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 2x9s_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.204 176.300 -0.161 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 K N 1.373 121.599 120.400 -0.290 0.000 2.987 2 K HA 0.254 4.574 4.320 0.000 0.000 0.224 2 K C -1.336 174.622 176.600 -1.070 0.000 1.209 2 K CA -0.212 55.759 56.287 -0.527 0.000 0.971 2 K CB 1.357 33.600 32.500 -0.429 0.000 1.252 2 K HN 0.601 nan 8.250 nan 0.000 0.580 3 T N 2.397 116.594 114.554 -0.594 0.000 4.309 3 T HA 0.028 4.378 4.350 0.000 0.000 0.242 3 T C 0.008 174.528 174.700 -0.300 0.000 1.142 3 T CA -0.344 61.484 62.100 -0.453 0.000 1.042 3 T CB -0.747 68.014 68.868 -0.177 0.000 1.366 3 T HN 0.262 nan 8.240 nan 0.000 0.942 4 Y N 0.157 120.448 120.300 -0.016 0.000 2.873 4 Y HA 0.212 4.762 4.550 0.000 0.000 0.339 4 Y C 0.615 176.502 175.900 -0.022 0.000 1.109 4 Y CA -1.272 56.820 58.100 -0.013 0.000 1.995 4 Y CB -1.701 36.755 38.460 -0.006 0.000 2.087 4 Y HN 0.175 nan 8.280 nan 0.000 0.400 5 V N 5.921 125.903 119.914 0.112 0.000 2.368 5 V HA 0.325 4.445 4.120 0.000 0.000 0.266 5 V C -1.684 174.435 176.094 0.042 0.000 1.045 5 V CA -2.278 60.060 62.300 0.064 0.000 0.899 5 V CB 0.694 32.526 31.823 0.015 0.000 1.006 5 V HN 0.527 nan 8.190 nan 0.000 0.470 6 P HA 0.268 nan 4.420 nan 0.000 0.276 6 P C -0.509 176.799 177.300 0.014 0.000 1.235 6 P CA -0.292 62.822 63.100 0.024 0.000 0.772 6 P CB 0.878 32.589 31.700 0.018 0.000 0.871 7 K N 1.374 121.784 120.400 0.017 0.000 2.136 7 K HA 0.113 4.433 4.320 0.000 0.000 0.237 7 K C 0.641 177.252 176.600 0.019 0.000 1.048 7 K CA -0.583 55.712 56.287 0.015 0.000 0.880 7 K CB 0.168 32.678 32.500 0.016 0.000 1.105 7 K HN 0.435 nan 8.250 nan 0.000 0.507 8 Q N 1.270 121.083 119.800 0.022 0.000 2.275 8 Q HA -0.025 4.315 4.340 0.000 0.000 0.293 8 Q C -0.035 175.988 176.000 0.040 0.000 1.129 8 Q CA -0.153 55.668 55.803 0.031 0.000 0.971 8 Q CB -0.117 28.641 28.738 0.034 0.000 1.098 8 Q HN 0.227 nan 8.270 nan 0.000 0.386 9 V N 2.131 122.072 119.914 0.046 0.000 3.681 9 V HA -0.052 4.068 4.120 0.000 0.000 0.298 9 V C 0.407 176.545 176.094 0.074 0.000 1.097 9 V CA 0.126 62.459 62.300 0.056 0.000 1.125 9 V CB 0.818 32.678 31.823 0.061 0.000 1.140 9 V HN 0.712 nan 8.190 nan 0.000 0.476 10 E N 2.247 122.498 120.200 0.085 0.000 2.267 10 E HA 0.367 4.717 4.350 0.000 0.000 0.248 10 E C -2.486 174.200 176.600 0.144 0.000 0.899 10 E CA -2.329 54.132 56.400 0.102 0.000 0.764 10 E CB 0.747 30.494 29.700 0.079 0.000 1.227 10 E HN 0.505 nan 8.360 nan 0.000 0.421 11 P HA -0.136 nan 4.420 nan 0.000 0.255 11 P C -0.547 176.926 177.300 0.289 0.000 1.141 11 P CA 0.271 63.542 63.100 0.285 0.000 0.767 11 P CB 0.307 32.215 31.700 0.347 0.000 0.726 12 R N 3.286 123.929 120.500 0.240 0.000 2.297 12 R HA 0.355 4.695 4.340 0.000 0.000 0.308 12 R C -0.971 175.456 176.300 0.213 0.000 1.029 12 R CA -0.338 55.900 56.100 0.230 0.000 0.929 12 R CB 0.462 30.865 30.300 0.172 0.000 1.046 12 R HN 0.390 nan 8.270 nan 0.000 0.461 13 W N 4.411 125.754 121.300 0.071 0.000 2.376 13 W HA 0.414 5.074 4.660 0.000 0.000 0.312 13 W C -0.854 175.683 176.519 0.031 0.000 1.060 13 W CA -0.401 56.975 57.345 0.052 0.000 1.221 13 W CB 1.682 31.125 29.460 -0.028 0.000 1.281 13 W HN 0.178 nan 8.180 nan 0.000 0.456 14 V N 5.741 125.740 119.914 0.141 0.000 2.581 14 V HA 0.442 4.562 4.120 0.000 0.000 0.303 14 V C -0.487 175.633 176.094 0.044 0.000 1.041 14 V CA -1.202 61.143 62.300 0.075 0.000 0.907 14 V CB 1.743 33.571 31.823 0.007 0.000 0.994 14 V HN 0.310 nan 8.190 nan 0.000 0.442 15 L N 6.262 127.508 121.223 0.037 0.000 2.329 15 L HA 0.739 5.079 4.340 0.000 0.000 0.279 15 L C -0.921 175.959 176.870 0.016 0.000 1.014 15 L CA -0.417 54.429 54.840 0.009 0.000 0.814 15 L CB 1.366 43.444 42.059 0.032 0.000 1.257 15 L HN 0.799 nan 8.230 nan 0.000 0.424 16 I N 4.052 124.630 120.570 0.013 0.000 2.710 16 I HA 0.305 4.475 4.170 0.000 0.000 0.290 16 I C -1.853 174.281 176.117 0.029 0.000 1.318 16 I CA -0.198 61.111 61.300 0.015 0.000 1.045 16 I CB 2.233 40.228 38.000 -0.008 0.000 1.307 16 I HN 0.654 nan 8.210 nan 0.000 0.424 17 D N 6.238 126.658 120.400 0.034 0.000 2.772 17 D HA 0.381 5.021 4.640 0.000 0.000 0.326 17 D C -0.065 176.254 176.300 0.031 0.000 1.207 17 D CA -0.131 53.894 54.000 0.042 0.000 0.777 17 D CB 1.224 42.058 40.800 0.056 0.000 1.169 17 D HN 0.550 nan 8.370 nan 0.000 0.506 18 A N 2.335 125.168 122.820 0.022 0.000 3.033 18 A HA 0.159 4.479 4.320 0.000 0.000 0.250 18 A C 1.659 179.256 177.584 0.022 0.000 1.633 18 A CA 0.099 52.147 52.037 0.018 0.000 1.290 18 A CB -0.693 18.313 19.000 0.010 0.000 1.048 18 A HN 0.602 nan 8.150 nan 0.000 0.648 19 E N 0.273 120.490 120.200 0.028 0.000 2.082 19 E HA -0.242 4.108 4.350 0.000 0.000 0.215 19 E C 1.476 178.091 176.600 0.025 0.000 1.048 19 E CA 1.656 58.075 56.400 0.031 0.000 0.869 19 E CB -0.722 28.998 29.700 0.033 0.000 0.773 19 E HN 0.408 nan 8.360 nan 0.000 0.466 20 G N 1.271 110.084 108.800 0.022 0.000 3.094 20 G HA2 -0.099 3.861 3.960 0.000 0.000 0.208 20 G HA3 -0.099 3.861 3.960 0.000 0.000 0.208 20 G C 0.219 175.129 174.900 0.016 0.000 1.189 20 G CA -0.206 44.905 45.100 0.018 0.000 0.856 20 G HN 0.183 nan 8.290 nan 0.000 0.510 21 K N 0.286 120.696 120.400 0.017 0.000 2.098 21 K HA 0.317 4.637 4.320 0.000 0.000 0.261 21 K C -0.169 176.441 176.600 0.016 0.000 0.987 21 K CA -0.517 55.779 56.287 0.013 0.000 0.916 21 K CB 0.669 33.175 32.500 0.011 0.000 1.039 21 K HN -0.044 nan 8.250 nan 0.000 0.455 22 T N 4.176 118.738 114.554 0.013 0.000 2.761 22 T HA 0.018 4.368 4.350 0.000 0.000 0.287 22 T C 0.114 174.825 174.700 0.018 0.000 0.931 22 T CA -0.227 61.882 62.100 0.014 0.000 1.164 22 T CB -0.216 68.658 68.868 0.010 0.000 0.876 22 T HN 0.421 nan 8.240 nan 0.000 0.534 23 L N 4.143 125.382 121.223 0.027 0.000 2.554 23 L HA 0.351 4.691 4.340 0.000 0.000 0.293 23 L C 1.323 178.213 176.870 0.033 0.000 1.252 23 L CA 1.977 56.839 54.840 0.037 0.000 0.862 23 L CB -0.425 41.666 42.059 0.054 0.000 1.113 23 L HN 0.837 nan 8.230 nan 0.000 0.510 24 G N 3.532 112.353 108.800 0.035 0.000 3.757 24 G HA2 -0.343 3.617 3.960 0.000 0.000 0.215 24 G HA3 -0.343 3.617 3.960 0.000 0.000 0.215 24 G C 1.290 176.196 174.900 0.011 0.000 1.411 24 G CA 0.386 45.503 45.100 0.028 0.000 0.896 24 G HN 0.712 nan 8.290 nan 0.000 0.581 25 R N 0.398 120.902 120.500 0.006 0.000 2.193 25 R HA 0.131 4.471 4.340 0.000 0.000 0.229 25 R C 2.557 178.852 176.300 -0.008 0.000 1.110 25 R CA 1.521 57.619 56.100 -0.003 0.000 0.988 25 R CB -0.209 30.089 30.300 -0.002 0.000 0.871 25 R HN 0.544 nan 8.270 nan 0.000 0.458 26 L N 0.137 121.359 121.223 -0.002 0.000 2.145 26 L HA 0.202 4.542 4.340 0.000 0.000 0.201 26 L C 2.258 179.120 176.870 -0.013 0.000 1.075 26 L CA 1.521 56.356 54.840 -0.008 0.000 0.773 26 L CB -0.669 41.390 42.059 0.000 0.000 0.936 26 L HN 0.009 nan 8.230 nan 0.000 0.451 27 A N -0.710 122.110 122.820 0.001 0.000 1.927 27 A HA -0.277 4.043 4.320 0.000 0.000 0.220 27 A C 2.292 179.867 177.584 -0.015 0.000 1.185 27 A CA 2.612 54.652 52.037 0.004 0.000 0.639 27 A CB -1.486 17.531 19.000 0.029 0.000 0.820 27 A HN 0.542 nan 8.150 nan 0.000 0.451 28 T N -0.289 114.254 114.554 -0.018 0.000 2.635 28 T HA -0.201 4.149 4.350 0.000 0.000 0.267 28 T C 1.939 176.606 174.700 -0.055 0.000 1.040 28 T CA 2.041 64.121 62.100 -0.033 0.000 1.156 28 T CB -0.267 68.583 68.868 -0.030 0.000 0.863 28 T HN 0.628 nan 8.240 nan 0.000 0.430 29 K N 0.419 120.785 120.400 -0.058 0.000 2.057 29 K HA 0.022 4.342 4.320 0.000 0.000 0.207 29 K C 2.190 178.727 176.600 -0.105 0.000 1.049 29 K CA 1.197 57.434 56.287 -0.083 0.000 0.931 29 K CB -0.310 32.147 32.500 -0.072 0.000 0.714 29 K HN 0.390 nan 8.250 nan 0.000 0.440 30 I N 0.968 121.487 120.570 -0.084 0.000 2.454 30 I HA -0.247 3.923 4.170 0.000 0.000 0.254 30 I C 2.436 178.491 176.117 -0.103 0.000 1.156 30 I CA 0.805 62.047 61.300 -0.097 0.000 1.433 30 I CB -0.432 37.524 38.000 -0.073 0.000 1.082 30 I HN 0.151 nan 8.210 nan 0.000 0.432 31 A N 0.744 123.515 122.820 -0.082 0.000 1.855 31 A HA -0.125 4.195 4.320 0.000 0.000 0.213 31 A C 2.370 179.889 177.584 -0.108 0.000 1.195 31 A CA 1.931 53.923 52.037 -0.075 0.000 0.610 31 A CB -1.005 17.964 19.000 -0.052 0.000 0.837 31 A HN 0.317 nan 8.150 nan 0.000 0.444 32 T N 0.203 114.681 114.554 -0.128 0.000 2.849 32 T HA -0.102 4.248 4.350 0.000 0.000 0.270 32 T C 1.657 176.242 174.700 -0.192 0.000 1.066 32 T CA 1.433 63.435 62.100 -0.164 0.000 1.130 32 T CB -0.217 68.557 68.868 -0.156 0.000 0.864 32 T HN 0.186 nan 8.240 nan 0.000 0.481 33 L N 0.176 121.262 121.223 -0.228 0.000 2.209 33 L HA 0.188 4.528 4.340 0.000 0.000 0.207 33 L C 1.920 178.683 176.870 -0.179 0.000 1.094 33 L CA 0.965 55.601 54.840 -0.341 0.000 0.790 33 L CB -0.561 41.309 42.059 -0.316 0.000 0.932 33 L HN 0.155 nan 8.230 nan 0.000 0.447 34 L N -0.542 120.596 121.223 -0.143 0.000 2.056 34 L HA -0.068 4.272 4.340 0.000 0.000 0.207 34 L C 1.185 178.022 176.870 -0.055 0.000 1.078 34 L CA 1.193 55.959 54.840 -0.124 0.000 0.749 34 L CB -0.678 41.308 42.059 -0.121 0.000 0.901 34 L HN 0.170 nan 8.230 nan 0.000 0.433 35 R N -0.590 119.889 120.500 -0.035 0.000 2.357 35 R HA 0.364 4.704 4.340 0.000 0.000 0.296 35 R C 0.651 177.000 176.300 0.082 0.000 1.052 35 R CA 0.120 56.250 56.100 0.051 0.000 0.988 35 R CB 0.226 30.474 30.300 -0.088 0.000 1.025 35 R HN 0.169 nan 8.270 nan 0.000 0.469 36 G N 2.296 111.273 108.800 0.295 0.000 2.909 36 G HA2 -0.098 3.862 3.960 0.000 0.000 0.269 36 G HA3 -0.098 3.862 3.960 0.000 0.000 0.269 36 G C 0.672 175.677 174.900 0.174 0.000 0.726 36 G CA 0.036 45.306 45.100 0.284 0.000 2.082 36 G HN 0.459 nan 8.290 nan 0.000 0.588 37 K N 0.459 120.837 120.400 -0.036 0.000 2.323 37 K HA 0.005 4.325 4.320 0.000 0.000 0.197 37 K C 2.031 178.592 176.600 -0.064 0.000 1.043 37 K CA 0.534 56.625 56.287 -0.328 0.000 0.997 37 K CB 0.154 32.400 32.500 -0.424 0.000 0.807 37 K HN 0.625 nan 8.250 nan 0.000 0.497 38 H N -1.509 117.487 119.070 -0.124 0.000 2.539 38 H HA 0.250 4.806 4.556 0.000 0.000 0.269 38 H C -0.286 175.028 175.328 -0.023 0.000 0.980 38 H CA -0.142 55.862 56.048 -0.073 0.000 1.152 38 H CB -0.137 29.591 29.762 -0.057 0.000 1.407 38 H HN -0.131 nan 8.280 nan 0.000 0.564 39 R N 2.623 122.933 120.500 -0.318 0.000 2.297 39 R HA 0.171 4.511 4.340 0.000 0.000 0.308 39 R C -1.489 174.788 176.300 -0.040 0.000 1.029 39 R CA -1.683 54.284 56.100 -0.222 0.000 0.929 39 R CB 0.935 31.113 30.300 -0.203 0.000 1.046 39 R HN 0.117 nan 8.270 nan 0.000 0.461 40 P HA -0.138 nan 4.420 nan 0.000 0.228 40 P C -0.313 177.003 177.300 0.028 0.000 1.151 40 P CA 1.103 64.205 63.100 0.003 0.000 0.770 40 P CB 0.196 31.890 31.700 -0.009 0.000 0.786 41 D N -1.593 118.832 120.400 0.041 0.000 2.895 41 D HA -0.042 4.598 4.640 0.000 0.000 0.258 41 D C 0.049 176.409 176.300 0.099 0.000 1.311 41 D CA -1.142 52.886 54.000 0.045 0.000 0.843 41 D CB -1.209 39.608 40.800 0.027 0.000 1.055 41 D HN 0.283 nan 8.370 nan 0.000 0.486 42 W N 2.172 123.435 121.300 -0.061 0.000 2.343 42 W HA 0.175 4.835 4.660 0.000 0.000 0.337 42 W C -1.217 175.282 176.519 -0.033 0.000 1.320 42 W CA 0.234 57.552 57.345 -0.045 0.000 1.290 42 W CB 0.649 30.082 29.460 -0.043 0.000 1.206 42 W HN -0.025 nan 8.180 nan 0.000 0.565 43 T N 7.291 121.399 114.554 -0.744 0.000 2.985 43 T HA 0.144 4.494 4.350 0.000 0.000 0.315 43 T C -1.308 172.593 174.700 -1.332 0.000 1.001 43 T CA -1.141 60.450 62.100 -0.848 0.000 1.016 43 T CB 1.648 70.299 68.868 -0.361 0.000 0.993 43 T HN 0.325 nan 8.240 nan 0.000 0.454 44 P HA -0.154 nan 4.420 nan 0.000 0.221 44 P C 0.622 177.683 177.300 -0.399 0.000 1.145 44 P CA 1.127 63.635 63.100 -0.988 0.000 0.795 44 P CB 0.059 31.498 31.700 -0.435 0.000 0.775 45 N N -1.492 117.012 118.700 -0.327 0.000 2.203 45 N HA 0.093 4.833 4.740 0.000 0.000 0.207 45 N C 1.187 176.620 175.510 -0.129 0.000 1.130 45 N CA -0.381 52.570 53.050 -0.165 0.000 0.861 45 N CB 0.434 38.847 38.487 -0.123 0.000 1.005 45 N HN -0.095 nan 8.380 nan 0.000 0.507 46 V N -0.001 119.818 119.914 -0.158 0.000 3.219 46 V HA 0.499 4.619 4.120 0.000 0.000 0.240 46 V C 0.157 176.223 176.094 -0.046 0.000 1.222 46 V CA 0.808 63.054 62.300 -0.089 0.000 1.181 46 V CB 0.093 31.863 31.823 -0.089 0.000 0.941 46 V HN 0.392 nan 8.190 nan 0.000 0.471 47 A N 1.411 124.212 122.820 -0.033 0.000 2.798 47 A HA -0.046 4.274 4.320 0.000 0.000 0.267 47 A C -0.181 177.414 177.584 0.017 0.000 1.338 47 A CA 0.818 52.860 52.037 0.007 0.000 0.722 47 A CB -2.097 16.894 19.000 -0.015 0.000 1.112 47 A HN 1.330 nan 8.150 nan 0.000 0.368 48 M N -0.182 119.454 119.600 0.060 0.000 3.189 48 M HA 0.599 5.079 4.480 0.000 0.000 0.365 48 M C 0.422 176.779 176.300 0.095 0.000 1.447 48 M CA -0.189 55.152 55.300 0.067 0.000 0.739 48 M CB 0.054 32.691 32.600 0.061 0.000 1.411 48 M HN 1.392 nan 8.290 nan 0.000 0.494 49 G N -0.641 108.196 108.800 0.062 0.000 2.557 49 G HA2 0.624 4.584 3.960 0.000 0.000 0.302 49 G HA3 0.624 4.584 3.960 0.000 0.000 0.302 49 G C -0.892 174.018 174.900 0.016 0.000 1.311 49 G CA -0.633 44.516 45.100 0.081 0.000 1.030 49 G HN 0.383 nan 8.290 nan 0.000 0.509 50 D N -0.766 119.651 120.400 0.030 0.000 2.354 50 D HA 0.262 4.902 4.640 0.000 0.000 0.247 50 D C -0.754 175.408 176.300 -0.230 0.000 1.138 50 D CA 0.224 54.212 54.000 -0.020 0.000 0.958 50 D CB 1.275 42.081 40.800 0.011 0.000 1.144 50 D HN 0.022 nan 8.370 nan 0.000 0.458 51 F N 0.604 120.251 119.950 -0.504 0.000 2.390 51 F HA 0.178 4.705 4.527 0.000 0.000 0.361 51 F C 0.320 175.763 175.800 -0.596 0.000 1.124 51 F CA -0.540 56.976 58.000 -0.807 0.000 1.149 51 F CB 0.979 38.849 39.000 -1.884 0.000 1.160 51 F HN -0.137 nan 8.300 nan 0.000 0.501 52 V N 5.603 125.334 119.914 -0.306 0.000 2.350 52 V HA 0.295 4.415 4.120 0.000 0.000 0.276 52 V C -0.277 175.718 176.094 -0.165 0.000 1.028 52 V CA -0.753 61.430 62.300 -0.196 0.000 0.860 52 V CB 1.406 33.126 31.823 -0.172 0.000 0.990 52 V HN 0.379 nan 8.190 nan 0.000 0.453 53 V N 6.558 126.415 119.914 -0.094 0.000 2.318 53 V HA 0.339 4.459 4.120 0.000 0.000 0.271 53 V C 0.006 176.093 176.094 -0.012 0.000 1.030 53 V CA -0.427 61.843 62.300 -0.050 0.000 0.844 53 V CB 1.535 33.307 31.823 -0.085 0.000 1.015 53 V HN 0.608 nan 8.190 nan 0.000 0.460 54 V N 6.237 126.166 119.914 0.025 0.000 2.394 54 V HA 0.480 4.600 4.120 0.000 0.000 0.282 54 V C 0.132 176.311 176.094 0.142 0.000 1.031 54 V CA -0.401 61.928 62.300 0.049 0.000 0.881 54 V CB 1.800 33.631 31.823 0.014 0.000 0.982 54 V HN 0.596 nan 8.190 nan 0.000 0.451 55 V N 4.760 124.759 119.914 0.141 0.000 3.093 55 V HA 0.525 4.645 4.120 0.000 0.000 0.320 55 V C 0.718 176.892 176.094 0.134 0.000 1.093 55 V CA -0.478 61.938 62.300 0.193 0.000 1.016 55 V CB 1.466 33.409 31.823 0.201 0.000 1.096 55 V HN 1.081 nan 8.190 nan 0.000 0.452 56 N N 1.561 120.341 118.700 0.133 0.000 2.714 56 N HA -0.177 4.563 4.740 0.000 0.000 0.253 56 N C 0.314 175.872 175.510 0.080 0.000 1.024 56 N CA 0.323 53.429 53.050 0.093 0.000 0.726 56 N CB -0.537 37.993 38.487 0.071 0.000 0.908 56 N HN 1.099 nan 8.380 nan 0.000 0.542 57 A N 1.296 124.170 122.820 0.091 0.000 2.238 57 A HA 0.169 4.489 4.320 0.000 0.000 0.276 57 A C 1.031 178.646 177.584 0.052 0.000 1.464 57 A CA 0.850 52.925 52.037 0.064 0.000 0.835 57 A CB -0.079 18.956 19.000 0.058 0.000 1.277 57 A HN 0.786 nan 8.150 nan 0.000 0.534 58 D N -2.434 117.991 120.400 0.041 0.000 3.343 58 D HA -0.342 4.298 4.640 0.000 0.000 0.231 58 D C 0.087 176.408 176.300 0.036 0.000 1.749 58 D CA 1.412 55.433 54.000 0.035 0.000 1.081 58 D CB -0.849 39.970 40.800 0.033 0.000 0.753 58 D HN 0.708 nan 8.370 nan 0.000 0.889 59 K N -1.187 119.232 120.400 0.032 0.000 3.451 59 K HA -0.248 4.072 4.320 0.000 0.000 0.306 59 K C 0.852 177.470 176.600 0.029 0.000 1.215 59 K CA 1.851 58.156 56.287 0.029 0.000 1.003 59 K CB -2.272 30.248 32.500 0.032 0.000 1.303 59 K HN 0.686 nan 8.250 nan 0.000 0.412 60 I N 0.289 120.878 120.570 0.032 0.000 2.813 60 I HA 0.128 4.298 4.170 0.000 0.000 0.287 60 I C 0.843 176.978 176.117 0.029 0.000 1.196 60 I CA -0.465 60.854 61.300 0.031 0.000 1.421 60 I CB 0.302 38.324 38.000 0.037 0.000 1.365 60 I HN -0.183 nan 8.210 nan 0.000 0.591 61 R N 3.540 124.055 120.500 0.025 0.000 2.577 61 R HA 0.735 5.075 4.340 0.000 0.000 0.269 61 R C -0.883 175.432 176.300 0.025 0.000 1.084 61 R CA -0.833 55.280 56.100 0.022 0.000 1.163 61 R CB 1.291 31.601 30.300 0.017 0.000 1.100 61 R HN 0.603 nan 8.270 nan 0.000 0.547 62 V N 1.311 121.238 119.914 0.022 0.000 2.697 62 V HA 0.346 4.466 4.120 0.000 0.000 0.300 62 V C -0.516 175.586 176.094 0.013 0.000 1.115 62 V CA -0.412 61.901 62.300 0.021 0.000 0.912 62 V CB 2.019 33.860 31.823 0.029 0.000 1.024 62 V HN 1.005 nan 8.190 nan 0.000 0.431 63 T N 3.513 118.072 114.554 0.009 0.000 2.754 63 T HA 0.706 5.056 4.350 0.000 0.000 0.286 63 T C 0.954 175.655 174.700 0.002 0.000 0.997 63 T CA 0.593 62.696 62.100 0.005 0.000 0.982 63 T CB 1.158 70.027 68.868 0.002 0.000 1.027 63 T HN 2.397 nan 8.240 nan 0.000 0.529 64 G N 0.948 109.748 108.800 0.000 0.000 2.591 64 G HA2 -0.272 3.688 3.960 0.000 0.000 0.278 64 G HA3 -0.272 3.688 3.960 0.000 0.000 0.278 64 G C 0.071 174.970 174.900 -0.001 0.000 1.293 64 G CA 0.253 45.352 45.100 -0.002 0.000 0.930 64 G HN 0.940 nan 8.290 nan 0.000 0.562 65 K N 0.386 120.784 120.400 -0.004 0.000 2.911 65 K HA 0.142 4.462 4.320 0.000 0.000 0.239 65 K C 1.856 178.453 176.600 -0.005 0.000 1.090 65 K CA 0.183 56.468 56.287 -0.003 0.000 1.225 65 K CB 0.207 32.705 32.500 -0.005 0.000 1.087 65 K HN 0.452 nan 8.250 nan 0.000 0.464 66 K N 0.612 121.008 120.400 -0.005 0.000 2.097 66 K HA -0.039 4.281 4.320 0.000 0.000 0.206 66 K C 0.764 177.366 176.600 0.004 0.000 1.049 66 K CA 0.770 57.050 56.287 -0.010 0.000 0.933 66 K CB -0.039 32.455 32.500 -0.009 0.000 0.717 66 K HN 0.193 nan 8.250 nan 0.000 0.442 67 L N 1.445 122.677 121.223 0.015 0.000 2.456 67 L HA -0.037 4.303 4.340 0.000 0.000 0.272 67 L C 0.714 177.594 176.870 0.016 0.000 1.189 67 L CA 0.372 55.228 54.840 0.026 0.000 0.846 67 L CB 0.463 42.536 42.059 0.024 0.000 1.111 67 L HN 0.407 nan 8.230 nan 0.000 0.475 68 E N 0.306 120.518 120.200 0.020 0.000 4.756 68 E HA -0.311 4.039 4.350 0.000 0.000 0.242 68 E C 1.227 177.829 176.600 0.004 0.000 0.834 68 E CA 1.771 58.179 56.400 0.013 0.000 2.024 68 E CB -0.589 29.116 29.700 0.008 0.000 1.768 68 E HN 0.820 nan 8.360 nan 0.000 0.481 69 Q N 0.474 120.270 119.800 -0.006 0.000 2.471 69 Q HA 0.158 4.498 4.340 0.000 0.000 0.241 69 Q C 0.710 176.683 176.000 -0.045 0.000 0.886 69 Q CA -0.018 55.773 55.803 -0.020 0.000 0.953 69 Q CB 0.579 29.305 28.738 -0.021 0.000 1.108 69 Q HN -0.004 nan 8.270 nan 0.000 0.575 70 K N 2.075 122.438 120.400 -0.061 0.000 2.402 70 K HA 0.095 4.415 4.320 0.000 0.000 0.285 70 K C -0.828 175.670 176.600 -0.170 0.000 1.054 70 K CA 0.152 56.354 56.287 -0.142 0.000 1.001 70 K CB 0.347 32.746 32.500 -0.168 0.000 0.946 70 K HN 0.040 nan 8.250 nan 0.000 0.473 71 I N 5.813 126.260 120.570 -0.205 0.000 2.354 71 I HA 0.177 4.347 4.170 0.000 0.000 0.292 71 I C -0.395 175.572 176.117 -0.249 0.000 0.989 71 I CA -0.818 60.397 61.300 -0.141 0.000 1.188 71 I CB 0.886 38.850 38.000 -0.060 0.000 1.342 71 I HN 0.566 nan 8.210 nan 0.000 0.457 72 Y N 3.707 123.966 120.300 -0.068 0.000 2.376 72 Y HA 0.417 4.967 4.550 0.000 0.000 0.325 72 Y C 0.731 176.612 175.900 -0.031 0.000 1.199 72 Y CA -0.156 57.884 58.100 -0.101 0.000 1.206 72 Y CB 1.691 40.054 38.460 -0.162 0.000 1.229 72 Y HN 0.419 nan 8.280 nan 0.000 0.480 73 T N 3.582 118.225 114.554 0.149 0.000 2.893 73 T HA 0.581 4.931 4.350 0.000 0.000 0.293 73 T C -0.794 173.987 174.700 0.136 0.000 1.027 73 T CA -1.046 61.125 62.100 0.119 0.000 0.988 73 T CB 1.283 70.202 68.868 0.084 0.000 1.043 73 T HN 0.439 nan 8.240 nan 0.000 0.461 74 R N 1.448 122.023 120.500 0.125 0.000 2.574 74 R HA 0.384 4.724 4.340 0.000 0.000 0.288 74 R C -1.862 174.538 176.300 0.167 0.000 1.004 74 R CA -0.886 55.288 56.100 0.123 0.000 0.895 74 R CB 2.169 32.514 30.300 0.075 0.000 1.191 74 R HN 0.656 nan 8.270 nan 0.000 0.444 75 Y N 2.815 123.141 120.300 0.043 0.000 2.464 75 Y HA 0.239 4.789 4.550 0.000 0.000 0.326 75 Y C -0.288 175.648 175.900 0.060 0.000 0.969 75 Y CA -0.930 57.198 58.100 0.046 0.000 1.270 75 Y CB 0.975 39.459 38.460 0.039 0.000 1.103 75 Y HN 0.627 nan 8.280 nan 0.000 0.491 76 S N 2.451 117.934 115.700 -0.361 0.000 2.576 76 S HA 0.249 4.719 4.470 0.000 0.000 0.276 76 S C 1.366 175.532 174.600 -0.723 0.000 1.339 76 S CA -0.194 57.810 58.200 -0.326 0.000 1.039 76 S CB 1.398 64.519 63.200 -0.131 0.000 0.902 76 S HN 1.049 nan 8.310 nan 0.000 0.516 77 G N 0.785 109.341 108.800 -0.407 0.000 2.653 77 G HA2 0.031 3.991 3.960 0.000 0.000 0.212 77 G HA3 0.031 3.991 3.960 0.000 0.000 0.212 77 G C -0.142 174.601 174.900 -0.262 0.000 1.138 77 G CA 0.378 45.209 45.100 -0.448 0.000 0.782 77 G HN 0.675 nan 8.290 nan 0.000 0.535 78 Y N -0.098 120.046 120.300 -0.260 0.000 2.374 78 Y HA 0.414 4.964 4.550 0.000 0.000 0.322 78 Y C -1.882 174.036 175.900 0.029 0.000 1.275 78 Y CA -3.000 55.055 58.100 -0.074 0.000 1.307 78 Y CB 0.368 38.791 38.460 -0.062 0.000 1.282 78 Y HN -0.154 nan 8.280 nan 0.000 0.509 79 P HA 0.109 nan 4.420 nan 0.000 0.263 79 P C 0.227 177.625 177.300 0.164 0.000 1.195 79 P CA 1.168 64.370 63.100 0.171 0.000 0.762 79 P CB 0.292 32.063 31.700 0.118 0.000 0.799 80 G N 3.114 112.012 108.800 0.164 0.000 2.273 80 G HA2 -0.202 3.758 3.960 0.000 0.000 0.280 80 G HA3 -0.202 3.758 3.960 0.000 0.000 0.280 80 G C 0.790 175.773 174.900 0.138 0.000 1.047 80 G CA 0.002 45.180 45.100 0.129 0.000 0.869 80 G HN 0.808 nan 8.290 nan 0.000 0.502 81 G N -0.934 107.992 108.800 0.210 0.000 3.609 81 G HA2 0.453 4.413 3.960 0.000 0.000 0.280 81 G HA3 0.453 4.413 3.960 0.000 0.000 0.280 81 G C 0.339 175.363 174.900 0.207 0.000 1.155 81 G CA -0.124 45.058 45.100 0.136 0.000 0.876 81 G HN 0.775 nan 8.290 nan 0.000 0.535 82 L N 1.363 122.725 121.223 0.231 0.000 2.283 82 L HA 0.434 4.774 4.340 0.000 0.000 0.287 82 L C -0.240 176.699 176.870 0.116 0.000 1.073 82 L CA -0.530 54.432 54.840 0.202 0.000 0.822 82 L CB 0.589 42.732 42.059 0.140 0.000 1.186 82 L HN -0.185 nan 8.230 nan 0.000 0.436 83 K N 5.293 125.756 120.400 0.105 0.000 2.156 83 K HA 0.394 4.714 4.320 0.000 0.000 0.271 83 K C -0.769 175.875 176.600 0.073 0.000 0.995 83 K CA -0.455 55.876 56.287 0.073 0.000 0.890 83 K CB 1.469 34.005 32.500 0.060 0.000 1.073 83 K HN 0.506 nan 8.250 nan 0.000 0.454 84 K N 3.878 124.314 120.400 0.060 0.000 2.559 84 K HA 0.457 4.777 4.320 0.000 0.000 0.249 84 K C -0.423 176.214 176.600 0.061 0.000 0.958 84 K CA -0.342 55.979 56.287 0.057 0.000 0.901 84 K CB 1.037 33.560 32.500 0.040 0.000 1.124 84 K HN 0.436 nan 8.250 nan 0.000 0.437 85 I N 4.304 124.926 120.570 0.087 0.000 2.474 85 I HA 0.457 4.627 4.170 0.000 0.000 0.294 85 I C -2.357 173.843 176.117 0.139 0.000 1.005 85 I CA -2.381 58.976 61.300 0.095 0.000 1.113 85 I CB 2.100 40.154 38.000 0.090 0.000 1.289 85 I HN 0.353 nan 8.210 nan 0.000 0.436 86 P HA 0.307 nan 4.420 nan 0.000 0.289 86 P C 0.766 178.161 177.300 0.159 0.000 1.293 86 P CA -0.700 62.472 63.100 0.120 0.000 0.897 86 P CB 2.265 33.999 31.700 0.058 0.000 1.166 87 L N 0.776 122.114 121.223 0.192 0.000 2.011 87 L HA -0.301 4.039 4.340 0.000 0.000 0.225 87 L C 2.493 179.418 176.870 0.091 0.000 1.084 87 L CA 2.084 57.039 54.840 0.191 0.000 0.791 87 L CB -0.585 41.562 42.059 0.148 0.000 0.898 87 L HN 0.503 nan 8.230 nan 0.000 0.440 88 E N -0.401 119.836 120.200 0.063 0.000 2.068 88 E HA -0.301 4.049 4.350 0.000 0.000 0.207 88 E C 2.104 178.719 176.600 0.026 0.000 1.032 88 E CA 1.594 58.016 56.400 0.037 0.000 0.839 88 E CB -0.253 29.464 29.700 0.028 0.000 0.758 88 E HN 0.465 nan 8.360 nan 0.000 0.457 89 K N 0.379 120.797 120.400 0.030 0.000 2.009 89 K HA -0.127 4.193 4.320 0.000 0.000 0.210 89 K C 2.172 178.775 176.600 0.006 0.000 1.049 89 K CA 1.163 57.461 56.287 0.018 0.000 0.929 89 K CB -0.483 32.035 32.500 0.031 0.000 0.714 89 K HN 0.188 nan 8.250 nan 0.000 0.440 90 M N 0.777 120.379 119.600 0.004 0.000 2.073 90 M HA -0.157 4.323 4.480 0.000 0.000 0.258 90 M C 2.480 178.770 176.300 -0.016 0.000 1.070 90 M CA 1.530 56.812 55.300 -0.030 0.000 1.103 90 M CB -1.026 31.476 32.600 -0.163 0.000 1.321 90 M HN 0.099 nan 8.290 nan 0.000 0.405 91 L N -0.496 120.723 121.223 -0.007 0.000 2.046 91 L HA -0.162 4.178 4.340 0.000 0.000 0.208 91 L C 2.600 179.465 176.870 -0.010 0.000 1.077 91 L CA 1.154 55.994 54.840 0.001 0.000 0.747 91 L CB -0.822 41.246 42.059 0.015 0.000 0.896 91 L HN 0.288 nan 8.230 nan 0.000 0.432 92 A N -1.744 121.068 122.820 -0.014 0.000 2.125 92 A HA -0.102 4.218 4.320 0.000 0.000 0.219 92 A C 1.201 178.744 177.584 -0.068 0.000 1.156 92 A CA 1.663 53.682 52.037 -0.028 0.000 0.671 92 A CB -0.280 18.708 19.000 -0.020 0.000 0.794 92 A HN 0.376 nan 8.150 nan 0.000 0.459 93 T N -1.469 113.028 114.554 -0.095 0.000 3.483 93 T HA 0.455 4.805 4.350 0.000 0.000 0.329 93 T C -0.947 173.624 174.700 -0.215 0.000 1.014 93 T CA -0.371 61.583 62.100 -0.244 0.000 1.056 93 T CB 0.052 68.728 68.868 -0.321 0.000 1.090 93 T HN 0.469 nan 8.240 nan 0.000 0.460 94 H N 2.963 122.022 119.070 -0.018 0.000 3.030 94 H HA -0.084 4.472 4.556 0.000 0.000 0.324 94 H C -2.312 172.992 175.328 -0.040 0.000 1.323 94 H CA 0.753 56.784 56.048 -0.027 0.000 1.207 94 H CB -1.441 28.297 29.762 -0.041 0.000 1.442 94 H HN 0.563 nan 8.280 nan 0.000 0.443 95 P HA -0.180 nan 4.420 nan 0.000 0.216 95 P C 1.554 178.869 177.300 0.025 0.000 1.153 95 P CA 1.768 64.884 63.100 0.027 0.000 0.848 95 P CB 0.220 31.935 31.700 0.025 0.000 0.787 96 E N 0.849 121.069 120.200 0.033 0.000 2.396 96 E HA -0.210 4.140 4.350 0.000 0.000 0.200 96 E C 2.010 178.614 176.600 0.007 0.000 1.023 96 E CA 0.861 57.265 56.400 0.007 0.000 0.857 96 E CB -0.809 28.876 29.700 -0.026 0.000 0.775 96 E HN 0.275 nan 8.360 nan 0.000 0.525 97 R N 0.691 121.196 120.500 0.009 0.000 2.075 97 R HA -0.020 4.320 4.340 0.000 0.000 0.226 97 R C 2.463 178.745 176.300 -0.029 0.000 1.114 97 R CA 1.102 57.196 56.100 -0.010 0.000 0.972 97 R CB -0.062 30.206 30.300 -0.053 0.000 0.869 97 R HN 0.079 nan 8.270 nan 0.000 0.437 98 V N 1.781 121.647 119.914 -0.079 0.000 2.278 98 V HA -0.318 3.802 4.120 0.000 0.000 0.251 98 V C 2.334 178.468 176.094 0.067 0.000 1.062 98 V CA 1.829 64.085 62.300 -0.074 0.000 1.038 98 V CB -0.681 31.129 31.823 -0.022 0.000 0.646 98 V HN 0.416 nan 8.190 nan 0.000 0.447 99 L N -0.070 121.190 121.223 0.062 0.000 2.131 99 L HA -0.083 4.257 4.340 0.000 0.000 0.206 99 L C 2.489 179.424 176.870 0.108 0.000 1.087 99 L CA 1.871 56.758 54.840 0.078 0.000 0.767 99 L CB -0.813 41.271 42.059 0.042 0.000 0.917 99 L HN 0.454 nan 8.230 nan 0.000 0.441 100 E N -0.852 119.415 120.200 0.112 0.000 2.058 100 E HA -0.298 4.052 4.350 0.000 0.000 0.194 100 E C 2.107 178.862 176.600 0.259 0.000 0.997 100 E CA 1.376 57.898 56.400 0.203 0.000 0.801 100 E CB -0.236 29.596 29.700 0.220 0.000 0.746 100 E HN 0.521 nan 8.360 nan 0.000 0.450 101 H N 0.213 119.342 119.070 0.098 0.000 2.387 101 H HA -0.057 4.499 4.556 0.000 0.000 0.299 101 H C 1.847 177.237 175.328 0.103 0.000 1.099 101 H CA 1.655 57.750 56.048 0.079 0.000 1.315 101 H CB 0.110 29.914 29.762 0.069 0.000 1.380 101 H HN 0.183 nan 8.280 nan 0.000 0.513 102 A N 0.154 123.146 122.820 0.287 0.000 1.897 102 A HA -0.039 4.281 4.320 0.000 0.000 0.215 102 A C 2.890 180.536 177.584 0.102 0.000 1.181 102 A CA 1.238 53.397 52.037 0.204 0.000 0.620 102 A CB -0.731 18.370 19.000 0.168 0.000 0.821 102 A HN 0.276 nan 8.150 nan 0.000 0.443 103 V N 0.278 120.258 119.914 0.109 0.000 2.358 103 V HA -0.238 3.882 4.120 0.000 0.000 0.246 103 V C 2.517 178.669 176.094 0.098 0.000 1.047 103 V CA 2.299 64.654 62.300 0.092 0.000 1.035 103 V CB -0.613 31.267 31.823 0.095 0.000 0.658 103 V HN 0.672 nan 8.190 nan 0.000 0.452 104 K N 0.400 120.869 120.400 0.114 0.000 2.044 104 K HA -0.194 4.126 4.320 0.000 0.000 0.210 104 K C 2.091 178.607 176.600 -0.139 0.000 1.049 104 K CA 1.857 58.092 56.287 -0.086 0.000 0.927 104 K CB -0.690 31.541 32.500 -0.448 0.000 0.713 104 K HN 0.501 nan 8.250 nan 0.000 0.443 105 G N 0.480 109.191 108.800 -0.149 0.000 2.470 105 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 105 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 105 G C 1.158 176.026 174.900 -0.054 0.000 1.121 105 G CA 0.593 45.621 45.100 -0.119 0.000 0.766 105 G HN 0.293 nan 8.290 nan 0.000 0.553 106 M N 0.293 119.877 119.600 -0.026 0.000 2.493 106 M HA 0.379 4.859 4.480 0.000 0.000 0.244 106 M C -0.248 176.043 176.300 -0.015 0.000 1.182 106 M CA 0.187 55.478 55.300 -0.015 0.000 0.981 106 M CB 0.306 32.903 32.600 -0.005 0.000 1.551 106 M HN -0.020 nan 8.290 nan 0.000 0.476 107 L N -0.145 121.068 121.223 -0.017 0.000 2.333 107 L HA 0.565 4.905 4.340 0.000 0.000 0.269 107 L C -2.228 174.636 176.870 -0.011 0.000 1.010 107 L CA -2.207 52.630 54.840 -0.005 0.000 0.818 107 L CB 1.372 43.443 42.059 0.021 0.000 1.306 107 L HN -0.175 nan 8.230 nan 0.000 0.430 108 P HA -0.021 nan 4.420 nan 0.000 0.264 108 P C -0.406 176.889 177.300 -0.008 0.000 1.179 108 P CA 0.137 63.243 63.100 0.010 0.000 0.763 108 P CB 0.533 32.256 31.700 0.038 0.000 0.806 109 K N 1.166 121.557 120.400 -0.015 0.000 2.458 109 K HA 0.164 4.484 4.320 0.000 0.000 0.194 109 K C 1.250 177.836 176.600 -0.023 0.000 1.024 109 K CA 0.009 56.279 56.287 -0.029 0.000 1.108 109 K CB -0.102 32.378 32.500 -0.032 0.000 0.846 109 K HN 0.594 nan 8.250 nan 0.000 0.518 110 G N 0.635 109.430 108.800 -0.010 0.000 2.509 110 G HA2 0.095 4.055 3.960 0.000 0.000 0.269 110 G HA3 0.095 4.055 3.960 0.000 0.000 0.269 110 G C -1.799 173.097 174.900 -0.007 0.000 1.416 110 G CA -0.937 44.159 45.100 -0.007 0.000 1.052 110 G HN -0.115 nan 8.290 nan 0.000 0.542 111 P HA -0.020 nan 4.420 nan 0.000 0.219 111 P C 2.019 179.322 177.300 0.004 0.000 1.150 111 P CA 0.158 63.258 63.100 -0.001 0.000 0.814 111 P CB 0.149 31.849 31.700 -0.000 0.000 0.787 112 L N -0.106 121.120 121.223 0.005 0.000 2.056 112 L HA 0.053 4.393 4.340 0.000 0.000 0.207 112 L C 2.192 179.071 176.870 0.016 0.000 1.078 112 L CA 2.219 57.064 54.840 0.009 0.000 0.749 112 L CB -1.715 40.350 42.059 0.010 0.000 0.901 112 L HN -0.052 nan 8.230 nan 0.000 0.433 113 G N -0.938 107.872 108.800 0.017 0.000 2.422 113 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 113 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 113 G C 1.814 176.731 174.900 0.028 0.000 1.146 113 G CA 0.613 45.726 45.100 0.021 0.000 0.769 113 G HN 0.360 nan 8.290 nan 0.000 0.547 114 R N -0.344 120.164 120.500 0.014 0.000 2.148 114 R HA 0.057 4.397 4.340 0.000 0.000 0.227 114 R C 2.594 178.937 176.300 0.071 0.000 1.103 114 R CA 0.907 57.022 56.100 0.026 0.000 0.983 114 R CB -0.153 30.147 30.300 -0.001 0.000 0.874 114 R HN 0.287 nan 8.270 nan 0.000 0.451 115 R N 0.713 121.235 120.500 0.037 0.000 2.119 115 R HA -0.007 4.333 4.340 0.000 0.000 0.222 115 R C 1.903 178.190 176.300 -0.022 0.000 1.088 115 R CA 0.817 56.926 56.100 0.016 0.000 0.984 115 R CB 0.017 30.317 30.300 0.000 0.000 0.884 115 R HN 0.192 nan 8.270 nan 0.000 0.447 116 L N 0.105 121.319 121.223 -0.016 0.000 2.291 116 L HA -0.090 4.250 4.340 0.000 0.000 0.214 116 L C 2.087 178.922 176.870 -0.060 0.000 1.120 116 L CA 0.586 55.382 54.840 -0.074 0.000 0.799 116 L CB -0.368 41.671 42.059 -0.032 0.000 0.925 116 L HN 0.197 nan 8.230 nan 0.000 0.446 117 F N 1.291 121.172 119.950 -0.115 0.000 2.259 117 F HA -0.126 4.401 4.527 0.000 0.000 0.298 117 F C 2.279 178.011 175.800 -0.113 0.000 1.088 117 F CA 1.277 59.213 58.000 -0.107 0.000 1.358 117 F CB -0.062 38.891 39.000 -0.080 0.000 1.040 117 F HN -0.135 nan 8.300 nan 0.000 0.505 118 K N -0.147 120.200 120.400 -0.088 0.000 2.211 118 K HA -0.090 4.231 4.320 0.000 0.000 0.203 118 K C 1.853 178.307 176.600 -0.243 0.000 1.050 118 K CA 0.780 56.982 56.287 -0.141 0.000 0.945 118 K CB -0.105 32.386 32.500 -0.016 0.000 0.732 118 K HN 0.094 nan 8.250 nan 0.000 0.451 119 R N 0.698 120.978 120.500 -0.367 0.000 2.328 119 R HA 0.018 4.358 4.340 0.000 0.000 0.207 119 R C 0.683 176.707 176.300 -0.461 0.000 1.056 119 R CA 0.331 56.066 56.100 -0.610 0.000 1.016 119 R CB -0.428 29.334 30.300 -0.897 0.000 0.872 119 R HN 0.163 nan 8.270 nan 0.000 0.471 120 L N 1.735 122.698 121.223 -0.433 0.000 2.292 120 L HA 0.287 4.627 4.340 0.000 0.000 0.284 120 L C -0.820 175.834 176.870 -0.360 0.000 1.065 120 L CA -0.194 54.400 54.840 -0.410 0.000 0.806 120 L CB 1.165 42.916 42.059 -0.513 0.000 1.175 120 L HN -0.182 nan 8.230 nan 0.000 0.431 121 K N 3.986 124.234 120.400 -0.254 0.000 2.621 121 K HA 0.442 4.762 4.320 0.000 0.000 0.233 121 K C -1.030 175.453 176.600 -0.196 0.000 0.972 121 K CA -0.262 55.904 56.287 -0.200 0.000 0.988 121 K CB 1.730 34.197 32.500 -0.055 0.000 1.187 121 K HN 0.334 nan 8.250 nan 0.000 0.471 122 V N 4.158 123.863 119.914 -0.348 0.000 2.472 122 V HA 0.502 4.622 4.120 0.000 0.000 0.290 122 V C -0.882 174.928 176.094 -0.474 0.000 1.037 122 V CA -0.666 61.483 62.300 -0.252 0.000 0.908 122 V CB 0.870 32.599 31.823 -0.158 0.000 0.985 122 V HN 0.549 nan 8.190 nan 0.000 0.454 123 Y N 1.401 121.739 120.300 0.063 0.000 2.477 123 Y HA 0.591 5.141 4.550 0.000 0.000 0.347 123 Y C 0.475 176.414 175.900 0.065 0.000 0.981 123 Y CA -0.845 57.304 58.100 0.081 0.000 1.033 123 Y CB 2.049 40.581 38.460 0.121 0.000 1.245 123 Y HN 0.598 nan 8.280 nan 0.000 0.455 124 A N 2.529 125.470 122.820 0.201 0.000 3.029 124 A HA 0.399 4.719 4.320 0.000 0.000 0.251 124 A C 1.034 178.702 177.584 0.140 0.000 1.749 124 A CA 0.424 52.539 52.037 0.129 0.000 1.386 124 A CB -1.395 17.660 19.000 0.092 0.000 1.043 124 A HN 0.945 nan 8.150 nan 0.000 0.638 125 G N 1.484 110.386 108.800 0.170 0.000 2.379 125 G HA2 0.279 4.239 3.960 0.000 0.000 0.287 125 G HA3 0.279 4.239 3.960 0.000 0.000 0.287 125 G C -1.501 173.447 174.900 0.081 0.000 1.422 125 G CA -0.482 44.697 45.100 0.132 0.000 1.081 125 G HN 0.470 nan 8.290 nan 0.000 0.569 126 P HA 0.147 nan 4.420 nan 0.000 0.278 126 P C -0.726 176.602 177.300 0.047 0.000 1.270 126 P CA 0.355 63.495 63.100 0.066 0.000 0.800 126 P CB 0.134 31.860 31.700 0.043 0.000 1.142 127 D N -3.127 117.291 120.400 0.030 0.000 10.684 127 D HA -0.088 4.552 4.640 0.000 0.000 0.325 127 D C -0.447 175.793 176.300 -0.100 0.000 3.125 127 D CA 0.884 54.841 54.000 -0.073 0.000 2.753 127 D CB -1.082 39.664 40.800 -0.091 0.000 1.213 127 D HN 0.786 nan 8.370 nan 0.000 0.939 128 H N -0.238 118.706 119.070 -0.210 0.000 3.046 128 H HA 0.527 5.083 4.556 0.000 0.000 0.363 128 H C -2.790 172.344 175.328 -0.323 0.000 1.203 128 H CA -1.717 54.067 56.048 -0.439 0.000 1.169 128 H CB 1.841 31.481 29.762 -0.204 0.000 1.851 128 H HN 0.206 nan 8.280 nan 0.000 0.546 129 P HA 0.092 nan 4.420 nan 0.000 0.255 129 P C -0.620 176.477 177.300 -0.338 0.000 1.301 129 P CA 0.096 62.983 63.100 -0.356 0.000 0.817 129 P CB -0.280 31.187 31.700 -0.387 0.000 1.259 130 H N 0.320 119.537 119.070 0.246 0.000 2.746 130 H HA 0.311 4.867 4.556 0.000 0.000 0.269 130 H C 0.505 175.872 175.328 0.065 0.000 1.248 130 H CA -0.240 55.881 56.048 0.122 0.000 1.258 130 H CB 0.653 30.482 29.762 0.110 0.000 1.441 130 H HN -0.188 nan 8.280 nan 0.000 0.508 131 Q N 2.028 121.819 119.800 -0.014 0.000 2.239 131 Q HA 0.248 4.588 4.340 0.000 0.000 0.219 131 Q C 1.561 177.481 176.000 -0.133 0.000 0.901 131 Q CA 0.120 55.894 55.803 -0.049 0.000 0.949 131 Q CB 0.155 28.842 28.738 -0.085 0.000 1.038 131 Q HN 0.793 nan 8.270 nan 0.000 0.458 132 A N -0.087 122.576 122.820 -0.261 0.000 1.828 132 A HA -0.110 4.210 4.320 0.000 0.000 0.215 132 A C 1.059 178.469 177.584 -0.291 0.000 1.203 132 A CA 1.634 53.389 52.037 -0.470 0.000 0.614 132 A CB 0.018 18.334 19.000 -1.141 0.000 0.844 132 A HN 0.446 nan 8.150 nan 0.000 0.445 133 Q N -3.452 116.218 119.800 -0.217 0.000 2.780 133 Q HA 0.432 4.772 4.340 0.000 0.000 0.339 133 Q C -1.781 174.257 176.000 0.063 0.000 0.746 133 Q CA -0.361 55.415 55.803 -0.044 0.000 0.898 133 Q CB 0.598 29.321 28.738 -0.024 0.000 1.293 133 Q HN 0.637 nan 8.270 nan 0.000 0.501 134 R N -0.948 119.617 120.500 0.108 0.000 2.388 134 R HA 0.219 4.559 4.340 0.000 0.000 0.157 134 R C -2.961 173.401 176.300 0.104 0.000 1.187 134 R CA -0.922 55.256 56.100 0.130 0.000 0.794 134 R CB -0.485 29.890 30.300 0.125 0.000 1.319 134 R HN 0.234 nan 8.270 nan 0.000 0.545 135 P HA -0.085 nan 4.420 nan 0.000 0.258 135 P C -0.320 177.019 177.300 0.065 0.000 1.214 135 P CA 0.477 63.624 63.100 0.078 0.000 0.872 135 P CB 0.510 32.260 31.700 0.083 0.000 0.890 136 E N 4.005 124.238 120.200 0.056 0.000 2.415 136 E HA 0.009 4.359 4.350 0.000 0.000 0.263 136 E C -0.289 176.330 176.600 0.032 0.000 0.995 136 E CA 0.135 56.561 56.400 0.044 0.000 0.915 136 E CB 0.410 30.138 29.700 0.046 0.000 0.951 136 E HN 0.284 nan 8.360 nan 0.000 0.449 137 K N 3.679 124.091 120.400 0.020 0.000 2.295 137 K HA 0.411 4.731 4.320 0.000 0.000 0.239 137 K C -0.450 176.153 176.600 0.004 0.000 0.991 137 K CA -0.916 55.377 56.287 0.010 0.000 0.845 137 K CB 1.278 33.776 32.500 -0.004 0.000 1.197 137 K HN 0.474 nan 8.250 nan 0.000 0.441 138 L N 2.749 123.972 121.223 0.001 0.000 2.475 138 L HA 0.325 4.665 4.340 0.000 0.000 0.253 138 L C 0.088 176.952 176.870 -0.010 0.000 1.137 138 L CA 0.015 54.855 54.840 -0.000 0.000 1.058 138 L CB 0.033 42.094 42.059 0.003 0.000 1.382 138 L HN 0.934 nan 8.230 nan 0.000 0.416 139 E N 0.000 120.191 120.200 -0.015 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440