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 1xxd_1_C DATA FIRST_RESID 6 DATA SEQUENCE PLEKIAPYPQ AEKGMKRQVI QLTPQEDEST LKVELLIGQT LEVDcNLHRL DATA SEQUENCE GGKLENKTLE GWGYDYYVFD KVSSNDFTRV VcPDGKKEKK FVTAYLGDAG DATA SEQUENCE MLRYNSKLPI VVYTPDNVDV KYRVWKAEEK IDNAVVR 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.306 177.300 0.011 0.000 1.155 6 P CA 0.000 63.103 63.100 0.005 0.000 0.800 6 P CB 0.000 31.706 31.700 0.010 0.000 0.726 7 L N 1.250 122.480 121.223 0.012 0.000 2.416 7 L HA 0.155 4.498 4.340 0.005 0.000 0.216 7 L C 1.546 178.462 176.870 0.077 0.000 1.098 7 L CA 1.689 56.550 54.840 0.034 0.000 0.840 7 L CB 0.190 42.252 42.059 0.004 0.000 0.981 7 L HN 0.240 nan 8.230 nan 0.000 0.462 8 E N 0.569 120.788 120.200 0.032 0.000 2.072 8 E HA -0.197 4.156 4.350 0.005 0.000 0.190 8 E C 1.939 178.511 176.600 -0.046 0.000 0.982 8 E CA 1.476 57.867 56.400 -0.015 0.000 0.803 8 E CB -0.343 29.344 29.700 -0.022 0.000 0.755 8 E HN 0.579 nan 8.360 nan 0.000 0.453 9 K N 0.917 121.314 120.400 -0.005 0.000 2.144 9 K HA -0.237 4.087 4.320 0.005 0.000 0.209 9 K C 1.908 178.516 176.600 0.013 0.000 1.047 9 K CA 1.963 58.258 56.287 0.013 0.000 0.927 9 K CB -0.580 31.937 32.500 0.028 0.000 0.716 9 K HN 0.170 nan 8.250 nan 0.000 0.454 10 I N 0.757 121.331 120.570 0.007 0.000 2.277 10 I HA -0.036 4.137 4.170 0.005 0.000 0.243 10 I C 1.110 177.093 176.117 -0.223 0.000 1.094 10 I CA 0.632 61.949 61.300 0.028 0.000 1.393 10 I CB -0.022 38.051 38.000 0.123 0.000 1.078 10 I HN 0.351 nan 8.210 nan 0.000 0.417 11 A N -0.248 122.310 122.820 -0.437 0.000 2.594 11 A HA 0.527 4.850 4.320 0.005 0.000 0.296 11 A C -2.549 174.498 177.584 -0.895 0.000 1.061 11 A CA -0.860 50.465 52.037 -1.186 0.000 0.689 11 A CB 0.529 18.540 19.000 -1.649 0.000 1.280 11 A HN -0.156 nan 8.150 nan 0.000 0.406 12 P HA 0.111 nan 4.420 nan 0.000 0.262 12 P C -0.803 176.253 177.300 -0.406 0.000 1.647 12 P CA 0.302 63.138 63.100 -0.440 0.000 0.865 12 P CB -0.993 30.539 31.700 -0.281 0.000 1.834 13 Y N 2.151 122.295 120.300 -0.261 0.000 2.729 13 Y HA 0.008 4.561 4.550 0.004 0.000 0.331 13 Y C -0.786 175.035 175.900 -0.131 0.000 1.208 13 Y CA -2.097 55.874 58.100 -0.214 0.000 1.521 13 Y CB -1.022 37.356 38.460 -0.137 0.000 1.233 13 Y HN 0.272 nan 8.280 nan 0.000 0.539 14 P HA -0.060 nan 4.420 nan 0.000 0.273 14 P C -0.459 176.931 177.300 0.149 0.000 1.252 14 P CA 0.002 63.091 63.100 -0.018 0.000 0.809 14 P CB 0.810 32.398 31.700 -0.187 0.000 1.017 15 Q N -1.474 118.397 119.800 0.118 0.000 2.333 15 Q HA 0.623 4.967 4.340 0.005 0.000 0.266 15 Q C -0.403 175.739 176.000 0.238 0.000 1.053 15 Q CA -0.921 54.979 55.803 0.162 0.000 0.890 15 Q CB 1.588 30.370 28.738 0.073 0.000 1.337 15 Q HN 0.541 nan 8.270 nan 0.000 0.474 16 A N 0.792 123.728 122.820 0.194 0.000 2.331 16 A HA 0.406 4.729 4.320 0.005 0.000 0.283 16 A C -0.265 177.387 177.584 0.112 0.000 1.142 16 A CA -0.402 51.754 52.037 0.199 0.000 0.812 16 A CB 0.289 19.370 19.000 0.136 0.000 1.074 16 A HN 0.584 nan 8.150 nan 0.000 0.497 17 E N 1.314 121.576 120.200 0.103 0.000 2.248 17 E HA 0.260 4.613 4.350 0.005 0.000 0.272 17 E C -0.460 176.176 176.600 0.059 0.000 1.008 17 E CA -0.997 55.441 56.400 0.063 0.000 0.856 17 E CB 1.061 30.789 29.700 0.047 0.000 1.120 17 E HN 0.637 nan 8.360 nan 0.000 0.397 18 K N 1.075 121.501 120.400 0.043 0.000 2.255 18 K HA -0.018 4.305 4.320 0.005 0.000 0.269 18 K C 0.321 176.946 176.600 0.043 0.000 1.158 18 K CA 0.906 57.217 56.287 0.039 0.000 1.155 18 K CB -0.888 31.629 32.500 0.029 0.000 0.889 18 K HN 0.807 nan 8.250 nan 0.000 0.440 19 G N 3.078 111.908 108.800 0.051 0.000 2.240 19 G HA2 -0.039 3.924 3.960 0.005 0.000 0.181 19 G HA3 -0.039 3.924 3.960 0.005 0.000 0.181 19 G C -0.614 174.331 174.900 0.075 0.000 1.028 19 G CA -0.194 44.939 45.100 0.055 0.000 0.760 19 G HN 0.550 nan 8.290 nan 0.000 0.508 20 M N -0.259 119.392 119.600 0.086 0.000 2.569 20 M HA 0.457 4.940 4.480 0.005 0.000 0.287 20 M C -0.716 175.651 176.300 0.112 0.000 1.130 20 M CA -0.684 54.686 55.300 0.116 0.000 0.885 20 M CB 1.987 34.680 32.600 0.154 0.000 1.759 20 M HN 0.244 nan 8.290 nan 0.000 0.515 21 K N 0.146 120.604 120.400 0.096 0.000 2.346 21 K HA 0.870 5.193 4.320 0.005 0.000 0.238 21 K C -1.006 175.568 176.600 -0.044 0.000 1.039 21 K CA -1.176 55.133 56.287 0.038 0.000 0.861 21 K CB 2.143 34.647 32.500 0.008 0.000 1.278 21 K HN 0.640 nan 8.250 nan 0.000 0.460 22 R N 1.315 121.715 120.500 -0.167 0.000 2.295 22 R HA 0.144 4.487 4.340 0.005 0.000 0.324 22 R C -0.853 175.262 176.300 -0.308 0.000 0.968 22 R CA -0.394 55.440 56.100 -0.442 0.000 0.837 22 R CB 1.065 31.083 30.300 -0.470 0.000 1.133 22 R HN 0.566 nan 8.270 nan 0.000 0.450 23 Q N 2.812 122.421 119.800 -0.318 0.000 2.274 23 Q HA 0.441 4.784 4.340 0.005 0.000 0.260 23 Q C -0.944 174.917 176.000 -0.232 0.000 0.974 23 Q CA -0.914 54.767 55.803 -0.203 0.000 0.876 23 Q CB 2.817 31.476 28.738 -0.132 0.000 1.297 23 Q HN 0.315 nan 8.270 nan 0.000 0.446 24 V N 3.083 122.881 119.914 -0.193 0.000 2.638 24 V HA 0.501 4.624 4.120 0.005 0.000 0.306 24 V C -0.486 175.482 176.094 -0.211 0.000 1.052 24 V CA -0.625 61.548 62.300 -0.212 0.000 0.885 24 V CB 2.045 33.749 31.823 -0.198 0.000 0.999 24 V HN 0.637 nan 8.190 nan 0.000 0.424 25 I N 4.357 124.764 120.570 -0.272 0.000 2.382 25 I HA 0.408 4.581 4.170 0.005 0.000 0.285 25 I C -0.339 175.592 176.117 -0.310 0.000 1.007 25 I CA -0.431 60.637 61.300 -0.387 0.000 1.142 25 I CB 1.635 39.228 38.000 -0.678 0.000 1.289 25 I HN 0.524 nan 8.210 nan 0.000 0.453 26 Q N 7.416 127.085 119.800 -0.218 0.000 2.466 26 Q HA 0.458 4.801 4.340 0.005 0.000 0.242 26 Q C -0.427 175.496 176.000 -0.129 0.000 1.046 26 Q CA -0.569 55.142 55.803 -0.152 0.000 0.841 26 Q CB 2.044 30.730 28.738 -0.085 0.000 1.193 26 Q HN 0.617 nan 8.270 nan 0.000 0.508 27 L N 1.629 122.733 121.223 -0.199 0.000 2.479 27 L HA 0.125 4.468 4.340 0.005 0.000 0.270 27 L C 1.092 177.963 176.870 0.001 0.000 1.236 27 L CA 0.097 54.843 54.840 -0.157 0.000 0.823 27 L CB 0.039 41.764 42.059 -0.556 0.000 1.098 27 L HN 0.487 nan 8.230 nan 0.000 0.500 28 T N -0.883 113.755 114.554 0.141 0.000 2.767 28 T HA 0.404 4.757 4.350 0.005 0.000 0.288 28 T C -2.438 172.382 174.700 0.200 0.000 0.963 28 T CA -2.078 60.105 62.100 0.138 0.000 1.019 28 T CB 1.130 70.073 68.868 0.124 0.000 0.923 28 T HN 0.243 nan 8.240 nan 0.000 0.468 29 P HA 0.093 nan 4.420 nan 0.000 0.260 29 P C -0.410 176.955 177.300 0.108 0.000 1.172 29 P CA 0.206 63.383 63.100 0.128 0.000 0.760 29 P CB 0.300 32.044 31.700 0.073 0.000 0.773 30 Q N 2.053 121.915 119.800 0.104 0.000 2.387 30 Q HA 0.201 4.544 4.340 0.005 0.000 0.273 30 Q C 1.088 177.097 176.000 0.016 0.000 1.089 30 Q CA -0.690 55.128 55.803 0.025 0.000 0.824 30 Q CB 1.637 30.335 28.738 -0.067 0.000 1.367 30 Q HN 0.427 nan 8.270 nan 0.000 0.443 31 E N 0.665 120.864 120.200 -0.001 0.000 2.049 31 E HA -0.178 4.175 4.350 0.005 0.000 0.198 31 E C -0.037 176.563 176.600 -0.001 0.000 1.007 31 E CA 1.237 57.638 56.400 0.002 0.000 0.809 31 E CB 0.316 30.014 29.700 -0.004 0.000 0.749 31 E HN 0.355 nan 8.360 nan 0.000 0.450 32 D N -0.322 120.066 120.400 -0.021 0.000 2.462 32 D HA 0.075 4.718 4.640 0.005 0.000 0.249 32 D C -0.243 176.028 176.300 -0.048 0.000 1.117 32 D CA -0.013 53.975 54.000 -0.021 0.000 0.900 32 D CB 0.797 41.584 40.800 -0.021 0.000 1.039 32 D HN -0.008 nan 8.370 nan 0.000 0.516 33 E N 0.626 120.817 120.200 -0.015 0.000 2.371 33 E HA -0.088 4.265 4.350 0.005 0.000 0.194 33 E C 1.857 178.467 176.600 0.016 0.000 1.012 33 E CA 0.280 56.669 56.400 -0.019 0.000 0.860 33 E CB 0.424 30.220 29.700 0.160 0.000 0.811 33 E HN 0.469 nan 8.360 nan 0.000 0.502 34 S N 0.591 116.305 115.700 0.023 0.000 2.382 34 S HA -0.145 4.328 4.470 0.005 0.000 0.228 34 S C 2.071 176.684 174.600 0.021 0.000 1.027 34 S CA 1.476 59.696 58.200 0.033 0.000 0.991 34 S CB -0.666 62.549 63.200 0.026 0.000 0.823 34 S HN 0.251 nan 8.310 nan 0.000 0.469 35 T N -0.111 114.441 114.554 -0.003 0.000 3.366 35 T HA 0.527 4.880 4.350 0.005 0.000 0.249 35 T C 0.106 174.799 174.700 -0.011 0.000 1.028 35 T CA -0.472 61.627 62.100 -0.002 0.000 0.938 35 T CB -0.738 68.123 68.868 -0.010 0.000 1.046 35 T HN 0.355 nan 8.240 nan 0.000 0.587 36 L N -0.200 121.012 121.223 -0.019 0.000 2.327 36 L HA 0.737 5.080 4.340 0.005 0.000 0.258 36 L C -0.574 176.367 176.870 0.118 0.000 1.024 36 L CA -1.302 53.518 54.840 -0.033 0.000 0.825 36 L CB 2.514 44.353 42.059 -0.367 0.000 1.386 36 L HN 0.036 nan 8.230 nan 0.000 0.417 37 K N 0.462 120.998 120.400 0.227 0.000 2.562 37 K HA 0.522 4.845 4.320 0.005 0.000 0.267 37 K C -1.791 175.029 176.600 0.367 0.000 0.938 37 K CA -0.743 55.701 56.287 0.261 0.000 0.840 37 K CB 2.875 35.446 32.500 0.119 0.000 1.390 37 K HN 0.145 nan 8.250 nan 0.000 0.428 38 V N 1.556 121.636 119.914 0.276 0.000 2.394 38 V HA 0.238 4.361 4.120 0.005 0.000 0.282 38 V C -0.177 176.023 176.094 0.177 0.000 1.031 38 V CA -0.523 61.938 62.300 0.269 0.000 0.881 38 V CB 1.323 33.211 31.823 0.110 0.000 0.982 38 V HN 0.738 nan 8.190 nan 0.000 0.451 39 E N 5.117 125.490 120.200 0.288 0.000 2.055 39 E HA 0.423 4.776 4.350 0.005 0.000 0.274 39 E C -0.632 176.056 176.600 0.147 0.000 0.949 39 E CA -0.550 55.960 56.400 0.183 0.000 0.775 39 E CB 0.914 30.873 29.700 0.433 0.000 1.097 39 E HN 0.620 nan 8.360 nan 0.000 0.404 40 L N 4.140 125.375 121.223 0.020 0.000 2.479 40 L HA 0.148 4.491 4.340 0.005 0.000 0.270 40 L C 0.234 177.122 176.870 0.029 0.000 1.236 40 L CA 0.041 54.882 54.840 0.002 0.000 0.823 40 L CB 0.388 42.373 42.059 -0.124 0.000 1.098 40 L HN 0.648 nan 8.230 nan 0.000 0.500 41 L N 3.593 124.841 121.223 0.041 0.000 2.457 41 L HA 0.390 4.733 4.340 0.005 0.000 0.259 41 L C -0.857 176.036 176.870 0.038 0.000 1.377 41 L CA -0.159 54.720 54.840 0.064 0.000 0.887 41 L CB 1.071 43.240 42.059 0.184 0.000 1.085 41 L HN 0.447 nan 8.230 nan 0.000 0.509 42 I N 1.297 121.771 120.570 -0.159 0.000 2.342 42 I HA 0.696 4.869 4.170 0.005 0.000 0.291 42 I C 0.908 176.824 176.117 -0.336 0.000 1.010 42 I CA 0.130 61.231 61.300 -0.331 0.000 1.308 42 I CB 1.339 38.828 38.000 -0.852 0.000 1.400 42 I HN 0.512 nan 8.210 nan 0.000 0.488 43 G N 5.142 113.840 108.800 -0.171 0.000 2.510 43 G HA2 0.582 4.545 3.960 0.005 0.000 0.277 43 G HA3 0.582 4.545 3.960 0.005 0.000 0.277 43 G C -1.978 172.982 174.900 0.100 0.000 1.223 43 G CA -0.526 44.410 45.100 -0.273 0.000 0.887 43 G HN 0.594 nan 8.290 nan 0.000 0.485 44 Q N -0.750 119.119 119.800 0.115 0.000 2.438 44 Q HA 0.520 4.863 4.340 0.005 0.000 0.272 44 Q C -1.407 174.830 176.000 0.396 0.000 0.994 44 Q CA -0.800 55.241 55.803 0.397 0.000 0.887 44 Q CB 1.175 30.027 28.738 0.189 0.000 1.432 44 Q HN 0.421 nan 8.270 nan 0.000 0.392 45 T N 3.074 117.900 114.554 0.454 0.000 2.888 45 T HA 0.427 4.780 4.350 0.005 0.000 0.301 45 T C -0.296 174.508 174.700 0.175 0.000 1.001 45 T CA 0.287 62.585 62.100 0.329 0.000 1.147 45 T CB -0.012 68.959 68.868 0.173 0.000 0.931 45 T HN 0.402 nan 8.240 nan 0.000 0.541 46 L N 2.424 123.731 121.223 0.140 0.000 2.469 46 L HA 0.363 4.706 4.340 0.005 0.000 0.256 46 L C -0.282 176.634 176.870 0.076 0.000 1.006 46 L CA -0.847 54.049 54.840 0.094 0.000 0.832 46 L CB 2.521 44.630 42.059 0.084 0.000 1.421 46 L HN 0.563 nan 8.230 nan 0.000 0.410 47 E N 2.160 122.395 120.200 0.058 0.000 1.936 47 E HA 0.277 4.630 4.350 0.005 0.000 0.267 47 E C -0.447 176.174 176.600 0.036 0.000 1.076 47 E CA -0.277 56.150 56.400 0.044 0.000 0.870 47 E CB 1.006 30.725 29.700 0.031 0.000 1.093 47 E HN 0.351 nan 8.360 nan 0.000 0.411 48 V N -0.105 119.834 119.914 0.041 0.000 3.406 48 V HA 0.458 4.581 4.120 0.005 0.000 0.305 48 V C 0.198 176.302 176.094 0.017 0.000 1.136 48 V CA -0.552 61.765 62.300 0.029 0.000 1.011 48 V CB 1.781 33.632 31.823 0.047 0.000 1.221 48 V HN 0.522 nan 8.190 nan 0.000 0.454 49 D N -0.512 119.887 120.400 -0.001 0.000 3.093 49 D HA 0.128 4.771 4.640 0.005 0.000 0.200 49 D C 1.057 177.392 176.300 0.058 0.000 1.344 49 D CA 0.783 54.786 54.000 0.006 0.000 1.133 49 D CB 0.651 41.428 40.800 -0.039 0.000 1.188 49 D HN 0.947 nan 8.370 nan 0.000 0.583 50 c N -0.849 117.785 118.600 0.058 0.000 2.754 50 c HA 0.502 5.075 4.570 0.005 0.000 0.276 50 c C 1.174 175.402 174.090 0.231 0.000 1.264 50 c CA -0.282 56.148 56.329 0.168 0.000 1.700 50 c CB -1.943 40.623 42.510 0.094 0.000 1.885 50 c HN 0.406 nan 8.230 nan 0.000 0.607 51 N N 0.195 118.858 118.700 -0.062 0.000 2.646 51 N HA 0.216 4.959 4.740 0.005 0.000 0.214 51 N C 0.066 175.159 175.510 -0.695 0.000 1.042 51 N CA -0.289 52.618 53.050 -0.239 0.000 0.925 51 N CB 0.138 38.570 38.487 -0.093 0.000 1.383 51 N HN 0.370 nan 8.380 nan 0.000 0.439 52 L N 2.141 123.169 121.223 -0.325 0.000 2.433 52 L HA 0.044 4.387 4.340 0.005 0.000 0.275 52 L C -0.098 176.570 176.870 -0.337 0.000 1.128 52 L CA 0.426 55.173 54.840 -0.155 0.000 0.875 52 L CB 0.253 42.379 42.059 0.112 0.000 1.171 52 L HN 0.381 nan 8.230 nan 0.000 0.463 53 H N 2.910 122.028 119.070 0.080 0.000 3.436 53 H HA 0.351 4.910 4.556 0.005 0.000 0.244 53 H C 0.101 175.440 175.328 0.019 0.000 1.009 53 H CA -0.582 55.491 56.048 0.042 0.000 1.129 53 H CB 0.777 30.560 29.762 0.036 0.000 1.473 53 H HN 0.467 nan 8.280 nan 0.000 0.510 54 R N 0.490 121.051 120.500 0.101 0.000 2.869 54 R HA 0.597 4.940 4.340 0.005 0.000 0.263 54 R C -1.706 174.608 176.300 0.023 0.000 1.066 54 R CA -0.786 55.352 56.100 0.062 0.000 0.960 54 R CB 2.171 32.523 30.300 0.086 0.000 1.221 54 R HN -0.067 nan 8.270 nan 0.000 0.474 55 L N 0.339 121.586 121.223 0.040 0.000 2.362 55 L HA 0.528 4.871 4.340 0.005 0.000 0.271 55 L C 0.325 177.240 176.870 0.074 0.000 1.002 55 L CA -1.014 53.852 54.840 0.044 0.000 0.818 55 L CB 2.163 44.263 42.059 0.067 0.000 1.298 55 L HN 0.769 nan 8.230 nan 0.000 0.420 56 G N 0.927 109.741 108.800 0.023 0.000 2.365 56 G HA2 0.512 4.475 3.960 0.005 0.000 0.249 56 G HA3 0.512 4.475 3.960 0.005 0.000 0.249 56 G C -0.062 174.827 174.900 -0.018 0.000 1.288 56 G CA 0.346 45.445 45.100 -0.001 0.000 0.887 56 G HN 0.856 nan 8.290 nan 0.000 0.524 57 G N 0.478 109.238 108.800 -0.066 0.000 2.489 57 G HA2 0.540 4.503 3.960 0.005 0.000 0.291 57 G HA3 0.540 4.503 3.960 0.005 0.000 0.291 57 G C -1.632 173.106 174.900 -0.270 0.000 1.487 57 G CA -0.838 44.035 45.100 -0.379 0.000 0.795 57 G HN 0.674 nan 8.290 nan 0.000 0.513 58 K N 0.148 120.272 120.400 -0.460 0.000 2.553 58 K HA 0.561 4.884 4.320 0.005 0.000 0.250 58 K C -1.513 175.031 176.600 -0.093 0.000 0.953 58 K CA -0.786 55.411 56.287 -0.150 0.000 0.800 58 K CB 2.290 34.727 32.500 -0.105 0.000 1.243 58 K HN 0.398 nan 8.250 nan 0.000 0.435 59 L N 3.080 124.372 121.223 0.115 0.000 2.292 59 L HA 0.407 4.750 4.340 0.005 0.000 0.284 59 L C -0.807 176.139 176.870 0.127 0.000 1.065 59 L CA 0.143 55.113 54.840 0.217 0.000 0.806 59 L CB 1.265 43.480 42.059 0.259 0.000 1.175 59 L HN 0.582 nan 8.230 nan 0.000 0.431 60 E N 2.984 123.252 120.200 0.113 0.000 2.187 60 E HA 0.336 4.689 4.350 0.005 0.000 0.268 60 E C -0.985 175.611 176.600 -0.008 0.000 0.896 60 E CA -0.485 55.934 56.400 0.032 0.000 0.766 60 E CB 1.016 30.707 29.700 -0.014 0.000 1.142 60 E HN 0.474 nan 8.360 nan 0.000 0.408 61 N N 3.532 122.188 118.700 -0.072 0.000 2.455 61 N HA 0.222 4.965 4.740 0.005 0.000 0.280 61 N C -1.101 174.195 175.510 -0.357 0.000 1.055 61 N CA -0.032 52.857 53.050 -0.268 0.000 0.961 61 N CB 0.591 38.972 38.487 -0.177 0.000 1.121 61 N HN 0.347 nan 8.380 nan 0.000 0.476 62 K N 1.406 121.435 120.400 -0.617 0.000 2.400 62 K HA 0.474 4.797 4.320 0.005 0.000 0.246 62 K C -0.805 175.482 176.600 -0.522 0.000 0.995 62 K CA -0.751 55.152 56.287 -0.640 0.000 0.840 62 K CB 1.776 33.663 32.500 -1.022 0.000 1.293 62 K HN 0.433 nan 8.250 nan 0.000 0.445 63 T N 1.370 115.802 114.554 -0.204 0.000 2.856 63 T HA 0.294 4.647 4.350 0.005 0.000 0.283 63 T C -0.907 173.918 174.700 0.208 0.000 1.008 63 T CA -0.695 61.419 62.100 0.023 0.000 0.997 63 T CB 1.138 70.024 68.868 0.030 0.000 0.992 63 T HN 0.216 nan 8.240 nan 0.000 0.454 64 L N 3.120 124.505 121.223 0.269 0.000 2.313 64 L HA 0.297 4.640 4.340 0.005 0.000 0.282 64 L C 0.635 177.623 176.870 0.195 0.000 1.092 64 L CA -0.301 54.664 54.840 0.208 0.000 0.831 64 L CB 0.304 42.362 42.059 -0.001 0.000 1.159 64 L HN 0.679 nan 8.230 nan 0.000 0.442 65 E N 4.464 124.759 120.200 0.159 0.000 2.606 65 E HA 0.200 4.553 4.350 0.005 0.000 0.248 65 E C 1.062 177.749 176.600 0.145 0.000 1.005 65 E CA 0.914 57.389 56.400 0.125 0.000 0.946 65 E CB 0.019 29.770 29.700 0.085 0.000 0.928 65 E HN 0.926 nan 8.360 nan 0.000 0.494 66 G N 3.365 112.198 108.800 0.054 0.000 2.160 66 G HA2 -0.264 3.699 3.960 0.005 0.000 0.251 66 G HA3 -0.264 3.699 3.960 0.005 0.000 0.251 66 G C 0.009 174.767 174.900 -0.236 0.000 1.008 66 G CA 0.512 45.566 45.100 -0.076 0.000 0.724 66 G HN 0.738 nan 8.290 nan 0.000 0.514 67 W N -2.030 119.194 121.300 -0.126 0.000 4.545 67 W HA 0.412 5.075 4.660 0.005 0.000 0.198 67 W C 1.998 178.462 176.519 -0.092 0.000 1.012 67 W CA 1.201 58.405 57.345 -0.234 0.000 1.903 67 W CB -0.031 29.160 29.460 -0.447 0.000 0.746 67 W HN 1.068 nan 8.180 nan 0.000 0.948 68 G N -1.127 107.838 108.800 0.275 0.000 2.232 68 G HA2 -0.260 3.703 3.960 0.005 0.000 0.226 68 G HA3 -0.260 3.703 3.960 0.005 0.000 0.226 68 G C -0.053 175.093 174.900 0.411 0.000 0.996 68 G CA -0.021 45.249 45.100 0.284 0.000 0.626 68 G HN 0.031 nan 8.290 nan 0.000 0.509 69 Y N 2.011 122.432 120.300 0.201 0.000 2.385 69 Y HA 0.506 5.059 4.550 0.005 0.000 0.346 69 Y C 0.693 176.691 175.900 0.163 0.000 1.270 69 Y CA -0.797 57.407 58.100 0.174 0.000 1.472 69 Y CB 0.316 38.865 38.460 0.148 0.000 1.354 69 Y HN 0.119 nan 8.280 nan 0.000 0.611 70 D N 0.053 120.627 120.400 0.290 0.000 2.342 70 D HA 0.382 5.025 4.640 0.005 0.000 0.243 70 D C -1.317 175.081 176.300 0.164 0.000 1.019 70 D CA -0.290 53.761 54.000 0.084 0.000 0.864 70 D CB 1.729 42.450 40.800 -0.131 0.000 1.315 70 D HN 0.473 nan 8.370 nan 0.000 0.468 71 Y N -1.167 119.047 120.300 -0.143 0.000 2.401 71 Y HA 0.553 5.106 4.550 0.005 0.000 0.330 71 Y C -1.806 173.994 175.900 -0.165 0.000 1.071 71 Y CA -1.301 56.783 58.100 -0.027 0.000 1.049 71 Y CB 0.283 38.872 38.460 0.215 0.000 1.239 71 Y HN 0.182 nan 8.280 nan 0.000 0.437 72 Y N 2.756 123.148 120.300 0.153 0.000 2.320 72 Y HA 0.664 5.217 4.550 0.005 0.000 0.324 72 Y C -0.320 175.719 175.900 0.231 0.000 1.190 72 Y CA -1.351 56.802 58.100 0.088 0.000 1.215 72 Y CB 1.681 40.184 38.460 0.073 0.000 1.221 72 Y HN 0.533 nan 8.280 nan 0.000 0.486 73 V N 3.684 123.770 119.914 0.288 0.000 2.483 73 V HA 0.251 4.374 4.120 0.005 0.000 0.297 73 V C -1.140 175.128 176.094 0.290 0.000 1.027 73 V CA -0.982 61.494 62.300 0.293 0.000 0.855 73 V CB 1.436 33.348 31.823 0.149 0.000 0.995 73 V HN 0.551 nan 8.190 nan 0.000 0.424 74 F N 6.421 126.458 119.950 0.146 0.000 2.405 74 F HA 0.638 5.167 4.527 0.004 0.000 0.355 74 F C 0.297 176.145 175.800 0.079 0.000 1.121 74 F CA -0.457 57.602 58.000 0.098 0.000 1.112 74 F CB 0.767 39.823 39.000 0.093 0.000 1.126 74 F HN 0.750 nan 8.300 nan 0.000 0.481 75 D N 3.811 123.989 120.400 -0.371 0.000 2.837 75 D HA 0.234 4.877 4.640 0.005 0.000 0.294 75 D C -0.987 175.080 176.300 -0.388 0.000 1.158 75 D CA -0.666 53.183 54.000 -0.253 0.000 1.073 75 D CB 0.641 41.373 40.800 -0.115 0.000 1.419 75 D HN 0.204 nan 8.370 nan 0.000 0.584 76 K N -0.255 120.022 120.400 -0.205 0.000 4.040 76 K HA -0.076 4.247 4.320 0.005 0.000 0.279 76 K C -0.761 175.720 176.600 -0.199 0.000 0.890 76 K CA 0.265 56.449 56.287 -0.172 0.000 0.782 76 K CB -1.951 30.452 32.500 -0.161 0.000 1.613 76 K HN 0.374 nan 8.250 nan 0.000 0.440 77 V N 1.364 121.202 119.914 -0.126 0.000 2.394 77 V HA 0.294 4.417 4.120 0.005 0.000 0.282 77 V C 0.655 176.740 176.094 -0.016 0.000 1.031 77 V CA -0.652 61.618 62.300 -0.050 0.000 0.881 77 V CB 1.991 33.857 31.823 0.072 0.000 0.982 77 V HN 0.427 nan 8.190 nan 0.000 0.451 78 S N 2.775 118.465 115.700 -0.016 0.000 2.537 78 S HA 0.528 5.001 4.470 0.005 0.000 0.301 78 S C 0.470 175.057 174.600 -0.023 0.000 1.092 78 S CA -0.594 57.586 58.200 -0.035 0.000 1.048 78 S CB 1.846 65.003 63.200 -0.072 0.000 1.053 78 S HN 0.678 nan 8.310 nan 0.000 0.501 79 S N 1.079 116.761 115.700 -0.030 0.000 2.855 79 S HA 0.229 4.702 4.470 0.005 0.000 0.249 79 S C 0.067 174.655 174.600 -0.021 0.000 1.033 79 S CA -0.615 57.582 58.200 -0.005 0.000 1.038 79 S CB -0.470 62.753 63.200 0.039 0.000 0.960 79 S HN 0.854 nan 8.310 nan 0.000 0.548 80 N N 0.052 118.644 118.700 -0.180 0.000 2.646 80 N HA 0.206 4.949 4.740 0.005 0.000 0.296 80 N C -1.872 172.903 175.510 -1.225 0.000 1.886 80 N CA -0.569 52.205 53.050 -0.461 0.000 0.855 80 N CB 0.688 39.106 38.487 -0.115 0.000 1.336 80 N HN -0.082 nan 8.380 nan 0.000 0.496 81 D N 1.988 121.855 120.400 -0.889 0.000 2.460 81 D HA 0.276 4.919 4.640 0.005 0.000 0.232 81 D C -0.761 175.179 176.300 -0.601 0.000 1.079 81 D CA 0.004 53.584 54.000 -0.699 0.000 0.864 81 D CB 0.701 41.323 40.800 -0.297 0.000 1.048 81 D HN 0.384 nan 8.370 nan 0.000 0.523 82 F N -1.308 118.601 119.950 -0.069 0.000 2.629 82 F HA 0.494 5.023 4.527 0.004 0.000 0.316 82 F C 1.006 176.768 175.800 -0.064 0.000 1.081 82 F CA -1.349 56.582 58.000 -0.115 0.000 0.954 82 F CB 0.594 39.507 39.000 -0.144 0.000 1.337 82 F HN -0.055 nan 8.300 nan 0.000 0.474 83 T N -1.318 113.343 114.554 0.179 0.000 2.689 83 T HA 0.330 4.683 4.350 0.005 0.000 0.308 83 T C 0.404 175.182 174.700 0.129 0.000 1.021 83 T CA -0.819 61.363 62.100 0.137 0.000 0.973 83 T CB 0.485 69.438 68.868 0.142 0.000 1.113 83 T HN 0.676 nan 8.240 nan 0.000 0.522 84 R N 0.171 120.722 120.500 0.085 0.000 2.865 84 R HA 0.441 4.784 4.340 0.005 0.000 0.370 84 R C -0.742 175.580 176.300 0.037 0.000 1.168 84 R CA -0.339 55.797 56.100 0.059 0.000 1.058 84 R CB -0.568 29.762 30.300 0.051 0.000 1.419 84 R HN 0.406 nan 8.270 nan 0.000 0.580 85 V N 0.639 120.576 119.914 0.037 0.000 2.612 85 V HA 0.288 4.411 4.120 0.005 0.000 0.301 85 V C 0.536 176.635 176.094 0.008 0.000 1.046 85 V CA -0.930 61.387 62.300 0.028 0.000 0.946 85 V CB 2.628 34.478 31.823 0.045 0.000 1.003 85 V HN -0.024 nan 8.190 nan 0.000 0.459 86 V N 3.353 123.270 119.914 0.004 0.000 2.834 86 V HA 0.448 4.571 4.120 0.005 0.000 0.301 86 V C -0.224 175.866 176.094 -0.006 0.000 1.066 86 V CA 0.154 62.449 62.300 -0.007 0.000 1.052 86 V CB 1.350 33.169 31.823 -0.006 0.000 1.021 86 V HN 1.074 nan 8.190 nan 0.000 0.480 87 c N 5.473 124.063 118.600 -0.016 0.000 3.171 87 c HA 0.523 5.096 4.570 0.005 0.000 0.336 87 c C -1.943 172.137 174.090 -0.016 0.000 1.198 87 c CA -1.041 55.281 56.329 -0.012 0.000 1.319 87 c CB 1.536 44.041 42.510 -0.009 0.000 1.682 87 c HN 0.944 nan 8.230 nan 0.000 0.497 88 P HA 0.371 nan 4.420 nan 0.000 0.285 88 P C -1.238 176.053 177.300 -0.015 0.000 1.282 88 P CA 0.216 63.309 63.100 -0.011 0.000 0.778 88 P CB 0.419 32.115 31.700 -0.006 0.000 1.222 89 D N -4.381 116.011 120.400 -0.013 0.000 2.419 89 D HA 0.446 5.089 4.640 0.005 0.000 0.234 89 D C 0.439 176.733 176.300 -0.010 0.000 1.014 89 D CA -0.487 53.503 54.000 -0.015 0.000 0.919 89 D CB 0.869 41.659 40.800 -0.017 0.000 1.366 89 D HN 0.720 nan 8.370 nan 0.000 0.490 90 G N 0.576 109.370 108.800 -0.010 0.000 2.182 90 G HA2 -0.257 3.706 3.960 0.005 0.000 0.248 90 G HA3 -0.257 3.706 3.960 0.005 0.000 0.248 90 G C 0.284 175.183 174.900 -0.002 0.000 1.042 90 G CA 0.657 45.754 45.100 -0.005 0.000 0.775 90 G HN 0.922 nan 8.290 nan 0.000 0.501 91 K N -0.913 119.486 120.400 -0.002 0.000 2.702 91 K HA 0.304 4.627 4.320 0.005 0.000 0.182 91 K C 0.529 177.132 176.600 0.005 0.000 1.167 91 K CA -0.535 55.753 56.287 0.002 0.000 1.128 91 K CB 0.404 32.906 32.500 0.003 0.000 0.838 91 K HN 0.108 nan 8.250 nan 0.000 0.491 92 K N 1.812 122.214 120.400 0.002 0.000 2.484 92 K HA 0.015 4.338 4.320 0.005 0.000 0.280 92 K C -0.327 176.283 176.600 0.016 0.000 1.013 92 K CA 0.385 56.675 56.287 0.005 0.000 1.029 92 K CB 0.877 33.377 32.500 -0.000 0.000 0.902 92 K HN 0.417 nan 8.250 nan 0.000 0.481 93 E N 1.832 122.047 120.200 0.025 0.000 2.292 93 E HA 0.161 4.514 4.350 0.005 0.000 0.258 93 E C -0.720 175.904 176.600 0.040 0.000 1.115 93 E CA -0.570 55.850 56.400 0.033 0.000 0.929 93 E CB 0.995 30.720 29.700 0.041 0.000 1.161 93 E HN 0.241 nan 8.360 nan 0.000 0.453 94 K N 2.224 122.651 120.400 0.045 0.000 2.579 94 K HA 0.224 4.547 4.320 0.005 0.000 0.225 94 K C -0.943 175.701 176.600 0.074 0.000 0.992 94 K CA -0.286 56.035 56.287 0.056 0.000 1.018 94 K CB 0.769 33.295 32.500 0.044 0.000 1.249 94 K HN 0.227 nan 8.250 nan 0.000 0.489 95 K N 2.225 122.681 120.400 0.094 0.000 2.303 95 K HA 0.375 4.698 4.320 0.005 0.000 0.233 95 K C -1.154 175.561 176.600 0.193 0.000 1.046 95 K CA -0.863 55.498 56.287 0.124 0.000 0.895 95 K CB 0.728 33.290 32.500 0.103 0.000 1.220 95 K HN 0.295 nan 8.250 nan 0.000 0.470 96 F N 3.445 123.414 119.950 0.031 0.000 2.318 96 F HA 0.217 4.747 4.527 0.004 0.000 0.356 96 F C -0.508 175.317 175.800 0.041 0.000 1.109 96 F CA -1.176 56.841 58.000 0.027 0.000 1.234 96 F CB 0.003 39.010 39.000 0.012 0.000 1.545 96 F HN 0.154 nan 8.300 nan 0.000 0.534 97 V N 3.447 123.253 119.914 -0.181 0.000 2.599 97 V HA 0.463 4.586 4.120 0.005 0.000 0.300 97 V C 0.337 176.154 176.094 -0.462 0.000 1.034 97 V CA 0.349 62.521 62.300 -0.213 0.000 1.115 97 V CB -0.064 31.723 31.823 -0.059 0.000 0.934 97 V HN 0.773 nan 8.190 nan 0.000 0.485 98 T N 2.700 117.043 114.554 -0.352 0.000 2.938 98 T HA 0.887 5.240 4.350 0.005 0.000 0.285 98 T C 0.071 174.716 174.700 -0.092 0.000 1.028 98 T CA -0.334 61.563 62.100 -0.339 0.000 1.005 98 T CB 1.709 70.398 68.868 -0.298 0.000 1.157 98 T HN 1.641 nan 8.240 nan 0.000 0.550 99 A N 0.180 122.984 122.820 -0.028 0.000 2.264 99 A HA 0.596 4.919 4.320 0.005 0.000 0.304 99 A C -1.079 176.594 177.584 0.148 0.000 1.100 99 A CA -0.784 51.333 52.037 0.134 0.000 0.839 99 A CB 0.218 19.430 19.000 0.352 0.000 1.121 99 A HN 0.873 nan 8.150 nan 0.000 0.496 100 Y N 2.043 122.384 120.300 0.069 0.000 2.535 100 Y HA 0.380 4.933 4.550 0.005 0.000 0.349 100 Y C 0.523 176.463 175.900 0.066 0.000 0.992 100 Y CA -0.375 57.753 58.100 0.048 0.000 1.248 100 Y CB 0.333 38.812 38.460 0.032 0.000 1.124 100 Y HN 0.496 nan 8.280 nan 0.000 0.520 101 L N 4.798 125.843 121.223 -0.295 0.000 2.477 101 L HA 0.212 4.555 4.340 0.005 0.000 0.220 101 L C 1.726 178.359 176.870 -0.394 0.000 1.106 101 L CA 0.531 55.245 54.840 -0.209 0.000 0.851 101 L CB -0.744 41.242 42.059 -0.123 0.000 0.994 101 L HN 0.959 nan 8.230 nan 0.000 0.462 102 G N 1.282 109.557 108.800 -0.874 0.000 2.556 102 G HA2 -0.361 3.603 3.960 0.005 0.000 0.283 102 G HA3 -0.361 3.603 3.960 0.005 0.000 0.283 102 G C 0.359 175.068 174.900 -0.318 0.000 1.177 102 G CA 0.461 45.152 45.100 -0.681 0.000 0.978 102 G HN 0.261 nan 8.290 nan 0.000 0.554 103 D N 0.986 121.281 120.400 -0.175 0.000 2.249 103 D HA 0.241 4.884 4.640 0.005 0.000 0.205 103 D C 2.675 178.912 176.300 -0.106 0.000 0.962 103 D CA 1.533 55.455 54.000 -0.129 0.000 0.860 103 D CB -0.650 40.106 40.800 -0.074 0.000 0.955 103 D HN 0.780 nan 8.370 nan 0.000 0.505 104 A N 0.944 123.716 122.820 -0.081 0.000 2.125 104 A HA 0.005 4.328 4.320 0.005 0.000 0.219 104 A C 2.268 179.808 177.584 -0.073 0.000 1.156 104 A CA 1.662 53.679 52.037 -0.034 0.000 0.671 104 A CB -0.828 18.176 19.000 0.007 0.000 0.794 104 A HN 0.291 nan 8.150 nan 0.000 0.459 105 G N -1.500 107.222 108.800 -0.130 0.000 2.464 105 G HA2 0.095 4.058 3.960 0.005 0.000 0.217 105 G HA3 0.095 4.058 3.960 0.005 0.000 0.217 105 G C 0.741 175.546 174.900 -0.159 0.000 1.138 105 G CA 0.126 45.135 45.100 -0.153 0.000 0.793 105 G HN 0.351 nan 8.290 nan 0.000 0.539 106 M N 1.492 120.996 119.600 -0.161 0.000 2.105 106 M HA 0.415 4.898 4.480 0.005 0.000 0.350 106 M C -0.659 175.583 176.300 -0.097 0.000 1.308 106 M CA 0.111 55.317 55.300 -0.158 0.000 1.108 106 M CB 0.815 33.281 32.600 -0.223 0.000 1.622 106 M HN -0.068 nan 8.290 nan 0.000 0.468 107 L N 2.154 123.333 121.223 -0.074 0.000 2.333 107 L HA 0.620 4.963 4.340 0.005 0.000 0.269 107 L C 0.345 177.228 176.870 0.022 0.000 1.010 107 L CA -1.129 53.693 54.840 -0.030 0.000 0.818 107 L CB 1.806 43.816 42.059 -0.082 0.000 1.306 107 L HN 0.621 nan 8.230 nan 0.000 0.430 108 R N 0.544 121.073 120.500 0.048 0.000 2.590 108 R HA 0.056 4.399 4.340 0.005 0.000 0.274 108 R C -1.068 175.298 176.300 0.109 0.000 1.061 108 R CA -0.169 55.981 56.100 0.082 0.000 1.081 108 R CB 0.379 30.721 30.300 0.070 0.000 0.984 108 R HN 0.500 nan 8.270 nan 0.000 0.448 109 Y N 4.543 124.859 120.300 0.027 0.000 2.436 109 Y HA 0.146 4.699 4.550 0.006 0.000 0.343 109 Y C -0.639 175.272 175.900 0.018 0.000 1.008 109 Y CA 0.131 58.248 58.100 0.029 0.000 1.241 109 Y CB 0.420 38.908 38.460 0.047 0.000 1.153 109 Y HN 0.568 nan 8.280 nan 0.000 0.521 110 N N 3.252 121.922 118.700 -0.050 0.000 2.607 110 N HA 0.035 4.778 4.740 0.005 0.000 0.271 110 N C 0.081 175.521 175.510 -0.117 0.000 1.142 110 N CA 0.186 53.231 53.050 -0.009 0.000 0.810 110 N CB 1.115 39.593 38.487 -0.014 0.000 1.306 110 N HN 0.657 nan 8.380 nan 0.000 0.536 111 S N 2.250 117.913 115.700 -0.062 0.000 2.507 111 S HA -0.060 4.413 4.470 0.005 0.000 0.235 111 S C 1.412 175.979 174.600 -0.056 0.000 0.988 111 S CA 0.692 58.841 58.200 -0.086 0.000 0.944 111 S CB 0.051 63.273 63.200 0.037 0.000 0.762 111 S HN 0.500 nan 8.310 nan 0.000 0.526 112 K N 0.291 120.669 120.400 -0.037 0.000 2.211 112 K HA 0.172 4.495 4.320 0.005 0.000 0.203 112 K C 0.169 176.722 176.600 -0.079 0.000 1.050 112 K CA 0.702 56.965 56.287 -0.039 0.000 0.945 112 K CB -0.146 32.337 32.500 -0.029 0.000 0.732 112 K HN 0.405 nan 8.250 nan 0.000 0.451 113 L N 1.327 122.483 121.223 -0.111 0.000 2.401 113 L HA 0.356 4.699 4.340 0.005 0.000 0.266 113 L C -2.488 174.312 176.870 -0.117 0.000 0.991 113 L CA -2.428 52.329 54.840 -0.138 0.000 0.818 113 L CB 2.163 44.084 42.059 -0.229 0.000 1.321 113 L HN -0.105 nan 8.230 nan 0.000 0.413 114 P HA 0.194 nan 4.420 nan 0.000 0.276 114 P C -0.598 176.620 177.300 -0.137 0.000 1.235 114 P CA -0.119 62.899 63.100 -0.137 0.000 0.772 114 P CB 0.891 32.512 31.700 -0.131 0.000 0.871 115 I N 3.698 124.171 120.570 -0.161 0.000 2.421 115 I HA 0.084 4.257 4.170 0.005 0.000 0.291 115 I C 0.486 176.537 176.117 -0.110 0.000 1.089 115 I CA -0.402 60.850 61.300 -0.081 0.000 1.354 115 I CB 0.554 38.455 38.000 -0.166 0.000 1.413 115 I HN 0.049 nan 8.210 nan 0.000 0.513 116 V N 7.934 127.810 119.914 -0.063 0.000 2.439 116 V HA 0.425 4.548 4.120 0.005 0.000 0.282 116 V C 0.135 176.277 176.094 0.080 0.000 1.039 116 V CA -0.494 61.709 62.300 -0.162 0.000 0.913 116 V CB 1.896 33.444 31.823 -0.457 0.000 0.983 116 V HN 0.410 nan 8.190 nan 0.000 0.460 117 V N 4.894 124.789 119.914 -0.031 0.000 2.760 117 V HA 0.508 4.631 4.120 0.005 0.000 0.309 117 V C -1.396 174.693 176.094 -0.009 0.000 1.077 117 V CA -0.877 61.500 62.300 0.128 0.000 0.910 117 V CB 2.122 33.986 31.823 0.069 0.000 1.008 117 V HN 0.720 nan 8.190 nan 0.000 0.424 118 Y N 2.092 122.487 120.300 0.157 0.000 2.352 118 Y HA 0.742 5.294 4.550 0.004 0.000 0.339 118 Y C 0.625 176.624 175.900 0.166 0.000 0.992 118 Y CA -0.586 57.594 58.100 0.134 0.000 1.100 118 Y CB 2.227 40.775 38.460 0.148 0.000 1.192 118 Y HN 0.780 nan 8.280 nan 0.000 0.458 119 T N 0.753 115.457 114.554 0.250 0.000 2.868 119 T HA 0.558 4.911 4.350 0.005 0.000 0.306 119 T C -3.163 171.653 174.700 0.194 0.000 1.224 119 T CA -2.758 59.494 62.100 0.254 0.000 1.012 119 T CB 2.126 71.102 68.868 0.181 0.000 1.221 119 T HN 0.092 nan 8.240 nan 0.000 0.499 120 P HA 0.112 nan 4.420 nan 0.000 0.269 120 P C 0.356 177.721 177.300 0.110 0.000 1.205 120 P CA -0.017 63.168 63.100 0.142 0.000 0.780 120 P CB 0.352 32.138 31.700 0.143 0.000 0.858 121 D N 0.536 120.986 120.400 0.084 0.000 2.116 121 D HA -0.171 4.472 4.640 0.005 0.000 0.193 121 D C 0.952 177.290 176.300 0.062 0.000 0.998 121 D CA 1.621 55.659 54.000 0.064 0.000 0.836 121 D CB -0.854 39.977 40.800 0.052 0.000 0.951 121 D HN 0.620 nan 8.370 nan 0.000 0.449 122 N N 0.147 118.889 118.700 0.071 0.000 2.466 122 N HA 0.140 4.883 4.740 0.005 0.000 0.251 122 N C -0.849 174.718 175.510 0.094 0.000 1.164 122 N CA -0.230 52.864 53.050 0.073 0.000 0.888 122 N CB 0.595 39.123 38.487 0.068 0.000 1.177 122 N HN -0.119 nan 8.380 nan 0.000 0.498 123 V N 1.065 121.038 119.914 0.098 0.000 2.482 123 V HA 0.211 4.334 4.120 0.005 0.000 0.295 123 V C -0.934 175.211 176.094 0.084 0.000 1.026 123 V CA -0.964 61.404 62.300 0.113 0.000 0.856 123 V CB 1.718 33.627 31.823 0.143 0.000 1.001 123 V HN 0.247 nan 8.190 nan 0.000 0.424 124 D N 3.029 123.496 120.400 0.111 0.000 2.332 124 D HA 0.591 5.234 4.640 0.005 0.000 0.252 124 D C -0.590 175.758 176.300 0.081 0.000 1.050 124 D CA -0.333 53.706 54.000 0.066 0.000 0.970 124 D CB 2.749 43.556 40.800 0.012 0.000 1.141 124 D HN 0.243 nan 8.370 nan 0.000 0.485 125 V N 1.478 121.411 119.914 0.032 0.000 2.443 125 V HA 0.256 4.380 4.120 0.005 0.000 0.293 125 V C 0.150 176.293 176.094 0.080 0.000 1.021 125 V CA -0.614 61.704 62.300 0.031 0.000 0.848 125 V CB 1.511 33.317 31.823 -0.029 0.000 0.998 125 V HN 0.333 nan 8.190 nan 0.000 0.424 126 K N 3.765 124.249 120.400 0.141 0.000 2.303 126 K HA 0.831 5.154 4.320 0.005 0.000 0.233 126 K C -1.452 175.310 176.600 0.271 0.000 1.046 126 K CA -0.809 55.580 56.287 0.169 0.000 0.895 126 K CB 2.332 34.876 32.500 0.075 0.000 1.220 126 K HN 0.668 nan 8.250 nan 0.000 0.470 127 Y N -1.810 118.497 120.300 0.011 0.000 2.624 127 Y HA 0.564 5.116 4.550 0.005 0.000 0.334 127 Y C -1.424 174.506 175.900 0.050 0.000 1.155 127 Y CA -1.322 56.793 58.100 0.025 0.000 1.046 127 Y CB 1.310 39.766 38.460 -0.008 0.000 1.316 127 Y HN 0.495 nan 8.280 nan 0.000 0.457 128 R N 2.284 122.871 120.500 0.146 0.000 2.538 128 R HA 0.733 5.076 4.340 0.005 0.000 0.292 128 R C -2.015 174.398 176.300 0.188 0.000 1.008 128 R CA -0.800 55.329 56.100 0.049 0.000 0.896 128 R CB 2.138 32.463 30.300 0.041 0.000 1.187 128 R HN 0.770 nan 8.270 nan 0.000 0.440 129 V N 4.321 124.293 119.914 0.096 0.000 2.686 129 V HA 0.268 4.391 4.120 0.005 0.000 0.295 129 V C -0.612 175.492 176.094 0.017 0.000 1.055 129 V CA 0.105 62.519 62.300 0.190 0.000 1.050 129 V CB 0.842 32.760 31.823 0.158 0.000 0.984 129 V HN 0.666 nan 8.190 nan 0.000 0.482 130 W N 3.559 124.889 121.300 0.050 0.000 2.632 130 W HA 0.635 5.298 4.660 0.005 0.000 0.328 130 W C -0.019 176.491 176.519 -0.014 0.000 1.044 130 W CA -0.640 56.714 57.345 0.015 0.000 1.225 130 W CB 1.409 30.883 29.460 0.023 0.000 1.396 130 W HN 0.336 nan 8.180 nan 0.000 0.499 131 K N 2.096 122.584 120.400 0.147 0.000 2.345 131 K HA 0.778 5.101 4.320 0.005 0.000 0.255 131 K C -0.560 176.094 176.600 0.090 0.000 0.934 131 K CA -0.749 55.578 56.287 0.068 0.000 0.801 131 K CB 1.450 33.941 32.500 -0.014 0.000 1.137 131 K HN 0.544 nan 8.250 nan 0.000 0.424 132 A N 4.136 126.996 122.820 0.066 0.000 2.409 132 A HA 0.174 4.497 4.320 0.005 0.000 0.267 132 A C -0.079 177.526 177.584 0.035 0.000 1.127 132 A CA -0.336 51.737 52.037 0.060 0.000 0.795 132 A CB 0.187 19.214 19.000 0.045 0.000 1.061 132 A HN 0.799 nan 8.150 nan 0.000 0.502 133 E N 1.398 121.621 120.200 0.039 0.000 2.447 133 E HA -0.029 4.324 4.350 0.005 0.000 0.259 133 E C 0.347 176.957 176.600 0.016 0.000 1.196 133 E CA -0.104 56.310 56.400 0.023 0.000 0.995 133 E CB 0.638 30.355 29.700 0.027 0.000 0.974 133 E HN 0.720 nan 8.360 nan 0.000 0.465 134 E N 0.890 121.096 120.200 0.010 0.000 2.086 134 E HA -0.057 4.296 4.350 0.005 0.000 0.190 134 E C 0.726 177.331 176.600 0.009 0.000 0.975 134 E CA 0.411 56.815 56.400 0.007 0.000 0.813 134 E CB 0.094 29.796 29.700 0.003 0.000 0.768 134 E HN 0.325 nan 8.360 nan 0.000 0.457 135 K N 0.948 121.354 120.400 0.010 0.000 2.286 135 K HA 0.096 4.419 4.320 0.005 0.000 0.256 135 K C -0.367 176.241 176.600 0.012 0.000 0.999 135 K CA 0.332 56.625 56.287 0.010 0.000 0.908 135 K CB 0.511 33.017 32.500 0.010 0.000 0.981 135 K HN -0.127 nan 8.250 nan 0.000 0.500 136 I N 3.088 123.664 120.570 0.010 0.000 2.627 136 I HA 0.170 4.344 4.170 0.005 0.000 0.288 136 I C -1.047 175.076 176.117 0.009 0.000 1.202 136 I CA -0.665 60.642 61.300 0.011 0.000 1.050 136 I CB 1.831 39.836 38.000 0.010 0.000 1.264 136 I HN 0.773 nan 8.210 nan 0.000 0.429 137 D N 4.899 125.305 120.400 0.010 0.000 2.449 137 D HA 0.437 5.080 4.640 0.005 0.000 0.250 137 D C -0.532 175.772 176.300 0.008 0.000 1.050 137 D CA -0.572 53.433 54.000 0.009 0.000 1.024 137 D CB 1.811 42.617 40.800 0.009 0.000 1.218 137 D HN 0.362 nan 8.370 nan 0.000 0.566 138 N N 0.186 118.890 118.700 0.007 0.000 2.407 138 N HA 0.395 5.138 4.740 0.005 0.000 0.277 138 N C -0.296 175.218 175.510 0.006 0.000 0.995 138 N CA -0.418 52.636 53.050 0.006 0.000 0.903 138 N CB 2.080 40.570 38.487 0.006 0.000 1.218 138 N HN 0.428 nan 8.380 nan 0.000 0.487 139 A N 1.762 124.586 122.820 0.006 0.000 2.614 139 A HA 0.129 4.452 4.320 0.005 0.000 0.231 139 A C 0.432 178.019 177.584 0.005 0.000 1.076 139 A CA 0.147 52.188 52.037 0.006 0.000 0.767 139 A CB 0.207 19.210 19.000 0.006 0.000 1.012 139 A HN 0.436 nan 8.150 nan 0.000 0.512 140 V N 0.920 120.837 119.914 0.005 0.000 2.713 140 V HA 0.391 4.514 4.120 0.005 0.000 0.307 140 V C 0.075 176.172 176.094 0.004 0.000 1.052 140 V CA -0.615 61.687 62.300 0.005 0.000 0.967 140 V CB 1.714 33.539 31.823 0.005 0.000 1.019 140 V HN 0.595 nan 8.190 nan 0.000 0.459 141 V N 5.441 125.357 119.914 0.004 0.000 2.304 141 V HA 0.632 4.755 4.120 0.005 0.000 0.269 141 V C 0.165 176.261 176.094 0.003 0.000 1.036 141 V CA -0.199 62.103 62.300 0.003 0.000 0.840 141 V CB 0.209 32.034 31.823 0.003 0.000 1.036 141 V HN 1.075 nan 8.190 nan 0.000 0.466 142 R N 0.000 120.502 120.500 0.003 0.000 2.786 142 R HA 0.000 4.343 4.340 0.005 0.000 0.208 142 R CA 0.000 56.102 56.100 0.003 0.000 0.921 142 R CB 0.000 30.302 30.300 0.003 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535