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 3kwz_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 1 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 2 P HA 0.351 nan 4.420 nan 0.000 0.267 2 P C -0.065 177.209 177.300 -0.044 0.000 1.200 2 P CA 0.927 63.998 63.100 -0.047 0.000 0.772 2 P CB 0.403 32.082 31.700 -0.034 0.000 0.855 3 D N 0.017 120.403 120.400 -0.023 0.000 2.751 3 D HA -0.155 4.469 4.640 -0.028 0.000 0.233 3 D C -0.710 175.611 176.300 0.034 0.000 1.149 3 D CA 1.425 55.441 54.000 0.028 0.000 0.682 3 D CB -1.221 39.591 40.800 0.021 0.000 1.068 3 D HN 0.421 nan 8.370 nan 0.000 0.429 4 S N -2.116 113.512 115.700 -0.120 0.000 2.588 4 S HA 0.794 5.247 4.470 -0.028 0.000 0.275 4 S C -0.913 173.365 174.600 -0.536 0.000 1.130 4 S CA -0.364 57.627 58.200 -0.348 0.000 0.855 4 S CB 2.974 66.032 63.200 -0.238 0.000 1.116 4 S HN 0.507 nan 8.310 nan 0.000 0.472 5 V N 1.098 120.507 119.914 -0.843 0.000 2.888 5 V HA 0.708 4.811 4.120 -0.028 0.000 0.309 5 V C -2.122 173.626 176.094 -0.577 0.000 1.114 5 V CA -0.487 61.393 62.300 -0.701 0.000 0.940 5 V CB 2.205 33.532 31.823 -0.827 0.000 1.021 5 V HN 1.115 nan 8.190 nan 0.000 0.426 6 D N 3.943 124.055 120.400 -0.479 0.000 2.421 6 D HA 0.326 4.949 4.640 -0.028 0.000 0.254 6 D C -0.016 176.092 176.300 -0.320 0.000 1.238 6 D CA -0.216 53.602 54.000 -0.304 0.000 0.919 6 D CB 1.134 41.824 40.800 -0.182 0.000 1.152 6 D HN 0.499 nan 8.370 nan 0.000 0.552 7 Y N 2.155 122.369 120.300 -0.143 0.000 2.497 7 Y HA -0.027 4.506 4.550 -0.028 0.000 0.292 7 Y C 2.184 178.064 175.900 -0.034 0.000 1.137 7 Y CA 0.815 58.812 58.100 -0.173 0.000 1.285 7 Y CB 0.056 38.392 38.460 -0.205 0.000 0.991 7 Y HN 0.325 nan 8.280 nan 0.000 0.556 8 R N 0.135 120.689 120.500 0.089 0.000 2.096 8 R HA -0.132 4.191 4.340 -0.028 0.000 0.235 8 R C 1.912 178.241 176.300 0.049 0.000 1.127 8 R CA 1.356 57.498 56.100 0.070 0.000 0.968 8 R CB -0.213 30.066 30.300 -0.036 0.000 0.861 8 R HN 0.273 nan 8.270 nan 0.000 0.440 9 K N 0.570 120.966 120.400 -0.007 0.000 2.365 9 K HA -0.069 4.234 4.320 -0.028 0.000 0.199 9 K C 1.256 177.875 176.600 0.032 0.000 1.045 9 K CA 0.925 57.208 56.287 -0.007 0.000 0.962 9 K CB 0.188 32.655 32.500 -0.055 0.000 0.759 9 K HN 0.103 nan 8.250 nan 0.000 0.469 10 K N -0.484 119.960 120.400 0.073 0.000 2.387 10 K HA 0.097 4.400 4.320 -0.028 0.000 0.198 10 K C 0.610 177.414 176.600 0.341 0.000 1.022 10 K CA 0.375 56.764 56.287 0.170 0.000 1.128 10 K CB 1.020 33.584 32.500 0.105 0.000 0.853 10 K HN 0.242 nan 8.250 nan 0.000 0.523 11 G N 0.920 109.883 108.800 0.271 0.000 2.143 11 G HA2 -0.286 3.657 3.960 -0.028 0.000 0.249 11 G HA3 -0.286 3.657 3.960 -0.028 0.000 0.249 11 G C 0.276 175.339 174.900 0.272 0.000 0.981 11 G CA 0.027 45.263 45.100 0.227 0.000 0.665 11 G HN 0.316 nan 8.290 nan 0.000 0.528 12 Y N -0.379 119.988 120.300 0.112 0.000 2.511 12 Y HA 0.418 4.951 4.550 -0.028 0.000 0.279 12 Y C 1.349 177.293 175.900 0.074 0.000 1.157 12 Y CA 0.174 58.321 58.100 0.078 0.000 1.300 12 Y CB 0.701 39.196 38.460 0.057 0.000 1.052 12 Y HN 0.206 nan 8.280 nan 0.000 0.529 13 V N 0.818 120.885 119.914 0.254 0.000 2.444 13 V HA 0.297 4.400 4.120 -0.028 0.000 0.294 13 V C 0.273 176.465 176.094 0.164 0.000 1.022 13 V CA -1.149 61.276 62.300 0.209 0.000 0.850 13 V CB 1.295 33.267 31.823 0.248 0.000 0.992 13 V HN 0.208 nan 8.190 nan 0.000 0.426 14 T N 3.515 118.150 114.554 0.135 0.000 2.754 14 T HA 0.485 4.818 4.350 -0.028 0.000 0.286 14 T C -2.438 172.335 174.700 0.123 0.000 0.997 14 T CA -1.607 60.559 62.100 0.110 0.000 0.982 14 T CB 0.862 69.781 68.868 0.084 0.000 1.027 14 T HN 0.443 nan 8.240 nan 0.000 0.529 15 P HA 0.177 nan 4.420 nan 0.000 0.267 15 P C -0.403 176.933 177.300 0.059 0.000 1.200 15 P CA -0.473 62.684 63.100 0.096 0.000 0.772 15 P CB 0.187 31.931 31.700 0.073 0.000 0.855 16 V N 3.794 123.732 119.914 0.039 0.000 2.694 16 V HA -0.024 4.079 4.120 -0.028 0.000 0.306 16 V C 0.906 176.948 176.094 -0.085 0.000 1.054 16 V CA 0.620 62.879 62.300 -0.069 0.000 1.161 16 V CB -0.327 31.433 31.823 -0.106 0.000 0.916 16 V HN 0.480 nan 8.190 nan 0.000 0.490 17 K N 3.087 123.370 120.400 -0.195 0.000 2.258 17 K HA 0.470 4.773 4.320 -0.028 0.000 0.236 17 K C -0.454 175.903 176.600 -0.405 0.000 1.008 17 K CA -0.992 55.122 56.287 -0.289 0.000 0.869 17 K CB 1.074 33.355 32.500 -0.365 0.000 1.171 17 K HN 0.535 nan 8.250 nan 0.000 0.447 18 N N 1.973 120.444 118.700 -0.382 0.000 2.491 18 N HA 0.029 4.752 4.740 -0.028 0.000 0.274 18 N C 0.525 175.839 175.510 -0.326 0.000 1.023 18 N CA -0.102 52.786 53.050 -0.270 0.000 0.902 18 N CB 1.263 39.715 38.487 -0.059 0.000 1.267 18 N HN 0.535 nan 8.380 nan 0.000 0.503 19 Q N 2.445 121.996 119.800 -0.414 0.000 2.364 19 Q HA 0.110 4.433 4.340 -0.028 0.000 0.207 19 Q C 0.897 177.059 176.000 0.270 0.000 0.970 19 Q CA 0.862 56.617 55.803 -0.081 0.000 0.888 19 Q CB 0.008 28.741 28.738 -0.008 0.000 0.951 19 Q HN 0.684 nan 8.270 nan 0.000 0.469 20 G N 1.234 110.114 108.800 0.132 0.000 2.512 20 G HA2 -0.322 3.621 3.960 -0.028 0.000 0.254 20 G HA3 -0.322 3.621 3.960 -0.028 0.000 0.254 20 G C 0.201 175.137 174.900 0.060 0.000 1.199 20 G CA 0.170 45.334 45.100 0.106 0.000 0.941 20 G HN 0.310 nan 8.290 nan 0.000 0.569 21 Q N -0.552 119.276 119.800 0.046 0.000 2.444 21 Q HA 0.118 4.441 4.340 -0.028 0.000 0.206 21 Q C 1.427 177.459 176.000 0.053 0.000 0.948 21 Q CA 0.830 56.645 55.803 0.020 0.000 0.946 21 Q CB -0.170 28.567 28.738 -0.000 0.000 1.027 21 Q HN 0.683 nan 8.270 nan 0.000 0.513 22 c N 0.765 119.430 118.600 0.108 0.000 2.452 22 c HA 0.589 5.142 4.570 -0.028 0.000 0.379 22 c C 1.488 175.680 174.090 0.169 0.000 1.275 22 c CA -0.503 55.906 56.329 0.134 0.000 2.056 22 c CB 0.344 42.956 42.510 0.169 0.000 2.506 22 c HN 0.550 nan 8.230 nan 0.000 0.560 23 G N 4.010 112.904 108.800 0.157 0.000 3.455 23 G HA2 0.219 4.162 3.960 -0.028 0.000 0.250 23 G HA3 0.219 4.162 3.960 -0.028 0.000 0.250 23 G C 0.830 175.870 174.900 0.234 0.000 1.071 23 G CA 0.402 45.617 45.100 0.192 0.000 1.812 23 G HN 1.103 nan 8.290 nan 0.000 0.643 24 S N -1.138 114.643 115.700 0.136 0.000 2.582 24 S HA -0.045 4.408 4.470 -0.028 0.000 0.234 24 S C 2.218 176.655 174.600 -0.272 0.000 0.961 24 S CA 0.197 58.274 58.200 -0.205 0.000 0.953 24 S CB -0.916 62.223 63.200 -0.101 0.000 0.800 24 S HN 0.743 nan 8.310 nan 0.000 0.471 25 C N 1.337 120.631 119.300 -0.010 0.000 2.396 25 C HA -0.131 4.312 4.460 -0.028 0.000 0.277 25 C C 2.655 177.547 174.990 -0.164 0.000 1.231 25 C CA 0.799 59.773 59.018 -0.073 0.000 1.775 25 C CB -2.103 25.510 27.740 -0.213 0.000 2.036 25 C HN 0.898 nan 8.230 nan 0.000 0.484 26 W N 2.093 123.307 121.300 -0.142 0.000 2.425 26 W HA 0.154 4.798 4.660 -0.027 0.000 0.277 26 W C 2.136 178.529 176.519 -0.210 0.000 1.231 26 W CA 1.073 58.300 57.345 -0.197 0.000 1.248 26 W CB -1.296 28.030 29.460 -0.223 0.000 1.117 26 W HN 0.493 nan 8.180 nan 0.000 0.568 27 A N 0.606 122.732 122.820 -1.158 0.000 1.930 27 A HA 0.017 4.321 4.320 -0.028 0.000 0.215 27 A C 1.791 178.930 177.584 -0.742 0.000 1.176 27 A CA 0.917 52.245 52.037 -1.181 0.000 0.632 27 A CB -1.199 16.787 19.000 -1.691 0.000 0.819 27 A HN 0.176 nan 8.150 nan 0.000 0.445 28 F N -0.117 119.543 119.950 -0.483 0.000 2.163 28 F HA -0.078 4.427 4.527 -0.037 0.000 0.297 28 F C 2.904 178.571 175.800 -0.222 0.000 1.094 28 F CA 1.372 59.173 58.000 -0.332 0.000 1.290 28 F CB -0.543 38.252 39.000 -0.340 0.000 1.017 28 F HN 0.232 nan 8.300 nan 0.000 0.483 29 S N -0.358 115.308 115.700 -0.056 0.000 2.353 29 S HA -0.207 4.247 4.470 -0.028 0.000 0.222 29 S C 2.384 176.992 174.600 0.013 0.000 1.035 29 S CA 1.948 60.127 58.200 -0.035 0.000 1.025 29 S CB -0.560 62.605 63.200 -0.059 0.000 0.902 29 S HN 0.323 nan 8.310 nan 0.000 0.440 30 S N 1.105 116.768 115.700 -0.062 0.000 2.359 30 S HA -0.136 4.317 4.470 -0.028 0.000 0.224 30 S C 2.076 176.745 174.600 0.115 0.000 1.035 30 S CA 1.580 59.760 58.200 -0.034 0.000 1.018 30 S CB -0.896 62.147 63.200 -0.262 0.000 0.876 30 S HN 0.706 nan 8.310 nan 0.000 0.448 31 V N 1.230 121.127 119.914 -0.029 0.000 2.407 31 V HA -0.010 4.093 4.120 -0.028 0.000 0.248 31 V C 2.244 178.369 176.094 0.052 0.000 1.055 31 V CA 1.970 64.266 62.300 -0.006 0.000 1.049 31 V CB -1.728 30.022 31.823 -0.121 0.000 0.662 31 V HN 0.416 nan 8.190 nan 0.000 0.455 32 G N 0.247 109.082 108.800 0.057 0.000 2.446 32 G HA2 -0.215 3.728 3.960 -0.028 0.000 0.217 32 G HA3 -0.215 3.728 3.960 -0.028 0.000 0.217 32 G C 1.764 176.729 174.900 0.109 0.000 1.168 32 G CA 1.610 46.760 45.100 0.085 0.000 0.771 32 G HN 0.943 nan 8.290 nan 0.000 0.551 33 A N 0.463 123.376 122.820 0.155 0.000 1.898 33 A HA 0.112 4.415 4.320 -0.028 0.000 0.216 33 A C 2.477 180.121 177.584 0.100 0.000 1.181 33 A CA 1.359 53.488 52.037 0.153 0.000 0.620 33 A CB -0.452 18.709 19.000 0.269 0.000 0.819 33 A HN 0.353 nan 8.150 nan 0.000 0.442 34 L N -0.608 120.702 121.223 0.145 0.000 2.013 34 L HA -0.271 4.053 4.340 -0.028 0.000 0.212 34 L C 2.615 179.510 176.870 0.041 0.000 1.073 34 L CA 1.970 56.862 54.840 0.088 0.000 0.753 34 L CB -0.673 41.467 42.059 0.136 0.000 0.890 34 L HN 0.469 nan 8.230 nan 0.000 0.432 35 E N -0.158 120.071 120.200 0.047 0.000 2.070 35 E HA -0.218 4.115 4.350 -0.028 0.000 0.197 35 E C 2.210 178.803 176.600 -0.012 0.000 1.004 35 E CA 1.187 57.602 56.400 0.024 0.000 0.805 35 E CB -0.404 29.323 29.700 0.046 0.000 0.744 35 E HN 0.590 nan 8.360 nan 0.000 0.451 36 G N 0.778 109.588 108.800 0.017 0.000 2.418 36 G HA2 -0.278 3.665 3.960 -0.028 0.000 0.217 36 G HA3 -0.278 3.665 3.960 -0.028 0.000 0.217 36 G C 1.514 176.349 174.900 -0.109 0.000 1.158 36 G CA 0.509 45.617 45.100 0.014 0.000 0.771 36 G HN 0.093 nan 8.290 nan 0.000 0.545 37 Q N -0.313 119.451 119.800 -0.060 0.000 2.167 37 Q HA 0.045 4.368 4.340 -0.028 0.000 0.202 37 Q C 2.563 178.504 176.000 -0.098 0.000 0.970 37 Q CA 0.417 56.177 55.803 -0.072 0.000 0.855 37 Q CB -0.639 28.080 28.738 -0.032 0.000 0.911 37 Q HN 0.422 nan 8.270 nan 0.000 0.438 38 L N 1.389 122.561 121.223 -0.085 0.000 2.012 38 L HA -0.216 4.108 4.340 -0.028 0.000 0.210 38 L C 2.263 179.047 176.870 -0.143 0.000 1.073 38 L CA 1.969 56.760 54.840 -0.082 0.000 0.748 38 L CB -0.652 41.379 42.059 -0.047 0.000 0.891 38 L HN 0.067 nan 8.230 nan 0.000 0.431 39 K N -0.097 120.157 120.400 -0.243 0.000 2.057 39 K HA -0.231 4.073 4.320 -0.028 0.000 0.207 39 K C 2.195 178.526 176.600 -0.448 0.000 1.049 39 K CA 1.808 57.869 56.287 -0.376 0.000 0.931 39 K CB -0.314 31.854 32.500 -0.555 0.000 0.714 39 K HN 0.155 nan 8.250 nan 0.000 0.440 40 K N 0.591 120.687 120.400 -0.507 0.000 2.032 40 K HA -0.115 4.188 4.320 -0.028 0.000 0.209 40 K C 1.644 178.176 176.600 -0.113 0.000 1.048 40 K CA 1.704 57.834 56.287 -0.262 0.000 0.927 40 K CB -0.007 32.431 32.500 -0.102 0.000 0.712 40 K HN 0.025 nan 8.250 nan 0.000 0.441 41 K N -0.812 119.529 120.400 -0.099 0.000 2.137 41 K HA 0.019 4.322 4.320 -0.028 0.000 0.202 41 K C 2.111 178.683 176.600 -0.046 0.000 1.052 41 K CA 1.716 57.972 56.287 -0.052 0.000 0.961 41 K CB -0.243 32.234 32.500 -0.038 0.000 0.741 41 K HN 0.506 nan 8.250 nan 0.000 0.452 42 T N -3.252 111.265 114.554 -0.062 0.000 3.001 42 T HA 0.248 4.581 4.350 -0.028 0.000 0.251 42 T C 1.389 176.061 174.700 -0.046 0.000 1.040 42 T CA 0.864 62.938 62.100 -0.044 0.000 0.985 42 T CB 0.467 69.314 68.868 -0.035 0.000 1.011 42 T HN 0.311 nan 8.240 nan 0.000 0.509 43 G N 2.029 110.786 108.800 -0.072 0.000 2.205 43 G HA2 -0.245 3.699 3.960 -0.028 0.000 0.261 43 G HA3 -0.245 3.699 3.960 -0.028 0.000 0.261 43 G C -0.041 174.824 174.900 -0.059 0.000 0.980 43 G CA 0.575 45.639 45.100 -0.060 0.000 0.632 43 G HN 1.015 nan 8.290 nan 0.000 0.533 44 K N -0.679 119.682 120.400 -0.064 0.000 2.512 44 K HA 0.828 5.131 4.320 -0.028 0.000 0.263 44 K C -0.647 175.920 176.600 -0.055 0.000 0.966 44 K CA -1.033 55.226 56.287 -0.047 0.000 0.851 44 K CB 2.240 34.728 32.500 -0.019 0.000 1.395 44 K HN 0.798 nan 8.250 nan 0.000 0.440 45 L N -1.366 119.836 121.223 -0.035 0.000 2.277 45 L HA 0.786 5.109 4.340 -0.028 0.000 0.254 45 L C -1.281 175.591 176.870 0.003 0.000 1.044 45 L CA -1.051 53.775 54.840 -0.023 0.000 0.842 45 L CB 0.950 42.991 42.059 -0.029 0.000 1.422 45 L HN 0.724 nan 8.230 nan 0.000 0.422 46 L N -1.955 119.275 121.223 0.013 0.000 2.491 46 L HA 0.619 4.942 4.340 -0.028 0.000 0.254 46 L C -0.720 176.169 176.870 0.031 0.000 1.048 46 L CA -1.140 53.715 54.840 0.025 0.000 0.855 46 L CB 0.714 42.789 42.059 0.026 0.000 1.466 46 L HN 0.666 nan 8.230 nan 0.000 0.409 47 N N 0.555 119.278 118.700 0.038 0.000 2.447 47 N HA 0.433 5.156 4.740 -0.028 0.000 0.263 47 N C -0.738 174.790 175.510 0.031 0.000 1.226 47 N CA 0.005 53.078 53.050 0.038 0.000 0.906 47 N CB 0.270 38.785 38.487 0.047 0.000 1.060 47 N HN 0.439 nan 8.380 nan 0.000 0.468 48 L N 0.637 121.870 121.223 0.016 0.000 2.387 48 L HA 0.344 4.667 4.340 -0.028 0.000 0.266 48 L C 0.760 177.604 176.870 -0.042 0.000 1.059 48 L CA -0.825 54.019 54.840 0.007 0.000 0.801 48 L CB 1.238 43.305 42.059 0.014 0.000 1.223 48 L HN 0.431 nan 8.230 nan 0.000 0.456 49 S N 2.145 117.815 115.700 -0.050 0.000 2.411 49 S HA 0.221 4.674 4.470 -0.028 0.000 0.304 49 S C -1.354 173.078 174.600 -0.281 0.000 1.098 49 S CA -1.558 56.566 58.200 -0.128 0.000 1.068 49 S CB 0.536 63.679 63.200 -0.094 0.000 1.032 49 S HN 0.367 nan 8.310 nan 0.000 0.511 50 P HA -0.156 nan 4.420 nan 0.000 0.218 50 P C 1.269 178.270 177.300 -0.499 0.000 1.149 50 P CA 0.897 63.583 63.100 -0.691 0.000 0.817 50 P CB 0.260 31.099 31.700 -1.435 0.000 0.785 51 Q N 0.774 120.394 119.800 -0.301 0.000 2.124 51 Q HA -0.149 4.174 4.340 -0.028 0.000 0.202 51 Q C 2.217 177.850 176.000 -0.612 0.000 0.977 51 Q CA 1.795 57.426 55.803 -0.286 0.000 0.850 51 Q CB -1.285 27.366 28.738 -0.145 0.000 0.901 51 Q HN 0.285 nan 8.270 nan 0.000 0.429 52 N N -1.113 117.032 118.700 -0.924 0.000 2.061 52 N HA -0.202 4.522 4.740 -0.028 0.000 0.193 52 N C 1.589 176.878 175.510 -0.368 0.000 1.030 52 N CA 1.406 53.987 53.050 -0.781 0.000 0.856 52 N CB -0.099 38.164 38.487 -0.374 0.000 1.023 52 N HN 0.275 nan 8.380 nan 0.000 0.424 53 L N 0.213 121.241 121.223 -0.326 0.000 2.005 53 L HA -0.136 4.187 4.340 -0.028 0.000 0.207 53 L C 2.454 179.275 176.870 -0.083 0.000 1.072 53 L CA 0.768 55.461 54.840 -0.246 0.000 0.744 53 L CB -0.651 41.251 42.059 -0.263 0.000 0.895 53 L HN 0.092 nan 8.230 nan 0.000 0.433 54 V N 0.231 120.029 119.914 -0.194 0.000 2.282 54 V HA -0.345 3.759 4.120 -0.028 0.000 0.249 54 V C 2.096 178.214 176.094 0.040 0.000 1.057 54 V CA 2.205 64.514 62.300 0.014 0.000 1.032 54 V CB -0.590 31.179 31.823 -0.090 0.000 0.645 54 V HN 0.461 nan 8.190 nan 0.000 0.447 55 D N -1.154 119.216 120.400 -0.049 0.000 2.183 55 D HA -0.079 4.544 4.640 -0.028 0.000 0.203 55 D C 1.817 178.098 176.300 -0.030 0.000 0.969 55 D CA 1.522 55.523 54.000 0.002 0.000 0.842 55 D CB -0.143 40.714 40.800 0.095 0.000 0.957 55 D HN 0.528 nan 8.370 nan 0.000 0.484 56 c N -0.277 118.228 118.600 -0.159 0.000 3.364 56 c HA 0.234 4.787 4.570 -0.028 0.000 0.340 56 c C 0.833 174.619 174.090 -0.507 0.000 1.336 56 c CA -0.457 55.705 56.329 -0.279 0.000 1.778 56 c CB 0.386 42.713 42.510 -0.305 0.000 2.398 56 c HN -0.047 nan 8.230 nan 0.000 0.667 57 V N 3.418 123.035 119.914 -0.495 0.000 2.287 57 V HA 0.100 4.204 4.120 -0.028 0.000 0.246 57 V C 1.488 177.465 176.094 -0.195 0.000 1.165 57 V CA 0.865 62.947 62.300 -0.365 0.000 1.088 57 V CB -0.054 31.627 31.823 -0.237 0.000 1.242 57 V HN 0.659 nan 8.190 nan 0.000 0.497 58 S N 2.448 118.068 115.700 -0.133 0.000 2.481 58 S HA -0.111 4.342 4.470 -0.028 0.000 0.231 58 S C 1.388 175.927 174.600 -0.100 0.000 0.996 58 S CA 0.617 58.764 58.200 -0.088 0.000 0.942 58 S CB -0.072 63.103 63.200 -0.042 0.000 0.768 58 S HN 0.687 nan 8.310 nan 0.000 0.520 59 E N 1.801 121.932 120.200 -0.115 0.000 2.274 59 E HA 0.148 4.481 4.350 -0.028 0.000 0.194 59 E C 0.477 176.955 176.600 -0.203 0.000 0.996 59 E CA 0.410 56.737 56.400 -0.121 0.000 0.840 59 E CB -0.233 29.413 29.700 -0.089 0.000 0.772 59 E HN 0.735 nan 8.360 nan 0.000 0.491 60 N N -0.199 118.304 118.700 -0.327 0.000 2.491 60 N HA 0.137 4.860 4.740 -0.028 0.000 0.279 60 N C -0.358 174.950 175.510 -0.336 0.000 1.236 60 N CA -0.500 52.237 53.050 -0.522 0.000 0.982 60 N CB 0.637 38.438 38.487 -1.145 0.000 1.194 60 N HN -0.166 nan 8.380 nan 0.000 0.582 61 D N -0.508 119.692 120.400 -0.333 0.000 2.615 61 D HA 0.235 4.858 4.640 -0.028 0.000 0.236 61 D C 0.949 177.241 176.300 -0.014 0.000 1.233 61 D CA 0.001 53.913 54.000 -0.146 0.000 0.829 61 D CB -0.416 40.298 40.800 -0.143 0.000 1.024 61 D HN 0.762 nan 8.370 nan 0.000 0.490 62 G N 0.311 109.163 108.800 0.087 0.000 2.634 62 G HA2 -0.424 3.519 3.960 -0.028 0.000 0.318 62 G HA3 -0.424 3.519 3.960 -0.028 0.000 0.318 62 G C 1.437 176.535 174.900 0.330 0.000 1.207 62 G CA 0.526 45.775 45.100 0.248 0.000 0.987 62 G HN 0.429 nan 8.290 nan 0.000 0.547 63 c N 2.142 120.849 118.600 0.179 0.000 2.576 63 c HA 0.459 5.013 4.570 -0.028 0.000 0.267 63 c C 2.608 176.778 174.090 0.132 0.000 1.364 63 c CA 0.807 57.232 56.329 0.160 0.000 1.723 63 c CB -1.056 41.511 42.510 0.094 0.000 1.778 63 c HN 1.038 nan 8.230 nan 0.000 0.572 64 G N -0.195 108.665 108.800 0.099 0.000 3.042 64 G HA2 0.476 4.419 3.960 -0.028 0.000 0.212 64 G HA3 0.476 4.419 3.960 -0.028 0.000 0.212 64 G C 0.703 175.612 174.900 0.015 0.000 1.166 64 G CA 0.839 45.964 45.100 0.042 0.000 0.767 64 G HN 0.831 nan 8.290 nan 0.000 0.546 65 G N -2.068 106.784 108.800 0.086 0.000 2.462 65 G HA2 0.516 4.459 3.960 -0.028 0.000 0.685 65 G HA3 0.516 4.459 3.960 -0.028 0.000 0.685 65 G C -0.097 174.477 174.900 -0.543 0.000 1.295 65 G CA -0.251 44.826 45.100 -0.039 0.000 0.941 65 G HN 1.761 nan 8.290 nan 0.000 0.554 66 G N -2.001 106.265 108.800 -0.890 0.000 2.313 66 G HA2 0.641 4.584 3.960 -0.028 0.000 0.296 66 G HA3 0.641 4.584 3.960 -0.028 0.000 0.296 66 G C -1.647 172.607 174.900 -1.077 0.000 1.356 66 G CA -0.323 43.921 45.100 -1.427 0.000 0.833 66 G HN 1.283 nan 8.290 nan 0.000 0.552 67 Y N -0.227 119.710 120.300 -0.605 0.000 2.429 67 Y HA 0.486 5.021 4.550 -0.026 0.000 0.342 67 Y C 1.571 177.278 175.900 -0.322 0.000 1.004 67 Y CA -1.047 56.849 58.100 -0.340 0.000 1.075 67 Y CB 2.237 40.518 38.460 -0.298 0.000 1.214 67 Y HN 0.438 nan 8.280 nan 0.000 0.455 68 M N 0.167 119.708 119.600 -0.098 0.000 2.132 68 M HA -0.146 4.317 4.480 -0.028 0.000 0.263 68 M C 2.278 178.114 176.300 -0.772 0.000 1.065 68 M CA 2.048 57.101 55.300 -0.411 0.000 1.122 68 M CB -0.783 31.614 32.600 -0.339 0.000 1.365 68 M HN 0.873 nan 8.290 nan 0.000 0.411 69 T N -1.192 113.057 114.554 -0.509 0.000 2.665 69 T HA -0.219 4.114 4.350 -0.028 0.000 0.268 69 T C 1.617 176.015 174.700 -0.502 0.000 1.035 69 T CA 2.166 63.852 62.100 -0.689 0.000 1.151 69 T CB -1.206 67.310 68.868 -0.587 0.000 0.862 69 T HN 0.530 nan 8.240 nan 0.000 0.438 70 N N 1.927 120.453 118.700 -0.289 0.000 2.149 70 N HA 0.009 4.732 4.740 -0.028 0.000 0.188 70 N C 2.313 177.760 175.510 -0.105 0.000 1.019 70 N CA 0.969 53.920 53.050 -0.164 0.000 0.857 70 N CB -0.368 38.016 38.487 -0.171 0.000 0.997 70 N HN 0.604 nan 8.380 nan 0.000 0.426 71 A N 0.817 123.528 122.820 -0.181 0.000 1.898 71 A HA -0.072 4.231 4.320 -0.028 0.000 0.216 71 A C 1.639 179.245 177.584 0.037 0.000 1.181 71 A CA 1.003 53.015 52.037 -0.042 0.000 0.620 71 A CB -0.610 18.347 19.000 -0.073 0.000 0.819 71 A HN 0.149 nan 8.150 nan 0.000 0.442 72 F N -0.082 119.865 119.950 -0.005 0.000 2.134 72 F HA -0.129 4.383 4.527 -0.026 0.000 0.299 72 F C 2.525 178.371 175.800 0.076 0.000 1.097 72 F CA 1.444 59.450 58.000 0.010 0.000 1.264 72 F CB -1.117 37.838 39.000 -0.075 0.000 1.001 72 F HN 0.296 nan 8.300 nan 0.000 0.479 73 Q N -0.314 119.626 119.800 0.234 0.000 2.084 73 Q HA -0.254 4.069 4.340 -0.028 0.000 0.202 73 Q C 2.172 178.253 176.000 0.135 0.000 0.978 73 Q CA 1.754 57.686 55.803 0.215 0.000 0.844 73 Q CB -0.909 27.936 28.738 0.179 0.000 0.898 73 Q HN 0.519 nan 8.270 nan 0.000 0.426 74 Y N -0.491 119.826 120.300 0.028 0.000 2.128 74 Y HA -0.198 4.337 4.550 -0.025 0.000 0.284 74 Y C 1.868 177.758 175.900 -0.015 0.000 1.154 74 Y CA 1.903 59.998 58.100 -0.009 0.000 1.149 74 Y CB -0.447 37.997 38.460 -0.027 0.000 0.976 74 Y HN 0.000 nan 8.280 nan 0.000 0.505 75 V N 1.227 121.067 119.914 -0.123 0.000 2.407 75 V HA -0.331 3.773 4.120 -0.028 0.000 0.248 75 V C 2.476 178.452 176.094 -0.196 0.000 1.055 75 V CA 2.223 64.388 62.300 -0.225 0.000 1.049 75 V CB -0.904 30.946 31.823 0.045 0.000 0.662 75 V HN 0.544 nan 8.190 nan 0.000 0.455 76 Q N 0.125 119.885 119.800 -0.067 0.000 2.030 76 Q HA -0.307 4.016 4.340 -0.028 0.000 0.204 76 Q C 2.300 178.240 176.000 -0.099 0.000 0.986 76 Q CA 2.089 57.865 55.803 -0.045 0.000 0.843 76 Q CB -0.038 28.717 28.738 0.028 0.000 0.904 76 Q HN 0.431 nan 8.270 nan 0.000 0.420 77 K N 0.562 120.890 120.400 -0.121 0.000 2.097 77 K HA -0.099 4.205 4.320 -0.028 0.000 0.205 77 K C 1.522 178.007 176.600 -0.192 0.000 1.050 77 K CA 1.421 57.637 56.287 -0.119 0.000 0.938 77 K CB -0.194 32.262 32.500 -0.074 0.000 0.718 77 K HN 0.213 nan 8.250 nan 0.000 0.442 78 N N 0.156 118.626 118.700 -0.383 0.000 2.467 78 N HA -0.053 4.670 4.740 -0.028 0.000 0.184 78 N C -0.411 174.915 175.510 -0.308 0.000 1.106 78 N CA 0.174 52.941 53.050 -0.471 0.000 0.892 78 N CB 0.222 38.082 38.487 -1.045 0.000 0.969 78 N HN -0.075 nan 8.380 nan 0.000 0.454 79 R N -1.618 118.758 120.500 -0.206 0.000 3.770 79 R HA -0.134 4.189 4.340 -0.028 0.000 0.305 79 R C -0.240 176.029 176.300 -0.052 0.000 1.184 79 R CA 0.936 56.981 56.100 -0.091 0.000 0.823 79 R CB -1.808 28.473 30.300 -0.031 0.000 1.285 79 R HN 0.447 nan 8.270 nan 0.000 0.499 80 G N -1.540 107.179 108.800 -0.135 0.000 2.328 80 G HA2 0.421 4.364 3.960 -0.028 0.000 0.299 80 G HA3 0.421 4.364 3.960 -0.028 0.000 0.299 80 G C -1.653 173.208 174.900 -0.065 0.000 1.435 80 G CA -0.415 44.679 45.100 -0.010 0.000 0.865 80 G HN 0.188 nan 8.290 nan 0.000 0.601 81 I N 0.485 121.133 120.570 0.130 0.000 2.619 81 I HA 0.412 4.565 4.170 -0.028 0.000 0.292 81 I C -0.996 175.299 176.117 0.296 0.000 1.100 81 I CA -0.954 60.474 61.300 0.214 0.000 1.043 81 I CB 1.966 40.046 38.000 0.132 0.000 1.239 81 I HN 0.486 nan 8.210 nan 0.000 0.420 82 D N 4.423 125.050 120.400 0.377 0.000 2.360 82 D HA 0.172 4.795 4.640 -0.028 0.000 0.242 82 D C 0.078 176.466 176.300 0.147 0.000 1.184 82 D CA 0.140 54.287 54.000 0.246 0.000 0.930 82 D CB 1.297 42.272 40.800 0.292 0.000 1.161 82 D HN 0.579 nan 8.370 nan 0.000 0.447 83 S N 0.093 115.860 115.700 0.111 0.000 2.593 83 S HA 0.025 4.478 4.470 -0.028 0.000 0.269 83 S C 1.143 175.796 174.600 0.088 0.000 1.334 83 S CA -0.526 57.722 58.200 0.080 0.000 1.015 83 S CB 1.593 64.831 63.200 0.063 0.000 0.912 83 S HN 0.419 nan 8.310 nan 0.000 0.541 84 E N 1.099 121.337 120.200 0.063 0.000 2.097 84 E HA -0.206 4.127 4.350 -0.028 0.000 0.196 84 E C 1.094 177.752 176.600 0.097 0.000 1.000 84 E CA 2.109 58.553 56.400 0.073 0.000 0.804 84 E CB -0.536 29.200 29.700 0.059 0.000 0.740 84 E HN 0.748 nan 8.360 nan 0.000 0.454 85 D N -0.535 119.912 120.400 0.078 0.000 2.178 85 D HA -0.059 4.564 4.640 -0.028 0.000 0.202 85 D C 1.602 177.946 176.300 0.074 0.000 0.974 85 D CA 1.439 55.481 54.000 0.070 0.000 0.841 85 D CB -0.330 40.501 40.800 0.051 0.000 0.953 85 D HN 0.347 nan 8.370 nan 0.000 0.478 86 A N -0.889 121.983 122.820 0.087 0.000 2.067 86 A HA -0.082 4.221 4.320 -0.028 0.000 0.217 86 A C 0.381 178.043 177.584 0.131 0.000 1.156 86 A CA 0.621 52.705 52.037 0.079 0.000 0.683 86 A CB 0.016 19.056 19.000 0.067 0.000 0.808 86 A HN 0.233 nan 8.150 nan 0.000 0.455 87 Y N 0.243 120.558 120.300 0.025 0.000 2.517 87 Y HA 0.325 4.849 4.550 -0.044 0.000 0.328 87 Y C -3.020 172.907 175.900 0.046 0.000 1.130 87 Y CA -3.501 54.618 58.100 0.032 0.000 1.280 87 Y CB 1.006 39.495 38.460 0.048 0.000 1.101 87 Y HN 0.063 nan 8.280 nan 0.000 0.610 88 P HA 0.045 nan 4.420 nan 0.000 0.272 88 P C -0.718 176.711 177.300 0.214 0.000 1.230 88 P CA 0.034 63.253 63.100 0.198 0.000 0.788 88 P CB 1.088 32.869 31.700 0.136 0.000 0.949 89 Y N 2.334 122.672 120.300 0.062 0.000 2.436 89 Y HA 0.175 4.737 4.550 0.021 0.000 0.336 89 Y C 1.230 177.168 175.900 0.063 0.000 1.049 89 Y CA 0.083 58.210 58.100 0.044 0.000 1.294 89 Y CB 0.390 38.900 38.460 0.084 0.000 1.179 89 Y HN 0.168 nan 8.280 nan 0.000 0.520 90 V N 2.430 122.059 119.914 -0.474 0.000 3.605 90 V HA 0.379 4.482 4.120 -0.028 0.000 0.284 90 V C 1.182 176.964 176.094 -0.519 0.000 1.386 90 V CA 0.504 62.597 62.300 -0.345 0.000 1.053 90 V CB 0.012 31.747 31.823 -0.147 0.000 0.857 90 V HN 1.226 nan 8.190 nan 0.000 0.436 91 G N 0.938 109.092 108.800 -1.078 0.000 2.148 91 G HA2 -0.255 3.688 3.960 -0.028 0.000 0.254 91 G HA3 -0.255 3.688 3.960 -0.028 0.000 0.254 91 G C -0.000 174.764 174.900 -0.226 0.000 0.981 91 G CA 0.747 45.488 45.100 -0.599 0.000 0.670 91 G HN 1.246 nan 8.290 nan 0.000 0.528 92 Q N -1.281 118.392 119.800 -0.211 0.000 2.482 92 Q HA 0.662 4.985 4.340 -0.028 0.000 0.286 92 Q C -0.786 175.175 176.000 -0.065 0.000 1.007 92 Q CA -1.034 54.718 55.803 -0.086 0.000 0.801 92 Q CB 1.411 30.114 28.738 -0.058 0.000 1.455 92 Q HN 0.254 nan 8.270 nan 0.000 0.398 93 E N 0.804 120.994 120.200 -0.016 0.000 2.338 93 E HA 0.144 4.477 4.350 -0.028 0.000 0.272 93 E C -0.829 175.777 176.600 0.009 0.000 1.029 93 E CA 0.254 56.657 56.400 0.006 0.000 0.872 93 E CB 0.818 30.533 29.700 0.026 0.000 1.015 93 E HN 0.516 nan 8.360 nan 0.000 0.417 94 E N 1.597 121.814 120.200 0.029 0.000 2.446 94 E HA 0.253 4.586 4.350 -0.028 0.000 0.267 94 E C -1.045 175.589 176.600 0.056 0.000 0.955 94 E CA -0.954 55.469 56.400 0.039 0.000 0.842 94 E CB 1.670 31.401 29.700 0.051 0.000 1.504 94 E HN 0.322 nan 8.360 nan 0.000 0.438 95 S N 0.221 115.951 115.700 0.051 0.000 2.579 95 S HA 0.007 4.460 4.470 -0.028 0.000 0.275 95 S C -0.069 174.592 174.600 0.103 0.000 1.345 95 S CA -0.447 57.786 58.200 0.056 0.000 1.031 95 S CB 0.391 63.612 63.200 0.035 0.000 0.892 95 S HN 0.548 nan 8.310 nan 0.000 0.529 96 c N 5.711 124.378 118.600 0.111 0.000 2.651 96 c HA 0.320 4.873 4.570 -0.028 0.000 0.410 96 c C 0.725 174.919 174.090 0.174 0.000 1.372 96 c CA -0.027 56.412 56.329 0.183 0.000 1.707 96 c CB -1.844 40.756 42.510 0.150 0.000 2.501 96 c HN 0.861 nan 8.230 nan 0.000 0.598 97 M N 6.509 126.232 119.600 0.204 0.000 2.911 97 M HA 0.163 4.626 4.480 -0.028 0.000 0.381 97 M C -0.404 175.877 176.300 -0.031 0.000 1.287 97 M CA -0.333 54.939 55.300 -0.047 0.000 0.858 97 M CB 0.052 32.458 32.600 -0.324 0.000 1.385 97 M HN 0.802 nan 8.290 nan 0.000 0.504 98 Y N 1.817 122.237 120.300 0.200 0.000 2.620 98 Y HA 0.187 4.718 4.550 -0.031 0.000 0.330 98 Y C -0.221 175.740 175.900 0.101 0.000 1.186 98 Y CA 0.516 58.770 58.100 0.257 0.000 1.467 98 Y CB 0.380 39.023 38.460 0.305 0.000 1.262 98 Y HN 0.243 nan 8.280 nan 0.000 0.550 99 N N 8.080 126.350 118.700 -0.717 0.000 2.399 99 N HA 0.339 5.062 4.740 -0.028 0.000 0.284 99 N C -2.313 172.690 175.510 -0.844 0.000 1.025 99 N CA -2.544 50.149 53.050 -0.594 0.000 0.885 99 N CB 2.104 40.414 38.487 -0.295 0.000 1.339 99 N HN 0.344 nan 8.380 nan 0.000 0.487 100 P HA -0.105 nan 4.420 nan 0.000 0.223 100 P C 0.970 178.188 177.300 -0.136 0.000 1.144 100 P CA 1.175 64.118 63.100 -0.262 0.000 0.783 100 P CB 0.034 31.735 31.700 0.001 0.000 0.771 101 T N -3.891 110.578 114.554 -0.142 0.000 3.055 101 T HA 0.060 4.393 4.350 -0.028 0.000 0.265 101 T C 1.867 176.530 174.700 -0.062 0.000 1.111 101 T CA 1.066 63.121 62.100 -0.074 0.000 1.118 101 T CB -1.125 67.707 68.868 -0.059 0.000 0.909 101 T HN 0.100 nan 8.240 nan 0.000 0.501 102 G N 0.670 109.413 108.800 -0.094 0.000 3.141 102 G HA2 0.146 4.090 3.960 -0.028 0.000 0.218 102 G HA3 0.146 4.090 3.960 -0.028 0.000 0.218 102 G C 0.338 175.248 174.900 0.017 0.000 1.170 102 G CA -0.610 44.469 45.100 -0.034 0.000 0.769 102 G HN 0.579 nan 8.290 nan 0.000 0.546 103 K N 0.684 121.097 120.400 0.022 0.000 2.484 103 K HA 0.310 4.613 4.320 -0.028 0.000 0.280 103 K C 0.783 177.431 176.600 0.080 0.000 1.013 103 K CA 0.429 56.780 56.287 0.107 0.000 1.029 103 K CB 0.709 33.285 32.500 0.127 0.000 0.902 103 K HN 0.028 nan 8.250 nan 0.000 0.481 104 A N 3.158 126.033 122.820 0.091 0.000 2.474 104 A HA 0.431 4.735 4.320 -0.028 0.000 0.221 104 A C -0.277 177.339 177.584 0.053 0.000 1.298 104 A CA 0.457 52.531 52.037 0.061 0.000 1.008 104 A CB 0.637 19.672 19.000 0.058 0.000 1.217 104 A HN 0.739 nan 8.150 nan 0.000 0.553 105 A N -0.243 122.616 122.820 0.064 0.000 2.610 105 A HA 0.699 5.002 4.320 -0.028 0.000 0.291 105 A C -1.344 176.268 177.584 0.047 0.000 1.086 105 A CA -0.642 51.423 52.037 0.046 0.000 0.677 105 A CB 1.058 20.084 19.000 0.043 0.000 1.278 105 A HN 0.065 nan 8.150 nan 0.000 0.414 106 K N -0.669 119.749 120.400 0.030 0.000 2.444 106 K HA 0.720 5.023 4.320 -0.028 0.000 0.252 106 K C -1.502 175.108 176.600 0.016 0.000 0.993 106 K CA -0.527 55.771 56.287 0.018 0.000 0.847 106 K CB 2.150 34.656 32.500 0.011 0.000 1.340 106 K HN 0.878 nan 8.250 nan 0.000 0.446 107 C N 0.854 120.160 119.300 0.011 0.000 2.609 107 C HA 0.458 4.901 4.460 -0.028 0.000 0.313 107 C C 0.005 174.999 174.990 0.007 0.000 1.175 107 C CA -0.523 58.505 59.018 0.017 0.000 1.434 107 C CB 0.735 28.512 27.740 0.061 0.000 2.005 107 C HN 0.924 nan 8.230 nan 0.000 0.471 108 R N 3.322 123.821 120.500 -0.001 0.000 2.609 108 R HA 0.479 4.803 4.340 -0.028 0.000 0.326 108 R C 0.818 177.103 176.300 -0.024 0.000 1.090 108 R CA 0.593 56.686 56.100 -0.012 0.000 1.072 108 R CB 0.493 30.783 30.300 -0.017 0.000 1.330 108 R HN 1.162 nan 8.270 nan 0.000 0.572 109 G N 0.819 109.622 108.800 0.005 0.000 2.318 109 G HA2 -0.118 3.825 3.960 -0.028 0.000 0.367 109 G HA3 -0.118 3.825 3.960 -0.028 0.000 0.367 109 G C -1.620 173.286 174.900 0.011 0.000 1.260 109 G CA -0.685 44.402 45.100 -0.021 0.000 1.055 109 G HN 0.212 nan 8.290 nan 0.000 0.484 110 Y N -1.907 118.304 120.300 -0.149 0.000 2.689 110 Y HA 0.898 5.432 4.550 -0.026 0.000 0.333 110 Y C -0.523 175.167 175.900 -0.350 0.000 1.208 110 Y CA -1.564 56.357 58.100 -0.299 0.000 1.055 110 Y CB 0.935 39.267 38.460 -0.213 0.000 1.304 110 Y HN 0.779 nan 8.280 nan 0.000 0.455 111 R N 0.848 121.030 120.500 -0.530 0.000 2.744 111 R HA 0.473 4.796 4.340 -0.028 0.000 0.279 111 R C -1.594 174.475 176.300 -0.385 0.000 0.977 111 R CA -1.091 54.682 56.100 -0.544 0.000 0.906 111 R CB 2.720 32.577 30.300 -0.739 0.000 1.197 111 R HN 0.860 nan 8.270 nan 0.000 0.463 112 E N 1.769 121.881 120.200 -0.147 0.000 2.179 112 E HA 0.274 4.607 4.350 -0.028 0.000 0.275 112 E C -0.835 175.760 176.600 -0.009 0.000 0.945 112 E CA -0.762 55.619 56.400 -0.032 0.000 0.792 112 E CB 0.975 30.695 29.700 0.034 0.000 1.125 112 E HN 0.282 nan 8.360 nan 0.000 0.397 113 I N 6.368 126.966 120.570 0.047 0.000 2.588 113 I HA 0.149 4.302 4.170 -0.028 0.000 0.283 113 I C -1.901 174.240 176.117 0.041 0.000 1.119 113 I CA -2.051 59.295 61.300 0.078 0.000 1.419 113 I CB 0.216 38.270 38.000 0.090 0.000 1.394 113 I HN 0.543 nan 8.210 nan 0.000 0.562 114 P HA -0.056 nan 4.420 nan 0.000 0.264 114 P C -0.259 177.055 177.300 0.023 0.000 1.183 114 P CA -0.118 62.998 63.100 0.026 0.000 0.763 114 P CB 0.298 32.016 31.700 0.029 0.000 0.807 115 E N 2.006 122.214 120.200 0.014 0.000 2.415 115 E HA 0.165 4.498 4.350 -0.028 0.000 0.260 115 E C 1.127 177.738 176.600 0.019 0.000 1.016 115 E CA 0.734 57.140 56.400 0.011 0.000 0.924 115 E CB -0.497 29.204 29.700 0.002 0.000 0.961 115 E HN 0.793 nan 8.360 nan 0.000 0.459 116 G N 4.335 113.149 108.800 0.022 0.000 2.176 116 G HA2 -0.282 3.661 3.960 -0.028 0.000 0.253 116 G HA3 -0.282 3.661 3.960 -0.028 0.000 0.253 116 G C 0.236 175.166 174.900 0.050 0.000 0.979 116 G CA 0.224 45.345 45.100 0.035 0.000 0.641 116 G HN 0.599 nan 8.290 nan 0.000 0.530 117 N N 1.140 119.869 118.700 0.048 0.000 2.521 117 N HA 0.321 5.044 4.740 -0.028 0.000 0.236 117 N C 1.215 176.779 175.510 0.089 0.000 1.067 117 N CA -0.014 53.073 53.050 0.062 0.000 0.939 117 N CB 0.473 38.989 38.487 0.050 0.000 1.201 117 N HN 0.527 nan 8.380 nan 0.000 0.511 118 E N 1.871 122.149 120.200 0.131 0.000 2.204 118 E HA -0.112 4.222 4.350 -0.028 0.000 0.194 118 E C 1.036 177.772 176.600 0.228 0.000 0.989 118 E CA 0.813 57.357 56.400 0.241 0.000 0.824 118 E CB 0.404 30.291 29.700 0.310 0.000 0.756 118 E HN 0.535 nan 8.360 nan 0.000 0.477 119 K N 0.296 120.767 120.400 0.117 0.000 2.057 119 K HA -0.071 4.232 4.320 -0.028 0.000 0.206 119 K C 2.163 178.805 176.600 0.070 0.000 1.050 119 K CA 0.892 57.217 56.287 0.063 0.000 0.935 119 K CB -0.046 32.473 32.500 0.032 0.000 0.715 119 K HN 0.019 nan 8.250 nan 0.000 0.439 120 A N 1.448 124.315 122.820 0.077 0.000 1.902 120 A HA -0.165 4.139 4.320 -0.028 0.000 0.217 120 A C 2.063 179.705 177.584 0.096 0.000 1.181 120 A CA 1.112 53.195 52.037 0.077 0.000 0.623 120 A CB -0.500 18.542 19.000 0.071 0.000 0.818 120 A HN 0.236 nan 8.150 nan 0.000 0.443 121 L N 0.003 121.290 121.223 0.107 0.000 2.046 121 L HA -0.144 4.179 4.340 -0.028 0.000 0.208 121 L C 2.277 179.259 176.870 0.186 0.000 1.077 121 L CA 2.541 57.428 54.840 0.079 0.000 0.747 121 L CB -0.501 41.507 42.059 -0.085 0.000 0.896 121 L HN 0.453 nan 8.230 nan 0.000 0.432 122 K N -0.769 119.794 120.400 0.271 0.000 2.057 122 K HA -0.164 4.139 4.320 -0.028 0.000 0.206 122 K C 2.275 178.901 176.600 0.043 0.000 1.050 122 K CA 1.227 57.572 56.287 0.097 0.000 0.935 122 K CB -0.047 32.324 32.500 -0.215 0.000 0.715 122 K HN 0.315 nan 8.250 nan 0.000 0.439 123 R N 0.029 120.559 120.500 0.050 0.000 2.096 123 R HA -0.098 4.225 4.340 -0.028 0.000 0.235 123 R C 2.387 178.724 176.300 0.060 0.000 1.127 123 R CA 1.140 57.274 56.100 0.057 0.000 0.968 123 R CB -0.324 30.003 30.300 0.045 0.000 0.861 123 R HN 0.224 nan 8.270 nan 0.000 0.440 124 A N 0.798 123.653 122.820 0.059 0.000 1.865 124 A HA -0.155 4.149 4.320 -0.028 0.000 0.217 124 A C 2.362 179.928 177.584 -0.031 0.000 1.191 124 A CA 1.712 53.733 52.037 -0.027 0.000 0.623 124 A CB -0.734 18.305 19.000 0.065 0.000 0.826 124 A HN 0.124 nan 8.150 nan 0.000 0.444 125 V N -0.149 119.847 119.914 0.137 0.000 2.332 125 V HA -0.264 3.839 4.120 -0.028 0.000 0.248 125 V C 3.033 179.356 176.094 0.383 0.000 1.055 125 V CA 2.051 64.528 62.300 0.294 0.000 1.038 125 V CB -1.315 30.834 31.823 0.542 0.000 0.651 125 V HN 0.643 nan 8.190 nan 0.000 0.450 126 A N -0.029 123.002 122.820 0.352 0.000 1.898 126 A HA -0.175 4.128 4.320 -0.028 0.000 0.216 126 A C 2.366 180.053 177.584 0.171 0.000 1.181 126 A CA 1.746 53.955 52.037 0.286 0.000 0.620 126 A CB -0.355 18.794 19.000 0.249 0.000 0.819 126 A HN 0.538 nan 8.150 nan 0.000 0.442 127 R N -1.516 119.030 120.500 0.078 0.000 2.265 127 R HA 0.198 4.521 4.340 -0.028 0.000 0.194 127 R C 1.452 177.708 176.300 -0.073 0.000 0.931 127 R CA 0.778 56.884 56.100 0.009 0.000 1.032 127 R CB 0.216 30.510 30.300 -0.010 0.000 0.980 127 R HN 0.394 nan 8.270 nan 0.000 0.497 128 V N -0.855 118.954 119.914 -0.176 0.000 2.721 128 V HA 0.373 4.476 4.120 -0.028 0.000 0.236 128 V C 0.971 176.924 176.094 -0.236 0.000 1.116 128 V CA 1.048 63.155 62.300 -0.322 0.000 1.148 128 V CB 0.721 32.059 31.823 -0.808 0.000 0.886 128 V HN 0.556 nan 8.190 nan 0.000 0.490 129 G N -0.171 108.434 108.800 -0.324 0.000 2.293 129 G HA2 0.037 3.980 3.960 -0.028 0.000 0.282 129 G HA3 0.037 3.980 3.960 -0.028 0.000 0.282 129 G C -3.218 171.406 174.900 -0.460 0.000 1.299 129 G CA -0.761 43.898 45.100 -0.734 0.000 1.018 129 G HN 0.128 nan 8.290 nan 0.000 0.478 130 P HA 0.351 nan 4.420 nan 0.000 0.260 130 P C -0.203 177.106 177.300 0.015 0.000 1.172 130 P CA 0.073 63.132 63.100 -0.068 0.000 0.760 130 P CB 0.868 32.574 31.700 0.010 0.000 0.773 131 V N 3.970 123.928 119.914 0.074 0.000 2.495 131 V HA 0.210 4.314 4.120 -0.028 0.000 0.298 131 V C 0.251 176.415 176.094 0.117 0.000 1.031 131 V CA -0.481 61.893 62.300 0.123 0.000 0.871 131 V CB 1.976 33.861 31.823 0.104 0.000 0.988 131 V HN 0.402 nan 8.190 nan 0.000 0.432 132 S N 3.778 119.582 115.700 0.174 0.000 2.516 132 S HA 0.440 4.893 4.470 -0.028 0.000 0.282 132 S C -0.120 174.516 174.600 0.060 0.000 1.286 132 S CA -0.353 57.926 58.200 0.132 0.000 1.066 132 S CB 0.819 64.147 63.200 0.214 0.000 0.884 132 S HN 0.868 nan 8.310 nan 0.000 0.491 133 V N 0.275 120.185 119.914 -0.007 0.000 2.962 133 V HA 1.007 5.110 4.120 -0.028 0.000 0.313 133 V C -0.339 175.714 176.094 -0.068 0.000 1.099 133 V CA -1.287 60.982 62.300 -0.051 0.000 0.971 133 V CB 1.553 33.306 31.823 -0.117 0.000 1.028 133 V HN 0.865 nan 8.190 nan 0.000 0.430 134 A N 4.590 127.375 122.820 -0.057 0.000 2.337 134 A HA 1.001 5.305 4.320 -0.028 0.000 0.329 134 A C -0.409 177.136 177.584 -0.065 0.000 1.146 134 A CA -0.619 51.382 52.037 -0.061 0.000 0.800 134 A CB 1.076 20.070 19.000 -0.011 0.000 1.220 134 A HN 1.882 nan 8.150 nan 0.000 0.472 135 I N -1.731 118.789 120.570 -0.084 0.000 3.191 135 I HA 0.565 4.718 4.170 -0.028 0.000 0.313 135 I C -1.106 174.945 176.117 -0.111 0.000 1.193 135 I CA -0.994 60.250 61.300 -0.094 0.000 0.968 135 I CB 2.143 40.066 38.000 -0.127 0.000 1.262 135 I HN 0.431 nan 8.210 nan 0.000 0.456 136 D N 2.918 123.251 120.400 -0.112 0.000 2.352 136 D HA 0.454 5.077 4.640 -0.028 0.000 0.245 136 D C 0.385 176.500 176.300 -0.307 0.000 1.224 136 D CA -0.037 53.883 54.000 -0.133 0.000 0.879 136 D CB 1.487 42.250 40.800 -0.062 0.000 1.057 136 D HN 0.732 nan 8.370 nan 0.000 0.491 137 A N 2.920 125.495 122.820 -0.407 0.000 2.500 137 A HA 0.103 4.407 4.320 -0.028 0.000 0.267 137 A C 1.670 179.066 177.584 -0.314 0.000 1.290 137 A CA 0.184 51.723 52.037 -0.830 0.000 0.928 137 A CB -0.190 18.221 19.000 -0.983 0.000 1.066 137 A HN 0.489 nan 8.150 nan 0.000 0.516 138 S N -0.363 115.253 115.700 -0.140 0.000 2.489 138 S HA 0.178 4.632 4.470 -0.028 0.000 0.228 138 S C 0.654 175.268 174.600 0.022 0.000 0.995 138 S CA -0.057 58.123 58.200 -0.034 0.000 0.934 138 S CB -0.566 62.618 63.200 -0.026 0.000 0.771 138 S HN 0.424 nan 8.310 nan 0.000 0.522 139 L N 2.067 123.325 121.223 0.058 0.000 2.417 139 L HA 0.226 4.549 4.340 -0.028 0.000 0.268 139 L C 1.767 178.664 176.870 0.046 0.000 1.158 139 L CA -0.466 54.415 54.840 0.069 0.000 0.819 139 L CB 0.300 42.432 42.059 0.122 0.000 1.112 139 L HN 0.120 nan 8.230 nan 0.000 0.458 140 T N -0.254 114.281 114.554 -0.032 0.000 2.653 140 T HA -0.235 4.098 4.350 -0.028 0.000 0.268 140 T C 1.959 176.296 174.700 -0.605 0.000 1.035 140 T CA 1.993 64.008 62.100 -0.142 0.000 1.154 140 T CB -0.239 68.613 68.868 -0.025 0.000 0.862 140 T HN 0.878 nan 8.240 nan 0.000 0.441 141 S N 1.408 116.707 115.700 -0.667 0.000 2.383 141 S HA -0.142 4.311 4.470 -0.028 0.000 0.229 141 S C 1.822 176.206 174.600 -0.360 0.000 1.030 141 S CA 1.013 58.625 58.200 -0.980 0.000 1.002 141 S CB -0.990 62.154 63.200 -0.093 0.000 0.829 141 S HN 0.473 nan 8.310 nan 0.000 0.467 142 F N 2.572 122.389 119.950 -0.222 0.000 2.102 142 F HA -0.062 4.447 4.527 -0.030 0.000 0.298 142 F C 2.659 178.502 175.800 0.071 0.000 1.105 142 F CA 1.919 59.700 58.000 -0.366 0.000 1.239 142 F CB -0.544 38.319 39.000 -0.227 0.000 0.991 142 F HN 0.211 nan 8.300 nan 0.000 0.474 143 Q N -0.673 119.279 119.800 0.253 0.000 2.167 143 Q HA -0.164 4.159 4.340 -0.028 0.000 0.202 143 Q C 1.713 177.966 176.000 0.423 0.000 0.970 143 Q CA 1.646 57.741 55.803 0.486 0.000 0.855 143 Q CB -0.475 28.433 28.738 0.283 0.000 0.911 143 Q HN 0.648 nan 8.270 nan 0.000 0.438 144 F N -1.998 118.062 119.950 0.183 0.000 2.732 144 F HA 0.203 4.713 4.527 -0.029 0.000 0.303 144 F C 0.174 175.932 175.800 -0.070 0.000 1.110 144 F CA -1.492 56.537 58.000 0.048 0.000 1.355 144 F CB -1.185 37.844 39.000 0.048 0.000 1.081 144 F HN -0.120 nan 8.300 nan 0.000 0.565 145 Y N 2.601 122.891 120.300 -0.017 0.000 2.904 145 Y HA 0.171 4.704 4.550 -0.029 0.000 0.336 145 Y C 1.490 177.199 175.900 -0.318 0.000 1.263 145 Y CA 0.420 58.407 58.100 -0.189 0.000 1.547 145 Y CB 0.879 39.046 38.460 -0.489 0.000 1.272 145 Y HN 0.281 nan 8.280 nan 0.000 0.596 146 S N 2.906 118.038 115.700 -0.947 0.000 2.769 146 S HA 0.357 4.810 4.470 -0.028 0.000 0.258 146 S C -0.194 173.868 174.600 -0.897 0.000 1.080 146 S CA -0.306 57.427 58.200 -0.779 0.000 0.943 146 S CB 0.399 63.364 63.200 -0.391 0.000 0.893 146 S HN 0.579 nan 8.310 nan 0.000 0.490 147 K N -0.113 119.666 120.400 -1.036 0.000 2.575 147 K HA 0.549 4.852 4.320 -0.028 0.000 0.279 147 K C -0.324 176.128 176.600 -0.248 0.000 0.969 147 K CA 0.070 56.079 56.287 -0.462 0.000 0.868 147 K CB 1.652 34.007 32.500 -0.241 0.000 1.457 147 K HN 0.586 nan 8.250 nan 0.000 0.426 148 G N -0.033 108.778 108.800 0.018 0.000 2.725 148 G HA2 -0.189 3.754 3.960 -0.028 0.000 0.220 148 G HA3 -0.189 3.754 3.960 -0.028 0.000 0.220 148 G C -1.315 173.757 174.900 0.287 0.000 1.357 148 G CA -0.554 44.623 45.100 0.128 0.000 0.866 148 G HN 0.427 nan 8.290 nan 0.000 0.548 149 V N 0.978 121.040 119.914 0.247 0.000 2.364 149 V HA 0.437 4.540 4.120 -0.028 0.000 0.272 149 V C 0.242 176.550 176.094 0.356 0.000 1.036 149 V CA -0.373 62.092 62.300 0.275 0.000 0.880 149 V CB 1.077 33.030 31.823 0.216 0.000 0.991 149 V HN 0.825 nan 8.190 nan 0.000 0.460 150 Y N 6.585 127.050 120.300 0.276 0.000 2.496 150 Y HA 0.405 4.939 4.550 -0.026 0.000 0.334 150 Y C -0.727 175.368 175.900 0.325 0.000 1.080 150 Y CA -0.193 58.080 58.100 0.287 0.000 1.355 150 Y CB 0.277 38.841 38.460 0.173 0.000 1.193 150 Y HN 0.641 nan 8.280 nan 0.000 0.523 151 Y N 6.165 126.200 120.300 -0.441 0.000 2.441 151 Y HA 0.391 4.924 4.550 -0.028 0.000 0.334 151 Y C -1.966 173.617 175.900 -0.527 0.000 1.061 151 Y CA -1.107 56.748 58.100 -0.408 0.000 1.032 151 Y CB 1.285 39.680 38.460 -0.108 0.000 1.266 151 Y HN 0.672 nan 8.280 nan 0.000 0.441 152 D N 4.465 124.191 120.400 -1.124 0.000 2.855 152 D HA 0.146 4.769 4.640 -0.028 0.000 0.241 152 D C 0.323 176.186 176.300 -0.729 0.000 1.277 152 D CA -0.344 53.243 54.000 -0.688 0.000 0.918 152 D CB 1.742 42.329 40.800 -0.355 0.000 1.462 152 D HN 0.843 nan 8.370 nan 0.000 0.559 153 E N 0.985 120.886 120.200 -0.499 0.000 2.267 153 E HA -0.109 4.225 4.350 -0.028 0.000 0.197 153 E C 1.086 177.604 176.600 -0.137 0.000 0.998 153 E CA 1.101 57.350 56.400 -0.252 0.000 0.830 153 E CB -0.010 29.679 29.700 -0.019 0.000 0.751 153 E HN 0.109 nan 8.360 nan 0.000 0.491 154 S N -0.468 115.164 115.700 -0.113 0.000 2.522 154 S HA 0.022 4.475 4.470 -0.028 0.000 0.227 154 S C 0.591 175.168 174.600 -0.040 0.000 0.986 154 S CA -0.022 58.150 58.200 -0.047 0.000 0.929 154 S CB -0.302 62.890 63.200 -0.014 0.000 0.769 154 S HN 0.469 nan 8.310 nan 0.000 0.529 155 c N 3.649 122.206 118.600 -0.072 0.000 2.634 155 c HA 0.186 4.740 4.570 -0.028 0.000 0.418 155 c C 0.570 174.649 174.090 -0.018 0.000 1.373 155 c CA -0.587 55.726 56.329 -0.026 0.000 1.756 155 c CB -0.903 41.594 42.510 -0.021 0.000 2.589 155 c HN 0.389 nan 8.230 nan 0.000 0.602 156 N N 2.076 120.773 118.700 -0.005 0.000 2.485 156 N HA 0.139 4.862 4.740 -0.028 0.000 0.243 156 N C 0.960 176.472 175.510 0.004 0.000 0.987 156 N CA 0.111 53.161 53.050 0.000 0.000 0.940 156 N CB 1.324 39.811 38.487 -0.000 0.000 1.122 156 N HN 0.781 nan 8.380 nan 0.000 0.509 157 S N 1.886 117.595 115.700 0.014 0.000 2.500 157 S HA -0.079 4.375 4.470 -0.028 0.000 0.239 157 S C 0.600 175.207 174.600 0.012 0.000 0.989 157 S CA 0.770 58.982 58.200 0.019 0.000 0.951 157 S CB 0.112 63.331 63.200 0.033 0.000 0.759 157 S HN 0.464 nan 8.310 nan 0.000 0.523 158 D N 1.453 121.859 120.400 0.010 0.000 2.354 158 D HA 0.114 4.738 4.640 -0.028 0.000 0.209 158 D C 0.292 176.596 176.300 0.005 0.000 1.015 158 D CA 0.280 54.285 54.000 0.008 0.000 0.867 158 D CB -0.333 40.472 40.800 0.008 0.000 0.933 158 D HN 0.421 nan 8.370 nan 0.000 0.520 159 N N 1.277 119.978 118.700 0.001 0.000 3.229 159 N HA 0.088 4.812 4.740 -0.028 0.000 0.275 159 N C -0.925 174.580 175.510 -0.009 0.000 1.225 159 N CA -0.107 52.941 53.050 -0.003 0.000 1.119 159 N CB -0.346 38.137 38.487 -0.007 0.000 1.392 159 N HN 0.003 nan 8.380 nan 0.000 0.520 160 L N 2.357 123.580 121.223 0.000 0.000 2.315 160 L HA 0.269 4.592 4.340 -0.028 0.000 0.283 160 L C 0.569 177.439 176.870 -0.001 0.000 1.089 160 L CA -0.381 54.458 54.840 -0.002 0.000 0.833 160 L CB 0.446 42.516 42.059 0.018 0.000 1.170 160 L HN 0.519 nan 8.230 nan 0.000 0.442 161 N N 0.163 118.857 118.700 -0.009 0.000 2.082 161 N HA 0.090 4.814 4.740 -0.028 0.000 0.228 161 N C -0.318 175.232 175.510 0.066 0.000 1.341 161 N CA -0.499 52.554 53.050 0.005 0.000 0.873 161 N CB 0.391 38.875 38.487 -0.004 0.000 1.137 161 N HN 0.552 nan 8.380 nan 0.000 0.505 162 H N 0.130 119.134 119.070 -0.109 0.000 3.029 162 H HA 0.743 5.281 4.556 -0.030 0.000 0.358 162 H C -1.701 173.544 175.328 -0.138 0.000 1.129 162 H CA -0.765 55.203 56.048 -0.132 0.000 1.230 162 H CB 1.694 31.320 29.762 -0.226 0.000 1.827 162 H HN 0.252 nan 8.280 nan 0.000 0.530 163 A N 3.882 126.341 122.820 -0.601 0.000 2.292 163 A HA 0.732 5.035 4.320 -0.028 0.000 0.319 163 A C -0.543 176.711 177.584 -0.549 0.000 1.206 163 A CA 0.135 51.927 52.037 -0.407 0.000 0.835 163 A CB 0.274 19.169 19.000 -0.175 0.000 1.164 163 A HN 0.823 nan 8.150 nan 0.000 0.505 164 V N -0.059 119.672 119.914 -0.305 0.000 3.103 164 V HA 0.881 4.985 4.120 -0.028 0.000 0.311 164 V C -1.120 174.918 176.094 -0.093 0.000 1.322 164 V CA -0.936 61.229 62.300 -0.225 0.000 1.063 164 V CB 1.584 33.304 31.823 -0.171 0.000 1.090 164 V HN 1.092 nan 8.190 nan 0.000 0.462 165 L N 1.432 122.634 121.223 -0.035 0.000 2.404 165 L HA 0.911 5.234 4.340 -0.028 0.000 0.272 165 L C 0.086 177.011 176.870 0.091 0.000 0.980 165 L CA -0.286 54.575 54.840 0.035 0.000 0.836 165 L CB 1.236 43.327 42.059 0.054 0.000 1.238 165 L HN 1.208 nan 8.230 nan 0.000 0.408 166 A N 4.319 127.190 122.820 0.085 0.000 2.347 166 A HA 0.500 4.803 4.320 -0.028 0.000 0.287 166 A C 0.657 178.378 177.584 0.228 0.000 1.199 166 A CA 0.161 52.287 52.037 0.148 0.000 0.851 166 A CB 0.228 19.238 19.000 0.017 0.000 1.118 166 A HN 1.269 nan 8.150 nan 0.000 0.525 167 V N 0.702 120.796 119.914 0.300 0.000 3.276 167 V HA 0.672 4.776 4.120 -0.028 0.000 0.319 167 V C 0.546 176.860 176.094 0.367 0.000 1.427 167 V CA 0.455 62.952 62.300 0.329 0.000 1.102 167 V CB -0.781 31.228 31.823 0.309 0.000 1.020 167 V HN 1.686 nan 8.190 nan 0.000 0.456 168 G N 0.081 109.101 108.800 0.366 0.000 2.324 168 G HA2 0.499 4.442 3.960 -0.028 0.000 0.293 168 G HA3 0.499 4.442 3.960 -0.028 0.000 0.293 168 G C -1.613 173.504 174.900 0.363 0.000 1.297 168 G CA -0.080 45.137 45.100 0.195 0.000 0.853 168 G HN 1.193 nan 8.290 nan 0.000 0.535 169 Y N -2.274 118.106 120.300 0.134 0.000 2.624 169 Y HA 0.894 5.427 4.550 -0.028 0.000 0.334 169 Y C 0.295 176.063 175.900 -0.220 0.000 1.155 169 Y CA -0.482 57.602 58.100 -0.028 0.000 1.046 169 Y CB 1.222 39.556 38.460 -0.211 0.000 1.316 169 Y HN 1.952 nan 8.280 nan 0.000 0.457 170 G N 0.667 109.212 108.800 -0.425 0.000 2.450 170 G HA2 0.480 4.423 3.960 -0.028 0.000 0.273 170 G HA3 0.480 4.423 3.960 -0.028 0.000 0.273 170 G C -2.345 172.098 174.900 -0.761 0.000 1.221 170 G CA -0.392 44.402 45.100 -0.509 0.000 0.900 170 G HN 1.063 nan 8.290 nan 0.000 0.483 171 I N 0.160 120.453 120.570 -0.462 0.000 2.656 171 I HA 0.663 4.817 4.170 -0.028 0.000 0.292 171 I C -1.393 174.752 176.117 0.048 0.000 1.144 171 I CA -0.691 60.485 61.300 -0.207 0.000 1.038 171 I CB 2.304 40.227 38.000 -0.127 0.000 1.244 171 I HN 0.601 nan 8.210 nan 0.000 0.420 172 Q N 6.801 126.702 119.800 0.169 0.000 2.290 172 Q HA 0.386 4.709 4.340 -0.028 0.000 0.269 172 Q C -0.890 175.161 176.000 0.085 0.000 1.016 172 Q CA -0.619 55.274 55.803 0.150 0.000 0.754 172 Q CB 1.491 30.340 28.738 0.184 0.000 1.247 172 Q HN 0.638 nan 8.270 nan 0.000 0.451 173 K N 2.782 123.210 120.400 0.047 0.000 3.077 173 K HA -0.291 4.012 4.320 -0.028 0.000 0.264 173 K C 0.565 177.176 176.600 0.019 0.000 1.008 173 K CA 0.746 57.050 56.287 0.028 0.000 0.740 173 K CB -1.733 30.784 32.500 0.029 0.000 1.273 173 K HN 1.148 nan 8.250 nan 0.000 0.477 174 G N -0.658 108.148 108.800 0.010 0.000 2.179 174 G HA2 -0.340 3.603 3.960 -0.028 0.000 0.260 174 G HA3 -0.340 3.603 3.960 -0.028 0.000 0.260 174 G C -0.288 174.607 174.900 -0.009 0.000 0.977 174 G CA 0.374 45.471 45.100 -0.006 0.000 0.641 174 G HN 0.522 nan 8.290 nan 0.000 0.533 175 N N 0.948 119.659 118.700 0.018 0.000 2.469 175 N HA 0.460 5.183 4.740 -0.028 0.000 0.253 175 N C -0.105 175.421 175.510 0.028 0.000 0.970 175 N CA -0.597 52.469 53.050 0.026 0.000 0.940 175 N CB 1.086 39.613 38.487 0.066 0.000 1.128 175 N HN 0.230 nan 8.380 nan 0.000 0.503 176 K N 2.911 123.279 120.400 -0.053 0.000 2.401 176 K HA 0.053 4.357 4.320 -0.028 0.000 0.278 176 K C -0.079 176.458 176.600 -0.105 0.000 1.018 176 K CA 0.110 56.303 56.287 -0.158 0.000 0.981 176 K CB 0.209 32.592 32.500 -0.196 0.000 0.933 176 K HN 0.681 nan 8.250 nan 0.000 0.477 177 H N 0.113 119.101 119.070 -0.137 0.000 2.946 177 H HA 0.295 4.835 4.556 -0.028 0.000 0.365 177 H C -1.283 173.915 175.328 -0.217 0.000 1.197 177 H CA -1.198 54.787 56.048 -0.105 0.000 1.131 177 H CB 0.678 30.470 29.762 0.050 0.000 1.849 177 H HN 0.509 nan 8.280 nan 0.000 0.555 178 W N 1.370 122.894 121.300 0.373 0.000 2.365 178 W HA 0.471 5.115 4.660 -0.027 0.000 0.316 178 W C 0.017 176.745 176.519 0.347 0.000 1.164 178 W CA -0.899 56.654 57.345 0.348 0.000 1.204 178 W CB 1.002 30.608 29.460 0.244 0.000 1.213 178 W HN 0.305 nan 8.180 nan 0.000 0.539 179 I N 5.521 126.421 120.570 0.550 0.000 2.337 179 I HA 0.132 4.285 4.170 -0.028 0.000 0.291 179 I C -0.211 176.124 176.117 0.362 0.000 1.046 179 I CA -0.362 61.139 61.300 0.336 0.000 1.324 179 I CB 0.016 38.142 38.000 0.210 0.000 1.409 179 I HN 0.130 nan 8.210 nan 0.000 0.494 180 I N 6.887 127.659 120.570 0.337 0.000 2.362 180 I HA 0.276 4.429 4.170 -0.028 0.000 0.289 180 I C 0.129 176.413 176.117 0.279 0.000 0.994 180 I CA -0.680 60.787 61.300 0.277 0.000 1.158 180 I CB 1.494 39.624 38.000 0.216 0.000 1.315 180 I HN 0.579 nan 8.210 nan 0.000 0.451 181 K N 5.197 125.697 120.400 0.167 0.000 2.276 181 K HA 0.230 4.534 4.320 -0.028 0.000 0.285 181 K C -0.247 176.227 176.600 -0.211 0.000 1.062 181 K CA -0.312 55.880 56.287 -0.159 0.000 0.918 181 K CB 0.843 33.321 32.500 -0.037 0.000 1.055 181 K HN 0.490 nan 8.250 nan 0.000 0.477 182 N N 0.611 119.120 118.700 -0.318 0.000 2.502 182 N HA 0.213 4.937 4.740 -0.028 0.000 0.280 182 N C -0.658 174.593 175.510 -0.431 0.000 1.223 182 N CA -0.536 52.255 53.050 -0.433 0.000 0.966 182 N CB 1.522 39.585 38.487 -0.707 0.000 1.203 182 N HN 0.508 nan 8.380 nan 0.000 0.565 183 S N -0.416 114.965 115.700 -0.532 0.000 2.661 183 S HA 0.259 4.712 4.470 -0.028 0.000 0.245 183 S C -0.347 174.075 174.600 -0.296 0.000 1.117 183 S CA -0.647 57.239 58.200 -0.523 0.000 1.091 183 S CB -0.469 62.310 63.200 -0.701 0.000 0.887 183 S HN 0.524 nan 8.310 nan 0.000 0.491 184 W N 2.381 123.485 121.300 -0.327 0.000 3.067 184 W HA 0.599 5.240 4.660 -0.032 0.000 0.417 184 W C 1.105 177.570 176.519 -0.089 0.000 1.029 184 W CA -0.413 56.781 57.345 -0.252 0.000 1.992 184 W CB -0.560 28.643 29.460 -0.428 0.000 1.122 184 W HN 0.712 nan 8.180 nan 0.000 0.681 185 G N 0.762 109.601 108.800 0.064 0.000 2.730 185 G HA2 -0.255 3.688 3.960 -0.028 0.000 0.686 185 G HA3 -0.255 3.688 3.960 -0.028 0.000 0.686 185 G C 0.613 175.584 174.900 0.118 0.000 1.343 185 G CA -0.375 44.764 45.100 0.064 0.000 0.826 185 G HN 0.247 nan 8.290 nan 0.000 0.582 186 E N 0.158 120.409 120.200 0.084 0.000 2.274 186 E HA -0.086 4.247 4.350 -0.028 0.000 0.194 186 E C 2.133 178.806 176.600 0.121 0.000 0.996 186 E CA 0.920 57.380 56.400 0.100 0.000 0.840 186 E CB 0.017 29.765 29.700 0.081 0.000 0.772 186 E HN 0.416 nan 8.360 nan 0.000 0.491 187 N N 0.290 119.065 118.700 0.125 0.000 2.223 187 N HA -0.118 4.605 4.740 -0.028 0.000 0.185 187 N C -0.081 175.513 175.510 0.140 0.000 1.016 187 N CA 0.558 53.675 53.050 0.111 0.000 0.863 187 N CB -0.005 38.539 38.487 0.094 0.000 0.983 187 N HN 0.188 nan 8.380 nan 0.000 0.429 188 W N 1.181 122.523 121.300 0.069 0.000 2.190 188 W HA 0.368 5.012 4.660 -0.026 0.000 0.330 188 W C 1.258 177.836 176.519 0.098 0.000 1.299 188 W CA 1.019 58.429 57.345 0.107 0.000 1.215 188 W CB 0.037 29.620 29.460 0.205 0.000 1.147 188 W HN 0.363 nan 8.180 nan 0.000 0.563 189 G N 3.584 111.714 108.800 -1.117 0.000 2.574 189 G HA2 -0.375 3.568 3.960 -0.028 0.000 0.286 189 G HA3 -0.375 3.568 3.960 -0.028 0.000 0.286 189 G C -0.234 174.469 174.900 -0.328 0.000 1.212 189 G CA 0.381 44.854 45.100 -1.044 0.000 0.979 189 G HN 0.902 nan 8.290 nan 0.000 0.557 190 N N 1.735 120.388 118.700 -0.077 0.000 2.699 190 N HA 0.331 5.054 4.740 -0.028 0.000 0.232 190 N C 0.434 176.029 175.510 0.142 0.000 1.027 190 N CA 0.210 53.281 53.050 0.035 0.000 0.920 190 N CB -0.243 38.308 38.487 0.107 0.000 1.148 190 N HN 0.690 nan 8.380 nan 0.000 0.509 191 K N 1.900 122.364 120.400 0.106 0.000 3.016 191 K HA -0.238 4.065 4.320 -0.028 0.000 0.262 191 K C 0.650 177.388 176.600 0.231 0.000 1.043 191 K CA 0.815 57.203 56.287 0.168 0.000 0.761 191 K CB -1.565 31.041 32.500 0.177 0.000 1.230 191 K HN 0.858 nan 8.250 nan 0.000 0.485 192 G N -1.591 107.320 108.800 0.184 0.000 2.195 192 G HA2 -0.315 3.629 3.960 -0.028 0.000 0.224 192 G HA3 -0.315 3.629 3.960 -0.028 0.000 0.224 192 G C -0.218 174.702 174.900 0.032 0.000 0.990 192 G CA 0.221 45.399 45.100 0.129 0.000 0.639 192 G HN 0.279 nan 8.290 nan 0.000 0.514 193 Y N -0.318 120.110 120.300 0.214 0.000 2.487 193 Y HA 0.785 5.320 4.550 -0.026 0.000 0.337 193 Y C 0.398 176.338 175.900 0.068 0.000 1.076 193 Y CA -0.888 57.311 58.100 0.164 0.000 1.115 193 Y CB 1.847 40.363 38.460 0.092 0.000 1.235 193 Y HN 0.232 nan 8.280 nan 0.000 0.468 194 I N 3.193 123.848 120.570 0.142 0.000 2.533 194 I HA 0.394 4.547 4.170 -0.028 0.000 0.290 194 I C -1.594 174.435 176.117 -0.147 0.000 1.056 194 I CA -0.837 60.251 61.300 -0.354 0.000 1.057 194 I CB 1.201 38.858 38.000 -0.571 0.000 1.240 194 I HN 0.481 nan 8.210 nan 0.000 0.423 195 L N 7.946 129.041 121.223 -0.213 0.000 2.283 195 L HA 0.403 4.726 4.340 -0.028 0.000 0.287 195 L C -0.354 176.569 176.870 0.088 0.000 1.073 195 L CA -0.042 54.768 54.840 -0.050 0.000 0.822 195 L CB 0.646 42.593 42.059 -0.188 0.000 1.186 195 L HN 0.535 nan 8.230 nan 0.000 0.436 196 M N 2.737 122.499 119.600 0.269 0.000 2.336 196 M HA 0.461 4.924 4.480 -0.028 0.000 0.342 196 M C 0.394 176.953 176.300 0.431 0.000 1.128 196 M CA -0.633 54.909 55.300 0.403 0.000 1.016 196 M CB 1.918 34.792 32.600 0.457 0.000 1.665 196 M HN 0.639 nan 8.290 nan 0.000 0.445 197 A N 3.098 126.150 122.820 0.387 0.000 2.583 197 A HA 0.020 4.323 4.320 -0.028 0.000 0.249 197 A C 0.036 177.793 177.584 0.289 0.000 1.035 197 A CA 0.678 52.895 52.037 0.300 0.000 0.777 197 A CB -0.157 19.050 19.000 0.345 0.000 0.942 197 A HN 0.895 nan 8.150 nan 0.000 0.516 198 R N 2.456 122.983 120.500 0.046 0.000 2.514 198 R HA 0.404 4.727 4.340 -0.028 0.000 0.301 198 R C 0.184 176.445 176.300 -0.066 0.000 0.962 198 R CA -0.188 55.812 56.100 -0.166 0.000 0.882 198 R CB 0.347 30.163 30.300 -0.806 0.000 1.143 198 R HN 0.949 nan 8.270 nan 0.000 0.452 199 N N 2.341 121.061 118.700 0.033 0.000 2.754 199 N HA -0.157 4.567 4.740 -0.028 0.000 0.248 199 N C -1.042 174.486 175.510 0.030 0.000 1.093 199 N CA 0.483 53.548 53.050 0.025 0.000 0.699 199 N CB -0.194 38.263 38.487 -0.050 0.000 1.016 199 N HN 0.486 nan 8.380 nan 0.000 0.552 200 K N 1.107 121.557 120.400 0.084 0.000 3.122 200 K HA 0.177 4.480 4.320 -0.028 0.000 0.193 200 K C 0.202 176.889 176.600 0.145 0.000 1.141 200 K CA -0.300 56.029 56.287 0.069 0.000 0.975 200 K CB -0.158 32.360 32.500 0.030 0.000 1.173 200 K HN 0.353 nan 8.250 nan 0.000 0.546 201 N N 2.610 121.375 118.700 0.109 0.000 2.705 201 N HA -0.264 4.459 4.740 -0.028 0.000 0.255 201 N C -0.597 174.993 175.510 0.134 0.000 1.008 201 N CA 0.487 53.603 53.050 0.109 0.000 0.742 201 N CB -0.638 37.907 38.487 0.097 0.000 0.906 201 N HN 0.535 nan 8.380 nan 0.000 0.541 202 N N -1.465 117.330 118.700 0.158 0.000 2.727 202 N HA -0.196 4.528 4.740 -0.028 0.000 0.251 202 N C -0.320 175.284 175.510 0.158 0.000 1.040 202 N CA 1.068 54.212 53.050 0.157 0.000 0.712 202 N CB -1.182 37.368 38.487 0.105 0.000 0.912 202 N HN 0.661 nan 8.380 nan 0.000 0.545 203 A N 0.549 123.499 122.820 0.216 0.000 2.524 203 A HA 0.386 4.689 4.320 -0.028 0.000 0.250 203 A C 1.747 179.430 177.584 0.165 0.000 1.078 203 A CA 0.573 52.734 52.037 0.207 0.000 0.761 203 A CB -0.199 18.994 19.000 0.321 0.000 1.012 203 A HN 1.308 nan 8.150 nan 0.000 0.500 204 c N 0.812 119.470 118.600 0.097 0.000 4.392 204 c HA -0.152 4.401 4.570 -0.028 0.000 0.280 204 c C 1.681 175.793 174.090 0.036 0.000 1.381 204 c CA 0.764 57.134 56.329 0.069 0.000 1.871 204 c CB -2.194 40.386 42.510 0.117 0.000 1.323 204 c HN 2.853 nan 8.230 nan 0.000 0.772 205 G N -0.580 108.247 108.800 0.045 0.000 2.176 205 G HA2 -0.297 3.646 3.960 -0.028 0.000 0.252 205 G HA3 -0.297 3.646 3.960 -0.028 0.000 0.252 205 G C 0.456 175.359 174.900 0.004 0.000 1.024 205 G CA 0.490 45.604 45.100 0.024 0.000 0.755 205 G HN 1.032 nan 8.290 nan 0.000 0.507 206 I N 0.400 120.977 120.570 0.013 0.000 2.264 206 I HA 0.093 4.246 4.170 -0.028 0.000 0.248 206 I C 2.478 178.514 176.117 -0.136 0.000 1.111 206 I CA 2.816 64.073 61.300 -0.071 0.000 1.382 206 I CB 0.011 37.963 38.000 -0.080 0.000 1.060 206 I HN 0.570 nan 8.210 nan 0.000 0.418 207 A N -0.795 121.986 122.820 -0.066 0.000 2.387 207 A HA 0.172 4.476 4.320 -0.028 0.000 0.234 207 A C 1.625 179.198 177.584 -0.019 0.000 1.253 207 A CA 0.050 52.053 52.037 -0.056 0.000 0.894 207 A CB -0.568 18.434 19.000 0.004 0.000 0.963 207 A HN 0.394 nan 8.150 nan 0.000 0.508 208 N N -0.535 118.156 118.700 -0.014 0.000 2.354 208 N HA 0.049 4.772 4.740 -0.028 0.000 0.179 208 N C 0.069 175.572 175.510 -0.011 0.000 1.021 208 N CA 0.860 53.907 53.050 -0.005 0.000 0.887 208 N CB 0.167 38.654 38.487 0.000 0.000 0.974 208 N HN 0.361 nan 8.380 nan 0.000 0.437 209 L N 0.005 121.218 121.223 -0.016 0.000 2.669 209 L HA 0.498 4.821 4.340 -0.028 0.000 0.273 209 L C -1.074 175.794 176.870 -0.003 0.000 1.441 209 L CA -0.328 54.505 54.840 -0.012 0.000 0.745 209 L CB 0.355 42.411 42.059 -0.004 0.000 1.044 209 L HN -0.133 nan 8.230 nan 0.000 0.523 210 A N 0.780 123.602 122.820 0.002 0.000 2.290 210 A HA 0.896 5.199 4.320 -0.028 0.000 0.310 210 A C -0.093 177.536 177.584 0.075 0.000 1.202 210 A CA 0.209 52.263 52.037 0.027 0.000 0.837 210 A CB 0.789 19.784 19.000 -0.008 0.000 1.139 210 A HN 0.565 nan 8.150 nan 0.000 0.509 211 S N 0.831 116.610 115.700 0.132 0.000 2.570 211 S HA 0.868 5.322 4.470 -0.028 0.000 0.270 211 S C -0.767 173.967 174.600 0.223 0.000 1.149 211 S CA -0.716 57.560 58.200 0.128 0.000 0.837 211 S CB 1.106 64.402 63.200 0.161 0.000 1.124 211 S HN 1.535 nan 8.310 nan 0.000 0.465 212 F N -1.330 118.640 119.950 0.033 0.000 2.613 212 F HA 0.929 5.439 4.527 -0.029 0.000 0.314 212 F C -3.186 172.359 175.800 -0.425 0.000 1.075 212 F CA -2.595 55.302 58.000 -0.171 0.000 0.945 212 F CB 1.222 40.167 39.000 -0.092 0.000 1.310 212 F HN 0.423 nan 8.300 nan 0.000 0.467 213 P HA 0.293 nan 4.420 nan 0.000 0.282 213 P C -1.510 175.746 177.300 -0.073 0.000 1.249 213 P CA -0.504 62.264 63.100 -0.554 0.000 0.806 213 P CB 1.728 33.014 31.700 -0.691 0.000 0.984 214 K N 2.299 122.661 120.400 -0.063 0.000 2.172 214 K HA 0.600 4.903 4.320 -0.028 0.000 0.276 214 K C 0.216 176.811 176.600 -0.007 0.000 1.013 214 K CA -0.390 55.905 56.287 0.013 0.000 0.913 214 K CB 1.142 33.633 32.500 -0.016 0.000 1.055 214 K HN 0.514 nan 8.250 nan 0.000 0.461 215 M N 0.000 119.604 119.600 0.007 0.000 2.572 215 M HA 0.000 4.463 4.480 -0.028 0.000 0.227 215 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 215 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411