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 2ql8_1_A DATA FIRST_RESID 2 DATA SEQUENCE QDERWNHPLY TTTAINDEEL EGHAYIPGGL KVQTSSPXND HPGTNPEQLL DATA SEQUENCE GLSLSTCLEA TLEAVEKEHG LPHTGAVRVK VAFIGARAEY QFLVHAQVXV DATA SEQUENCE KGVDFDTAKA FTNEIENRCP VSKLLKNSGN YTIETVTDFK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.038 176.000 0.063 0.000 1.003 2 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 2 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 3 D N 1.627 122.091 120.400 0.107 0.000 2.374 3 D HA 0.193 4.833 4.640 0.001 0.000 0.240 3 D C 0.613 177.043 176.300 0.216 0.000 1.229 3 D CA 0.245 54.347 54.000 0.171 0.000 0.895 3 D CB 0.994 41.944 40.800 0.250 0.000 1.046 3 D HN 0.589 nan 8.370 nan 0.000 0.498 4 E N 2.452 122.733 120.200 0.135 0.000 2.516 4 E HA -0.079 4.271 4.350 0.001 0.000 0.199 4 E C 1.409 178.078 176.600 0.115 0.000 1.069 4 E CA 0.193 56.666 56.400 0.122 0.000 0.876 4 E CB 0.290 30.035 29.700 0.075 0.000 0.843 4 E HN 0.462 nan 8.360 nan 0.000 0.530 5 R N -0.416 120.140 120.500 0.093 0.000 2.241 5 R HA -0.128 4.213 4.340 0.001 0.000 0.224 5 R C 1.027 177.294 176.300 -0.056 0.000 1.101 5 R CA 0.907 57.004 56.100 -0.004 0.000 0.995 5 R CB -0.108 30.147 30.300 -0.074 0.000 0.870 5 R HN 0.292 nan 8.270 nan 0.000 0.463 6 W N 0.661 121.967 121.300 0.010 0.000 3.180 6 W HA 0.073 4.734 4.660 0.003 0.000 0.254 6 W C 1.308 177.839 176.519 0.021 0.000 1.318 6 W CA -0.103 57.245 57.345 0.006 0.000 1.608 6 W CB -0.003 29.456 29.460 -0.002 0.000 1.124 6 W HN 0.050 nan 8.180 nan 0.000 0.694 7 N N -0.549 118.279 118.700 0.213 0.000 2.244 7 N HA -0.132 4.608 4.740 0.001 0.000 0.183 7 N C 0.141 175.781 175.510 0.217 0.000 1.016 7 N CA 1.278 54.436 53.050 0.180 0.000 0.866 7 N CB -0.220 38.344 38.487 0.128 0.000 0.980 7 N HN 0.102 nan 8.380 nan 0.000 0.430 8 H N -0.653 118.446 119.070 0.049 0.000 2.643 8 H HA 0.337 4.894 4.556 0.001 0.000 0.229 8 H C -2.605 172.728 175.328 0.008 0.000 1.410 8 H CA -1.605 54.461 56.048 0.030 0.000 1.458 8 H CB 0.022 29.797 29.762 0.021 0.000 1.792 8 H HN -0.055 nan 8.280 nan 0.000 0.563 9 P HA 0.114 nan 4.420 nan 0.000 0.274 9 P C 1.092 178.242 177.300 -0.250 0.000 1.256 9 P CA -0.593 62.395 63.100 -0.187 0.000 0.795 9 P CB 1.321 32.933 31.700 -0.146 0.000 1.038 10 L N -0.945 120.190 121.223 -0.146 0.000 2.141 10 L HA -0.015 4.326 4.340 0.001 0.000 0.209 10 L C 0.517 177.407 176.870 0.033 0.000 1.094 10 L CA 1.209 56.000 54.840 -0.082 0.000 0.763 10 L CB -0.369 41.664 42.059 -0.042 0.000 0.908 10 L HN 0.420 nan 8.230 nan 0.000 0.437 11 Y N -1.148 119.085 120.300 -0.113 0.000 2.521 11 Y HA 0.370 4.921 4.550 0.002 0.000 0.328 11 Y C -1.170 174.698 175.900 -0.054 0.000 1.151 11 Y CA -1.116 56.942 58.100 -0.070 0.000 1.054 11 Y CB 1.557 39.982 38.460 -0.058 0.000 1.338 11 Y HN -0.273 nan 8.280 nan 0.000 0.453 12 T N 3.816 117.978 114.554 -0.652 0.000 2.906 12 T HA 0.664 5.015 4.350 0.001 0.000 0.295 12 T C -1.125 173.095 174.700 -0.799 0.000 1.061 12 T CA -0.693 61.098 62.100 -0.514 0.000 1.000 12 T CB 1.944 70.724 68.868 -0.147 0.000 1.103 12 T HN 0.706 nan 8.240 nan 0.000 0.486 13 T N 0.870 115.181 114.554 -0.404 0.000 2.812 13 T HA 0.823 5.174 4.350 0.001 0.000 0.294 13 T C -1.325 173.332 174.700 -0.071 0.000 1.159 13 T CA -0.448 61.512 62.100 -0.234 0.000 1.008 13 T CB 1.755 70.566 68.868 -0.095 0.000 1.289 13 T HN 0.942 nan 8.240 nan 0.000 0.514 14 T N -0.479 114.049 114.554 -0.043 0.000 2.903 14 T HA 0.864 5.215 4.350 0.001 0.000 0.299 14 T C -1.046 173.624 174.700 -0.050 0.000 1.093 14 T CA -0.672 61.407 62.100 -0.036 0.000 1.002 14 T CB 1.580 70.420 68.868 -0.046 0.000 1.127 14 T HN 1.009 nan 8.240 nan 0.000 0.488 15 A N 2.159 124.931 122.820 -0.080 0.000 2.422 15 A HA 0.840 5.160 4.320 0.001 0.000 0.302 15 A C -0.980 176.473 177.584 -0.218 0.000 1.041 15 A CA -0.958 50.998 52.037 -0.135 0.000 0.708 15 A CB 1.075 20.032 19.000 -0.072 0.000 1.257 15 A HN 0.930 nan 8.150 nan 0.000 0.414 16 I N 1.928 122.244 120.570 -0.423 0.000 2.608 16 I HA 0.416 4.587 4.170 0.001 0.000 0.295 16 I C -0.700 175.200 176.117 -0.361 0.000 1.049 16 I CA -0.789 60.243 61.300 -0.447 0.000 1.063 16 I CB 2.354 39.967 38.000 -0.645 0.000 1.248 16 I HN 0.641 nan 8.210 nan 0.000 0.424 17 N N 4.521 123.126 118.700 -0.157 0.000 2.461 17 N HA 0.235 4.976 4.740 0.001 0.000 0.284 17 N C -1.191 174.319 175.510 0.001 0.000 1.049 17 N CA -0.430 52.595 53.050 -0.041 0.000 0.889 17 N CB 1.648 40.126 38.487 -0.015 0.000 1.365 17 N HN 0.648 nan 8.380 nan 0.000 0.499 18 D N 1.155 121.593 120.400 0.064 0.000 2.650 18 D HA 0.230 4.870 4.640 0.001 0.000 0.265 18 D C -0.325 176.021 176.300 0.078 0.000 1.339 18 D CA -0.022 54.017 54.000 0.065 0.000 0.816 18 D CB 0.312 41.159 40.800 0.078 0.000 1.091 18 D HN 0.437 nan 8.370 nan 0.000 0.483 19 E N 0.176 120.426 120.200 0.084 0.000 2.355 19 E HA 0.378 4.729 4.350 0.001 0.000 0.261 19 E C -0.332 176.299 176.600 0.053 0.000 0.943 19 E CA -0.972 55.479 56.400 0.084 0.000 0.806 19 E CB 1.757 31.540 29.700 0.138 0.000 1.286 19 E HN 0.057 nan 8.360 nan 0.000 0.424 20 E N 0.484 120.712 120.200 0.048 0.000 2.410 20 E HA -0.061 4.289 4.350 0.001 0.000 0.255 20 E C 0.795 177.403 176.600 0.014 0.000 1.194 20 E CA -0.277 56.140 56.400 0.029 0.000 0.955 20 E CB 0.472 30.191 29.700 0.031 0.000 0.988 20 E HN 0.286 nan 8.360 nan 0.000 0.461 21 L N 1.298 122.521 121.223 0.001 0.000 2.043 21 L HA -0.197 4.144 4.340 0.001 0.000 0.212 21 L C 0.931 177.784 176.870 -0.029 0.000 1.075 21 L CA 1.867 56.694 54.840 -0.021 0.000 0.752 21 L CB -0.374 41.666 42.059 -0.031 0.000 0.891 21 L HN 0.481 nan 8.230 nan 0.000 0.432 22 E N -0.147 120.048 120.200 -0.009 0.000 1.865 22 E HA 0.447 4.797 4.350 0.001 0.000 0.269 22 E C 0.173 176.754 176.600 -0.032 0.000 1.177 22 E CA 0.418 56.815 56.400 -0.005 0.000 0.932 22 E CB -0.246 29.488 29.700 0.057 0.000 1.066 22 E HN 0.440 nan 8.360 nan 0.000 0.405 23 G N 3.019 111.756 108.800 -0.105 0.000 3.008 23 G HA2 0.375 4.335 3.960 0.001 0.000 0.148 23 G HA3 0.375 4.335 3.960 0.001 0.000 0.148 23 G C -1.271 173.383 174.900 -0.410 0.000 1.184 23 G CA -0.575 44.463 45.100 -0.103 0.000 1.087 23 G HN 0.482 nan 8.290 nan 0.000 0.602 24 H N -1.193 117.913 119.070 0.061 0.000 3.017 24 H HA 0.765 5.322 4.556 0.001 0.000 0.346 24 H C -0.408 174.987 175.328 0.112 0.000 1.286 24 H CA 0.094 56.192 56.048 0.083 0.000 1.120 24 H CB 1.953 31.773 29.762 0.096 0.000 1.860 24 H HN 0.838 nan 8.280 nan 0.000 0.542 25 A N 1.098 124.071 122.820 0.254 0.000 2.475 25 A HA 0.748 5.068 4.320 0.001 0.000 0.301 25 A C -1.824 175.906 177.584 0.244 0.000 1.059 25 A CA -0.814 51.322 52.037 0.166 0.000 0.710 25 A CB 1.163 20.195 19.000 0.055 0.000 1.288 25 A HN 0.691 nan 8.150 nan 0.000 0.408 26 Y N -0.054 120.274 120.300 0.048 0.000 2.581 26 Y HA 0.738 5.287 4.550 -0.000 0.000 0.337 26 Y C -1.177 174.740 175.900 0.028 0.000 1.108 26 Y CA -1.808 56.313 58.100 0.036 0.000 1.033 26 Y CB 0.892 39.366 38.460 0.024 0.000 1.318 26 Y HN 0.401 nan 8.280 nan 0.000 0.459 27 I N 3.283 123.947 120.570 0.157 0.000 2.312 27 I HA 0.317 4.488 4.170 0.001 0.000 0.291 27 I C -2.509 173.741 176.117 0.222 0.000 1.031 27 I CA -2.934 58.424 61.300 0.098 0.000 1.293 27 I CB 0.625 38.681 38.000 0.092 0.000 1.403 27 I HN 0.455 nan 8.210 nan 0.000 0.484 28 P HA 0.131 nan 4.420 nan 0.000 0.263 28 P C 0.940 178.318 177.300 0.129 0.000 1.195 28 P CA 0.685 63.924 63.100 0.233 0.000 0.762 28 P CB 0.574 32.361 31.700 0.145 0.000 0.799 29 G N 1.926 110.789 108.800 0.105 0.000 2.179 29 G HA2 -0.136 3.824 3.960 0.001 0.000 0.260 29 G HA3 -0.136 3.824 3.960 0.001 0.000 0.260 29 G C 0.508 175.447 174.900 0.065 0.000 0.977 29 G CA 0.020 45.159 45.100 0.064 0.000 0.641 29 G HN 0.905 nan 8.290 nan 0.000 0.533 30 G N -1.106 107.746 108.800 0.088 0.000 3.107 30 G HA2 0.664 4.624 3.960 0.001 0.000 0.233 30 G HA3 0.664 4.624 3.960 0.001 0.000 0.233 30 G C -0.439 174.513 174.900 0.087 0.000 1.168 30 G CA -0.100 45.048 45.100 0.081 0.000 0.801 30 G HN 1.099 nan 8.290 nan 0.000 0.605 31 L N 0.868 122.143 121.223 0.087 0.000 2.499 31 L HA 0.467 4.807 4.340 0.001 0.000 0.273 31 L C 0.376 177.320 176.870 0.123 0.000 1.195 31 L CA 0.121 55.011 54.840 0.083 0.000 0.882 31 L CB 0.426 42.528 42.059 0.071 0.000 1.133 31 L HN 0.490 nan 8.230 nan 0.000 0.483 32 K N 4.970 125.435 120.400 0.109 0.000 2.292 32 K HA 0.694 5.015 4.320 0.001 0.000 0.257 32 K C -1.489 175.192 176.600 0.134 0.000 0.940 32 K CA -0.843 55.533 56.287 0.149 0.000 0.811 32 K CB 1.568 34.112 32.500 0.074 0.000 1.120 32 K HN 0.562 nan 8.250 nan 0.000 0.428 33 V N 0.697 120.709 119.914 0.164 0.000 2.680 33 V HA 0.424 4.544 4.120 0.001 0.000 0.309 33 V C -0.558 175.633 176.094 0.162 0.000 1.052 33 V CA -1.046 61.332 62.300 0.130 0.000 0.908 33 V CB 1.512 33.379 31.823 0.074 0.000 1.001 33 V HN 0.934 nan 8.190 nan 0.000 0.431 34 Q N 2.498 122.357 119.800 0.098 0.000 2.332 34 Q HA 0.528 4.869 4.340 0.001 0.000 0.263 34 Q C 0.045 175.980 176.000 -0.110 0.000 0.979 34 Q CA 0.093 55.830 55.803 -0.112 0.000 0.885 34 Q CB 1.084 29.763 28.738 -0.099 0.000 1.218 34 Q HN 1.118 nan 8.270 nan 0.000 0.405 35 T N 0.128 114.575 114.554 -0.179 0.000 2.924 35 T HA 0.738 5.089 4.350 0.001 0.000 0.291 35 T C -0.581 174.056 174.700 -0.104 0.000 1.045 35 T CA -0.751 61.288 62.100 -0.102 0.000 1.015 35 T CB 1.883 70.714 68.868 -0.061 0.000 1.103 35 T HN 0.503 nan 8.240 nan 0.000 0.496 36 S N 0.372 116.026 115.700 -0.078 0.000 2.565 36 S HA 0.573 5.044 4.470 0.001 0.000 0.269 36 S C -0.599 173.938 174.600 -0.105 0.000 1.153 36 S CA -0.615 57.542 58.200 -0.072 0.000 0.835 36 S CB 1.600 64.782 63.200 -0.031 0.000 1.122 36 S HN 1.163 nan 8.310 nan 0.000 0.462 37 S N 2.958 118.578 115.700 -0.133 0.000 2.549 37 S HA 0.387 4.857 4.470 0.001 0.000 0.286 37 S C -2.029 172.479 174.600 -0.152 0.000 1.314 37 S CA -0.729 57.380 58.200 -0.152 0.000 1.062 37 S CB 0.096 63.204 63.200 -0.153 0.000 0.865 37 S HN 0.584 nan 8.310 nan 0.000 0.498 41 D N -1.268 119.135 120.400 0.005 0.000 2.388 41 D HA 0.133 4.774 4.640 0.001 0.000 0.221 41 D C -0.415 175.984 176.300 0.165 0.000 1.133 41 D CA 0.030 54.072 54.000 0.070 0.000 0.831 41 D CB -0.493 40.347 40.800 0.067 0.000 0.962 41 D HN 0.442 nan 8.370 nan 0.000 0.502 42 H N 0.931 119.989 119.070 -0.021 0.000 2.771 42 H HA 0.138 4.694 4.556 0.001 0.000 0.364 42 H C -1.864 173.445 175.328 -0.031 0.000 1.133 42 H CA -1.667 54.366 56.048 -0.025 0.000 1.423 42 H CB 0.340 30.083 29.762 -0.031 0.000 1.425 42 H HN -0.091 nan 8.280 nan 0.000 0.606 43 P HA 0.116 nan 4.420 nan 0.000 0.269 43 P C 0.048 177.359 177.300 0.018 0.000 1.215 43 P CA 0.274 63.395 63.100 0.034 0.000 0.780 43 P CB 0.671 32.377 31.700 0.009 0.000 0.898 44 G N -0.854 107.942 108.800 -0.006 0.000 2.428 44 G HA2 0.135 4.096 3.960 0.001 0.000 0.681 44 G HA3 0.135 4.096 3.960 0.001 0.000 0.681 44 G C -0.632 174.248 174.900 -0.034 0.000 1.340 44 G CA -0.483 44.599 45.100 -0.030 0.000 0.915 44 G HN 0.672 nan 8.290 nan 0.000 0.645 45 T N -0.331 114.201 114.554 -0.038 0.000 2.833 45 T HA 0.748 5.099 4.350 0.001 0.000 0.292 45 T C 0.498 175.161 174.700 -0.061 0.000 1.031 45 T CA 0.618 62.692 62.100 -0.043 0.000 0.937 45 T CB 0.648 69.500 68.868 -0.027 0.000 1.256 45 T HN 1.715 nan 8.240 nan 0.000 0.551 46 N N -1.120 117.538 118.700 -0.071 0.000 3.046 46 N HA 0.401 5.141 4.740 0.001 0.000 0.243 46 N C -2.774 172.689 175.510 -0.078 0.000 1.452 46 N CA -1.267 51.728 53.050 -0.092 0.000 0.882 46 N CB 0.698 39.098 38.487 -0.144 0.000 1.425 46 N HN 0.101 nan 8.380 nan 0.000 0.517 47 P HA -0.082 nan 4.420 nan 0.000 0.218 47 P C 0.416 177.702 177.300 -0.023 0.000 1.148 47 P CA 1.370 64.493 63.100 0.038 0.000 0.822 47 P CB 0.248 32.059 31.700 0.186 0.000 0.784 48 E N -0.425 119.612 120.200 -0.273 0.000 2.031 48 E HA -0.191 4.160 4.350 0.001 0.000 0.193 48 E C 2.205 178.672 176.600 -0.222 0.000 0.994 48 E CA 1.228 57.342 56.400 -0.477 0.000 0.800 48 E CB -0.718 28.610 29.700 -0.620 0.000 0.752 48 E HN 0.354 nan 8.360 nan 0.000 0.447 49 Q N 0.062 119.765 119.800 -0.161 0.000 2.050 49 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 49 Q C 2.345 178.308 176.000 -0.062 0.000 0.980 49 Q CA 1.126 56.870 55.803 -0.098 0.000 0.840 49 Q CB -0.187 28.503 28.738 -0.079 0.000 0.898 49 Q HN 0.277 nan 8.270 nan 0.000 0.424 50 L N 0.170 121.365 121.223 -0.046 0.000 2.046 50 L HA -0.214 4.127 4.340 0.001 0.000 0.208 50 L C 2.375 179.239 176.870 -0.011 0.000 1.077 50 L CA 0.530 55.359 54.840 -0.018 0.000 0.747 50 L CB -0.420 41.638 42.059 -0.003 0.000 0.896 50 L HN 0.256 nan 8.230 nan 0.000 0.432 51 L N 0.172 121.391 121.223 -0.005 0.000 2.017 51 L HA -0.097 4.243 4.340 0.001 0.000 0.208 51 L C 2.356 179.212 176.870 -0.023 0.000 1.073 51 L CA 2.202 57.045 54.840 0.004 0.000 0.745 51 L CB -1.178 40.913 42.059 0.053 0.000 0.894 51 L HN 0.151 nan 8.230 nan 0.000 0.432 52 G N -0.529 108.246 108.800 -0.041 0.000 2.418 52 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 52 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 52 G C 1.614 176.493 174.900 -0.034 0.000 1.158 52 G CA 1.094 46.169 45.100 -0.043 0.000 0.771 52 G HN 0.446 nan 8.290 nan 0.000 0.545 53 L N 0.591 121.796 121.223 -0.029 0.000 2.046 53 L HA -0.096 4.245 4.340 0.001 0.000 0.208 53 L C 3.115 179.977 176.870 -0.013 0.000 1.077 53 L CA 1.320 56.149 54.840 -0.018 0.000 0.747 53 L CB -0.481 41.571 42.059 -0.012 0.000 0.896 53 L HN 0.359 nan 8.230 nan 0.000 0.432 54 S N 0.198 115.890 115.700 -0.014 0.000 2.348 54 S HA -0.209 4.262 4.470 0.001 0.000 0.221 54 S C 1.943 176.529 174.600 -0.023 0.000 1.033 54 S CA 1.593 59.785 58.200 -0.014 0.000 1.010 54 S CB -0.272 62.922 63.200 -0.011 0.000 0.891 54 S HN 0.280 nan 8.310 nan 0.000 0.442 55 L N 2.149 123.351 121.223 -0.035 0.000 2.027 55 L HA -0.017 4.324 4.340 0.001 0.000 0.206 55 L C 2.614 179.474 176.870 -0.017 0.000 1.074 55 L CA 2.643 57.456 54.840 -0.045 0.000 0.745 55 L CB -1.245 40.767 42.059 -0.079 0.000 0.898 55 L HN 0.572 nan 8.230 nan 0.000 0.433 56 S N -2.251 113.442 115.700 -0.013 0.000 2.370 56 S HA -0.228 4.243 4.470 0.001 0.000 0.226 56 S C 1.880 176.490 174.600 0.016 0.000 1.033 56 S CA 1.819 60.021 58.200 0.003 0.000 1.011 56 S CB -1.370 61.824 63.200 -0.011 0.000 0.852 56 S HN 0.547 nan 8.310 nan 0.000 0.457 57 T N 0.976 115.533 114.554 0.006 0.000 2.777 57 T HA -0.091 4.259 4.350 0.001 0.000 0.266 57 T C 2.084 176.782 174.700 -0.003 0.000 1.040 57 T CA 1.258 63.362 62.100 0.006 0.000 1.141 57 T CB -0.964 67.903 68.868 -0.003 0.000 0.868 57 T HN 0.626 nan 8.240 nan 0.000 0.444 58 C N 0.839 120.132 119.300 -0.011 0.000 2.446 58 C HA 0.102 4.563 4.460 0.001 0.000 0.277 58 C C 2.643 177.630 174.990 -0.006 0.000 1.275 58 C CA 0.329 59.336 59.018 -0.018 0.000 1.727 58 C CB -1.471 26.254 27.740 -0.025 0.000 2.010 58 C HN 0.523 nan 8.230 nan 0.000 0.486 59 L N 0.565 121.795 121.223 0.012 0.000 2.046 59 L HA -0.138 4.202 4.340 0.001 0.000 0.208 59 L C 2.638 179.532 176.870 0.040 0.000 1.077 59 L CA 2.113 56.973 54.840 0.033 0.000 0.747 59 L CB -0.682 41.409 42.059 0.054 0.000 0.896 59 L HN 0.376 nan 8.230 nan 0.000 0.432 60 E N 0.282 120.512 120.200 0.051 0.000 2.077 60 E HA -0.208 4.143 4.350 0.001 0.000 0.193 60 E C 2.098 178.709 176.600 0.018 0.000 0.989 60 E CA 1.458 57.908 56.400 0.083 0.000 0.800 60 E CB -0.092 29.674 29.700 0.109 0.000 0.746 60 E HN 0.379 nan 8.360 nan 0.000 0.452 61 A N -0.368 122.439 122.820 -0.023 0.000 1.902 61 A HA -0.177 4.144 4.320 0.001 0.000 0.217 61 A C 2.432 179.971 177.584 -0.075 0.000 1.181 61 A CA 2.136 54.129 52.037 -0.073 0.000 0.623 61 A CB -1.074 17.886 19.000 -0.067 0.000 0.818 61 A HN 0.386 nan 8.150 nan 0.000 0.443 62 T N 0.076 114.604 114.554 -0.044 0.000 2.777 62 T HA -0.121 4.230 4.350 0.001 0.000 0.266 62 T C 1.817 176.483 174.700 -0.055 0.000 1.040 62 T CA 1.430 63.503 62.100 -0.045 0.000 1.141 62 T CB -0.352 68.502 68.868 -0.023 0.000 0.868 62 T HN 0.288 nan 8.240 nan 0.000 0.444 63 L N 1.492 122.701 121.223 -0.024 0.000 2.046 63 L HA -0.002 4.338 4.340 0.001 0.000 0.208 63 L C 2.430 179.272 176.870 -0.046 0.000 1.077 63 L CA 1.844 56.676 54.840 -0.012 0.000 0.747 63 L CB -0.729 41.381 42.059 0.085 0.000 0.896 63 L HN 0.281 nan 8.230 nan 0.000 0.432 64 E N -0.736 119.406 120.200 -0.097 0.000 2.077 64 E HA -0.237 4.113 4.350 0.001 0.000 0.193 64 E C 2.089 178.601 176.600 -0.147 0.000 0.989 64 E CA 1.178 57.444 56.400 -0.222 0.000 0.800 64 E CB -0.154 29.244 29.700 -0.503 0.000 0.746 64 E HN 0.607 nan 8.360 nan 0.000 0.452 65 A N 0.384 123.127 122.820 -0.128 0.000 1.902 65 A HA -0.137 4.183 4.320 0.001 0.000 0.217 65 A C 2.403 179.921 177.584 -0.109 0.000 1.181 65 A CA 1.462 53.436 52.037 -0.105 0.000 0.623 65 A CB -0.669 18.277 19.000 -0.089 0.000 0.818 65 A HN 0.227 nan 8.150 nan 0.000 0.443 66 V N 0.090 119.917 119.914 -0.145 0.000 2.295 66 V HA -0.290 3.831 4.120 0.001 0.000 0.246 66 V C 2.413 178.357 176.094 -0.251 0.000 1.049 66 V CA 2.355 64.526 62.300 -0.214 0.000 1.024 66 V CB -0.926 30.692 31.823 -0.343 0.000 0.648 66 V HN 0.646 nan 8.190 nan 0.000 0.447 67 E N -0.000 120.038 120.200 -0.269 0.000 2.058 67 E HA -0.268 4.082 4.350 0.001 0.000 0.194 67 E C 2.314 178.911 176.600 -0.005 0.000 0.997 67 E CA 1.516 57.837 56.400 -0.130 0.000 0.801 67 E CB -0.188 29.529 29.700 0.028 0.000 0.746 67 E HN 0.568 nan 8.360 nan 0.000 0.450 68 K N 0.691 121.073 120.400 -0.030 0.000 2.097 68 K HA -0.155 4.165 4.320 0.001 0.000 0.206 68 K C 2.050 178.635 176.600 -0.025 0.000 1.049 68 K CA 1.165 57.441 56.287 -0.018 0.000 0.933 68 K CB -0.045 32.431 32.500 -0.040 0.000 0.717 68 K HN 0.134 nan 8.250 nan 0.000 0.442 69 E N -0.077 120.090 120.200 -0.055 0.000 2.204 69 E HA -0.157 4.193 4.350 0.001 0.000 0.195 69 E C 1.460 177.956 176.600 -0.173 0.000 0.990 69 E CA 0.817 57.148 56.400 -0.115 0.000 0.821 69 E CB 0.025 29.632 29.700 -0.154 0.000 0.750 69 E HN 0.413 nan 8.360 nan 0.000 0.477 70 H N -0.958 118.073 119.070 -0.064 0.000 2.539 70 H HA 0.118 4.675 4.556 0.001 0.000 0.267 70 H C 1.115 176.465 175.328 0.036 0.000 0.982 70 H CA 0.666 56.719 56.048 0.010 0.000 1.146 70 H CB 0.846 30.649 29.762 0.069 0.000 1.382 70 H HN 0.308 nan 8.280 nan 0.000 0.577 71 G N 1.302 110.157 108.800 0.091 0.000 2.160 71 G HA2 -0.260 3.700 3.960 0.001 0.000 0.251 71 G HA3 -0.260 3.700 3.960 0.001 0.000 0.251 71 G C 0.047 174.998 174.900 0.085 0.000 1.008 71 G CA 0.142 45.283 45.100 0.067 0.000 0.724 71 G HN 0.256 nan 8.290 nan 0.000 0.514 72 L N 0.843 122.132 121.223 0.109 0.000 2.331 72 L HA 0.587 4.928 4.340 0.001 0.000 0.275 72 L C -1.299 175.628 176.870 0.095 0.000 1.022 72 L CA -2.402 52.507 54.840 0.115 0.000 0.812 72 L CB 1.629 43.792 42.059 0.173 0.000 1.257 72 L HN -0.034 nan 8.230 nan 0.000 0.435 73 P HA 0.025 nan 4.420 nan 0.000 0.274 73 P C -1.117 176.266 177.300 0.139 0.000 1.256 73 P CA -0.279 62.876 63.100 0.091 0.000 0.795 73 P CB 0.517 32.255 31.700 0.063 0.000 1.038 74 H N 0.181 119.265 119.070 0.023 0.000 2.846 74 H HA 0.306 4.862 4.556 0.001 0.000 0.278 74 H C 0.571 175.913 175.328 0.023 0.000 1.117 74 H CA 0.308 56.370 56.048 0.022 0.000 1.406 74 H CB -0.273 29.496 29.762 0.012 0.000 1.445 74 H HN 0.317 nan 8.280 nan 0.000 0.469 75 T N 0.996 115.458 114.554 -0.154 0.000 3.170 75 T HA 0.334 4.685 4.350 0.001 0.000 0.288 75 T C 0.915 175.480 174.700 -0.225 0.000 0.992 75 T CA -0.099 61.880 62.100 -0.201 0.000 0.909 75 T CB -0.023 68.803 68.868 -0.069 0.000 1.133 75 T HN 0.563 nan 8.240 nan 0.000 0.530 76 G N 0.658 109.297 108.800 -0.268 0.000 2.476 76 G HA2 0.682 4.643 3.960 0.001 0.000 0.286 76 G HA3 0.682 4.643 3.960 0.001 0.000 0.286 76 G C -0.593 174.253 174.900 -0.091 0.000 1.177 76 G CA -0.368 44.686 45.100 -0.077 0.000 0.870 76 G HN 0.790 nan 8.290 nan 0.000 0.528 77 A N -0.169 122.667 122.820 0.027 0.000 2.549 77 A HA 0.738 5.059 4.320 0.001 0.000 0.297 77 A C -1.234 176.547 177.584 0.329 0.000 1.061 77 A CA -0.478 51.650 52.037 0.150 0.000 0.690 77 A CB 1.988 21.055 19.000 0.111 0.000 1.287 77 A HN 1.190 nan 8.150 nan 0.000 0.402 78 V N 1.230 121.343 119.914 0.332 0.000 2.709 78 V HA 0.698 4.819 4.120 0.001 0.000 0.308 78 V C -0.097 176.007 176.094 0.017 0.000 1.062 78 V CA -0.610 61.831 62.300 0.236 0.000 0.901 78 V CB 1.864 33.759 31.823 0.119 0.000 1.003 78 V HN 0.980 nan 8.190 nan 0.000 0.425 79 R N 2.841 123.177 120.500 -0.273 0.000 2.534 79 R HA 0.827 5.168 4.340 0.001 0.000 0.301 79 R C -1.961 174.195 176.300 -0.240 0.000 0.961 79 R CA -0.387 55.423 56.100 -0.483 0.000 0.871 79 R CB 2.088 31.693 30.300 -1.158 0.000 1.170 79 R HN 0.539 nan 8.270 nan 0.000 0.446 80 V N 4.581 124.406 119.914 -0.147 0.000 2.487 80 V HA 0.387 4.508 4.120 0.001 0.000 0.298 80 V C -0.604 175.459 176.094 -0.051 0.000 1.028 80 V CA -0.876 61.383 62.300 -0.068 0.000 0.860 80 V CB 1.874 33.678 31.823 -0.032 0.000 0.991 80 V HN 0.748 nan 8.190 nan 0.000 0.427 81 K N 3.439 123.842 120.400 0.005 0.000 2.185 81 K HA 0.764 5.085 4.320 0.001 0.000 0.269 81 K C -1.170 175.449 176.600 0.032 0.000 0.987 81 K CA -0.557 55.742 56.287 0.020 0.000 0.865 81 K CB 2.133 34.675 32.500 0.069 0.000 1.090 81 K HN 0.441 nan 8.250 nan 0.000 0.450 82 V N 1.959 121.859 119.914 -0.023 0.000 2.588 82 V HA 0.589 4.710 4.120 0.001 0.000 0.304 82 V C -0.618 175.431 176.094 -0.076 0.000 1.042 82 V CA -0.956 61.311 62.300 -0.055 0.000 0.877 82 V CB 1.629 33.357 31.823 -0.158 0.000 0.996 82 V HN 0.911 nan 8.190 nan 0.000 0.425 83 A N 4.312 127.121 122.820 -0.018 0.000 2.337 83 A HA 0.867 5.187 4.320 0.001 0.000 0.329 83 A C -1.209 176.435 177.584 0.100 0.000 1.146 83 A CA -0.429 51.623 52.037 0.026 0.000 0.800 83 A CB 1.163 20.198 19.000 0.059 0.000 1.220 83 A HN 0.735 nan 8.150 nan 0.000 0.472 84 F N 3.872 123.787 119.950 -0.059 0.000 2.415 84 F HA 0.694 5.222 4.527 0.001 0.000 0.348 84 F C -0.285 175.588 175.800 0.122 0.000 1.119 84 F CA -1.671 56.370 58.000 0.068 0.000 1.069 84 F CB 0.818 39.798 39.000 -0.034 0.000 1.124 84 F HN 0.600 nan 8.300 nan 0.000 0.472 85 I N 3.179 123.746 120.570 -0.006 0.000 2.934 85 I HA 1.023 5.193 4.170 0.001 0.000 0.306 85 I C -0.012 176.056 176.117 -0.081 0.000 1.110 85 I CA -0.545 60.701 61.300 -0.089 0.000 1.019 85 I CB 1.994 40.012 38.000 0.030 0.000 1.227 85 I HN 0.908 nan 8.210 nan 0.000 0.434 86 G N 2.350 111.104 108.800 -0.076 0.000 2.384 86 G HA2 0.451 4.412 3.960 0.001 0.000 0.200 86 G HA3 0.451 4.412 3.960 0.001 0.000 0.200 86 G C -0.935 173.862 174.900 -0.171 0.000 1.205 86 G CA 0.131 45.178 45.100 -0.089 0.000 1.116 86 G HN 1.933 nan 8.290 nan 0.000 0.547 87 A N -0.967 121.555 122.820 -0.497 0.000 2.588 87 A HA 0.864 5.185 4.320 0.001 0.000 0.290 87 A C 0.238 177.135 177.584 -1.146 0.000 1.136 87 A CA 0.600 52.292 52.037 -0.576 0.000 0.681 87 A CB 1.132 19.973 19.000 -0.264 0.000 1.282 87 A HN 1.486 nan 8.150 nan 0.000 0.421 88 R N 0.138 120.258 120.500 -0.632 0.000 2.500 88 R HA 0.214 4.555 4.340 0.001 0.000 0.281 88 R C 1.021 177.114 176.300 -0.346 0.000 0.953 88 R CA 1.409 57.272 56.100 -0.394 0.000 1.108 88 R CB -0.207 30.042 30.300 -0.084 0.000 0.901 88 R HN 2.315 nan 8.270 nan 0.000 0.410 89 A N 4.019 126.706 122.820 -0.222 0.000 3.132 89 A HA -0.173 4.148 4.320 0.001 0.000 0.266 89 A C 0.044 177.541 177.584 -0.144 0.000 1.216 89 A CA 1.824 53.797 52.037 -0.107 0.000 0.985 89 A CB -0.873 18.090 19.000 -0.062 0.000 1.102 89 A HN 0.820 nan 8.150 nan 0.000 0.833 90 E N -1.344 118.678 120.200 -0.296 0.000 3.843 90 E HA 0.297 4.648 4.350 0.001 0.000 0.189 90 E C -1.126 175.343 176.600 -0.220 0.000 1.013 90 E CA -0.178 56.098 56.400 -0.206 0.000 1.395 90 E CB 0.032 29.623 29.700 -0.182 0.000 1.136 90 E HN 0.587 nan 8.360 nan 0.000 0.444 91 Y N 0.950 121.260 120.300 0.016 0.000 2.320 91 Y HA 0.402 4.953 4.550 0.001 0.000 0.324 91 Y C 0.964 176.898 175.900 0.057 0.000 1.190 91 Y CA -0.120 58.008 58.100 0.046 0.000 1.215 91 Y CB 1.107 39.700 38.460 0.223 0.000 1.221 91 Y HN -0.070 nan 8.280 nan 0.000 0.486 92 Q N 1.273 121.251 119.800 0.298 0.000 2.501 92 Q HA 0.526 4.867 4.340 0.001 0.000 0.288 92 Q C -1.755 174.524 176.000 0.465 0.000 1.051 92 Q CA -1.028 54.906 55.803 0.218 0.000 0.788 92 Q CB 2.520 31.347 28.738 0.147 0.000 1.469 92 Q HN 0.379 nan 8.270 nan 0.000 0.416 93 F N 1.053 121.108 119.950 0.175 0.000 2.450 93 F HA 0.547 5.075 4.527 0.001 0.000 0.332 93 F C -0.221 175.649 175.800 0.117 0.000 1.093 93 F CA -1.169 56.923 58.000 0.154 0.000 1.003 93 F CB 0.921 39.984 39.000 0.106 0.000 1.151 93 F HN 0.267 nan 8.300 nan 0.000 0.474 94 L N 2.866 124.265 121.223 0.293 0.000 2.334 94 L HA 0.788 5.129 4.340 0.001 0.000 0.276 94 L C -0.848 176.135 176.870 0.188 0.000 1.014 94 L CA -1.014 53.950 54.840 0.205 0.000 0.815 94 L CB 2.052 44.200 42.059 0.147 0.000 1.268 94 L HN 0.199 nan 8.230 nan 0.000 0.428 95 V N 0.915 120.964 119.914 0.224 0.000 2.577 95 V HA 0.360 4.481 4.120 0.001 0.000 0.303 95 V C -1.272 175.030 176.094 0.347 0.000 1.042 95 V CA -0.616 61.827 62.300 0.237 0.000 0.872 95 V CB 1.731 33.674 31.823 0.199 0.000 0.998 95 V HN 0.698 nan 8.190 nan 0.000 0.423 96 H N 3.193 122.356 119.070 0.156 0.000 2.823 96 H HA 0.792 5.349 4.556 0.001 0.000 0.332 96 H C -0.305 175.085 175.328 0.104 0.000 0.980 96 H CA 0.164 56.281 56.048 0.115 0.000 1.286 96 H CB 1.581 31.375 29.762 0.053 0.000 1.541 96 H HN 0.924 nan 8.280 nan 0.000 0.521 97 A N 4.554 127.177 122.820 -0.328 0.000 2.312 97 A HA 0.555 4.876 4.320 0.001 0.000 0.326 97 A C -0.728 176.639 177.584 -0.361 0.000 1.172 97 A CA -0.730 51.187 52.037 -0.199 0.000 0.821 97 A CB 0.995 20.021 19.000 0.042 0.000 1.166 97 A HN 0.809 nan 8.150 nan 0.000 0.493 98 Q N 0.852 120.562 119.800 -0.151 0.000 2.340 98 Q HA 0.614 4.954 4.340 0.001 0.000 0.268 98 Q C -0.982 175.123 176.000 0.175 0.000 1.031 98 Q CA -0.618 55.194 55.803 0.015 0.000 0.804 98 Q CB 2.408 31.209 28.738 0.106 0.000 1.286 98 Q HN 0.555 nan 8.270 nan 0.000 0.448 102 K N 2.127 122.480 120.400 -0.078 0.000 2.350 102 K HA 0.514 4.835 4.320 0.001 0.000 0.279 102 K C 1.274 177.844 176.600 -0.050 0.000 1.027 102 K CA 1.259 57.502 56.287 -0.072 0.000 0.969 102 K CB 0.917 33.364 32.500 -0.088 0.000 0.954 102 K HN 1.344 nan 8.250 nan 0.000 0.474 103 G N 1.424 110.198 108.800 -0.042 0.000 2.195 103 G HA2 -0.253 3.707 3.960 0.001 0.000 0.246 103 G HA3 -0.253 3.707 3.960 0.001 0.000 0.246 103 G C -0.101 174.776 174.900 -0.038 0.000 0.984 103 G CA 0.243 45.324 45.100 -0.032 0.000 0.633 103 G HN 0.686 nan 8.290 nan 0.000 0.525 104 V N -0.922 118.954 119.914 -0.064 0.000 2.881 104 V HA 0.772 4.893 4.120 0.001 0.000 0.316 104 V C 0.340 176.378 176.094 -0.094 0.000 1.070 104 V CA -0.766 61.471 62.300 -0.105 0.000 0.976 104 V CB 1.787 33.481 31.823 -0.214 0.000 1.038 104 V HN 0.423 nan 8.190 nan 0.000 0.446 105 D N 1.542 121.885 120.400 -0.095 0.000 2.400 105 D HA -0.066 4.575 4.640 0.001 0.000 0.238 105 D C 0.693 176.963 176.300 -0.049 0.000 1.157 105 D CA -0.144 53.828 54.000 -0.045 0.000 0.889 105 D CB 0.980 41.752 40.800 -0.046 0.000 1.199 105 D HN 0.582 nan 8.370 nan 0.000 0.436 106 F N 1.008 120.895 119.950 -0.105 0.000 2.161 106 F HA -0.210 4.318 4.527 0.001 0.000 0.300 106 F C 1.705 177.438 175.800 -0.111 0.000 1.089 106 F CA 1.606 59.548 58.000 -0.098 0.000 1.282 106 F CB -0.029 38.932 39.000 -0.065 0.000 1.010 106 F HN 0.246 nan 8.300 nan 0.000 0.485 107 D N -0.733 119.641 120.400 -0.043 0.000 2.144 107 D HA -0.146 4.495 4.640 0.001 0.000 0.199 107 D C 2.303 178.452 176.300 -0.251 0.000 0.984 107 D CA 1.818 55.746 54.000 -0.119 0.000 0.834 107 D CB -0.572 40.205 40.800 -0.038 0.000 0.955 107 D HN 0.270 nan 8.370 nan 0.000 0.465 108 T N 0.280 114.641 114.554 -0.323 0.000 2.812 108 T HA -0.049 4.302 4.350 0.001 0.000 0.264 108 T C 2.016 176.263 174.700 -0.754 0.000 1.042 108 T CA 1.286 63.051 62.100 -0.559 0.000 1.140 108 T CB -0.261 68.237 68.868 -0.616 0.000 0.870 108 T HN 0.175 nan 8.240 nan 0.000 0.445 109 A N 1.748 124.217 122.820 -0.584 0.000 1.908 109 A HA -0.171 4.149 4.320 0.001 0.000 0.218 109 A C 2.200 179.541 177.584 -0.405 0.000 1.181 109 A CA 2.191 53.940 52.037 -0.480 0.000 0.627 109 A CB -0.565 18.175 19.000 -0.432 0.000 0.818 109 A HN 0.495 nan 8.150 nan 0.000 0.445 110 K N -0.353 119.745 120.400 -0.504 0.000 2.057 110 K HA -0.040 4.281 4.320 0.001 0.000 0.207 110 K C 2.119 178.622 176.600 -0.161 0.000 1.049 110 K CA 1.352 57.429 56.287 -0.350 0.000 0.931 110 K CB -0.379 31.913 32.500 -0.348 0.000 0.714 110 K HN 0.340 nan 8.250 nan 0.000 0.440 111 A N 0.537 123.266 122.820 -0.152 0.000 1.902 111 A HA -0.127 4.194 4.320 0.001 0.000 0.217 111 A C 1.939 179.604 177.584 0.135 0.000 1.181 111 A CA 1.315 53.339 52.037 -0.021 0.000 0.623 111 A CB -0.769 18.209 19.000 -0.037 0.000 0.818 111 A HN 0.360 nan 8.150 nan 0.000 0.443 112 F N 0.931 120.800 119.950 -0.134 0.000 2.186 112 F HA -0.091 4.437 4.527 0.001 0.000 0.299 112 F C 2.732 178.490 175.800 -0.070 0.000 1.090 112 F CA 1.364 59.298 58.000 -0.109 0.000 1.307 112 F CB -1.595 37.326 39.000 -0.131 0.000 1.019 112 F HN 0.180 nan 8.300 nan 0.000 0.489 113 T N 0.213 114.829 114.554 0.104 0.000 2.746 113 T HA -0.168 4.182 4.350 0.001 0.000 0.267 113 T C 1.817 176.535 174.700 0.031 0.000 1.039 113 T CA 1.445 63.568 62.100 0.038 0.000 1.142 113 T CB -0.309 68.544 68.868 -0.024 0.000 0.866 113 T HN 0.136 nan 8.240 nan 0.000 0.444 114 N N 1.086 119.800 118.700 0.024 0.000 2.104 114 N HA -0.114 4.627 4.740 0.001 0.000 0.190 114 N C 1.901 177.434 175.510 0.038 0.000 1.024 114 N CA 1.268 54.331 53.050 0.023 0.000 0.853 114 N CB -0.392 38.106 38.487 0.018 0.000 1.008 114 N HN 0.607 nan 8.380 nan 0.000 0.424 115 E N 1.061 121.295 120.200 0.056 0.000 2.072 115 E HA -0.102 4.249 4.350 0.001 0.000 0.191 115 E C 2.076 178.691 176.600 0.025 0.000 0.985 115 E CA 1.006 57.432 56.400 0.043 0.000 0.801 115 E CB -0.114 29.615 29.700 0.050 0.000 0.750 115 E HN 0.540 nan 8.360 nan 0.000 0.452 116 I N -1.301 119.286 120.570 0.028 0.000 2.439 116 I HA -0.119 4.052 4.170 0.001 0.000 0.251 116 I C 2.346 178.488 176.117 0.042 0.000 1.139 116 I CA 1.508 62.822 61.300 0.023 0.000 1.438 116 I CB -0.455 37.561 38.000 0.026 0.000 1.085 116 I HN 0.124 nan 8.210 nan 0.000 0.427 117 E N 1.859 122.089 120.200 0.050 0.000 2.118 117 E HA -0.259 4.092 4.350 0.001 0.000 0.195 117 E C 1.688 178.329 176.600 0.068 0.000 0.992 117 E CA 1.697 58.140 56.400 0.071 0.000 0.804 117 E CB -0.016 29.707 29.700 0.038 0.000 0.741 117 E HN 0.573 nan 8.360 nan 0.000 0.458 118 N N -0.020 118.706 118.700 0.043 0.000 2.409 118 N HA -0.033 4.707 4.740 0.001 0.000 0.179 118 N C 1.467 176.991 175.510 0.024 0.000 1.032 118 N CA 0.711 53.781 53.050 0.034 0.000 0.898 118 N CB 0.037 38.539 38.487 0.026 0.000 0.971 118 N HN 0.186 nan 8.380 nan 0.000 0.441 119 R N -0.569 119.942 120.500 0.018 0.000 2.195 119 R HA 0.193 4.534 4.340 0.001 0.000 0.197 119 R C 0.515 176.814 176.300 -0.001 0.000 0.990 119 R CA -0.093 56.009 56.100 0.002 0.000 1.048 119 R CB 0.093 30.388 30.300 -0.009 0.000 0.997 119 R HN 0.049 nan 8.270 nan 0.000 0.502 120 C N 3.485 122.791 119.300 0.010 0.000 2.638 120 C HA 0.157 4.618 4.460 0.001 0.000 0.410 120 C C -1.203 173.783 174.990 -0.007 0.000 1.404 120 C CA -1.804 57.216 59.018 0.002 0.000 1.651 120 C CB 0.657 28.409 27.740 0.020 0.000 2.495 120 C HN 0.254 nan 8.230 nan 0.000 0.606 121 P HA -0.142 nan 4.420 nan 0.000 0.216 121 P C 1.634 178.911 177.300 -0.038 0.000 1.153 121 P CA 1.506 64.587 63.100 -0.031 0.000 0.858 121 P CB 0.032 31.708 31.700 -0.040 0.000 0.789 122 V N -0.739 119.146 119.914 -0.048 0.000 2.453 122 V HA -0.179 3.942 4.120 0.001 0.000 0.247 122 V C 2.369 178.386 176.094 -0.129 0.000 1.048 122 V CA 2.104 64.356 62.300 -0.080 0.000 1.049 122 V CB -1.431 30.342 31.823 -0.083 0.000 0.672 122 V HN 0.141 nan 8.190 nan 0.000 0.457 123 S N -0.175 115.470 115.700 -0.091 0.000 2.370 123 S HA -0.249 4.222 4.470 0.001 0.000 0.226 123 S C 2.004 176.621 174.600 0.029 0.000 1.033 123 S CA 1.685 59.859 58.200 -0.044 0.000 1.011 123 S CB -0.291 62.997 63.200 0.147 0.000 0.852 123 S HN 0.596 nan 8.310 nan 0.000 0.457 124 K N 0.827 121.240 120.400 0.022 0.000 2.097 124 K HA 0.015 4.335 4.320 0.001 0.000 0.206 124 K C 1.971 178.578 176.600 0.011 0.000 1.049 124 K CA 0.931 57.235 56.287 0.029 0.000 0.933 124 K CB -0.350 32.157 32.500 0.011 0.000 0.717 124 K HN 0.310 nan 8.250 nan 0.000 0.442 125 L N 0.732 121.941 121.223 -0.023 0.000 2.131 125 L HA -0.158 4.183 4.340 0.001 0.000 0.210 125 L C 1.974 178.831 176.870 -0.022 0.000 1.092 125 L CA 0.993 55.819 54.840 -0.024 0.000 0.759 125 L CB -0.235 41.801 42.059 -0.038 0.000 0.903 125 L HN 0.189 nan 8.230 nan 0.000 0.435 126 L N -0.914 120.274 121.223 -0.059 0.000 2.567 126 L HA -0.028 4.312 4.340 0.001 0.000 0.225 126 L C 2.376 179.324 176.870 0.129 0.000 1.119 126 L CA 0.093 54.905 54.840 -0.047 0.000 0.871 126 L CB -0.298 41.556 42.059 -0.341 0.000 1.036 126 L HN 0.191 nan 8.230 nan 0.000 0.459 127 K N 1.086 121.577 120.400 0.152 0.000 2.044 127 K HA -0.195 4.126 4.320 0.001 0.000 0.210 127 K C 1.135 177.815 176.600 0.134 0.000 1.049 127 K CA 1.692 58.093 56.287 0.189 0.000 0.927 127 K CB 0.103 32.674 32.500 0.117 0.000 0.713 127 K HN 0.305 nan 8.250 nan 0.000 0.443 128 N N 0.263 119.018 118.700 0.091 0.000 2.268 128 N HA -0.021 4.720 4.740 0.001 0.000 0.204 128 N C 0.982 176.532 175.510 0.067 0.000 1.124 128 N CA 0.565 53.655 53.050 0.068 0.000 0.838 128 N CB 0.816 39.332 38.487 0.048 0.000 0.994 128 N HN 0.289 nan 8.380 nan 0.000 0.489 129 S N -0.687 115.066 115.700 0.087 0.000 2.461 129 S HA 0.073 4.543 4.470 0.001 0.000 0.228 129 S C 1.685 176.334 174.600 0.083 0.000 1.005 129 S CA 0.806 59.054 58.200 0.080 0.000 0.942 129 S CB -0.146 63.110 63.200 0.093 0.000 0.776 129 S HN 0.338 nan 8.310 nan 0.000 0.514 130 G N 1.554 110.410 108.800 0.092 0.000 2.184 130 G HA2 -0.283 3.678 3.960 0.001 0.000 0.264 130 G HA3 -0.283 3.678 3.960 0.001 0.000 0.264 130 G C 0.511 175.470 174.900 0.098 0.000 0.975 130 G CA 0.470 45.618 45.100 0.080 0.000 0.642 130 G HN 0.587 nan 8.290 nan 0.000 0.536 131 N N -1.199 117.585 118.700 0.139 0.000 2.170 131 N HA 0.274 5.015 4.740 0.001 0.000 0.222 131 N C -0.518 175.135 175.510 0.238 0.000 1.218 131 N CA -0.131 53.015 53.050 0.161 0.000 0.889 131 N CB 0.537 39.117 38.487 0.154 0.000 1.083 131 N HN 0.486 nan 8.380 nan 0.000 0.520 132 Y N 1.547 121.895 120.300 0.079 0.000 2.350 132 Y HA 0.584 5.135 4.550 0.002 0.000 0.338 132 Y C -0.524 175.428 175.900 0.087 0.000 0.961 132 Y CA -1.140 57.009 58.100 0.082 0.000 1.100 132 Y CB 0.885 39.381 38.460 0.060 0.000 1.179 132 Y HN -0.041 nan 8.280 nan 0.000 0.454 133 T N 5.237 119.693 114.554 -0.163 0.000 2.906 133 T HA 0.756 5.106 4.350 0.001 0.000 0.295 133 T C -1.238 173.212 174.700 -0.417 0.000 1.075 133 T CA -0.806 61.151 62.100 -0.238 0.000 1.005 133 T CB 2.089 71.044 68.868 0.145 0.000 1.136 133 T HN 0.765 nan 8.240 nan 0.000 0.498 134 I N 0.975 121.330 120.570 -0.359 0.000 2.722 134 I HA 0.627 4.798 4.170 0.001 0.000 0.295 134 I C -1.521 174.506 176.117 -0.151 0.000 1.161 134 I CA -0.771 60.330 61.300 -0.331 0.000 1.032 134 I CB 2.116 39.945 38.000 -0.286 0.000 1.244 134 I HN 1.105 nan 8.210 nan 0.000 0.421 135 E N 3.793 123.916 120.200 -0.128 0.000 2.433 135 E HA 0.534 4.885 4.350 0.001 0.000 0.278 135 E C -1.715 174.903 176.600 0.031 0.000 0.976 135 E CA -0.856 55.553 56.400 0.014 0.000 0.793 135 E CB 2.040 31.824 29.700 0.139 0.000 1.311 135 E HN 0.382 nan 8.360 nan 0.000 0.460 136 T N 1.052 115.639 114.554 0.055 0.000 2.829 136 T HA 0.529 4.880 4.350 0.001 0.000 0.282 136 T C -0.190 174.645 174.700 0.225 0.000 0.990 136 T CA -0.557 61.557 62.100 0.024 0.000 1.028 136 T CB 1.118 69.832 68.868 -0.257 0.000 0.951 136 T HN 0.550 nan 8.240 nan 0.000 0.460 137 V N 0.418 120.473 119.914 0.234 0.000 3.102 137 V HA 0.725 4.845 4.120 0.001 0.000 0.312 137 V C 0.971 177.216 176.094 0.252 0.000 1.135 137 V CA -0.572 61.905 62.300 0.294 0.000 1.022 137 V CB 1.495 33.466 31.823 0.247 0.000 1.056 137 V HN 0.870 nan 8.190 nan 0.000 0.436 138 T N -1.349 113.315 114.554 0.183 0.000 3.035 138 T HA 0.250 4.601 4.350 0.001 0.000 0.259 138 T C 0.303 174.968 174.700 -0.058 0.000 1.078 138 T CA 1.201 63.352 62.100 0.085 0.000 1.132 138 T CB -0.534 68.356 68.868 0.038 0.000 0.900 138 T HN 1.157 nan 8.240 nan 0.000 0.480 139 D N -0.813 119.541 120.400 -0.076 0.000 2.692 139 D HA 0.373 5.013 4.640 0.001 0.000 0.303 139 D C -0.973 175.290 176.300 -0.062 0.000 1.278 139 D CA -1.021 52.857 54.000 -0.204 0.000 0.852 139 D CB -0.040 40.696 40.800 -0.106 0.000 1.375 139 D HN -0.049 nan 8.370 nan 0.000 0.453 140 F N -0.984 118.983 119.950 0.028 0.000 2.684 140 F HA 0.451 4.979 4.527 0.002 0.000 0.298 140 F C 1.404 177.218 175.800 0.023 0.000 1.120 140 F CA -0.607 57.411 58.000 0.030 0.000 1.332 140 F CB -0.897 38.119 39.000 0.026 0.000 0.986 140 F HN 0.528 nan 8.300 nan 0.000 0.524 141 K N 0.000 120.489 120.400 0.149 0.000 2.780 141 K HA 0.000 4.321 4.320 0.001 0.000 0.191 141 K CA 0.000 56.340 56.287 0.089 0.000 0.838 141 K CB 0.000 32.526 32.500 0.044 0.000 1.064 141 K HN 0.000 nan 8.250 nan 0.000 0.543