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 1g23_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPXIYYPLS TLXLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIXGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.006 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 2 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 3 R N 3.237 123.754 120.500 0.029 0.000 2.589 3 R HA 0.458 4.798 4.340 -0.000 0.000 0.293 3 R C -0.850 175.480 176.300 0.050 0.000 0.963 3 R CA -0.715 55.419 56.100 0.056 0.000 0.905 3 R CB 1.362 31.727 30.300 0.109 0.000 1.144 3 R HN 0.557 nan 8.270 nan 0.000 0.459 4 K N 0.707 121.139 120.400 0.055 0.000 2.221 4 K HA 0.515 4.835 4.320 -0.000 0.000 0.243 4 K C -0.474 176.235 176.600 0.182 0.000 0.968 4 K CA -0.880 55.458 56.287 0.086 0.000 0.846 4 K CB 2.168 34.626 32.500 -0.069 0.000 1.141 4 K HN 0.712 nan 8.250 nan 0.000 0.434 5 G N 1.160 110.105 108.800 0.241 0.000 2.481 5 G HA2 0.702 4.662 3.960 -0.000 0.000 0.315 5 G HA3 0.702 4.662 3.960 -0.000 0.000 0.315 5 G C -0.954 174.011 174.900 0.109 0.000 1.231 5 G CA -0.655 44.538 45.100 0.155 0.000 0.968 5 G HN 0.446 nan 8.290 nan 0.000 0.482 6 I N 0.879 121.465 120.570 0.027 0.000 2.533 6 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 6 I C -0.759 175.313 176.117 -0.075 0.000 1.056 6 I CA -0.643 60.604 61.300 -0.088 0.000 1.057 6 I CB 2.477 40.407 38.000 -0.117 0.000 1.240 6 I HN 0.195 nan 8.210 nan 0.000 0.423 7 I N 6.499 126.997 120.570 -0.120 0.000 2.330 7 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 7 I C -0.700 175.351 176.117 -0.110 0.000 1.001 7 I CA -0.690 60.561 61.300 -0.082 0.000 1.193 7 I CB 1.669 39.612 38.000 -0.094 0.000 1.345 7 I HN 0.312 nan 8.210 nan 0.000 0.461 8 L N 7.612 128.802 121.223 -0.054 0.000 2.268 8 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 8 L C 0.408 177.265 176.870 -0.021 0.000 1.064 8 L CA 0.215 55.025 54.840 -0.051 0.000 0.824 8 L CB 0.830 42.878 42.059 -0.019 0.000 1.202 8 L HN 0.690 nan 8.230 nan 0.000 0.433 9 A N 4.134 126.923 122.820 -0.051 0.000 2.956 9 A HA 0.718 5.038 4.320 -0.000 0.000 0.294 9 A C 0.479 178.105 177.584 0.070 0.000 0.993 9 A CA 0.112 52.142 52.037 -0.013 0.000 1.032 9 A CB -0.339 18.556 19.000 -0.174 0.000 1.129 9 A HN 0.758 nan 8.150 nan 0.000 0.505 10 G N -0.558 108.277 108.800 0.058 0.000 2.849 10 G HA2 0.691 4.651 3.960 -0.000 0.000 0.174 10 G HA3 0.691 4.651 3.960 -0.000 0.000 0.174 10 G C 0.670 175.613 174.900 0.072 0.000 1.370 10 G CA -0.131 45.017 45.100 0.079 0.000 1.040 10 G HN 1.782 nan 8.290 nan 0.000 0.582 11 G N -1.780 107.050 108.800 0.051 0.000 2.846 11 G HA2 0.133 4.093 3.960 -0.000 0.000 0.660 11 G HA3 0.133 4.093 3.960 -0.000 0.000 0.660 11 G C 1.100 176.015 174.900 0.025 0.000 1.464 11 G CA 0.707 45.825 45.100 0.030 0.000 0.891 11 G HN 1.813 nan 8.290 nan 0.000 0.552 12 S N -0.076 115.620 115.700 -0.006 0.000 2.336 12 S HA 0.362 4.832 4.470 -0.000 0.000 0.216 12 S C 2.442 176.990 174.600 -0.087 0.000 1.032 12 S CA 1.690 59.869 58.200 -0.035 0.000 0.973 12 S CB -0.449 62.711 63.200 -0.066 0.000 0.888 12 S HN 2.945 nan 8.310 nan 0.000 0.455 13 G N 1.185 109.915 108.800 -0.116 0.000 2.256 13 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.272 13 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.272 13 G C 0.617 175.339 174.900 -0.297 0.000 1.076 13 G CA 0.727 45.741 45.100 -0.144 0.000 0.882 13 G HN 0.942 nan 8.290 nan 0.000 0.497 14 T N -0.902 113.401 114.554 -0.418 0.000 2.778 14 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 14 T C 2.252 176.748 174.700 -0.340 0.000 1.050 14 T CA 1.466 63.146 62.100 -0.699 0.000 1.137 14 T CB -0.235 68.421 68.868 -0.352 0.000 0.860 14 T HN 0.636 nan 8.240 nan 0.000 0.468 15 R N 0.914 121.280 120.500 -0.224 0.000 2.211 15 R HA 0.042 4.382 4.340 -0.000 0.000 0.240 15 R C 1.547 177.647 176.300 -0.334 0.000 1.144 15 R CA 0.880 56.858 56.100 -0.204 0.000 0.992 15 R CB -0.579 29.611 30.300 -0.184 0.000 0.869 15 R HN 0.438 nan 8.270 nan 0.000 0.462 16 L N -0.246 120.828 121.223 -0.248 0.000 2.818 16 L HA 0.161 4.501 4.340 -0.000 0.000 0.243 16 L C 0.199 177.207 176.870 0.230 0.000 1.185 16 L CA -0.248 54.508 54.840 -0.140 0.000 0.988 16 L CB 0.014 42.026 42.059 -0.079 0.000 1.292 16 L HN 0.127 nan 8.230 nan 0.000 0.519 17 H N 1.142 120.267 119.070 0.091 0.000 2.764 17 H HA 0.076 4.631 4.556 -0.000 0.000 0.341 17 H C -1.303 174.120 175.328 0.158 0.000 1.072 17 H CA -1.563 54.551 56.048 0.109 0.000 1.444 17 H CB 1.103 30.900 29.762 0.057 0.000 1.458 17 H HN -0.003 nan 8.280 nan 0.000 0.572 18 P HA 0.111 nan 4.420 nan 0.000 0.261 18 P C 1.025 178.374 177.300 0.082 0.000 1.268 18 P CA 0.204 63.327 63.100 0.039 0.000 0.833 18 P CB 0.344 32.020 31.700 -0.041 0.000 1.231 19 A N 1.300 124.202 122.820 0.137 0.000 1.873 19 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 19 A C 2.152 179.803 177.584 0.112 0.000 1.193 19 A CA 2.808 54.908 52.037 0.104 0.000 0.629 19 A CB -1.977 17.105 19.000 0.137 0.000 0.826 19 A HN 0.374 nan 8.150 nan 0.000 0.447 20 T N -1.842 112.819 114.554 0.180 0.000 3.163 20 T HA 0.177 4.526 4.350 -0.000 0.000 0.260 20 T C 1.528 176.330 174.700 0.170 0.000 1.156 20 T CA 0.831 63.026 62.100 0.159 0.000 1.072 20 T CB -0.510 68.441 68.868 0.139 0.000 0.937 20 T HN 0.312 nan 8.240 nan 0.000 0.528 21 L N 0.898 122.193 121.223 0.119 0.000 1.976 21 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 21 L C 3.247 180.131 176.870 0.023 0.000 1.071 21 L CA 1.528 56.380 54.840 0.020 0.000 0.746 21 L CB -0.948 41.063 42.059 -0.079 0.000 0.890 21 L HN 0.396 nan 8.230 nan 0.000 0.432 22 A N -0.480 122.347 122.820 0.012 0.000 2.093 22 A HA -0.083 4.237 4.320 -0.000 0.000 0.222 22 A C 0.794 178.373 177.584 -0.009 0.000 1.162 22 A CA 1.444 53.479 52.037 -0.003 0.000 0.655 22 A CB -0.556 18.442 19.000 -0.004 0.000 0.805 22 A HN 0.479 nan 8.150 nan 0.000 0.461 23 I N -3.696 116.875 120.570 0.002 0.000 2.614 23 I HA 0.121 4.290 4.170 -0.000 0.000 0.300 23 I C -0.156 175.958 176.117 -0.005 0.000 1.825 23 I CA -0.358 60.928 61.300 -0.023 0.000 0.951 23 I CB 1.484 39.464 38.000 -0.033 0.000 1.487 23 I HN -0.035 nan 8.210 nan 0.000 0.581 24 S N 2.439 118.118 115.700 -0.035 0.000 2.579 24 S HA 0.160 4.630 4.470 -0.000 0.000 0.275 24 S C 1.157 175.777 174.600 0.033 0.000 1.345 24 S CA 0.105 58.310 58.200 0.008 0.000 1.031 24 S CB 1.008 64.218 63.200 0.016 0.000 0.892 24 S HN 0.793 nan 8.310 nan 0.000 0.529 25 K N 1.963 122.402 120.400 0.064 0.000 2.074 25 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 25 K C 1.619 178.279 176.600 0.100 0.000 1.048 25 K CA 2.000 58.325 56.287 0.065 0.000 0.926 25 K CB -0.208 32.322 32.500 0.050 0.000 0.713 25 K HN 0.701 nan 8.250 nan 0.000 0.444 26 Q N 0.087 119.995 119.800 0.181 0.000 2.482 26 Q HA 0.078 4.418 4.340 -0.000 0.000 0.209 26 Q C 1.216 177.386 176.000 0.284 0.000 0.961 26 Q CA 0.369 56.340 55.803 0.280 0.000 0.945 26 Q CB 0.323 29.310 28.738 0.414 0.000 1.012 26 Q HN 0.338 nan 8.270 nan 0.000 0.515 27 L N -0.791 120.498 121.223 0.109 0.000 2.556 27 L HA 0.189 4.529 4.340 -0.000 0.000 0.226 27 L C 0.199 177.082 176.870 0.022 0.000 1.089 27 L CA -0.130 54.724 54.840 0.024 0.000 0.864 27 L CB 0.174 42.162 42.059 -0.119 0.000 1.067 27 L HN 0.172 nan 8.230 nan 0.000 0.477 28 L N 1.158 122.401 121.223 0.034 0.000 2.467 28 L HA 0.161 4.500 4.340 -0.000 0.000 0.270 28 L C -2.040 174.846 176.870 0.026 0.000 1.205 28 L CA -1.709 53.144 54.840 0.022 0.000 0.828 28 L CB -0.400 41.677 42.059 0.031 0.000 1.101 28 L HN -0.161 nan 8.230 nan 0.000 0.479 29 P HA 0.177 nan 4.420 nan 0.000 0.281 29 P C -0.887 176.438 177.300 0.041 0.000 1.249 29 P CA -0.348 62.762 63.100 0.017 0.000 0.810 29 P CB 1.361 33.053 31.700 -0.014 0.000 1.008 30 V N 5.124 125.086 119.914 0.080 0.000 2.293 30 V HA 0.138 4.257 4.120 -0.000 0.000 0.275 30 V C 0.589 176.808 176.094 0.209 0.000 1.021 30 V CA 0.113 62.445 62.300 0.054 0.000 0.815 30 V CB -0.537 31.189 31.823 -0.162 0.000 1.025 30 V HN 0.699 nan 8.190 nan 0.000 0.448 31 Y N 4.702 125.021 120.300 0.031 0.000 2.745 31 Y HA -0.417 4.133 4.550 -0.000 0.000 0.477 31 Y C 1.350 177.279 175.900 0.047 0.000 1.099 31 Y CA 2.560 60.685 58.100 0.042 0.000 2.900 31 Y CB -0.863 37.630 38.460 0.056 0.000 1.080 31 Y HN 0.749 nan 8.280 nan 0.000 0.599 32 D N 0.869 121.189 120.400 -0.134 0.000 2.539 32 D HA 0.219 4.859 4.640 -0.000 0.000 0.232 32 D C -0.051 176.186 176.300 -0.106 0.000 1.256 32 D CA 0.510 54.321 54.000 -0.315 0.000 0.810 32 D CB 0.194 40.705 40.800 -0.482 0.000 1.090 32 D HN 0.716 nan 8.370 nan 0.000 0.519 33 K N -0.828 119.558 120.400 -0.023 0.000 2.555 33 K HA 0.583 4.903 4.320 -0.000 0.000 0.279 33 K C -3.428 173.092 176.600 -0.134 0.000 0.986 33 K CA -1.654 54.521 56.287 -0.186 0.000 0.880 33 K CB 1.707 34.103 32.500 -0.174 0.000 1.474 33 K HN -0.335 nan 8.250 nan 0.000 0.433 37 Y N 1.010 121.482 120.300 0.286 0.000 2.207 37 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 37 Y C 2.142 178.097 175.900 0.092 0.000 1.156 37 Y CA 1.970 60.166 58.100 0.159 0.000 1.182 37 Y CB -1.034 37.435 38.460 0.014 0.000 0.979 37 Y HN 0.290 nan 8.280 nan 0.000 0.521 38 Y N 0.158 120.658 120.300 0.333 0.000 2.049 38 Y HA -0.204 4.346 4.550 -0.000 0.000 0.277 38 Y C 0.111 176.160 175.900 0.248 0.000 1.143 38 Y CA 1.863 60.118 58.100 0.259 0.000 1.115 38 Y CB -2.247 36.336 38.460 0.205 0.000 0.975 38 Y HN 0.074 nan 8.280 nan 0.000 0.487 39 P HA -0.169 nan 4.420 nan 0.000 0.218 39 P C 1.871 179.306 177.300 0.225 0.000 1.149 39 P CA 1.304 64.586 63.100 0.303 0.000 0.817 39 P CB -0.072 31.775 31.700 0.245 0.000 0.785 40 L N 1.434 122.783 121.223 0.210 0.000 1.989 40 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 40 L C 2.625 179.591 176.870 0.159 0.000 1.071 40 L CA 2.839 57.779 54.840 0.167 0.000 0.749 40 L CB -1.585 40.580 42.059 0.177 0.000 0.890 40 L HN 0.043 nan 8.230 nan 0.000 0.431 41 S N -2.799 112.989 115.700 0.146 0.000 2.423 41 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 41 S C 1.820 176.520 174.600 0.167 0.000 1.014 41 S CA 1.333 59.601 58.200 0.113 0.000 0.965 41 S CB -1.056 62.178 63.200 0.057 0.000 0.785 41 S HN 0.565 nan 8.310 nan 0.000 0.495 42 T N 3.030 117.717 114.554 0.223 0.000 2.643 42 T HA 0.133 4.483 4.350 -0.000 0.000 0.264 42 T C 1.026 175.806 174.700 0.133 0.000 1.045 42 T CA 1.003 63.245 62.100 0.237 0.000 1.155 42 T CB -0.604 68.440 68.868 0.293 0.000 0.863 42 T HN 0.330 nan 8.240 nan 0.000 0.420 46 A N 0.503 123.320 122.820 -0.005 0.000 2.259 46 A HA 0.500 4.820 4.320 -0.000 0.000 0.208 46 A C 1.697 179.312 177.584 0.053 0.000 1.201 46 A CA 1.047 53.074 52.037 -0.017 0.000 0.824 46 A CB -0.507 18.567 19.000 0.123 0.000 0.838 46 A HN 0.752 nan 8.150 nan 0.000 0.485 47 G N -0.945 107.941 108.800 0.144 0.000 2.143 47 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.249 47 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.249 47 G C 0.044 175.117 174.900 0.289 0.000 0.981 47 G CA 0.296 45.558 45.100 0.269 0.000 0.665 47 G HN 0.487 nan 8.290 nan 0.000 0.528 48 I N 0.242 120.969 120.570 0.262 0.000 2.315 48 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 48 I C 1.486 177.649 176.117 0.077 0.000 1.006 48 I CA -0.748 60.639 61.300 0.145 0.000 1.265 48 I CB 1.271 39.351 38.000 0.133 0.000 1.387 48 I HN 0.053 nan 8.210 nan 0.000 0.475 49 R N 3.435 123.858 120.500 -0.129 0.000 2.282 49 R HA 0.132 4.472 4.340 -0.000 0.000 0.195 49 R C 0.282 176.509 176.300 -0.123 0.000 0.909 49 R CA 0.129 56.048 56.100 -0.301 0.000 1.039 49 R CB 0.507 30.432 30.300 -0.625 0.000 1.015 49 R HN 0.549 nan 8.270 nan 0.000 0.513 50 E N 1.692 121.872 120.200 -0.033 0.000 2.145 50 E HA 0.345 4.695 4.350 -0.000 0.000 0.262 50 E C -1.173 175.540 176.600 0.188 0.000 0.883 50 E CA -0.278 56.154 56.400 0.053 0.000 0.748 50 E CB 0.798 30.519 29.700 0.034 0.000 1.140 50 E HN 0.044 nan 8.360 nan 0.000 0.417 51 I N 4.709 125.344 120.570 0.108 0.000 2.582 51 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 51 I C -1.059 174.874 176.117 -0.307 0.000 1.066 51 I CA -1.180 60.117 61.300 -0.005 0.000 1.053 51 I CB 1.917 39.892 38.000 -0.043 0.000 1.241 51 I HN 0.488 nan 8.210 nan 0.000 0.421 52 L N 7.606 128.450 121.223 -0.631 0.000 2.296 52 L HA 0.604 4.944 4.340 -0.000 0.000 0.286 52 L C -0.947 175.606 176.870 -0.528 0.000 1.023 52 L CA 0.045 54.372 54.840 -0.854 0.000 0.812 52 L CB 1.071 42.235 42.059 -1.492 0.000 1.223 52 L HN 0.405 nan 8.230 nan 0.000 0.421 53 I N 6.359 126.620 120.570 -0.516 0.000 2.339 53 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 53 I C -0.474 175.500 176.117 -0.239 0.000 0.994 53 I CA -0.313 60.760 61.300 -0.378 0.000 1.191 53 I CB 1.314 39.054 38.000 -0.433 0.000 1.343 53 I HN 0.514 nan 8.210 nan 0.000 0.458 54 I N 5.506 125.960 120.570 -0.193 0.000 2.354 54 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 54 I C 0.108 176.192 176.117 -0.055 0.000 0.989 54 I CA 0.012 61.250 61.300 -0.103 0.000 1.188 54 I CB 1.820 39.752 38.000 -0.113 0.000 1.342 54 I HN 0.534 nan 8.210 nan 0.000 0.457 55 S N 3.047 118.767 115.700 0.033 0.000 2.776 55 S HA 0.538 5.008 4.470 -0.000 0.000 0.292 55 S C -0.377 174.289 174.600 0.109 0.000 1.187 55 S CA -0.484 57.781 58.200 0.108 0.000 0.834 55 S CB 1.680 65.040 63.200 0.265 0.000 1.199 55 S HN 0.725 nan 8.310 nan 0.000 0.514 56 T N 0.710 115.341 114.554 0.129 0.000 2.813 56 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 56 T C -2.107 172.642 174.700 0.082 0.000 1.036 56 T CA -0.911 61.240 62.100 0.085 0.000 1.044 56 T CB 0.333 69.245 68.868 0.073 0.000 0.993 56 T HN 0.333 nan 8.240 nan 0.000 0.535 57 P HA -0.135 nan 4.420 nan 0.000 0.217 57 P C 1.929 179.247 177.300 0.030 0.000 1.150 57 P CA 0.973 64.096 63.100 0.039 0.000 0.832 57 P CB -0.004 31.712 31.700 0.027 0.000 0.787 58 Q N -0.472 119.344 119.800 0.027 0.000 2.123 58 Q HA -0.129 4.211 4.340 -0.000 0.000 0.199 58 Q C 1.198 177.197 176.000 -0.000 0.000 0.966 58 Q CA 1.569 57.378 55.803 0.009 0.000 0.845 58 Q CB -1.438 27.305 28.738 0.007 0.000 0.907 58 Q HN 0.295 nan 8.270 nan 0.000 0.439 59 D N 0.788 121.205 120.400 0.030 0.000 2.289 59 D HA -0.004 4.635 4.640 -0.000 0.000 0.207 59 D C 1.517 177.858 176.300 0.069 0.000 0.966 59 D CA 1.014 55.014 54.000 -0.000 0.000 0.868 59 D CB 0.107 40.948 40.800 0.068 0.000 0.943 59 D HN 0.251 nan 8.370 nan 0.000 0.514 60 T N 1.838 116.481 114.554 0.148 0.000 2.607 60 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 60 T C -0.858 173.849 174.700 0.011 0.000 1.049 60 T CA 1.420 63.622 62.100 0.170 0.000 1.162 60 T CB -1.141 67.787 68.868 0.101 0.000 0.863 60 T HN 0.155 nan 8.240 nan 0.000 0.424 61 P HA -0.109 nan 4.420 nan 0.000 0.217 61 P C 1.398 178.628 177.300 -0.117 0.000 1.151 61 P CA 1.392 64.428 63.100 -0.108 0.000 0.849 61 P CB -0.087 31.567 31.700 -0.075 0.000 0.787 62 R N -1.678 118.748 120.500 -0.123 0.000 2.057 62 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 62 R C 2.420 178.640 176.300 -0.134 0.000 1.136 62 R CA 1.181 57.175 56.100 -0.175 0.000 0.952 62 R CB -1.037 29.087 30.300 -0.293 0.000 0.848 62 R HN 0.193 nan 8.270 nan 0.000 0.430 63 F N 1.433 121.373 119.950 -0.016 0.000 2.120 63 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 63 F C 2.807 178.594 175.800 -0.021 0.000 1.095 63 F CA 1.341 59.376 58.000 0.058 0.000 1.249 63 F CB -0.109 38.988 39.000 0.162 0.000 0.995 63 F HN 0.141 nan 8.300 nan 0.000 0.480 64 Q N -0.003 119.735 119.800 -0.102 0.000 2.119 64 Q HA -0.271 4.069 4.340 -0.000 0.000 0.201 64 Q C 2.223 178.123 176.000 -0.166 0.000 0.972 64 Q CA 1.381 56.926 55.803 -0.431 0.000 0.847 64 Q CB -0.165 28.173 28.738 -0.668 0.000 0.903 64 Q HN 0.484 nan 8.270 nan 0.000 0.433 65 Q N 0.015 119.751 119.800 -0.106 0.000 2.226 65 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 65 Q C 1.849 177.834 176.000 -0.024 0.000 0.975 65 Q CA 1.051 56.814 55.803 -0.067 0.000 0.866 65 Q CB 0.094 28.793 28.738 -0.067 0.000 0.915 65 Q HN 0.363 nan 8.270 nan 0.000 0.440 66 L N -0.864 120.373 121.223 0.024 0.000 2.253 66 L HA 0.119 4.459 4.340 -0.000 0.000 0.205 66 L C 1.477 178.380 176.870 0.056 0.000 1.078 66 L CA 1.178 56.062 54.840 0.073 0.000 0.805 66 L CB 0.193 42.339 42.059 0.146 0.000 0.963 66 L HN 0.232 nan 8.230 nan 0.000 0.459 67 L N -0.975 120.285 121.223 0.062 0.000 2.575 67 L HA 0.462 4.801 4.340 -0.000 0.000 0.228 67 L C 1.394 178.180 176.870 -0.142 0.000 1.075 67 L CA 0.235 55.027 54.840 -0.080 0.000 0.867 67 L CB -0.564 41.543 42.059 0.079 0.000 1.097 67 L HN 0.432 nan 8.230 nan 0.000 0.485 68 G N 2.145 110.933 108.800 -0.021 0.000 2.569 68 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.259 68 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.259 68 G C 0.164 175.110 174.900 0.077 0.000 1.263 68 G CA 0.332 45.416 45.100 -0.027 0.000 0.928 68 G HN 0.470 nan 8.290 nan 0.000 0.572 69 D N 0.504 120.914 120.400 0.017 0.000 2.340 69 D HA 0.390 5.030 4.640 -0.000 0.000 0.217 69 D C 1.815 178.098 176.300 -0.028 0.000 1.081 69 D CA 1.183 55.211 54.000 0.048 0.000 0.842 69 D CB -0.250 40.571 40.800 0.035 0.000 0.934 69 D HN 2.240 nan 8.370 nan 0.000 0.511 70 G N 0.550 109.282 108.800 -0.113 0.000 2.212 70 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.266 70 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.266 70 G C 1.350 176.214 174.900 -0.060 0.000 0.978 70 G CA 0.983 46.000 45.100 -0.138 0.000 0.632 70 G HN 0.589 nan 8.290 nan 0.000 0.537 71 S N 0.775 116.449 115.700 -0.043 0.000 2.383 71 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 71 S C 1.935 176.563 174.600 0.047 0.000 1.030 71 S CA 1.566 59.770 58.200 0.008 0.000 1.002 71 S CB -0.349 62.853 63.200 0.004 0.000 0.829 71 S HN 0.501 nan 8.310 nan 0.000 0.467 72 N N 0.525 119.219 118.700 -0.010 0.000 2.289 72 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 72 N C 0.294 176.021 175.510 0.361 0.000 1.016 72 N CA 1.028 54.132 53.050 0.089 0.000 0.872 72 N CB -0.337 38.149 38.487 -0.002 0.000 0.973 72 N HN 0.629 nan 8.380 nan 0.000 0.433 73 W N 0.133 121.488 121.300 0.092 0.000 3.223 73 W HA 0.456 5.116 4.660 -0.000 0.000 0.389 73 W C 1.171 177.798 176.519 0.181 0.000 1.118 73 W CA -0.438 56.984 57.345 0.129 0.000 1.902 73 W CB -0.909 28.617 29.460 0.110 0.000 1.094 73 W HN 0.069 nan 8.180 nan 0.000 0.666 74 G N 0.789 109.784 108.800 0.325 0.000 2.166 74 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.260 74 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.260 74 G C 0.137 175.085 174.900 0.081 0.000 0.986 74 G CA 0.518 45.750 45.100 0.220 0.000 0.683 74 G HN 0.231 nan 8.290 nan 0.000 0.527 75 L N -0.868 120.429 121.223 0.122 0.000 2.397 75 L HA 0.778 5.118 4.340 -0.000 0.000 0.266 75 L C -0.046 176.812 176.870 -0.020 0.000 1.040 75 L CA -1.034 53.815 54.840 0.015 0.000 0.800 75 L CB 1.159 43.282 42.059 0.106 0.000 1.324 75 L HN 0.074 nan 8.230 nan 0.000 0.469 76 D N 1.016 121.393 120.400 -0.038 0.000 2.440 76 D HA 0.445 5.085 4.640 -0.000 0.000 0.252 76 D C -1.215 175.066 176.300 -0.031 0.000 1.180 76 D CA -0.195 53.790 54.000 -0.025 0.000 0.894 76 D CB 0.721 41.508 40.800 -0.022 0.000 1.111 76 D HN 0.283 nan 8.370 nan 0.000 0.544 77 L N 2.743 123.928 121.223 -0.063 0.000 2.322 77 L HA 0.545 4.885 4.340 -0.000 0.000 0.279 77 L C 0.314 177.049 176.870 -0.225 0.000 1.036 77 L CA -0.706 54.027 54.840 -0.178 0.000 0.807 77 L CB 1.757 43.694 42.059 -0.203 0.000 1.226 77 L HN 0.322 nan 8.230 nan 0.000 0.433 78 Q N 1.323 120.875 119.800 -0.414 0.000 2.484 78 Q HA 0.577 4.917 4.340 -0.000 0.000 0.285 78 Q C -1.839 173.767 176.000 -0.656 0.000 1.097 78 Q CA -0.759 54.831 55.803 -0.354 0.000 0.802 78 Q CB 3.131 31.771 28.738 -0.163 0.000 1.444 78 Q HN 0.343 nan 8.270 nan 0.000 0.429 79 Y N -0.606 119.631 120.300 -0.105 0.000 2.570 79 Y HA 0.869 5.419 4.550 -0.000 0.000 0.345 79 Y C -0.315 175.532 175.900 -0.087 0.000 1.014 79 Y CA -0.785 57.256 58.100 -0.098 0.000 1.063 79 Y CB 2.382 40.818 38.460 -0.039 0.000 1.272 79 Y HN 0.704 nan 8.280 nan 0.000 0.477 80 A N 0.460 123.321 122.820 0.069 0.000 2.599 80 A HA 0.814 5.134 4.320 -0.000 0.000 0.290 80 A C -2.126 175.479 177.584 0.036 0.000 1.101 80 A CA -0.706 51.346 52.037 0.026 0.000 0.674 80 A CB 1.084 20.060 19.000 -0.041 0.000 1.277 80 A HN 0.442 nan 8.150 nan 0.000 0.419 81 V N 0.705 120.635 119.914 0.027 0.000 2.715 81 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 81 V C -0.147 175.957 176.094 0.015 0.000 1.054 81 V CA -0.388 61.931 62.300 0.032 0.000 0.928 81 V CB 1.767 33.611 31.823 0.034 0.000 1.007 81 V HN 0.870 nan 8.190 nan 0.000 0.437 82 Q N 4.933 124.744 119.800 0.019 0.000 2.508 82 Q HA 0.332 4.672 4.340 -0.000 0.000 0.247 82 Q C -1.933 174.078 176.000 0.019 0.000 1.047 82 Q CA -1.737 54.072 55.803 0.011 0.000 0.783 82 Q CB 1.857 30.597 28.738 0.003 0.000 1.172 82 Q HN 0.478 nan 8.270 nan 0.000 0.515 83 P HA -0.143 nan 4.420 nan 0.000 0.217 83 P C -0.100 177.210 177.300 0.017 0.000 1.148 83 P CA 1.033 64.144 63.100 0.018 0.000 0.834 83 P CB 0.308 32.017 31.700 0.014 0.000 0.783 84 S N -2.481 113.228 115.700 0.015 0.000 2.533 84 S HA 0.461 4.931 4.470 -0.000 0.000 0.271 84 S C -3.061 171.546 174.600 0.012 0.000 1.143 84 S CA -1.615 56.594 58.200 0.014 0.000 0.891 84 S CB 1.249 64.456 63.200 0.012 0.000 1.105 84 S HN -0.276 nan 8.310 nan 0.000 0.468 85 P HA 0.303 nan 4.420 nan 0.000 0.249 85 P C -0.707 176.599 177.300 0.010 0.000 1.737 85 P CA -0.077 63.029 63.100 0.011 0.000 1.128 85 P CB -0.347 31.360 31.700 0.010 0.000 1.942 86 D N 1.398 121.804 120.400 0.010 0.000 2.358 86 D HA 0.325 4.965 4.640 -0.000 0.000 0.224 86 D C 1.133 177.440 176.300 0.012 0.000 1.123 86 D CA 0.406 54.412 54.000 0.010 0.000 0.833 86 D CB 0.093 40.898 40.800 0.009 0.000 0.946 86 D HN 0.367 nan 8.370 nan 0.000 0.505 87 G N 0.151 108.960 108.800 0.014 0.000 2.592 87 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.685 87 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.685 87 G C 0.507 175.417 174.900 0.015 0.000 1.278 87 G CA -0.858 44.254 45.100 0.019 0.000 0.822 87 G HN 0.126 nan 8.290 nan 0.000 0.652 88 L N 0.876 122.113 121.223 0.023 0.000 2.127 88 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 88 L C 3.193 180.061 176.870 -0.005 0.000 1.089 88 L CA 2.125 56.971 54.840 0.010 0.000 0.757 88 L CB -0.714 41.365 42.059 0.033 0.000 0.899 88 L HN 0.892 nan 8.230 nan 0.000 0.434 89 A N -0.582 122.260 122.820 0.038 0.000 2.070 89 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 89 A C 2.256 179.895 177.584 0.091 0.000 1.159 89 A CA 1.144 53.249 52.037 0.114 0.000 0.656 89 A CB -0.424 18.626 19.000 0.084 0.000 0.800 89 A HN 0.461 nan 8.150 nan 0.000 0.453 90 Q N -0.765 119.048 119.800 0.021 0.000 2.234 90 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 90 Q C 2.307 178.274 176.000 -0.055 0.000 0.980 90 Q CA 1.011 56.816 55.803 0.003 0.000 0.869 90 Q CB -0.357 28.377 28.738 -0.006 0.000 0.912 90 Q HN 0.732 nan 8.270 nan 0.000 0.436 91 A N 0.172 122.897 122.820 -0.158 0.000 1.958 91 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 91 A C 1.614 178.959 177.584 -0.400 0.000 1.178 91 A CA 1.432 53.275 52.037 -0.324 0.000 0.642 91 A CB -0.846 17.857 19.000 -0.494 0.000 0.816 91 A HN 0.409 nan 8.150 nan 0.000 0.453 92 F N -0.320 119.626 119.950 -0.008 0.000 2.325 92 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 92 F C 2.045 177.847 175.800 0.004 0.000 1.090 92 F CA 0.786 58.783 58.000 -0.004 0.000 1.392 92 F CB -0.250 38.718 39.000 -0.053 0.000 1.053 92 F HN 0.114 nan 8.300 nan 0.000 0.521 93 L N -0.361 120.929 121.223 0.111 0.000 2.007 93 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 93 L C 2.330 179.225 176.870 0.042 0.000 1.073 93 L CA 1.236 56.118 54.840 0.070 0.000 0.744 93 L CB -0.801 41.285 42.059 0.045 0.000 0.898 93 L HN 0.043 nan 8.230 nan 0.000 0.435 94 I N 0.426 121.001 120.570 0.008 0.000 2.300 94 I HA -0.252 3.918 4.170 -0.000 0.000 0.252 94 I C 2.039 178.164 176.117 0.014 0.000 1.119 94 I CA 1.628 62.928 61.300 -0.001 0.000 1.384 94 I CB -0.438 37.543 38.000 -0.032 0.000 1.062 94 I HN 0.314 nan 8.210 nan 0.000 0.426 95 G N -0.927 107.886 108.800 0.021 0.000 3.233 95 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.234 95 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.234 95 G C 1.194 176.202 174.900 0.180 0.000 1.137 95 G CA -0.105 45.051 45.100 0.093 0.000 0.763 95 G HN 0.365 nan 8.290 nan 0.000 0.549 96 E N 1.456 121.734 120.200 0.130 0.000 2.086 96 E HA -0.271 4.079 4.350 -0.000 0.000 0.200 96 E C 2.538 179.198 176.600 0.099 0.000 1.012 96 E CA 1.941 58.412 56.400 0.117 0.000 0.812 96 E CB -0.010 29.739 29.700 0.081 0.000 0.743 96 E HN 0.500 nan 8.360 nan 0.000 0.453 97 S N -0.627 115.133 115.700 0.100 0.000 2.470 97 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 97 S C 1.813 176.466 174.600 0.088 0.000 1.006 97 S CA 0.476 58.722 58.200 0.076 0.000 0.934 97 S CB -0.416 62.824 63.200 0.066 0.000 0.778 97 S HN 0.465 nan 8.310 nan 0.000 0.517 98 F N 2.172 122.128 119.950 0.010 0.000 2.259 98 F HA 0.258 4.784 4.527 -0.000 0.000 0.298 98 F C 1.682 177.490 175.800 0.015 0.000 1.088 98 F CA 0.769 58.771 58.000 0.003 0.000 1.358 98 F CB -0.267 38.726 39.000 -0.013 0.000 1.040 98 F HN 0.146 nan 8.300 nan 0.000 0.505 99 I N 0.290 120.794 120.570 -0.110 0.000 2.353 99 I HA -0.002 4.168 4.170 -0.000 0.000 0.248 99 I C 2.074 178.096 176.117 -0.160 0.000 1.119 99 I CA 0.875 62.064 61.300 -0.186 0.000 1.417 99 I CB -1.187 36.855 38.000 0.070 0.000 1.078 99 I HN 0.440 nan 8.210 nan 0.000 0.421 100 G N 1.394 110.148 108.800 -0.077 0.000 2.596 100 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.295 100 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.295 100 G C 0.373 175.252 174.900 -0.035 0.000 1.240 100 G CA 0.494 45.561 45.100 -0.055 0.000 0.985 100 G HN 0.369 nan 8.290 nan 0.000 0.555 101 N N 2.500 121.177 118.700 -0.038 0.000 2.378 101 N HA 0.223 4.963 4.740 -0.000 0.000 0.243 101 N C -0.399 175.099 175.510 -0.021 0.000 1.137 101 N CA 0.272 53.309 53.050 -0.022 0.000 0.862 101 N CB 0.167 38.643 38.487 -0.019 0.000 1.116 101 N HN 0.447 nan 8.380 nan 0.000 0.499 102 D N 0.056 120.437 120.400 -0.032 0.000 2.440 102 D HA 0.342 4.982 4.640 -0.000 0.000 0.258 102 D C 0.742 177.052 176.300 0.018 0.000 1.092 102 D CA -0.456 53.530 54.000 -0.024 0.000 1.016 102 D CB 1.863 42.622 40.800 -0.068 0.000 1.141 102 D HN -0.075 nan 8.370 nan 0.000 0.552 103 L N 0.430 121.672 121.223 0.033 0.000 2.453 103 L HA 0.279 4.619 4.340 -0.000 0.000 0.261 103 L C 0.859 177.791 176.870 0.102 0.000 1.179 103 L CA 0.154 55.040 54.840 0.076 0.000 0.813 103 L CB 0.703 42.805 42.059 0.072 0.000 1.110 103 L HN 0.451 nan 8.230 nan 0.000 0.466 104 S N 0.589 116.387 115.700 0.165 0.000 2.671 104 S HA 0.937 5.407 4.470 -0.000 0.000 0.277 104 S C -1.076 173.637 174.600 0.189 0.000 1.165 104 S CA -0.527 57.794 58.200 0.202 0.000 0.822 104 S CB 2.139 65.517 63.200 0.295 0.000 1.150 104 S HN 0.842 nan 8.310 nan 0.000 0.479 105 A N 0.152 123.052 122.820 0.134 0.000 2.549 105 A HA 0.837 5.157 4.320 -0.000 0.000 0.297 105 A C -1.791 175.819 177.584 0.042 0.000 1.061 105 A CA -0.674 51.312 52.037 -0.085 0.000 0.690 105 A CB 1.658 20.416 19.000 -0.403 0.000 1.287 105 A HN 1.577 nan 8.150 nan 0.000 0.402 106 L N 1.811 123.068 121.223 0.058 0.000 2.409 106 L HA 0.835 5.175 4.340 -0.000 0.000 0.272 106 L C -1.505 175.456 176.870 0.151 0.000 0.980 106 L CA -0.573 54.364 54.840 0.161 0.000 0.826 106 L CB 1.800 44.076 42.059 0.363 0.000 1.268 106 L HN 0.922 nan 8.230 nan 0.000 0.407 107 V N 6.081 126.055 119.914 0.099 0.000 2.709 107 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 107 V C -0.663 175.521 176.094 0.149 0.000 1.062 107 V CA -0.672 61.702 62.300 0.122 0.000 0.901 107 V CB 2.168 34.045 31.823 0.089 0.000 1.003 107 V HN 0.767 nan 8.190 nan 0.000 0.425 108 L N 5.576 126.920 121.223 0.202 0.000 2.397 108 L HA 0.405 4.745 4.340 -0.000 0.000 0.271 108 L C 1.817 178.776 176.870 0.150 0.000 1.148 108 L CA 0.385 55.331 54.840 0.177 0.000 0.825 108 L CB 0.883 43.076 42.059 0.223 0.000 1.117 108 L HN 0.815 nan 8.230 nan 0.000 0.456 109 G N 0.955 109.821 108.800 0.109 0.000 2.535 109 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 109 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 109 G C 0.653 175.622 174.900 0.115 0.000 1.122 109 G CA 0.646 45.810 45.100 0.106 0.000 0.769 109 G HN 0.875 nan 8.290 nan 0.000 0.549 110 D N -0.989 119.467 120.400 0.093 0.000 2.538 110 D HA 0.056 4.696 4.640 -0.000 0.000 0.231 110 D C -0.053 176.241 176.300 -0.011 0.000 1.229 110 D CA -0.571 53.452 54.000 0.039 0.000 0.828 110 D CB -0.775 40.037 40.800 0.020 0.000 1.035 110 D HN 0.156 nan 8.370 nan 0.000 0.495 111 N N 0.679 119.403 118.700 0.040 0.000 2.430 111 N HA 0.467 5.207 4.740 -0.000 0.000 0.292 111 N C -1.165 174.282 175.510 -0.104 0.000 1.051 111 N CA -0.609 52.418 53.050 -0.039 0.000 0.917 111 N CB 2.316 40.895 38.487 0.153 0.000 1.164 111 N HN 0.103 nan 8.380 nan 0.000 0.484 112 L N 3.031 124.060 121.223 -0.324 0.000 2.410 112 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 112 L C -1.748 174.951 176.870 -0.285 0.000 0.983 112 L CA -0.685 54.044 54.840 -0.184 0.000 0.822 112 L CB 1.207 43.111 42.059 -0.258 0.000 1.285 112 L HN 0.557 nan 8.230 nan 0.000 0.409 113 Y N 4.070 124.410 120.300 0.067 0.000 2.425 113 Y HA 0.554 5.104 4.550 -0.000 0.000 0.344 113 Y C -1.108 174.715 175.900 -0.129 0.000 0.969 113 Y CA -0.553 57.457 58.100 -0.151 0.000 1.052 113 Y CB 2.159 40.370 38.460 -0.414 0.000 1.215 113 Y HN 0.512 nan 8.280 nan 0.000 0.451 114 Y N 1.078 121.325 120.300 -0.089 0.000 2.519 114 Y HA 0.780 5.329 4.550 -0.000 0.000 0.336 114 Y C -0.553 175.438 175.900 0.152 0.000 1.089 114 Y CA -0.631 57.500 58.100 0.052 0.000 1.025 114 Y CB 2.193 40.794 38.460 0.235 0.000 1.318 114 Y HN 0.809 nan 8.280 nan 0.000 0.452 115 G N 2.647 110.887 108.800 -0.934 0.000 2.321 115 G HA2 0.150 4.110 3.960 -0.000 0.000 0.339 115 G HA3 0.150 4.110 3.960 -0.000 0.000 0.339 115 G C -2.184 172.622 174.900 -0.156 0.000 1.518 115 G CA -1.163 43.598 45.100 -0.564 0.000 0.994 115 G HN 1.051 nan 8.290 nan 0.000 0.668 116 H N 0.895 119.820 119.070 -0.241 0.000 3.004 116 H HA 0.387 4.943 4.556 -0.000 0.000 0.316 116 H C 0.991 176.365 175.328 0.077 0.000 1.014 116 H CA 1.812 57.808 56.048 -0.087 0.000 1.454 116 H CB 0.556 30.240 29.762 -0.131 0.000 1.472 116 H HN 0.658 nan 8.280 nan 0.000 0.571 117 D N 3.157 123.200 120.400 -0.595 0.000 3.012 117 D HA -0.277 4.363 4.640 -0.000 0.000 0.222 117 D C 0.950 177.311 176.300 0.103 0.000 1.167 117 D CA 0.875 54.714 54.000 -0.268 0.000 0.854 117 D CB -1.586 39.034 40.800 -0.299 0.000 1.107 117 D HN 0.514 nan 8.370 nan 0.000 0.421 118 F N 0.505 120.485 119.950 0.050 0.000 2.236 118 F HA -0.184 4.343 4.527 -0.000 0.000 0.302 118 F C 2.133 177.929 175.800 -0.005 0.000 1.073 118 F CA 2.458 60.464 58.000 0.011 0.000 1.336 118 F CB -0.456 38.545 39.000 0.002 0.000 1.040 118 F HN 0.462 nan 8.300 nan 0.000 0.507 119 H N -1.567 117.418 119.070 -0.143 0.000 2.548 119 H HA 0.046 4.602 4.556 -0.000 0.000 0.268 119 H C 1.714 176.924 175.328 -0.197 0.000 0.975 119 H CA 0.994 56.904 56.048 -0.230 0.000 1.195 119 H CB 0.204 29.893 29.762 -0.121 0.000 1.397 119 H HN 0.194 nan 8.280 nan 0.000 0.572 120 E N 0.443 120.655 120.200 0.021 0.000 2.102 120 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 120 E C 2.005 178.522 176.600 -0.140 0.000 0.971 120 E CA 0.560 56.924 56.400 -0.060 0.000 0.821 120 E CB -0.157 29.551 29.700 0.013 0.000 0.777 120 E HN 0.343 nan 8.360 nan 0.000 0.460 121 L N 0.565 121.712 121.223 -0.128 0.000 2.013 121 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 121 L C 1.913 178.634 176.870 -0.248 0.000 1.073 121 L CA 1.666 56.417 54.840 -0.148 0.000 0.753 121 L CB -0.401 41.551 42.059 -0.178 0.000 0.890 121 L HN 0.162 nan 8.230 nan 0.000 0.432 122 L N -0.966 119.976 121.223 -0.469 0.000 2.046 122 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 122 L C 2.559 179.190 176.870 -0.398 0.000 1.077 122 L CA 1.269 55.834 54.840 -0.458 0.000 0.747 122 L CB -1.462 40.257 42.059 -0.567 0.000 0.896 122 L HN 0.489 nan 8.230 nan 0.000 0.432 123 G N -0.592 107.992 108.800 -0.361 0.000 2.469 123 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.219 123 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.219 123 G C 1.688 176.434 174.900 -0.258 0.000 1.150 123 G CA 1.087 46.007 45.100 -0.300 0.000 0.763 123 G HN 0.383 nan 8.290 nan 0.000 0.561 124 S N 1.256 116.822 115.700 -0.224 0.000 2.365 124 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 124 S C 2.825 177.256 174.600 -0.281 0.000 1.037 124 S CA 1.685 59.767 58.200 -0.197 0.000 1.060 124 S CB -0.740 62.371 63.200 -0.149 0.000 0.974 124 S HN 0.653 nan 8.310 nan 0.000 0.427 125 A N 0.741 123.311 122.820 -0.415 0.000 1.908 125 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 125 A C 2.319 179.489 177.584 -0.690 0.000 1.181 125 A CA 2.007 53.658 52.037 -0.643 0.000 0.627 125 A CB -1.027 17.372 19.000 -1.002 0.000 0.818 125 A HN 0.443 nan 8.150 nan 0.000 0.445 126 S N -0.962 114.322 115.700 -0.694 0.000 2.402 126 S HA -0.153 4.316 4.470 -0.000 0.000 0.229 126 S C 1.955 176.466 174.600 -0.147 0.000 1.021 126 S CA 1.459 59.465 58.200 -0.323 0.000 0.974 126 S CB -0.261 62.848 63.200 -0.152 0.000 0.800 126 S HN 0.698 nan 8.310 nan 0.000 0.484 127 Q N 0.189 119.888 119.800 -0.169 0.000 2.444 127 Q HA 0.151 4.491 4.340 -0.000 0.000 0.206 127 Q C 0.294 176.239 176.000 -0.093 0.000 0.948 127 Q CA 0.184 55.925 55.803 -0.104 0.000 0.946 127 Q CB 0.291 28.969 28.738 -0.099 0.000 1.027 127 Q HN 0.366 nan 8.270 nan 0.000 0.513 128 R N 0.551 120.977 120.500 -0.123 0.000 2.582 128 R HA 0.109 4.449 4.340 -0.000 0.000 0.271 128 R C 0.278 176.546 176.300 -0.053 0.000 1.078 128 R CA 0.391 56.435 56.100 -0.094 0.000 1.127 128 R CB 0.477 30.703 30.300 -0.122 0.000 1.038 128 R HN 0.200 nan 8.270 nan 0.000 0.500 129 Q N 0.071 119.853 119.800 -0.031 0.000 2.115 129 Q HA 0.140 4.480 4.340 -0.000 0.000 0.249 129 Q C -0.520 175.486 176.000 0.009 0.000 0.830 129 Q CA -0.101 55.699 55.803 -0.006 0.000 1.104 129 Q CB 1.683 30.417 28.738 -0.007 0.000 1.207 129 Q HN 0.564 nan 8.270 nan 0.000 0.464 130 T N -1.526 113.032 114.554 0.008 0.000 2.886 130 T HA 0.579 4.929 4.350 -0.000 0.000 0.330 130 T C -0.234 174.489 174.700 0.039 0.000 1.488 130 T CA 0.449 62.570 62.100 0.035 0.000 1.054 130 T CB 1.362 70.245 68.868 0.025 0.000 1.348 130 T HN 0.505 nan 8.240 nan 0.000 0.489 131 G N 1.417 110.285 108.800 0.114 0.000 2.698 131 G HA2 0.401 4.361 3.960 -0.000 0.000 0.233 131 G HA3 0.401 4.361 3.960 -0.000 0.000 0.233 131 G C -0.124 174.704 174.900 -0.120 0.000 1.352 131 G CA -0.193 44.978 45.100 0.118 0.000 0.879 131 G HN 1.831 nan 8.290 nan 0.000 0.567 132 A N -0.978 121.622 122.820 -0.366 0.000 2.413 132 A HA 0.946 5.266 4.320 -0.000 0.000 0.307 132 A C 0.011 177.385 177.584 -0.350 0.000 1.087 132 A CA 0.628 52.346 52.037 -0.533 0.000 0.750 132 A CB 1.821 20.209 19.000 -1.020 0.000 1.296 132 A HN 1.979 nan 8.150 nan 0.000 0.423 133 S N -0.187 115.309 115.700 -0.341 0.000 2.513 133 S HA 0.772 5.242 4.470 -0.000 0.000 0.299 133 S C -0.282 174.099 174.600 -0.366 0.000 1.087 133 S CA -0.384 57.607 58.200 -0.349 0.000 1.012 133 S CB 1.524 64.470 63.200 -0.423 0.000 1.044 133 S HN 1.739 nan 8.310 nan 0.000 0.485 134 V N -0.759 118.896 119.914 -0.431 0.000 3.160 134 V HA 0.825 4.945 4.120 -0.000 0.000 0.310 134 V C -1.613 174.133 176.094 -0.581 0.000 1.181 134 V CA -1.136 60.939 62.300 -0.374 0.000 1.047 134 V CB 1.255 33.029 31.823 -0.081 0.000 1.068 134 V HN 0.728 nan 8.190 nan 0.000 0.441 135 F N 0.450 120.329 119.950 -0.118 0.000 2.538 135 F HA 0.929 5.455 4.527 -0.000 0.000 0.325 135 F C 0.478 176.247 175.800 -0.051 0.000 1.066 135 F CA -0.306 57.638 58.000 -0.093 0.000 0.946 135 F CB 2.246 41.149 39.000 -0.161 0.000 1.199 135 F HN 0.920 nan 8.300 nan 0.000 0.473 136 A N 2.057 125.037 122.820 0.267 0.000 2.356 136 A HA 0.691 5.011 4.320 -0.000 0.000 0.310 136 A C -2.288 175.581 177.584 0.475 0.000 1.075 136 A CA -0.578 51.646 52.037 0.311 0.000 0.746 136 A CB 0.834 20.052 19.000 0.363 0.000 1.221 136 A HN 0.718 nan 8.150 nan 0.000 0.443 137 Y N 2.909 123.392 120.300 0.305 0.000 2.329 137 Y HA 0.336 4.886 4.550 -0.000 0.000 0.328 137 Y C 0.076 176.123 175.900 0.245 0.000 0.992 137 Y CA -0.581 57.705 58.100 0.309 0.000 1.151 137 Y CB 0.983 39.531 38.460 0.146 0.000 1.150 137 Y HN 0.830 nan 8.280 nan 0.000 0.450 138 H N 5.676 124.551 119.070 -0.325 0.000 3.070 138 H HA 0.388 4.944 4.556 -0.000 0.000 0.313 138 H C -0.723 174.393 175.328 -0.354 0.000 0.997 138 H CA 1.253 56.892 56.048 -0.680 0.000 1.438 138 H CB 0.335 29.692 29.762 -0.676 0.000 1.455 138 H HN 0.612 nan 8.280 nan 0.000 0.575 139 V N 3.172 123.001 119.914 -0.141 0.000 3.181 139 V HA 0.195 4.315 4.120 -0.000 0.000 0.308 139 V C 0.719 176.842 176.094 0.049 0.000 1.214 139 V CA -0.985 61.370 62.300 0.092 0.000 1.053 139 V CB 1.644 33.590 31.823 0.205 0.000 1.069 139 V HN 0.593 nan 8.190 nan 0.000 0.441 140 L N 0.139 121.422 121.223 0.100 0.000 2.179 140 L HA 0.348 4.688 4.340 -0.000 0.000 0.208 140 L C 0.752 177.657 176.870 0.059 0.000 1.096 140 L CA 1.867 56.750 54.840 0.073 0.000 0.779 140 L CB -0.194 41.905 42.059 0.067 0.000 0.922 140 L HN 0.861 nan 8.230 nan 0.000 0.443 141 D N 0.087 120.546 120.400 0.099 0.000 2.502 141 D HA 0.221 4.861 4.640 -0.000 0.000 0.301 141 D C -1.835 174.560 176.300 0.158 0.000 1.202 141 D CA -1.146 52.908 54.000 0.090 0.000 0.878 141 D CB 0.904 41.737 40.800 0.056 0.000 1.062 141 D HN 0.189 nan 8.370 nan 0.000 0.499 142 P HA -0.183 nan 4.420 nan 0.000 0.219 142 P C 1.372 178.772 177.300 0.166 0.000 1.146 142 P CA 0.942 64.172 63.100 0.217 0.000 0.808 142 P CB 0.416 32.178 31.700 0.102 0.000 0.779 143 E N 1.210 121.453 120.200 0.070 0.000 2.273 143 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 143 E C 1.740 178.322 176.600 -0.031 0.000 1.002 143 E CA 1.101 57.516 56.400 0.024 0.000 0.828 143 E CB -0.872 28.830 29.700 0.003 0.000 0.747 143 E HN 0.326 nan 8.360 nan 0.000 0.491 144 R N -0.682 119.740 120.500 -0.130 0.000 2.275 144 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 144 R C 0.157 176.150 176.300 -0.511 0.000 0.989 144 R CA 0.441 56.306 56.100 -0.391 0.000 1.016 144 R CB 0.180 30.097 30.300 -0.638 0.000 0.918 144 R HN 0.213 nan 8.270 nan 0.000 0.473 145 Y N -1.622 118.744 120.300 0.110 0.000 2.665 145 Y HA 0.433 4.983 4.550 -0.000 0.000 0.336 145 Y C 0.816 176.796 175.900 0.134 0.000 1.085 145 Y CA -1.415 56.778 58.100 0.156 0.000 1.096 145 Y CB 0.761 39.364 38.460 0.238 0.000 1.301 145 Y HN -0.143 nan 8.280 nan 0.000 0.493 146 G N 0.689 109.707 108.800 0.363 0.000 2.365 146 G HA2 0.423 4.383 3.960 -0.000 0.000 0.249 146 G HA3 0.423 4.383 3.960 -0.000 0.000 0.249 146 G C -1.117 173.914 174.900 0.219 0.000 1.288 146 G CA -0.107 45.134 45.100 0.235 0.000 0.887 146 G HN 0.329 nan 8.290 nan 0.000 0.524 147 V N 2.785 122.789 119.914 0.150 0.000 2.555 147 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 147 V C -0.108 176.019 176.094 0.056 0.000 1.038 147 V CA -0.841 61.534 62.300 0.125 0.000 0.887 147 V CB 1.762 33.650 31.823 0.108 0.000 0.991 147 V HN 0.646 nan 8.190 nan 0.000 0.434 148 V N 4.199 124.125 119.914 0.020 0.000 2.604 148 V HA 0.643 4.763 4.120 -0.000 0.000 0.305 148 V C -0.461 175.467 176.094 -0.276 0.000 1.043 148 V CA -0.258 61.953 62.300 -0.149 0.000 0.888 148 V CB 1.778 33.456 31.823 -0.243 0.000 0.995 148 V HN 1.044 nan 8.190 nan 0.000 0.429 149 E N 5.015 125.022 120.200 -0.321 0.000 2.179 149 E HA 0.531 4.881 4.350 -0.000 0.000 0.275 149 E C -1.635 174.709 176.600 -0.426 0.000 0.945 149 E CA -0.566 55.683 56.400 -0.252 0.000 0.792 149 E CB 1.392 31.044 29.700 -0.081 0.000 1.125 149 E HN 0.630 nan 8.360 nan 0.000 0.397 150 F N 2.018 121.978 119.950 0.017 0.000 2.541 150 F HA 0.272 4.799 4.527 -0.000 0.000 0.331 150 F C 0.606 176.409 175.800 0.004 0.000 1.057 150 F CA -0.762 57.231 58.000 -0.011 0.000 0.975 150 F CB 0.998 39.966 39.000 -0.054 0.000 1.246 150 F HN 0.480 nan 8.300 nan 0.000 0.484 151 D N -0.522 120.000 120.400 0.203 0.000 2.529 151 D HA 0.110 4.749 4.640 -0.000 0.000 0.273 151 D C 0.592 176.955 176.300 0.105 0.000 1.197 151 D CA -0.521 53.549 54.000 0.118 0.000 1.070 151 D CB 0.265 41.110 40.800 0.075 0.000 1.134 151 D HN 0.426 nan 8.370 nan 0.000 0.590 152 Q N -0.633 119.207 119.800 0.067 0.000 2.439 152 Q HA 0.025 4.364 4.340 -0.000 0.000 0.211 152 Q C 1.400 177.417 176.000 0.029 0.000 0.978 152 Q CA 1.319 57.149 55.803 0.045 0.000 0.897 152 Q CB -0.489 28.270 28.738 0.035 0.000 0.956 152 Q HN 0.718 nan 8.270 nan 0.000 0.483 153 G N -0.369 108.453 108.800 0.036 0.000 3.277 153 G HA2 0.363 4.323 3.960 -0.000 0.000 0.243 153 G HA3 0.363 4.323 3.960 -0.000 0.000 0.243 153 G C 0.881 175.788 174.900 0.012 0.000 1.107 153 G CA 0.112 45.223 45.100 0.020 0.000 0.771 153 G HN 0.445 nan 8.290 nan 0.000 0.544 154 G N 0.278 109.087 108.800 0.015 0.000 2.179 154 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 154 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 154 G C 0.395 175.348 174.900 0.090 0.000 0.977 154 G CA 0.637 45.709 45.100 -0.046 0.000 0.641 154 G HN 0.847 nan 8.290 nan 0.000 0.533 155 K N 0.708 121.199 120.400 0.152 0.000 2.172 155 K HA 0.754 5.074 4.320 -0.000 0.000 0.276 155 K C 0.671 177.398 176.600 0.213 0.000 1.013 155 K CA -0.066 56.323 56.287 0.170 0.000 0.913 155 K CB 1.104 33.653 32.500 0.082 0.000 1.055 155 K HN 0.703 nan 8.250 nan 0.000 0.461 156 A N 4.672 127.579 122.820 0.144 0.000 2.477 156 A HA 0.263 4.583 4.320 -0.000 0.000 0.246 156 A C 0.769 178.317 177.584 -0.059 0.000 1.078 156 A CA -0.325 51.662 52.037 -0.082 0.000 0.770 156 A CB -0.440 18.483 19.000 -0.129 0.000 1.011 156 A HN 0.957 nan 8.150 nan 0.000 0.494 157 I N -0.464 120.045 120.570 -0.102 0.000 4.442 157 I HA 0.316 4.486 4.170 -0.000 0.000 0.331 157 I C 0.154 176.238 176.117 -0.055 0.000 1.364 157 I CA 0.355 61.626 61.300 -0.049 0.000 1.207 157 I CB -0.037 37.953 38.000 -0.017 0.000 1.298 157 I HN 0.569 nan 8.210 nan 0.000 0.463 158 S N 0.807 116.452 115.700 -0.091 0.000 2.587 158 S HA 0.740 5.210 4.470 -0.000 0.000 0.269 158 S C -1.363 173.197 174.600 -0.068 0.000 1.154 158 S CA -0.742 57.423 58.200 -0.059 0.000 0.824 158 S CB 2.196 65.375 63.200 -0.035 0.000 1.118 158 S HN 0.215 nan 8.310 nan 0.000 0.462 159 L N 0.858 122.066 121.223 -0.025 0.000 2.470 159 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 159 L C -1.028 175.853 176.870 0.019 0.000 0.964 159 L CA -0.373 54.465 54.840 -0.003 0.000 0.839 159 L CB 2.163 44.232 42.059 0.017 0.000 1.276 159 L HN 0.834 nan 8.230 nan 0.000 0.403 160 E N 1.826 122.046 120.200 0.034 0.000 2.272 160 E HA 0.334 4.684 4.350 -0.000 0.000 0.269 160 E C -1.375 175.264 176.600 0.065 0.000 0.877 160 E CA -0.873 55.552 56.400 0.042 0.000 0.755 160 E CB 3.164 32.884 29.700 0.034 0.000 1.192 160 E HN 0.353 nan 8.360 nan 0.000 0.422 161 E N 2.361 122.599 120.200 0.062 0.000 2.229 161 E HA 0.107 4.457 4.350 -0.000 0.000 0.283 161 E C -0.979 175.659 176.600 0.063 0.000 1.030 161 E CA -0.336 56.111 56.400 0.078 0.000 0.836 161 E CB 0.481 30.223 29.700 0.068 0.000 1.068 161 E HN 0.373 nan 8.360 nan 0.000 0.401 162 K N 3.660 124.103 120.400 0.072 0.000 3.540 162 K HA -0.153 4.167 4.320 -0.000 0.000 0.274 162 K C -2.201 174.417 176.600 0.029 0.000 0.890 162 K CA 0.576 56.886 56.287 0.038 0.000 0.701 162 K CB -1.167 31.341 32.500 0.014 0.000 1.523 162 K HN 0.531 nan 8.250 nan 0.000 0.450 163 P HA -0.007 nan 4.420 nan 0.000 0.279 163 P C 0.938 178.251 177.300 0.021 0.000 1.239 163 P CA -0.212 62.905 63.100 0.029 0.000 0.789 163 P CB 0.816 32.538 31.700 0.036 0.000 0.933 164 L N 1.144 122.376 121.223 0.016 0.000 2.141 164 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 164 L C 0.935 177.814 176.870 0.015 0.000 1.094 164 L CA 1.623 56.471 54.840 0.012 0.000 0.763 164 L CB -0.432 41.632 42.059 0.009 0.000 0.908 164 L HN 0.466 nan 8.230 nan 0.000 0.437 165 E N 0.204 120.416 120.200 0.019 0.000 2.795 165 E HA 0.263 4.613 4.350 -0.000 0.000 0.226 165 E C -2.292 174.324 176.600 0.027 0.000 1.088 165 E CA -1.801 54.612 56.400 0.021 0.000 0.812 165 E CB 1.006 30.717 29.700 0.019 0.000 1.328 165 E HN 0.062 nan 8.360 nan 0.000 0.410 166 P HA -0.012 nan 4.420 nan 0.000 0.265 166 P C 0.156 177.479 177.300 0.039 0.000 1.193 166 P CA 0.049 63.173 63.100 0.039 0.000 0.765 166 P CB 0.789 32.514 31.700 0.042 0.000 0.823 167 K N 0.478 120.903 120.400 0.041 0.000 2.459 167 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 167 K C 0.784 177.425 176.600 0.068 0.000 1.030 167 K CA 0.351 56.665 56.287 0.045 0.000 1.026 167 K CB 0.087 32.608 32.500 0.034 0.000 0.809 167 K HN 0.624 nan 8.250 nan 0.000 0.504 168 S N -1.241 114.504 115.700 0.074 0.000 2.672 168 S HA 0.254 4.724 4.470 -0.000 0.000 0.271 168 S C -0.577 174.039 174.600 0.026 0.000 1.171 168 S CA -1.053 57.209 58.200 0.104 0.000 0.817 168 S CB 0.790 64.129 63.200 0.233 0.000 1.150 168 S HN -0.055 nan 8.310 nan 0.000 0.478 169 N N 0.008 118.648 118.700 -0.100 0.000 2.276 169 N HA 0.209 4.949 4.740 -0.000 0.000 0.212 169 N C -1.385 173.799 175.510 -0.543 0.000 1.127 169 N CA 0.239 53.051 53.050 -0.398 0.000 0.834 169 N CB -0.160 37.834 38.487 -0.822 0.000 1.014 169 N HN 0.529 nan 8.380 nan 0.000 0.491 170 Y N 0.829 121.117 120.300 -0.019 0.000 2.385 170 Y HA 0.463 5.013 4.550 -0.000 0.000 0.341 170 Y C 0.496 176.460 175.900 0.107 0.000 0.965 170 Y CA -0.815 57.339 58.100 0.089 0.000 1.180 170 Y CB 1.046 39.664 38.460 0.265 0.000 1.139 170 Y HN -0.062 nan 8.280 nan 0.000 0.502 171 A N 2.977 125.931 122.820 0.223 0.000 2.293 171 A HA 0.710 5.030 4.320 -0.000 0.000 0.302 171 A C -0.844 176.801 177.584 0.102 0.000 1.119 171 A CA -0.676 51.470 52.037 0.183 0.000 0.823 171 A CB 0.667 19.747 19.000 0.133 0.000 1.097 171 A HN 0.504 nan 8.150 nan 0.000 0.491 172 V N 2.658 122.616 119.914 0.074 0.000 2.364 172 V HA 0.340 4.460 4.120 -0.000 0.000 0.272 172 V C 1.044 177.036 176.094 -0.170 0.000 1.036 172 V CA 0.029 62.334 62.300 0.009 0.000 0.880 172 V CB 0.600 32.501 31.823 0.130 0.000 0.991 172 V HN 1.132 nan 8.190 nan 0.000 0.460 173 T N 1.966 116.213 114.554 -0.511 0.000 2.698 173 T HA 0.275 4.625 4.350 -0.000 0.000 0.295 173 T C 1.063 175.534 174.700 -0.382 0.000 1.007 173 T CA 0.139 61.720 62.100 -0.864 0.000 0.980 173 T CB 1.027 69.010 68.868 -1.475 0.000 1.036 173 T HN 0.795 nan 8.240 nan 0.000 0.526 174 G N 0.255 108.989 108.800 -0.109 0.000 3.709 174 G HA2 0.448 4.408 3.960 -0.000 0.000 0.272 174 G HA3 0.448 4.408 3.960 -0.000 0.000 0.272 174 G C -0.533 174.255 174.900 -0.188 0.000 1.259 174 G CA -0.369 44.717 45.100 -0.023 0.000 1.512 174 G HN 0.688 nan 8.290 nan 0.000 0.625 175 L N 0.279 121.131 121.223 -0.619 0.000 2.406 175 L HA 0.747 5.087 4.340 -0.000 0.000 0.272 175 L C -1.866 174.574 176.870 -0.716 0.000 0.980 175 L CA -1.661 52.928 54.840 -0.418 0.000 0.831 175 L CB 1.253 43.183 42.059 -0.216 0.000 1.253 175 L HN 0.146 nan 8.230 nan 0.000 0.406 176 Y N 4.451 124.647 120.300 -0.173 0.000 2.457 176 Y HA 0.630 5.180 4.550 -0.000 0.000 0.343 176 Y C -0.999 174.524 175.900 -0.628 0.000 0.994 176 Y CA -0.702 57.215 58.100 -0.303 0.000 1.031 176 Y CB 1.801 40.156 38.460 -0.175 0.000 1.246 176 Y HN 0.386 nan 8.280 nan 0.000 0.449 177 F N 2.587 122.283 119.950 -0.423 0.000 2.436 177 F HA 0.604 5.131 4.527 -0.000 0.000 0.340 177 F C -0.740 174.653 175.800 -0.678 0.000 1.113 177 F CA -1.173 56.598 58.000 -0.383 0.000 1.022 177 F CB 0.970 39.822 39.000 -0.247 0.000 1.128 177 F HN 0.357 nan 8.300 nan 0.000 0.466 178 Y N 0.988 121.329 120.300 0.068 0.000 2.512 178 Y HA 0.325 4.875 4.550 -0.000 0.000 0.348 178 Y C -0.074 175.839 175.900 0.021 0.000 0.990 178 Y CA -1.380 56.691 58.100 -0.049 0.000 1.033 178 Y CB 1.599 39.999 38.460 -0.100 0.000 1.259 178 Y HN 0.600 nan 8.280 nan 0.000 0.461 179 D N -0.230 120.298 120.400 0.213 0.000 2.496 179 D HA 0.077 4.717 4.640 -0.000 0.000 0.283 179 D C 0.338 176.725 176.300 0.144 0.000 1.214 179 D CA -0.241 53.853 54.000 0.157 0.000 1.089 179 D CB 0.336 41.223 40.800 0.145 0.000 1.141 179 D HN 0.605 nan 8.370 nan 0.000 0.580 180 Q N -1.372 118.484 119.800 0.092 0.000 2.472 180 Q HA -0.012 4.328 4.340 -0.000 0.000 0.208 180 Q C 1.658 177.673 176.000 0.024 0.000 0.958 180 Q CA 0.602 56.435 55.803 0.051 0.000 0.932 180 Q CB -0.022 28.732 28.738 0.026 0.000 1.007 180 Q HN 0.452 nan 8.270 nan 0.000 0.508 181 Q N -0.596 119.228 119.800 0.041 0.000 2.472 181 Q HA -0.033 4.307 4.340 -0.000 0.000 0.208 181 Q C 1.932 177.857 176.000 -0.125 0.000 0.958 181 Q CA 0.368 56.136 55.803 -0.058 0.000 0.932 181 Q CB 0.159 28.812 28.738 -0.141 0.000 1.007 181 Q HN 0.198 nan 8.270 nan 0.000 0.508 182 V N 0.165 120.019 119.914 -0.101 0.000 2.261 182 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 182 V C 2.071 177.974 176.094 -0.319 0.000 1.047 182 V CA 1.600 63.693 62.300 -0.345 0.000 1.015 182 V CB -0.214 31.157 31.823 -0.754 0.000 0.642 182 V HN 0.219 nan 8.190 nan 0.000 0.446 183 V N 0.635 120.447 119.914 -0.171 0.000 2.231 183 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 183 V C 2.390 178.442 176.094 -0.069 0.000 1.058 183 V CA 2.727 64.994 62.300 -0.055 0.000 1.022 183 V CB -0.902 30.928 31.823 0.011 0.000 0.640 183 V HN 0.633 nan 8.190 nan 0.000 0.445 184 D N -0.479 119.874 120.400 -0.079 0.000 2.117 184 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 184 D C 2.046 178.284 176.300 -0.103 0.000 0.987 184 D CA 1.366 55.321 54.000 -0.075 0.000 0.829 184 D CB -0.272 40.483 40.800 -0.075 0.000 0.961 184 D HN 0.436 nan 8.370 nan 0.000 0.460 185 I N 1.202 121.677 120.570 -0.159 0.000 2.208 185 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 185 I C 2.453 178.490 176.117 -0.133 0.000 1.097 185 I CA 1.209 62.403 61.300 -0.177 0.000 1.363 185 I CB -0.151 37.691 38.000 -0.263 0.000 1.051 185 I HN -0.067 nan 8.210 nan 0.000 0.413 186 A N 0.514 123.253 122.820 -0.136 0.000 1.933 186 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 186 A C 2.334 179.900 177.584 -0.030 0.000 1.175 186 A CA 1.391 53.387 52.037 -0.067 0.000 0.628 186 A CB -0.576 18.420 19.000 -0.006 0.000 0.814 186 A HN 0.327 nan 8.150 nan 0.000 0.444 187 R N -0.228 120.254 120.500 -0.031 0.000 2.200 187 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 187 R C 0.282 176.569 176.300 -0.023 0.000 1.127 187 R CA 1.309 57.399 56.100 -0.017 0.000 0.989 187 R CB -0.180 30.110 30.300 -0.018 0.000 0.869 187 R HN 0.460 nan 8.270 nan 0.000 0.459 188 D N 0.047 120.424 120.400 -0.037 0.000 2.340 188 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 188 D C 0.224 176.507 176.300 -0.029 0.000 1.081 188 D CA 0.203 54.183 54.000 -0.034 0.000 0.842 188 D CB 0.229 41.003 40.800 -0.044 0.000 0.934 188 D HN 0.121 nan 8.370 nan 0.000 0.511 189 L N 0.791 121.999 121.223 -0.025 0.000 2.436 189 L HA 0.211 4.550 4.340 -0.000 0.000 0.265 189 L C 0.787 177.651 176.870 -0.010 0.000 1.168 189 L CA -0.183 54.646 54.840 -0.019 0.000 0.815 189 L CB 0.717 42.767 42.059 -0.015 0.000 1.109 189 L HN -0.365 nan 8.230 nan 0.000 0.462 190 K N 1.859 122.254 120.400 -0.008 0.000 2.259 190 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 190 K C -2.398 174.202 176.600 0.000 0.000 0.936 190 K CA -2.040 54.244 56.287 -0.004 0.000 0.810 190 K CB 1.442 33.939 32.500 -0.004 0.000 1.143 190 K HN 0.194 nan 8.250 nan 0.000 0.427 191 P HA -0.045 nan 4.420 nan 0.000 0.266 191 P C 0.062 177.365 177.300 0.005 0.000 1.193 191 P CA 0.123 63.226 63.100 0.005 0.000 0.770 191 P CB 0.456 32.159 31.700 0.005 0.000 0.836 192 S N 3.063 118.767 115.700 0.008 0.000 2.641 192 S HA 0.291 4.761 4.470 -0.000 0.000 0.261 192 S C -1.637 172.967 174.600 0.007 0.000 1.257 192 S CA -0.848 57.357 58.200 0.009 0.000 0.983 192 S CB -0.157 63.051 63.200 0.012 0.000 0.990 192 S HN 0.218 nan 8.310 nan 0.000 0.572 193 P HA -0.080 nan 4.420 nan 0.000 0.214 193 P C 1.494 178.798 177.300 0.006 0.000 1.162 193 P CA 1.147 64.250 63.100 0.006 0.000 0.879 193 P CB -0.122 31.581 31.700 0.006 0.000 0.786 194 R N 0.263 120.768 120.500 0.007 0.000 2.417 194 R HA -0.075 4.265 4.340 -0.000 0.000 0.220 194 R C 0.746 177.050 176.300 0.007 0.000 1.128 194 R CA 0.996 57.101 56.100 0.007 0.000 1.048 194 R CB -1.377 28.928 30.300 0.009 0.000 0.835 194 R HN 0.233 nan 8.270 nan 0.000 0.483 195 G N 0.754 109.559 108.800 0.007 0.000 2.295 195 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.287 195 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.287 195 G C -0.709 174.196 174.900 0.009 0.000 1.055 195 G CA 0.663 45.767 45.100 0.007 0.000 0.922 195 G HN 0.584 nan 8.290 nan 0.000 0.503 196 E N -1.177 119.030 120.200 0.011 0.000 2.369 196 E HA 0.561 4.911 4.350 -0.000 0.000 0.270 196 E C -0.141 176.468 176.600 0.014 0.000 0.909 196 E CA -1.205 55.203 56.400 0.013 0.000 0.775 196 E CB 1.642 31.353 29.700 0.017 0.000 1.270 196 E HN 0.150 nan 8.360 nan 0.000 0.445 197 L N 2.640 123.872 121.223 0.015 0.000 2.295 197 L HA 0.176 4.516 4.340 -0.000 0.000 0.288 197 L C 0.049 176.931 176.870 0.021 0.000 1.079 197 L CA -0.300 54.550 54.840 0.016 0.000 0.830 197 L CB 0.066 42.136 42.059 0.019 0.000 1.200 197 L HN 0.266 nan 8.230 nan 0.000 0.438 198 E N 3.215 123.426 120.200 0.019 0.000 2.200 198 E HA 0.052 4.402 4.350 -0.000 0.000 0.283 198 E C 0.878 177.485 176.600 0.012 0.000 1.015 198 E CA -0.462 55.952 56.400 0.022 0.000 0.819 198 E CB 2.365 32.081 29.700 0.026 0.000 1.081 198 E HN 0.450 nan 8.360 nan 0.000 0.397 199 I N 3.228 123.797 120.570 -0.001 0.000 2.315 199 I HA -0.288 3.881 4.170 -0.000 0.000 0.251 199 I C 1.868 177.971 176.117 -0.023 0.000 1.125 199 I CA 1.773 63.038 61.300 -0.060 0.000 1.392 199 I CB -0.228 37.651 38.000 -0.202 0.000 1.065 199 I HN 0.479 nan 8.210 nan 0.000 0.424 200 T N 0.323 114.892 114.554 0.026 0.000 2.720 200 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 200 T C 1.555 176.281 174.700 0.043 0.000 1.037 200 T CA 1.714 63.848 62.100 0.056 0.000 1.144 200 T CB -0.363 68.548 68.868 0.072 0.000 0.864 200 T HN 0.379 nan 8.240 nan 0.000 0.444 201 D N 0.773 121.188 120.400 0.025 0.000 2.123 201 D HA -0.065 4.575 4.640 -0.000 0.000 0.196 201 D C 2.276 178.582 176.300 0.010 0.000 0.992 201 D CA 0.638 54.646 54.000 0.014 0.000 0.833 201 D CB -0.660 40.141 40.800 0.002 0.000 0.954 201 D HN 0.196 nan 8.370 nan 0.000 0.455 202 V N 1.771 121.681 119.914 -0.006 0.000 2.287 202 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 202 V C 2.059 178.224 176.094 0.119 0.000 1.053 202 V CA 1.656 63.942 62.300 -0.022 0.000 1.027 202 V CB -0.487 31.256 31.823 -0.133 0.000 0.646 202 V HN 0.167 nan 8.190 nan 0.000 0.447 203 N N -0.040 118.743 118.700 0.138 0.000 2.149 203 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 203 N C 1.964 177.574 175.510 0.167 0.000 1.019 203 N CA 1.342 54.511 53.050 0.199 0.000 0.857 203 N CB -0.469 38.112 38.487 0.155 0.000 0.997 203 N HN 0.425 nan 8.380 nan 0.000 0.426 204 R N 0.664 121.222 120.500 0.097 0.000 2.115 204 R HA 0.042 4.382 4.340 -0.000 0.000 0.230 204 R C 1.920 178.250 176.300 0.049 0.000 1.111 204 R CA 0.992 57.129 56.100 0.061 0.000 0.976 204 R CB -0.080 30.240 30.300 0.034 0.000 0.870 204 R HN 0.181 nan 8.270 nan 0.000 0.445 205 A N 0.109 122.950 122.820 0.036 0.000 1.858 205 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 205 A C 1.861 179.439 177.584 -0.011 0.000 1.190 205 A CA 1.238 53.257 52.037 -0.030 0.000 0.617 205 A CB -0.906 18.030 19.000 -0.108 0.000 0.827 205 A HN 0.439 nan 8.150 nan 0.000 0.443 206 Y N -0.936 119.360 120.300 -0.008 0.000 2.274 206 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 206 Y C 2.224 178.125 175.900 0.001 0.000 1.145 206 Y CA 1.325 59.428 58.100 0.005 0.000 1.203 206 Y CB -0.216 38.270 38.460 0.042 0.000 0.984 206 Y HN 0.372 nan 8.280 nan 0.000 0.533 207 L N 0.420 121.734 121.223 0.152 0.000 2.005 207 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 207 L C 1.976 178.871 176.870 0.042 0.000 1.072 207 L CA 1.848 56.734 54.840 0.078 0.000 0.744 207 L CB -0.685 41.403 42.059 0.049 0.000 0.895 207 L HN 0.131 nan 8.230 nan 0.000 0.433 208 E N -0.547 119.669 120.200 0.025 0.000 2.219 208 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 208 E C 1.845 178.444 176.600 -0.000 0.000 0.998 208 E CA 1.207 57.609 56.400 0.004 0.000 0.818 208 E CB -0.078 29.617 29.700 -0.009 0.000 0.741 208 E HN 0.468 nan 8.360 nan 0.000 0.477 209 R N -0.716 119.784 120.500 0.001 0.000 2.334 209 R HA 0.110 4.450 4.340 -0.000 0.000 0.220 209 R C 0.913 177.224 176.300 0.018 0.000 0.917 209 R CA 0.439 56.537 56.100 -0.004 0.000 1.073 209 R CB 0.572 30.856 30.300 -0.026 0.000 1.056 209 R HN 0.190 nan 8.270 nan 0.000 0.506 210 G N 1.309 110.127 108.800 0.030 0.000 2.160 210 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.251 210 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.251 210 G C 0.338 175.266 174.900 0.048 0.000 1.008 210 G CA 0.174 45.292 45.100 0.030 0.000 0.724 210 G HN 0.456 nan 8.290 nan 0.000 0.514 211 Q N -1.261 118.593 119.800 0.089 0.000 2.141 211 Q HA 0.449 4.789 4.340 -0.000 0.000 0.248 211 Q C -0.000 176.075 176.000 0.125 0.000 0.834 211 Q CA -0.434 55.442 55.803 0.122 0.000 1.096 211 Q CB 0.959 29.817 28.738 0.200 0.000 1.189 211 Q HN 0.444 nan 8.270 nan 0.000 0.471 212 L N 0.200 121.467 121.223 0.074 0.000 2.287 212 L HA 0.525 4.865 4.340 -0.000 0.000 0.287 212 L C -0.759 176.087 176.870 -0.040 0.000 1.022 212 L CA -0.122 54.724 54.840 0.010 0.000 0.814 212 L CB 1.987 44.072 42.059 0.042 0.000 1.217 212 L HN -0.159 nan 8.230 nan 0.000 0.420 213 S N 3.907 119.545 115.700 -0.104 0.000 2.442 213 S HA 0.734 5.204 4.470 -0.000 0.000 0.297 213 S C -0.915 173.592 174.600 -0.155 0.000 1.131 213 S CA -0.517 57.612 58.200 -0.118 0.000 1.092 213 S CB 0.883 63.989 63.200 -0.155 0.000 0.998 213 S HN 0.488 nan 8.310 nan 0.000 0.478 214 V N 6.229 126.090 119.914 -0.089 0.000 2.325 214 V HA 0.423 4.543 4.120 -0.000 0.000 0.280 214 V C -0.428 175.644 176.094 -0.038 0.000 1.016 214 V CA -0.736 61.528 62.300 -0.060 0.000 0.818 214 V CB 1.381 33.243 31.823 0.065 0.000 1.019 214 V HN 0.789 nan 8.190 nan 0.000 0.434 215 E N 4.054 124.167 120.200 -0.144 0.000 2.231 215 E HA 0.476 4.826 4.350 -0.000 0.000 0.277 215 E C -0.246 176.412 176.600 0.097 0.000 0.999 215 E CA -0.693 55.682 56.400 -0.043 0.000 0.827 215 E CB 2.447 32.120 29.700 -0.046 0.000 1.101 215 E HN 0.288 nan 8.360 nan 0.000 0.393 219 R N -0.435 120.133 120.500 0.114 0.000 2.328 219 R HA 0.062 4.402 4.340 -0.000 0.000 0.207 219 R C 1.705 178.069 176.300 0.107 0.000 1.056 219 R CA 1.318 57.443 56.100 0.042 0.000 1.016 219 R CB -0.077 30.192 30.300 -0.052 0.000 0.872 219 R HN 0.617 nan 8.270 nan 0.000 0.471 220 G N 0.148 108.987 108.800 0.065 0.000 2.650 220 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.214 220 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.214 220 G C -0.098 174.746 174.900 -0.093 0.000 1.136 220 G CA 0.010 45.087 45.100 -0.038 0.000 0.789 220 G HN 0.245 nan 8.290 nan 0.000 0.536 221 Y N -0.380 120.050 120.300 0.216 0.000 2.458 221 Y HA 0.576 5.126 4.550 -0.000 0.000 0.322 221 Y C 0.424 176.509 175.900 0.309 0.000 1.259 221 Y CA -0.760 57.458 58.100 0.197 0.000 1.302 221 Y CB 1.626 40.182 38.460 0.160 0.000 1.314 221 Y HN 0.059 nan 8.280 nan 0.000 0.509 222 A N 1.266 124.324 122.820 0.397 0.000 2.319 222 A HA 0.462 4.782 4.320 -0.000 0.000 0.310 222 A C -2.124 175.456 177.584 -0.006 0.000 1.152 222 A CA -0.443 51.715 52.037 0.203 0.000 0.783 222 A CB 0.136 19.212 19.000 0.127 0.000 1.184 222 A HN 0.734 nan 8.150 nan 0.000 0.474 223 W N 4.900 125.893 121.300 -0.511 0.000 2.411 223 W HA 0.669 5.329 4.660 -0.000 0.000 0.317 223 W C -1.893 174.319 176.519 -0.511 0.000 1.030 223 W CA -0.969 55.945 57.345 -0.718 0.000 1.239 223 W CB 0.902 29.664 29.460 -1.164 0.000 1.304 223 W HN 0.551 nan 8.180 nan 0.000 0.437 224 L N 6.030 126.751 121.223 -0.836 0.000 2.354 224 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 224 L C -0.501 175.876 176.870 -0.822 0.000 1.005 224 L CA -1.128 53.243 54.840 -0.782 0.000 0.819 224 L CB 2.071 43.816 42.059 -0.524 0.000 1.311 224 L HN 0.453 nan 8.230 nan 0.000 0.423 225 D N -1.204 118.800 120.400 -0.660 0.000 2.362 225 D HA 0.312 4.952 4.640 -0.000 0.000 0.247 225 D C 0.048 176.193 176.300 -0.258 0.000 1.050 225 D CA -0.570 53.178 54.000 -0.420 0.000 0.839 225 D CB 1.923 42.530 40.800 -0.322 0.000 1.283 225 D HN 0.486 nan 8.370 nan 0.000 0.477 226 T N -0.581 113.862 114.554 -0.184 0.000 3.218 226 T HA 0.449 4.799 4.350 -0.000 0.000 0.236 226 T C 1.104 175.746 174.700 -0.097 0.000 1.005 226 T CA -0.402 61.614 62.100 -0.140 0.000 1.055 226 T CB -0.124 68.662 68.868 -0.136 0.000 1.136 226 T HN 0.502 nan 8.240 nan 0.000 0.577 227 G N 1.279 110.017 108.800 -0.103 0.000 2.887 227 G HA2 0.292 4.252 3.960 -0.000 0.000 0.211 227 G HA3 0.292 4.252 3.960 -0.000 0.000 0.211 227 G C 0.634 175.453 174.900 -0.136 0.000 1.152 227 G CA 0.319 45.362 45.100 -0.095 0.000 0.769 227 G HN 0.765 nan 8.290 nan 0.000 0.541 228 T N -4.058 110.411 114.554 -0.141 0.000 2.930 228 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 228 T C 0.977 175.597 174.700 -0.133 0.000 1.052 228 T CA -0.662 61.319 62.100 -0.198 0.000 1.017 228 T CB 1.637 70.421 68.868 -0.139 0.000 1.137 228 T HN 0.063 nan 8.240 nan 0.000 0.511 229 H N 0.913 119.968 119.070 -0.024 0.000 2.319 229 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 229 H C 1.474 176.787 175.328 -0.025 0.000 1.097 229 H CA 2.136 58.174 56.048 -0.018 0.000 1.285 229 H CB -0.244 29.513 29.762 -0.008 0.000 1.368 229 H HN 0.665 nan 8.280 nan 0.000 0.495 230 D N 0.187 120.641 120.400 0.090 0.000 2.117 230 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 230 D C 2.377 178.673 176.300 -0.007 0.000 0.982 230 D CA 1.576 55.597 54.000 0.035 0.000 0.828 230 D CB -0.265 40.544 40.800 0.015 0.000 0.967 230 D HN 0.427 nan 8.370 nan 0.000 0.464 231 S N 0.567 116.244 115.700 -0.038 0.000 2.406 231 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 231 S C 2.003 176.556 174.600 -0.078 0.000 1.020 231 S CA 0.319 58.472 58.200 -0.078 0.000 0.965 231 S CB -0.460 62.672 63.200 -0.113 0.000 0.798 231 S HN 0.147 nan 8.310 nan 0.000 0.488 232 L N 1.059 122.252 121.223 -0.049 0.000 2.046 232 L HA 0.130 4.469 4.340 -0.000 0.000 0.208 232 L C 2.211 179.069 176.870 -0.020 0.000 1.077 232 L CA 1.559 56.376 54.840 -0.038 0.000 0.747 232 L CB -1.061 40.999 42.059 0.002 0.000 0.896 232 L HN 0.418 nan 8.230 nan 0.000 0.432 233 L N -0.616 120.608 121.223 0.002 0.000 2.109 233 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 233 L C 2.375 179.244 176.870 -0.001 0.000 1.086 233 L CA 1.540 56.386 54.840 0.010 0.000 0.760 233 L CB -0.603 41.468 42.059 0.019 0.000 0.910 233 L HN 0.371 nan 8.230 nan 0.000 0.437 234 E N -0.670 119.519 120.200 -0.019 0.000 2.106 234 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 234 E C 2.150 178.741 176.600 -0.015 0.000 0.984 234 E CA 0.971 57.360 56.400 -0.019 0.000 0.806 234 E CB -0.161 29.513 29.700 -0.044 0.000 0.750 234 E HN 0.634 nan 8.360 nan 0.000 0.458 235 A N 0.921 123.707 122.820 -0.058 0.000 1.898 235 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 235 A C 2.394 179.978 177.584 0.001 0.000 1.181 235 A CA 1.573 53.568 52.037 -0.070 0.000 0.620 235 A CB -1.008 17.897 19.000 -0.158 0.000 0.819 235 A HN 0.366 nan 8.150 nan 0.000 0.442 236 G N -0.727 108.073 108.800 0.000 0.000 2.440 236 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 236 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 236 G C 1.606 176.491 174.900 -0.024 0.000 1.154 236 G CA 1.343 46.470 45.100 0.045 0.000 0.767 236 G HN 0.591 nan 8.290 nan 0.000 0.552 237 Q N -0.663 119.124 119.800 -0.022 0.000 2.297 237 Q HA 0.061 4.401 4.340 -0.000 0.000 0.204 237 Q C 1.920 177.869 176.000 -0.085 0.000 0.962 237 Q CA 0.787 56.545 55.803 -0.075 0.000 0.879 237 Q CB -0.401 28.320 28.738 -0.029 0.000 0.947 237 Q HN 0.457 nan 8.270 nan 0.000 0.462 238 F N -0.328 119.526 119.950 -0.160 0.000 2.098 238 F HA -0.082 4.444 4.527 -0.000 0.000 0.294 238 F C 1.573 177.243 175.800 -0.217 0.000 1.107 238 F CA 0.992 58.891 58.000 -0.168 0.000 1.234 238 F CB -0.076 38.838 39.000 -0.143 0.000 1.002 238 F HN 0.075 nan 8.300 nan 0.000 0.472 239 I N 0.933 121.483 120.570 -0.033 0.000 2.163 239 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 239 I C 2.751 178.658 176.117 -0.350 0.000 1.085 239 I CA 1.570 62.798 61.300 -0.120 0.000 1.347 239 I CB -2.080 35.980 38.000 0.099 0.000 1.044 239 I HN 0.247 nan 8.210 nan 0.000 0.408 240 A N 0.178 122.623 122.820 -0.625 0.000 1.940 240 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 240 A C 2.430 179.720 177.584 -0.489 0.000 1.176 240 A CA 2.421 53.861 52.037 -0.995 0.000 0.631 240 A CB -1.043 17.196 19.000 -1.269 0.000 0.814 240 A HN 0.422 nan 8.150 nan 0.000 0.446 241 T N 0.220 114.533 114.554 -0.402 0.000 2.777 241 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 241 T C 1.809 176.319 174.700 -0.316 0.000 1.040 241 T CA 1.460 63.368 62.100 -0.320 0.000 1.141 241 T CB -0.330 68.345 68.868 -0.321 0.000 0.868 241 T HN 0.382 nan 8.240 nan 0.000 0.444 242 L N 0.549 121.525 121.223 -0.411 0.000 2.027 242 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 242 L C 2.745 179.495 176.870 -0.200 0.000 1.074 242 L CA 1.400 56.035 54.840 -0.342 0.000 0.745 242 L CB -0.491 41.279 42.059 -0.481 0.000 0.898 242 L HN 0.306 nan 8.230 nan 0.000 0.433 243 E N -0.064 120.027 120.200 -0.181 0.000 2.077 243 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 243 E C 1.811 178.370 176.600 -0.068 0.000 0.989 243 E CA 0.955 57.300 56.400 -0.091 0.000 0.800 243 E CB -0.116 29.572 29.700 -0.019 0.000 0.746 243 E HN 0.468 nan 8.360 nan 0.000 0.452 244 N N 0.702 119.347 118.700 -0.092 0.000 2.396 244 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 244 N C 1.827 177.308 175.510 -0.049 0.000 1.028 244 N CA 0.572 53.592 53.050 -0.051 0.000 0.893 244 N CB 0.087 38.539 38.487 -0.058 0.000 0.967 244 N HN 0.013 nan 8.380 nan 0.000 0.440 245 R N 1.444 121.900 120.500 -0.072 0.000 2.100 245 R HA 0.086 4.426 4.340 -0.000 0.000 0.220 245 R C 1.731 178.015 176.300 -0.028 0.000 1.091 245 R CA 1.272 57.339 56.100 -0.054 0.000 0.986 245 R CB -0.036 30.218 30.300 -0.077 0.000 0.888 245 R HN 0.214 nan 8.270 nan 0.000 0.444 246 Q N -1.041 118.745 119.800 -0.023 0.000 2.376 246 Q HA 0.218 4.558 4.340 -0.000 0.000 0.206 246 Q C 0.599 176.618 176.000 0.031 0.000 0.921 246 Q CA 0.562 56.371 55.803 0.009 0.000 0.911 246 Q CB 0.650 29.401 28.738 0.021 0.000 1.032 246 Q HN 0.534 nan 8.270 nan 0.000 0.510 247 G N 1.439 110.254 108.800 0.025 0.000 2.198 247 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 247 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 247 G C -0.198 174.773 174.900 0.119 0.000 1.025 247 G CA 0.330 45.465 45.100 0.058 0.000 0.769 247 G HN 0.200 nan 8.290 nan 0.000 0.507 248 L N -1.431 119.830 121.223 0.064 0.000 2.376 248 L HA 0.632 4.972 4.340 -0.000 0.000 0.258 248 L C 0.242 177.041 176.870 -0.117 0.000 1.013 248 L CA -1.283 53.629 54.840 0.121 0.000 0.822 248 L CB 1.892 44.038 42.059 0.145 0.000 1.388 248 L HN -0.066 nan 8.230 nan 0.000 0.413 249 K N 0.659 120.902 120.400 -0.261 0.000 2.123 249 K HA 0.634 4.953 4.320 -0.000 0.000 0.248 249 K C -1.101 175.481 176.600 -0.029 0.000 0.969 249 K CA -0.796 55.318 56.287 -0.288 0.000 0.882 249 K CB 2.617 34.745 32.500 -0.620 0.000 1.080 249 K HN 0.182 nan 8.250 nan 0.000 0.441 250 V N 1.200 121.132 119.914 0.030 0.000 2.532 250 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 250 V C 0.290 176.401 176.094 0.027 0.000 1.041 250 V CA -0.362 62.008 62.300 0.116 0.000 0.926 250 V CB 1.015 32.968 31.823 0.217 0.000 0.992 250 V HN 1.014 nan 8.190 nan 0.000 0.457 251 A N 2.840 125.677 122.820 0.029 0.000 2.610 251 A HA -0.213 4.107 4.320 -0.000 0.000 0.299 251 A C 0.409 177.942 177.584 -0.085 0.000 1.487 251 A CA 0.737 52.724 52.037 -0.084 0.000 0.743 251 A CB -1.784 17.008 19.000 -0.347 0.000 1.070 251 A HN 1.506 nan 8.150 nan 0.000 0.439 252 C N 1.125 120.409 119.300 -0.026 0.000 2.223 252 C HA 0.663 5.123 4.460 -0.000 0.000 0.324 252 C C -0.289 174.611 174.990 -0.150 0.000 1.196 252 C CA -1.555 57.460 59.018 -0.004 0.000 1.628 252 C CB 0.034 27.783 27.740 0.015 0.000 2.229 252 C HN 0.509 nan 8.230 nan 0.000 0.486 253 P HA -0.126 nan 4.420 nan 0.000 0.217 253 P C 1.129 178.071 177.300 -0.597 0.000 1.148 253 P CA 1.604 64.356 63.100 -0.580 0.000 0.828 253 P CB 0.259 31.244 31.700 -1.191 0.000 0.783 254 E N -0.419 119.417 120.200 -0.608 0.000 2.072 254 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 254 E C 2.075 178.573 176.600 -0.171 0.000 0.985 254 E CA 1.068 57.210 56.400 -0.429 0.000 0.801 254 E CB -0.582 28.962 29.700 -0.260 0.000 0.750 254 E HN 0.422 nan 8.360 nan 0.000 0.452 255 E N 0.700 120.831 120.200 -0.115 0.000 2.077 255 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 255 E C 1.959 178.537 176.600 -0.038 0.000 0.989 255 E CA 1.088 57.473 56.400 -0.025 0.000 0.800 255 E CB -0.088 29.621 29.700 0.016 0.000 0.746 255 E HN 0.248 nan 8.360 nan 0.000 0.452 256 I N 1.007 121.515 120.570 -0.103 0.000 2.202 256 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 256 I C 2.641 178.610 176.117 -0.247 0.000 1.091 256 I CA 0.907 62.114 61.300 -0.156 0.000 1.368 256 I CB -0.412 37.507 38.000 -0.135 0.000 1.058 256 I HN 0.222 nan 8.210 nan 0.000 0.410 257 A N 0.430 123.152 122.820 -0.162 0.000 1.917 257 A HA -0.322 3.997 4.320 -0.000 0.000 0.219 257 A C 2.319 179.871 177.584 -0.052 0.000 1.182 257 A CA 2.034 54.029 52.037 -0.069 0.000 0.633 257 A CB -1.157 17.936 19.000 0.155 0.000 0.819 257 A HN 0.561 nan 8.150 nan 0.000 0.448 258 Y N 0.457 120.679 120.300 -0.130 0.000 2.293 258 Y HA -0.098 4.451 4.550 -0.000 0.000 0.291 258 Y C 2.314 178.130 175.900 -0.140 0.000 1.137 258 Y CA 1.747 59.788 58.100 -0.100 0.000 1.202 258 Y CB -0.304 38.098 38.460 -0.097 0.000 0.990 258 Y HN 0.300 nan 8.280 nan 0.000 0.537 259 R N -0.359 119.961 120.500 -0.300 0.000 2.200 259 R HA -0.013 4.327 4.340 -0.000 0.000 0.208 259 R C 1.644 177.719 176.300 -0.375 0.000 1.033 259 R CA 0.921 56.788 56.100 -0.387 0.000 1.000 259 R CB -0.039 30.104 30.300 -0.263 0.000 0.906 259 R HN 0.404 nan 8.270 nan 0.000 0.462 260 Q N 0.934 120.446 119.800 -0.480 0.000 2.365 260 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 260 Q C -0.265 175.501 176.000 -0.390 0.000 0.929 260 Q CA 0.190 55.641 55.803 -0.587 0.000 0.948 260 Q CB 0.575 28.520 28.738 -1.323 0.000 1.043 260 Q HN 0.215 nan 8.270 nan 0.000 0.505 261 K N -0.759 119.492 120.400 -0.248 0.000 3.069 261 K HA -0.181 4.138 4.320 -0.000 0.000 0.267 261 K C -0.072 176.647 176.600 0.198 0.000 1.082 261 K CA 0.764 57.029 56.287 -0.036 0.000 0.782 261 K CB -1.771 30.729 32.500 -0.001 0.000 1.230 261 K HN 0.336 nan 8.250 nan 0.000 0.488 262 W N 0.804 122.130 121.300 0.043 0.000 2.770 262 W HA 0.249 4.909 4.660 -0.000 0.000 0.256 262 W C 1.474 178.048 176.519 0.092 0.000 1.291 262 W CA 0.323 57.707 57.345 0.066 0.000 1.396 262 W CB -0.173 29.332 29.460 0.076 0.000 1.114 262 W HN 0.325 nan 8.180 nan 0.000 0.637 263 I N -1.521 119.239 120.570 0.316 0.000 3.174 263 I HA 0.549 4.719 4.170 -0.000 0.000 0.313 263 I C -0.636 175.628 176.117 0.246 0.000 1.155 263 I CA -1.220 60.232 61.300 0.254 0.000 0.977 263 I CB 2.141 40.292 38.000 0.252 0.000 1.248 263 I HN -0.258 nan 8.210 nan 0.000 0.453 264 D N 2.276 122.800 120.400 0.207 0.000 2.525 264 D HA 0.604 5.244 4.640 -0.000 0.000 0.249 264 D C 0.935 177.344 176.300 0.181 0.000 1.072 264 D CA -0.310 53.823 54.000 0.222 0.000 1.067 264 D CB 1.406 42.291 40.800 0.142 0.000 1.282 264 D HN 0.696 nan 8.370 nan 0.000 0.587 265 A N -0.039 122.887 122.820 0.177 0.000 1.948 265 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 265 A C 2.135 179.695 177.584 -0.040 0.000 1.177 265 A CA 2.672 54.709 52.037 0.000 0.000 0.636 265 A CB -1.448 17.577 19.000 0.042 0.000 0.815 265 A HN 0.700 nan 8.150 nan 0.000 0.449 266 A N -0.522 122.308 122.820 0.017 0.000 1.873 266 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 266 A C 2.121 179.713 177.584 0.014 0.000 1.186 266 A CA 1.540 53.584 52.037 0.012 0.000 0.616 266 A CB -0.598 18.420 19.000 0.029 0.000 0.823 266 A HN 0.676 nan 8.150 nan 0.000 0.442 267 Q N -0.944 118.881 119.800 0.041 0.000 2.124 267 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 267 Q C 2.041 178.066 176.000 0.041 0.000 0.977 267 Q CA 1.345 57.187 55.803 0.064 0.000 0.850 267 Q CB -0.431 28.372 28.738 0.108 0.000 0.901 267 Q HN 0.525 nan 8.270 nan 0.000 0.429 268 L N 1.433 122.640 121.223 -0.026 0.000 2.046 268 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 268 L C 2.188 179.008 176.870 -0.083 0.000 1.077 268 L CA 1.888 56.663 54.840 -0.107 0.000 0.747 268 L CB -0.517 41.325 42.059 -0.361 0.000 0.896 268 L HN 0.195 nan 8.230 nan 0.000 0.432 269 E N -0.689 119.463 120.200 -0.080 0.000 2.058 269 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 269 E C 2.257 178.857 176.600 -0.001 0.000 0.997 269 E CA 1.400 57.772 56.400 -0.048 0.000 0.801 269 E CB -0.062 29.613 29.700 -0.042 0.000 0.746 269 E HN 0.417 nan 8.360 nan 0.000 0.450 270 K N 0.151 120.562 120.400 0.018 0.000 2.074 270 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 270 K C 2.212 178.851 176.600 0.065 0.000 1.048 270 K CA 1.228 57.539 56.287 0.041 0.000 0.926 270 K CB -0.130 32.401 32.500 0.051 0.000 0.713 270 K HN 0.201 nan 8.250 nan 0.000 0.444 271 L N -0.145 121.128 121.223 0.084 0.000 2.131 271 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 271 L C 2.452 179.398 176.870 0.125 0.000 1.092 271 L CA 1.079 56.001 54.840 0.136 0.000 0.759 271 L CB -0.413 41.748 42.059 0.170 0.000 0.903 271 L HN 0.223 nan 8.230 nan 0.000 0.435 272 A N -0.135 122.730 122.820 0.075 0.000 1.929 272 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 272 A C 2.569 180.195 177.584 0.070 0.000 1.176 272 A CA 1.230 53.311 52.037 0.073 0.000 0.628 272 A CB -0.558 18.452 19.000 0.017 0.000 0.816 272 A HN 0.352 nan 8.150 nan 0.000 0.444 273 A N 0.898 123.749 122.820 0.051 0.000 1.870 273 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 273 A C 0.202 177.818 177.584 0.053 0.000 1.224 273 A CA 2.255 54.318 52.037 0.043 0.000 0.650 273 A CB -1.986 17.035 19.000 0.036 0.000 0.836 273 A HN 0.463 nan 8.150 nan 0.000 0.454 274 P HA -0.027 nan 4.420 nan 0.000 0.225 274 P C 0.800 178.141 177.300 0.069 0.000 1.148 274 P CA 0.818 63.954 63.100 0.060 0.000 0.779 274 P CB -0.079 31.661 31.700 0.067 0.000 0.780 275 L N -2.065 119.213 121.223 0.091 0.000 2.667 275 L HA 0.308 4.648 4.340 -0.000 0.000 0.232 275 L C 2.077 179.004 176.870 0.096 0.000 1.138 275 L CA 0.010 54.914 54.840 0.108 0.000 0.921 275 L CB -0.517 41.650 42.059 0.178 0.000 1.180 275 L HN -0.120 nan 8.230 nan 0.000 0.487 276 A N 0.356 123.218 122.820 0.070 0.000 2.024 276 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 276 A C 2.113 179.727 177.584 0.050 0.000 1.164 276 A CA 1.360 53.431 52.037 0.055 0.000 0.643 276 A CB -0.170 18.854 19.000 0.039 0.000 0.806 276 A HN 0.147 nan 8.150 nan 0.000 0.451 277 K N 0.336 120.764 120.400 0.046 0.000 2.439 277 K HA -0.051 4.269 4.320 -0.000 0.000 0.197 277 K C 0.279 176.905 176.600 0.043 0.000 1.041 277 K CA 0.942 57.251 56.287 0.037 0.000 0.970 277 K CB -0.685 31.833 32.500 0.029 0.000 0.773 277 K HN 0.931 nan 8.250 nan 0.000 0.479 278 N N -3.272 115.465 118.700 0.061 0.000 2.469 278 N HA 0.305 5.045 4.740 -0.000 0.000 0.286 278 N C 1.119 176.688 175.510 0.098 0.000 1.275 278 N CA -0.333 52.758 53.050 0.069 0.000 0.790 278 N CB 0.724 39.250 38.487 0.064 0.000 1.446 278 N HN -0.184 nan 8.380 nan 0.000 0.501 279 G N -0.519 108.336 108.800 0.091 0.000 2.469 279 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 279 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 279 G C 0.900 175.887 174.900 0.145 0.000 1.136 279 G CA 0.945 46.103 45.100 0.097 0.000 0.759 279 G HN 0.631 nan 8.290 nan 0.000 0.562 280 Y N 1.575 121.907 120.300 0.053 0.000 2.097 280 Y HA -0.093 4.456 4.550 -0.000 0.000 0.282 280 Y C 2.906 178.887 175.900 0.134 0.000 1.152 280 Y CA 2.002 60.154 58.100 0.087 0.000 1.136 280 Y CB -0.503 37.995 38.460 0.063 0.000 0.975 280 Y HN 0.148 nan 8.280 nan 0.000 0.498 281 G N -1.018 107.951 108.800 0.283 0.000 2.408 281 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 281 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 281 G C 1.406 176.358 174.900 0.086 0.000 1.150 281 G CA 0.868 46.073 45.100 0.175 0.000 0.776 281 G HN 0.470 nan 8.290 nan 0.000 0.542 282 Q N -0.960 118.894 119.800 0.089 0.000 2.096 282 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 282 Q C 2.199 178.226 176.000 0.045 0.000 0.982 282 Q CA 1.599 57.435 55.803 0.055 0.000 0.850 282 Q CB -0.356 28.418 28.738 0.059 0.000 0.901 282 Q HN 0.636 nan 8.270 nan 0.000 0.422 283 Y N 1.125 121.379 120.300 -0.077 0.000 2.114 283 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 283 Y C 1.773 177.587 175.900 -0.143 0.000 1.143 283 Y CA 1.461 59.483 58.100 -0.130 0.000 1.135 283 Y CB -0.244 38.085 38.460 -0.218 0.000 0.980 283 Y HN 0.018 nan 8.280 nan 0.000 0.499 284 L N 0.083 121.219 121.223 -0.144 0.000 2.042 284 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 284 L C 2.475 179.207 176.870 -0.231 0.000 1.076 284 L CA 1.834 56.540 54.840 -0.224 0.000 0.749 284 L CB -0.601 41.411 42.059 -0.078 0.000 0.893 284 L HN 0.220 nan 8.230 nan 0.000 0.432 285 K N -0.080 120.235 120.400 -0.141 0.000 2.025 285 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 285 K C 2.215 178.721 176.600 -0.156 0.000 1.049 285 K CA 1.242 57.454 56.287 -0.126 0.000 0.933 285 K CB -0.197 32.264 32.500 -0.065 0.000 0.714 285 K HN 0.157 nan 8.250 nan 0.000 0.438 286 R N 1.432 121.835 120.500 -0.161 0.000 2.159 286 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 286 R C 2.049 178.224 176.300 -0.208 0.000 1.131 286 R CA 0.916 56.922 56.100 -0.157 0.000 0.982 286 R CB -0.204 30.019 30.300 -0.129 0.000 0.868 286 R HN 0.159 nan 8.270 nan 0.000 0.453 287 L N 0.445 121.480 121.223 -0.313 0.000 2.191 287 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 287 L C 1.938 178.708 176.870 -0.166 0.000 1.103 287 L CA 0.938 55.606 54.840 -0.286 0.000 0.769 287 L CB -0.180 41.652 42.059 -0.377 0.000 0.908 287 L HN 0.314 nan 8.230 nan 0.000 0.438 288 L N -0.818 120.291 121.223 -0.190 0.000 2.395 288 L HA -0.086 4.254 4.340 -0.000 0.000 0.218 288 L C 1.998 178.830 176.870 -0.063 0.000 1.130 288 L CA 1.247 56.004 54.840 -0.138 0.000 0.826 288 L CB -0.393 41.567 42.059 -0.165 0.000 0.941 288 L HN 0.330 nan 8.230 nan 0.000 0.451 289 T N -4.214 110.295 114.554 -0.075 0.000 3.182 289 T HA 0.180 4.530 4.350 -0.000 0.000 0.277 289 T C 0.158 174.822 174.700 -0.059 0.000 1.013 289 T CA -0.478 61.590 62.100 -0.054 0.000 0.900 289 T CB 0.137 68.974 68.868 -0.052 0.000 1.098 289 T HN 0.273 nan 8.240 nan 0.000 0.543 290 E N 0.683 120.838 120.200 -0.075 0.000 2.308 290 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 290 E C -1.438 175.089 176.600 -0.122 0.000 0.890 290 E CA -0.591 55.755 56.400 -0.090 0.000 0.754 290 E CB 2.014 31.661 29.700 -0.089 0.000 1.207 290 E HN 0.046 nan 8.360 nan 0.000 0.426 291 T N 2.619 117.070 114.554 -0.172 0.000 2.817 291 T HA 0.333 4.683 4.350 -0.000 0.000 0.293 291 T C -0.693 173.772 174.700 -0.392 0.000 0.964 291 T CA -0.315 61.608 62.100 -0.295 0.000 1.085 291 T CB 0.877 69.515 68.868 -0.383 0.000 0.921 291 T HN 0.254 nan 8.240 nan 0.000 0.502 292 V N 5.411 125.109 119.914 -0.360 0.000 2.349 292 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 292 V C -0.627 175.310 176.094 -0.261 0.000 1.014 292 V CA -1.037 61.101 62.300 -0.269 0.000 0.826 292 V CB 0.218 31.970 31.823 -0.118 0.000 1.009 292 V HN 0.816 nan 8.190 nan 0.000 0.431 293 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.088 58.100 -0.021 0.000 1.940 293 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758