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 1c0e_1_A DATA FIRST_RESID 4 DATA SEQUENCE VTKSVLFVCL GNICRAPIAE AVFRKLVTDQ NISDNWVIDS GAVSDWNVGR DATA SEQUENCE SPDPRAVSCL RNHGINTAHK ARQVTKEDFV TFDYILCMDE SNLRDLNRKS DATA SEQUENCE NQVKNCRAKI ELLGSYDPQK QLIIEDPYYG NDADFETVYQ QCVRCCRAFL DATA SEQUENCE EKVR 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.983 176.094 -0.185 0.000 1.182 4 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 4 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 5 T N 3.073 117.525 114.554 -0.170 0.000 2.851 5 T HA 0.394 4.743 4.350 -0.001 0.000 0.298 5 T C -0.207 174.331 174.700 -0.270 0.000 0.977 5 T CA -0.097 61.870 62.100 -0.221 0.000 1.126 5 T CB 0.341 69.132 68.868 -0.128 0.000 0.916 5 T HN 0.528 nan 8.240 nan 0.000 0.529 6 K N 1.669 121.793 120.400 -0.461 0.000 2.221 6 K HA 0.669 4.988 4.320 -0.001 0.000 0.243 6 K C -0.398 176.159 176.600 -0.072 0.000 0.968 6 K CA -0.887 55.172 56.287 -0.380 0.000 0.846 6 K CB 1.703 33.719 32.500 -0.806 0.000 1.141 6 K HN 0.685 nan 8.250 nan 0.000 0.434 7 S N -0.308 115.493 115.700 0.167 0.000 2.536 7 S HA 0.646 5.115 4.470 -0.001 0.000 0.287 7 S C -0.701 174.224 174.600 0.542 0.000 1.101 7 S CA -0.826 57.580 58.200 0.343 0.000 0.950 7 S CB 1.529 64.769 63.200 0.067 0.000 1.056 7 S HN 0.222 nan 8.310 nan 0.000 0.481 8 V N 2.511 122.706 119.914 0.468 0.000 2.735 8 V HA 0.674 4.794 4.120 -0.001 0.000 0.310 8 V C -1.131 174.820 176.094 -0.238 0.000 1.061 8 V CA -0.758 61.567 62.300 0.042 0.000 0.913 8 V CB 1.603 33.167 31.823 -0.432 0.000 1.005 8 V HN 0.893 nan 8.190 nan 0.000 0.428 9 L N 4.506 125.374 121.223 -0.591 0.000 2.372 9 L HA 0.662 5.002 4.340 -0.001 0.000 0.273 9 L C -1.129 175.333 176.870 -0.680 0.000 0.989 9 L CA -0.032 54.351 54.840 -0.761 0.000 0.841 9 L CB 0.978 42.337 42.059 -1.166 0.000 1.225 9 L HN 0.470 nan 8.230 nan 0.000 0.414 10 F N 4.804 124.581 119.950 -0.289 0.000 2.420 10 F HA 0.571 5.098 4.527 -0.001 0.000 0.352 10 F C 0.282 175.956 175.800 -0.211 0.000 1.108 10 F CA -0.344 57.507 58.000 -0.247 0.000 1.162 10 F CB 1.342 40.211 39.000 -0.218 0.000 1.118 10 F HN 0.142 nan 8.300 nan 0.000 0.510 11 V N 3.250 123.134 119.914 -0.049 0.000 2.604 11 V HA 0.629 4.748 4.120 -0.001 0.000 0.305 11 V C -0.225 175.835 176.094 -0.057 0.000 1.043 11 V CA -0.787 61.464 62.300 -0.081 0.000 0.888 11 V CB 1.681 33.425 31.823 -0.132 0.000 0.995 11 V HN 1.080 nan 8.190 nan 0.000 0.429 12 C N 3.263 122.520 119.300 -0.072 0.000 3.311 12 C HA 0.689 5.149 4.460 -0.001 0.000 0.366 12 C C 0.961 175.886 174.990 -0.109 0.000 1.694 12 C CA -0.547 58.425 59.018 -0.076 0.000 1.244 12 C CB 0.939 28.636 27.740 -0.072 0.000 2.038 12 C HN 0.701 nan 8.230 nan 0.000 0.436 13 L N 1.864 123.020 121.223 -0.112 0.000 2.007 13 L HA 0.304 4.644 4.340 -0.001 0.000 0.205 13 L C 2.218 178.920 176.870 -0.281 0.000 1.073 13 L CA 2.929 57.663 54.840 -0.178 0.000 0.744 13 L CB -1.059 40.938 42.059 -0.103 0.000 0.898 13 L HN 1.033 nan 8.230 nan 0.000 0.435 14 G N -2.303 106.381 108.800 -0.195 0.000 2.986 14 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.213 14 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.213 14 G C 0.727 175.560 174.900 -0.111 0.000 1.156 14 G CA 0.357 45.343 45.100 -0.190 0.000 0.763 14 G HN 0.621 nan 8.290 nan 0.000 0.547 15 N N -0.154 118.497 118.700 -0.082 0.000 2.725 15 N HA -0.205 4.535 4.740 -0.001 0.000 0.249 15 N C 1.220 176.751 175.510 0.035 0.000 1.103 15 N CA 0.720 53.763 53.050 -0.012 0.000 0.707 15 N CB -0.632 37.877 38.487 0.037 0.000 1.043 15 N HN 0.600 nan 8.380 nan 0.000 0.553 16 I N -5.548 115.023 120.570 0.001 0.000 4.323 16 I HA 0.241 4.410 4.170 -0.001 0.000 0.328 16 I C 1.335 177.488 176.117 0.059 0.000 1.310 16 I CA -0.429 60.897 61.300 0.043 0.000 1.186 16 I CB 0.244 38.273 38.000 0.048 0.000 1.130 16 I HN 0.102 nan 8.210 nan 0.000 0.411 17 C N 1.058 120.376 119.300 0.030 0.000 3.153 17 C HA 0.306 4.765 4.460 -0.001 0.000 0.194 17 C C 2.672 177.641 174.990 -0.036 0.000 2.416 17 C CA 0.108 59.168 59.018 0.070 0.000 1.229 17 C CB -0.342 27.419 27.740 0.036 0.000 1.261 17 C HN 0.316 nan 8.230 nan 0.000 0.750 18 R N 1.720 122.161 120.500 -0.098 0.000 2.082 18 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 18 R C 2.299 178.510 176.300 -0.147 0.000 1.136 18 R CA 1.845 57.871 56.100 -0.123 0.000 0.935 18 R CB -0.752 29.478 30.300 -0.116 0.000 0.842 18 R HN 0.574 nan 8.270 nan 0.000 0.430 19 A N 1.381 124.118 122.820 -0.137 0.000 1.908 19 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 19 A C -0.415 176.998 177.584 -0.285 0.000 1.181 19 A CA 1.294 53.236 52.037 -0.158 0.000 0.627 19 A CB -1.376 17.580 19.000 -0.074 0.000 0.818 19 A HN 0.208 nan 8.150 nan 0.000 0.445 20 P HA -0.097 nan 4.420 nan 0.000 0.218 20 P C 1.315 178.459 177.300 -0.260 0.000 1.149 20 P CA 0.853 63.642 63.100 -0.518 0.000 0.817 20 P CB -0.061 31.360 31.700 -0.464 0.000 0.785 21 I N -0.892 119.573 120.570 -0.175 0.000 2.233 21 I HA -0.178 3.991 4.170 -0.001 0.000 0.243 21 I C 2.313 178.303 176.117 -0.212 0.000 1.093 21 I CA 1.233 62.474 61.300 -0.098 0.000 1.380 21 I CB -0.749 37.246 38.000 -0.008 0.000 1.067 21 I HN -0.099 nan 8.210 nan 0.000 0.413 22 A N 0.675 123.278 122.820 -0.362 0.000 1.902 22 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 22 A C 2.281 179.327 177.584 -0.897 0.000 1.181 22 A CA 2.067 53.712 52.037 -0.652 0.000 0.623 22 A CB -0.710 17.799 19.000 -0.819 0.000 0.818 22 A HN 0.545 nan 8.150 nan 0.000 0.443 23 E N 0.058 119.802 120.200 -0.759 0.000 2.077 23 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 23 E C 2.019 178.539 176.600 -0.133 0.000 0.989 23 E CA 1.321 57.477 56.400 -0.408 0.000 0.800 23 E CB -0.333 29.320 29.700 -0.078 0.000 0.746 23 E HN 0.493 nan 8.360 nan 0.000 0.452 24 A N 0.659 123.406 122.820 -0.122 0.000 1.898 24 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 24 A C 2.449 180.009 177.584 -0.039 0.000 1.181 24 A CA 1.364 53.380 52.037 -0.035 0.000 0.620 24 A CB -0.680 18.314 19.000 -0.010 0.000 0.819 24 A HN 0.234 nan 8.150 nan 0.000 0.442 25 V N -1.282 118.579 119.914 -0.089 0.000 2.261 25 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 25 V C 2.277 178.314 176.094 -0.095 0.000 1.047 25 V CA 2.246 64.484 62.300 -0.102 0.000 1.015 25 V CB -0.873 30.819 31.823 -0.218 0.000 0.642 25 V HN 0.627 nan 8.190 nan 0.000 0.446 26 F N 0.923 120.722 119.950 -0.252 0.000 2.171 26 F HA -0.174 4.352 4.527 -0.001 0.000 0.300 26 F C 2.603 178.334 175.800 -0.115 0.000 1.090 26 F CA 2.086 59.980 58.000 -0.176 0.000 1.293 26 F CB -0.327 38.610 39.000 -0.106 0.000 1.013 26 F HN -0.060 nan 8.300 nan 0.000 0.486 27 R N 0.596 121.063 120.500 -0.054 0.000 2.081 27 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 27 R C 2.465 178.683 176.300 -0.138 0.000 1.131 27 R CA 1.774 57.830 56.100 -0.074 0.000 0.960 27 R CB -0.384 29.939 30.300 0.038 0.000 0.856 27 R HN 0.267 nan 8.270 nan 0.000 0.436 28 K N 0.373 120.709 120.400 -0.106 0.000 2.148 28 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 28 K C 2.042 178.557 176.600 -0.141 0.000 1.050 28 K CA 0.820 57.054 56.287 -0.087 0.000 0.942 28 K CB 0.079 32.557 32.500 -0.037 0.000 0.724 28 K HN 0.180 nan 8.250 nan 0.000 0.446 29 L N 0.873 121.959 121.223 -0.228 0.000 1.994 29 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 29 L C 2.391 179.079 176.870 -0.303 0.000 1.071 29 L CA 1.293 55.974 54.840 -0.264 0.000 0.745 29 L CB -0.768 41.090 42.059 -0.335 0.000 0.892 29 L HN 0.068 nan 8.230 nan 0.000 0.431 30 V N -0.645 118.988 119.914 -0.467 0.000 2.913 30 V HA -0.176 3.943 4.120 -0.001 0.000 0.260 30 V C 2.454 178.451 176.094 -0.160 0.000 1.098 30 V CA 1.521 63.596 62.300 -0.375 0.000 1.121 30 V CB -0.512 30.970 31.823 -0.568 0.000 0.714 30 V HN 0.477 nan 8.190 nan 0.000 0.487 31 T N -0.644 113.829 114.554 -0.134 0.000 2.894 31 T HA -0.093 4.256 4.350 -0.001 0.000 0.258 31 T C 1.609 176.281 174.700 -0.047 0.000 1.043 31 T CA 1.178 63.243 62.100 -0.059 0.000 1.141 31 T CB -0.194 68.648 68.868 -0.042 0.000 0.873 31 T HN 0.423 nan 8.240 nan 0.000 0.449 32 D N 1.732 122.094 120.400 -0.063 0.000 2.097 32 D HA -0.050 4.590 4.640 -0.001 0.000 0.197 32 D C 2.134 178.410 176.300 -0.040 0.000 0.984 32 D CA 1.016 54.989 54.000 -0.044 0.000 0.826 32 D CB -0.289 40.482 40.800 -0.048 0.000 0.973 32 D HN 0.377 nan 8.370 nan 0.000 0.460 33 Q N -0.058 119.707 119.800 -0.058 0.000 2.541 33 Q HA -0.064 4.276 4.340 -0.001 0.000 0.215 33 Q C 0.207 176.198 176.000 -0.016 0.000 0.977 33 Q CA 0.186 55.964 55.803 -0.041 0.000 0.934 33 Q CB -0.060 28.641 28.738 -0.060 0.000 0.988 33 Q HN 0.193 nan 8.270 nan 0.000 0.521 34 N N -0.160 118.531 118.700 -0.014 0.000 2.815 34 N HA -0.207 4.533 4.740 -0.001 0.000 0.247 34 N C 0.252 175.781 175.510 0.032 0.000 1.030 34 N CA 1.067 54.121 53.050 0.007 0.000 0.881 34 N CB -1.181 37.311 38.487 0.008 0.000 1.134 34 N HN 0.535 nan 8.380 nan 0.000 0.582 35 I N -3.889 116.711 120.570 0.049 0.000 3.812 35 I HA 0.242 4.411 4.170 -0.001 0.000 0.319 35 I C 1.806 178.038 176.117 0.192 0.000 1.353 35 I CA 0.304 61.676 61.300 0.122 0.000 1.170 35 I CB 0.120 38.232 38.000 0.186 0.000 1.057 35 I HN 0.139 nan 8.210 nan 0.000 0.411 36 S N 1.890 117.656 115.700 0.111 0.000 2.392 36 S HA -0.254 4.216 4.470 -0.001 0.000 0.232 36 S C 1.483 176.184 174.600 0.169 0.000 1.041 36 S CA 2.170 60.440 58.200 0.117 0.000 1.026 36 S CB -0.338 62.900 63.200 0.062 0.000 0.845 36 S HN 0.619 nan 8.310 nan 0.000 0.465 37 D N 0.371 120.847 120.400 0.127 0.000 2.339 37 D HA 0.139 4.779 4.640 -0.001 0.000 0.217 37 D C 0.769 177.111 176.300 0.069 0.000 1.050 37 D CA 0.060 54.117 54.000 0.094 0.000 0.856 37 D CB -0.134 40.698 40.800 0.054 0.000 0.922 37 D HN 0.463 nan 8.370 nan 0.000 0.518 38 N N -0.337 118.415 118.700 0.087 0.000 2.280 38 N HA 0.002 4.742 4.740 -0.001 0.000 0.192 38 N C -0.438 174.893 175.510 -0.298 0.000 1.109 38 N CA 0.152 53.138 53.050 -0.107 0.000 0.855 38 N CB 0.683 39.083 38.487 -0.145 0.000 0.974 38 N HN 0.152 nan 8.380 nan 0.000 0.482 39 W N 0.462 121.820 121.300 0.096 0.000 2.739 39 W HA 0.453 5.113 4.660 -0.001 0.000 0.331 39 W C -0.633 175.983 176.519 0.163 0.000 1.049 39 W CA -0.588 56.856 57.345 0.165 0.000 1.234 39 W CB 1.286 30.896 29.460 0.250 0.000 1.404 39 W HN -0.417 nan 8.180 nan 0.000 0.477 40 V N 5.573 125.714 119.914 0.378 0.000 2.350 40 V HA 0.422 4.542 4.120 -0.001 0.000 0.276 40 V C -0.087 176.260 176.094 0.421 0.000 1.028 40 V CA -0.691 61.789 62.300 0.301 0.000 0.860 40 V CB 0.541 32.452 31.823 0.146 0.000 0.990 40 V HN 0.375 nan 8.190 nan 0.000 0.453 41 I N 4.720 125.529 120.570 0.398 0.000 2.441 41 I HA 0.656 4.826 4.170 -0.001 0.000 0.295 41 I C -0.404 175.912 176.117 0.330 0.000 0.994 41 I CA -0.066 61.480 61.300 0.410 0.000 1.144 41 I CB 1.955 40.237 38.000 0.471 0.000 1.314 41 I HN 0.550 nan 8.210 nan 0.000 0.445 42 D N 2.441 123.009 120.400 0.280 0.000 2.665 42 D HA 0.573 5.212 4.640 -0.001 0.000 0.287 42 D C -1.522 174.858 176.300 0.133 0.000 1.266 42 D CA -0.224 53.894 54.000 0.196 0.000 0.830 42 D CB 2.351 43.271 40.800 0.200 0.000 1.356 42 D HN 0.382 nan 8.370 nan 0.000 0.437 43 S N -1.106 114.662 115.700 0.113 0.000 2.569 43 S HA 0.932 5.401 4.470 -0.001 0.000 0.280 43 S C -0.663 173.946 174.600 0.014 0.000 1.111 43 S CA -0.452 57.817 58.200 0.115 0.000 0.887 43 S CB 1.924 65.309 63.200 0.310 0.000 1.095 43 S HN 0.625 nan 8.310 nan 0.000 0.476 44 G N 0.199 108.975 108.800 -0.040 0.000 2.704 44 G HA2 0.709 4.669 3.960 -0.001 0.000 0.293 44 G HA3 0.709 4.669 3.960 -0.001 0.000 0.293 44 G C -1.573 173.273 174.900 -0.090 0.000 1.421 44 G CA -0.407 44.642 45.100 -0.086 0.000 0.870 44 G HN 0.891 nan 8.290 nan 0.000 0.492 45 A N 0.208 122.964 122.820 -0.108 0.000 2.337 45 A HA 0.715 5.034 4.320 -0.001 0.000 0.331 45 A C 1.024 178.500 177.584 -0.180 0.000 1.137 45 A CA -0.475 51.472 52.037 -0.150 0.000 0.807 45 A CB 1.708 20.599 19.000 -0.180 0.000 1.250 45 A HN 1.061 nan 8.150 nan 0.000 0.468 46 V N 1.319 121.111 119.914 -0.203 0.000 2.453 46 V HA -0.075 4.045 4.120 -0.001 0.000 0.247 46 V C 1.650 177.585 176.094 -0.266 0.000 1.048 46 V CA 2.144 64.335 62.300 -0.182 0.000 1.049 46 V CB -0.667 31.067 31.823 -0.149 0.000 0.672 46 V HN 0.981 nan 8.190 nan 0.000 0.457 47 S N 1.055 116.470 115.700 -0.475 0.000 2.707 47 S HA 0.249 4.718 4.470 -0.001 0.000 0.276 47 S C 0.402 174.661 174.600 -0.569 0.000 1.179 47 S CA 0.106 57.860 58.200 -0.743 0.000 0.992 47 S CB 1.429 63.551 63.200 -1.798 0.000 1.030 47 S HN 0.519 nan 8.310 nan 0.000 0.554 48 D N -1.670 118.411 120.400 -0.532 0.000 2.469 48 D HA 0.105 4.745 4.640 -0.001 0.000 0.213 48 D C 1.070 177.340 176.300 -0.050 0.000 1.135 48 D CA -0.308 53.568 54.000 -0.207 0.000 0.834 48 D CB -0.326 40.438 40.800 -0.059 0.000 1.009 48 D HN 0.568 nan 8.370 nan 0.000 0.507 49 W N 1.607 122.894 121.300 -0.022 0.000 2.325 49 W HA -0.059 4.600 4.660 -0.001 0.000 0.299 49 W C 0.580 177.081 176.519 -0.029 0.000 1.215 49 W CA 0.766 58.095 57.345 -0.027 0.000 1.244 49 W CB -1.546 27.889 29.460 -0.042 0.000 1.140 49 W HN 0.146 nan 8.180 nan 0.000 0.523 50 N N -0.275 118.504 118.700 0.132 0.000 2.251 50 N HA 0.130 4.870 4.740 -0.001 0.000 0.217 50 N C -0.193 175.333 175.510 0.025 0.000 1.124 50 N CA -0.260 52.833 53.050 0.071 0.000 0.843 50 N CB 0.483 38.997 38.487 0.045 0.000 1.024 50 N HN -0.289 nan 8.380 nan 0.000 0.501 51 V N 0.888 120.809 119.914 0.010 0.000 2.557 51 V HA 0.060 4.180 4.120 -0.001 0.000 0.301 51 V C 1.538 177.633 176.094 0.001 0.000 1.026 51 V CA 1.244 63.538 62.300 -0.009 0.000 1.137 51 V CB 0.191 32.008 31.823 -0.011 0.000 0.917 51 V HN 0.650 nan 8.190 nan 0.000 0.484 52 G N 4.291 113.081 108.800 -0.017 0.000 2.268 52 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.240 52 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.240 52 G C 0.519 175.416 174.900 -0.005 0.000 1.010 52 G CA 0.156 45.247 45.100 -0.015 0.000 0.618 52 G HN 0.602 nan 8.290 nan 0.000 0.516 53 R N 1.001 121.509 120.500 0.014 0.000 2.694 53 R HA 0.465 4.804 4.340 -0.001 0.000 0.268 53 R C 0.460 176.789 176.300 0.048 0.000 1.061 53 R CA 0.448 56.569 56.100 0.035 0.000 1.133 53 R CB 0.482 30.812 30.300 0.050 0.000 1.020 53 R HN 0.287 nan 8.270 nan 0.000 0.475 54 S N 1.751 117.488 115.700 0.061 0.000 2.669 54 S HA 0.331 4.801 4.470 -0.001 0.000 0.270 54 S C -2.152 172.519 174.600 0.119 0.000 1.225 54 S CA -1.225 57.028 58.200 0.088 0.000 0.991 54 S CB 1.198 64.436 63.200 0.063 0.000 0.987 54 S HN 0.396 nan 8.310 nan 0.000 0.552 55 P HA 0.061 nan 4.420 nan 0.000 0.270 55 P C -0.558 176.797 177.300 0.091 0.000 1.223 55 P CA -0.403 62.764 63.100 0.113 0.000 0.785 55 P CB 0.312 32.058 31.700 0.077 0.000 0.923 56 D N 2.573 123.042 120.400 0.115 0.000 2.488 56 D HA -0.036 4.603 4.640 -0.001 0.000 0.238 56 D C -1.133 175.181 176.300 0.024 0.000 1.138 56 D CA -1.275 52.794 54.000 0.115 0.000 0.873 56 D CB 0.636 41.576 40.800 0.232 0.000 1.183 56 D HN 0.193 nan 8.370 nan 0.000 0.458 57 P HA -0.156 nan 4.420 nan 0.000 0.218 57 P C 1.039 178.242 177.300 -0.161 0.000 1.148 57 P CA 1.086 64.147 63.100 -0.065 0.000 0.822 57 P CB 0.230 31.898 31.700 -0.053 0.000 0.784 58 R N -0.218 120.094 120.500 -0.314 0.000 2.148 58 R HA 0.047 4.387 4.340 -0.001 0.000 0.227 58 R C 2.449 178.393 176.300 -0.593 0.000 1.103 58 R CA 1.217 56.928 56.100 -0.649 0.000 0.983 58 R CB -0.678 28.857 30.300 -1.276 0.000 0.874 58 R HN 0.176 nan 8.270 nan 0.000 0.451 59 A N 0.408 123.085 122.820 -0.238 0.000 1.970 59 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 59 A C 2.211 179.814 177.584 0.031 0.000 1.170 59 A CA 0.694 52.796 52.037 0.107 0.000 0.645 59 A CB -0.069 19.076 19.000 0.243 0.000 0.816 59 A HN 0.079 nan 8.150 nan 0.000 0.447 60 V N -0.434 119.468 119.914 -0.020 0.000 2.379 60 V HA -0.169 3.951 4.120 -0.001 0.000 0.245 60 V C 2.751 178.821 176.094 -0.040 0.000 1.044 60 V CA 2.173 64.464 62.300 -0.014 0.000 1.036 60 V CB -0.707 31.108 31.823 -0.012 0.000 0.664 60 V HN 0.523 nan 8.190 nan 0.000 0.453 61 S N -0.915 114.737 115.700 -0.080 0.000 2.353 61 S HA -0.281 4.189 4.470 -0.001 0.000 0.222 61 S C 2.103 176.650 174.600 -0.090 0.000 1.035 61 S CA 1.815 59.959 58.200 -0.093 0.000 1.025 61 S CB -0.670 62.455 63.200 -0.125 0.000 0.902 61 S HN 0.723 nan 8.310 nan 0.000 0.440 62 C N 1.458 120.715 119.300 -0.072 0.000 2.398 62 C HA -0.085 4.375 4.460 -0.001 0.000 0.276 62 C C 2.415 177.384 174.990 -0.035 0.000 1.222 62 C CA 0.817 59.818 59.018 -0.030 0.000 1.746 62 C CB -1.420 26.376 27.740 0.093 0.000 2.039 62 C HN 0.442 nan 8.230 nan 0.000 0.470 63 L N 1.184 122.405 121.223 -0.003 0.000 2.046 63 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 63 L C 2.774 179.628 176.870 -0.028 0.000 1.077 63 L CA 1.994 56.836 54.840 0.004 0.000 0.747 63 L CB -1.242 40.838 42.059 0.036 0.000 0.896 63 L HN 0.425 nan 8.230 nan 0.000 0.432 64 R N -0.364 120.106 120.500 -0.050 0.000 2.096 64 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 64 R C 1.935 178.162 176.300 -0.121 0.000 1.127 64 R CA 1.711 57.773 56.100 -0.064 0.000 0.968 64 R CB -0.244 30.020 30.300 -0.060 0.000 0.861 64 R HN 0.544 nan 8.270 nan 0.000 0.440 65 N N -0.739 117.841 118.700 -0.199 0.000 2.364 65 N HA -0.142 4.598 4.740 -0.001 0.000 0.183 65 N C 0.457 175.670 175.510 -0.496 0.000 1.022 65 N CA 0.570 53.416 53.050 -0.339 0.000 0.883 65 N CB 0.016 38.246 38.487 -0.428 0.000 0.965 65 N HN 0.340 nan 8.380 nan 0.000 0.438 66 H N -0.571 118.368 119.070 -0.218 0.000 2.524 66 H HA 0.185 4.741 4.556 -0.001 0.000 0.299 66 H C 1.132 176.407 175.328 -0.088 0.000 1.074 66 H CA 0.264 56.191 56.048 -0.202 0.000 1.115 66 H CB 0.348 29.850 29.762 -0.433 0.000 1.522 66 H HN 0.245 nan 8.280 nan 0.000 0.543 67 G N 1.668 110.456 108.800 -0.019 0.000 2.203 67 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.263 67 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.263 67 G C 0.199 175.111 174.900 0.021 0.000 1.012 67 G CA 0.296 45.396 45.100 -0.000 0.000 0.749 67 G HN 0.402 nan 8.290 nan 0.000 0.512 68 I N -0.015 120.572 120.570 0.029 0.000 2.412 68 I HA 0.396 4.565 4.170 -0.001 0.000 0.296 68 I C 0.270 176.401 176.117 0.024 0.000 0.987 68 I CA -0.846 60.477 61.300 0.039 0.000 1.180 68 I CB 1.741 39.784 38.000 0.072 0.000 1.340 68 I HN 0.099 nan 8.210 nan 0.000 0.455 69 N N 2.299 121.014 118.700 0.024 0.000 2.457 69 N HA 0.701 5.441 4.740 -0.001 0.000 0.290 69 N C -1.004 174.526 175.510 0.033 0.000 1.232 69 N CA -0.485 52.579 53.050 0.022 0.000 0.852 69 N CB 2.126 40.624 38.487 0.018 0.000 1.313 69 N HN 0.530 nan 8.380 nan 0.000 0.522 70 T N -0.962 113.616 114.554 0.040 0.000 2.977 70 T HA 0.586 4.935 4.350 -0.001 0.000 0.345 70 T C -1.808 172.934 174.700 0.070 0.000 1.562 70 T CA -0.486 61.650 62.100 0.059 0.000 1.090 70 T CB 0.893 69.800 68.868 0.064 0.000 1.383 70 T HN 0.460 nan 8.240 nan 0.000 0.484 71 A N 3.001 125.870 122.820 0.083 0.000 2.985 71 A HA 0.456 4.775 4.320 -0.001 0.000 0.303 71 A C -0.173 177.466 177.584 0.091 0.000 1.048 71 A CA -0.262 51.819 52.037 0.072 0.000 1.016 71 A CB -0.690 18.338 19.000 0.046 0.000 1.118 71 A HN 0.909 nan 8.150 nan 0.000 0.529 72 H N 1.393 120.478 119.070 0.025 0.000 2.886 72 H HA 0.385 4.941 4.556 -0.001 0.000 0.329 72 H C -0.383 174.958 175.328 0.021 0.000 1.044 72 H CA 0.909 56.972 56.048 0.024 0.000 1.456 72 H CB 0.588 30.363 29.762 0.022 0.000 1.464 72 H HN 0.056 nan 8.280 nan 0.000 0.573 73 K N 4.135 124.251 120.400 -0.473 0.000 2.535 73 K HA 0.375 4.694 4.320 -0.001 0.000 0.253 73 K C -0.774 175.555 176.600 -0.453 0.000 0.953 73 K CA -0.707 55.401 56.287 -0.299 0.000 0.863 73 K CB 1.662 34.072 32.500 -0.150 0.000 1.111 73 K HN 0.751 nan 8.250 nan 0.000 0.431 74 A N 3.907 126.572 122.820 -0.259 0.000 2.546 74 A HA 0.219 4.539 4.320 -0.001 0.000 0.243 74 A C 0.467 177.993 177.584 -0.097 0.000 1.063 74 A CA 0.238 52.202 52.037 -0.121 0.000 0.757 74 A CB 0.001 19.018 19.000 0.028 0.000 0.991 74 A HN 0.814 nan 8.150 nan 0.000 0.503 75 R N 1.711 122.163 120.500 -0.080 0.000 2.867 75 R HA 0.641 4.980 4.340 -0.001 0.000 0.268 75 R C -0.604 175.656 176.300 -0.067 0.000 1.014 75 R CA -0.825 55.236 56.100 -0.065 0.000 0.946 75 R CB 1.051 31.316 30.300 -0.059 0.000 1.208 75 R HN 0.713 nan 8.270 nan 0.000 0.477 76 Q N 1.417 121.176 119.800 -0.069 0.000 2.214 76 Q HA 0.342 4.682 4.340 -0.001 0.000 0.251 76 Q C -0.779 175.170 176.000 -0.086 0.000 0.936 76 Q CA -0.991 54.759 55.803 -0.088 0.000 0.894 76 Q CB 1.956 30.642 28.738 -0.086 0.000 1.252 76 Q HN 0.517 nan 8.270 nan 0.000 0.448 77 V N 3.050 122.898 119.914 -0.110 0.000 2.655 77 V HA 0.145 4.265 4.120 -0.001 0.000 0.300 77 V C 0.497 176.547 176.094 -0.073 0.000 1.044 77 V CA 0.290 62.508 62.300 -0.137 0.000 1.095 77 V CB 0.798 32.518 31.823 -0.172 0.000 0.952 77 V HN 0.991 nan 8.190 nan 0.000 0.485 78 T N 1.689 116.201 114.554 -0.070 0.000 2.926 78 T HA 0.488 4.838 4.350 -0.001 0.000 0.289 78 T C 0.670 175.420 174.700 0.084 0.000 1.054 78 T CA -0.920 61.189 62.100 0.015 0.000 1.015 78 T CB 1.682 70.563 68.868 0.022 0.000 1.167 78 T HN 0.299 nan 8.240 nan 0.000 0.526 79 K N 0.288 120.794 120.400 0.176 0.000 2.152 79 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 79 K C 2.028 178.810 176.600 0.303 0.000 1.048 79 K CA 1.335 57.810 56.287 0.313 0.000 0.933 79 K CB -0.326 32.274 32.500 0.167 0.000 0.721 79 K HN 0.794 nan 8.250 nan 0.000 0.447 80 E N 0.061 120.348 120.200 0.146 0.000 2.274 80 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 80 E C 0.759 177.418 176.600 0.098 0.000 0.996 80 E CA 0.544 57.012 56.400 0.113 0.000 0.840 80 E CB 0.155 29.896 29.700 0.068 0.000 0.772 80 E HN 0.285 nan 8.360 nan 0.000 0.491 81 D N -0.015 120.394 120.400 0.015 0.000 2.178 81 D HA -0.168 4.471 4.640 -0.001 0.000 0.201 81 D C 1.385 177.651 176.300 -0.057 0.000 0.980 81 D CA 0.905 54.910 54.000 0.009 0.000 0.842 81 D CB -0.224 40.401 40.800 -0.292 0.000 0.948 81 D HN 0.283 nan 8.370 nan 0.000 0.472 82 F N 0.459 120.463 119.950 0.089 0.000 2.365 82 F HA -0.104 4.422 4.527 -0.001 0.000 0.300 82 F C 2.361 178.188 175.800 0.045 0.000 1.090 82 F CA 0.428 58.460 58.000 0.054 0.000 1.408 82 F CB -0.282 38.730 39.000 0.019 0.000 1.060 82 F HN -0.085 nan 8.300 nan 0.000 0.534 83 V N -3.240 116.787 119.914 0.188 0.000 3.307 83 V HA 0.022 4.142 4.120 -0.001 0.000 0.253 83 V C 1.804 177.918 176.094 0.032 0.000 1.149 83 V CA 1.374 63.733 62.300 0.097 0.000 1.112 83 V CB -0.603 31.264 31.823 0.073 0.000 0.777 83 V HN 0.357 nan 8.190 nan 0.000 0.464 84 T N -2.662 111.904 114.554 0.019 0.000 3.033 84 T HA 0.309 4.659 4.350 -0.001 0.000 0.248 84 T C 0.473 175.049 174.700 -0.206 0.000 1.040 84 T CA 0.073 62.103 62.100 -0.117 0.000 1.133 84 T CB -0.500 68.244 68.868 -0.205 0.000 0.895 84 T HN 0.316 nan 8.240 nan 0.000 0.465 85 F N 2.800 122.715 119.950 -0.059 0.000 2.399 85 F HA 0.360 4.886 4.527 -0.001 0.000 0.342 85 F C 1.301 177.059 175.800 -0.070 0.000 1.106 85 F CA -0.833 57.133 58.000 -0.056 0.000 1.196 85 F CB 0.900 39.847 39.000 -0.088 0.000 1.163 85 F HN -0.017 nan 8.300 nan 0.000 0.547 86 D N 1.397 121.864 120.400 0.111 0.000 2.137 86 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 86 D C -0.348 175.780 176.300 -0.286 0.000 0.970 86 D CA 1.677 55.610 54.000 -0.111 0.000 0.837 86 D CB 0.053 40.809 40.800 -0.073 0.000 0.981 86 D HN 0.324 nan 8.370 nan 0.000 0.475 87 Y N -0.604 119.778 120.300 0.136 0.000 2.477 87 Y HA 0.483 5.032 4.550 -0.001 0.000 0.347 87 Y C -0.076 175.744 175.900 -0.133 0.000 0.981 87 Y CA -0.781 57.341 58.100 0.037 0.000 1.033 87 Y CB 2.231 40.731 38.460 0.067 0.000 1.245 87 Y HN -0.296 nan 8.280 nan 0.000 0.455 88 I N 5.027 125.589 120.570 -0.015 0.000 2.466 88 I HA 0.310 4.479 4.170 -0.001 0.000 0.279 88 I C -1.249 174.765 176.117 -0.173 0.000 1.033 88 I CA -0.399 60.788 61.300 -0.187 0.000 1.123 88 I CB 0.978 38.885 38.000 -0.155 0.000 1.237 88 I HN 0.401 nan 8.210 nan 0.000 0.460 89 L N 6.239 127.263 121.223 -0.333 0.000 2.272 89 L HA 0.510 4.849 4.340 -0.001 0.000 0.289 89 L C 0.163 176.946 176.870 -0.146 0.000 1.032 89 L CA -0.612 54.070 54.840 -0.263 0.000 0.810 89 L CB 1.263 43.035 42.059 -0.478 0.000 1.205 89 L HN 0.683 nan 8.230 nan 0.000 0.422 90 C N 1.591 120.851 119.300 -0.068 0.000 2.531 90 C HA 0.605 5.065 4.460 -0.001 0.000 0.369 90 C C 1.385 176.364 174.990 -0.019 0.000 1.258 90 C CA -0.854 58.140 59.018 -0.039 0.000 1.876 90 C CB 1.559 29.278 27.740 -0.036 0.000 2.256 90 C HN 0.782 nan 8.230 nan 0.000 0.510 91 M N 1.976 121.562 119.600 -0.023 0.000 2.102 91 M HA 0.183 4.663 4.480 -0.001 0.000 0.259 91 M C 0.563 176.852 176.300 -0.018 0.000 1.083 91 M CA 1.523 56.808 55.300 -0.026 0.000 1.141 91 M CB -1.494 31.080 32.600 -0.042 0.000 1.318 91 M HN 1.006 nan 8.290 nan 0.000 0.421 92 D N -2.103 118.288 120.400 -0.015 0.000 2.714 92 D HA 0.244 4.884 4.640 -0.001 0.000 0.278 92 D C 0.618 176.917 176.300 -0.000 0.000 1.102 92 D CA -0.508 53.488 54.000 -0.006 0.000 1.108 92 D CB 0.888 41.686 40.800 -0.004 0.000 1.444 92 D HN -0.002 nan 8.370 nan 0.000 0.568 93 E N -0.135 120.068 120.200 0.004 0.000 2.065 93 E HA -0.259 4.091 4.350 -0.001 0.000 0.201 93 E C 1.814 178.419 176.600 0.009 0.000 1.016 93 E CA 2.859 59.263 56.400 0.007 0.000 0.818 93 E CB -0.283 29.423 29.700 0.009 0.000 0.749 93 E HN 0.470 nan 8.360 nan 0.000 0.453 94 S N -0.203 115.505 115.700 0.012 0.000 2.368 94 S HA -0.213 4.257 4.470 -0.001 0.000 0.225 94 S C 1.777 176.381 174.600 0.007 0.000 1.030 94 S CA 1.414 59.623 58.200 0.014 0.000 0.999 94 S CB -0.839 62.375 63.200 0.024 0.000 0.844 94 S HN 0.368 nan 8.310 nan 0.000 0.459 95 N N 1.779 120.478 118.700 -0.002 0.000 2.018 95 N HA -0.115 4.625 4.740 -0.001 0.000 0.196 95 N C 1.770 177.283 175.510 0.004 0.000 1.043 95 N CA 1.380 54.423 53.050 -0.010 0.000 0.856 95 N CB -0.435 38.039 38.487 -0.021 0.000 1.042 95 N HN 0.264 nan 8.380 nan 0.000 0.423 96 L N 1.735 122.962 121.223 0.007 0.000 2.042 96 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 96 L C 2.336 179.217 176.870 0.018 0.000 1.076 96 L CA 1.617 56.467 54.840 0.016 0.000 0.749 96 L CB -0.436 41.631 42.059 0.013 0.000 0.893 96 L HN 0.086 nan 8.230 nan 0.000 0.432 97 R N -0.767 119.740 120.500 0.012 0.000 2.062 97 R HA -0.162 4.178 4.340 -0.001 0.000 0.231 97 R C 2.018 178.323 176.300 0.009 0.000 1.136 97 R CA 1.778 57.884 56.100 0.009 0.000 0.948 97 R CB -0.339 29.966 30.300 0.009 0.000 0.845 97 R HN 0.391 nan 8.270 nan 0.000 0.430 98 D N 0.601 121.009 120.400 0.013 0.000 2.133 98 D HA -0.188 4.452 4.640 -0.001 0.000 0.195 98 D C 1.959 178.280 176.300 0.035 0.000 0.997 98 D CA 1.217 55.227 54.000 0.016 0.000 0.840 98 D CB -0.167 40.639 40.800 0.010 0.000 0.947 98 D HN 0.273 nan 8.370 nan 0.000 0.452 99 L N 0.606 121.866 121.223 0.062 0.000 2.027 99 L HA -0.146 4.193 4.340 -0.001 0.000 0.206 99 L C 2.143 179.049 176.870 0.061 0.000 1.074 99 L CA 0.843 55.772 54.840 0.149 0.000 0.745 99 L CB -0.435 41.727 42.059 0.170 0.000 0.898 99 L HN 0.017 nan 8.230 nan 0.000 0.433 100 N N 0.144 118.853 118.700 0.016 0.000 2.166 100 N HA -0.210 4.530 4.740 -0.001 0.000 0.186 100 N C 1.902 177.356 175.510 -0.094 0.000 1.019 100 N CA 1.149 54.175 53.050 -0.040 0.000 0.856 100 N CB -0.279 38.197 38.487 -0.018 0.000 0.993 100 N HN 0.297 nan 8.380 nan 0.000 0.426 101 R N 1.427 121.889 120.500 -0.064 0.000 2.081 101 R HA -0.032 4.308 4.340 -0.001 0.000 0.235 101 R C 1.742 177.970 176.300 -0.121 0.000 1.131 101 R CA 1.317 57.374 56.100 -0.071 0.000 0.960 101 R CB 0.086 30.365 30.300 -0.034 0.000 0.856 101 R HN 0.149 nan 8.270 nan 0.000 0.436 102 K N 0.131 120.448 120.400 -0.138 0.000 2.155 102 K HA -0.043 4.277 4.320 -0.001 0.000 0.203 102 K C 1.760 178.050 176.600 -0.517 0.000 1.052 102 K CA 1.379 57.546 56.287 -0.200 0.000 0.948 102 K CB 0.065 32.549 32.500 -0.026 0.000 0.728 102 K HN 0.232 nan 8.250 nan 0.000 0.448 103 S N 0.418 115.642 115.700 -0.795 0.000 2.660 103 S HA -0.021 4.449 4.470 -0.001 0.000 0.228 103 S C 1.013 175.348 174.600 -0.443 0.000 0.966 103 S CA 0.585 58.177 58.200 -1.013 0.000 0.940 103 S CB -0.452 62.250 63.200 -0.831 0.000 0.773 103 S HN 0.296 nan 8.310 nan 0.000 0.535 104 N N 1.118 119.642 118.700 -0.293 0.000 2.387 104 N HA 0.037 4.777 4.740 -0.001 0.000 0.176 104 N C 1.542 176.973 175.510 -0.132 0.000 1.022 104 N CA 0.434 53.384 53.050 -0.167 0.000 0.883 104 N CB -0.091 38.326 38.487 -0.117 0.000 1.019 104 N HN 0.466 nan 8.380 nan 0.000 0.435 105 Q N 0.929 120.648 119.800 -0.134 0.000 2.541 105 Q HA 0.018 4.358 4.340 -0.001 0.000 0.215 105 Q C -0.029 175.928 176.000 -0.072 0.000 0.977 105 Q CA 0.347 56.101 55.803 -0.082 0.000 0.934 105 Q CB 0.364 29.066 28.738 -0.060 0.000 0.988 105 Q HN 0.124 nan 8.270 nan 0.000 0.521 106 V N 0.289 120.138 119.914 -0.108 0.000 2.384 106 V HA 0.172 4.291 4.120 -0.001 0.000 0.287 106 V C 0.383 176.445 176.094 -0.053 0.000 1.020 106 V CA -0.417 61.845 62.300 -0.064 0.000 0.850 106 V CB 1.756 33.544 31.823 -0.058 0.000 0.987 106 V HN -0.090 nan 8.190 nan 0.000 0.436 107 K N 4.623 125.008 120.400 -0.025 0.000 1.973 107 K HA 0.020 4.339 4.320 -0.001 0.000 0.210 107 K C 1.368 177.960 176.600 -0.013 0.000 1.045 107 K CA 2.089 58.364 56.287 -0.020 0.000 0.937 107 K CB -0.203 32.290 32.500 -0.012 0.000 0.721 107 K HN 0.911 nan 8.250 nan 0.000 0.438 108 N N 0.462 119.162 118.700 0.001 0.000 2.623 108 N HA -0.035 4.704 4.740 -0.001 0.000 0.263 108 N C -0.557 174.966 175.510 0.023 0.000 1.218 108 N CA -0.159 52.895 53.050 0.007 0.000 0.949 108 N CB -1.127 37.365 38.487 0.008 0.000 1.270 108 N HN 0.085 nan 8.380 nan 0.000 0.507 109 C N 1.793 121.105 119.300 0.019 0.000 2.596 109 C HA 0.157 4.617 4.460 -0.001 0.000 0.414 109 C C 1.717 176.735 174.990 0.046 0.000 1.396 109 C CA -0.261 58.788 59.018 0.053 0.000 1.698 109 C CB -0.535 27.205 27.740 -0.001 0.000 2.572 109 C HN 0.806 nan 8.230 nan 0.000 0.604 110 R N 3.860 124.401 120.500 0.069 0.000 2.539 110 R HA 0.418 4.758 4.340 -0.001 0.000 0.342 110 R C 0.232 176.541 176.300 0.014 0.000 0.941 110 R CA 0.284 56.399 56.100 0.025 0.000 1.146 110 R CB -0.145 30.157 30.300 0.003 0.000 1.541 110 R HN 0.641 nan 8.270 nan 0.000 0.525 111 A N 1.945 124.808 122.820 0.073 0.000 2.401 111 A HA 0.442 4.761 4.320 -0.001 0.000 0.259 111 A C -0.794 176.811 177.584 0.035 0.000 1.103 111 A CA -0.452 51.614 52.037 0.048 0.000 0.789 111 A CB 0.453 19.521 19.000 0.112 0.000 1.035 111 A HN 0.206 nan 8.150 nan 0.000 0.491 112 K N 2.562 122.940 120.400 -0.037 0.000 2.250 112 K HA 0.375 4.694 4.320 -0.001 0.000 0.285 112 K C -0.667 175.986 176.600 0.087 0.000 1.097 112 K CA 0.377 56.675 56.287 0.018 0.000 0.913 112 K CB 0.363 32.859 32.500 -0.006 0.000 1.179 112 K HN 0.564 nan 8.250 nan 0.000 0.462 113 I N 3.525 124.151 120.570 0.092 0.000 2.396 113 I HA 0.111 4.281 4.170 -0.001 0.000 0.289 113 I C 0.222 176.390 176.117 0.084 0.000 1.056 113 I CA 0.052 61.406 61.300 0.089 0.000 1.365 113 I CB 0.460 38.526 38.000 0.111 0.000 1.407 113 I HN 0.537 nan 8.210 nan 0.000 0.509 114 E N 5.925 126.173 120.200 0.080 0.000 2.408 114 E HA 0.502 4.851 4.350 -0.001 0.000 0.275 114 E C -1.284 175.349 176.600 0.056 0.000 0.935 114 E CA -1.021 55.432 56.400 0.090 0.000 0.775 114 E CB 2.566 32.377 29.700 0.185 0.000 1.277 114 E HN 0.388 nan 8.360 nan 0.000 0.455 115 L N 2.245 123.499 121.223 0.052 0.000 2.331 115 L HA 0.084 4.424 4.340 -0.001 0.000 0.278 115 L C 1.223 178.140 176.870 0.079 0.000 1.106 115 L CA -0.192 54.670 54.840 0.036 0.000 0.824 115 L CB 0.523 42.594 42.059 0.020 0.000 1.142 115 L HN 0.553 nan 8.230 nan 0.000 0.443 116 L N 3.661 124.911 121.223 0.044 0.000 2.131 116 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 116 L C 2.066 179.010 176.870 0.123 0.000 1.092 116 L CA 2.056 56.928 54.840 0.054 0.000 0.759 116 L CB -0.643 41.413 42.059 -0.005 0.000 0.903 116 L HN 0.751 nan 8.230 nan 0.000 0.435 117 G N -1.626 107.214 108.800 0.066 0.000 2.598 117 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.215 117 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.215 117 G C 1.528 176.461 174.900 0.055 0.000 1.131 117 G CA 0.755 45.886 45.100 0.053 0.000 0.785 117 G HN 0.592 nan 8.290 nan 0.000 0.539 118 S N -0.607 115.119 115.700 0.043 0.000 2.507 118 S HA -0.031 4.438 4.470 -0.001 0.000 0.235 118 S C 1.703 176.210 174.600 -0.155 0.000 0.988 118 S CA 0.475 58.630 58.200 -0.074 0.000 0.944 118 S CB -0.450 62.663 63.200 -0.144 0.000 0.762 118 S HN 0.443 nan 8.310 nan 0.000 0.526 119 Y N 1.351 121.670 120.300 0.031 0.000 2.462 119 Y HA 0.341 4.891 4.550 -0.001 0.000 0.261 119 Y C 0.749 176.669 175.900 0.033 0.000 1.146 119 Y CA -0.704 57.429 58.100 0.056 0.000 1.283 119 Y CB -0.020 38.501 38.460 0.102 0.000 1.090 119 Y HN 0.250 nan 8.280 nan 0.000 0.526 120 D N 2.209 122.686 120.400 0.130 0.000 2.401 120 D HA 0.005 4.645 4.640 -0.001 0.000 0.254 120 D C -1.523 174.804 176.300 0.046 0.000 1.192 120 D CA -2.067 51.976 54.000 0.071 0.000 0.885 120 D CB 1.202 42.024 40.800 0.037 0.000 1.147 120 D HN 0.058 nan 8.370 nan 0.000 0.478 121 P HA -0.142 nan 4.420 nan 0.000 0.222 121 P C 0.453 177.763 177.300 0.017 0.000 1.147 121 P CA 0.970 64.088 63.100 0.029 0.000 0.790 121 P CB 0.302 32.020 31.700 0.029 0.000 0.780 122 Q N -0.454 119.354 119.800 0.014 0.000 2.280 122 Q HA 0.100 4.439 4.340 -0.001 0.000 0.202 122 Q C 0.126 176.130 176.000 0.006 0.000 0.903 122 Q CA -0.267 55.541 55.803 0.008 0.000 0.948 122 Q CB -0.091 28.651 28.738 0.006 0.000 1.058 122 Q HN -0.070 nan 8.270 nan 0.000 0.493 123 K N 1.090 121.494 120.400 0.007 0.000 2.948 123 K HA -0.241 4.079 4.320 -0.001 0.000 0.253 123 K C -0.222 176.379 176.600 0.001 0.000 0.970 123 K CA 0.586 56.875 56.287 0.002 0.000 0.716 123 K CB -1.098 31.401 32.500 -0.001 0.000 1.249 123 K HN 0.304 nan 8.250 nan 0.000 0.483 124 Q N 0.772 120.574 119.800 0.003 0.000 2.835 124 Q HA 0.079 4.419 4.340 -0.001 0.000 0.235 124 Q C 1.032 177.032 176.000 -0.000 0.000 1.313 124 Q CA -0.296 55.507 55.803 0.000 0.000 1.053 124 Q CB 0.176 28.913 28.738 -0.002 0.000 1.443 124 Q HN 0.312 nan 8.270 nan 0.000 0.576 125 L N 2.892 124.115 121.223 -0.000 0.000 2.010 125 L HA -0.200 4.140 4.340 -0.001 0.000 0.219 125 L C 0.580 177.450 176.870 -0.000 0.000 1.077 125 L CA 1.858 56.698 54.840 0.000 0.000 0.773 125 L CB 0.004 42.060 42.059 -0.004 0.000 0.892 125 L HN 0.532 nan 8.230 nan 0.000 0.436 126 I N 0.535 121.103 120.570 -0.003 0.000 2.395 126 I HA 0.122 4.291 4.170 -0.001 0.000 0.289 126 I C 0.096 176.204 176.117 -0.014 0.000 1.023 126 I CA -0.229 61.067 61.300 -0.006 0.000 1.350 126 I CB 0.616 38.614 38.000 -0.003 0.000 1.409 126 I HN -0.002 nan 8.210 nan 0.000 0.507 127 I N 5.291 125.848 120.570 -0.023 0.000 2.307 127 I HA 0.159 4.328 4.170 -0.001 0.000 0.287 127 I C 0.441 176.532 176.117 -0.044 0.000 1.054 127 I CA -0.655 60.621 61.300 -0.039 0.000 1.218 127 I CB 0.787 38.757 38.000 -0.051 0.000 1.398 127 I HN 0.503 nan 8.210 nan 0.000 0.475 128 E N 4.365 124.539 120.200 -0.043 0.000 2.376 128 E HA -0.042 4.308 4.350 -0.001 0.000 0.266 128 E C -0.289 176.270 176.600 -0.069 0.000 1.009 128 E CA 0.000 56.377 56.400 -0.039 0.000 0.902 128 E CB 0.403 30.088 29.700 -0.025 0.000 0.972 128 E HN 0.304 nan 8.360 nan 0.000 0.439 129 D N 4.727 125.101 120.400 -0.043 0.000 2.412 129 D HA -0.008 4.632 4.640 -0.001 0.000 0.257 129 D C -1.696 174.558 176.300 -0.077 0.000 1.217 129 D CA -1.340 52.626 54.000 -0.056 0.000 0.897 129 D CB 0.892 41.694 40.800 0.004 0.000 1.132 129 D HN 0.258 nan 8.370 nan 0.000 0.493 130 P HA -0.034 nan 4.420 nan 0.000 0.262 130 P C 1.013 178.251 177.300 -0.103 0.000 1.304 130 P CA -0.136 62.779 63.100 -0.308 0.000 0.859 130 P CB 0.021 31.184 31.700 -0.896 0.000 1.310 131 Y N 0.915 121.130 120.300 -0.142 0.000 2.193 131 Y HA -0.225 4.324 4.550 -0.001 0.000 0.285 131 Y C 1.383 177.247 175.900 -0.061 0.000 1.166 131 Y CA 1.646 59.692 58.100 -0.090 0.000 1.181 131 Y CB -0.800 37.493 38.460 -0.279 0.000 0.976 131 Y HN -0.063 nan 8.280 nan 0.000 0.520 132 Y N -0.517 119.774 120.300 -0.014 0.000 2.457 132 Y HA 0.251 4.800 4.550 -0.001 0.000 0.263 132 Y C 1.627 177.511 175.900 -0.028 0.000 1.164 132 Y CA -0.500 57.541 58.100 -0.099 0.000 1.274 132 Y CB 0.036 38.488 38.460 -0.013 0.000 1.097 132 Y HN 0.074 nan 8.280 nan 0.000 0.523 133 G N 0.454 109.352 108.800 0.162 0.000 2.641 133 G HA2 0.256 4.216 3.960 -0.001 0.000 0.239 133 G HA3 0.256 4.216 3.960 -0.001 0.000 0.239 133 G C -0.681 174.321 174.900 0.170 0.000 1.402 133 G CA -0.695 44.492 45.100 0.144 0.000 1.046 133 G HN 0.278 nan 8.290 nan 0.000 0.565 134 N N -1.523 117.277 118.700 0.167 0.000 2.741 134 N HA 0.297 5.036 4.740 -0.001 0.000 0.310 134 N C 0.117 175.765 175.510 0.231 0.000 1.295 134 N CA -0.669 52.468 53.050 0.145 0.000 0.893 134 N CB 0.790 39.324 38.487 0.078 0.000 1.247 134 N HN 0.187 nan 8.380 nan 0.000 0.596 135 D N -0.545 119.922 120.400 0.112 0.000 2.190 135 D HA -0.151 4.489 4.640 -0.001 0.000 0.200 135 D C 1.679 178.088 176.300 0.181 0.000 0.992 135 D CA 1.557 55.618 54.000 0.101 0.000 0.854 135 D CB -0.577 40.220 40.800 -0.006 0.000 0.936 135 D HN 0.653 nan 8.370 nan 0.000 0.462 136 A N 0.908 123.810 122.820 0.136 0.000 1.902 136 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 136 A C 1.832 179.499 177.584 0.139 0.000 1.181 136 A CA 1.913 54.020 52.037 0.116 0.000 0.623 136 A CB -0.613 18.433 19.000 0.078 0.000 0.818 136 A HN 0.130 nan 8.150 nan 0.000 0.443 137 D N -1.170 119.320 120.400 0.151 0.000 2.178 137 D HA -0.116 4.524 4.640 -0.001 0.000 0.201 137 D C 1.359 177.675 176.300 0.028 0.000 0.980 137 D CA 1.209 55.253 54.000 0.073 0.000 0.842 137 D CB -0.256 40.565 40.800 0.034 0.000 0.948 137 D HN 0.502 nan 8.370 nan 0.000 0.472 138 F N 0.557 120.534 119.950 0.045 0.000 2.206 138 F HA -0.013 4.514 4.527 -0.001 0.000 0.298 138 F C 2.368 178.222 175.800 0.090 0.000 1.090 138 F CA 0.726 58.759 58.000 0.055 0.000 1.323 138 F CB -0.174 38.851 39.000 0.041 0.000 1.028 138 F HN -0.160 nan 8.300 nan 0.000 0.492 139 E N 0.127 120.484 120.200 0.262 0.000 2.106 139 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 139 E C 2.037 178.757 176.600 0.200 0.000 0.984 139 E CA 1.894 58.437 56.400 0.238 0.000 0.806 139 E CB -0.522 29.288 29.700 0.184 0.000 0.750 139 E HN 0.229 nan 8.360 nan 0.000 0.458 140 T N -0.111 114.515 114.554 0.121 0.000 2.674 140 T HA -0.133 4.217 4.350 -0.001 0.000 0.265 140 T C 1.906 176.625 174.700 0.032 0.000 1.039 140 T CA 1.545 63.684 62.100 0.064 0.000 1.150 140 T CB -0.496 68.390 68.868 0.030 0.000 0.864 140 T HN 0.022 nan 8.240 nan 0.000 0.427 141 V N 0.665 120.582 119.914 0.005 0.000 2.324 141 V HA -0.213 3.907 4.120 -0.001 0.000 0.250 141 V C 2.039 178.118 176.094 -0.024 0.000 1.060 141 V CA 1.814 64.088 62.300 -0.043 0.000 1.042 141 V CB -0.739 31.019 31.823 -0.109 0.000 0.650 141 V HN 0.533 nan 8.190 nan 0.000 0.450 142 Y N 0.866 121.132 120.300 -0.058 0.000 2.145 142 Y HA -0.242 4.308 4.550 -0.001 0.000 0.286 142 Y C 2.716 178.540 175.900 -0.127 0.000 1.145 142 Y CA 1.863 59.902 58.100 -0.101 0.000 1.148 142 Y CB -0.256 38.143 38.460 -0.101 0.000 0.981 142 Y HN 0.206 nan 8.280 nan 0.000 0.507 143 Q N 0.470 120.228 119.800 -0.070 0.000 2.135 143 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 143 Q C 2.149 178.047 176.000 -0.169 0.000 0.981 143 Q CA 2.072 57.800 55.803 -0.125 0.000 0.856 143 Q CB -0.452 28.297 28.738 0.019 0.000 0.902 143 Q HN 0.706 nan 8.270 nan 0.000 0.425 144 Q N -0.658 119.067 119.800 -0.125 0.000 2.079 144 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 144 Q C 2.403 178.314 176.000 -0.149 0.000 0.974 144 Q CA 1.287 57.027 55.803 -0.105 0.000 0.840 144 Q CB -0.111 28.585 28.738 -0.070 0.000 0.898 144 Q HN 0.374 nan 8.270 nan 0.000 0.430 145 C N -0.026 119.141 119.300 -0.222 0.000 2.425 145 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 145 C C 2.698 177.521 174.990 -0.280 0.000 1.280 145 C CA 0.342 59.208 59.018 -0.254 0.000 1.744 145 C CB -0.766 26.788 27.740 -0.310 0.000 1.989 145 C HN 0.327 nan 8.230 nan 0.000 0.491 146 V N 0.544 120.216 119.914 -0.404 0.000 2.261 146 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 146 V C 2.646 178.637 176.094 -0.172 0.000 1.047 146 V CA 1.859 63.954 62.300 -0.341 0.000 1.015 146 V CB -0.652 30.913 31.823 -0.430 0.000 0.642 146 V HN 0.477 nan 8.190 nan 0.000 0.446 147 R N -0.754 119.662 120.500 -0.139 0.000 2.097 147 R HA -0.225 4.114 4.340 -0.001 0.000 0.236 147 R C 2.371 178.661 176.300 -0.016 0.000 1.135 147 R CA 2.279 58.343 56.100 -0.060 0.000 0.934 147 R CB -0.767 29.507 30.300 -0.044 0.000 0.846 147 R HN 0.521 nan 8.270 nan 0.000 0.431 148 C N -0.695 118.595 119.300 -0.017 0.000 2.446 148 C HA -0.105 4.355 4.460 -0.001 0.000 0.277 148 C C 2.932 177.942 174.990 0.034 0.000 1.275 148 C CA 0.059 59.101 59.018 0.040 0.000 1.727 148 C CB -0.852 26.902 27.740 0.023 0.000 2.010 148 C HN 0.652 nan 8.230 nan 0.000 0.486 149 C N 0.119 119.416 119.300 -0.005 0.000 2.453 149 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 149 C C 2.948 178.005 174.990 0.112 0.000 1.262 149 C CA 1.006 60.076 59.018 0.088 0.000 1.718 149 C CB -1.343 26.450 27.740 0.088 0.000 2.031 149 C HN 0.614 nan 8.230 nan 0.000 0.480 150 R N 0.925 121.438 120.500 0.021 0.000 2.081 150 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 150 R C 2.189 178.507 176.300 0.030 0.000 1.131 150 R CA 1.797 57.896 56.100 -0.000 0.000 0.960 150 R CB -0.362 29.921 30.300 -0.028 0.000 0.856 150 R HN 0.504 nan 8.270 nan 0.000 0.436 151 A N 0.214 123.073 122.820 0.065 0.000 1.930 151 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 151 A C 1.932 179.588 177.584 0.119 0.000 1.175 151 A CA 1.053 53.153 52.037 0.105 0.000 0.627 151 A CB -0.707 18.388 19.000 0.158 0.000 0.815 151 A HN 0.513 nan 8.150 nan 0.000 0.443 152 F N 0.196 120.070 119.950 -0.126 0.000 2.102 152 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 152 F C 1.816 177.495 175.800 -0.202 0.000 1.105 152 F CA 1.755 59.517 58.000 -0.396 0.000 1.239 152 F CB -0.366 38.237 39.000 -0.662 0.000 0.991 152 F HN 0.189 nan 8.300 nan 0.000 0.474 153 L N 0.747 121.884 121.223 -0.144 0.000 2.017 153 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 153 L C 1.901 178.684 176.870 -0.145 0.000 1.073 153 L CA 1.743 56.460 54.840 -0.204 0.000 0.745 153 L CB -0.913 41.078 42.059 -0.113 0.000 0.894 153 L HN 0.021 nan 8.230 nan 0.000 0.432 154 E N -0.200 119.956 120.200 -0.074 0.000 2.405 154 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 154 E C 1.314 177.897 176.600 -0.028 0.000 1.149 154 E CA 0.213 56.593 56.400 -0.033 0.000 0.933 154 E CB -0.030 29.665 29.700 -0.008 0.000 1.028 154 E HN 0.369 nan 8.360 nan 0.000 0.487 155 K N 0.097 120.447 120.400 -0.083 0.000 2.544 155 K HA 0.026 4.346 4.320 -0.001 0.000 0.213 155 K C 0.995 177.545 176.600 -0.083 0.000 1.392 155 K CA 0.482 56.744 56.287 -0.041 0.000 0.980 155 K CB 0.975 33.502 32.500 0.046 0.000 1.177 155 K HN 0.077 nan 8.250 nan 0.000 0.570 156 V N 0.526 120.309 119.914 -0.218 0.000 3.043 156 V HA 0.474 4.593 4.120 -0.001 0.000 0.357 156 V C -0.530 175.572 176.094 0.013 0.000 1.372 156 V CA -0.457 61.752 62.300 -0.152 0.000 1.214 156 V CB -0.672 30.872 31.823 -0.466 0.000 1.224 156 V HN 0.302 nan 8.190 nan 0.000 0.507 157 R N 0.000 120.515 120.500 0.025 0.000 2.786 157 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 157 R CA 0.000 56.140 56.100 0.067 0.000 0.921 157 R CB 0.000 30.398 30.300 0.164 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535