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 2gml_1_B DATA FIRST_RESID 1 DATA SEQUENCE DLVLIALNKP VGIVSTTEDG ERDNIVDFVN HSKRVFPIGR LDKDSQGLIF DATA SEQUENCE LTNHGDLVNK ILRAGNDHEK EYLVTVDKPI TEEFIRGXSA GVPILGTVTK DATA SEQUENCE KCKVKKEAPF VFRITLVQGL NRQIRRXCEH FGYEVKKLER TRIXNVSLSG DATA SEQUENCE IPLGEWRDLT DDELIDLFKL IENSS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.039 54.000 0.065 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 L N 1.702 122.946 121.223 0.035 0.000 2.319 2 L HA 0.446 4.786 4.340 0.000 0.000 0.280 2 L C -0.950 175.847 176.870 -0.121 0.000 1.099 2 L CA -0.233 54.576 54.840 -0.052 0.000 0.828 2 L CB 1.061 43.183 42.059 0.105 0.000 1.150 2 L HN 0.155 nan 8.230 nan 0.000 0.442 3 V N 6.993 126.760 119.914 -0.246 0.000 2.349 3 V HA 0.337 4.457 4.120 0.000 0.000 0.284 3 V C -0.461 175.495 176.094 -0.229 0.000 1.014 3 V CA -0.551 61.608 62.300 -0.236 0.000 0.826 3 V CB 1.738 33.340 31.823 -0.368 0.000 1.009 3 V HN 0.530 nan 8.190 nan 0.000 0.431 4 L N 7.960 129.094 121.223 -0.149 0.000 2.406 4 L HA 0.735 5.075 4.340 0.000 0.000 0.270 4 L C -0.505 176.307 176.870 -0.097 0.000 0.982 4 L CA -0.091 54.669 54.840 -0.134 0.000 0.843 4 L CB 1.376 43.361 42.059 -0.124 0.000 1.225 4 L HN 0.682 nan 8.230 nan 0.000 0.412 5 I N 1.374 121.897 120.570 -0.078 0.000 3.067 5 I HA 1.016 5.186 4.170 0.000 0.000 0.312 5 I C -0.726 175.501 176.117 0.182 0.000 1.073 5 I CA -1.012 60.306 61.300 0.032 0.000 1.016 5 I CB 2.373 40.309 38.000 -0.107 0.000 1.227 5 I HN 0.622 nan 8.210 nan 0.000 0.456 6 A N 3.572 126.551 122.820 0.266 0.000 2.335 6 A HA 0.727 5.047 4.320 0.000 0.000 0.304 6 A C -1.179 176.561 177.584 0.260 0.000 1.118 6 A CA -0.464 51.760 52.037 0.312 0.000 0.757 6 A CB 1.227 20.423 19.000 0.326 0.000 1.188 6 A HN 0.737 nan 8.150 nan 0.000 0.460 7 L N 2.300 123.634 121.223 0.185 0.000 2.317 7 L HA 0.588 4.929 4.340 0.000 0.000 0.281 7 L C -0.218 176.734 176.870 0.136 0.000 1.024 7 L CA -0.391 54.583 54.840 0.222 0.000 0.810 7 L CB 1.560 43.729 42.059 0.183 0.000 1.240 7 L HN 0.628 nan 8.230 nan 0.000 0.427 8 N N 4.264 123.060 118.700 0.160 0.000 2.767 8 N HA 0.110 4.850 4.740 0.000 0.000 0.238 8 N C -0.705 174.861 175.510 0.094 0.000 1.083 8 N CA -0.178 52.925 53.050 0.088 0.000 0.964 8 N CB 0.159 38.697 38.487 0.084 0.000 1.252 8 N HN 0.686 nan 8.380 nan 0.000 0.512 9 K N 3.565 123.990 120.400 0.042 0.000 2.416 9 K HA 0.188 4.508 4.320 0.000 0.000 0.283 9 K C -2.347 174.217 176.600 -0.059 0.000 1.037 9 K CA -1.052 55.225 56.287 -0.016 0.000 0.995 9 K CB 0.525 32.999 32.500 -0.043 0.000 0.938 9 K HN 0.300 nan 8.250 nan 0.000 0.475 10 P HA 0.043 nan 4.420 nan 0.000 0.276 10 P C -0.844 176.379 177.300 -0.128 0.000 1.252 10 P CA -0.642 62.385 63.100 -0.121 0.000 0.802 10 P CB 0.707 32.302 31.700 -0.175 0.000 1.035 11 V N 0.997 120.865 119.914 -0.077 0.000 2.811 11 V HA 0.380 4.501 4.120 0.000 0.000 0.302 11 V C 1.551 177.596 176.094 -0.082 0.000 1.063 11 V CA 1.872 64.135 62.300 -0.061 0.000 1.088 11 V CB -0.080 31.725 31.823 -0.030 0.000 0.982 11 V HN 1.023 nan 8.190 nan 0.000 0.485 12 G N 3.931 112.687 108.800 -0.073 0.000 2.284 12 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 12 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 12 G C 0.137 174.980 174.900 -0.096 0.000 1.009 12 G CA 0.067 45.124 45.100 -0.072 0.000 0.625 12 G HN 1.101 nan 8.290 nan 0.000 0.501 13 I N 0.614 121.088 120.570 -0.159 0.000 2.412 13 I HA 0.795 4.965 4.170 0.000 0.000 0.296 13 I C 0.500 176.556 176.117 -0.100 0.000 0.987 13 I CA -1.392 59.812 61.300 -0.160 0.000 1.180 13 I CB 1.961 39.762 38.000 -0.331 0.000 1.340 13 I HN 0.203 nan 8.210 nan 0.000 0.455 14 V N 2.571 122.455 119.914 -0.050 0.000 2.863 14 V HA 0.508 4.628 4.120 0.000 0.000 0.307 14 V C 0.407 176.497 176.094 -0.007 0.000 1.061 14 V CA -0.579 61.707 62.300 -0.023 0.000 1.024 14 V CB 1.207 33.026 31.823 -0.006 0.000 1.049 14 V HN 0.834 nan 8.190 nan 0.000 0.471 15 S N 1.820 117.523 115.700 0.004 0.000 2.543 15 S HA 0.596 5.066 4.470 0.000 0.000 0.299 15 S C 0.034 174.652 174.600 0.030 0.000 1.125 15 S CA -0.216 57.996 58.200 0.021 0.000 1.098 15 S CB 0.128 63.341 63.200 0.021 0.000 1.063 15 S HN 1.126 nan 8.310 nan 0.000 0.493 16 T N 1.301 115.877 114.554 0.037 0.000 3.393 16 T HA 0.326 4.677 4.350 0.000 0.000 0.359 16 T C -0.922 173.807 174.700 0.050 0.000 1.380 16 T CA -0.441 61.682 62.100 0.038 0.000 1.132 16 T CB 1.252 70.136 68.868 0.026 0.000 1.284 16 T HN 0.197 nan 8.240 nan 0.000 0.477 17 T N 3.395 117.983 114.554 0.056 0.000 3.350 17 T HA 0.713 5.063 4.350 0.000 0.000 0.246 17 T C 0.273 175.003 174.700 0.050 0.000 1.284 17 T CA 0.441 62.582 62.100 0.068 0.000 1.329 17 T CB 0.060 68.995 68.868 0.112 0.000 1.033 17 T HN 0.963 nan 8.240 nan 0.000 0.632 18 E N -0.098 120.124 120.200 0.037 0.000 2.166 18 E HA 0.706 5.056 4.350 0.000 0.000 0.223 18 E C 0.235 176.849 176.600 0.024 0.000 1.174 18 E CA 0.382 56.799 56.400 0.027 0.000 0.901 18 E CB -0.563 29.148 29.700 0.018 0.000 1.893 18 E HN 0.303 nan 8.360 nan 0.000 0.487 19 D N -1.457 118.954 120.400 0.018 0.000 3.910 19 D HA -0.043 4.597 4.640 0.000 0.000 0.153 19 D C 1.346 177.658 176.300 0.019 0.000 0.802 19 D CA 2.879 56.889 54.000 0.017 0.000 1.009 19 D CB -1.662 nan 40.800 nan 0.000 0.453 19 D HN 1.869 nan 8.370 nan 0.000 0.422 20 G N -1.845 106.967 108.800 0.019 0.000 4.098 20 G HA2 0.630 4.590 3.960 0.000 0.000 0.300 20 G HA3 0.630 4.590 3.960 0.000 0.000 0.300 20 G C 1.119 176.034 174.900 0.025 0.000 1.187 20 G CA 1.862 46.974 45.100 0.021 0.000 0.964 20 G HN 2.039 nan 8.290 nan 0.000 0.559 21 E N -0.701 119.517 120.200 0.029 0.000 4.001 21 E HA -0.291 4.060 4.350 0.000 0.000 0.234 21 E C 2.158 178.778 176.600 0.034 0.000 1.285 21 E CA 4.900 61.321 56.400 0.035 0.000 2.099 21 E CB -1.559 nan 29.700 nan 0.000 1.843 21 E HN 2.337 nan 8.360 nan 0.000 0.275 22 R N -0.731 119.789 120.500 0.033 0.000 4.022 22 R HA -0.191 4.149 4.340 0.000 0.000 0.233 22 R C 0.912 177.235 176.300 0.039 0.000 0.305 22 R CA 2.427 58.545 56.100 0.031 0.000 0.879 22 R CB -2.087 nan 30.300 nan 0.000 0.973 22 R HN 1.432 nan 8.270 nan 0.000 0.570 23 D N 2.346 122.765 120.400 0.031 0.000 2.863 23 D HA 0.214 4.855 4.640 0.000 0.000 0.323 23 D C -0.585 175.730 176.300 0.025 0.000 1.286 23 D CA -0.013 54.006 54.000 0.033 0.000 0.921 23 D CB -0.271 40.532 40.800 0.006 0.000 1.024 23 D HN 0.711 nan 8.370 nan 0.000 0.505 24 N N 0.479 119.210 118.700 0.050 0.000 2.498 24 N HA 0.107 4.847 4.740 0.000 0.000 0.287 24 N C 1.143 176.703 175.510 0.084 0.000 1.097 24 N CA -0.575 52.505 53.050 0.050 0.000 0.973 24 N CB 2.405 40.924 38.487 0.054 0.000 1.153 24 N HN 0.084 nan 8.380 nan 0.000 0.472 25 I N 1.931 122.538 120.570 0.062 0.000 2.185 25 I HA -0.338 3.833 4.170 0.000 0.000 0.246 25 I C 1.676 177.885 176.117 0.153 0.000 1.088 25 I CA 1.369 62.730 61.300 0.102 0.000 1.347 25 I CB 0.138 38.170 38.000 0.054 0.000 1.041 25 I HN 0.416 nan 8.210 nan 0.000 0.415 26 V N 1.223 121.193 119.914 0.092 0.000 2.252 26 V HA -0.369 3.752 4.120 0.000 0.000 0.249 26 V C 2.042 178.179 176.094 0.072 0.000 1.056 26 V CA 2.590 64.922 62.300 0.054 0.000 1.022 26 V CB -0.988 30.865 31.823 0.049 0.000 0.641 26 V HN 0.483 nan 8.190 nan 0.000 0.445 27 D N -0.641 119.819 120.400 0.099 0.000 2.117 27 D HA -0.182 4.458 4.640 0.000 0.000 0.197 27 D C 1.834 178.211 176.300 0.129 0.000 0.987 27 D CA 1.354 55.412 54.000 0.097 0.000 0.829 27 D CB -0.356 40.503 40.800 0.098 0.000 0.961 27 D HN 0.481 nan 8.370 nan 0.000 0.460 28 F N 0.802 120.775 119.950 0.037 0.000 2.134 28 F HA -0.159 4.369 4.527 0.000 0.000 0.299 28 F C 2.017 177.871 175.800 0.091 0.000 1.097 28 F CA 0.863 58.898 58.000 0.057 0.000 1.264 28 F CB -0.141 38.890 39.000 0.052 0.000 1.001 28 F HN -0.095 nan 8.300 nan 0.000 0.479 29 V N 1.243 121.218 119.914 0.102 0.000 3.510 29 V HA -0.020 4.100 4.120 0.000 0.000 0.270 29 V C 0.457 176.575 176.094 0.040 0.000 1.201 29 V CA 0.863 63.174 62.300 0.017 0.000 1.166 29 V CB -1.802 29.960 31.823 -0.102 0.000 0.825 29 V HN 0.590 nan 8.190 nan 0.000 0.484 30 N N 2.235 120.945 118.700 0.017 0.000 2.913 30 N HA -0.262 4.478 4.740 0.000 0.000 0.301 30 N C -0.225 175.326 175.510 0.069 0.000 1.061 30 N CA 0.842 53.911 53.050 0.032 0.000 0.827 30 N CB -1.077 37.412 38.487 0.003 0.000 0.971 30 N HN 0.780 nan 8.380 nan 0.000 0.606 31 H N 0.777 119.812 119.070 -0.059 0.000 2.467 31 H HA 0.204 4.760 4.556 0.000 0.000 0.326 31 H C 1.231 176.529 175.328 -0.051 0.000 1.094 31 H CA 0.336 56.342 56.048 -0.070 0.000 1.253 31 H CB 1.149 30.759 29.762 -0.254 0.000 1.439 31 H HN 0.524 nan 8.280 nan 0.000 0.479 32 S N 2.460 118.102 115.700 -0.097 0.000 2.440 32 S HA -0.116 4.354 4.470 0.000 0.000 0.240 32 S C 0.965 175.617 174.600 0.087 0.000 1.014 32 S CA 1.180 59.376 58.200 -0.007 0.000 0.980 32 S CB -0.275 62.889 63.200 -0.060 0.000 0.775 32 S HN 0.730 nan 8.310 nan 0.000 0.499 33 K N 1.055 121.610 120.400 0.257 0.000 2.267 33 K HA 0.614 4.934 4.320 0.000 0.000 0.246 33 K C -0.270 176.292 176.600 -0.063 0.000 0.954 33 K CA -1.158 55.176 56.287 0.078 0.000 0.824 33 K CB 0.428 32.950 32.500 0.037 0.000 1.167 33 K HN 0.389 nan 8.250 nan 0.000 0.431 34 R N 0.540 120.965 120.500 -0.125 0.000 2.585 34 R HA 0.353 4.693 4.340 0.000 0.000 0.275 34 R C -0.498 175.487 176.300 -0.525 0.000 1.018 34 R CA 0.217 56.184 56.100 -0.221 0.000 1.072 34 R CB 0.167 30.391 30.300 -0.127 0.000 0.953 34 R HN 0.449 nan 8.270 nan 0.000 0.419 35 V N 4.201 123.730 119.914 -0.641 0.000 3.159 35 V HA 0.591 4.712 4.120 0.000 0.000 0.308 35 V C -1.244 174.337 176.094 -0.854 0.000 1.190 35 V CA -0.834 60.922 62.300 -0.907 0.000 1.037 35 V CB 2.121 33.585 31.823 -0.598 0.000 1.060 35 V HN 0.620 nan 8.190 nan 0.000 0.437 36 F N 0.406 120.307 119.950 -0.082 0.000 2.619 36 F HA 0.738 5.265 4.527 0.000 0.000 0.308 36 F C -2.893 172.893 175.800 -0.023 0.000 1.097 36 F CA -2.867 55.109 58.000 -0.039 0.000 0.953 36 F CB 1.081 40.071 39.000 -0.018 0.000 1.287 36 F HN 0.209 nan 8.300 nan 0.000 0.446 37 P HA 0.185 nan 4.420 nan 0.000 0.268 37 P C -0.443 176.942 177.300 0.143 0.000 1.208 37 P CA 0.009 63.181 63.100 0.120 0.000 0.777 37 P CB 0.720 32.471 31.700 0.086 0.000 0.875 38 I N 1.827 122.478 120.570 0.135 0.000 2.388 38 I HA 0.468 4.638 4.170 0.000 0.000 0.281 38 I C 0.860 177.039 176.117 0.103 0.000 1.046 38 I CA 0.012 61.399 61.300 0.146 0.000 1.187 38 I CB 0.109 38.245 38.000 0.227 0.000 1.351 38 I HN 0.622 nan 8.210 nan 0.000 0.472 39 G N 3.694 112.540 108.800 0.077 0.000 2.610 39 G HA2 0.088 4.048 3.960 0.000 0.000 0.304 39 G HA3 0.088 4.048 3.960 0.000 0.000 0.304 39 G C -0.678 174.248 174.900 0.044 0.000 1.309 39 G CA -0.414 44.720 45.100 0.056 0.000 0.906 39 G HN 0.832 nan 8.290 nan 0.000 0.521 40 R N -1.200 119.322 120.500 0.038 0.000 2.621 40 R HA 0.897 5.237 4.340 0.000 0.000 0.292 40 R C -0.702 175.618 176.300 0.033 0.000 0.969 40 R CA -0.130 55.989 56.100 0.031 0.000 0.887 40 R CB 1.824 32.140 30.300 0.027 0.000 1.180 40 R HN 1.461 nan 8.270 nan 0.000 0.450 41 L N 3.637 124.875 121.223 0.025 0.000 2.415 41 L HA 0.331 4.672 4.340 0.000 0.000 0.268 41 L C -0.832 176.048 176.870 0.017 0.000 0.984 41 L CA -0.899 53.959 54.840 0.031 0.000 0.853 41 L CB 1.783 43.851 42.059 0.015 0.000 1.215 41 L HN 0.884 nan 8.230 nan 0.000 0.419 42 D N 3.365 123.778 120.400 0.021 0.000 2.505 42 D HA -0.190 4.450 4.640 0.000 0.000 0.229 42 D C 0.810 177.110 176.300 -0.001 0.000 1.215 42 D CA 0.404 54.410 54.000 0.011 0.000 0.880 42 D CB 1.235 42.043 40.800 0.012 0.000 1.228 42 D HN 0.514 nan 8.370 nan 0.000 0.497 43 K N 0.781 121.178 120.400 -0.006 0.000 2.097 43 K HA -0.180 4.140 4.320 0.000 0.000 0.206 43 K C 1.219 177.809 176.600 -0.018 0.000 1.049 43 K CA 1.580 57.856 56.287 -0.018 0.000 0.933 43 K CB 0.123 32.614 32.500 -0.014 0.000 0.717 43 K HN 0.434 nan 8.250 nan 0.000 0.442 44 D N -0.358 120.040 120.400 -0.005 0.000 2.347 44 D HA -0.026 4.614 4.640 0.000 0.000 0.213 44 D C 0.452 176.754 176.300 0.004 0.000 0.985 44 D CA 0.159 54.159 54.000 -0.000 0.000 0.879 44 D CB 0.059 40.864 40.800 0.009 0.000 0.919 44 D HN -0.061 nan 8.370 nan 0.000 0.526 45 S N -0.236 115.469 115.700 0.008 0.000 2.681 45 S HA 0.456 4.926 4.470 0.000 0.000 0.270 45 S C 0.153 174.759 174.600 0.010 0.000 1.209 45 S CA -0.667 57.547 58.200 0.023 0.000 0.988 45 S CB 1.258 64.485 63.200 0.045 0.000 1.006 45 S HN 0.450 nan 8.310 nan 0.000 0.558 46 Q N -0.965 118.848 119.800 0.022 0.000 2.685 46 Q HA 0.690 5.030 4.340 0.000 0.000 0.301 46 Q C -0.370 175.627 176.000 -0.005 0.000 0.924 46 Q CA -0.963 54.839 55.803 -0.002 0.000 0.755 46 Q CB 1.047 29.780 28.738 -0.007 0.000 1.470 46 Q HN 1.019 nan 8.270 nan 0.000 0.434 47 G N 0.072 108.858 108.800 -0.022 0.000 2.447 47 G HA2 -0.063 3.897 3.960 0.000 0.000 0.220 47 G HA3 -0.063 3.897 3.960 0.000 0.000 0.220 47 G C -1.286 173.573 174.900 -0.067 0.000 1.261 47 G CA -0.571 44.501 45.100 -0.046 0.000 1.000 47 G HN 0.688 nan 8.290 nan 0.000 0.515 48 L N 0.777 121.929 121.223 -0.118 0.000 2.499 48 L HA 0.593 4.933 4.340 0.000 0.000 0.273 48 L C 0.274 177.000 176.870 -0.240 0.000 1.195 48 L CA 0.351 55.090 54.840 -0.169 0.000 0.882 48 L CB 0.094 42.017 42.059 -0.228 0.000 1.133 48 L HN 0.680 nan 8.230 nan 0.000 0.483 49 I N 4.160 124.594 120.570 -0.225 0.000 2.775 49 I HA 0.332 4.502 4.170 0.000 0.000 0.295 49 I C -1.267 174.760 176.117 -0.150 0.000 1.287 49 I CA -0.594 60.568 61.300 -0.229 0.000 1.029 49 I CB 2.270 40.223 38.000 -0.078 0.000 1.282 49 I HN 0.373 nan 8.210 nan 0.000 0.426 50 F N 6.698 126.655 119.950 0.012 0.000 2.399 50 F HA 0.583 5.111 4.527 0.000 0.000 0.334 50 F C -0.573 175.215 175.800 -0.019 0.000 1.097 50 F CA -0.826 57.174 58.000 0.000 0.000 1.076 50 F CB 1.491 40.500 39.000 0.015 0.000 1.162 50 F HN 0.126 nan 8.300 nan 0.000 0.495 51 L N 2.423 123.729 121.223 0.138 0.000 2.409 51 L HA 0.584 4.924 4.340 0.000 0.000 0.272 51 L C -0.135 176.664 176.870 -0.118 0.000 0.980 51 L CA -0.264 54.564 54.840 -0.020 0.000 0.826 51 L CB 2.274 44.247 42.059 -0.143 0.000 1.268 51 L HN 0.603 nan 8.230 nan 0.000 0.407 52 T N -0.582 113.904 114.554 -0.114 0.000 2.864 52 T HA 0.349 4.699 4.350 0.000 0.000 0.289 52 T C 0.232 174.719 174.700 -0.354 0.000 1.082 52 T CA -0.536 61.451 62.100 -0.188 0.000 1.009 52 T CB 1.269 70.113 68.868 -0.040 0.000 1.234 52 T HN 0.715 nan 8.240 nan 0.000 0.526 53 N N 0.272 118.727 118.700 -0.410 0.000 2.236 53 N HA 0.051 4.791 4.740 0.000 0.000 0.196 53 N C -0.338 175.130 175.510 -0.070 0.000 1.114 53 N CA 0.077 52.826 53.050 -0.501 0.000 0.859 53 N CB -0.057 38.138 38.487 -0.488 0.000 0.982 53 N HN 0.455 nan 8.380 nan 0.000 0.493 54 H N 0.163 119.321 119.070 0.146 0.000 2.623 54 H HA 0.406 4.962 4.556 0.000 0.000 0.299 54 H C 1.176 176.653 175.328 0.248 0.000 1.052 54 H CA -0.518 55.643 56.048 0.188 0.000 1.231 54 H CB 1.306 31.114 29.762 0.076 0.000 1.389 54 H HN 0.227 nan 8.280 nan 0.000 0.469 55 G N 2.503 111.514 108.800 0.351 0.000 2.470 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 55 G C 1.087 176.001 174.900 0.025 0.000 1.121 55 G CA 0.915 46.041 45.100 0.044 0.000 0.766 55 G HN 0.611 nan 8.290 nan 0.000 0.553 56 D N -0.377 120.050 120.400 0.045 0.000 2.289 56 D HA 0.007 4.647 4.640 0.000 0.000 0.207 56 D C 2.154 178.458 176.300 0.008 0.000 0.966 56 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 56 D CB -0.212 40.568 40.800 -0.032 0.000 0.943 56 D HN 0.314 nan 8.370 nan 0.000 0.514 57 L N 0.325 121.582 121.223 0.058 0.000 2.156 57 L HA -0.065 4.275 4.340 0.000 0.000 0.208 57 L C 2.151 179.054 176.870 0.055 0.000 1.095 57 L CA 0.468 55.331 54.840 0.039 0.000 0.770 57 L CB 0.018 42.140 42.059 0.105 0.000 0.914 57 L HN 0.049 nan 8.230 nan 0.000 0.439 58 V N 0.838 120.806 119.914 0.090 0.000 2.282 58 V HA -0.366 3.755 4.120 0.000 0.000 0.249 58 V C 2.807 178.934 176.094 0.055 0.000 1.057 58 V CA 2.417 64.772 62.300 0.092 0.000 1.032 58 V CB -1.496 30.378 31.823 0.085 0.000 0.645 58 V HN 0.734 nan 8.190 nan 0.000 0.447 59 N N -0.072 118.642 118.700 0.023 0.000 2.188 59 N HA -0.202 4.539 4.740 0.000 0.000 0.184 59 N C 1.854 177.372 175.510 0.012 0.000 1.018 59 N CA 1.605 54.661 53.050 0.011 0.000 0.858 59 N CB -0.450 38.031 38.487 -0.009 0.000 0.989 59 N HN 0.607 nan 8.380 nan 0.000 0.426 60 K N -0.391 120.007 120.400 -0.002 0.000 2.167 60 K HA 0.195 4.516 4.320 0.000 0.000 0.203 60 K C 1.763 178.367 176.600 0.007 0.000 1.052 60 K CA 0.713 56.990 56.287 -0.016 0.000 0.956 60 K CB 0.097 32.556 32.500 -0.068 0.000 0.735 60 K HN 0.455 nan 8.250 nan 0.000 0.451 61 I N 1.232 121.821 120.570 0.031 0.000 2.400 61 I HA -0.186 3.984 4.170 0.000 0.000 0.248 61 I C 2.387 178.569 176.117 0.109 0.000 1.109 61 I CA 0.451 61.794 61.300 0.073 0.000 1.425 61 I CB -0.055 38.002 38.000 0.096 0.000 1.094 61 I HN 0.086 nan 8.210 nan 0.000 0.425 62 L N 1.105 122.388 121.223 0.101 0.000 1.990 62 L HA -0.348 3.992 4.340 0.000 0.000 0.213 62 L C 3.262 180.185 176.870 0.089 0.000 1.072 62 L CA 2.442 57.342 54.840 0.099 0.000 0.755 62 L CB -0.618 41.486 42.059 0.074 0.000 0.889 62 L HN 0.246 nan 8.230 nan 0.000 0.432 63 R N -0.386 120.155 120.500 0.069 0.000 2.080 63 R HA -0.178 4.162 4.340 0.000 0.000 0.236 63 R C 2.221 178.582 176.300 0.101 0.000 1.137 63 R CA 2.009 58.149 56.100 0.066 0.000 0.943 63 R CB -1.775 28.551 30.300 0.043 0.000 0.846 63 R HN 0.662 nan 8.270 nan 0.000 0.431 64 A N 0.530 123.415 122.820 0.108 0.000 1.859 64 A HA 0.047 4.368 4.320 0.000 0.000 0.217 64 A C 2.924 180.667 177.584 0.265 0.000 1.198 64 A CA 2.156 54.295 52.037 0.169 0.000 0.629 64 A CB -1.482 17.553 19.000 0.058 0.000 0.830 64 A HN 0.884 nan 8.150 nan 0.000 0.446 65 G N -0.099 108.807 108.800 0.178 0.000 2.507 65 G HA2 -0.320 3.640 3.960 0.000 0.000 0.221 65 G HA3 -0.320 3.640 3.960 0.000 0.000 0.221 65 G C 1.127 176.133 174.900 0.176 0.000 1.119 65 G CA 1.215 46.427 45.100 0.187 0.000 0.751 65 G HN 0.558 nan 8.290 nan 0.000 0.574 66 N N 0.844 119.627 118.700 0.138 0.000 2.515 66 N HA 0.154 4.894 4.740 0.000 0.000 0.191 66 N C 1.050 176.601 175.510 0.068 0.000 1.182 66 N CA 1.099 54.206 53.050 0.094 0.000 0.879 66 N CB -0.001 38.528 38.487 0.069 0.000 0.984 66 N HN 0.596 nan 8.380 nan 0.000 0.453 67 D N -1.218 119.233 120.400 0.084 0.000 2.562 67 D HA 0.096 4.736 4.640 0.000 0.000 0.246 67 D C 0.039 176.165 176.300 -0.290 0.000 1.347 67 D CA -0.286 53.675 54.000 -0.066 0.000 0.800 67 D CB 0.228 40.984 40.800 -0.073 0.000 1.111 67 D HN 0.158 nan 8.370 nan 0.000 0.508 68 H N -0.572 118.525 119.070 0.046 0.000 2.941 68 H HA 0.484 5.040 4.556 0.000 0.000 0.344 68 H C -0.688 174.668 175.328 0.048 0.000 1.235 68 H CA -0.563 55.513 56.048 0.047 0.000 1.149 68 H CB 1.693 31.489 29.762 0.056 0.000 1.885 68 H HN 0.209 nan 8.280 nan 0.000 0.558 69 E N 1.078 121.380 120.200 0.170 0.000 2.392 69 E HA 0.288 4.638 4.350 0.000 0.000 0.256 69 E C -0.467 176.182 176.600 0.081 0.000 1.145 69 E CA -0.095 56.367 56.400 0.104 0.000 0.929 69 E CB 1.027 30.774 29.700 0.079 0.000 0.998 69 E HN 0.214 nan 8.360 nan 0.000 0.442 70 K N 1.153 121.585 120.400 0.054 0.000 2.523 70 K HA 0.260 4.580 4.320 0.000 0.000 0.257 70 K C -1.330 175.242 176.600 -0.047 0.000 0.932 70 K CA -0.572 55.694 56.287 -0.034 0.000 0.812 70 K CB 2.340 34.851 32.500 0.018 0.000 1.326 70 K HN 0.421 nan 8.250 nan 0.000 0.433 71 E N 2.198 122.276 120.200 -0.203 0.000 2.222 71 E HA 0.399 4.749 4.350 0.000 0.000 0.267 71 E C -1.578 174.840 176.600 -0.303 0.000 0.884 71 E CA -0.563 55.763 56.400 -0.123 0.000 0.764 71 E CB 1.081 30.736 29.700 -0.076 0.000 1.169 71 E HN 0.379 nan 8.360 nan 0.000 0.413 72 Y N 2.211 122.477 120.300 -0.057 0.000 2.570 72 Y HA 0.509 5.059 4.550 0.000 0.000 0.345 72 Y C -0.800 175.013 175.900 -0.144 0.000 1.014 72 Y CA -1.084 56.960 58.100 -0.094 0.000 1.063 72 Y CB 1.521 39.920 38.460 -0.101 0.000 1.272 72 Y HN 0.386 nan 8.280 nan 0.000 0.477 73 L N 2.618 123.843 121.223 0.004 0.000 2.377 73 L HA 0.560 4.900 4.340 0.000 0.000 0.270 73 L C -1.079 175.681 176.870 -0.184 0.000 0.991 73 L CA -0.661 54.114 54.840 -0.107 0.000 0.851 73 L CB 1.163 43.190 42.059 -0.054 0.000 1.218 73 L HN 0.408 nan 8.230 nan 0.000 0.420 74 V N 2.356 121.979 119.914 -0.485 0.000 2.532 74 V HA 0.642 4.763 4.120 0.000 0.000 0.295 74 V C 0.222 176.152 176.094 -0.273 0.000 1.041 74 V CA -0.533 61.464 62.300 -0.505 0.000 0.926 74 V CB 1.884 33.122 31.823 -0.975 0.000 0.992 74 V HN 0.714 nan 8.190 nan 0.000 0.457 75 T N 3.749 118.293 114.554 -0.017 0.000 2.815 75 T HA 0.545 4.895 4.350 0.000 0.000 0.289 75 T C -0.148 174.695 174.700 0.238 0.000 1.000 75 T CA -0.384 61.801 62.100 0.141 0.000 0.958 75 T CB 1.396 70.327 68.868 0.106 0.000 0.944 75 T HN 0.681 nan 8.240 nan 0.000 0.442 76 V N 1.160 121.289 119.914 0.359 0.000 3.369 76 V HA 0.600 4.720 4.120 0.000 0.000 0.309 76 V C 0.815 177.108 176.094 0.331 0.000 1.069 76 V CA -0.500 62.010 62.300 0.351 0.000 1.042 76 V CB 1.019 33.106 31.823 0.439 0.000 1.192 76 V HN 0.767 nan 8.190 nan 0.000 0.447 77 D N -0.108 120.416 120.400 0.207 0.000 2.323 77 D HA 0.210 4.851 4.640 0.000 0.000 0.218 77 D C 0.936 177.306 176.300 0.117 0.000 0.973 77 D CA 1.089 55.205 54.000 0.192 0.000 0.890 77 D CB -0.295 40.550 40.800 0.075 0.000 1.011 77 D HN 0.900 nan 8.370 nan 0.000 0.499 78 K N 0.785 121.072 120.400 -0.189 0.000 2.109 78 K HA 0.615 4.935 4.320 0.000 0.000 0.243 78 K C -2.702 173.583 176.600 -0.525 0.000 1.006 78 K CA -1.756 54.300 56.287 -0.385 0.000 0.917 78 K CB -0.660 31.456 32.500 -0.639 0.000 1.081 78 K HN -0.007 nan 8.250 nan 0.000 0.468 79 P HA 0.287 nan 4.420 nan 0.000 0.272 79 P C -0.553 176.651 177.300 -0.161 0.000 1.240 79 P CA -0.411 62.362 63.100 -0.545 0.000 0.791 79 P CB 0.379 31.860 31.700 -0.366 0.000 0.978 80 I N 0.982 121.498 120.570 -0.091 0.000 2.304 80 I HA 0.184 4.354 4.170 0.000 0.000 0.291 80 I C 0.769 176.926 176.117 0.067 0.000 1.018 80 I CA -0.147 61.197 61.300 0.075 0.000 1.260 80 I CB 0.813 38.886 38.000 0.120 0.000 1.390 80 I HN 0.356 nan 8.210 nan 0.000 0.475 81 T N 0.927 115.552 114.554 0.119 0.000 2.943 81 T HA 0.363 4.713 4.350 0.000 0.000 0.284 81 T C 1.045 175.779 174.700 0.056 0.000 1.015 81 T CA -0.231 61.919 62.100 0.082 0.000 1.042 81 T CB 1.749 70.680 68.868 0.105 0.000 1.055 81 T HN 0.643 nan 8.240 nan 0.000 0.500 82 E N 0.088 120.302 120.200 0.022 0.000 2.333 82 E HA 0.020 4.370 4.350 0.000 0.000 0.198 82 E C 2.066 178.649 176.600 -0.027 0.000 1.007 82 E CA 1.796 58.188 56.400 -0.012 0.000 0.845 82 E CB -1.479 28.218 29.700 -0.006 0.000 0.766 82 E HN 0.980 nan 8.360 nan 0.000 0.507 83 E N -0.457 119.753 120.200 0.018 0.000 2.086 83 E HA 0.104 4.454 4.350 0.000 0.000 0.190 83 E C 1.850 178.429 176.600 -0.035 0.000 0.975 83 E CA 0.893 57.313 56.400 0.033 0.000 0.813 83 E CB -0.735 29.029 29.700 0.106 0.000 0.768 83 E HN 0.657 nan 8.360 nan 0.000 0.457 84 F N 1.578 121.391 119.950 -0.229 0.000 2.126 84 F HA -0.067 4.461 4.527 0.000 0.000 0.299 84 F C 2.567 177.952 175.800 -0.691 0.000 1.096 84 F CA 2.204 59.869 58.000 -0.559 0.000 1.255 84 F CB -0.411 38.212 39.000 -0.628 0.000 0.997 84 F HN 0.252 nan 8.300 nan 0.000 0.479 85 I N -0.047 120.192 120.570 -0.551 0.000 2.617 85 I HA 0.057 4.227 4.170 0.000 0.000 0.256 85 I C 2.376 178.241 176.117 -0.418 0.000 1.167 85 I CA 1.838 62.787 61.300 -0.585 0.000 1.469 85 I CB -2.145 35.670 38.000 -0.308 0.000 1.098 85 I HN 0.307 nan 8.210 nan 0.000 0.436 86 R N 1.086 121.413 120.500 -0.289 0.000 2.075 86 R HA 0.357 4.697 4.340 0.000 0.000 0.226 86 R C 1.914 178.096 176.300 -0.198 0.000 1.114 86 R CA 1.031 57.024 56.100 -0.179 0.000 0.972 86 R CB -1.577 28.673 30.300 -0.084 0.000 0.869 86 R HN 1.062 nan 8.270 nan 0.000 0.437 90 A N 0.643 123.421 122.820 -0.070 0.000 2.398 90 A HA 0.818 5.138 4.320 0.000 0.000 0.301 90 A C 0.498 178.084 177.584 0.003 0.000 1.041 90 A CA -0.072 51.951 52.037 -0.023 0.000 0.711 90 A CB 0.639 19.634 19.000 -0.007 0.000 1.240 90 A HN 1.553 nan 8.150 nan 0.000 0.420 91 G N 1.436 110.235 108.800 -0.001 0.000 2.147 91 G HA2 0.423 4.383 3.960 0.000 0.000 0.269 91 G HA3 0.423 4.383 3.960 0.000 0.000 0.269 91 G C 0.298 175.205 174.900 0.012 0.000 0.912 91 G CA 0.951 46.051 45.100 0.000 0.000 1.057 91 G HN 1.911 nan 8.290 nan 0.000 0.364 92 V N 1.236 121.156 119.914 0.009 0.000 2.919 92 V HA 0.714 4.834 4.120 0.000 0.000 0.316 92 V C -2.518 173.497 176.094 -0.131 0.000 1.077 92 V CA -3.257 59.036 62.300 -0.012 0.000 0.977 92 V CB 2.436 34.320 31.823 0.101 0.000 1.039 92 V HN 0.318 nan 8.190 nan 0.000 0.441 93 P HA 0.305 nan 4.420 nan 0.000 0.262 93 P C -0.394 176.689 177.300 -0.361 0.000 1.455 93 P CA 0.520 63.475 63.100 -0.241 0.000 1.217 93 P CB -0.592 31.002 31.700 -0.177 0.000 1.625 94 I N -1.422 119.024 120.570 -0.208 0.000 2.608 94 I HA 0.408 4.578 4.170 0.000 0.000 0.295 94 I C -0.069 176.004 176.117 -0.073 0.000 1.049 94 I CA -1.538 59.672 61.300 -0.150 0.000 1.063 94 I CB 1.700 39.641 38.000 -0.098 0.000 1.248 94 I HN -0.067 nan 8.210 nan 0.000 0.424 95 L N 5.720 126.916 121.223 -0.045 0.000 4.035 95 L HA -0.239 4.101 4.340 0.000 0.000 0.490 95 L C 1.284 178.139 176.870 -0.025 0.000 1.163 95 L CA 0.986 55.812 54.840 -0.023 0.000 0.680 95 L CB -1.709 40.342 42.059 -0.013 0.000 1.409 95 L HN 1.259 nan 8.230 nan 0.000 0.786 96 G N 0.142 108.924 108.800 -0.029 0.000 2.379 96 G HA2 -0.283 3.677 3.960 0.000 0.000 0.297 96 G HA3 -0.283 3.677 3.960 0.000 0.000 0.297 96 G C 0.249 175.133 174.900 -0.026 0.000 1.004 96 G CA 0.899 45.984 45.100 -0.025 0.000 0.921 96 G HN 0.723 nan 8.290 nan 0.000 0.511 97 T N -1.931 112.601 114.554 -0.037 0.000 3.578 97 T HA 0.368 4.718 4.350 0.000 0.000 0.343 97 T C 0.637 175.310 174.700 -0.046 0.000 1.126 97 T CA 0.240 62.320 62.100 -0.033 0.000 1.092 97 T CB 1.033 69.887 68.868 -0.023 0.000 1.160 97 T HN 1.321 nan 8.240 nan 0.000 0.469 98 V N 2.191 122.081 119.914 -0.040 0.000 3.451 98 V HA 0.603 4.723 4.120 0.000 0.000 0.332 98 V C 0.999 177.074 176.094 -0.030 0.000 1.198 98 V CA 0.594 62.868 62.300 -0.043 0.000 1.317 98 V CB -2.099 29.706 31.823 -0.030 0.000 1.117 98 V HN 1.585 nan 8.190 nan 0.000 0.421 99 T N -0.461 114.075 114.554 -0.029 0.000 0.542 99 T HA -0.189 4.161 4.350 0.000 0.000 0.774 99 T C 0.276 174.968 174.700 -0.014 0.000 0.992 99 T CA 1.510 63.598 62.100 -0.019 0.000 4.076 99 T CB -0.920 nan 68.868 nan 0.000 2.303 99 T HN 0.679 nan 8.240 nan 0.000 0.398 100 K N 1.138 121.532 120.400 -0.011 0.000 3.098 100 K HA 0.590 4.910 4.320 0.000 0.000 0.297 100 K C 0.149 176.743 176.600 -0.009 0.000 1.088 100 K CA -0.121 56.160 56.287 -0.009 0.000 1.451 100 K CB 0.075 32.571 32.500 -0.006 0.000 1.804 100 K HN 0.560 nan 8.250 nan 0.000 0.594 101 K N 0.756 121.151 120.400 -0.008 0.000 2.535 101 K HA 0.326 4.646 4.320 0.000 0.000 0.250 101 K C -0.796 175.802 176.600 -0.004 0.000 0.948 101 K CA -0.499 55.782 56.287 -0.009 0.000 0.796 101 K CB 1.511 34.005 32.500 -0.010 0.000 1.216 101 K HN 0.846 nan 8.250 nan 0.000 0.432 102 C N -1.326 117.970 119.300 -0.006 0.000 3.318 102 C HA 0.961 5.421 4.460 0.000 0.000 0.329 102 C C -0.234 174.753 174.990 -0.006 0.000 1.449 102 C CA -1.066 57.954 59.018 0.004 0.000 1.397 102 C CB 0.929 28.677 27.740 0.013 0.000 1.810 102 C HN 0.756 nan 8.230 nan 0.000 0.449 103 K N -0.041 120.363 120.400 0.006 0.000 2.292 103 K HA 0.820 5.141 4.320 0.000 0.000 0.257 103 K C -1.081 175.522 176.600 0.006 0.000 0.940 103 K CA -0.404 55.882 56.287 -0.002 0.000 0.811 103 K CB 1.185 33.690 32.500 0.008 0.000 1.120 103 K HN 1.032 nan 8.250 nan 0.000 0.428 104 V N 1.938 121.837 119.914 -0.025 0.000 2.769 104 V HA 0.732 4.852 4.120 0.000 0.000 0.312 104 V C -0.230 175.862 176.094 -0.005 0.000 1.058 104 V CA -0.883 61.405 62.300 -0.019 0.000 0.952 104 V CB 1.832 33.559 31.823 -0.160 0.000 1.019 104 V HN 0.912 nan 8.190 nan 0.000 0.445 105 K N 2.584 123.018 120.400 0.056 0.000 2.550 105 K HA 0.376 4.697 4.320 0.000 0.000 0.252 105 K C -1.109 175.553 176.600 0.104 0.000 0.943 105 K CA -0.752 55.564 56.287 0.049 0.000 0.806 105 K CB 1.922 34.451 32.500 0.048 0.000 1.289 105 K HN 0.654 nan 8.250 nan 0.000 0.435 106 K N 3.072 123.513 120.400 0.068 0.000 2.322 106 K HA 0.079 4.399 4.320 0.000 0.000 0.283 106 K C 0.108 176.772 176.600 0.107 0.000 1.042 106 K CA -0.043 56.309 56.287 0.108 0.000 0.958 106 K CB 0.897 33.434 32.500 0.061 0.000 0.984 106 K HN 0.546 nan 8.250 nan 0.000 0.473 107 E N 1.819 122.102 120.200 0.137 0.000 2.256 107 E HA 0.162 4.512 4.350 0.000 0.000 0.198 107 E C -0.236 176.426 176.600 0.104 0.000 0.908 107 E CA 0.337 56.799 56.400 0.102 0.000 0.915 107 E CB 0.919 30.673 29.700 0.091 0.000 0.890 107 E HN 0.656 nan 8.360 nan 0.000 0.484 108 A N -0.017 122.886 122.820 0.139 0.000 2.599 108 A HA 0.482 4.803 4.320 0.000 0.000 0.290 108 A C -2.361 175.340 177.584 0.195 0.000 1.101 108 A CA -0.972 51.156 52.037 0.150 0.000 0.674 108 A CB 0.619 19.709 19.000 0.150 0.000 1.277 108 A HN -0.223 nan 8.150 nan 0.000 0.419 109 P HA -0.166 nan 4.420 nan 0.000 0.219 109 P C 0.487 177.855 177.300 0.114 0.000 1.158 109 P CA 2.047 65.259 63.100 0.186 0.000 0.895 109 P CB -0.040 31.869 31.700 0.349 0.000 0.792 110 F N -2.833 117.187 119.950 0.117 0.000 2.661 110 F HA 0.196 4.723 4.527 0.000 0.000 0.306 110 F C 0.474 176.387 175.800 0.189 0.000 1.094 110 F CA -0.231 57.858 58.000 0.147 0.000 1.254 110 F CB 0.083 39.143 39.000 0.099 0.000 1.040 110 F HN -0.333 nan 8.300 nan 0.000 0.562 111 V N 1.124 121.243 119.914 0.342 0.000 2.656 111 V HA 0.528 4.649 4.120 0.000 0.000 0.307 111 V C -0.640 175.630 176.094 0.292 0.000 1.051 111 V CA -1.120 61.333 62.300 0.256 0.000 0.893 111 V CB 2.008 33.919 31.823 0.147 0.000 0.999 111 V HN 0.089 nan 8.190 nan 0.000 0.426 112 F N 1.648 121.659 119.950 0.101 0.000 2.588 112 F HA 0.797 5.325 4.527 0.000 0.000 0.310 112 F C -0.644 175.181 175.800 0.042 0.000 1.082 112 F CA -1.164 56.867 58.000 0.051 0.000 0.929 112 F CB 1.688 40.697 39.000 0.015 0.000 1.254 112 F HN 0.475 nan 8.300 nan 0.000 0.455 113 R N 4.291 124.843 120.500 0.086 0.000 2.346 113 R HA 0.707 5.047 4.340 0.000 0.000 0.311 113 R C -1.692 174.669 176.300 0.101 0.000 0.983 113 R CA -0.668 55.437 56.100 0.009 0.000 0.880 113 R CB 1.346 31.666 30.300 0.033 0.000 1.100 113 R HN 1.033 nan 8.270 nan 0.000 0.453 114 I N 3.330 123.942 120.570 0.070 0.000 2.466 114 I HA 0.240 4.410 4.170 0.000 0.000 0.289 114 I C -1.135 175.067 176.117 0.141 0.000 1.026 114 I CA -0.372 61.013 61.300 0.141 0.000 1.078 114 I CB 2.249 40.367 38.000 0.197 0.000 1.249 114 I HN 0.680 nan 8.210 nan 0.000 0.429 115 T N 8.066 122.681 114.554 0.102 0.000 2.842 115 T HA 0.632 4.982 4.350 0.000 0.000 0.308 115 T C -0.783 173.968 174.700 0.085 0.000 1.041 115 T CA -0.496 61.658 62.100 0.090 0.000 0.964 115 T CB 0.304 69.202 68.868 0.050 0.000 0.972 115 T HN 0.445 nan 8.240 nan 0.000 0.460 116 L N 3.314 124.607 121.223 0.116 0.000 2.194 116 L HA 0.901 5.241 4.340 0.000 0.000 0.248 116 L C -0.813 176.111 176.870 0.090 0.000 1.071 116 L CA -1.417 53.476 54.840 0.089 0.000 0.901 116 L CB 0.512 42.620 42.059 0.082 0.000 1.497 116 L HN 0.217 nan 8.230 nan 0.000 0.442 117 V N 1.023 120.975 119.914 0.064 0.000 2.276 117 V HA 0.391 4.511 4.120 0.000 0.000 0.268 117 V C 0.149 176.275 176.094 0.054 0.000 1.032 117 V CA -0.345 61.989 62.300 0.057 0.000 0.810 117 V CB 0.373 32.208 31.823 0.020 0.000 1.060 117 V HN 0.791 nan 8.190 nan 0.000 0.446 118 Q N 1.592 121.440 119.800 0.080 0.000 2.479 118 Q HA 0.365 4.705 4.340 0.000 0.000 0.267 118 Q C 1.039 177.066 176.000 0.045 0.000 1.071 118 Q CA 0.888 56.729 55.803 0.063 0.000 0.935 118 Q CB 0.856 29.648 28.738 0.091 0.000 1.295 118 Q HN 0.845 nan 8.270 nan 0.000 0.476 119 G N 1.417 110.234 108.800 0.029 0.000 5.364 119 G HA2 0.371 4.331 3.960 0.000 0.000 0.220 119 G HA3 0.371 4.331 3.960 0.000 0.000 0.220 119 G C -0.679 174.230 174.900 0.015 0.000 0.838 119 G CA -0.215 44.899 45.100 0.022 0.000 0.727 119 G HN 0.348 nan 8.290 nan 0.000 0.303 120 L N 0.095 121.326 121.223 0.014 0.000 2.612 120 L HA 0.421 4.761 4.340 0.000 0.000 0.256 120 L C -1.295 175.577 176.870 0.004 0.000 0.949 120 L CA -1.246 53.598 54.840 0.007 0.000 0.867 120 L CB 2.135 44.193 42.059 -0.002 0.000 1.417 120 L HN -0.093 nan 8.230 nan 0.000 0.414 121 N N 2.288 120.991 118.700 0.005 0.000 2.524 121 N HA 0.347 5.087 4.740 0.000 0.000 0.283 121 N C 0.241 175.747 175.510 -0.007 0.000 1.142 121 N CA -0.471 52.581 53.050 0.003 0.000 0.984 121 N CB 1.281 39.774 38.487 0.010 0.000 1.155 121 N HN 0.560 nan 8.380 nan 0.000 0.467 122 R N -0.025 120.464 120.500 -0.018 0.000 4.023 122 R HA -0.279 4.061 4.340 0.000 0.000 0.368 122 R C 1.170 177.456 176.300 -0.023 0.000 1.187 122 R CA 0.891 56.980 56.100 -0.018 0.000 1.089 122 R CB -1.867 28.435 30.300 0.004 0.000 1.574 122 R HN 0.775 nan 8.270 nan 0.000 0.564 123 Q N 0.795 120.573 119.800 -0.037 0.000 2.156 123 Q HA -0.176 4.164 4.340 0.000 0.000 0.211 123 Q C 2.038 178.023 176.000 -0.025 0.000 0.995 123 Q CA 2.363 58.148 55.803 -0.031 0.000 0.877 123 Q CB -0.111 28.602 28.738 -0.041 0.000 0.920 123 Q HN 0.676 nan 8.270 nan 0.000 0.416 124 I N -0.716 119.810 120.570 -0.073 0.000 2.480 124 I HA -0.189 3.981 4.170 0.000 0.000 0.251 124 I C 2.347 178.502 176.117 0.062 0.000 1.124 124 I CA 0.650 61.932 61.300 -0.029 0.000 1.444 124 I CB -0.200 37.707 38.000 -0.155 0.000 1.098 124 I HN 0.123 nan 8.210 nan 0.000 0.428 125 R N 0.402 120.924 120.500 0.036 0.000 2.120 125 R HA -0.086 4.254 4.340 0.000 0.000 0.234 125 R C 1.133 177.504 176.300 0.118 0.000 1.123 125 R CA 0.778 56.930 56.100 0.086 0.000 0.975 125 R CB -0.172 30.160 30.300 0.053 0.000 0.866 125 R HN 0.163 nan 8.270 nan 0.000 0.446 129 E N 0.884 121.274 120.200 0.315 0.000 2.072 129 E HA -0.254 4.096 4.350 0.000 0.000 0.191 129 E C 1.522 178.260 176.600 0.230 0.000 0.985 129 E CA 1.656 58.196 56.400 0.232 0.000 0.801 129 E CB -0.198 29.597 29.700 0.158 0.000 0.750 129 E HN 0.769 nan 8.360 nan 0.000 0.452 130 H N -0.436 118.731 119.070 0.161 0.000 2.466 130 H HA -0.161 4.395 4.556 0.000 0.000 0.297 130 H C 0.825 176.106 175.328 -0.077 0.000 1.113 130 H CA 1.378 57.440 56.048 0.023 0.000 1.273 130 H CB -0.040 29.721 29.762 -0.002 0.000 1.371 130 H HN 0.094 nan 8.280 nan 0.000 0.528 131 F N -0.982 119.040 119.950 0.120 0.000 2.653 131 F HA 0.306 4.833 4.527 0.000 0.000 0.304 131 F C 1.494 177.439 175.800 0.242 0.000 1.092 131 F CA 0.417 58.502 58.000 0.141 0.000 1.279 131 F CB 0.804 40.007 39.000 0.338 0.000 1.044 131 F HN 0.292 nan 8.300 nan 0.000 0.564 132 G N 0.523 109.494 108.800 0.284 0.000 2.291 132 G HA2 -0.293 3.667 3.960 0.000 0.000 0.271 132 G HA3 -0.293 3.667 3.960 0.000 0.000 0.271 132 G C -0.885 174.032 174.900 0.029 0.000 1.099 132 G CA -0.453 44.718 45.100 0.118 0.000 0.919 132 G HN 0.276 nan 8.290 nan 0.000 0.496 133 Y N -0.959 119.319 120.300 -0.038 0.000 2.331 133 Y HA 0.575 5.126 4.550 0.000 0.000 0.326 133 Y C 0.270 176.184 175.900 0.025 0.000 1.020 133 Y CA -0.417 57.625 58.100 -0.096 0.000 1.136 133 Y CB 1.454 39.733 38.460 -0.302 0.000 1.157 133 Y HN 0.541 nan 8.280 nan 0.000 0.444 134 E N 2.459 122.730 120.200 0.119 0.000 2.229 134 E HA 0.585 4.935 4.350 0.000 0.000 0.283 134 E C -0.663 176.031 176.600 0.157 0.000 1.030 134 E CA -0.666 55.805 56.400 0.118 0.000 0.836 134 E CB 1.087 30.825 29.700 0.063 0.000 1.068 134 E HN 0.473 nan 8.360 nan 0.000 0.401 135 V N 2.330 122.342 119.914 0.164 0.000 2.555 135 V HA 0.490 4.610 4.120 0.000 0.000 0.286 135 V C 1.708 177.870 176.094 0.113 0.000 1.044 135 V CA 0.810 63.209 62.300 0.165 0.000 1.026 135 V CB 0.567 32.475 31.823 0.142 0.000 0.981 135 V HN 1.028 nan 8.190 nan 0.000 0.480 136 K N 4.076 124.545 120.400 0.114 0.000 2.335 136 K HA 0.300 4.620 4.320 0.000 0.000 0.195 136 K C 0.846 177.479 176.600 0.055 0.000 1.058 136 K CA 0.693 57.028 56.287 0.079 0.000 0.988 136 K CB 0.373 32.925 32.500 0.087 0.000 0.880 136 K HN 0.649 nan 8.250 nan 0.000 0.513 137 K N 0.256 120.688 120.400 0.055 0.000 2.588 137 K HA 0.461 4.781 4.320 0.000 0.000 0.250 137 K C -2.021 174.590 176.600 0.018 0.000 0.972 137 K CA -0.527 55.778 56.287 0.031 0.000 0.821 137 K CB 1.499 34.013 32.500 0.023 0.000 1.249 137 K HN 0.117 nan 8.250 nan 0.000 0.442 138 L N 4.270 125.506 121.223 0.022 0.000 2.325 138 L HA 0.478 4.818 4.340 0.000 0.000 0.281 138 L C -1.252 175.660 176.870 0.071 0.000 1.004 138 L CA -0.367 54.491 54.840 0.031 0.000 0.823 138 L CB 1.569 43.641 42.059 0.022 0.000 1.236 138 L HN 0.869 nan 8.230 nan 0.000 0.415 139 E N 5.580 125.835 120.200 0.092 0.000 2.244 139 E HA 0.267 4.618 4.350 0.000 0.000 0.260 139 E C -1.041 175.578 176.600 0.032 0.000 0.884 139 E CA -0.840 55.595 56.400 0.058 0.000 0.777 139 E CB 1.541 31.244 29.700 0.006 0.000 1.197 139 E HN 0.564 nan 8.360 nan 0.000 0.416 140 R N 3.205 123.663 120.500 -0.070 0.000 2.242 140 R HA 0.118 4.458 4.340 0.000 0.000 0.334 140 R C 0.754 176.889 176.300 -0.276 0.000 1.071 140 R CA 0.528 56.384 56.100 -0.407 0.000 0.922 140 R CB 0.477 30.470 30.300 -0.512 0.000 1.023 140 R HN 0.713 nan 8.270 nan 0.000 0.458 141 T N 1.204 115.603 114.554 -0.258 0.000 3.065 141 T HA 0.120 4.470 4.350 0.000 0.000 0.252 141 T C 0.683 175.291 174.700 -0.152 0.000 1.099 141 T CA -0.070 61.937 62.100 -0.154 0.000 1.063 141 T CB 0.095 68.903 68.868 -0.100 0.000 0.948 141 T HN 0.568 nan 8.240 nan 0.000 0.506 142 R N -0.333 120.036 120.500 -0.218 0.000 2.604 142 R HA 0.643 4.983 4.340 0.000 0.000 0.261 142 R C -1.998 174.189 176.300 -0.189 0.000 1.080 142 R CA -0.727 55.278 56.100 -0.159 0.000 0.917 142 R CB 1.290 31.538 30.300 -0.087 0.000 1.252 142 R HN 0.264 nan 8.270 nan 0.000 0.456 146 V N 2.107 122.096 119.914 0.125 0.000 2.483 146 V HA 0.789 4.909 4.120 0.000 0.000 0.295 146 V C 0.363 176.493 176.094 0.061 0.000 1.035 146 V CA -0.340 62.044 62.300 0.139 0.000 0.896 146 V CB 1.457 33.481 31.823 0.336 0.000 0.986 146 V HN 0.480 nan 8.190 nan 0.000 0.447 147 S N 3.748 119.470 115.700 0.036 0.000 2.667 147 S HA 0.587 5.058 4.470 0.000 0.000 0.292 147 S C 0.468 175.067 174.600 -0.003 0.000 1.126 147 S CA -0.827 57.369 58.200 -0.007 0.000 0.881 147 S CB 1.661 64.855 63.200 -0.010 0.000 1.132 147 S HN 0.463 nan 8.310 nan 0.000 0.492 148 L N 1.398 122.606 121.223 -0.025 0.000 2.265 148 L HA 0.028 4.368 4.340 0.000 0.000 0.215 148 L C 1.635 178.506 176.870 0.002 0.000 1.117 148 L CA 0.754 55.587 54.840 -0.012 0.000 0.782 148 L CB -0.539 41.504 42.059 -0.027 0.000 0.914 148 L HN 0.899 nan 8.230 nan 0.000 0.441 149 S N 0.352 116.052 115.700 -0.000 0.000 3.361 149 S HA 0.053 4.524 4.470 0.000 0.000 0.396 149 S C 1.265 175.870 174.600 0.008 0.000 1.165 149 S CA 0.871 59.073 58.200 0.003 0.000 1.192 149 S CB -0.306 62.896 63.200 0.003 0.000 0.843 149 S HN 0.700 nan 8.310 nan 0.000 0.528 150 G N 4.208 113.011 108.800 0.005 0.000 2.254 150 G HA2 -0.226 3.735 3.960 0.000 0.000 0.225 150 G HA3 -0.226 3.735 3.960 0.000 0.000 0.225 150 G C 0.122 175.026 174.900 0.007 0.000 1.003 150 G CA 0.018 45.121 45.100 0.004 0.000 0.622 150 G HN 0.793 nan 8.290 nan 0.000 0.507 151 I N 3.426 124.007 120.570 0.018 0.000 2.291 151 I HA 0.347 4.517 4.170 0.000 0.000 0.292 151 I C -1.914 174.220 176.117 0.028 0.000 1.064 151 I CA -2.055 59.262 61.300 0.029 0.000 1.269 151 I CB 1.266 39.302 38.000 0.059 0.000 1.418 151 I HN -0.086 nan 8.210 nan 0.000 0.485 152 P HA 0.080 nan 4.420 nan 0.000 0.271 152 P C -0.041 177.289 177.300 0.050 0.000 1.233 152 P CA -0.455 62.659 63.100 0.023 0.000 0.789 152 P CB 0.603 32.309 31.700 0.010 0.000 0.951 153 L N 1.011 122.264 121.223 0.050 0.000 2.514 153 L HA 0.061 4.402 4.340 0.000 0.000 0.280 153 L C 1.663 178.611 176.870 0.129 0.000 1.223 153 L CA 1.249 56.133 54.840 0.073 0.000 0.864 153 L CB -0.659 41.431 42.059 0.053 0.000 1.118 153 L HN 0.825 nan 8.230 nan 0.000 0.494 154 G N 2.401 111.324 108.800 0.204 0.000 2.189 154 G HA2 -0.294 3.667 3.960 0.000 0.000 0.267 154 G HA3 -0.294 3.667 3.960 0.000 0.000 0.267 154 G C 0.210 175.324 174.900 0.357 0.000 0.975 154 G CA 0.571 45.922 45.100 0.418 0.000 0.644 154 G HN 0.629 nan 8.290 nan 0.000 0.537 155 E N -0.690 119.638 120.200 0.214 0.000 2.264 155 E HA 0.782 5.132 4.350 0.000 0.000 0.260 155 E C 0.344 177.086 176.600 0.237 0.000 0.961 155 E CA -0.790 55.678 56.400 0.114 0.000 0.834 155 E CB 1.203 30.894 29.700 -0.015 0.000 1.230 155 E HN 0.511 nan 8.360 nan 0.000 0.412 156 W N 0.305 121.634 121.300 0.049 0.000 2.988 156 W HA 0.655 5.316 4.660 0.000 0.000 0.355 156 W C -1.334 175.210 176.519 0.043 0.000 1.233 156 W CA -0.892 56.488 57.345 0.058 0.000 1.176 156 W CB 0.752 30.260 29.460 0.080 0.000 1.477 156 W HN 0.698 nan 8.180 nan 0.000 0.582 157 R N 0.196 121.000 120.500 0.508 0.000 2.712 157 R HA 0.355 4.695 4.340 0.000 0.000 0.272 157 R C -1.260 175.281 176.300 0.402 0.000 1.032 157 R CA -0.798 55.491 56.100 0.315 0.000 0.874 157 R CB 1.461 31.819 30.300 0.097 0.000 1.256 157 R HN 0.154 nan 8.270 nan 0.000 0.468 158 D N 1.057 121.632 120.400 0.291 0.000 2.360 158 D HA 0.220 4.861 4.640 0.000 0.000 0.242 158 D C 0.106 176.463 176.300 0.095 0.000 1.184 158 D CA -0.087 54.024 54.000 0.186 0.000 0.930 158 D CB 0.752 41.633 40.800 0.134 0.000 1.161 158 D HN 0.291 nan 8.370 nan 0.000 0.447 159 L N 0.982 122.219 121.223 0.024 0.000 2.371 159 L HA 0.164 4.504 4.340 0.000 0.000 0.272 159 L C 1.310 178.154 176.870 -0.043 0.000 1.124 159 L CA -0.489 54.337 54.840 -0.023 0.000 0.816 159 L CB 0.817 42.804 42.059 -0.121 0.000 1.129 159 L HN 0.457 nan 8.230 nan 0.000 0.448 160 T N -2.514 112.016 114.554 -0.039 0.000 2.813 160 T HA 0.048 4.398 4.350 0.000 0.000 0.297 160 T C 0.802 175.451 174.700 -0.084 0.000 1.036 160 T CA -0.801 61.272 62.100 -0.044 0.000 1.044 160 T CB 0.954 69.803 68.868 -0.031 0.000 0.993 160 T HN 0.517 nan 8.240 nan 0.000 0.535 161 D N 0.844 121.198 120.400 -0.077 0.000 2.182 161 D HA -0.094 4.546 4.640 0.000 0.000 0.201 161 D C 1.469 177.703 176.300 -0.109 0.000 0.986 161 D CA 1.177 55.116 54.000 -0.103 0.000 0.847 161 D CB -0.309 40.450 40.800 -0.069 0.000 0.942 161 D HN 0.672 nan 8.370 nan 0.000 0.467 162 D N 0.801 121.155 120.400 -0.077 0.000 2.097 162 D HA -0.118 4.522 4.640 0.000 0.000 0.195 162 D C 1.992 178.240 176.300 -0.088 0.000 0.989 162 D CA 0.950 54.911 54.000 -0.066 0.000 0.827 162 D CB 0.030 40.805 40.800 -0.041 0.000 0.966 162 D HN 0.296 nan 8.370 nan 0.000 0.456 163 E N -0.078 120.065 120.200 -0.095 0.000 2.051 163 E HA -0.142 4.208 4.350 0.000 0.000 0.192 163 E C 2.327 178.803 176.600 -0.207 0.000 0.991 163 E CA 0.472 56.806 56.400 -0.110 0.000 0.799 163 E CB -0.099 29.552 29.700 -0.081 0.000 0.748 163 E HN 0.281 nan 8.360 nan 0.000 0.449 164 L N 0.829 121.868 121.223 -0.307 0.000 2.013 164 L HA -0.245 4.095 4.340 0.000 0.000 0.212 164 L C 2.514 179.050 176.870 -0.556 0.000 1.073 164 L CA 1.173 55.650 54.840 -0.604 0.000 0.753 164 L CB -0.465 41.218 42.059 -0.626 0.000 0.890 164 L HN 0.206 nan 8.230 nan 0.000 0.432 165 I N -0.204 120.194 120.570 -0.287 0.000 2.163 165 I HA -0.332 3.838 4.170 0.000 0.000 0.243 165 I C 2.084 178.162 176.117 -0.065 0.000 1.085 165 I CA 1.523 62.744 61.300 -0.132 0.000 1.347 165 I CB -0.474 37.481 38.000 -0.074 0.000 1.044 165 I HN 0.274 nan 8.210 nan 0.000 0.408 166 D N 0.669 121.023 120.400 -0.075 0.000 2.117 166 D HA -0.165 4.475 4.640 0.000 0.000 0.197 166 D C 1.931 178.218 176.300 -0.023 0.000 0.987 166 D CA 1.018 54.997 54.000 -0.035 0.000 0.829 166 D CB -0.279 40.500 40.800 -0.034 0.000 0.961 166 D HN 0.150 nan 8.370 nan 0.000 0.460 167 L N -0.205 120.983 121.223 -0.057 0.000 1.994 167 L HA -0.068 4.272 4.340 0.000 0.000 0.208 167 L C 2.036 178.998 176.870 0.154 0.000 1.071 167 L CA 1.595 56.429 54.840 -0.010 0.000 0.745 167 L CB -0.759 41.240 42.059 -0.100 0.000 0.892 167 L HN 0.076 nan 8.230 nan 0.000 0.431 168 F N -0.269 119.633 119.950 -0.081 0.000 2.307 168 F HA -0.222 4.305 4.527 0.000 0.000 0.301 168 F C 2.163 177.933 175.800 -0.049 0.000 1.076 168 F CA 0.537 58.499 58.000 -0.063 0.000 1.383 168 F CB -0.211 38.760 39.000 -0.049 0.000 1.055 168 F HN 0.155 nan 8.300 nan 0.000 0.526 169 K N 0.367 120.852 120.400 0.142 0.000 2.439 169 K HA -0.041 4.280 4.320 0.000 0.000 0.197 169 K C 1.524 178.142 176.600 0.031 0.000 1.041 169 K CA 0.530 56.858 56.287 0.069 0.000 0.970 169 K CB 0.065 32.593 32.500 0.046 0.000 0.773 169 K HN 0.377 nan 8.250 nan 0.000 0.479 170 L N 0.612 121.830 121.223 -0.009 0.000 2.554 170 L HA 0.180 4.521 4.340 0.000 0.000 0.225 170 L C 0.617 177.456 176.870 -0.051 0.000 1.104 170 L CA -0.134 54.643 54.840 -0.105 0.000 0.866 170 L CB 0.217 42.045 42.059 -0.385 0.000 1.047 170 L HN 0.054 nan 8.230 nan 0.000 0.468 171 I N 0.886 121.446 120.570 -0.017 0.000 2.452 171 I HA -0.019 4.151 4.170 0.000 0.000 0.287 171 I C 0.459 176.573 176.117 -0.005 0.000 1.079 171 I CA 0.111 61.398 61.300 -0.022 0.000 1.387 171 I CB 0.785 38.732 38.000 -0.089 0.000 1.404 171 I HN -0.015 nan 8.210 nan 0.000 0.522 172 E N 5.065 125.277 120.200 0.019 0.000 2.127 172 E HA 0.154 4.504 4.350 0.000 0.000 0.262 172 E C 0.923 177.523 176.600 -0.000 0.000 1.144 172 E CA 0.133 56.546 56.400 0.021 0.000 1.144 172 E CB -0.117 29.612 29.700 0.049 0.000 1.297 172 E HN 0.658 nan 8.360 nan 0.000 0.469 173 N N 1.368 120.056 118.700 -0.021 0.000 2.354 173 N HA 0.034 4.774 4.740 0.000 0.000 0.179 173 N C 0.844 176.344 175.510 -0.016 0.000 1.021 173 N CA 1.085 54.118 53.050 -0.029 0.000 0.887 173 N CB 0.018 38.474 38.487 -0.052 0.000 0.974 173 N HN 0.394 nan 8.380 nan 0.000 0.437 174 S N -1.175 114.520 115.700 -0.008 0.000 2.776 174 S HA 0.729 5.199 4.470 0.000 0.000 0.284 174 S C 0.063 174.668 174.600 0.008 0.000 1.160 174 S CA 0.160 58.359 58.200 -0.001 0.000 1.051 174 S CB 0.431 63.629 63.200 -0.003 0.000 1.037 174 S HN 0.972 nan 8.310 nan 0.000 0.485 175 S N 0.000 115.706 115.700 0.011 0.000 2.498 175 S HA 0.000 4.470 4.470 0.000 0.000 0.327 175 S CA 0.000 58.210 58.200 0.017 0.000 1.107 175 S CB 0.000 63.212 63.200 0.020 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517