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 7pck_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 0.000 177.619 177.584 0.059 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 P HA 0.192 nan 4.420 nan 0.000 0.264 2 P C -0.162 177.192 177.300 0.090 0.000 1.183 2 P CA 0.357 63.474 63.100 0.028 0.000 0.763 2 P CB 0.557 32.236 31.700 -0.036 0.000 0.807 3 D N -0.176 120.239 120.400 0.026 0.000 2.269 3 D HA -0.014 4.625 4.640 -0.001 0.000 0.208 3 D C 0.023 176.337 176.300 0.024 0.000 0.963 3 D CA 1.352 55.382 54.000 0.050 0.000 0.864 3 D CB 0.131 40.924 40.800 -0.011 0.000 0.936 3 D HN 0.206 nan 8.370 nan 0.000 0.505 4 S N -0.966 114.628 115.700 -0.176 0.000 2.541 4 S HA 0.653 5.123 4.470 -0.001 0.000 0.271 4 S C -1.007 173.227 174.600 -0.610 0.000 1.133 4 S CA -0.828 57.119 58.200 -0.421 0.000 0.876 4 S CB 2.875 65.929 63.200 -0.243 0.000 1.105 4 S HN -0.179 nan 8.310 nan 0.000 0.470 5 V N 1.924 121.327 119.914 -0.851 0.000 2.851 5 V HA 0.599 4.718 4.120 -0.001 0.000 0.307 5 V C -1.582 174.201 176.094 -0.518 0.000 1.129 5 V CA -0.642 61.233 62.300 -0.709 0.000 0.932 5 V CB 2.241 33.589 31.823 -0.791 0.000 1.024 5 V HN 0.924 nan 8.190 nan 0.000 0.426 6 D N 2.038 122.161 120.400 -0.462 0.000 2.328 6 D HA 0.302 4.941 4.640 -0.001 0.000 0.243 6 D C 0.050 176.188 176.300 -0.270 0.000 1.324 6 D CA -0.356 53.486 54.000 -0.263 0.000 0.966 6 D CB 0.920 41.617 40.800 -0.173 0.000 1.324 6 D HN 0.453 nan 8.370 nan 0.000 0.549 7 Y N 1.512 121.762 120.300 -0.084 0.000 2.556 7 Y HA -0.054 4.495 4.550 -0.001 0.000 0.290 7 Y C 2.303 178.221 175.900 0.030 0.000 1.149 7 Y CA 0.863 58.919 58.100 -0.072 0.000 1.329 7 Y CB 0.044 38.467 38.460 -0.062 0.000 0.975 7 Y HN 0.249 nan 8.280 nan 0.000 0.561 8 R N 0.108 120.672 120.500 0.106 0.000 2.092 8 R HA -0.129 4.211 4.340 -0.001 0.000 0.231 8 R C 1.994 178.325 176.300 0.051 0.000 1.119 8 R CA 1.329 57.471 56.100 0.071 0.000 0.970 8 R CB -0.117 30.146 30.300 -0.062 0.000 0.864 8 R HN 0.317 nan 8.270 nan 0.000 0.440 9 K N 0.465 120.863 120.400 -0.002 0.000 2.167 9 K HA -0.054 4.266 4.320 -0.001 0.000 0.203 9 K C 1.476 178.095 176.600 0.033 0.000 1.052 9 K CA 0.874 57.156 56.287 -0.009 0.000 0.956 9 K CB 0.135 32.599 32.500 -0.059 0.000 0.735 9 K HN 0.076 nan 8.250 nan 0.000 0.451 10 K N 0.170 120.604 120.400 0.056 0.000 2.505 10 K HA 0.028 4.348 4.320 -0.001 0.000 0.192 10 K C 0.584 177.398 176.600 0.357 0.000 1.025 10 K CA 0.453 56.835 56.287 0.158 0.000 1.086 10 K CB 0.367 32.894 32.500 0.045 0.000 0.840 10 K HN 0.322 nan 8.250 nan 0.000 0.514 11 G N 1.104 110.062 108.800 0.265 0.000 2.176 11 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.252 11 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.252 11 G C 0.165 175.201 174.900 0.228 0.000 1.024 11 G CA 0.112 45.336 45.100 0.207 0.000 0.755 11 G HN 0.361 nan 8.290 nan 0.000 0.507 12 Y N -0.987 119.387 120.300 0.122 0.000 2.458 12 Y HA 0.401 4.950 4.550 -0.001 0.000 0.254 12 Y C 1.517 177.471 175.900 0.091 0.000 1.120 12 Y CA -0.028 58.137 58.100 0.107 0.000 1.282 12 Y CB 0.788 39.335 38.460 0.144 0.000 1.109 12 Y HN 0.214 nan 8.280 nan 0.000 0.526 13 V N 0.980 121.049 119.914 0.258 0.000 2.547 13 V HA 0.355 4.475 4.120 -0.001 0.000 0.299 13 V C 0.231 176.419 176.094 0.156 0.000 1.040 13 V CA -0.999 61.425 62.300 0.207 0.000 0.913 13 V CB 1.457 33.432 31.823 0.253 0.000 0.992 13 V HN 0.160 nan 8.190 nan 0.000 0.449 14 T N 3.104 117.736 114.554 0.131 0.000 2.902 14 T HA 0.517 4.866 4.350 -0.001 0.000 0.280 14 T C -2.672 172.099 174.700 0.119 0.000 0.992 14 T CA -2.026 60.135 62.100 0.102 0.000 1.015 14 T CB 1.089 69.999 68.868 0.071 0.000 1.044 14 T HN 0.438 nan 8.240 nan 0.000 0.520 15 P HA 0.117 nan 4.420 nan 0.000 0.265 15 P C -0.455 176.890 177.300 0.075 0.000 1.187 15 P CA -0.346 62.815 63.100 0.102 0.000 0.766 15 P CB 0.201 31.948 31.700 0.078 0.000 0.820 16 V N 4.044 123.996 119.914 0.064 0.000 2.540 16 V HA -0.008 4.112 4.120 -0.001 0.000 0.297 16 V C 0.859 176.937 176.094 -0.027 0.000 1.024 16 V CA 0.690 62.968 62.300 -0.036 0.000 1.105 16 V CB -0.483 31.299 31.823 -0.068 0.000 0.938 16 V HN 0.493 nan 8.190 nan 0.000 0.482 17 K N 3.784 124.142 120.400 -0.071 0.000 2.245 17 K HA 0.477 4.797 4.320 -0.001 0.000 0.234 17 K C -0.269 176.187 176.600 -0.240 0.000 1.021 17 K CA -0.818 55.421 56.287 -0.080 0.000 0.898 17 K CB 1.505 34.042 32.500 0.062 0.000 1.163 17 K HN 0.704 nan 8.250 nan 0.000 0.459 18 N N 1.214 119.760 118.700 -0.257 0.000 2.461 18 N HA 0.029 4.768 4.740 -0.001 0.000 0.284 18 N C 0.052 175.324 175.510 -0.397 0.000 1.049 18 N CA -0.174 52.711 53.050 -0.275 0.000 0.889 18 N CB 1.249 39.689 38.487 -0.078 0.000 1.365 18 N HN 0.642 nan 8.380 nan 0.000 0.499 19 Q N 3.314 122.772 119.800 -0.570 0.000 1.838 19 Q HA 0.276 4.616 4.340 -0.001 0.000 0.242 19 Q C 0.515 176.528 176.000 0.022 0.000 0.966 19 Q CA 0.405 55.997 55.803 -0.352 0.000 0.870 19 Q CB -0.381 28.127 28.738 -0.384 0.000 0.911 19 Q HN 0.569 nan 8.270 nan 0.000 0.434 20 G N 0.964 109.749 108.800 -0.024 0.000 3.277 20 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.684 20 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.684 20 G C -0.438 174.460 174.900 -0.004 0.000 0.923 20 G CA -0.107 44.962 45.100 -0.052 0.000 0.779 20 G HN 0.518 nan 8.290 nan 0.000 0.508 21 Q N -2.412 117.356 119.800 -0.053 0.000 2.468 21 Q HA -0.207 4.132 4.340 -0.001 0.000 0.289 21 Q C 0.449 176.455 176.000 0.008 0.000 1.299 21 Q CA 1.815 57.599 55.803 -0.031 0.000 0.838 21 Q CB -2.121 26.600 28.738 -0.028 0.000 1.195 21 Q HN 2.259 nan 8.270 nan 0.000 0.456 22 c N -1.867 116.754 118.600 0.035 0.000 3.198 22 c HA 0.504 5.073 4.570 -0.001 0.000 0.438 22 c C 0.993 175.143 174.090 0.100 0.000 0.952 22 c CA -0.023 56.349 56.329 0.071 0.000 1.216 22 c CB 0.941 43.510 42.510 0.098 0.000 1.594 22 c HN 0.666 nan 8.230 nan 0.000 0.598 23 G N 4.322 113.189 108.800 0.111 0.000 3.090 23 G HA2 0.336 4.295 3.960 -0.001 0.000 0.259 23 G HA3 0.336 4.295 3.960 -0.001 0.000 0.259 23 G C 0.839 175.854 174.900 0.192 0.000 0.797 23 G CA 0.526 45.720 45.100 0.157 0.000 2.032 23 G HN 1.538 nan 8.290 nan 0.000 0.614 24 S N -0.972 114.769 115.700 0.069 0.000 2.574 24 S HA -0.027 4.443 4.470 -0.001 0.000 0.242 24 S C 2.074 176.520 174.600 -0.257 0.000 0.982 24 S CA 0.132 58.188 58.200 -0.241 0.000 0.977 24 S CB -0.742 62.459 63.200 0.002 0.000 0.814 24 S HN 0.770 nan 8.310 nan 0.000 0.464 25 C N 1.334 120.606 119.300 -0.046 0.000 2.413 25 C HA -0.050 4.410 4.460 -0.001 0.000 0.277 25 C C 2.696 177.639 174.990 -0.078 0.000 1.265 25 C CA 0.594 59.603 59.018 -0.014 0.000 1.752 25 C CB -1.940 25.852 27.740 0.086 0.000 1.998 25 C HN 0.871 nan 8.230 nan 0.000 0.489 26 W N 2.440 123.739 121.300 -0.002 0.000 2.338 26 W HA -0.040 4.620 4.660 0.000 0.000 0.304 26 W C 2.305 178.759 176.519 -0.108 0.000 1.212 26 W CA 1.454 58.745 57.345 -0.089 0.000 1.264 26 W CB -1.660 27.733 29.460 -0.112 0.000 1.142 26 W HN 0.499 nan 8.180 nan 0.000 0.512 27 A N 1.390 123.631 122.820 -0.965 0.000 1.865 27 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 27 A C 1.935 179.228 177.584 -0.485 0.000 1.191 27 A CA 2.006 53.498 52.037 -0.908 0.000 0.623 27 A CB -1.536 16.707 19.000 -1.261 0.000 0.826 27 A HN 0.231 nan 8.150 nan 0.000 0.444 28 F N 0.050 119.755 119.950 -0.409 0.000 2.171 28 F HA -0.139 4.387 4.527 -0.001 0.000 0.300 28 F C 2.991 178.669 175.800 -0.203 0.000 1.090 28 F CA 1.579 59.406 58.000 -0.289 0.000 1.293 28 F CB -0.457 38.358 39.000 -0.310 0.000 1.013 28 F HN 0.251 nan 8.300 nan 0.000 0.486 29 S N -0.672 115.012 115.700 -0.027 0.000 2.355 29 S HA -0.169 4.301 4.470 -0.001 0.000 0.222 29 S C 2.344 176.945 174.600 0.001 0.000 1.031 29 S CA 1.662 59.840 58.200 -0.036 0.000 0.993 29 S CB -0.450 62.709 63.200 -0.069 0.000 0.859 29 S HN 0.313 nan 8.310 nan 0.000 0.453 30 S N 0.924 116.583 115.700 -0.068 0.000 2.353 30 S HA -0.086 4.383 4.470 -0.001 0.000 0.222 30 S C 1.926 176.598 174.600 0.120 0.000 1.035 30 S CA 1.486 59.650 58.200 -0.059 0.000 1.025 30 S CB -0.706 62.323 63.200 -0.285 0.000 0.902 30 S HN 0.411 nan 8.310 nan 0.000 0.440 31 V N 1.862 121.766 119.914 -0.016 0.000 2.469 31 V HA -0.181 3.938 4.120 -0.001 0.000 0.251 31 V C 2.558 178.672 176.094 0.034 0.000 1.064 31 V CA 1.900 64.189 62.300 -0.019 0.000 1.066 31 V CB -1.523 30.196 31.823 -0.174 0.000 0.667 31 V HN 0.610 nan 8.190 nan 0.000 0.461 32 G N -0.500 108.324 108.800 0.040 0.000 2.421 32 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 32 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 32 G C 1.774 176.729 174.900 0.092 0.000 1.171 32 G CA 0.993 46.130 45.100 0.061 0.000 0.775 32 G HN 0.608 nan 8.290 nan 0.000 0.543 33 A N 0.494 123.401 122.820 0.145 0.000 1.898 33 A HA 0.125 4.445 4.320 -0.001 0.000 0.216 33 A C 2.455 180.109 177.584 0.116 0.000 1.181 33 A CA 1.206 53.336 52.037 0.154 0.000 0.620 33 A CB -0.417 18.746 19.000 0.271 0.000 0.819 33 A HN 0.347 nan 8.150 nan 0.000 0.442 34 L N -0.674 120.643 121.223 0.157 0.000 2.012 34 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 34 L C 2.615 179.519 176.870 0.056 0.000 1.073 34 L CA 1.939 56.842 54.840 0.104 0.000 0.748 34 L CB -0.715 41.429 42.059 0.141 0.000 0.891 34 L HN 0.477 nan 8.230 nan 0.000 0.431 35 E N -0.128 120.104 120.200 0.053 0.000 2.160 35 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 35 E C 2.166 178.772 176.600 0.010 0.000 0.991 35 E CA 1.027 57.443 56.400 0.027 0.000 0.810 35 E CB -0.315 29.405 29.700 0.033 0.000 0.742 35 E HN 0.590 nan 8.360 nan 0.000 0.466 36 G N 0.563 109.385 108.800 0.038 0.000 2.408 36 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 36 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 36 G C 1.569 176.488 174.900 0.033 0.000 1.150 36 G CA 0.490 45.627 45.100 0.061 0.000 0.776 36 G HN 0.094 nan 8.290 nan 0.000 0.542 37 Q N -0.376 119.433 119.800 0.015 0.000 2.137 37 Q HA 0.231 4.571 4.340 -0.001 0.000 0.198 37 Q C 2.470 178.456 176.000 -0.023 0.000 0.960 37 Q CA 0.251 56.058 55.803 0.007 0.000 0.847 37 Q CB -0.403 28.341 28.738 0.011 0.000 0.915 37 Q HN 0.438 nan 8.270 nan 0.000 0.448 38 L N 0.489 121.695 121.223 -0.028 0.000 2.012 38 L HA -0.290 4.050 4.340 -0.001 0.000 0.210 38 L C 2.129 178.948 176.870 -0.086 0.000 1.073 38 L CA 2.000 56.818 54.840 -0.037 0.000 0.748 38 L CB -0.330 41.715 42.059 -0.022 0.000 0.891 38 L HN 0.236 nan 8.230 nan 0.000 0.431 39 K N 0.730 121.032 120.400 -0.164 0.000 2.025 39 K HA -0.258 4.062 4.320 -0.001 0.000 0.207 39 K C 2.092 178.489 176.600 -0.337 0.000 1.049 39 K CA 1.931 58.036 56.287 -0.303 0.000 0.933 39 K CB -0.428 31.771 32.500 -0.502 0.000 0.714 39 K HN 0.112 nan 8.250 nan 0.000 0.438 40 K N 0.305 120.526 120.400 -0.298 0.000 2.152 40 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 40 K C 2.055 178.651 176.600 -0.007 0.000 1.048 40 K CA 1.678 57.939 56.287 -0.044 0.000 0.933 40 K CB -0.055 32.554 32.500 0.181 0.000 0.721 40 K HN 0.256 nan 8.250 nan 0.000 0.447 41 K N -0.471 119.912 120.400 -0.028 0.000 2.102 41 K HA -0.052 4.268 4.320 -0.001 0.000 0.206 41 K C 2.006 178.595 176.600 -0.019 0.000 1.031 41 K CA 1.499 57.780 56.287 -0.010 0.000 0.962 41 K CB -0.034 32.463 32.500 -0.004 0.000 0.811 41 K HN 0.220 nan 8.250 nan 0.000 0.453 42 T N -2.827 111.708 114.554 -0.032 0.000 3.067 42 T HA 0.145 4.495 4.350 -0.001 0.000 0.261 42 T C 1.379 176.057 174.700 -0.037 0.000 1.110 42 T CA 0.935 63.019 62.100 -0.027 0.000 1.113 42 T CB 0.146 69.000 68.868 -0.022 0.000 0.917 42 T HN 0.520 nan 8.240 nan 0.000 0.499 43 G N 0.571 109.332 108.800 -0.066 0.000 2.199 43 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.254 43 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.254 43 G C 0.226 175.079 174.900 -0.079 0.000 0.982 43 G CA 0.478 45.534 45.100 -0.072 0.000 0.632 43 G HN 1.100 nan 8.290 nan 0.000 0.529 44 K N -0.304 120.054 120.400 -0.070 0.000 2.138 44 K HA 0.886 5.206 4.320 -0.001 0.000 0.263 44 K C -0.373 176.185 176.600 -0.070 0.000 0.965 44 K CA -0.354 55.901 56.287 -0.054 0.000 0.868 44 K CB 1.737 34.220 32.500 -0.028 0.000 1.083 44 K HN 1.172 nan 8.250 nan 0.000 0.443 45 L N 3.108 124.300 121.223 -0.052 0.000 2.277 45 L HA 0.556 4.896 4.340 -0.001 0.000 0.284 45 L C -0.959 175.904 176.870 -0.012 0.000 1.028 45 L CA -0.617 54.197 54.840 -0.044 0.000 0.835 45 L CB 0.354 42.393 42.059 -0.032 0.000 1.215 45 L HN 0.717 nan 8.230 nan 0.000 0.425 46 L N 3.753 124.972 121.223 -0.006 0.000 2.319 46 L HA 0.543 4.882 4.340 -0.001 0.000 0.267 46 L C -0.246 176.633 176.870 0.016 0.000 1.011 46 L CA -0.951 53.894 54.840 0.009 0.000 0.818 46 L CB 1.858 43.925 42.059 0.012 0.000 1.316 46 L HN 0.482 nan 8.230 nan 0.000 0.432 47 N N 2.382 121.095 118.700 0.022 0.000 2.415 47 N HA 0.383 5.123 4.740 -0.001 0.000 0.246 47 N C -0.504 175.015 175.510 0.015 0.000 1.078 47 N CA -0.099 52.963 53.050 0.019 0.000 0.942 47 N CB 0.623 39.125 38.487 0.025 0.000 1.140 47 N HN 0.361 nan 8.380 nan 0.000 0.501 48 L N 0.095 121.320 121.223 0.003 0.000 2.479 48 L HA 0.321 4.660 4.340 -0.001 0.000 0.249 48 L C 1.069 177.918 176.870 -0.035 0.000 1.178 48 L CA -0.526 54.318 54.840 0.006 0.000 0.811 48 L CB 0.567 42.634 42.059 0.014 0.000 1.187 48 L HN 0.345 nan 8.230 nan 0.000 0.480 49 S N 1.352 117.040 115.700 -0.021 0.000 2.422 49 S HA 0.320 4.789 4.470 -0.001 0.000 0.298 49 S C -1.543 172.929 174.600 -0.214 0.000 1.118 49 S CA -1.517 56.632 58.200 -0.085 0.000 1.083 49 S CB 0.997 64.201 63.200 0.007 0.000 0.971 49 S HN 0.378 nan 8.310 nan 0.000 0.478 50 P HA -0.040 nan 4.420 nan 0.000 0.222 50 P C 1.211 178.260 177.300 -0.419 0.000 1.157 50 P CA 0.545 63.318 63.100 -0.546 0.000 0.816 50 P CB 0.250 31.269 31.700 -1.135 0.000 0.813 51 Q N 1.174 120.777 119.800 -0.328 0.000 2.135 51 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 51 Q C 2.173 177.739 176.000 -0.725 0.000 0.981 51 Q CA 1.896 57.438 55.803 -0.435 0.000 0.856 51 Q CB -1.290 27.186 28.738 -0.436 0.000 0.902 51 Q HN 0.274 nan 8.270 nan 0.000 0.425 52 N N -1.235 116.959 118.700 -0.844 0.000 2.043 52 N HA -0.168 4.571 4.740 -0.001 0.000 0.193 52 N C 1.570 176.929 175.510 -0.252 0.000 1.037 52 N CA 1.325 54.032 53.050 -0.570 0.000 0.851 52 N CB -0.090 38.379 38.487 -0.029 0.000 1.027 52 N HN 0.272 nan 8.380 nan 0.000 0.422 53 L N 0.219 121.308 121.223 -0.224 0.000 2.046 53 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 53 L C 2.363 179.216 176.870 -0.029 0.000 1.077 53 L CA 0.731 55.482 54.840 -0.148 0.000 0.747 53 L CB -0.528 41.468 42.059 -0.104 0.000 0.896 53 L HN 0.125 nan 8.230 nan 0.000 0.432 54 V N 0.034 119.855 119.914 -0.154 0.000 2.287 54 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 54 V C 1.893 178.008 176.094 0.034 0.000 1.053 54 V CA 2.089 64.388 62.300 -0.001 0.000 1.027 54 V CB -0.530 31.211 31.823 -0.136 0.000 0.646 54 V HN 0.448 nan 8.190 nan 0.000 0.447 55 D N -1.284 119.076 120.400 -0.067 0.000 2.317 55 D HA -0.036 4.604 4.640 -0.001 0.000 0.211 55 D C 1.678 177.972 176.300 -0.010 0.000 0.966 55 D CA 1.086 55.084 54.000 -0.003 0.000 0.876 55 D CB -0.051 40.797 40.800 0.080 0.000 0.927 55 D HN 0.543 nan 8.370 nan 0.000 0.519 56 c N -0.596 117.926 118.600 -0.130 0.000 3.294 56 c HA 0.206 4.776 4.570 -0.001 0.000 0.441 56 c C 0.993 174.824 174.090 -0.431 0.000 1.364 56 c CA -0.443 55.732 56.329 -0.256 0.000 2.059 56 c CB 0.167 42.495 42.510 -0.304 0.000 2.925 56 c HN -0.043 nan 8.230 nan 0.000 0.633 57 V N 3.451 123.097 119.914 -0.446 0.000 2.324 57 V HA 0.031 4.150 4.120 -0.001 0.000 0.244 57 V C 1.271 177.251 176.094 -0.190 0.000 1.144 57 V CA 0.850 62.951 62.300 -0.331 0.000 1.158 57 V CB -0.456 31.229 31.823 -0.231 0.000 1.254 57 V HN 0.568 nan 8.190 nan 0.000 0.492 58 S N 3.434 119.062 115.700 -0.121 0.000 2.419 58 S HA -0.192 4.277 4.470 -0.001 0.000 0.235 58 S C 1.713 176.249 174.600 -0.107 0.000 1.019 58 S CA 1.341 59.492 58.200 -0.082 0.000 0.982 58 S CB -0.084 63.097 63.200 -0.032 0.000 0.789 58 S HN 0.854 nan 8.310 nan 0.000 0.490 59 E N 1.324 121.447 120.200 -0.130 0.000 2.418 59 E HA 0.100 4.450 4.350 -0.001 0.000 0.197 59 E C 0.086 176.541 176.600 -0.242 0.000 1.026 59 E CA 0.309 56.618 56.400 -0.151 0.000 0.862 59 E CB -0.065 29.556 29.700 -0.131 0.000 0.799 59 E HN 0.358 nan 8.360 nan 0.000 0.518 60 N N 0.269 118.766 118.700 -0.337 0.000 2.430 60 N HA 0.078 4.817 4.740 -0.001 0.000 0.298 60 N C -0.464 174.869 175.510 -0.295 0.000 1.130 60 N CA -0.519 52.224 53.050 -0.512 0.000 0.894 60 N CB 1.251 39.080 38.487 -1.096 0.000 1.209 60 N HN -0.163 nan 8.380 nan 0.000 0.503 61 D N 0.412 120.670 120.400 -0.237 0.000 2.538 61 D HA 0.228 4.868 4.640 -0.001 0.000 0.234 61 D C 1.113 177.442 176.300 0.048 0.000 1.191 61 D CA 0.112 54.065 54.000 -0.077 0.000 0.828 61 D CB -0.492 40.271 40.800 -0.062 0.000 0.981 61 D HN 0.710 nan 8.370 nan 0.000 0.490 62 G N 0.029 108.918 108.800 0.149 0.000 2.651 62 G HA2 -0.427 3.532 3.960 -0.001 0.000 0.315 62 G HA3 -0.427 3.532 3.960 -0.001 0.000 0.315 62 G C 1.510 176.628 174.900 0.362 0.000 1.258 62 G CA 0.350 45.639 45.100 0.316 0.000 1.002 62 G HN 0.420 nan 8.290 nan 0.000 0.551 63 c N 1.988 120.699 118.600 0.184 0.000 2.466 63 c HA 0.305 4.875 4.570 -0.001 0.000 0.283 63 c C 2.820 176.999 174.090 0.148 0.000 1.472 63 c CA 1.189 57.607 56.329 0.149 0.000 1.765 63 c CB -1.495 41.055 42.510 0.066 0.000 1.724 63 c HN 1.053 nan 8.230 nan 0.000 0.560 64 G N -0.548 108.333 108.800 0.135 0.000 2.813 64 G HA2 0.454 4.414 3.960 -0.001 0.000 0.209 64 G HA3 0.454 4.414 3.960 -0.001 0.000 0.209 64 G C 0.694 175.655 174.900 0.102 0.000 1.150 64 G CA 0.946 46.096 45.100 0.084 0.000 0.785 64 G HN 0.881 nan 8.290 nan 0.000 0.535 65 G N -2.371 106.562 108.800 0.222 0.000 2.423 65 G HA2 0.521 4.481 3.960 -0.001 0.000 0.684 65 G HA3 0.521 4.481 3.960 -0.001 0.000 0.684 65 G C -0.180 174.580 174.900 -0.234 0.000 1.309 65 G CA -0.260 44.965 45.100 0.208 0.000 0.950 65 G HN 1.653 nan 8.290 nan 0.000 0.587 66 G N -2.568 105.887 108.800 -0.575 0.000 2.320 66 G HA2 0.840 4.799 3.960 -0.001 0.000 0.296 66 G HA3 0.840 4.799 3.960 -0.001 0.000 0.296 66 G C -0.561 173.938 174.900 -0.669 0.000 1.306 66 G CA 0.780 45.222 45.100 -1.097 0.000 0.836 66 G HN 2.451 nan 8.290 nan 0.000 0.517 67 Y N -0.972 118.983 120.300 -0.575 0.000 2.567 67 Y HA 0.698 5.247 4.550 -0.001 0.000 0.333 67 Y C 1.449 177.200 175.900 -0.248 0.000 1.106 67 Y CA -0.156 57.773 58.100 -0.285 0.000 1.157 67 Y CB 1.495 39.803 38.460 -0.254 0.000 1.277 67 Y HN 0.586 nan 8.280 nan 0.000 0.490 68 M N 0.346 119.811 119.600 -0.224 0.000 2.193 68 M HA -0.052 4.427 4.480 -0.001 0.000 0.265 68 M C 2.067 177.946 176.300 -0.700 0.000 1.071 68 M CA 2.180 57.225 55.300 -0.425 0.000 1.140 68 M CB -0.625 31.712 32.600 -0.438 0.000 1.369 68 M HN 0.894 nan 8.290 nan 0.000 0.423 69 T N 1.195 115.445 114.554 -0.506 0.000 2.597 69 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 69 T C 1.683 176.191 174.700 -0.320 0.000 1.053 69 T CA 1.919 63.704 62.100 -0.525 0.000 1.165 69 T CB -0.484 68.046 68.868 -0.563 0.000 0.863 69 T HN 0.338 nan 8.240 nan 0.000 0.427 70 N N 1.400 119.944 118.700 -0.260 0.000 2.137 70 N HA -0.060 4.679 4.740 -0.001 0.000 0.190 70 N C 2.010 177.475 175.510 -0.075 0.000 1.017 70 N CA 1.329 54.288 53.050 -0.153 0.000 0.859 70 N CB -0.680 37.667 38.487 -0.234 0.000 1.002 70 N HN 0.476 nan 8.380 nan 0.000 0.428 71 A N 0.626 123.355 122.820 -0.151 0.000 1.877 71 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 71 A C 1.912 179.554 177.584 0.096 0.000 1.186 71 A CA 0.989 53.022 52.037 -0.006 0.000 0.620 71 A CB -0.755 18.221 19.000 -0.041 0.000 0.822 71 A HN 0.119 nan 8.150 nan 0.000 0.443 72 F N 0.124 120.113 119.950 0.065 0.000 2.051 72 F HA -0.188 4.338 4.527 -0.001 0.000 0.296 72 F C 2.707 178.566 175.800 0.099 0.000 1.122 72 F CA 1.407 59.450 58.000 0.072 0.000 1.201 72 F CB -1.329 37.694 39.000 0.038 0.000 0.978 72 F HN 0.295 nan 8.300 nan 0.000 0.472 73 Q N -1.096 118.888 119.800 0.307 0.000 2.096 73 Q HA -0.298 4.042 4.340 -0.001 0.000 0.208 73 Q C 2.149 178.231 176.000 0.135 0.000 0.993 73 Q CA 2.260 58.193 55.803 0.216 0.000 0.862 73 Q CB -0.743 28.107 28.738 0.186 0.000 0.915 73 Q HN 0.570 nan 8.270 nan 0.000 0.416 74 Y N 0.876 121.204 120.300 0.047 0.000 2.070 74 Y HA -0.292 4.257 4.550 -0.001 0.000 0.280 74 Y C 2.084 177.982 175.900 -0.003 0.000 1.148 74 Y CA 1.686 59.791 58.100 0.009 0.000 1.125 74 Y CB -0.650 37.810 38.460 0.000 0.000 0.975 74 Y HN -0.138 nan 8.280 nan 0.000 0.492 75 V N 1.414 121.222 119.914 -0.176 0.000 2.317 75 V HA -0.410 3.710 4.120 -0.001 0.000 0.251 75 V C 2.504 178.448 176.094 -0.250 0.000 1.065 75 V CA 2.420 64.556 62.300 -0.273 0.000 1.049 75 V CB -1.068 30.784 31.823 0.048 0.000 0.651 75 V HN 0.626 nan 8.190 nan 0.000 0.450 76 Q N 0.255 119.991 119.800 -0.106 0.000 1.965 76 Q HA -0.231 4.109 4.340 -0.001 0.000 0.200 76 Q C 2.340 178.261 176.000 -0.131 0.000 0.981 76 Q CA 1.846 57.603 55.803 -0.077 0.000 0.834 76 Q CB -0.137 28.599 28.738 -0.003 0.000 0.900 76 Q HN 0.594 nan 8.270 nan 0.000 0.426 77 K N 0.206 120.525 120.400 -0.134 0.000 2.209 77 K HA -0.162 4.158 4.320 -0.001 0.000 0.204 77 K C 1.674 178.145 176.600 -0.215 0.000 1.048 77 K CA 1.336 57.545 56.287 -0.130 0.000 0.940 77 K CB -0.179 32.277 32.500 -0.073 0.000 0.729 77 K HN 0.254 nan 8.250 nan 0.000 0.451 78 N N 0.813 119.262 118.700 -0.418 0.000 2.446 78 N HA -0.093 4.647 4.740 -0.001 0.000 0.179 78 N C -0.628 174.658 175.510 -0.373 0.000 1.054 78 N CA 0.163 52.891 53.050 -0.536 0.000 0.905 78 N CB 0.231 38.030 38.487 -1.147 0.000 0.973 78 N HN -0.062 nan 8.380 nan 0.000 0.448 79 R N -1.265 119.075 120.500 -0.267 0.000 3.332 79 R HA -0.088 4.251 4.340 -0.001 0.000 0.263 79 R C 0.079 176.303 176.300 -0.127 0.000 1.053 79 R CA 0.601 56.615 56.100 -0.143 0.000 0.705 79 R CB -3.073 27.180 30.300 -0.078 0.000 1.166 79 R HN 0.367 nan 8.270 nan 0.000 0.427 80 G N -1.587 107.095 108.800 -0.196 0.000 2.345 80 G HA2 0.394 4.354 3.960 -0.001 0.000 0.310 80 G HA3 0.394 4.354 3.960 -0.001 0.000 0.310 80 G C -1.475 173.337 174.900 -0.147 0.000 1.476 80 G CA -0.553 44.491 45.100 -0.092 0.000 0.978 80 G HN 0.482 nan 8.290 nan 0.000 0.656 81 I N 0.378 121.005 120.570 0.094 0.000 2.656 81 I HA 0.454 4.624 4.170 -0.001 0.000 0.292 81 I C -0.963 175.338 176.117 0.306 0.000 1.144 81 I CA -0.901 60.519 61.300 0.201 0.000 1.038 81 I CB 1.964 40.052 38.000 0.146 0.000 1.244 81 I HN 0.552 nan 8.210 nan 0.000 0.420 82 D N 3.730 124.375 120.400 0.408 0.000 2.384 82 D HA 0.289 4.928 4.640 -0.001 0.000 0.244 82 D C -0.161 176.246 176.300 0.179 0.000 1.251 82 D CA 0.251 54.427 54.000 0.294 0.000 0.961 82 D CB 1.024 42.037 40.800 0.355 0.000 1.116 82 D HN 0.557 nan 8.370 nan 0.000 0.484 83 S N -0.600 115.181 115.700 0.134 0.000 2.690 83 S HA 0.253 4.722 4.470 -0.001 0.000 0.291 83 S C 1.002 175.657 174.600 0.093 0.000 1.138 83 S CA -0.661 57.592 58.200 0.088 0.000 1.013 83 S CB 1.922 65.161 63.200 0.065 0.000 1.053 83 S HN 0.390 nan 8.310 nan 0.000 0.539 84 E N 1.336 121.572 120.200 0.059 0.000 2.097 84 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 84 E C 0.930 177.581 176.600 0.085 0.000 1.000 84 E CA 2.406 58.841 56.400 0.058 0.000 0.804 84 E CB -0.743 28.979 29.700 0.037 0.000 0.740 84 E HN 0.830 nan 8.360 nan 0.000 0.454 85 D N -0.412 120.029 120.400 0.069 0.000 2.178 85 D HA -0.085 4.555 4.640 -0.001 0.000 0.201 85 D C 1.602 177.943 176.300 0.068 0.000 0.980 85 D CA 1.546 55.583 54.000 0.062 0.000 0.842 85 D CB -0.141 40.685 40.800 0.044 0.000 0.948 85 D HN 0.359 nan 8.370 nan 0.000 0.472 86 A N -0.729 122.139 122.820 0.080 0.000 2.169 86 A HA 0.017 4.336 4.320 -0.001 0.000 0.212 86 A C 0.170 177.826 177.584 0.121 0.000 1.153 86 A CA 0.430 52.505 52.037 0.063 0.000 0.756 86 A CB 0.102 19.128 19.000 0.044 0.000 0.813 86 A HN 0.304 nan 8.150 nan 0.000 0.471 87 Y N -0.732 119.578 120.300 0.017 0.000 2.632 87 Y HA 0.310 4.859 4.550 -0.001 0.000 0.291 87 Y C -3.207 172.712 175.900 0.031 0.000 1.098 87 Y CA -3.252 54.861 58.100 0.022 0.000 1.271 87 Y CB 0.375 38.860 38.460 0.041 0.000 1.120 87 Y HN 0.015 nan 8.280 nan 0.000 0.574 88 P HA -0.050 nan 4.420 nan 0.000 0.264 88 P C -0.679 176.703 177.300 0.136 0.000 1.183 88 P CA 0.564 63.756 63.100 0.153 0.000 0.763 88 P CB 0.234 32.008 31.700 0.123 0.000 0.807 89 Y N 3.966 124.259 120.300 -0.012 0.000 2.605 89 Y HA 0.098 4.648 4.550 -0.001 0.000 0.336 89 Y C 1.196 177.105 175.900 0.016 0.000 1.111 89 Y CA 0.375 58.453 58.100 -0.036 0.000 1.422 89 Y CB 0.440 38.893 38.460 -0.011 0.000 1.193 89 Y HN 0.150 nan 8.280 nan 0.000 0.526 90 V N 6.047 125.764 119.914 -0.329 0.000 3.471 90 V HA 0.173 4.293 4.120 -0.001 0.000 0.258 90 V C 1.482 177.321 176.094 -0.425 0.000 1.192 90 V CA 1.379 63.532 62.300 -0.245 0.000 1.116 90 V CB -0.408 31.333 31.823 -0.137 0.000 0.792 90 V HN 1.219 nan 8.190 nan 0.000 0.459 91 G N -1.092 107.086 108.800 -1.037 0.000 2.253 91 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.251 91 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.251 91 G C 0.311 175.000 174.900 -0.352 0.000 0.998 91 G CA 1.089 45.731 45.100 -0.763 0.000 0.621 91 G HN 1.329 nan 8.290 nan 0.000 0.524 92 Q N 0.395 120.031 119.800 -0.273 0.000 2.297 92 Q HA 0.770 5.110 4.340 -0.001 0.000 0.268 92 Q C -0.039 175.890 176.000 -0.118 0.000 1.045 92 Q CA -0.016 55.704 55.803 -0.138 0.000 0.861 92 Q CB 0.631 29.317 28.738 -0.086 0.000 1.344 92 Q HN 0.696 nan 8.270 nan 0.000 0.452 93 E N 0.742 120.908 120.200 -0.058 0.000 2.338 93 E HA 0.406 4.756 4.350 -0.001 0.000 0.272 93 E C -0.747 175.844 176.600 -0.015 0.000 1.029 93 E CA 0.072 56.455 56.400 -0.029 0.000 0.872 93 E CB 0.827 30.527 29.700 0.001 0.000 1.015 93 E HN 0.675 nan 8.360 nan 0.000 0.417 94 E N 0.467 120.669 120.200 0.004 0.000 2.456 94 E HA 0.249 4.598 4.350 -0.001 0.000 0.276 94 E C -1.209 175.421 176.600 0.049 0.000 0.981 94 E CA -0.904 55.513 56.400 0.028 0.000 0.814 94 E CB 1.457 31.185 29.700 0.047 0.000 1.382 94 E HN 0.481 nan 8.360 nan 0.000 0.459 95 S N -0.190 115.540 115.700 0.051 0.000 2.549 95 S HA 0.107 4.576 4.470 -0.001 0.000 0.279 95 S C 0.478 175.136 174.600 0.097 0.000 1.321 95 S CA -0.931 57.303 58.200 0.056 0.000 1.054 95 S CB 0.602 63.825 63.200 0.037 0.000 0.899 95 S HN 0.663 nan 8.310 nan 0.000 0.497 96 c N 4.852 123.517 118.600 0.109 0.000 2.538 96 c HA 0.173 4.743 4.570 -0.001 0.000 0.408 96 c C 0.785 174.964 174.090 0.149 0.000 1.421 96 c CA -0.010 56.426 56.329 0.177 0.000 1.642 96 c CB -1.651 40.952 42.510 0.154 0.000 2.553 96 c HN 0.932 nan 8.230 nan 0.000 0.604 97 M N 6.372 126.064 119.600 0.155 0.000 3.002 97 M HA 0.128 4.608 4.480 -0.001 0.000 0.398 97 M C -0.468 175.678 176.300 -0.258 0.000 1.366 97 M CA -0.353 54.864 55.300 -0.137 0.000 0.824 97 M CB 0.058 32.452 32.600 -0.343 0.000 1.414 97 M HN 0.810 nan 8.290 nan 0.000 0.501 98 Y N 2.824 123.139 120.300 0.025 0.000 2.729 98 Y HA 0.043 4.592 4.550 -0.000 0.000 0.331 98 Y C -0.065 175.831 175.900 -0.006 0.000 1.208 98 Y CA 0.667 58.829 58.100 0.103 0.000 1.521 98 Y CB 0.246 38.860 38.460 0.256 0.000 1.233 98 Y HN 0.337 nan 8.280 nan 0.000 0.539 99 N N 7.963 126.154 118.700 -0.847 0.000 2.417 99 N HA 0.257 4.996 4.740 -0.001 0.000 0.274 99 N C -2.427 172.532 175.510 -0.918 0.000 0.987 99 N CA -2.000 50.633 53.050 -0.695 0.000 0.912 99 N CB 2.271 40.526 38.487 -0.387 0.000 1.177 99 N HN 0.366 nan 8.380 nan 0.000 0.490 100 P HA -0.084 nan 4.420 nan 0.000 0.215 100 P C 1.162 178.369 177.300 -0.154 0.000 1.153 100 P CA 1.509 64.433 63.100 -0.293 0.000 0.853 100 P CB 0.249 31.903 31.700 -0.077 0.000 0.788 101 T N -0.861 113.605 114.554 -0.148 0.000 2.653 101 T HA -0.163 4.187 4.350 -0.001 0.000 0.268 101 T C 1.774 176.436 174.700 -0.065 0.000 1.035 101 T CA 1.930 63.979 62.100 -0.084 0.000 1.154 101 T CB -1.318 67.499 68.868 -0.084 0.000 0.862 101 T HN 0.225 nan 8.240 nan 0.000 0.441 102 G N 1.245 109.986 108.800 -0.098 0.000 3.210 102 G HA2 0.125 4.084 3.960 -0.001 0.000 0.220 102 G HA3 0.125 4.084 3.960 -0.001 0.000 0.220 102 G C 0.256 175.170 174.900 0.023 0.000 1.200 102 G CA -0.398 44.680 45.100 -0.037 0.000 0.834 102 G HN 0.427 nan 8.290 nan 0.000 0.524 103 K N 0.041 120.466 120.400 0.042 0.000 2.436 103 K HA 0.381 4.701 4.320 -0.001 0.000 0.275 103 K C 0.847 177.506 176.600 0.098 0.000 0.999 103 K CA 0.476 56.851 56.287 0.146 0.000 0.980 103 K CB 0.709 33.314 32.500 0.175 0.000 0.919 103 K HN 0.008 nan 8.250 nan 0.000 0.484 104 A N 2.580 125.465 122.820 0.107 0.000 2.606 104 A HA 0.476 4.796 4.320 -0.001 0.000 0.230 104 A C -0.468 177.150 177.584 0.057 0.000 1.279 104 A CA 0.419 52.498 52.037 0.069 0.000 1.010 104 A CB 0.616 19.654 19.000 0.063 0.000 1.271 104 A HN 0.754 nan 8.150 nan 0.000 0.584 105 A N -0.231 122.630 122.820 0.068 0.000 2.608 105 A HA 0.688 5.008 4.320 -0.001 0.000 0.292 105 A C -1.245 176.366 177.584 0.045 0.000 1.066 105 A CA -0.615 51.451 52.037 0.049 0.000 0.676 105 A CB 0.979 20.007 19.000 0.047 0.000 1.277 105 A HN 0.103 nan 8.150 nan 0.000 0.413 106 K N -0.748 119.668 120.400 0.026 0.000 2.409 106 K HA 0.764 5.083 4.320 -0.001 0.000 0.252 106 K C -1.401 175.204 176.600 0.008 0.000 1.036 106 K CA -0.605 55.687 56.287 0.008 0.000 0.871 106 K CB 2.165 34.664 32.500 -0.001 0.000 1.374 106 K HN 0.901 nan 8.250 nan 0.000 0.459 107 C N 0.517 119.815 119.300 -0.003 0.000 2.686 107 C HA 0.497 4.956 4.460 -0.001 0.000 0.318 107 C C -0.642 174.340 174.990 -0.013 0.000 1.160 107 C CA -0.532 58.485 59.018 -0.001 0.000 1.396 107 C CB 0.817 28.578 27.740 0.036 0.000 1.924 107 C HN 0.921 nan 8.230 nan 0.000 0.471 108 R N 3.274 123.760 120.500 -0.024 0.000 2.865 108 R HA 0.530 4.870 4.340 -0.001 0.000 0.370 108 R C 0.564 176.834 176.300 -0.049 0.000 1.168 108 R CA 0.568 56.649 56.100 -0.031 0.000 1.058 108 R CB 0.743 31.026 30.300 -0.027 0.000 1.419 108 R HN 1.266 nan 8.270 nan 0.000 0.580 109 G N 0.659 109.434 108.800 -0.041 0.000 2.343 109 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.562 109 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.562 109 G C -1.709 173.150 174.900 -0.068 0.000 1.269 109 G CA -0.731 44.318 45.100 -0.085 0.000 1.011 109 G HN 0.212 nan 8.290 nan 0.000 0.498 110 Y N -1.626 118.563 120.300 -0.184 0.000 2.638 110 Y HA 0.929 5.479 4.550 -0.001 0.000 0.335 110 Y C -0.699 174.977 175.900 -0.373 0.000 1.155 110 Y CA -1.715 56.185 58.100 -0.333 0.000 1.046 110 Y CB 1.245 39.601 38.460 -0.173 0.000 1.303 110 Y HN 0.721 nan 8.280 nan 0.000 0.460 111 R N 1.465 121.727 120.500 -0.395 0.000 2.686 111 R HA 0.418 4.758 4.340 -0.001 0.000 0.283 111 R C -1.485 174.598 176.300 -0.362 0.000 0.978 111 R CA -0.929 54.876 56.100 -0.492 0.000 0.897 111 R CB 2.349 32.158 30.300 -0.819 0.000 1.192 111 R HN 0.984 nan 8.270 nan 0.000 0.457 112 E N 2.419 122.569 120.200 -0.084 0.000 2.179 112 E HA 0.414 4.764 4.350 -0.001 0.000 0.275 112 E C -0.083 176.536 176.600 0.031 0.000 0.945 112 E CA -0.638 55.764 56.400 0.004 0.000 0.792 112 E CB 2.126 31.873 29.700 0.079 0.000 1.125 112 E HN 0.347 nan 8.360 nan 0.000 0.397 113 I N 3.826 124.441 120.570 0.074 0.000 2.474 113 I HA 0.138 4.308 4.170 -0.001 0.000 0.287 113 I C -2.034 174.119 176.117 0.059 0.000 1.048 113 I CA -2.078 59.283 61.300 0.102 0.000 1.383 113 I CB 0.425 38.495 38.000 0.116 0.000 1.412 113 I HN 0.212 nan 8.210 nan 0.000 0.531 114 P HA -0.123 nan 4.420 nan 0.000 0.259 114 P C -0.328 176.992 177.300 0.033 0.000 1.163 114 P CA 0.247 63.372 63.100 0.041 0.000 0.760 114 P CB 0.284 32.010 31.700 0.044 0.000 0.762 115 E N 2.928 123.143 120.200 0.025 0.000 2.480 115 E HA 0.108 4.457 4.350 -0.001 0.000 0.258 115 E C 1.144 177.758 176.600 0.023 0.000 0.984 115 E CA 0.717 57.128 56.400 0.018 0.000 0.930 115 E CB -0.446 29.262 29.700 0.014 0.000 0.936 115 E HN 0.766 nan 8.360 nan 0.000 0.466 116 G N 4.299 113.112 108.800 0.021 0.000 2.203 116 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.263 116 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.263 116 G C 0.064 174.993 174.900 0.048 0.000 1.012 116 G CA 0.447 45.566 45.100 0.033 0.000 0.749 116 G HN 0.602 nan 8.290 nan 0.000 0.512 117 N N 0.445 119.174 118.700 0.048 0.000 2.609 117 N HA 0.307 5.047 4.740 -0.001 0.000 0.234 117 N C 1.181 176.745 175.510 0.090 0.000 1.001 117 N CA -0.202 52.885 53.050 0.063 0.000 0.926 117 N CB 0.633 39.151 38.487 0.053 0.000 1.130 117 N HN 0.495 nan 8.380 nan 0.000 0.510 118 E N 2.104 122.385 120.200 0.136 0.000 2.106 118 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 118 E C 1.964 178.703 176.600 0.232 0.000 0.984 118 E CA 1.531 58.090 56.400 0.265 0.000 0.806 118 E CB 0.266 30.175 29.700 0.349 0.000 0.750 118 E HN 0.684 nan 8.360 nan 0.000 0.458 119 K N 0.947 121.415 120.400 0.114 0.000 2.032 119 K HA -0.054 4.265 4.320 -0.001 0.000 0.209 119 K C 2.148 178.790 176.600 0.070 0.000 1.048 119 K CA 1.489 57.810 56.287 0.055 0.000 0.927 119 K CB -1.197 31.320 32.500 0.028 0.000 0.712 119 K HN 0.215 nan 8.250 nan 0.000 0.441 120 A N 0.595 123.460 122.820 0.076 0.000 1.902 120 A HA 0.033 4.353 4.320 -0.001 0.000 0.217 120 A C 2.403 180.044 177.584 0.095 0.000 1.181 120 A CA 1.793 53.876 52.037 0.075 0.000 0.623 120 A CB -0.452 18.590 19.000 0.070 0.000 0.818 120 A HN 0.612 nan 8.150 nan 0.000 0.443 121 L N 0.029 121.319 121.223 0.111 0.000 2.083 121 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 121 L C 2.235 179.231 176.870 0.211 0.000 1.083 121 L CA 2.581 57.474 54.840 0.089 0.000 0.752 121 L CB -0.547 41.469 42.059 -0.072 0.000 0.899 121 L HN 0.479 nan 8.230 nan 0.000 0.433 122 K N -0.480 120.102 120.400 0.302 0.000 2.026 122 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 122 K C 2.314 178.958 176.600 0.072 0.000 1.048 122 K CA 1.890 58.240 56.287 0.104 0.000 0.929 122 K CB -0.082 32.258 32.500 -0.268 0.000 0.713 122 K HN 0.346 nan 8.250 nan 0.000 0.439 123 R N 0.671 121.206 120.500 0.059 0.000 2.091 123 R HA -0.064 4.276 4.340 -0.001 0.000 0.238 123 R C 2.415 178.757 176.300 0.070 0.000 1.136 123 R CA 1.883 58.022 56.100 0.065 0.000 0.959 123 R CB -1.668 28.659 30.300 0.046 0.000 0.856 123 R HN 0.528 nan 8.270 nan 0.000 0.437 124 A N 0.467 123.322 122.820 0.058 0.000 1.873 124 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 124 A C 2.603 180.165 177.584 -0.037 0.000 1.193 124 A CA 2.026 54.048 52.037 -0.025 0.000 0.629 124 A CB -0.715 18.299 19.000 0.024 0.000 0.826 124 A HN 0.405 nan 8.150 nan 0.000 0.447 125 V N -0.268 119.716 119.914 0.116 0.000 2.407 125 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 125 V C 3.009 179.296 176.094 0.322 0.000 1.055 125 V CA 1.962 64.399 62.300 0.227 0.000 1.049 125 V CB -1.279 30.819 31.823 0.459 0.000 0.662 125 V HN 0.641 nan 8.190 nan 0.000 0.455 126 A N 0.097 123.111 122.820 0.323 0.000 1.898 126 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 126 A C 2.469 180.144 177.584 0.153 0.000 1.181 126 A CA 2.294 54.491 52.037 0.266 0.000 0.620 126 A CB -0.504 18.652 19.000 0.260 0.000 0.819 126 A HN 0.518 nan 8.150 nan 0.000 0.442 127 R N -1.127 119.416 120.500 0.071 0.000 2.105 127 R HA 0.341 4.680 4.340 -0.001 0.000 0.214 127 R C 2.102 178.365 176.300 -0.062 0.000 1.091 127 R CA 1.282 57.388 56.100 0.010 0.000 1.007 127 R CB -1.207 29.089 30.300 -0.006 0.000 0.912 127 R HN 0.355 nan 8.270 nan 0.000 0.450 128 V N -0.759 119.042 119.914 -0.189 0.000 2.599 128 V HA 0.427 4.546 4.120 -0.001 0.000 0.245 128 V C 1.558 177.465 176.094 -0.311 0.000 1.046 128 V CA 1.241 63.331 62.300 -0.349 0.000 1.065 128 V CB -0.032 31.267 31.823 -0.874 0.000 0.703 128 V HN 1.088 nan 8.190 nan 0.000 0.464 129 G N -0.387 108.211 108.800 -0.336 0.000 2.306 129 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.262 129 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.262 129 G C -3.138 171.462 174.900 -0.499 0.000 1.263 129 G CA -0.736 43.936 45.100 -0.712 0.000 1.088 129 G HN 0.151 nan 8.290 nan 0.000 0.489 130 P HA 0.412 nan 4.420 nan 0.000 0.265 130 P C -0.245 177.033 177.300 -0.037 0.000 1.193 130 P CA -0.024 62.992 63.100 -0.140 0.000 0.765 130 P CB 1.068 32.727 31.700 -0.068 0.000 0.823 131 V N 3.198 123.129 119.914 0.028 0.000 2.680 131 V HA 0.276 4.395 4.120 -0.001 0.000 0.309 131 V C 0.124 176.266 176.094 0.080 0.000 1.052 131 V CA -0.529 61.823 62.300 0.088 0.000 0.908 131 V CB 2.152 34.019 31.823 0.073 0.000 1.001 131 V HN 0.402 nan 8.190 nan 0.000 0.431 132 S N 3.121 118.905 115.700 0.140 0.000 2.528 132 S HA 0.601 5.071 4.470 -0.001 0.000 0.277 132 S C -0.185 174.424 174.600 0.015 0.000 1.297 132 S CA -0.466 57.785 58.200 0.086 0.000 1.052 132 S CB 1.122 64.419 63.200 0.161 0.000 0.917 132 S HN 0.861 nan 8.310 nan 0.000 0.492 133 V N -0.330 119.550 119.914 -0.057 0.000 3.078 133 V HA 1.016 5.136 4.120 -0.001 0.000 0.311 133 V C -0.489 175.534 176.094 -0.118 0.000 1.138 133 V CA -1.342 60.898 62.300 -0.100 0.000 1.007 133 V CB 1.531 33.256 31.823 -0.164 0.000 1.045 133 V HN 0.901 nan 8.190 nan 0.000 0.432 134 A N 3.688 126.444 122.820 -0.107 0.000 2.342 134 A HA 1.001 5.320 4.320 -0.001 0.000 0.323 134 A C -0.475 177.048 177.584 -0.102 0.000 1.125 134 A CA -0.645 51.331 52.037 -0.103 0.000 0.785 134 A CB 1.104 20.061 19.000 -0.072 0.000 1.221 134 A HN 1.772 nan 8.150 nan 0.000 0.463 135 I N -1.769 118.733 120.570 -0.113 0.000 3.264 135 I HA 0.637 4.807 4.170 -0.001 0.000 0.315 135 I C -1.164 174.874 176.117 -0.131 0.000 1.154 135 I CA -1.011 60.219 61.300 -0.116 0.000 0.962 135 I CB 2.203 40.113 38.000 -0.151 0.000 1.265 135 I HN 0.436 nan 8.210 nan 0.000 0.463 136 D N 2.327 122.643 120.400 -0.140 0.000 2.428 136 D HA 0.539 5.178 4.640 -0.001 0.000 0.221 136 D C 0.264 176.379 176.300 -0.308 0.000 1.123 136 D CA -0.317 53.594 54.000 -0.148 0.000 0.869 136 D CB 1.439 42.197 40.800 -0.068 0.000 1.032 136 D HN 0.725 nan 8.370 nan 0.000 0.506 137 A N 2.809 125.380 122.820 -0.414 0.000 2.507 137 A HA 0.124 4.444 4.320 -0.001 0.000 0.270 137 A C 1.527 178.936 177.584 -0.291 0.000 1.318 137 A CA 0.030 51.622 52.037 -0.741 0.000 0.924 137 A CB -0.311 18.118 19.000 -0.951 0.000 1.061 137 A HN 0.469 nan 8.150 nan 0.000 0.516 138 S N -0.532 115.081 115.700 -0.144 0.000 2.607 138 S HA 0.246 4.715 4.470 -0.001 0.000 0.224 138 S C 0.454 175.074 174.600 0.033 0.000 0.969 138 S CA -0.084 58.091 58.200 -0.043 0.000 0.927 138 S CB -0.564 62.616 63.200 -0.033 0.000 0.772 138 S HN 0.427 nan 8.310 nan 0.000 0.533 139 L N 1.197 122.475 121.223 0.091 0.000 2.343 139 L HA 0.345 4.685 4.340 -0.001 0.000 0.275 139 L C 1.446 178.468 176.870 0.254 0.000 1.056 139 L CA -0.666 54.283 54.840 0.182 0.000 0.804 139 L CB 1.043 43.252 42.059 0.249 0.000 1.203 139 L HN 0.067 nan 8.230 nan 0.000 0.440 140 T N -1.238 113.458 114.554 0.236 0.000 2.867 140 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 140 T C 1.879 176.812 174.700 0.388 0.000 1.057 140 T CA 1.577 63.844 62.100 0.278 0.000 1.136 140 T CB -0.081 68.966 68.868 0.298 0.000 0.874 140 T HN 0.813 nan 8.240 nan 0.000 0.466 141 S N 1.605 117.549 115.700 0.406 0.000 2.383 141 S HA -0.123 4.347 4.470 -0.001 0.000 0.229 141 S C 1.761 176.754 174.600 0.655 0.000 1.030 141 S CA 0.830 59.323 58.200 0.487 0.000 1.002 141 S CB -0.867 62.584 63.200 0.418 0.000 0.829 141 S HN 0.494 nan 8.310 nan 0.000 0.467 142 F N 2.320 122.548 119.950 0.464 0.000 2.163 142 F HA 0.026 4.553 4.527 0.000 0.000 0.297 142 F C 2.806 178.871 175.800 0.441 0.000 1.094 142 F CA 1.516 59.657 58.000 0.235 0.000 1.290 142 F CB -0.548 38.437 39.000 -0.024 0.000 1.017 142 F HN 0.191 nan 8.300 nan 0.000 0.483 143 Q N -0.734 119.374 119.800 0.513 0.000 2.248 143 Q HA -0.222 4.117 4.340 -0.001 0.000 0.208 143 Q C 0.576 176.521 176.000 -0.091 0.000 0.984 143 Q CA 1.660 57.589 55.803 0.210 0.000 0.875 143 Q CB -0.196 28.363 28.738 -0.299 0.000 0.910 143 Q HN 0.478 nan 8.270 nan 0.000 0.433 144 F N -1.059 119.075 119.950 0.307 0.000 2.764 144 F HA 0.187 4.713 4.527 -0.001 0.000 0.310 144 F C -0.340 175.426 175.800 -0.056 0.000 1.124 144 F CA -1.056 57.002 58.000 0.097 0.000 1.252 144 F CB -0.093 38.958 39.000 0.085 0.000 1.010 144 F HN 0.011 nan 8.300 nan 0.000 0.518 145 Y N 0.532 120.746 120.300 -0.143 0.000 2.811 145 Y HA 0.094 4.644 4.550 -0.001 0.000 0.334 145 Y C 1.314 176.968 175.900 -0.409 0.000 1.247 145 Y CA 0.603 58.553 58.100 -0.250 0.000 1.526 145 Y CB 1.020 39.229 38.460 -0.417 0.000 1.284 145 Y HN 0.081 nan 8.280 nan 0.000 0.586 146 S N 3.753 118.917 115.700 -0.893 0.000 2.731 146 S HA 0.265 4.734 4.470 -0.001 0.000 0.244 146 S C -0.823 173.264 174.600 -0.856 0.000 1.084 146 S CA 0.314 58.100 58.200 -0.689 0.000 0.877 146 S CB 0.008 62.994 63.200 -0.358 0.000 0.798 146 S HN 0.756 nan 8.310 nan 0.000 0.496 147 K N -0.903 118.869 120.400 -1.047 0.000 2.610 147 K HA 0.569 4.889 4.320 -0.001 0.000 0.278 147 K C -0.326 176.056 176.600 -0.365 0.000 0.964 147 K CA -0.507 55.417 56.287 -0.604 0.000 0.859 147 K CB 0.738 33.075 32.500 -0.272 0.000 1.434 147 K HN 0.442 nan 8.250 nan 0.000 0.410 148 G N -0.020 108.754 108.800 -0.044 0.000 2.498 148 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.651 148 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.651 148 G C -1.499 173.545 174.900 0.240 0.000 1.284 148 G CA -0.579 44.562 45.100 0.068 0.000 0.950 148 G HN 0.583 nan 8.290 nan 0.000 0.511 149 V N 1.275 121.292 119.914 0.172 0.000 2.389 149 V HA 0.402 4.522 4.120 -0.001 0.000 0.264 149 V C 0.345 176.622 176.094 0.305 0.000 1.049 149 V CA -0.280 62.143 62.300 0.205 0.000 0.932 149 V CB 0.764 32.672 31.823 0.142 0.000 1.011 149 V HN 0.781 nan 8.190 nan 0.000 0.475 150 Y N 6.497 126.952 120.300 0.259 0.000 2.442 150 Y HA 0.401 4.950 4.550 -0.001 0.000 0.330 150 Y C -0.655 175.445 175.900 0.333 0.000 1.129 150 Y CA -0.066 58.201 58.100 0.278 0.000 1.365 150 Y CB 0.390 38.946 38.460 0.160 0.000 1.233 150 Y HN 0.630 nan 8.280 nan 0.000 0.529 151 Y N 5.989 126.045 120.300 -0.406 0.000 2.299 151 Y HA 0.291 4.841 4.550 -0.001 0.000 0.318 151 Y C -2.104 173.587 175.900 -0.347 0.000 1.205 151 Y CA -1.244 56.728 58.100 -0.213 0.000 1.106 151 Y CB 0.921 39.364 38.460 -0.030 0.000 1.246 151 Y HN 0.682 nan 8.280 nan 0.000 0.415 152 D N 4.237 124.141 120.400 -0.826 0.000 2.696 152 D HA 0.315 4.954 4.640 -0.001 0.000 0.251 152 D C 0.638 176.593 176.300 -0.576 0.000 1.188 152 D CA 0.610 54.266 54.000 -0.574 0.000 0.876 152 D CB 2.014 42.655 40.800 -0.265 0.000 1.334 152 D HN 0.880 nan 8.370 nan 0.000 0.540 153 E N 1.231 121.148 120.200 -0.471 0.000 2.338 153 E HA -0.091 4.258 4.350 -0.001 0.000 0.197 153 E C 1.414 177.941 176.600 -0.121 0.000 1.007 153 E CA 1.210 57.446 56.400 -0.273 0.000 0.849 153 E CB -0.269 29.364 29.700 -0.111 0.000 0.774 153 E HN 0.380 nan 8.360 nan 0.000 0.506 154 S N -0.907 114.740 115.700 -0.089 0.000 2.603 154 S HA 0.093 4.563 4.470 -0.001 0.000 0.220 154 S C 0.883 175.482 174.600 -0.002 0.000 0.967 154 S CA -0.201 57.986 58.200 -0.023 0.000 0.920 154 S CB -0.616 62.587 63.200 0.005 0.000 0.773 154 S HN 0.664 nan 8.310 nan 0.000 0.529 155 c N 4.133 122.726 118.600 -0.010 0.000 2.619 155 c HA 0.239 4.808 4.570 -0.001 0.000 0.389 155 c C 0.631 174.733 174.090 0.019 0.000 1.314 155 c CA -0.880 55.468 56.329 0.032 0.000 1.678 155 c CB -1.515 41.040 42.510 0.076 0.000 2.398 155 c HN 0.360 nan 8.230 nan 0.000 0.582 156 N N 2.995 121.704 118.700 0.015 0.000 2.411 156 N HA 0.051 4.791 4.740 -0.001 0.000 0.259 156 N C 1.026 176.542 175.510 0.011 0.000 1.103 156 N CA 0.456 53.513 53.050 0.012 0.000 0.954 156 N CB 1.227 39.718 38.487 0.006 0.000 1.085 156 N HN 0.729 nan 8.380 nan 0.000 0.485 157 S N 2.600 118.312 115.700 0.021 0.000 2.419 157 S HA -0.118 4.352 4.470 -0.001 0.000 0.235 157 S C 0.554 175.159 174.600 0.008 0.000 1.019 157 S CA 1.223 59.437 58.200 0.022 0.000 0.982 157 S CB 0.015 63.235 63.200 0.034 0.000 0.789 157 S HN 0.594 nan 8.310 nan 0.000 0.490 158 D N 0.645 121.048 120.400 0.005 0.000 2.349 158 D HA 0.107 4.747 4.640 -0.001 0.000 0.214 158 D C 0.510 176.805 176.300 -0.008 0.000 1.063 158 D CA 0.114 54.113 54.000 -0.001 0.000 0.847 158 D CB -0.333 40.468 40.800 0.002 0.000 0.933 158 D HN 0.458 nan 8.370 nan 0.000 0.513 159 N N 1.148 119.842 118.700 -0.011 0.000 2.839 159 N HA 0.108 4.848 4.740 -0.001 0.000 0.314 159 N C -0.473 175.019 175.510 -0.030 0.000 1.449 159 N CA -0.191 52.848 53.050 -0.018 0.000 1.050 159 N CB 0.285 38.763 38.487 -0.016 0.000 1.364 159 N HN 0.016 nan 8.380 nan 0.000 0.512 160 L N 2.218 123.423 121.223 -0.029 0.000 2.513 160 L HA 0.027 4.366 4.340 -0.001 0.000 0.272 160 L C 0.586 177.437 176.870 -0.031 0.000 1.187 160 L CA 0.123 54.941 54.840 -0.037 0.000 0.895 160 L CB 0.223 42.261 42.059 -0.036 0.000 1.147 160 L HN 0.510 nan 8.230 nan 0.000 0.483 161 N N -0.245 118.437 118.700 -0.031 0.000 2.039 161 N HA 0.090 4.830 4.740 -0.001 0.000 0.228 161 N C -0.370 175.173 175.510 0.054 0.000 1.369 161 N CA -0.458 52.588 53.050 -0.006 0.000 0.806 161 N CB 0.264 38.733 38.487 -0.030 0.000 1.190 161 N HN 0.514 nan 8.380 nan 0.000 0.506 162 H N 0.489 119.488 119.070 -0.118 0.000 2.961 162 H HA 0.820 5.376 4.556 -0.001 0.000 0.371 162 H C -1.614 173.632 175.328 -0.136 0.000 1.190 162 H CA -0.974 54.990 56.048 -0.141 0.000 1.138 162 H CB 2.018 31.618 29.762 -0.269 0.000 1.816 162 H HN 0.226 nan 8.280 nan 0.000 0.551 163 A N 3.710 126.317 122.820 -0.355 0.000 2.311 163 A HA 0.656 4.975 4.320 -0.001 0.000 0.306 163 A C -0.737 176.528 177.584 -0.531 0.000 1.189 163 A CA -0.118 51.728 52.037 -0.317 0.000 0.791 163 A CB 0.081 19.011 19.000 -0.116 0.000 1.172 163 A HN 0.595 nan 8.150 nan 0.000 0.481 164 V N 0.608 120.283 119.914 -0.400 0.000 3.181 164 V HA 0.745 4.864 4.120 -0.001 0.000 0.314 164 V C -0.382 175.604 176.094 -0.179 0.000 1.173 164 V CA -1.100 60.985 62.300 -0.359 0.000 1.052 164 V CB 1.775 33.393 31.823 -0.342 0.000 1.123 164 V HN 0.776 nan 8.190 nan 0.000 0.454 165 L N 1.595 122.744 121.223 -0.123 0.000 2.325 165 L HA 0.787 5.126 4.340 -0.001 0.000 0.281 165 L C 0.146 177.034 176.870 0.030 0.000 1.004 165 L CA -0.746 54.077 54.840 -0.029 0.000 0.823 165 L CB 1.464 43.525 42.059 0.002 0.000 1.236 165 L HN 1.053 nan 8.230 nan 0.000 0.415 166 A N 4.394 127.239 122.820 0.041 0.000 2.310 166 A HA 0.405 4.725 4.320 -0.001 0.000 0.300 166 A C 0.583 178.281 177.584 0.190 0.000 1.269 166 A CA -0.403 51.701 52.037 0.112 0.000 0.909 166 A CB 0.430 19.438 19.000 0.015 0.000 1.144 166 A HN 0.694 nan 8.150 nan 0.000 0.540 167 V N 0.848 120.924 119.914 0.269 0.000 3.542 167 V HA 0.645 4.765 4.120 -0.001 0.000 0.296 167 V C 0.657 176.984 176.094 0.388 0.000 1.364 167 V CA 0.535 63.023 62.300 0.313 0.000 1.118 167 V CB -1.015 31.000 31.823 0.319 0.000 0.972 167 V HN 1.588 nan 8.190 nan 0.000 0.430 168 G N -0.073 108.957 108.800 0.384 0.000 2.333 168 G HA2 0.486 4.445 3.960 -0.001 0.000 0.288 168 G HA3 0.486 4.445 3.960 -0.001 0.000 0.288 168 G C -1.423 173.717 174.900 0.400 0.000 1.286 168 G CA -0.041 45.222 45.100 0.271 0.000 0.865 168 G HN 1.243 nan 8.290 nan 0.000 0.506 169 Y N -2.671 117.678 120.300 0.081 0.000 2.741 169 Y HA 0.831 5.381 4.550 -0.000 0.000 0.339 169 Y C 0.221 175.958 175.900 -0.271 0.000 1.226 169 Y CA -0.255 57.787 58.100 -0.097 0.000 1.072 169 Y CB 0.918 39.241 38.460 -0.229 0.000 1.331 169 Y HN 2.169 nan 8.280 nan 0.000 0.453 170 G N 0.418 108.993 108.800 -0.375 0.000 2.356 170 G HA2 0.488 4.447 3.960 -0.001 0.000 0.281 170 G HA3 0.488 4.447 3.960 -0.001 0.000 0.281 170 G C -2.273 172.258 174.900 -0.614 0.000 1.246 170 G CA -0.588 44.267 45.100 -0.408 0.000 0.889 170 G HN 0.811 nan 8.290 nan 0.000 0.486 171 I N 0.275 120.687 120.570 -0.265 0.000 2.730 171 I HA 0.633 4.803 4.170 -0.001 0.000 0.298 171 I C -0.644 175.590 176.117 0.194 0.000 1.089 171 I CA -0.678 60.589 61.300 -0.055 0.000 1.041 171 I CB 2.517 40.495 38.000 -0.038 0.000 1.235 171 I HN 0.543 nan 8.210 nan 0.000 0.423 172 Q N 4.881 124.826 119.800 0.243 0.000 2.275 172 Q HA 0.298 4.638 4.340 -0.001 0.000 0.258 172 Q C -1.111 174.939 176.000 0.084 0.000 0.960 172 Q CA -0.656 55.242 55.803 0.158 0.000 0.801 172 Q CB 1.436 30.235 28.738 0.103 0.000 1.302 172 Q HN 0.591 nan 8.270 nan 0.000 0.433 173 K N 2.554 122.982 120.400 0.046 0.000 3.035 173 K HA -0.290 4.029 4.320 -0.001 0.000 0.262 173 K C 0.548 177.161 176.600 0.021 0.000 1.024 173 K CA 0.820 57.122 56.287 0.025 0.000 0.748 173 K CB -1.711 30.800 32.500 0.018 0.000 1.247 173 K HN 1.144 nan 8.250 nan 0.000 0.482 174 G N -0.436 108.377 108.800 0.021 0.000 2.176 174 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.253 174 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.253 174 G C -0.366 174.537 174.900 0.006 0.000 0.979 174 G CA 0.143 45.247 45.100 0.006 0.000 0.641 174 G HN 0.381 nan 8.290 nan 0.000 0.530 175 N N 1.072 119.795 118.700 0.038 0.000 2.446 175 N HA 0.339 5.079 4.740 -0.001 0.000 0.265 175 N C 0.015 175.577 175.510 0.087 0.000 0.975 175 N CA -0.367 52.710 53.050 0.045 0.000 0.928 175 N CB 1.369 39.896 38.487 0.067 0.000 1.160 175 N HN 0.358 nan 8.380 nan 0.000 0.495 176 K N 2.055 122.448 120.400 -0.011 0.000 2.355 176 K HA 0.127 4.446 4.320 -0.001 0.000 0.270 176 K C 0.178 176.749 176.600 -0.048 0.000 1.003 176 K CA 0.047 56.266 56.287 -0.112 0.000 0.957 176 K CB 0.428 32.819 32.500 -0.182 0.000 0.939 176 K HN 0.675 nan 8.250 nan 0.000 0.482 177 H N -0.647 118.342 119.070 -0.136 0.000 3.037 177 H HA 0.204 4.760 4.556 -0.001 0.000 0.336 177 H C -1.660 173.605 175.328 -0.106 0.000 1.323 177 H CA -1.091 54.910 56.048 -0.078 0.000 1.159 177 H CB 0.255 30.057 29.762 0.066 0.000 1.882 177 H HN 0.565 nan 8.280 nan 0.000 0.535 178 W N 1.607 123.088 121.300 0.302 0.000 2.417 178 W HA 0.548 5.207 4.660 -0.001 0.000 0.317 178 W C 0.163 176.878 176.519 0.327 0.000 1.121 178 W CA -0.861 56.645 57.345 0.267 0.000 1.208 178 W CB 1.203 30.776 29.460 0.189 0.000 1.253 178 W HN 0.316 nan 8.180 nan 0.000 0.533 179 I N 5.635 126.535 120.570 0.550 0.000 2.301 179 I HA 0.157 4.327 4.170 -0.001 0.000 0.292 179 I C -0.146 176.193 176.117 0.370 0.000 1.046 179 I CA -0.516 61.027 61.300 0.405 0.000 1.282 179 I CB 0.002 38.184 38.000 0.303 0.000 1.409 179 I HN 0.125 nan 8.210 nan 0.000 0.484 180 I N 6.424 127.181 120.570 0.311 0.000 2.525 180 I HA 0.355 4.525 4.170 -0.001 0.000 0.301 180 I C 0.051 176.276 176.117 0.180 0.000 0.992 180 I CA -0.717 60.705 61.300 0.204 0.000 1.162 180 I CB 1.682 39.751 38.000 0.115 0.000 1.332 180 I HN 0.553 nan 8.210 nan 0.000 0.458 181 K N 4.315 124.719 120.400 0.006 0.000 2.307 181 K HA 0.337 4.657 4.320 -0.001 0.000 0.263 181 K C -0.604 175.788 176.600 -0.346 0.000 0.973 181 K CA -0.516 55.581 56.287 -0.316 0.000 0.846 181 K CB 1.279 33.651 32.500 -0.213 0.000 1.100 181 K HN 0.507 nan 8.250 nan 0.000 0.438 182 N N 0.494 118.932 118.700 -0.437 0.000 2.478 182 N HA 0.264 5.004 4.740 -0.001 0.000 0.275 182 N C -0.330 174.855 175.510 -0.542 0.000 1.221 182 N CA -0.441 52.265 53.050 -0.574 0.000 0.979 182 N CB 1.630 39.610 38.487 -0.845 0.000 1.202 182 N HN 0.503 nan 8.380 nan 0.000 0.564 183 S N -0.142 115.156 115.700 -0.670 0.000 2.593 183 S HA 0.179 4.648 4.470 -0.001 0.000 0.236 183 S C -0.005 174.405 174.600 -0.316 0.000 0.991 183 S CA -0.427 57.425 58.200 -0.580 0.000 0.963 183 S CB 0.064 62.838 63.200 -0.710 0.000 0.865 183 S HN 0.545 nan 8.310 nan 0.000 0.488 184 W N 2.920 123.982 121.300 -0.397 0.000 3.213 184 W HA 0.571 5.231 4.660 -0.001 0.000 0.430 184 W C 1.131 177.555 176.519 -0.158 0.000 0.975 184 W CA -0.849 56.302 57.345 -0.323 0.000 2.015 184 W CB -1.295 27.880 29.460 -0.475 0.000 1.047 184 W HN 0.368 nan 8.180 nan 0.000 0.797 185 G N 1.700 110.517 108.800 0.027 0.000 2.814 185 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.677 185 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.677 185 G C 0.746 175.718 174.900 0.119 0.000 1.429 185 G CA -0.070 45.061 45.100 0.052 0.000 0.868 185 G HN 0.399 nan 8.290 nan 0.000 0.553 186 E N -0.379 119.886 120.200 0.108 0.000 2.502 186 E HA -0.012 4.338 4.350 -0.001 0.000 0.194 186 E C 1.439 178.139 176.600 0.166 0.000 1.062 186 E CA 0.455 56.940 56.400 0.141 0.000 0.867 186 E CB 0.070 29.841 29.700 0.119 0.000 0.888 186 E HN 0.479 nan 8.360 nan 0.000 0.510 187 N N -0.009 118.796 118.700 0.175 0.000 2.461 187 N HA -0.038 4.701 4.740 -0.001 0.000 0.188 187 N C -0.800 174.851 175.510 0.236 0.000 1.134 187 N CA 0.068 53.216 53.050 0.164 0.000 0.878 187 N CB 0.228 38.795 38.487 0.134 0.000 0.972 187 N HN 0.278 nan 8.380 nan 0.000 0.456 188 W N 0.195 121.549 121.300 0.091 0.000 2.781 188 W HA 0.479 5.138 4.660 -0.001 0.000 0.345 188 W C 0.569 177.153 176.519 0.108 0.000 1.085 188 W CA 0.579 57.996 57.345 0.120 0.000 1.198 188 W CB 0.864 30.439 29.460 0.192 0.000 1.423 188 W HN 0.148 nan 8.180 nan 0.000 0.532 189 G N 3.105 111.345 108.800 -0.932 0.000 2.622 189 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.272 189 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.272 189 G C -0.247 174.570 174.900 -0.139 0.000 1.308 189 G CA 0.065 44.716 45.100 -0.748 0.000 0.919 189 G HN 0.924 nan 8.290 nan 0.000 0.565 190 N N 1.925 120.676 118.700 0.084 0.000 2.549 190 N HA 0.476 5.216 4.740 -0.001 0.000 0.267 190 N C 1.251 176.872 175.510 0.184 0.000 1.182 190 N CA 1.718 54.831 53.050 0.104 0.000 1.019 190 N CB -0.687 37.896 38.487 0.160 0.000 1.380 190 N HN 1.854 nan 8.380 nan 0.000 0.505 191 K N 1.694 122.179 120.400 0.141 0.000 3.016 191 K HA -0.153 4.167 4.320 -0.001 0.000 0.262 191 K C 1.193 177.957 176.600 0.273 0.000 1.043 191 K CA 1.902 58.300 56.287 0.184 0.000 0.761 191 K CB -2.449 30.150 32.500 0.164 0.000 1.230 191 K HN 1.374 nan 8.250 nan 0.000 0.485 192 G N -3.580 105.373 108.800 0.256 0.000 2.232 192 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.226 192 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.226 192 G C 0.350 175.280 174.900 0.051 0.000 0.996 192 G CA 0.440 45.643 45.100 0.171 0.000 0.626 192 G HN 1.333 nan 8.290 nan 0.000 0.509 193 Y N -0.056 120.356 120.300 0.187 0.000 2.568 193 Y HA 0.839 5.389 4.550 -0.001 0.000 0.327 193 Y C 0.517 176.485 175.900 0.113 0.000 1.163 193 Y CA -0.890 57.300 58.100 0.151 0.000 1.219 193 Y CB 1.536 40.059 38.460 0.105 0.000 1.308 193 Y HN 0.294 nan 8.280 nan 0.000 0.503 194 I N 1.578 122.239 120.570 0.152 0.000 2.692 194 I HA 0.374 4.543 4.170 -0.001 0.000 0.293 194 I C -1.964 174.098 176.117 -0.092 0.000 1.200 194 I CA -0.763 60.360 61.300 -0.295 0.000 1.036 194 I CB 1.399 39.020 38.000 -0.631 0.000 1.258 194 I HN 0.436 nan 8.210 nan 0.000 0.421 195 L N 7.538 128.710 121.223 -0.085 0.000 2.264 195 L HA 0.500 4.840 4.340 -0.001 0.000 0.289 195 L C -0.446 176.516 176.870 0.153 0.000 1.044 195 L CA -0.348 54.526 54.840 0.057 0.000 0.807 195 L CB 1.333 43.300 42.059 -0.153 0.000 1.192 195 L HN 0.554 nan 8.230 nan 0.000 0.425 196 M N 2.527 122.308 119.600 0.301 0.000 2.436 196 M HA 0.457 4.937 4.480 -0.001 0.000 0.331 196 M C 0.293 176.861 176.300 0.447 0.000 1.135 196 M CA -0.618 54.919 55.300 0.396 0.000 0.987 196 M CB 2.066 34.895 32.600 0.381 0.000 1.687 196 M HN 0.668 nan 8.290 nan 0.000 0.445 197 A N 3.650 126.722 122.820 0.419 0.000 2.563 197 A HA 0.035 4.354 4.320 -0.001 0.000 0.256 197 A C 0.109 177.860 177.584 0.279 0.000 1.056 197 A CA 0.556 52.776 52.037 0.305 0.000 0.775 197 A CB -0.156 19.031 19.000 0.311 0.000 0.973 197 A HN 0.860 nan 8.150 nan 0.000 0.516 198 R N 2.729 123.258 120.500 0.049 0.000 2.486 198 R HA 0.218 4.557 4.340 -0.001 0.000 0.286 198 R C -0.112 176.133 176.300 -0.092 0.000 0.999 198 R CA -0.440 55.542 56.100 -0.196 0.000 0.993 198 R CB 0.384 30.190 30.300 -0.824 0.000 1.084 198 R HN 0.902 nan 8.270 nan 0.000 0.487 199 N N 1.539 120.235 118.700 -0.006 0.000 2.708 199 N HA -0.195 4.545 4.740 -0.001 0.000 0.251 199 N C -0.966 174.555 175.510 0.018 0.000 1.123 199 N CA 1.161 54.211 53.050 -0.000 0.000 0.739 199 N CB -0.639 37.798 38.487 -0.083 0.000 1.113 199 N HN 0.557 nan 8.380 nan 0.000 0.561 200 K N 1.000 121.439 120.400 0.065 0.000 2.598 200 K HA 0.308 4.628 4.320 -0.001 0.000 0.226 200 K C 0.731 177.413 176.600 0.137 0.000 1.156 200 K CA 0.808 57.119 56.287 0.039 0.000 1.122 200 K CB -0.731 31.728 32.500 -0.068 0.000 1.739 200 K HN 0.348 nan 8.250 nan 0.000 0.472 201 N N 2.448 121.213 118.700 0.108 0.000 2.721 201 N HA -0.273 4.466 4.740 -0.001 0.000 0.249 201 N C 0.064 175.659 175.510 0.140 0.000 1.072 201 N CA 0.957 54.077 53.050 0.117 0.000 0.710 201 N CB -2.338 36.219 38.487 0.117 0.000 0.993 201 N HN 0.777 nan 8.380 nan 0.000 0.547 202 N N -2.941 115.856 118.700 0.160 0.000 2.708 202 N HA -0.041 4.699 4.740 -0.001 0.000 0.255 202 N C 0.174 175.786 175.510 0.171 0.000 1.046 202 N CA 1.784 54.931 53.050 0.162 0.000 0.715 202 N CB -1.522 37.030 38.487 0.108 0.000 0.895 202 N HN 2.137 nan 8.380 nan 0.000 0.545 203 A N 1.008 123.972 122.820 0.240 0.000 2.566 203 A HA 0.334 4.653 4.320 -0.001 0.000 0.245 203 A C 1.781 179.477 177.584 0.187 0.000 1.056 203 A CA 0.578 52.770 52.037 0.259 0.000 0.757 203 A CB -0.355 18.883 19.000 0.398 0.000 0.979 203 A HN 1.400 nan 8.150 nan 0.000 0.508 204 c N 0.854 119.534 118.600 0.132 0.000 4.297 204 c HA -0.152 4.417 4.570 -0.001 0.000 0.290 204 c C 1.725 175.834 174.090 0.032 0.000 1.444 204 c CA 0.781 57.155 56.329 0.075 0.000 1.982 204 c CB -2.389 40.171 42.510 0.083 0.000 1.276 204 c HN 2.842 nan 8.230 nan 0.000 0.797 205 G N -0.540 108.285 108.800 0.043 0.000 2.179 205 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.257 205 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.257 205 G C 0.544 175.434 174.900 -0.016 0.000 1.010 205 G CA 0.522 45.630 45.100 0.014 0.000 0.736 205 G HN 1.044 nan 8.290 nan 0.000 0.513 206 I N 0.546 121.108 120.570 -0.012 0.000 2.236 206 I HA -0.036 4.133 4.170 -0.001 0.000 0.249 206 I C 2.440 178.455 176.117 -0.169 0.000 1.102 206 I CA 2.796 64.033 61.300 -0.105 0.000 1.365 206 I CB -0.039 37.892 38.000 -0.114 0.000 1.051 206 I HN 0.669 nan 8.210 nan 0.000 0.420 207 A N -0.711 122.054 122.820 -0.092 0.000 2.460 207 A HA 0.224 4.544 4.320 -0.001 0.000 0.258 207 A C 1.514 179.076 177.584 -0.036 0.000 1.300 207 A CA -0.089 51.898 52.037 -0.082 0.000 0.913 207 A CB -0.633 18.356 19.000 -0.019 0.000 1.031 207 A HN 0.398 nan 8.150 nan 0.000 0.512 208 N N -0.102 118.577 118.700 -0.035 0.000 2.368 208 N HA 0.122 4.861 4.740 -0.001 0.000 0.176 208 N C 0.458 175.953 175.510 -0.024 0.000 1.021 208 N CA 0.945 53.983 53.050 -0.020 0.000 0.888 208 N CB 0.116 38.593 38.487 -0.016 0.000 0.995 208 N HN 0.424 nan 8.380 nan 0.000 0.437 209 L N 0.464 121.664 121.223 -0.039 0.000 2.913 209 L HA 0.469 4.809 4.340 -0.001 0.000 0.283 209 L C -0.572 176.279 176.870 -0.032 0.000 1.336 209 L CA -0.405 54.413 54.840 -0.036 0.000 0.815 209 L CB 0.734 42.764 42.059 -0.048 0.000 1.188 209 L HN -0.079 nan 8.230 nan 0.000 0.551 210 A N 0.862 123.670 122.820 -0.020 0.000 2.354 210 A HA 0.750 5.070 4.320 -0.001 0.000 0.269 210 A C 0.286 177.906 177.584 0.059 0.000 1.109 210 A CA 0.027 52.068 52.037 0.006 0.000 0.800 210 A CB 0.705 19.699 19.000 -0.010 0.000 1.045 210 A HN 0.459 nan 8.150 nan 0.000 0.489 211 S N 0.088 115.860 115.700 0.120 0.000 2.578 211 S HA 0.777 5.246 4.470 -0.001 0.000 0.272 211 S C -0.880 173.857 174.600 0.229 0.000 1.145 211 S CA -0.658 57.609 58.200 0.112 0.000 0.835 211 S CB 0.811 64.072 63.200 0.102 0.000 1.104 211 S HN 1.775 nan 8.310 nan 0.000 0.458 212 F N -1.315 118.652 119.950 0.028 0.000 2.608 212 F HA 0.882 5.409 4.527 -0.000 0.000 0.309 212 F C -3.211 172.322 175.800 -0.445 0.000 1.103 212 F CA -2.300 55.611 58.000 -0.149 0.000 0.954 212 F CB 1.323 40.276 39.000 -0.078 0.000 1.267 212 F HN 0.471 nan 8.300 nan 0.000 0.444 213 P HA 0.127 nan 4.420 nan 0.000 0.275 213 P C -1.142 176.064 177.300 -0.157 0.000 1.228 213 P CA -0.316 62.363 63.100 -0.701 0.000 0.786 213 P CB 1.565 32.841 31.700 -0.706 0.000 0.927 214 K N 3.811 124.126 120.400 -0.140 0.000 2.293 214 K HA 0.440 4.759 4.320 -0.001 0.000 0.267 214 K C 0.188 176.770 176.600 -0.030 0.000 1.010 214 K CA -0.408 55.867 56.287 -0.020 0.000 0.875 214 K CB 0.705 33.170 32.500 -0.058 0.000 1.106 214 K HN 0.680 nan 8.250 nan 0.000 0.450 215 M N 0.000 119.599 119.600 -0.001 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 215 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 215 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411