.212 nan 4.420 nan 0.000 0.280 134 P C -1.026 176.365 177.300 0.152 0.000 1.300 134 P CA -0.094 63.130 63.100 0.207 0.000 0.785 134 P CB 0.662 32.463 31.700 0.168 0.000 0.874 135 L N 6.330 127.659 121.223 0.178 0.000 2.322 135 L HA 0.474 4.815 4.340 0.000 0.000 0.279 135 L C -2.156 174.760 176.870 0.076 0.000 1.036 135 L CA -2.813 52.098 54.840 0.119 0.000 0.807 135 L CB 1.434 43.586 42.059 0.155 0.000 1.226 135 L HN 0.088 nan 8.230 nan 0.000 0.433 136 P HA 0.016 nan 4.420 nan 0.000 0.269 136 P C -0.655 176.642 177.300 -0.005 0.000 1.215 136 P CA -0.333 62.777 63.100 0.017 0.000 0.780 136 P CB 0.626 32.329 31.700 0.005 0.000 0.898 137 V N 0.087 119.992 119.914 -0.015 0.000 2.732 137 V HA 0.314 4.435 4.120 0.000 0.000 0.297 137 V C 0.776 176.840 176.094 -0.050 0.000 1.060 137 V CA -0.583 61.690 62.300 -0.045 0.000 1.038 137 V CB 0.790 32.588 31.823 -0.041 0.000 1.003 137 V HN 0.606 nan 8.190 nan 0.000 0.481 138 S N 2.912 118.569 115.700 -0.072 0.000 2.564 138 S HA 0.285 4.755 4.470 0.000 0.000 0.263 138 S C 0.367 174.940 174.600 -0.044 0.000 1.378 138 S CA 0.614 58.777 58.200 -0.062 0.000 0.996 138 S CB 0.088 63.242 63.200 -0.076 0.000 0.881 138 S HN 1.226 nan 8.310 nan 0.000 0.555 139 S N 0.000 115.678 115.700 -0.037 0.000 2.498 139 S HA 0.000 4.470 4.470 0.000 0.000 0.327 139 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 139 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517