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_C 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 0.000 177.629 177.584 0.076 0.000 1.274 1 A CA 0.000 52.074 52.037 0.062 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 P HA 0.253 nan 4.420 nan 0.000 0.265 2 P C 0.128 177.481 177.300 0.088 0.000 1.193 2 P CA 0.270 63.386 63.100 0.026 0.000 0.765 2 P CB 0.725 32.391 31.700 -0.056 0.000 0.823 3 D N -0.205 120.210 120.400 0.026 0.000 2.264 3 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 3 D C 0.013 176.325 176.300 0.020 0.000 0.966 3 D CA 1.397 55.426 54.000 0.049 0.000 0.864 3 D CB 0.097 40.890 40.800 -0.012 0.000 0.933 3 D HN 0.213 nan 8.370 nan 0.000 0.499 4 S N -1.049 114.546 115.700 -0.176 0.000 2.541 4 S HA 0.642 5.112 4.470 -0.000 0.000 0.271 4 S C -0.998 173.236 174.600 -0.610 0.000 1.133 4 S CA -0.842 57.104 58.200 -0.423 0.000 0.876 4 S CB 2.888 65.940 63.200 -0.247 0.000 1.105 4 S HN -0.180 nan 8.310 nan 0.000 0.470 5 V N 1.967 121.365 119.914 -0.860 0.000 2.851 5 V HA 0.595 4.715 4.120 -0.000 0.000 0.307 5 V C -1.549 174.228 176.094 -0.528 0.000 1.129 5 V CA -0.641 61.230 62.300 -0.716 0.000 0.932 5 V CB 2.224 33.569 31.823 -0.797 0.000 1.024 5 V HN 0.920 nan 8.190 nan 0.000 0.426 6 D N 2.107 122.225 120.400 -0.470 0.000 2.330 6 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 6 D C 0.068 176.202 176.300 -0.278 0.000 1.306 6 D CA -0.358 53.478 54.000 -0.273 0.000 0.956 6 D CB 0.941 41.634 40.800 -0.179 0.000 1.261 6 D HN 0.456 nan 8.370 nan 0.000 0.544 7 Y N 1.519 121.765 120.300 -0.090 0.000 2.569 7 Y HA -0.056 4.494 4.550 -0.000 0.000 0.293 7 Y C 2.309 178.223 175.900 0.022 0.000 1.144 7 Y CA 0.856 58.908 58.100 -0.080 0.000 1.321 7 Y CB 0.044 38.462 38.460 -0.070 0.000 0.982 7 Y HN 0.248 nan 8.280 nan 0.000 0.558 8 R N 0.123 120.685 120.500 0.102 0.000 2.092 8 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 8 R C 1.992 178.321 176.300 0.049 0.000 1.119 8 R CA 1.329 57.470 56.100 0.069 0.000 0.970 8 R CB -0.118 30.143 30.300 -0.065 0.000 0.864 8 R HN 0.317 nan 8.270 nan 0.000 0.440 9 K N 0.456 120.853 120.400 -0.005 0.000 2.167 9 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 9 K C 1.467 178.085 176.600 0.030 0.000 1.052 9 K CA 0.881 57.161 56.287 -0.012 0.000 0.956 9 K CB 0.136 32.599 32.500 -0.061 0.000 0.735 9 K HN 0.079 nan 8.250 nan 0.000 0.451 10 K N 0.149 120.581 120.400 0.053 0.000 2.505 10 K HA 0.032 4.352 4.320 -0.000 0.000 0.192 10 K C 0.577 177.389 176.600 0.353 0.000 1.025 10 K CA 0.440 56.817 56.287 0.151 0.000 1.086 10 K CB 0.396 32.917 32.500 0.035 0.000 0.840 10 K HN 0.314 nan 8.250 nan 0.000 0.514 11 G N 1.116 110.074 108.800 0.264 0.000 2.176 11 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 11 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 11 G C 0.152 175.198 174.900 0.244 0.000 1.024 11 G CA 0.103 45.331 45.100 0.212 0.000 0.755 11 G HN 0.359 nan 8.290 nan 0.000 0.507 12 Y N -1.004 119.369 120.300 0.122 0.000 2.458 12 Y HA 0.402 4.952 4.550 -0.000 0.000 0.254 12 Y C 1.501 177.455 175.900 0.089 0.000 1.120 12 Y CA -0.057 58.105 58.100 0.104 0.000 1.282 12 Y CB 0.791 39.333 38.460 0.137 0.000 1.109 12 Y HN 0.216 nan 8.280 nan 0.000 0.526 13 V N 0.941 121.009 119.914 0.257 0.000 2.547 13 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 13 V C 0.246 176.433 176.094 0.156 0.000 1.040 13 V CA -1.016 61.408 62.300 0.206 0.000 0.913 13 V CB 1.469 33.444 31.823 0.252 0.000 0.992 13 V HN 0.162 nan 8.190 nan 0.000 0.449 14 T N 3.051 117.684 114.554 0.131 0.000 2.902 14 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 14 T C -2.663 172.109 174.700 0.119 0.000 0.992 14 T CA -1.987 60.175 62.100 0.102 0.000 1.015 14 T CB 1.034 69.945 68.868 0.071 0.000 1.044 14 T HN 0.443 nan 8.240 nan 0.000 0.520 15 P HA 0.138 nan 4.420 nan 0.000 0.266 15 P C -0.471 176.873 177.300 0.072 0.000 1.193 15 P CA -0.380 62.781 63.100 0.100 0.000 0.770 15 P CB 0.208 31.954 31.700 0.077 0.000 0.836 16 V N 4.026 123.977 119.914 0.061 0.000 2.540 16 V HA -0.007 4.113 4.120 -0.000 0.000 0.297 16 V C 0.849 176.924 176.094 -0.031 0.000 1.024 16 V CA 0.694 62.970 62.300 -0.041 0.000 1.105 16 V CB -0.475 31.305 31.823 -0.072 0.000 0.938 16 V HN 0.494 nan 8.190 nan 0.000 0.482 17 K N 3.798 124.152 120.400 -0.077 0.000 2.245 17 K HA 0.477 4.797 4.320 -0.000 0.000 0.234 17 K C -0.266 176.182 176.600 -0.254 0.000 1.021 17 K CA -0.803 55.429 56.287 -0.090 0.000 0.898 17 K CB 1.523 34.053 32.500 0.048 0.000 1.163 17 K HN 0.711 nan 8.250 nan 0.000 0.459 18 N N 1.231 119.768 118.700 -0.271 0.000 2.461 18 N HA 0.031 4.771 4.740 -0.000 0.000 0.284 18 N C 0.035 175.300 175.510 -0.408 0.000 1.049 18 N CA -0.181 52.698 53.050 -0.284 0.000 0.889 18 N CB 1.254 39.694 38.487 -0.079 0.000 1.365 18 N HN 0.644 nan 8.380 nan 0.000 0.499 19 Q N 3.324 122.780 119.800 -0.573 0.000 1.838 19 Q HA 0.281 4.621 4.340 -0.000 0.000 0.242 19 Q C 0.517 176.532 176.000 0.025 0.000 0.966 19 Q CA 0.389 55.982 55.803 -0.350 0.000 0.870 19 Q CB -0.381 28.131 28.738 -0.377 0.000 0.911 19 Q HN 0.576 nan 8.270 nan 0.000 0.434 20 G N 0.981 109.770 108.800 -0.019 0.000 3.277 20 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.684 20 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.684 20 G C -0.430 174.469 174.900 -0.002 0.000 0.923 20 G CA -0.103 44.968 45.100 -0.048 0.000 0.779 20 G HN 0.512 nan 8.290 nan 0.000 0.508 21 Q N -2.423 117.346 119.800 -0.052 0.000 2.468 21 Q HA -0.208 4.132 4.340 -0.000 0.000 0.289 21 Q C 0.456 176.461 176.000 0.009 0.000 1.299 21 Q CA 1.825 57.610 55.803 -0.031 0.000 0.838 21 Q CB -2.126 26.596 28.738 -0.027 0.000 1.195 21 Q HN 2.266 nan 8.270 nan 0.000 0.456 22 c N -1.921 116.700 118.600 0.035 0.000 3.198 22 c HA 0.509 5.079 4.570 -0.000 0.000 0.438 22 c C 1.007 175.158 174.090 0.102 0.000 0.952 22 c CA -0.020 56.352 56.329 0.072 0.000 1.216 22 c CB 0.964 43.532 42.510 0.097 0.000 1.594 22 c HN 0.662 nan 8.230 nan 0.000 0.598 23 G N 4.305 113.173 108.800 0.114 0.000 3.090 23 G HA2 0.330 4.290 3.960 -0.000 0.000 0.259 23 G HA3 0.330 4.290 3.960 -0.000 0.000 0.259 23 G C 0.849 175.869 174.900 0.201 0.000 0.797 23 G CA 0.526 45.722 45.100 0.161 0.000 2.032 23 G HN 1.541 nan 8.290 nan 0.000 0.614 24 S N -1.020 114.726 115.700 0.077 0.000 2.574 24 S HA -0.030 4.440 4.470 -0.000 0.000 0.242 24 S C 2.092 176.534 174.600 -0.263 0.000 0.982 24 S CA 0.140 58.199 58.200 -0.236 0.000 0.977 24 S CB -0.760 62.443 63.200 0.005 0.000 0.814 24 S HN 0.764 nan 8.310 nan 0.000 0.464 25 C N 1.273 120.548 119.300 -0.041 0.000 2.413 25 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 25 C C 2.692 177.636 174.990 -0.076 0.000 1.265 25 C CA 0.562 59.575 59.018 -0.008 0.000 1.752 25 C CB -1.955 25.842 27.740 0.095 0.000 1.998 25 C HN 0.873 nan 8.230 nan 0.000 0.489 26 W N 2.424 123.725 121.300 0.002 0.000 2.338 26 W HA -0.026 4.634 4.660 -0.000 0.000 0.304 26 W C 2.292 178.747 176.519 -0.106 0.000 1.212 26 W CA 1.408 58.702 57.345 -0.086 0.000 1.264 26 W CB -1.630 27.764 29.460 -0.110 0.000 1.142 26 W HN 0.495 nan 8.180 nan 0.000 0.512 27 A N 1.369 123.602 122.820 -0.979 0.000 1.865 27 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 27 A C 1.932 179.220 177.584 -0.494 0.000 1.191 27 A CA 1.945 53.430 52.037 -0.921 0.000 0.623 27 A CB -1.524 16.706 19.000 -1.283 0.000 0.826 27 A HN 0.226 nan 8.150 nan 0.000 0.444 28 F N 0.065 119.770 119.950 -0.409 0.000 2.171 28 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 28 F C 2.996 178.676 175.800 -0.201 0.000 1.090 28 F CA 1.596 59.423 58.000 -0.288 0.000 1.293 28 F CB -0.454 38.360 39.000 -0.310 0.000 1.013 28 F HN 0.254 nan 8.300 nan 0.000 0.486 29 S N -0.647 115.038 115.700 -0.025 0.000 2.356 29 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 29 S C 2.343 176.947 174.600 0.007 0.000 1.032 29 S CA 1.688 59.869 58.200 -0.033 0.000 1.005 29 S CB -0.465 62.696 63.200 -0.065 0.000 0.867 29 S HN 0.315 nan 8.310 nan 0.000 0.449 30 S N 0.931 116.596 115.700 -0.059 0.000 2.353 30 S HA -0.090 4.380 4.470 -0.000 0.000 0.222 30 S C 1.928 176.605 174.600 0.128 0.000 1.035 30 S CA 1.499 59.675 58.200 -0.040 0.000 1.025 30 S CB -0.729 62.320 63.200 -0.252 0.000 0.902 30 S HN 0.414 nan 8.310 nan 0.000 0.440 31 V N 1.872 121.778 119.914 -0.013 0.000 2.469 31 V HA -0.188 3.932 4.120 -0.000 0.000 0.251 31 V C 2.561 178.675 176.094 0.034 0.000 1.064 31 V CA 1.908 64.197 62.300 -0.018 0.000 1.066 31 V CB -1.540 30.180 31.823 -0.172 0.000 0.667 31 V HN 0.611 nan 8.190 nan 0.000 0.461 32 G N -0.502 108.323 108.800 0.041 0.000 2.421 32 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 32 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 32 G C 1.775 176.729 174.900 0.090 0.000 1.171 32 G CA 1.012 46.148 45.100 0.061 0.000 0.775 32 G HN 0.610 nan 8.290 nan 0.000 0.543 33 A N 0.492 123.398 122.820 0.143 0.000 1.898 33 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 33 A C 2.460 180.110 177.584 0.110 0.000 1.181 33 A CA 1.224 53.351 52.037 0.150 0.000 0.620 33 A CB -0.428 18.729 19.000 0.262 0.000 0.819 33 A HN 0.346 nan 8.150 nan 0.000 0.442 34 L N -0.652 120.661 121.223 0.150 0.000 1.989 34 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 34 L C 2.618 179.520 176.870 0.052 0.000 1.071 34 L CA 1.958 56.856 54.840 0.098 0.000 0.749 34 L CB -0.737 41.404 42.059 0.135 0.000 0.890 34 L HN 0.478 nan 8.230 nan 0.000 0.431 35 E N -0.111 120.119 120.200 0.050 0.000 2.160 35 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 35 E C 2.166 178.771 176.600 0.008 0.000 0.991 35 E CA 1.042 57.457 56.400 0.025 0.000 0.810 35 E CB -0.329 29.390 29.700 0.032 0.000 0.742 35 E HN 0.594 nan 8.360 nan 0.000 0.466 36 G N 0.568 109.389 108.800 0.034 0.000 2.422 36 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 36 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 36 G C 1.570 176.485 174.900 0.025 0.000 1.146 36 G CA 0.502 45.636 45.100 0.056 0.000 0.769 36 G HN 0.095 nan 8.290 nan 0.000 0.547 37 Q N -0.399 119.406 119.800 0.009 0.000 2.187 37 Q HA 0.236 4.576 4.340 -0.000 0.000 0.199 37 Q C 2.465 178.448 176.000 -0.029 0.000 0.957 37 Q CA 0.242 56.046 55.803 0.001 0.000 0.857 37 Q CB -0.385 28.358 28.738 0.007 0.000 0.929 37 Q HN 0.438 nan 8.270 nan 0.000 0.453 38 L N 0.477 121.681 121.223 -0.033 0.000 1.989 38 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 38 L C 2.126 178.942 176.870 -0.091 0.000 1.071 38 L CA 1.992 56.808 54.840 -0.040 0.000 0.749 38 L CB -0.332 41.713 42.059 -0.024 0.000 0.890 38 L HN 0.235 nan 8.230 nan 0.000 0.431 39 K N 0.740 121.039 120.400 -0.169 0.000 2.025 39 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 39 K C 2.090 178.482 176.600 -0.346 0.000 1.049 39 K CA 1.928 58.032 56.287 -0.305 0.000 0.933 39 K CB -0.430 31.772 32.500 -0.496 0.000 0.714 39 K HN 0.112 nan 8.250 nan 0.000 0.438 40 K N 0.301 120.510 120.400 -0.318 0.000 2.152 40 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 40 K C 2.046 178.636 176.600 -0.016 0.000 1.048 40 K CA 1.657 57.904 56.287 -0.066 0.000 0.933 40 K CB -0.051 32.549 32.500 0.167 0.000 0.721 40 K HN 0.257 nan 8.250 nan 0.000 0.447 41 K N -0.457 119.922 120.400 -0.035 0.000 2.102 41 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 41 K C 2.000 178.587 176.600 -0.022 0.000 1.031 41 K CA 1.495 57.774 56.287 -0.014 0.000 0.962 41 K CB -0.029 32.466 32.500 -0.007 0.000 0.811 41 K HN 0.217 nan 8.250 nan 0.000 0.453 42 T N -2.816 111.717 114.554 -0.034 0.000 3.067 42 T HA 0.145 4.495 4.350 -0.000 0.000 0.261 42 T C 1.376 176.053 174.700 -0.038 0.000 1.110 42 T CA 0.918 63.001 62.100 -0.028 0.000 1.113 42 T CB 0.141 68.995 68.868 -0.023 0.000 0.917 42 T HN 0.518 nan 8.240 nan 0.000 0.499 43 G N 0.570 109.330 108.800 -0.068 0.000 2.205 43 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.261 43 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.261 43 G C 0.221 175.074 174.900 -0.078 0.000 0.980 43 G CA 0.491 45.547 45.100 -0.073 0.000 0.632 43 G HN 1.102 nan 8.290 nan 0.000 0.533 44 K N -0.338 120.020 120.400 -0.070 0.000 2.138 44 K HA 0.889 5.209 4.320 -0.000 0.000 0.263 44 K C -0.377 176.181 176.600 -0.070 0.000 0.965 44 K CA -0.361 55.894 56.287 -0.053 0.000 0.868 44 K CB 1.748 34.231 32.500 -0.028 0.000 1.083 44 K HN 1.171 nan 8.250 nan 0.000 0.443 45 L N 3.079 124.272 121.223 -0.051 0.000 2.277 45 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 45 L C -0.964 175.900 176.870 -0.011 0.000 1.028 45 L CA -0.601 54.214 54.840 -0.042 0.000 0.835 45 L CB 0.362 42.404 42.059 -0.030 0.000 1.215 45 L HN 0.717 nan 8.230 nan 0.000 0.425 46 L N 3.722 124.942 121.223 -0.005 0.000 2.319 46 L HA 0.542 4.882 4.340 -0.000 0.000 0.267 46 L C -0.247 176.634 176.870 0.017 0.000 1.011 46 L CA -0.954 53.892 54.840 0.010 0.000 0.818 46 L CB 1.854 43.921 42.059 0.013 0.000 1.316 46 L HN 0.484 nan 8.230 nan 0.000 0.432 47 N N 2.374 121.087 118.700 0.023 0.000 2.415 47 N HA 0.383 5.123 4.740 -0.000 0.000 0.246 47 N C -0.512 175.008 175.510 0.017 0.000 1.078 47 N CA -0.101 52.961 53.050 0.021 0.000 0.942 47 N CB 0.625 39.129 38.487 0.027 0.000 1.140 47 N HN 0.359 nan 8.380 nan 0.000 0.501 48 L N 0.102 121.328 121.223 0.005 0.000 2.479 48 L HA 0.326 4.666 4.340 -0.000 0.000 0.249 48 L C 1.060 177.911 176.870 -0.031 0.000 1.178 48 L CA -0.541 54.304 54.840 0.008 0.000 0.811 48 L CB 0.591 42.659 42.059 0.016 0.000 1.187 48 L HN 0.349 nan 8.230 nan 0.000 0.480 49 S N 1.413 117.103 115.700 -0.017 0.000 2.410 49 S HA 0.317 4.787 4.470 -0.000 0.000 0.304 49 S C -1.528 172.946 174.600 -0.209 0.000 1.095 49 S CA -1.513 56.639 58.200 -0.079 0.000 1.089 49 S CB 0.988 64.199 63.200 0.017 0.000 0.968 49 S HN 0.381 nan 8.310 nan 0.000 0.480 50 P HA -0.043 nan 4.420 nan 0.000 0.221 50 P C 1.205 178.251 177.300 -0.422 0.000 1.155 50 P CA 0.553 63.324 63.100 -0.549 0.000 0.812 50 P CB 0.255 31.264 31.700 -1.152 0.000 0.801 51 Q N 1.143 120.745 119.800 -0.330 0.000 2.181 51 Q HA -0.165 4.175 4.340 -0.000 0.000 0.205 51 Q C 2.169 177.727 176.000 -0.737 0.000 0.980 51 Q CA 1.855 57.392 55.803 -0.442 0.000 0.862 51 Q CB -1.279 27.191 28.738 -0.445 0.000 0.905 51 Q HN 0.281 nan 8.270 nan 0.000 0.429 52 N N -1.239 116.958 118.700 -0.838 0.000 2.043 52 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 52 N C 1.574 176.935 175.510 -0.248 0.000 1.037 52 N CA 1.279 53.998 53.050 -0.552 0.000 0.851 52 N CB -0.082 38.400 38.487 -0.008 0.000 1.027 52 N HN 0.269 nan 8.380 nan 0.000 0.422 53 L N 0.267 121.356 121.223 -0.224 0.000 2.046 53 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 53 L C 2.375 179.221 176.870 -0.041 0.000 1.077 53 L CA 0.742 55.487 54.840 -0.157 0.000 0.747 53 L CB -0.540 41.450 42.059 -0.115 0.000 0.896 53 L HN 0.122 nan 8.230 nan 0.000 0.432 54 V N 0.064 119.882 119.914 -0.160 0.000 2.287 54 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 54 V C 1.892 178.004 176.094 0.030 0.000 1.053 54 V CA 2.105 64.402 62.300 -0.005 0.000 1.027 54 V CB -0.533 31.207 31.823 -0.138 0.000 0.646 54 V HN 0.454 nan 8.190 nan 0.000 0.447 55 D N -1.330 119.028 120.400 -0.070 0.000 2.347 55 D HA -0.033 4.607 4.640 -0.000 0.000 0.215 55 D C 1.667 177.962 176.300 -0.009 0.000 0.976 55 D CA 1.069 55.066 54.000 -0.004 0.000 0.884 55 D CB -0.045 40.802 40.800 0.077 0.000 0.915 55 D HN 0.542 nan 8.370 nan 0.000 0.526 56 c N -0.576 117.946 118.600 -0.129 0.000 3.294 56 c HA 0.204 4.774 4.570 -0.000 0.000 0.441 56 c C 0.986 174.815 174.090 -0.434 0.000 1.364 56 c CA -0.439 55.739 56.329 -0.252 0.000 2.059 56 c CB 0.190 42.526 42.510 -0.289 0.000 2.925 56 c HN -0.042 nan 8.230 nan 0.000 0.633 57 V N 3.427 123.069 119.914 -0.454 0.000 2.324 57 V HA 0.033 4.153 4.120 -0.000 0.000 0.244 57 V C 1.266 177.244 176.094 -0.193 0.000 1.144 57 V CA 0.851 62.947 62.300 -0.340 0.000 1.158 57 V CB -0.406 31.275 31.823 -0.237 0.000 1.254 57 V HN 0.564 nan 8.190 nan 0.000 0.492 58 S N 3.439 119.066 115.700 -0.122 0.000 2.419 58 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 58 S C 1.716 176.251 174.600 -0.108 0.000 1.019 58 S CA 1.321 59.472 58.200 -0.082 0.000 0.982 58 S CB -0.081 63.100 63.200 -0.031 0.000 0.789 58 S HN 0.855 nan 8.310 nan 0.000 0.490 59 E N 1.331 121.453 120.200 -0.130 0.000 2.418 59 E HA 0.097 4.447 4.350 -0.000 0.000 0.197 59 E C 0.098 176.552 176.600 -0.244 0.000 1.026 59 E CA 0.316 56.624 56.400 -0.152 0.000 0.862 59 E CB -0.059 29.562 29.700 -0.132 0.000 0.799 59 E HN 0.359 nan 8.360 nan 0.000 0.518 60 N N 0.232 118.728 118.700 -0.340 0.000 2.443 60 N HA 0.081 4.821 4.740 -0.000 0.000 0.293 60 N C -0.466 174.865 175.510 -0.299 0.000 1.159 60 N CA -0.519 52.221 53.050 -0.515 0.000 0.904 60 N CB 1.230 39.059 38.487 -1.097 0.000 1.214 60 N HN -0.162 nan 8.380 nan 0.000 0.513 61 D N 0.311 120.565 120.400 -0.244 0.000 2.538 61 D HA 0.236 4.876 4.640 -0.000 0.000 0.234 61 D C 1.106 177.430 176.300 0.041 0.000 1.191 61 D CA 0.087 54.037 54.000 -0.082 0.000 0.828 61 D CB -0.484 40.276 40.800 -0.066 0.000 0.981 61 D HN 0.707 nan 8.370 nan 0.000 0.490 62 G N 0.039 108.922 108.800 0.139 0.000 2.651 62 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.315 62 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.315 62 G C 1.515 176.635 174.900 0.366 0.000 1.258 62 G CA 0.364 45.654 45.100 0.317 0.000 1.002 62 G HN 0.422 nan 8.290 nan 0.000 0.551 63 c N 1.980 120.692 118.600 0.187 0.000 2.466 63 c HA 0.308 4.878 4.570 -0.000 0.000 0.283 63 c C 2.823 177.003 174.090 0.150 0.000 1.472 63 c CA 1.186 57.607 56.329 0.153 0.000 1.765 63 c CB -1.477 41.074 42.510 0.068 0.000 1.724 63 c HN 1.053 nan 8.230 nan 0.000 0.560 64 G N -0.546 108.335 108.800 0.134 0.000 2.813 64 G HA2 0.455 4.415 3.960 -0.000 0.000 0.209 64 G HA3 0.455 4.415 3.960 -0.000 0.000 0.209 64 G C 0.694 175.655 174.900 0.102 0.000 1.150 64 G CA 0.941 46.090 45.100 0.083 0.000 0.785 64 G HN 0.881 nan 8.290 nan 0.000 0.535 65 G N -2.354 106.579 108.800 0.221 0.000 2.423 65 G HA2 0.521 4.481 3.960 -0.000 0.000 0.684 65 G HA3 0.521 4.481 3.960 -0.000 0.000 0.684 65 G C -0.162 174.584 174.900 -0.256 0.000 1.309 65 G CA -0.247 44.974 45.100 0.201 0.000 0.950 65 G HN 1.679 nan 8.290 nan 0.000 0.587 66 G N -2.586 105.861 108.800 -0.588 0.000 2.315 66 G HA2 0.823 4.783 3.960 -0.000 0.000 0.294 66 G HA3 0.823 4.783 3.960 -0.000 0.000 0.294 66 G C -0.534 173.962 174.900 -0.673 0.000 1.300 66 G CA 0.796 45.254 45.100 -1.069 0.000 0.843 66 G HN 2.463 nan 8.290 nan 0.000 0.527 67 Y N -0.991 118.965 120.300 -0.573 0.000 2.567 67 Y HA 0.702 5.252 4.550 -0.000 0.000 0.333 67 Y C 1.460 177.212 175.900 -0.246 0.000 1.106 67 Y CA -0.115 57.815 58.100 -0.284 0.000 1.157 67 Y CB 1.475 39.782 38.460 -0.255 0.000 1.277 67 Y HN 0.596 nan 8.280 nan 0.000 0.490 68 M N 0.345 119.810 119.600 -0.224 0.000 2.193 68 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 68 M C 2.082 177.955 176.300 -0.712 0.000 1.071 68 M CA 2.216 57.262 55.300 -0.423 0.000 1.140 68 M CB -0.635 31.705 32.600 -0.434 0.000 1.369 68 M HN 0.900 nan 8.290 nan 0.000 0.423 69 T N 1.209 115.446 114.554 -0.530 0.000 2.592 69 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 69 T C 1.684 176.179 174.700 -0.342 0.000 1.060 69 T CA 1.967 63.733 62.100 -0.557 0.000 1.167 69 T CB -0.510 68.008 68.868 -0.582 0.000 0.863 69 T HN 0.337 nan 8.240 nan 0.000 0.431 70 N N 1.384 119.922 118.700 -0.270 0.000 2.137 70 N HA -0.073 4.667 4.740 -0.000 0.000 0.190 70 N C 2.012 177.473 175.510 -0.080 0.000 1.017 70 N CA 1.366 54.320 53.050 -0.159 0.000 0.859 70 N CB -0.697 37.647 38.487 -0.238 0.000 1.002 70 N HN 0.484 nan 8.380 nan 0.000 0.428 71 A N 0.616 123.343 122.820 -0.155 0.000 1.877 71 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 71 A C 1.920 179.560 177.584 0.093 0.000 1.186 71 A CA 0.997 53.030 52.037 -0.006 0.000 0.620 71 A CB -0.755 18.225 19.000 -0.033 0.000 0.822 71 A HN 0.121 nan 8.150 nan 0.000 0.443 72 F N 0.129 120.120 119.950 0.067 0.000 2.051 72 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 72 F C 2.706 178.568 175.800 0.102 0.000 1.122 72 F CA 1.397 59.441 58.000 0.074 0.000 1.201 72 F CB -1.329 37.695 39.000 0.040 0.000 0.978 72 F HN 0.300 nan 8.300 nan 0.000 0.472 73 Q N -1.124 118.856 119.800 0.301 0.000 2.112 73 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 73 Q C 2.151 178.235 176.000 0.140 0.000 0.987 73 Q CA 2.225 58.158 55.803 0.217 0.000 0.858 73 Q CB -0.728 28.121 28.738 0.185 0.000 0.905 73 Q HN 0.567 nan 8.270 nan 0.000 0.420 74 Y N 0.870 121.197 120.300 0.045 0.000 2.070 74 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 74 Y C 2.080 177.977 175.900 -0.005 0.000 1.148 74 Y CA 1.678 59.783 58.100 0.008 0.000 1.125 74 Y CB -0.635 37.825 38.460 -0.001 0.000 0.975 74 Y HN -0.140 nan 8.280 nan 0.000 0.492 75 V N 1.410 121.233 119.914 -0.152 0.000 2.317 75 V HA -0.408 3.712 4.120 -0.000 0.000 0.251 75 V C 2.500 178.448 176.094 -0.242 0.000 1.065 75 V CA 2.414 64.557 62.300 -0.261 0.000 1.049 75 V CB -1.070 30.786 31.823 0.055 0.000 0.651 75 V HN 0.623 nan 8.190 nan 0.000 0.450 76 Q N 0.273 120.013 119.800 -0.100 0.000 1.967 76 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 76 Q C 2.339 178.262 176.000 -0.129 0.000 0.985 76 Q CA 1.855 57.614 55.803 -0.074 0.000 0.839 76 Q CB -0.139 28.600 28.738 0.001 0.000 0.906 76 Q HN 0.593 nan 8.270 nan 0.000 0.423 77 K N 0.199 120.520 120.400 -0.131 0.000 2.209 77 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 77 K C 1.667 178.138 176.600 -0.216 0.000 1.048 77 K CA 1.336 57.546 56.287 -0.129 0.000 0.940 77 K CB -0.177 32.280 32.500 -0.072 0.000 0.729 77 K HN 0.254 nan 8.250 nan 0.000 0.451 78 N N 0.397 118.845 118.700 -0.420 0.000 2.446 78 N HA -0.101 4.639 4.740 -0.000 0.000 0.179 78 N C 0.234 175.518 175.510 -0.377 0.000 1.054 78 N CA 0.925 53.650 53.050 -0.543 0.000 0.905 78 N CB 0.116 37.907 38.487 -1.161 0.000 0.973 78 N HN 0.142 nan 8.380 nan 0.000 0.448 79 R N -1.007 119.333 120.500 -0.268 0.000 3.332 79 R HA 0.035 4.375 4.340 -0.000 0.000 0.263 79 R C 0.555 176.779 176.300 -0.127 0.000 1.053 79 R CA 1.361 57.375 56.100 -0.144 0.000 0.705 79 R CB -2.807 27.446 30.300 -0.078 0.000 1.166 79 R HN 0.900 nan 8.270 nan 0.000 0.427 80 G N -1.801 106.881 108.800 -0.196 0.000 2.345 80 G HA2 0.537 4.497 3.960 -0.000 0.000 0.310 80 G HA3 0.537 4.497 3.960 -0.000 0.000 0.310 80 G C -0.911 173.901 174.900 -0.147 0.000 1.476 80 G CA -0.166 44.878 45.100 -0.094 0.000 0.978 80 G HN 1.677 nan 8.290 nan 0.000 0.656 81 I N 0.306 120.932 120.570 0.093 0.000 2.692 81 I HA 0.462 4.631 4.170 -0.000 0.000 0.293 81 I C -0.982 175.318 176.117 0.305 0.000 1.200 81 I CA -0.894 60.525 61.300 0.199 0.000 1.036 81 I CB 1.972 40.060 38.000 0.148 0.000 1.258 81 I HN 0.553 nan 8.210 nan 0.000 0.421 82 D N 3.708 124.353 120.400 0.409 0.000 2.384 82 D HA 0.294 4.934 4.640 -0.000 0.000 0.244 82 D C -0.177 176.232 176.300 0.182 0.000 1.251 82 D CA 0.263 54.442 54.000 0.298 0.000 0.961 82 D CB 1.033 42.049 40.800 0.359 0.000 1.116 82 D HN 0.557 nan 8.370 nan 0.000 0.484 83 S N -0.574 115.207 115.700 0.136 0.000 2.651 83 S HA 0.252 4.722 4.470 -0.000 0.000 0.291 83 S C 1.000 175.658 174.600 0.096 0.000 1.141 83 S CA -0.662 57.592 58.200 0.090 0.000 1.027 83 S CB 1.912 65.152 63.200 0.066 0.000 1.043 83 S HN 0.393 nan 8.310 nan 0.000 0.530 84 E N 1.342 121.579 120.200 0.062 0.000 2.097 84 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 84 E C 0.919 177.572 176.600 0.088 0.000 1.000 84 E CA 2.395 58.833 56.400 0.062 0.000 0.804 84 E CB -0.727 28.998 29.700 0.040 0.000 0.740 84 E HN 0.831 nan 8.360 nan 0.000 0.454 85 D N -0.412 120.031 120.400 0.071 0.000 2.178 85 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 85 D C 1.613 177.954 176.300 0.068 0.000 0.980 85 D CA 1.541 55.578 54.000 0.063 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 -0.714 122.153 122.820 0.080 0.000 2.169 86 A HA 0.010 4.330 4.320 -0.000 0.000 0.212 86 A C 0.176 177.829 177.584 0.116 0.000 1.153 86 A CA 0.459 52.533 52.037 0.062 0.000 0.756 86 A CB 0.094 19.120 19.000 0.043 0.000 0.813 86 A HN 0.305 nan 8.150 nan 0.000 0.471 87 Y N -0.741 119.570 120.300 0.019 0.000 2.632 87 Y HA 0.311 4.861 4.550 0.000 0.000 0.291 87 Y C -3.197 172.723 175.900 0.033 0.000 1.098 87 Y CA -3.265 54.849 58.100 0.024 0.000 1.271 87 Y CB 0.384 38.870 38.460 0.043 0.000 1.120 87 Y HN 0.016 nan 8.280 nan 0.000 0.574 88 P HA -0.054 nan 4.420 nan 0.000 0.264 88 P C -0.676 176.707 177.300 0.138 0.000 1.183 88 P CA 0.570 63.763 63.100 0.156 0.000 0.763 88 P CB 0.220 31.995 31.700 0.125 0.000 0.807 89 Y N 4.012 124.307 120.300 -0.008 0.000 2.605 89 Y HA 0.098 4.648 4.550 -0.000 0.000 0.336 89 Y C 1.184 177.095 175.900 0.018 0.000 1.111 89 Y CA 0.380 58.460 58.100 -0.033 0.000 1.422 89 Y CB 0.429 38.886 38.460 -0.006 0.000 1.193 89 Y HN 0.151 nan 8.280 nan 0.000 0.526 90 V N 6.054 125.767 119.914 -0.335 0.000 3.590 90 V HA 0.177 4.297 4.120 -0.000 0.000 0.265 90 V C 1.478 177.316 176.094 -0.426 0.000 1.239 90 V CA 1.344 63.495 62.300 -0.249 0.000 1.117 90 V CB -0.399 31.342 31.823 -0.138 0.000 0.818 90 V HN 1.219 nan 8.190 nan 0.000 0.451 91 G N 0.452 108.636 108.800 -1.026 0.000 2.267 91 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 91 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 91 G C 0.345 175.039 174.900 -0.344 0.000 0.998 91 G CA 0.974 45.621 45.100 -0.756 0.000 0.620 91 G HN 1.316 nan 8.290 nan 0.000 0.529 92 Q N 0.153 119.792 119.800 -0.269 0.000 2.297 92 Q HA 0.756 5.096 4.340 -0.000 0.000 0.268 92 Q C -0.207 175.722 176.000 -0.118 0.000 1.045 92 Q CA -0.276 55.446 55.803 -0.136 0.000 0.861 92 Q CB 1.458 30.145 28.738 -0.085 0.000 1.344 92 Q HN 0.612 nan 8.270 nan 0.000 0.452 93 E N 0.649 120.814 120.200 -0.058 0.000 2.338 93 E HA 0.377 4.727 4.350 -0.000 0.000 0.272 93 E C -0.398 176.193 176.600 -0.015 0.000 1.029 93 E CA -0.030 56.353 56.400 -0.029 0.000 0.872 93 E CB 0.751 30.451 29.700 0.000 0.000 1.015 93 E HN 0.661 nan 8.360 nan 0.000 0.417 94 E N 0.483 120.686 120.200 0.004 0.000 2.456 94 E HA 0.248 4.598 4.350 -0.000 0.000 0.276 94 E C -1.200 175.430 176.600 0.050 0.000 0.981 94 E CA -0.900 55.517 56.400 0.028 0.000 0.814 94 E CB 1.464 31.193 29.700 0.047 0.000 1.382 94 E HN 0.482 nan 8.360 nan 0.000 0.459 95 S N -0.195 115.536 115.700 0.052 0.000 2.549 95 S HA 0.105 4.575 4.470 -0.000 0.000 0.279 95 S C 0.476 175.136 174.600 0.100 0.000 1.321 95 S CA -0.931 57.303 58.200 0.057 0.000 1.054 95 S CB 0.611 63.835 63.200 0.039 0.000 0.899 95 S HN 0.661 nan 8.310 nan 0.000 0.497 96 c N 4.778 123.445 118.600 0.112 0.000 2.538 96 c HA 0.189 4.759 4.570 -0.000 0.000 0.408 96 c C 0.784 174.965 174.090 0.153 0.000 1.421 96 c CA -0.027 56.411 56.329 0.182 0.000 1.642 96 c CB -1.637 40.969 42.510 0.160 0.000 2.553 96 c HN 0.932 nan 8.230 nan 0.000 0.604 97 M N 6.315 126.012 119.600 0.161 0.000 2.875 97 M HA 0.128 4.608 4.480 -0.000 0.000 0.403 97 M C -0.467 175.679 176.300 -0.256 0.000 1.304 97 M CA -0.356 54.865 55.300 -0.131 0.000 0.854 97 M CB 0.054 32.455 32.600 -0.332 0.000 1.415 97 M HN 0.812 nan 8.290 nan 0.000 0.505 98 Y N 2.847 123.161 120.300 0.023 0.000 2.729 98 Y HA 0.038 4.588 4.550 -0.000 0.000 0.331 98 Y C -0.066 175.828 175.900 -0.011 0.000 1.208 98 Y CA 0.674 58.833 58.100 0.098 0.000 1.521 98 Y CB 0.243 38.856 38.460 0.255 0.000 1.233 98 Y HN 0.336 nan 8.280 nan 0.000 0.539 99 N N 7.939 126.128 118.700 -0.852 0.000 2.417 99 N HA 0.257 4.997 4.740 -0.000 0.000 0.274 99 N C -2.424 172.535 175.510 -0.918 0.000 0.987 99 N CA -2.003 50.629 53.050 -0.697 0.000 0.912 99 N CB 2.275 40.529 38.487 -0.388 0.000 1.177 99 N HN 0.365 nan 8.380 nan 0.000 0.490 100 P HA -0.087 nan 4.420 nan 0.000 0.215 100 P C 1.167 178.372 177.300 -0.159 0.000 1.153 100 P CA 1.529 64.448 63.100 -0.300 0.000 0.853 100 P CB 0.240 31.891 31.700 -0.082 0.000 0.788 101 T N -0.848 113.616 114.554 -0.150 0.000 2.653 101 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 101 T C 1.772 176.433 174.700 -0.066 0.000 1.035 101 T CA 1.939 63.987 62.100 -0.086 0.000 1.154 101 T CB -1.330 67.487 68.868 -0.085 0.000 0.862 101 T HN 0.228 nan 8.240 nan 0.000 0.441 102 G N 1.256 109.997 108.800 -0.098 0.000 3.210 102 G HA2 0.127 4.087 3.960 -0.000 0.000 0.220 102 G HA3 0.127 4.087 3.960 -0.000 0.000 0.220 102 G C 0.255 175.169 174.900 0.024 0.000 1.200 102 G CA -0.396 44.682 45.100 -0.037 0.000 0.834 102 G HN 0.431 nan 8.290 nan 0.000 0.524 103 K N 0.012 120.437 120.400 0.042 0.000 2.414 103 K HA 0.383 4.703 4.320 -0.000 0.000 0.272 103 K C 0.848 177.506 176.600 0.098 0.000 0.993 103 K CA 0.479 56.853 56.287 0.146 0.000 0.964 103 K CB 0.710 33.315 32.500 0.174 0.000 0.925 103 K HN 0.007 nan 8.250 nan 0.000 0.487 104 A N 2.519 125.403 122.820 0.107 0.000 2.606 104 A HA 0.480 4.800 4.320 -0.000 0.000 0.230 104 A C -0.476 177.142 177.584 0.057 0.000 1.279 104 A CA 0.421 52.499 52.037 0.069 0.000 1.010 104 A CB 0.611 19.649 19.000 0.064 0.000 1.271 104 A HN 0.759 nan 8.150 nan 0.000 0.584 105 A N -0.239 122.622 122.820 0.068 0.000 2.597 105 A HA 0.681 5.001 4.320 -0.000 0.000 0.292 105 A C -1.278 176.333 177.584 0.044 0.000 1.057 105 A CA -0.620 51.446 52.037 0.048 0.000 0.674 105 A CB 0.949 19.977 19.000 0.046 0.000 1.278 105 A HN 0.103 nan 8.150 nan 0.000 0.416 106 K N -0.739 119.677 120.400 0.026 0.000 2.409 106 K HA 0.766 5.086 4.320 -0.000 0.000 0.252 106 K C -1.391 175.214 176.600 0.008 0.000 1.036 106 K CA -0.606 55.686 56.287 0.008 0.000 0.871 106 K CB 2.176 34.675 32.500 -0.001 0.000 1.374 106 K HN 0.909 nan 8.250 nan 0.000 0.459 107 C N 0.511 119.810 119.300 -0.002 0.000 2.783 107 C HA 0.498 4.958 4.460 -0.000 0.000 0.312 107 C C -0.647 174.336 174.990 -0.011 0.000 1.182 107 C CA -0.533 58.485 59.018 0.000 0.000 1.432 107 C CB 0.839 28.602 27.740 0.037 0.000 1.933 107 C HN 0.927 nan 8.230 nan 0.000 0.473 108 R N 3.224 123.712 120.500 -0.021 0.000 2.865 108 R HA 0.531 4.871 4.340 -0.000 0.000 0.370 108 R C 0.540 176.812 176.300 -0.046 0.000 1.168 108 R CA 0.568 56.651 56.100 -0.029 0.000 1.058 108 R CB 0.756 31.041 30.300 -0.026 0.000 1.419 108 R HN 1.269 nan 8.270 nan 0.000 0.580 109 G N 0.653 109.431 108.800 -0.036 0.000 2.343 109 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.562 109 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.562 109 G C -1.721 173.143 174.900 -0.061 0.000 1.269 109 G CA -0.762 44.291 45.100 -0.079 0.000 1.011 109 G HN 0.207 nan 8.290 nan 0.000 0.498 110 Y N -1.554 118.642 120.300 -0.172 0.000 2.638 110 Y HA 0.930 5.480 4.550 -0.000 0.000 0.335 110 Y C -0.688 174.996 175.900 -0.359 0.000 1.155 110 Y CA -1.733 56.179 58.100 -0.312 0.000 1.046 110 Y CB 1.301 39.677 38.460 -0.141 0.000 1.303 110 Y HN 0.714 nan 8.280 nan 0.000 0.460 111 R N 1.562 121.832 120.500 -0.383 0.000 2.686 111 R HA 0.413 4.753 4.340 -0.000 0.000 0.283 111 R C -1.478 174.605 176.300 -0.363 0.000 0.978 111 R CA -0.919 54.887 56.100 -0.489 0.000 0.897 111 R CB 2.324 32.135 30.300 -0.815 0.000 1.192 111 R HN 0.984 nan 8.270 nan 0.000 0.457 112 E N 2.488 122.639 120.200 -0.083 0.000 2.179 112 E HA 0.412 4.762 4.350 -0.000 0.000 0.275 112 E C -0.080 176.538 176.600 0.030 0.000 0.945 112 E CA -0.641 55.762 56.400 0.006 0.000 0.792 112 E CB 2.129 31.879 29.700 0.083 0.000 1.125 112 E HN 0.348 nan 8.360 nan 0.000 0.397 113 I N 3.887 124.500 120.570 0.072 0.000 2.474 113 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 113 I C -2.050 174.103 176.117 0.059 0.000 1.048 113 I CA -2.093 59.267 61.300 0.100 0.000 1.383 113 I CB 0.453 38.523 38.000 0.116 0.000 1.412 113 I HN 0.209 nan 8.210 nan 0.000 0.531 114 P HA -0.123 nan 4.420 nan 0.000 0.261 114 P C -0.349 176.971 177.300 0.033 0.000 1.165 114 P CA 0.236 63.360 63.100 0.041 0.000 0.759 114 P CB 0.292 32.019 31.700 0.044 0.000 0.772 115 E N 2.904 123.119 120.200 0.025 0.000 2.480 115 E HA 0.115 4.465 4.350 -0.000 0.000 0.258 115 E C 1.132 177.746 176.600 0.023 0.000 0.984 115 E CA 0.689 57.100 56.400 0.019 0.000 0.930 115 E CB -0.437 29.271 29.700 0.014 0.000 0.936 115 E HN 0.765 nan 8.360 nan 0.000 0.466 116 G N 4.293 113.106 108.800 0.021 0.000 2.203 116 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 116 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 116 G C 0.052 174.981 174.900 0.048 0.000 1.012 116 G CA 0.470 45.589 45.100 0.033 0.000 0.749 116 G HN 0.600 nan 8.290 nan 0.000 0.512 117 N N 0.401 119.130 118.700 0.048 0.000 2.609 117 N HA 0.307 5.046 4.740 -0.000 0.000 0.234 117 N C 1.167 176.731 175.510 0.090 0.000 1.001 117 N CA -0.220 52.868 53.050 0.063 0.000 0.926 117 N CB 0.659 39.178 38.487 0.053 0.000 1.130 117 N HN 0.488 nan 8.380 nan 0.000 0.510 118 E N 2.113 122.394 120.200 0.135 0.000 2.106 118 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 118 E C 1.964 178.703 176.600 0.232 0.000 0.984 118 E CA 1.540 58.097 56.400 0.263 0.000 0.806 118 E CB 0.268 30.177 29.700 0.349 0.000 0.750 118 E HN 0.687 nan 8.360 nan 0.000 0.458 119 K N 0.920 121.388 120.400 0.114 0.000 2.032 119 K HA -0.055 4.265 4.320 -0.000 0.000 0.209 119 K C 2.138 178.780 176.600 0.069 0.000 1.048 119 K CA 1.494 57.815 56.287 0.055 0.000 0.927 119 K CB -1.175 31.342 32.500 0.028 0.000 0.712 119 K HN 0.217 nan 8.250 nan 0.000 0.441 120 A N 0.551 123.417 122.820 0.076 0.000 1.902 120 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 120 A C 2.393 180.034 177.584 0.095 0.000 1.181 120 A CA 1.748 53.830 52.037 0.076 0.000 0.623 120 A CB -0.428 18.615 19.000 0.071 0.000 0.818 120 A HN 0.587 nan 8.150 nan 0.000 0.443 121 L N 0.080 121.369 121.223 0.111 0.000 2.083 121 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 121 L C 2.234 179.229 176.870 0.209 0.000 1.083 121 L CA 2.575 57.468 54.840 0.089 0.000 0.752 121 L CB -0.571 41.445 42.059 -0.071 0.000 0.899 121 L HN 0.482 nan 8.230 nan 0.000 0.433 122 K N -0.507 120.072 120.400 0.298 0.000 2.002 122 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 122 K C 2.309 178.948 176.600 0.064 0.000 1.048 122 K CA 1.924 58.265 56.287 0.091 0.000 0.930 122 K CB -0.082 32.252 32.500 -0.277 0.000 0.714 122 K HN 0.342 nan 8.250 nan 0.000 0.438 123 R N 0.671 121.203 120.500 0.054 0.000 2.083 123 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 123 R C 2.435 178.776 176.300 0.069 0.000 1.137 123 R CA 1.919 58.056 56.100 0.063 0.000 0.951 123 R CB -1.701 28.626 30.300 0.045 0.000 0.851 123 R HN 0.532 nan 8.270 nan 0.000 0.434 124 A N 0.464 123.318 122.820 0.057 0.000 1.873 124 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 124 A C 2.605 180.166 177.584 -0.039 0.000 1.193 124 A CA 2.080 54.101 52.037 -0.026 0.000 0.629 124 A CB -0.746 18.270 19.000 0.026 0.000 0.826 124 A HN 0.417 nan 8.150 nan 0.000 0.447 125 V N -0.305 119.678 119.914 0.115 0.000 2.407 125 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 125 V C 2.998 179.287 176.094 0.325 0.000 1.055 125 V CA 1.953 64.390 62.300 0.229 0.000 1.049 125 V CB -1.268 30.832 31.823 0.462 0.000 0.662 125 V HN 0.646 nan 8.190 nan 0.000 0.455 126 A N 0.118 123.131 122.820 0.321 0.000 1.898 126 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 126 A C 2.473 180.149 177.584 0.153 0.000 1.181 126 A CA 2.252 54.449 52.037 0.266 0.000 0.620 126 A CB -0.502 18.654 19.000 0.260 0.000 0.819 126 A HN 0.513 nan 8.150 nan 0.000 0.442 127 R N -1.097 119.446 120.500 0.071 0.000 2.105 127 R HA 0.333 4.673 4.340 -0.000 0.000 0.214 127 R C 2.104 178.367 176.300 -0.062 0.000 1.091 127 R CA 1.305 57.411 56.100 0.010 0.000 1.007 127 R CB -1.220 29.077 30.300 -0.005 0.000 0.912 127 R HN 0.358 nan 8.270 nan 0.000 0.450 128 V N -0.789 119.011 119.914 -0.190 0.000 2.599 128 V HA 0.429 4.549 4.120 -0.000 0.000 0.245 128 V C 1.559 177.466 176.094 -0.312 0.000 1.046 128 V CA 1.211 63.300 62.300 -0.351 0.000 1.065 128 V CB -0.035 31.253 31.823 -0.892 0.000 0.703 128 V HN 1.090 nan 8.190 nan 0.000 0.464 129 G N -0.355 108.245 108.800 -0.333 0.000 2.306 129 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.262 129 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.262 129 G C -3.141 171.463 174.900 -0.495 0.000 1.263 129 G CA -0.733 43.941 45.100 -0.710 0.000 1.088 129 G HN 0.154 nan 8.290 nan 0.000 0.489 130 P HA 0.420 nan 4.420 nan 0.000 0.265 130 P C -0.255 177.022 177.300 -0.039 0.000 1.193 130 P CA -0.038 62.978 63.100 -0.139 0.000 0.765 130 P CB 1.097 32.756 31.700 -0.068 0.000 0.823 131 V N 3.120 123.052 119.914 0.030 0.000 2.680 131 V HA 0.278 4.398 4.120 -0.000 0.000 0.309 131 V C 0.098 176.241 176.094 0.082 0.000 1.052 131 V CA -0.529 61.825 62.300 0.090 0.000 0.908 131 V CB 2.169 34.039 31.823 0.077 0.000 1.001 131 V HN 0.402 nan 8.190 nan 0.000 0.431 132 S N 3.117 118.902 115.700 0.141 0.000 2.528 132 S HA 0.607 5.077 4.470 -0.000 0.000 0.277 132 S C -0.193 174.417 174.600 0.017 0.000 1.297 132 S CA -0.471 57.781 58.200 0.088 0.000 1.052 132 S CB 1.126 64.423 63.200 0.163 0.000 0.917 132 S HN 0.860 nan 8.310 nan 0.000 0.492 133 V N -0.322 119.560 119.914 -0.054 0.000 3.078 133 V HA 1.018 5.138 4.120 -0.000 0.000 0.311 133 V C -0.484 175.542 176.094 -0.113 0.000 1.138 133 V CA -1.337 60.905 62.300 -0.097 0.000 1.007 133 V CB 1.525 33.251 31.823 -0.161 0.000 1.045 133 V HN 0.902 nan 8.190 nan 0.000 0.432 134 A N 3.661 126.419 122.820 -0.103 0.000 2.350 134 A HA 1.003 5.323 4.320 -0.000 0.000 0.324 134 A C -0.473 177.053 177.584 -0.097 0.000 1.118 134 A CA -0.650 51.328 52.037 -0.099 0.000 0.783 134 A CB 1.145 20.105 19.000 -0.068 0.000 1.236 134 A HN 1.767 nan 8.150 nan 0.000 0.457 135 I N -1.818 118.688 120.570 -0.106 0.000 3.264 135 I HA 0.640 4.810 4.170 -0.000 0.000 0.315 135 I C -1.178 174.865 176.117 -0.124 0.000 1.154 135 I CA -1.011 60.224 61.300 -0.109 0.000 0.962 135 I CB 2.194 40.110 38.000 -0.140 0.000 1.265 135 I HN 0.442 nan 8.210 nan 0.000 0.463 136 D N 2.224 122.543 120.400 -0.135 0.000 2.456 136 D HA 0.541 5.181 4.640 -0.000 0.000 0.219 136 D C 0.255 176.371 176.300 -0.306 0.000 1.126 136 D CA -0.330 53.583 54.000 -0.146 0.000 0.890 136 D CB 1.434 42.193 40.800 -0.068 0.000 1.025 136 D HN 0.723 nan 8.370 nan 0.000 0.511 137 A N 2.818 125.390 122.820 -0.414 0.000 2.462 137 A HA 0.126 4.446 4.320 -0.000 0.000 0.261 137 A C 1.538 178.936 177.584 -0.310 0.000 1.323 137 A CA 0.047 51.633 52.037 -0.751 0.000 0.913 137 A CB -0.329 18.111 19.000 -0.933 0.000 1.028 137 A HN 0.472 nan 8.150 nan 0.000 0.511 138 S N -0.559 115.047 115.700 -0.157 0.000 2.607 138 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 138 S C 0.460 175.073 174.600 0.022 0.000 0.969 138 S CA -0.080 58.088 58.200 -0.053 0.000 0.927 138 S CB -0.560 62.616 63.200 -0.040 0.000 0.772 138 S HN 0.426 nan 8.310 nan 0.000 0.533 139 L N 1.204 122.474 121.223 0.078 0.000 2.343 139 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 139 L C 1.451 178.468 176.870 0.245 0.000 1.056 139 L CA -0.662 54.281 54.840 0.173 0.000 0.804 139 L CB 1.033 43.236 42.059 0.241 0.000 1.203 139 L HN 0.063 nan 8.230 nan 0.000 0.440 140 T N -1.263 113.429 114.554 0.231 0.000 2.867 140 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 140 T C 1.880 176.812 174.700 0.385 0.000 1.057 140 T CA 1.560 63.823 62.100 0.272 0.000 1.136 140 T CB -0.081 68.963 68.868 0.295 0.000 0.874 140 T HN 0.814 nan 8.240 nan 0.000 0.466 141 S N 1.621 117.566 115.700 0.408 0.000 2.383 141 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 141 S C 1.762 176.765 174.600 0.671 0.000 1.030 141 S CA 0.843 59.339 58.200 0.493 0.000 1.002 141 S CB -0.869 62.586 63.200 0.424 0.000 0.829 141 S HN 0.498 nan 8.310 nan 0.000 0.467 142 F N 2.323 122.554 119.950 0.468 0.000 2.163 142 F HA 0.034 4.561 4.527 -0.000 0.000 0.297 142 F C 2.797 178.863 175.800 0.445 0.000 1.094 142 F CA 1.478 59.621 58.000 0.239 0.000 1.290 142 F CB -0.534 38.449 39.000 -0.029 0.000 1.017 142 F HN 0.194 nan 8.300 nan 0.000 0.483 143 Q N -0.710 119.407 119.800 0.528 0.000 2.248 143 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 143 Q C 0.542 176.501 176.000 -0.069 0.000 0.984 143 Q CA 1.641 57.576 55.803 0.220 0.000 0.875 143 Q CB -0.194 28.370 28.738 -0.290 0.000 0.910 143 Q HN 0.477 nan 8.270 nan 0.000 0.433 144 F N -0.988 119.160 119.950 0.331 0.000 2.764 144 F HA 0.188 4.715 4.527 -0.000 0.000 0.310 144 F C -0.356 175.420 175.800 -0.040 0.000 1.124 144 F CA -1.061 57.008 58.000 0.116 0.000 1.252 144 F CB -0.086 38.970 39.000 0.094 0.000 1.010 144 F HN 0.012 nan 8.300 nan 0.000 0.518 145 Y N 0.517 120.746 120.300 -0.118 0.000 2.712 145 Y HA 0.109 4.659 4.550 -0.000 0.000 0.333 145 Y C 1.298 176.958 175.900 -0.401 0.000 1.225 145 Y CA 0.589 58.549 58.100 -0.233 0.000 1.499 145 Y CB 1.036 39.266 38.460 -0.383 0.000 1.288 145 Y HN 0.084 nan 8.280 nan 0.000 0.575 146 S N 3.734 118.883 115.700 -0.918 0.000 2.731 146 S HA 0.269 4.739 4.470 -0.000 0.000 0.244 146 S C -0.822 173.252 174.600 -0.876 0.000 1.084 146 S CA 0.311 58.091 58.200 -0.700 0.000 0.877 146 S CB 0.011 62.993 63.200 -0.363 0.000 0.798 146 S HN 0.757 nan 8.310 nan 0.000 0.496 147 K N -0.891 118.873 120.400 -1.060 0.000 2.610 147 K HA 0.573 4.893 4.320 -0.000 0.000 0.278 147 K C -0.320 176.066 176.600 -0.357 0.000 0.964 147 K CA -0.508 55.415 56.287 -0.606 0.000 0.859 147 K CB 0.754 33.090 32.500 -0.272 0.000 1.434 147 K HN 0.451 nan 8.250 nan 0.000 0.410 148 G N -0.035 108.745 108.800 -0.033 0.000 2.498 148 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.651 148 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.651 148 G C -1.494 173.551 174.900 0.242 0.000 1.284 148 G CA -0.578 44.566 45.100 0.074 0.000 0.950 148 G HN 0.581 nan 8.290 nan 0.000 0.511 149 V N 1.318 121.334 119.914 0.169 0.000 2.389 149 V HA 0.395 4.515 4.120 -0.000 0.000 0.264 149 V C 0.358 176.633 176.094 0.302 0.000 1.049 149 V CA -0.265 62.154 62.300 0.199 0.000 0.932 149 V CB 0.704 32.609 31.823 0.137 0.000 1.011 149 V HN 0.778 nan 8.190 nan 0.000 0.475 150 Y N 6.504 126.955 120.300 0.252 0.000 2.442 150 Y HA 0.393 4.943 4.550 -0.000 0.000 0.330 150 Y C -0.648 175.449 175.900 0.328 0.000 1.129 150 Y CA -0.047 58.217 58.100 0.273 0.000 1.365 150 Y CB 0.379 38.931 38.460 0.153 0.000 1.233 150 Y HN 0.628 nan 8.280 nan 0.000 0.529 151 Y N 5.999 126.059 120.300 -0.400 0.000 2.299 151 Y HA 0.291 4.841 4.550 -0.000 0.000 0.318 151 Y C -2.098 173.592 175.900 -0.350 0.000 1.205 151 Y CA -1.252 56.722 58.100 -0.210 0.000 1.106 151 Y CB 0.925 39.368 38.460 -0.028 0.000 1.246 151 Y HN 0.686 nan 8.280 nan 0.000 0.415 152 D N 4.218 124.115 120.400 -0.838 0.000 2.696 152 D HA 0.315 4.955 4.640 -0.000 0.000 0.251 152 D C 0.619 176.573 176.300 -0.576 0.000 1.188 152 D CA 0.608 54.262 54.000 -0.578 0.000 0.876 152 D CB 2.023 42.658 40.800 -0.275 0.000 1.334 152 D HN 0.879 nan 8.370 nan 0.000 0.540 153 E N 1.235 121.155 120.200 -0.466 0.000 2.338 153 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 153 E C 1.426 177.954 176.600 -0.119 0.000 1.007 153 E CA 1.208 57.447 56.400 -0.268 0.000 0.849 153 E CB -0.270 29.366 29.700 -0.106 0.000 0.774 153 E HN 0.385 nan 8.360 nan 0.000 0.506 154 S N -0.880 114.767 115.700 -0.089 0.000 2.562 154 S HA 0.082 4.552 4.470 -0.000 0.000 0.221 154 S C 0.918 175.516 174.600 -0.003 0.000 0.975 154 S CA -0.186 58.000 58.200 -0.023 0.000 0.918 154 S CB -0.615 62.587 63.200 0.004 0.000 0.772 154 S HN 0.665 nan 8.310 nan 0.000 0.531 155 c N 4.164 122.757 118.600 -0.012 0.000 2.663 155 c HA 0.220 4.790 4.570 -0.000 0.000 0.398 155 c C 0.660 174.761 174.090 0.018 0.000 1.356 155 c CA -0.866 55.481 56.329 0.030 0.000 1.629 155 c CB -1.566 40.989 42.510 0.075 0.000 2.402 155 c HN 0.361 nan 8.230 nan 0.000 0.598 156 N N 2.919 121.627 118.700 0.014 0.000 2.411 156 N HA 0.044 4.784 4.740 -0.000 0.000 0.259 156 N C 1.029 176.546 175.510 0.011 0.000 1.103 156 N CA 0.455 53.512 53.050 0.011 0.000 0.954 156 N CB 1.207 39.697 38.487 0.005 0.000 1.085 156 N HN 0.722 nan 8.380 nan 0.000 0.485 157 S N 2.581 118.294 115.700 0.021 0.000 2.419 157 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 157 S C 0.539 175.145 174.600 0.009 0.000 1.019 157 S CA 1.181 59.395 58.200 0.023 0.000 0.982 157 S CB 0.034 63.255 63.200 0.035 0.000 0.789 157 S HN 0.585 nan 8.310 nan 0.000 0.490 158 D N 0.577 120.981 120.400 0.005 0.000 2.349 158 D HA 0.121 4.761 4.640 -0.000 0.000 0.214 158 D C 0.505 176.800 176.300 -0.008 0.000 1.063 158 D CA 0.096 54.095 54.000 -0.001 0.000 0.847 158 D CB -0.273 40.528 40.800 0.002 0.000 0.933 158 D HN 0.448 nan 8.370 nan 0.000 0.513 159 N N 1.162 119.856 118.700 -0.011 0.000 2.839 159 N HA 0.111 4.851 4.740 -0.000 0.000 0.314 159 N C -0.475 175.018 175.510 -0.029 0.000 1.449 159 N CA -0.180 52.859 53.050 -0.018 0.000 1.050 159 N CB 0.284 38.761 38.487 -0.017 0.000 1.364 159 N HN 0.016 nan 8.380 nan 0.000 0.512 160 L N 2.188 123.394 121.223 -0.028 0.000 2.513 160 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 160 L C 0.576 177.428 176.870 -0.029 0.000 1.187 160 L CA 0.140 54.958 54.840 -0.035 0.000 0.895 160 L CB 0.237 42.276 42.059 -0.034 0.000 1.147 160 L HN 0.513 nan 8.230 nan 0.000 0.483 161 N N -0.276 118.408 118.700 -0.027 0.000 2.039 161 N HA 0.090 4.830 4.740 -0.000 0.000 0.228 161 N C -0.376 175.171 175.510 0.062 0.000 1.369 161 N CA -0.461 52.587 53.050 -0.002 0.000 0.806 161 N CB 0.262 38.732 38.487 -0.028 0.000 1.190 161 N HN 0.510 nan 8.380 nan 0.000 0.506 162 H N 0.503 119.508 119.070 -0.109 0.000 2.961 162 H HA 0.821 5.377 4.556 -0.000 0.000 0.371 162 H C -1.605 173.649 175.328 -0.122 0.000 1.190 162 H CA -0.975 54.997 56.048 -0.126 0.000 1.138 162 H CB 2.011 31.627 29.762 -0.245 0.000 1.816 162 H HN 0.228 nan 8.280 nan 0.000 0.551 163 A N 3.703 126.318 122.820 -0.343 0.000 2.291 163 A HA 0.659 4.979 4.320 -0.000 0.000 0.311 163 A C -0.747 176.529 177.584 -0.513 0.000 1.224 163 A CA -0.120 51.734 52.037 -0.304 0.000 0.821 163 A CB 0.089 19.023 19.000 -0.110 0.000 1.172 163 A HN 0.598 nan 8.150 nan 0.000 0.494 164 V N 0.596 120.281 119.914 -0.382 0.000 3.164 164 V HA 0.743 4.863 4.120 -0.000 0.000 0.313 164 V C -0.420 175.571 176.094 -0.172 0.000 1.188 164 V CA -1.093 61.000 62.300 -0.345 0.000 1.058 164 V CB 1.796 33.421 31.823 -0.331 0.000 1.110 164 V HN 0.781 nan 8.190 nan 0.000 0.453 165 L N 1.653 122.804 121.223 -0.119 0.000 2.325 165 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 165 L C 0.163 177.052 176.870 0.031 0.000 1.004 165 L CA -0.733 54.091 54.840 -0.027 0.000 0.823 165 L CB 1.453 43.514 42.059 0.002 0.000 1.236 165 L HN 1.059 nan 8.230 nan 0.000 0.415 166 A N 4.401 127.246 122.820 0.042 0.000 2.310 166 A HA 0.408 4.728 4.320 -0.000 0.000 0.300 166 A C 0.576 178.274 177.584 0.191 0.000 1.269 166 A CA -0.409 51.696 52.037 0.113 0.000 0.909 166 A CB 0.469 19.478 19.000 0.015 0.000 1.144 166 A HN 0.697 nan 8.150 nan 0.000 0.540 167 V N 0.841 120.916 119.914 0.269 0.000 3.542 167 V HA 0.646 4.766 4.120 -0.000 0.000 0.296 167 V C 0.654 176.978 176.094 0.385 0.000 1.364 167 V CA 0.546 63.033 62.300 0.312 0.000 1.118 167 V CB -0.999 31.015 31.823 0.318 0.000 0.972 167 V HN 1.598 nan 8.190 nan 0.000 0.430 168 G N -0.074 108.952 108.800 0.377 0.000 2.333 168 G HA2 0.486 4.446 3.960 -0.000 0.000 0.288 168 G HA3 0.486 4.446 3.960 -0.000 0.000 0.288 168 G C -1.425 173.702 174.900 0.377 0.000 1.286 168 G CA -0.039 45.215 45.100 0.257 0.000 0.865 168 G HN 1.250 nan 8.290 nan 0.000 0.506 169 Y N -2.663 117.678 120.300 0.068 0.000 2.741 169 Y HA 0.832 5.382 4.550 -0.000 0.000 0.339 169 Y C 0.218 175.944 175.900 -0.289 0.000 1.226 169 Y CA -0.265 57.765 58.100 -0.117 0.000 1.072 169 Y CB 0.921 39.233 38.460 -0.247 0.000 1.331 169 Y HN 2.186 nan 8.280 nan 0.000 0.453 170 G N 0.413 108.978 108.800 -0.391 0.000 2.356 170 G HA2 0.477 4.437 3.960 -0.000 0.000 0.281 170 G HA3 0.477 4.437 3.960 -0.000 0.000 0.281 170 G C -2.278 172.257 174.900 -0.608 0.000 1.246 170 G CA -0.594 44.256 45.100 -0.416 0.000 0.889 170 G HN 0.811 nan 8.290 nan 0.000 0.486 171 I N 0.292 120.708 120.570 -0.258 0.000 2.689 171 I HA 0.636 4.806 4.170 -0.000 0.000 0.299 171 I C -0.591 175.645 176.117 0.198 0.000 1.059 171 I CA -0.691 60.581 61.300 -0.045 0.000 1.055 171 I CB 2.477 40.457 38.000 -0.033 0.000 1.243 171 I HN 0.545 nan 8.210 nan 0.000 0.425 172 Q N 4.905 124.853 119.800 0.246 0.000 2.275 172 Q HA 0.295 4.635 4.340 -0.000 0.000 0.258 172 Q C -1.120 174.929 176.000 0.082 0.000 0.960 172 Q CA -0.655 55.242 55.803 0.157 0.000 0.801 172 Q CB 1.425 30.221 28.738 0.096 0.000 1.302 172 Q HN 0.592 nan 8.270 nan 0.000 0.433 173 K N 2.588 123.015 120.400 0.045 0.000 3.035 173 K HA -0.289 4.031 4.320 -0.000 0.000 0.262 173 K C 0.551 177.164 176.600 0.021 0.000 1.024 173 K CA 0.807 57.108 56.287 0.025 0.000 0.748 173 K CB -1.731 30.780 32.500 0.018 0.000 1.247 173 K HN 1.146 nan 8.250 nan 0.000 0.482 174 G N -0.439 108.374 108.800 0.021 0.000 2.176 174 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 174 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 174 G C -0.354 174.551 174.900 0.007 0.000 0.979 174 G CA 0.163 45.267 45.100 0.007 0.000 0.641 174 G HN 0.389 nan 8.290 nan 0.000 0.530 175 N N 1.058 119.781 118.700 0.039 0.000 2.446 175 N HA 0.341 5.081 4.740 -0.000 0.000 0.265 175 N C 0.014 175.579 175.510 0.092 0.000 0.975 175 N CA -0.365 52.713 53.050 0.047 0.000 0.928 175 N CB 1.365 39.892 38.487 0.067 0.000 1.160 175 N HN 0.356 nan 8.380 nan 0.000 0.495 176 K N 2.063 122.461 120.400 -0.004 0.000 2.355 176 K HA 0.125 4.445 4.320 -0.000 0.000 0.270 176 K C 0.176 176.755 176.600 -0.036 0.000 1.003 176 K CA 0.045 56.272 56.287 -0.100 0.000 0.957 176 K CB 0.429 32.826 32.500 -0.172 0.000 0.939 176 K HN 0.675 nan 8.250 nan 0.000 0.482 177 H N -0.608 118.381 119.070 -0.135 0.000 3.037 177 H HA 0.211 4.767 4.556 -0.000 0.000 0.336 177 H C -1.659 173.604 175.328 -0.110 0.000 1.323 177 H CA -1.091 54.910 56.048 -0.078 0.000 1.159 177 H CB 0.277 30.078 29.762 0.065 0.000 1.882 177 H HN 0.565 nan 8.280 nan 0.000 0.535 178 W N 1.605 123.084 121.300 0.298 0.000 2.417 178 W HA 0.546 5.206 4.660 -0.000 0.000 0.317 178 W C 0.152 176.862 176.519 0.319 0.000 1.121 178 W CA -0.864 56.638 57.345 0.262 0.000 1.208 178 W CB 1.223 30.796 29.460 0.188 0.000 1.253 178 W HN 0.316 nan 8.180 nan 0.000 0.533 179 I N 5.699 126.594 120.570 0.541 0.000 2.301 179 I HA 0.154 4.323 4.170 -0.000 0.000 0.292 179 I C -0.138 176.200 176.117 0.369 0.000 1.046 179 I CA -0.497 61.045 61.300 0.403 0.000 1.282 179 I CB -0.015 38.164 38.000 0.300 0.000 1.409 179 I HN 0.128 nan 8.210 nan 0.000 0.484 180 I N 6.443 127.198 120.570 0.309 0.000 2.525 180 I HA 0.350 4.520 4.170 -0.000 0.000 0.301 180 I C 0.060 176.283 176.117 0.177 0.000 0.992 180 I CA -0.714 60.707 61.300 0.202 0.000 1.162 180 I CB 1.687 39.755 38.000 0.114 0.000 1.332 180 I HN 0.556 nan 8.210 nan 0.000 0.458 181 K N 4.403 124.807 120.400 0.007 0.000 2.307 181 K HA 0.331 4.651 4.320 -0.000 0.000 0.263 181 K C -0.584 175.808 176.600 -0.346 0.000 0.973 181 K CA -0.515 55.584 56.287 -0.315 0.000 0.846 181 K CB 1.243 33.613 32.500 -0.217 0.000 1.100 181 K HN 0.505 nan 8.250 nan 0.000 0.438 182 N N 0.544 118.982 118.700 -0.437 0.000 2.478 182 N HA 0.252 4.992 4.740 -0.000 0.000 0.275 182 N C -0.325 174.857 175.510 -0.546 0.000 1.221 182 N CA -0.423 52.282 53.050 -0.576 0.000 0.979 182 N CB 1.623 39.600 38.487 -0.849 0.000 1.202 182 N HN 0.506 nan 8.380 nan 0.000 0.564 183 S N -0.082 115.213 115.700 -0.675 0.000 2.593 183 S HA 0.178 4.647 4.470 -0.000 0.000 0.236 183 S C -0.022 174.379 174.600 -0.332 0.000 0.991 183 S CA -0.421 57.428 58.200 -0.585 0.000 0.963 183 S CB 0.051 62.831 63.200 -0.700 0.000 0.865 183 S HN 0.545 nan 8.310 nan 0.000 0.488 184 W N 2.885 123.955 121.300 -0.384 0.000 3.086 184 W HA 0.574 5.234 4.660 -0.000 0.000 0.436 184 W C 1.112 177.544 176.519 -0.145 0.000 0.939 184 W CA -0.910 56.250 57.345 -0.309 0.000 2.108 184 W CB -1.268 27.923 29.460 -0.449 0.000 1.093 184 W HN 0.362 nan 8.180 nan 0.000 0.783 185 G N 1.695 110.510 108.800 0.027 0.000 2.814 185 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.677 185 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.677 185 G C 0.747 175.719 174.900 0.119 0.000 1.429 185 G CA -0.072 45.060 45.100 0.053 0.000 0.868 185 G HN 0.402 nan 8.290 nan 0.000 0.553 186 E N -0.366 119.897 120.200 0.106 0.000 2.502 186 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 186 E C 1.440 178.137 176.600 0.160 0.000 1.062 186 E CA 0.451 56.933 56.400 0.136 0.000 0.867 186 E CB 0.068 29.837 29.700 0.115 0.000 0.888 186 E HN 0.484 nan 8.360 nan 0.000 0.510 187 N N -0.005 118.797 118.700 0.171 0.000 2.461 187 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 187 N C -0.810 174.836 175.510 0.227 0.000 1.134 187 N CA 0.076 53.222 53.050 0.160 0.000 0.878 187 N CB 0.225 38.792 38.487 0.134 0.000 0.972 187 N HN 0.278 nan 8.380 nan 0.000 0.456 188 W N 0.180 121.534 121.300 0.090 0.000 2.781 188 W HA 0.478 5.138 4.660 -0.000 0.000 0.345 188 W C 0.555 177.135 176.519 0.102 0.000 1.085 188 W CA 0.585 58.001 57.345 0.118 0.000 1.198 188 W CB 0.870 30.443 29.460 0.188 0.000 1.423 188 W HN 0.149 nan 8.180 nan 0.000 0.532 189 G N 3.148 111.360 108.800 -0.980 0.000 2.622 189 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.272 189 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.272 189 G C -0.244 174.557 174.900 -0.165 0.000 1.308 189 G CA 0.074 44.703 45.100 -0.784 0.000 0.919 189 G HN 0.928 nan 8.290 nan 0.000 0.565 190 N N 1.956 120.695 118.700 0.066 0.000 2.549 190 N HA 0.476 5.216 4.740 -0.000 0.000 0.267 190 N C 1.246 176.860 175.510 0.174 0.000 1.182 190 N CA 1.715 54.821 53.050 0.093 0.000 1.019 190 N CB -0.692 37.888 38.487 0.154 0.000 1.380 190 N HN 1.860 nan 8.380 nan 0.000 0.505 191 K N 1.665 122.143 120.400 0.130 0.000 3.069 191 K HA -0.153 4.167 4.320 -0.000 0.000 0.267 191 K C 1.187 177.946 176.600 0.265 0.000 1.082 191 K CA 1.895 58.288 56.287 0.176 0.000 0.782 191 K CB -2.455 30.141 32.500 0.159 0.000 1.230 191 K HN 1.371 nan 8.250 nan 0.000 0.488 192 G N -3.587 105.359 108.800 0.244 0.000 2.232 192 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.226 192 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.226 192 G C 0.340 175.265 174.900 0.042 0.000 0.996 192 G CA 0.442 45.640 45.100 0.162 0.000 0.626 192 G HN 1.336 nan 8.290 nan 0.000 0.509 193 Y N -0.059 120.347 120.300 0.176 0.000 2.568 193 Y HA 0.838 5.388 4.550 -0.000 0.000 0.327 193 Y C 0.515 176.475 175.900 0.101 0.000 1.163 193 Y CA -0.889 57.296 58.100 0.142 0.000 1.219 193 Y CB 1.555 40.075 38.460 0.099 0.000 1.308 193 Y HN 0.293 nan 8.280 nan 0.000 0.503 194 I N 1.618 122.273 120.570 0.142 0.000 2.692 194 I HA 0.381 4.550 4.170 -0.000 0.000 0.293 194 I C -1.963 174.096 176.117 -0.096 0.000 1.200 194 I CA -0.783 60.336 61.300 -0.301 0.000 1.036 194 I CB 1.435 39.047 38.000 -0.646 0.000 1.258 194 I HN 0.437 nan 8.210 nan 0.000 0.421 195 L N 7.522 128.688 121.223 -0.095 0.000 2.264 195 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 195 L C -0.464 176.494 176.870 0.146 0.000 1.044 195 L CA -0.364 54.508 54.840 0.054 0.000 0.807 195 L CB 1.358 43.321 42.059 -0.160 0.000 1.192 195 L HN 0.556 nan 8.230 nan 0.000 0.425 196 M N 2.530 122.310 119.600 0.299 0.000 2.436 196 M HA 0.459 4.938 4.480 -0.000 0.000 0.331 196 M C 0.287 176.855 176.300 0.446 0.000 1.135 196 M CA -0.617 54.919 55.300 0.394 0.000 0.987 196 M CB 2.077 34.905 32.600 0.380 0.000 1.687 196 M HN 0.667 nan 8.290 nan 0.000 0.445 197 A N 3.651 126.723 122.820 0.420 0.000 2.563 197 A HA 0.040 4.360 4.320 -0.000 0.000 0.256 197 A C 0.106 177.858 177.584 0.281 0.000 1.056 197 A CA 0.554 52.777 52.037 0.309 0.000 0.775 197 A CB -0.136 19.056 19.000 0.321 0.000 0.973 197 A HN 0.864 nan 8.150 nan 0.000 0.516 198 R N 2.668 123.199 120.500 0.051 0.000 2.486 198 R HA 0.220 4.559 4.340 -0.000 0.000 0.286 198 R C -0.102 176.147 176.300 -0.085 0.000 0.999 198 R CA -0.452 55.533 56.100 -0.190 0.000 0.993 198 R CB 0.392 30.210 30.300 -0.804 0.000 1.084 198 R HN 0.902 nan 8.270 nan 0.000 0.487 199 N N 1.487 120.186 118.700 -0.002 0.000 2.708 199 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 199 N C -0.966 174.557 175.510 0.021 0.000 1.123 199 N CA 1.168 54.220 53.050 0.004 0.000 0.739 199 N CB -0.641 37.799 38.487 -0.078 0.000 1.113 199 N HN 0.552 nan 8.380 nan 0.000 0.561 200 K N 0.971 121.413 120.400 0.069 0.000 2.598 200 K HA 0.304 4.624 4.320 -0.000 0.000 0.226 200 K C 0.721 177.405 176.600 0.139 0.000 1.156 200 K CA 0.801 57.114 56.287 0.043 0.000 1.122 200 K CB -0.727 31.737 32.500 -0.060 0.000 1.739 200 K HN 0.351 nan 8.250 nan 0.000 0.472 201 N N 2.421 121.187 118.700 0.110 0.000 2.727 201 N HA -0.271 4.469 4.740 -0.000 0.000 0.249 201 N C 0.059 175.654 175.510 0.142 0.000 1.048 201 N CA 0.954 54.075 53.050 0.118 0.000 0.714 201 N CB -2.342 36.216 38.487 0.119 0.000 0.959 201 N HN 0.776 nan 8.380 nan 0.000 0.544 202 N N -2.918 115.879 118.700 0.162 0.000 2.708 202 N HA -0.042 4.698 4.740 -0.000 0.000 0.255 202 N C 0.177 175.790 175.510 0.172 0.000 1.046 202 N CA 1.782 54.929 53.050 0.163 0.000 0.715 202 N CB -1.513 37.039 38.487 0.109 0.000 0.895 202 N HN 2.138 nan 8.380 nan 0.000 0.545 203 A N 1.016 123.980 122.820 0.241 0.000 2.548 203 A HA 0.336 4.656 4.320 -0.000 0.000 0.247 203 A C 1.786 179.482 177.584 0.187 0.000 1.067 203 A CA 0.557 52.749 52.037 0.259 0.000 0.757 203 A CB -0.338 18.901 19.000 0.398 0.000 0.996 203 A HN 1.400 nan 8.150 nan 0.000 0.504 204 c N 0.819 119.498 118.600 0.132 0.000 4.297 204 c HA -0.152 4.418 4.570 -0.000 0.000 0.290 204 c C 1.718 175.827 174.090 0.032 0.000 1.444 204 c CA 0.783 57.157 56.329 0.075 0.000 1.982 204 c CB -2.392 40.166 42.510 0.082 0.000 1.276 204 c HN 2.845 nan 8.230 nan 0.000 0.797 205 G N -0.582 108.244 108.800 0.044 0.000 2.179 205 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 205 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 205 G C 0.535 175.426 174.900 -0.015 0.000 1.010 205 G CA 0.509 45.618 45.100 0.015 0.000 0.736 205 G HN 1.028 nan 8.290 nan 0.000 0.513 206 I N 0.589 121.152 120.570 -0.010 0.000 2.236 206 I HA -0.038 4.132 4.170 -0.000 0.000 0.249 206 I C 2.456 178.473 176.117 -0.168 0.000 1.102 206 I CA 2.826 64.064 61.300 -0.104 0.000 1.365 206 I CB -0.045 37.886 38.000 -0.116 0.000 1.051 206 I HN 0.672 nan 8.210 nan 0.000 0.420 207 A N -0.676 122.089 122.820 -0.091 0.000 2.460 207 A HA 0.212 4.532 4.320 -0.000 0.000 0.258 207 A C 1.522 179.085 177.584 -0.035 0.000 1.300 207 A CA -0.060 51.928 52.037 -0.082 0.000 0.913 207 A CB -0.654 18.334 19.000 -0.018 0.000 1.031 207 A HN 0.407 nan 8.150 nan 0.000 0.512 208 N N -0.113 118.567 118.700 -0.034 0.000 2.368 208 N HA 0.120 4.860 4.740 -0.000 0.000 0.176 208 N C 0.451 175.947 175.510 -0.023 0.000 1.021 208 N CA 0.942 53.980 53.050 -0.019 0.000 0.888 208 N CB 0.110 38.587 38.487 -0.015 0.000 0.995 208 N HN 0.422 nan 8.380 nan 0.000 0.437 209 L N 0.483 121.683 121.223 -0.038 0.000 2.913 209 L HA 0.472 4.812 4.340 -0.000 0.000 0.283 209 L C -0.594 176.257 176.870 -0.031 0.000 1.336 209 L CA -0.404 54.415 54.840 -0.035 0.000 0.815 209 L CB 0.736 42.767 42.059 -0.047 0.000 1.188 209 L HN -0.076 nan 8.230 nan 0.000 0.551 210 A N 0.858 123.667 122.820 -0.019 0.000 2.354 210 A HA 0.762 5.082 4.320 -0.000 0.000 0.269 210 A C 0.266 177.886 177.584 0.060 0.000 1.109 210 A CA 0.002 52.044 52.037 0.008 0.000 0.800 210 A CB 0.749 19.743 19.000 -0.010 0.000 1.045 210 A HN 0.456 nan 8.150 nan 0.000 0.489 211 S N 0.095 115.867 115.700 0.121 0.000 2.578 211 S HA 0.776 5.245 4.470 -0.000 0.000 0.272 211 S C -0.887 173.853 174.600 0.233 0.000 1.145 211 S CA -0.665 57.603 58.200 0.114 0.000 0.835 211 S CB 0.799 64.064 63.200 0.108 0.000 1.104 211 S HN 1.770 nan 8.310 nan 0.000 0.458 212 F N -1.250 118.721 119.950 0.034 0.000 2.608 212 F HA 0.882 5.409 4.527 -0.000 0.000 0.309 212 F C -3.196 172.340 175.800 -0.438 0.000 1.103 212 F CA -2.309 55.602 58.000 -0.147 0.000 0.954 212 F CB 1.324 40.278 39.000 -0.078 0.000 1.267 212 F HN 0.472 nan 8.300 nan 0.000 0.444 213 P HA 0.122 nan 4.420 nan 0.000 0.275 213 P C -1.137 176.069 177.300 -0.158 0.000 1.228 213 P CA -0.313 62.365 63.100 -0.703 0.000 0.786 213 P CB 1.544 32.812 31.700 -0.720 0.000 0.927 214 K N 3.761 124.077 120.400 -0.139 0.000 2.293 214 K HA 0.443 4.763 4.320 -0.000 0.000 0.267 214 K C 0.187 176.769 176.600 -0.029 0.000 1.010 214 K CA -0.405 55.870 56.287 -0.019 0.000 0.875 214 K CB 0.700 33.166 32.500 -0.056 0.000 1.106 214 K HN 0.683 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 -0.000 0.000 0.227 215 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 215 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411