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 2yv7_1_A DATA FIRST_RESID 14 DATA SEQUENCE GSSKFDVPEI ELIIKASTID GRRKGACLFC QEYFMDLYLL AELKTISLKV DATA SEQUENCE TTVDMQKPPX XXXXNFEATH PPILIDNGLA ILENEKIERH IMKNIPGGYN DATA SEQUENCE LFVQDKEVAT LIENLYVKLK LMLVKKDEAK NNALLSHLRK INDHLSARNT DATA SEQUENCE RFLTGDTMCC FDCELMPRLQ HIRVAGKYFV DFEIPTHLTA LWRYMYHMYQ DATA SEQUENCE LDAFTQSCPA DQDIINHYKL QQSLKXXXXX ELETPTFTTY IPIDI 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 4.041 3.960 0.134 0.000 0.244 14 G C 0.000 175.000 174.900 0.167 0.000 0.946 14 G CA 0.000 45.185 45.100 0.142 0.000 0.502 15 S N -0.366 115.480 115.700 0.243 0.000 2.541 15 S HA 0.524 5.074 4.470 0.134 0.000 0.271 15 S C 1.364 175.992 174.600 0.047 0.000 1.133 15 S CA 0.848 59.101 58.200 0.089 0.000 0.876 15 S CB 1.609 64.786 63.200 -0.039 0.000 1.105 15 S HN 1.080 nan 8.310 nan 0.000 0.470 16 S N 3.342 119.030 115.700 -0.020 0.000 2.419 16 S HA -0.145 4.406 4.470 0.134 0.000 0.233 16 S C 1.711 176.251 174.600 -0.101 0.000 1.016 16 S CA 1.358 59.540 58.200 -0.031 0.000 0.974 16 S CB -0.559 62.620 63.200 -0.034 0.000 0.786 16 S HN 0.797 nan 8.310 nan 0.000 0.492 17 K N 0.558 120.812 120.400 -0.244 0.000 2.228 17 K HA -0.140 4.261 4.320 0.134 0.000 0.205 17 K C 0.752 177.094 176.600 -0.430 0.000 1.045 17 K CA 1.620 57.658 56.287 -0.415 0.000 0.931 17 K CB -0.315 31.773 32.500 -0.686 0.000 0.727 17 K HN 0.513 nan 8.250 nan 0.000 0.458 18 F N 1.136 121.085 119.950 -0.002 0.000 2.727 18 F HA 0.160 4.767 4.527 0.134 0.000 0.302 18 F C 0.080 175.878 175.800 -0.004 0.000 1.097 18 F CA -0.636 57.362 58.000 -0.003 0.000 1.330 18 F CB -0.047 38.952 39.000 -0.003 0.000 1.084 18 F HN -0.170 nan 8.300 nan 0.000 0.578 19 D N 1.728 122.196 120.400 0.113 0.000 2.531 19 D HA 0.063 4.784 4.640 0.134 0.000 0.239 19 D C 0.476 176.809 176.300 0.057 0.000 1.144 19 D CA 0.329 54.371 54.000 0.070 0.000 0.869 19 D CB 0.879 41.696 40.800 0.030 0.000 1.160 19 D HN 0.013 nan 8.370 nan 0.000 0.484 20 V N 1.281 121.224 119.914 0.048 0.000 2.963 20 V HA 0.303 4.504 4.120 0.134 0.000 0.306 20 V C -2.158 173.947 176.094 0.019 0.000 1.077 20 V CA -1.500 60.820 62.300 0.033 0.000 1.124 20 V CB -0.075 31.761 31.823 0.021 0.000 0.987 20 V HN 0.351 nan 8.190 nan 0.000 0.487 21 P HA 0.211 nan 4.420 nan 0.000 0.268 21 P C -0.605 176.697 177.300 0.004 0.000 1.205 21 P CA 0.073 63.180 63.100 0.011 0.000 0.771 21 P CB 0.317 32.026 31.700 0.015 0.000 0.858 22 E N 3.631 123.831 120.200 0.000 0.000 2.130 22 E HA 0.276 4.707 4.350 0.134 0.000 0.284 22 E C -0.732 175.864 176.600 -0.008 0.000 1.018 22 E CA -0.560 55.835 56.400 -0.008 0.000 0.817 22 E CB 0.227 29.922 29.700 -0.010 0.000 1.078 22 E HN 0.180 nan 8.360 nan 0.000 0.396 23 I N 3.799 124.361 120.570 -0.014 0.000 2.392 23 I HA 0.260 4.511 4.170 0.134 0.000 0.295 23 I C 0.141 176.235 176.117 -0.039 0.000 0.985 23 I CA -0.509 60.780 61.300 -0.017 0.000 1.221 23 I CB 1.228 39.225 38.000 -0.005 0.000 1.366 23 I HN 0.755 nan 8.210 nan 0.000 0.467 24 E N 5.533 125.706 120.200 -0.044 0.000 2.133 24 E HA 0.418 4.849 4.350 0.134 0.000 0.274 24 E C -1.669 174.883 176.600 -0.080 0.000 0.930 24 E CA -0.770 55.594 56.400 -0.060 0.000 0.770 24 E CB 1.798 31.475 29.700 -0.038 0.000 1.104 24 E HN 0.410 nan 8.360 nan 0.000 0.403 25 L N 6.623 127.780 121.223 -0.110 0.000 2.280 25 L HA 0.451 4.871 4.340 0.134 0.000 0.287 25 L C -1.026 175.773 176.870 -0.119 0.000 1.023 25 L CA -0.371 54.402 54.840 -0.112 0.000 0.819 25 L CB 1.068 43.051 42.059 -0.127 0.000 1.212 25 L HN 0.588 nan 8.230 nan 0.000 0.420 26 I N 6.641 127.143 120.570 -0.113 0.000 2.371 26 I HA 0.337 4.588 4.170 0.134 0.000 0.290 26 I C 0.155 176.232 176.117 -0.066 0.000 1.028 26 I CA -0.372 60.863 61.300 -0.108 0.000 1.345 26 I CB 0.855 38.748 38.000 -0.178 0.000 1.407 26 I HN 0.624 nan 8.210 nan 0.000 0.501 27 I N 2.990 123.540 120.570 -0.034 0.000 2.892 27 I HA 0.527 4.777 4.170 0.134 0.000 0.306 27 I C -0.727 175.408 176.117 0.031 0.000 1.078 27 I CA -1.182 60.129 61.300 0.019 0.000 1.032 27 I CB 1.934 39.969 38.000 0.059 0.000 1.229 27 I HN 0.411 nan 8.210 nan 0.000 0.435 28 K N 3.155 123.589 120.400 0.057 0.000 2.298 28 K HA 0.551 4.951 4.320 0.134 0.000 0.280 28 K C -0.037 176.601 176.600 0.063 0.000 1.032 28 K CA -0.382 55.944 56.287 0.065 0.000 0.958 28 K CB 1.373 33.929 32.500 0.094 0.000 0.978 28 K HN 0.750 nan 8.250 nan 0.000 0.472 29 A N 2.191 125.043 122.820 0.054 0.000 2.351 29 A HA 0.131 4.532 4.320 0.134 0.000 0.257 29 A C 0.218 177.833 177.584 0.051 0.000 1.087 29 A CA -0.339 51.728 52.037 0.050 0.000 0.798 29 A CB 0.734 19.757 19.000 0.040 0.000 1.033 29 A HN 0.702 nan 8.150 nan 0.000 0.488 30 S N 0.081 115.808 115.700 0.044 0.000 2.599 30 S HA 0.052 4.602 4.470 0.134 0.000 0.303 30 S C 1.391 176.010 174.600 0.032 0.000 1.267 30 S CA 0.513 58.734 58.200 0.035 0.000 1.055 30 S CB 0.018 63.231 63.200 0.023 0.000 0.790 30 S HN 1.196 nan 8.310 nan 0.000 0.500 31 T N 3.469 118.042 114.554 0.032 0.000 3.129 31 T HA 0.197 4.628 4.350 0.134 0.000 0.251 31 T C 1.548 176.257 174.700 0.015 0.000 1.117 31 T CA 0.274 62.388 62.100 0.024 0.000 1.034 31 T CB -0.268 68.613 68.868 0.022 0.000 0.968 31 T HN 0.628 nan 8.240 nan 0.000 0.526 32 I N 2.168 122.744 120.570 0.011 0.000 2.512 32 I HA 0.064 4.315 4.170 0.134 0.000 0.247 32 I C 2.218 178.340 176.117 0.008 0.000 1.094 32 I CA 1.145 62.448 61.300 0.005 0.000 1.427 32 I CB 0.123 38.119 38.000 -0.007 0.000 1.149 32 I HN 0.259 nan 8.210 nan 0.000 0.438 33 D N -0.253 120.153 120.400 0.011 0.000 2.474 33 D HA 0.099 4.820 4.640 0.134 0.000 0.213 33 D C 1.533 177.843 176.300 0.018 0.000 1.120 33 D CA 0.713 54.721 54.000 0.013 0.000 0.836 33 D CB 0.527 41.335 40.800 0.013 0.000 1.019 33 D HN 0.297 nan 8.370 nan 0.000 0.507 34 G N 1.153 109.966 108.800 0.021 0.000 2.189 34 G HA2 -0.395 3.646 3.960 0.134 0.000 0.267 34 G HA3 -0.395 3.646 3.960 0.134 0.000 0.267 34 G C 1.238 176.154 174.900 0.027 0.000 0.975 34 G CA 0.760 45.874 45.100 0.024 0.000 0.644 34 G HN 0.488 nan 8.290 nan 0.000 0.537 35 R N -0.906 119.612 120.500 0.029 0.000 2.320 35 R HA 0.224 4.645 4.340 0.134 0.000 0.193 35 R C 1.329 177.655 176.300 0.043 0.000 0.885 35 R CA -0.353 55.767 56.100 0.033 0.000 1.085 35 R CB 0.305 30.624 30.300 0.030 0.000 1.253 35 R HN 0.269 nan 8.270 nan 0.000 0.636 36 R N 3.028 123.554 120.500 0.044 0.000 2.734 36 R HA 0.027 4.447 4.340 0.134 0.000 0.266 36 R C -0.042 176.297 176.300 0.064 0.000 1.044 36 R CA 0.110 56.244 56.100 0.058 0.000 1.128 36 R CB 0.304 30.634 30.300 0.051 0.000 1.010 36 R HN 0.144 nan 8.270 nan 0.000 0.461 37 K N 0.549 121.000 120.400 0.085 0.000 2.469 37 K HA 0.098 4.498 4.320 0.134 0.000 0.274 37 K C 0.339 176.975 176.600 0.060 0.000 0.983 37 K CA -0.057 56.286 56.287 0.093 0.000 0.974 37 K CB 0.401 32.982 32.500 0.134 0.000 0.913 37 K HN 0.640 nan 8.250 nan 0.000 0.493 38 G N 0.453 109.287 108.800 0.057 0.000 2.531 38 G HA2 0.435 4.476 3.960 0.134 0.000 0.281 38 G HA3 0.435 4.476 3.960 0.134 0.000 0.281 38 G C -0.135 174.765 174.900 -0.000 0.000 1.382 38 G CA -0.500 44.623 45.100 0.038 0.000 1.045 38 G HN 0.733 nan 8.290 nan 0.000 0.533 39 A N -1.349 121.442 122.820 -0.049 0.000 2.500 39 A HA 0.353 4.753 4.320 0.134 0.000 0.267 39 A C 0.908 178.357 177.584 -0.226 0.000 1.290 39 A CA -0.225 51.701 52.037 -0.184 0.000 0.928 39 A CB -0.847 17.901 19.000 -0.420 0.000 1.066 39 A HN 0.800 nan 8.150 nan 0.000 0.516 40 C N 0.500 119.746 119.300 -0.091 0.000 2.648 40 C HA 0.300 4.841 4.460 0.134 0.000 0.415 40 C C 1.902 176.806 174.990 -0.144 0.000 1.366 40 C CA -0.200 58.794 59.018 -0.040 0.000 1.756 40 C CB -1.380 26.408 27.740 0.080 0.000 2.549 40 C HN 0.654 nan 8.230 nan 0.000 0.597 41 L N 4.665 125.696 121.223 -0.320 0.000 2.093 41 L HA -0.032 4.389 4.340 0.134 0.000 0.208 41 L C 2.016 178.531 176.870 -0.592 0.000 1.085 41 L CA 1.543 56.041 54.840 -0.571 0.000 0.755 41 L CB -0.496 41.020 42.059 -0.905 0.000 0.904 41 L HN 0.710 nan 8.230 nan 0.000 0.435 42 F N -0.748 119.006 119.950 -0.325 0.000 2.102 42 F HA -0.225 4.386 4.527 0.140 0.000 0.298 42 F C 2.703 178.234 175.800 -0.449 0.000 1.105 42 F CA 1.255 58.973 58.000 -0.470 0.000 1.239 42 F CB -1.123 37.719 39.000 -0.263 0.000 0.991 42 F HN 0.103 nan 8.300 nan 0.000 0.474 43 C N -0.463 118.838 119.300 0.003 0.000 2.413 43 C HA -0.241 4.300 4.460 0.134 0.000 0.276 43 C C 2.830 177.844 174.990 0.039 0.000 1.236 43 C CA 1.370 60.425 59.018 0.061 0.000 1.735 43 C CB -1.240 26.557 27.740 0.095 0.000 2.031 43 C HN 0.529 nan 8.230 nan 0.000 0.474 44 Q N 0.574 120.328 119.800 -0.077 0.000 2.119 44 Q HA -0.214 4.207 4.340 0.134 0.000 0.201 44 Q C 2.250 178.179 176.000 -0.117 0.000 0.972 44 Q CA 1.616 57.357 55.803 -0.104 0.000 0.847 44 Q CB -0.206 28.415 28.738 -0.196 0.000 0.903 44 Q HN 0.773 nan 8.270 nan 0.000 0.433 45 E N -0.702 119.345 120.200 -0.255 0.000 2.058 45 E HA -0.221 4.209 4.350 0.134 0.000 0.194 45 E C 1.525 178.112 176.600 -0.022 0.000 0.997 45 E CA 1.415 57.665 56.400 -0.250 0.000 0.801 45 E CB -0.092 29.316 29.700 -0.487 0.000 0.746 45 E HN 0.442 nan 8.360 nan 0.000 0.450 46 Y N -0.713 119.651 120.300 0.107 0.000 2.337 46 Y HA -0.074 4.557 4.550 0.135 0.000 0.293 46 Y C 2.026 178.037 175.900 0.186 0.000 1.123 46 Y CA 0.331 58.514 58.100 0.138 0.000 1.201 46 Y CB -0.892 37.645 38.460 0.129 0.000 1.011 46 Y HN 0.174 nan 8.280 nan 0.000 0.545 47 F N 0.489 120.512 119.950 0.122 0.000 2.095 47 F HA -0.277 4.335 4.527 0.141 0.000 0.298 47 F C 2.212 178.067 175.800 0.091 0.000 1.104 47 F CA 1.457 59.507 58.000 0.084 0.000 1.232 47 F CB -0.697 38.310 39.000 0.012 0.000 0.987 47 F HN 0.016 nan 8.300 nan 0.000 0.475 48 M N -0.360 119.400 119.600 0.266 0.000 2.086 48 M HA -0.230 4.330 4.480 0.134 0.000 0.261 48 M C 1.903 178.307 176.300 0.173 0.000 1.067 48 M CA 1.890 57.265 55.300 0.126 0.000 1.116 48 M CB -0.671 31.920 32.600 -0.016 0.000 1.348 48 M HN 0.018 nan 8.290 nan 0.000 0.407 49 D N 0.619 121.118 120.400 0.165 0.000 2.104 49 D HA -0.133 4.588 4.640 0.134 0.000 0.194 49 D C 2.039 178.437 176.300 0.163 0.000 0.994 49 D CA 1.359 55.438 54.000 0.131 0.000 0.830 49 D CB -0.331 40.587 40.800 0.197 0.000 0.959 49 D HN 0.335 nan 8.370 nan 0.000 0.452 50 L N -0.474 120.874 121.223 0.208 0.000 2.109 50 L HA -0.165 4.255 4.340 0.134 0.000 0.207 50 L C 2.437 179.399 176.870 0.153 0.000 1.086 50 L CA 0.664 55.596 54.840 0.153 0.000 0.760 50 L CB -0.387 41.744 42.059 0.121 0.000 0.910 50 L HN 0.035 nan 8.230 nan 0.000 0.437 51 Y N 0.741 121.126 120.300 0.143 0.000 2.181 51 Y HA -0.258 4.375 4.550 0.138 0.000 0.288 51 Y C 2.327 178.267 175.900 0.067 0.000 1.146 51 Y CA 1.541 59.720 58.100 0.133 0.000 1.164 51 Y CB -0.155 38.429 38.460 0.207 0.000 0.982 51 Y HN 0.006 nan 8.280 nan 0.000 0.515 52 L N -0.716 120.654 121.223 0.245 0.000 2.083 52 L HA -0.267 4.153 4.340 0.134 0.000 0.209 52 L C 2.381 179.277 176.870 0.044 0.000 1.083 52 L CA 1.208 56.126 54.840 0.129 0.000 0.752 52 L CB -0.630 41.464 42.059 0.058 0.000 0.899 52 L HN 0.282 nan 8.230 nan 0.000 0.433 53 L N -0.651 120.596 121.223 0.040 0.000 2.093 53 L HA -0.143 4.278 4.340 0.134 0.000 0.208 53 L C 2.811 179.669 176.870 -0.021 0.000 1.085 53 L CA 1.001 55.852 54.840 0.019 0.000 0.755 53 L CB -0.665 41.417 42.059 0.038 0.000 0.904 53 L HN 0.240 nan 8.230 nan 0.000 0.435 54 A N -0.305 122.476 122.820 -0.065 0.000 1.929 54 A HA -0.167 4.233 4.320 0.134 0.000 0.216 54 A C 2.134 179.624 177.584 -0.157 0.000 1.176 54 A CA 1.067 53.028 52.037 -0.126 0.000 0.628 54 A CB -0.316 18.567 19.000 -0.195 0.000 0.816 54 A HN 0.371 nan 8.150 nan 0.000 0.444 55 E N -0.278 119.812 120.200 -0.184 0.000 2.118 55 E HA -0.159 4.271 4.350 0.134 0.000 0.195 55 E C 1.431 178.006 176.600 -0.043 0.000 0.992 55 E CA 1.020 57.354 56.400 -0.109 0.000 0.804 55 E CB -0.229 29.457 29.700 -0.024 0.000 0.741 55 E HN 0.606 nan 8.360 nan 0.000 0.458 56 L N 0.351 121.558 121.223 -0.026 0.000 2.610 56 L HA -0.001 4.420 4.340 0.134 0.000 0.232 56 L C 0.412 177.275 176.870 -0.010 0.000 1.149 56 L CA 0.318 55.154 54.840 -0.007 0.000 0.872 56 L CB -0.025 42.038 42.059 0.007 0.000 0.992 56 L HN 0.055 nan 8.230 nan 0.000 0.447 57 K N -0.824 119.560 120.400 -0.026 0.000 3.088 57 K HA -0.237 4.164 4.320 0.134 0.000 0.273 57 K C 1.225 177.820 176.600 -0.008 0.000 1.111 57 K CA 0.886 57.159 56.287 -0.023 0.000 0.803 57 K CB -2.170 30.320 32.500 -0.017 0.000 1.226 57 K HN 0.552 nan 8.250 nan 0.000 0.485 58 T N -1.710 112.841 114.554 -0.004 0.000 3.067 58 T HA 0.207 4.638 4.350 0.134 0.000 0.261 58 T C 1.132 175.835 174.700 0.005 0.000 1.110 58 T CA 0.719 62.823 62.100 0.007 0.000 1.113 58 T CB -0.355 68.522 68.868 0.015 0.000 0.917 58 T HN 0.523 nan 8.240 nan 0.000 0.499 59 I N -3.177 117.388 120.570 -0.008 0.000 3.279 59 I HA 0.773 5.023 4.170 0.134 0.000 0.315 59 I C -1.159 174.941 176.117 -0.027 0.000 1.225 59 I CA -1.496 59.798 61.300 -0.010 0.000 0.947 59 I CB 2.117 40.114 38.000 -0.005 0.000 1.293 59 I HN -0.126 nan 8.210 nan 0.000 0.468 60 S N 1.802 117.486 115.700 -0.026 0.000 2.473 60 S HA 0.737 5.287 4.470 0.134 0.000 0.307 60 S C -1.178 173.396 174.600 -0.045 0.000 1.094 60 S CA -0.523 57.654 58.200 -0.038 0.000 1.070 60 S CB 1.348 64.534 63.200 -0.024 0.000 1.019 60 S HN 0.574 nan 8.310 nan 0.000 0.480 61 L N 5.006 126.190 121.223 -0.065 0.000 2.313 61 L HA 0.654 5.075 4.340 0.134 0.000 0.283 61 L C -0.603 176.222 176.870 -0.076 0.000 1.013 61 L CA -0.135 54.662 54.840 -0.072 0.000 0.816 61 L CB 1.318 43.327 42.059 -0.082 0.000 1.236 61 L HN 0.704 nan 8.230 nan 0.000 0.419 62 K N 4.675 125.025 120.400 -0.084 0.000 2.413 62 K HA 0.633 5.033 4.320 0.134 0.000 0.257 62 K C -1.856 174.662 176.600 -0.136 0.000 0.946 62 K CA -0.637 55.599 56.287 -0.085 0.000 0.823 62 K CB 1.598 34.067 32.500 -0.053 0.000 1.109 62 K HN 0.489 nan 8.250 nan 0.000 0.427 63 V N 3.820 123.630 119.914 -0.173 0.000 2.370 63 V HA 0.287 4.487 4.120 0.134 0.000 0.283 63 V C -0.426 175.593 176.094 -0.125 0.000 1.023 63 V CA -0.575 61.579 62.300 -0.244 0.000 0.857 63 V CB 1.563 33.087 31.823 -0.498 0.000 0.985 63 V HN 0.824 nan 8.190 nan 0.000 0.443 64 T N 3.509 118.005 114.554 -0.097 0.000 2.758 64 T HA 0.376 4.806 4.350 0.134 0.000 0.285 64 T C 0.137 174.818 174.700 -0.031 0.000 0.981 64 T CA -0.316 61.756 62.100 -0.046 0.000 0.965 64 T CB 1.074 69.924 68.868 -0.031 0.000 0.927 64 T HN 0.656 nan 8.240 nan 0.000 0.448 65 T N 2.990 117.541 114.554 -0.005 0.000 2.767 65 T HA 0.505 4.935 4.350 0.134 0.000 0.288 65 T C -0.218 174.491 174.700 0.016 0.000 0.963 65 T CA -0.552 61.556 62.100 0.014 0.000 1.019 65 T CB 1.264 70.152 68.868 0.033 0.000 0.923 65 T HN 0.462 nan 8.240 nan 0.000 0.468 66 V N 3.115 123.038 119.914 0.016 0.000 2.495 66 V HA 0.465 4.666 4.120 0.134 0.000 0.298 66 V C -0.854 175.254 176.094 0.024 0.000 1.031 66 V CA -0.948 61.363 62.300 0.018 0.000 0.871 66 V CB 1.792 33.623 31.823 0.013 0.000 0.988 66 V HN 0.835 nan 8.190 nan 0.000 0.432 67 D N 6.287 126.701 120.400 0.023 0.000 2.336 67 D HA 0.210 4.931 4.640 0.134 0.000 0.249 67 D C 0.887 177.199 176.300 0.020 0.000 1.213 67 D CA -0.287 53.728 54.000 0.025 0.000 0.870 67 D CB 1.417 42.230 40.800 0.022 0.000 1.076 67 D HN 0.512 nan 8.370 nan 0.000 0.483 68 M N 2.568 122.183 119.600 0.025 0.000 2.476 68 M HA -0.090 4.470 4.480 0.134 0.000 0.262 68 M C 1.163 177.469 176.300 0.011 0.000 1.079 68 M CA 1.124 56.432 55.300 0.014 0.000 1.104 68 M CB -0.340 32.283 32.600 0.037 0.000 1.409 68 M HN 0.564 nan 8.290 nan 0.000 0.467 69 Q N -0.560 119.251 119.800 0.018 0.000 2.282 69 Q HA 0.127 4.547 4.340 0.134 0.000 0.206 69 Q C 0.113 176.119 176.000 0.011 0.000 0.878 69 Q CA 0.239 56.051 55.803 0.014 0.000 0.944 69 Q CB 0.509 29.257 28.738 0.017 0.000 1.100 69 Q HN 0.298 nan 8.270 nan 0.000 0.509 70 K N 1.570 121.977 120.400 0.011 0.000 3.207 70 K HA 0.290 4.690 4.320 0.134 0.000 0.166 70 K C -2.811 173.796 176.600 0.011 0.000 1.079 70 K CA -1.356 54.937 56.287 0.010 0.000 0.818 70 K CB 1.433 33.940 32.500 0.011 0.000 0.967 70 K HN -0.011 nan 8.250 nan 0.000 0.594 71 P HA 0.162 nan 4.420 nan 0.000 0.281 71 P C -2.016 175.293 177.300 0.015 0.000 1.252 71 P CA -0.881 62.227 63.100 0.014 0.000 0.778 71 P CB 0.145 31.852 31.700 0.011 0.000 0.895 79 F N 1.143 121.070 119.950 -0.039 0.000 2.747 79 F HA 0.465 5.073 4.527 0.136 0.000 0.305 79 F C 1.299 177.073 175.800 -0.042 0.000 1.065 79 F CA 0.111 58.086 58.000 -0.042 0.000 1.230 79 F CB 0.324 39.296 39.000 -0.047 0.000 1.027 79 F HN -0.133 nan 8.300 nan 0.000 0.607 80 E N 0.064 120.315 120.200 0.085 0.000 3.056 80 E HA -0.354 4.076 4.350 0.134 0.000 0.385 80 E C 1.229 177.846 176.600 0.029 0.000 1.474 80 E CA 1.018 57.439 56.400 0.035 0.000 1.245 80 E CB -1.475 28.236 29.700 0.018 0.000 1.631 80 E HN 0.198 nan 8.360 nan 0.000 0.513 81 A N 0.819 123.653 122.820 0.023 0.000 2.275 81 A HA 0.158 4.558 4.320 0.134 0.000 0.212 81 A C 0.731 178.317 177.584 0.003 0.000 1.201 81 A CA 1.179 53.219 52.037 0.005 0.000 0.843 81 A CB 0.152 19.166 19.000 0.025 0.000 0.873 81 A HN 0.250 nan 8.150 nan 0.000 0.492 82 T N 0.025 114.587 114.554 0.013 0.000 2.817 82 T HA 0.405 4.836 4.350 0.134 0.000 0.293 82 T C -0.284 174.377 174.700 -0.064 0.000 0.964 82 T CA -0.321 61.790 62.100 0.019 0.000 1.085 82 T CB -0.007 68.874 68.868 0.021 0.000 0.921 82 T HN 0.472 nan 8.240 nan 0.000 0.502 83 H N 4.642 123.691 119.070 -0.036 0.000 2.562 83 H HA 0.375 5.012 4.556 0.134 0.000 0.352 83 H C -1.959 173.329 175.328 -0.068 0.000 1.125 83 H CA -1.220 54.805 56.048 -0.040 0.000 1.379 83 H CB 0.569 30.314 29.762 -0.028 0.000 1.464 83 H HN 0.518 nan 8.280 nan 0.000 0.563 84 P HA -0.027 nan 4.420 nan 0.000 0.269 84 P C -2.443 174.896 177.300 0.064 0.000 1.211 84 P CA -0.791 62.312 63.100 0.006 0.000 0.781 84 P CB 0.064 31.770 31.700 0.008 0.000 0.877 85 P HA 0.328 nan 4.420 nan 0.000 0.276 85 P C -0.695 176.592 177.300 -0.023 0.000 1.244 85 P CA 0.181 63.318 63.100 0.062 0.000 0.801 85 P CB 0.810 32.635 31.700 0.208 0.000 1.006 86 I N 1.376 121.879 120.570 -0.112 0.000 2.533 86 I HA 0.365 4.616 4.170 0.134 0.000 0.290 86 I C -0.273 175.738 176.117 -0.176 0.000 1.056 86 I CA -0.931 60.241 61.300 -0.212 0.000 1.057 86 I CB 2.424 40.140 38.000 -0.473 0.000 1.240 86 I HN 0.182 nan 8.210 nan 0.000 0.423 87 L N 7.415 128.539 121.223 -0.165 0.000 2.313 87 L HA 0.650 5.071 4.340 0.134 0.000 0.283 87 L C -1.211 175.563 176.870 -0.161 0.000 1.013 87 L CA -0.413 54.338 54.840 -0.149 0.000 0.816 87 L CB 1.037 42.997 42.059 -0.164 0.000 1.236 87 L HN 0.514 nan 8.230 nan 0.000 0.419 88 I N 4.558 125.062 120.570 -0.110 0.000 2.382 88 I HA 0.310 4.561 4.170 0.134 0.000 0.286 88 I C -1.065 175.016 176.117 -0.060 0.000 1.002 88 I CA -0.432 60.827 61.300 -0.068 0.000 1.135 88 I CB 1.663 39.661 38.000 -0.003 0.000 1.288 88 I HN 0.512 nan 8.210 nan 0.000 0.448 89 D N 7.419 127.776 120.400 -0.071 0.000 2.454 89 D HA 0.127 4.848 4.640 0.134 0.000 0.247 89 D C 0.095 176.394 176.300 -0.002 0.000 1.129 89 D CA -0.275 53.712 54.000 -0.021 0.000 0.877 89 D CB 0.546 41.348 40.800 0.004 0.000 1.082 89 D HN 0.430 nan 8.370 nan 0.000 0.537 90 N N 3.408 122.109 118.700 0.003 0.000 2.650 90 N HA -0.246 4.575 4.740 0.134 0.000 0.272 90 N C 1.027 176.537 175.510 -0.000 0.000 1.058 90 N CA 1.572 54.624 53.050 0.003 0.000 0.765 90 N CB -0.864 37.628 38.487 0.008 0.000 0.902 90 N HN 0.916 nan 8.380 nan 0.000 0.551 91 G N -0.699 108.101 108.800 0.000 0.000 2.284 91 G HA2 -0.340 3.701 3.960 0.134 0.000 0.261 91 G HA3 -0.340 3.701 3.960 0.134 0.000 0.261 91 G C 0.194 175.096 174.900 0.002 0.000 0.997 91 G CA 0.611 45.712 45.100 0.002 0.000 0.621 91 G HN 0.641 nan 8.290 nan 0.000 0.534 92 L N 1.576 122.793 121.223 -0.010 0.000 2.281 92 L HA 0.751 5.172 4.340 0.134 0.000 0.285 92 L C 0.495 177.339 176.870 -0.044 0.000 1.074 92 L CA 0.166 54.991 54.840 -0.025 0.000 0.817 92 L CB 0.956 42.994 42.059 -0.035 0.000 1.168 92 L HN 0.761 nan 8.230 nan 0.000 0.434 93 A N 6.875 129.690 122.820 -0.008 0.000 2.258 93 A HA 0.637 5.038 4.320 0.134 0.000 0.316 93 A C -0.643 176.903 177.584 -0.064 0.000 1.279 93 A CA -0.645 51.395 52.037 0.005 0.000 0.876 93 A CB 0.234 19.356 19.000 0.203 0.000 1.170 93 A HN 0.569 nan 8.150 nan 0.000 0.520 94 I N 4.338 124.815 120.570 -0.156 0.000 2.325 94 I HA 0.175 4.425 4.170 0.134 0.000 0.291 94 I C 0.587 176.624 176.117 -0.134 0.000 1.019 94 I CA 0.194 61.391 61.300 -0.171 0.000 1.302 94 I CB 0.685 38.516 38.000 -0.282 0.000 1.401 94 I HN 0.698 nan 8.210 nan 0.000 0.485 95 L N 4.246 125.414 121.223 -0.091 0.000 2.500 95 L HA 0.249 4.669 4.340 0.134 0.000 0.219 95 L C 0.750 177.579 176.870 -0.068 0.000 1.057 95 L CA 0.162 54.956 54.840 -0.077 0.000 0.854 95 L CB 0.052 42.094 42.059 -0.028 0.000 1.078 95 L HN 0.520 nan 8.230 nan 0.000 0.480 96 E N 1.125 121.286 120.200 -0.064 0.000 2.283 96 E HA 0.103 4.533 4.350 0.134 0.000 0.278 96 E C 0.088 176.644 176.600 -0.073 0.000 1.027 96 E CA -0.419 55.942 56.400 -0.064 0.000 0.843 96 E CB 0.939 30.609 29.700 -0.050 0.000 1.062 96 E HN 0.119 nan 8.360 nan 0.000 0.401 97 N N 2.478 121.134 118.700 -0.074 0.000 2.104 97 N HA -0.227 4.593 4.740 0.134 0.000 0.190 97 N C 1.484 176.992 175.510 -0.004 0.000 1.024 97 N CA 1.168 54.220 53.050 0.003 0.000 0.853 97 N CB -0.043 38.406 38.487 -0.063 0.000 1.008 97 N HN 0.590 nan 8.380 nan 0.000 0.424 98 E N 0.983 121.180 120.200 -0.006 0.000 2.160 98 E HA -0.139 4.291 4.350 0.134 0.000 0.195 98 E C 1.373 177.937 176.600 -0.061 0.000 0.991 98 E CA 1.051 57.453 56.400 0.003 0.000 0.810 98 E CB 0.168 29.875 29.700 0.012 0.000 0.742 98 E HN 0.367 nan 8.360 nan 0.000 0.466 99 K N -0.027 120.327 120.400 -0.077 0.000 2.167 99 K HA -0.034 4.366 4.320 0.134 0.000 0.203 99 K C 2.160 178.682 176.600 -0.130 0.000 1.052 99 K CA 0.812 57.046 56.287 -0.089 0.000 0.956 99 K CB 0.026 32.486 32.500 -0.067 0.000 0.735 99 K HN 0.210 nan 8.250 nan 0.000 0.451 100 I N 1.719 122.171 120.570 -0.197 0.000 2.163 100 I HA -0.285 3.965 4.170 0.134 0.000 0.243 100 I C 2.268 178.163 176.117 -0.370 0.000 1.085 100 I CA 1.465 62.584 61.300 -0.302 0.000 1.347 100 I CB -0.325 37.412 38.000 -0.437 0.000 1.044 100 I HN 0.221 nan 8.210 nan 0.000 0.408 101 E N 0.571 120.516 120.200 -0.424 0.000 2.038 101 E HA -0.294 4.136 4.350 0.134 0.000 0.195 101 E C 2.336 178.639 176.600 -0.494 0.000 1.000 101 E CA 1.396 57.580 56.400 -0.361 0.000 0.803 101 E CB -0.197 29.438 29.700 -0.109 0.000 0.750 101 E HN 0.338 nan 8.360 nan 0.000 0.448 102 R N 0.021 120.322 120.500 -0.332 0.000 2.091 102 R HA -0.190 4.231 4.340 0.134 0.000 0.238 102 R C 2.587 178.696 176.300 -0.319 0.000 1.136 102 R CA 1.564 57.470 56.100 -0.323 0.000 0.959 102 R CB -0.241 29.954 30.300 -0.175 0.000 0.856 102 R HN 0.314 nan 8.270 nan 0.000 0.437 103 H N 0.291 119.181 119.070 -0.300 0.000 2.353 103 H HA -0.091 4.545 4.556 0.134 0.000 0.300 103 H C 2.032 177.197 175.328 -0.272 0.000 1.090 103 H CA 1.998 57.901 56.048 -0.242 0.000 1.327 103 H CB 0.010 29.662 29.762 -0.183 0.000 1.383 103 H HN 0.219 nan 8.280 nan 0.000 0.508 104 I N 0.504 120.948 120.570 -0.210 0.000 2.179 104 I HA -0.323 3.927 4.170 0.134 0.000 0.242 104 I C 3.017 178.905 176.117 -0.382 0.000 1.088 104 I CA 1.408 62.588 61.300 -0.199 0.000 1.357 104 I CB -0.296 37.673 38.000 -0.051 0.000 1.051 104 I HN 0.292 nan 8.210 nan 0.000 0.409 105 M N 0.872 120.025 119.600 -0.746 0.000 2.086 105 M HA -0.235 4.325 4.480 0.134 0.000 0.261 105 M C 2.114 177.874 176.300 -0.900 0.000 1.067 105 M CA 1.991 56.750 55.300 -0.902 0.000 1.116 105 M CB -0.012 31.884 32.600 -1.173 0.000 1.348 105 M HN 0.005 nan 8.290 nan 0.000 0.407 106 K N -0.456 119.524 120.400 -0.700 0.000 2.202 106 K HA 0.071 4.472 4.320 0.134 0.000 0.201 106 K C 1.113 177.518 176.600 -0.325 0.000 1.051 106 K CA 1.435 57.391 56.287 -0.551 0.000 0.977 106 K CB 0.078 32.386 32.500 -0.320 0.000 0.792 106 K HN 0.490 nan 8.250 nan 0.000 0.469 107 N N -0.193 118.246 118.700 -0.435 0.000 2.294 107 N HA 0.172 4.993 4.740 0.134 0.000 0.186 107 N C -0.305 175.030 175.510 -0.291 0.000 1.107 107 N CA -0.056 52.744 53.050 -0.416 0.000 0.884 107 N CB 0.879 38.900 38.487 -0.776 0.000 1.030 107 N HN -0.049 nan 8.380 nan 0.000 0.482 108 I N 2.611 123.033 120.570 -0.247 0.000 2.336 108 I HA 0.271 4.522 4.170 0.134 0.000 0.292 108 I C -2.192 173.901 176.117 -0.040 0.000 0.991 108 I CA -2.468 58.772 61.300 -0.100 0.000 1.227 108 I CB 1.317 39.291 38.000 -0.043 0.000 1.366 108 I HN -0.212 nan 8.210 nan 0.000 0.466 109 P HA 0.017 nan 4.420 nan 0.000 0.264 109 P C 0.794 178.117 177.300 0.039 0.000 1.183 109 P CA 0.686 63.803 63.100 0.029 0.000 0.763 109 P CB 0.709 32.424 31.700 0.026 0.000 0.807 110 G N 2.511 111.351 108.800 0.066 0.000 2.234 110 G HA2 -0.259 3.782 3.960 0.134 0.000 0.235 110 G HA3 -0.259 3.782 3.960 0.134 0.000 0.235 110 G C 1.225 176.182 174.900 0.095 0.000 0.997 110 G CA 0.336 45.479 45.100 0.072 0.000 0.623 110 G HN 0.730 nan 8.290 nan 0.000 0.514 111 G N -0.122 108.721 108.800 0.072 0.000 2.418 111 G HA2 -0.017 4.024 3.960 0.134 0.000 0.217 111 G HA3 -0.017 4.024 3.960 0.134 0.000 0.217 111 G C 1.389 176.340 174.900 0.084 0.000 1.158 111 G CA 1.694 46.827 45.100 0.054 0.000 0.771 111 G HN 0.506 nan 8.290 nan 0.000 0.545 112 Y N 1.662 122.001 120.300 0.066 0.000 2.181 112 Y HA -0.104 4.527 4.550 0.134 0.000 0.288 112 Y C 2.834 178.789 175.900 0.092 0.000 1.146 112 Y CA 1.490 59.631 58.100 0.069 0.000 1.164 112 Y CB -0.086 38.388 38.460 0.024 0.000 0.982 112 Y HN 0.157 nan 8.280 nan 0.000 0.515 113 N N -0.249 118.590 118.700 0.230 0.000 2.309 113 N HA -0.140 4.680 4.740 0.134 0.000 0.182 113 N C 1.801 177.367 175.510 0.093 0.000 1.018 113 N CA 0.948 54.082 53.050 0.140 0.000 0.876 113 N CB -0.428 38.118 38.487 0.098 0.000 0.972 113 N HN 0.311 nan 8.380 nan 0.000 0.434 114 L N -0.186 121.093 121.223 0.094 0.000 2.131 114 L HA 0.142 4.562 4.340 0.134 0.000 0.206 114 L C 0.177 176.929 176.870 -0.197 0.000 1.087 114 L CA 0.999 55.815 54.840 -0.040 0.000 0.767 114 L CB -0.276 41.771 42.059 -0.020 0.000 0.917 114 L HN -0.118 nan 8.230 nan 0.000 0.441 115 F N 0.281 120.170 119.950 -0.102 0.000 2.640 115 F HA 0.216 4.828 4.527 0.141 0.000 0.354 115 F C 0.452 176.211 175.800 -0.069 0.000 1.213 115 F CA -0.601 57.303 58.000 -0.159 0.000 1.314 115 F CB -0.705 38.189 39.000 -0.177 0.000 1.679 115 F HN -0.322 nan 8.300 nan 0.000 0.622 116 V N 1.903 121.825 119.914 0.013 0.000 2.788 116 V HA -0.108 4.093 4.120 0.134 0.000 0.307 116 V C 0.517 176.736 176.094 0.209 0.000 1.069 116 V CA -0.313 62.062 62.300 0.124 0.000 1.173 116 V CB 0.330 32.243 31.823 0.150 0.000 0.925 116 V HN 0.359 nan 8.190 nan 0.000 0.492 117 Q N 3.904 123.833 119.800 0.215 0.000 2.337 117 Q HA 0.339 4.760 4.340 0.134 0.000 0.255 117 Q C -0.581 175.561 176.000 0.236 0.000 0.997 117 Q CA -0.051 55.893 55.803 0.234 0.000 0.925 117 Q CB 1.073 29.911 28.738 0.167 0.000 1.212 117 Q HN 0.715 nan 8.270 nan 0.000 0.436 118 D N 2.566 123.142 120.400 0.294 0.000 2.411 118 D HA 0.100 4.821 4.640 0.134 0.000 0.239 118 D C 0.308 176.604 176.300 -0.007 0.000 1.307 118 D CA -0.236 53.844 54.000 0.134 0.000 0.930 118 D CB 0.643 41.519 40.800 0.127 0.000 1.395 118 D HN 0.238 nan 8.370 nan 0.000 0.536 119 K N 0.997 121.412 120.400 0.024 0.000 2.147 119 K HA -0.155 4.246 4.320 0.134 0.000 0.205 119 K C 1.535 178.081 176.600 -0.089 0.000 1.049 119 K CA 0.780 57.060 56.287 -0.012 0.000 0.936 119 K CB 0.453 32.968 32.500 0.024 0.000 0.722 119 K HN 0.448 nan 8.250 nan 0.000 0.446 120 E N 0.865 121.017 120.200 -0.079 0.000 2.058 120 E HA -0.191 4.240 4.350 0.134 0.000 0.194 120 E C 1.893 178.372 176.600 -0.202 0.000 0.997 120 E CA 1.393 57.742 56.400 -0.085 0.000 0.801 120 E CB 0.138 29.830 29.700 -0.013 0.000 0.746 120 E HN 0.007 nan 8.360 nan 0.000 0.450 121 V N 1.033 120.743 119.914 -0.340 0.000 2.358 121 V HA -0.239 3.961 4.120 0.134 0.000 0.246 121 V C 2.423 178.092 176.094 -0.707 0.000 1.047 121 V CA 1.667 63.606 62.300 -0.601 0.000 1.035 121 V CB -0.844 30.545 31.823 -0.723 0.000 0.658 121 V HN 0.469 nan 8.190 nan 0.000 0.452 122 A N -0.056 122.293 122.820 -0.784 0.000 1.892 122 A HA -0.285 4.116 4.320 0.134 0.000 0.218 122 A C 2.401 179.879 177.584 -0.177 0.000 1.188 122 A CA 2.829 54.629 52.037 -0.395 0.000 0.631 122 A CB -1.090 17.855 19.000 -0.092 0.000 0.822 122 A HN 0.502 nan 8.150 nan 0.000 0.447 123 T N -0.222 114.241 114.554 -0.151 0.000 2.857 123 T HA -0.076 4.355 4.350 0.134 0.000 0.266 123 T C 1.821 176.466 174.700 -0.091 0.000 1.048 123 T CA 1.250 63.300 62.100 -0.083 0.000 1.139 123 T CB -0.356 68.470 68.868 -0.070 0.000 0.874 123 T HN 0.349 nan 8.240 nan 0.000 0.455 124 L N 2.110 123.246 121.223 -0.146 0.000 2.013 124 L HA -0.065 4.355 4.340 0.134 0.000 0.212 124 L C 2.029 178.901 176.870 0.003 0.000 1.073 124 L CA 1.801 56.563 54.840 -0.131 0.000 0.753 124 L CB -0.480 41.422 42.059 -0.261 0.000 0.890 124 L HN 0.495 nan 8.230 nan 0.000 0.432 125 I N -3.428 117.118 120.570 -0.039 0.000 3.860 125 I HA 0.133 4.384 4.170 0.134 0.000 0.319 125 I C 0.943 177.120 176.117 0.100 0.000 1.279 125 I CA -0.248 61.075 61.300 0.039 0.000 1.220 125 I CB -0.557 37.403 38.000 -0.066 0.000 1.027 125 I HN 0.192 nan 8.210 nan 0.000 0.428 126 E N 2.659 122.914 120.200 0.091 0.000 2.452 126 E HA -0.107 4.323 4.350 0.134 0.000 0.261 126 E C 0.011 176.714 176.600 0.171 0.000 0.987 126 E CA 0.660 57.120 56.400 0.099 0.000 0.926 126 E CB 0.049 29.785 29.700 0.060 0.000 0.934 126 E HN 0.568 nan 8.360 nan 0.000 0.452 127 N N 1.483 120.262 118.700 0.132 0.000 2.828 127 N HA -0.267 4.554 4.740 0.134 0.000 0.248 127 N C 0.584 176.176 175.510 0.137 0.000 1.044 127 N CA 0.408 53.538 53.050 0.133 0.000 0.851 127 N CB -0.795 37.761 38.487 0.114 0.000 1.136 127 N HN 0.440 nan 8.380 nan 0.000 0.572 128 L N -0.031 121.223 121.223 0.051 0.000 2.046 128 L HA -0.088 4.332 4.340 0.134 0.000 0.208 128 L C 1.967 178.807 176.870 -0.051 0.000 1.077 128 L CA 1.884 56.602 54.840 -0.203 0.000 0.747 128 L CB -0.609 41.191 42.059 -0.431 0.000 0.896 128 L HN 0.354 nan 8.230 nan 0.000 0.432 129 Y N -0.805 119.428 120.300 -0.112 0.000 2.181 129 Y HA -0.201 4.428 4.550 0.132 0.000 0.288 129 Y C 2.597 178.474 175.900 -0.039 0.000 1.146 129 Y CA 1.783 59.834 58.100 -0.083 0.000 1.164 129 Y CB -0.585 37.826 38.460 -0.081 0.000 0.982 129 Y HN 0.072 nan 8.280 nan 0.000 0.515 130 V N 0.600 120.465 119.914 -0.081 0.000 2.469 130 V HA -0.308 3.892 4.120 0.134 0.000 0.251 130 V C 2.105 178.088 176.094 -0.184 0.000 1.064 130 V CA 2.298 64.503 62.300 -0.159 0.000 1.066 130 V CB -0.391 31.411 31.823 -0.035 0.000 0.667 130 V HN 0.453 nan 8.190 nan 0.000 0.461 131 K N -0.513 119.809 120.400 -0.130 0.000 2.057 131 K HA -0.172 4.229 4.320 0.134 0.000 0.207 131 K C 2.016 178.487 176.600 -0.215 0.000 1.049 131 K CA 1.740 57.950 56.287 -0.129 0.000 0.931 131 K CB -0.367 32.095 32.500 -0.063 0.000 0.714 131 K HN 0.444 nan 8.250 nan 0.000 0.440 132 L N 2.039 123.098 121.223 -0.273 0.000 1.994 132 L HA -0.178 4.243 4.340 0.134 0.000 0.208 132 L C 1.837 178.488 176.870 -0.365 0.000 1.071 132 L CA 1.834 56.482 54.840 -0.319 0.000 0.745 132 L CB -0.322 41.586 42.059 -0.251 0.000 0.892 132 L HN -0.003 nan 8.230 nan 0.000 0.431 133 K N -0.502 119.612 120.400 -0.477 0.000 2.059 133 K HA -0.217 4.184 4.320 0.134 0.000 0.212 133 K C 2.094 178.559 176.600 -0.224 0.000 1.050 133 K CA 2.069 58.144 56.287 -0.354 0.000 0.927 133 K CB -0.516 31.769 32.500 -0.359 0.000 0.714 133 K HN 0.392 nan 8.250 nan 0.000 0.447 134 L N 0.273 121.381 121.223 -0.192 0.000 2.141 134 L HA -0.125 4.296 4.340 0.134 0.000 0.209 134 L C 2.511 179.304 176.870 -0.128 0.000 1.094 134 L CA 0.874 55.636 54.840 -0.131 0.000 0.763 134 L CB -0.261 41.735 42.059 -0.104 0.000 0.908 134 L HN 0.264 nan 8.230 nan 0.000 0.437 135 M N -0.633 118.867 119.600 -0.166 0.000 2.229 135 M HA -0.169 4.391 4.480 0.134 0.000 0.264 135 M C 2.084 178.308 176.300 -0.127 0.000 1.063 135 M CA 1.529 56.735 55.300 -0.155 0.000 1.114 135 M CB -0.085 32.370 32.600 -0.243 0.000 1.387 135 M HN 0.250 nan 8.290 nan 0.000 0.420 136 L N -0.944 120.177 121.223 -0.170 0.000 2.395 136 L HA -0.094 4.327 4.340 0.134 0.000 0.218 136 L C 2.258 179.050 176.870 -0.129 0.000 1.130 136 L CA 0.105 54.842 54.840 -0.172 0.000 0.826 136 L CB -0.554 41.304 42.059 -0.335 0.000 0.941 136 L HN 0.096 nan 8.230 nan 0.000 0.451 137 V N 0.596 120.448 119.914 -0.104 0.000 2.317 137 V HA -0.258 3.943 4.120 0.134 0.000 0.251 137 V C 0.916 176.991 176.094 -0.031 0.000 1.065 137 V CA 2.203 64.463 62.300 -0.067 0.000 1.049 137 V CB -0.817 30.973 31.823 -0.055 0.000 0.651 137 V HN 0.688 nan 8.190 nan 0.000 0.450 138 K N -1.658 118.732 120.400 -0.017 0.000 2.711 138 K HA 0.330 4.731 4.320 0.134 0.000 0.294 138 K C -0.932 175.680 176.600 0.019 0.000 1.037 138 K CA -0.949 55.347 56.287 0.014 0.000 0.858 138 K CB 1.071 33.579 32.500 0.013 0.000 1.521 138 K HN -0.168 nan 8.250 nan 0.000 0.386 139 K N 1.167 121.589 120.400 0.037 0.000 2.436 139 K HA 0.002 4.403 4.320 0.134 0.000 0.282 139 K C -1.181 175.437 176.600 0.029 0.000 1.044 139 K CA 0.559 56.871 56.287 0.042 0.000 1.028 139 K CB 0.232 32.761 32.500 0.048 0.000 0.919 139 K HN 0.593 nan 8.250 nan 0.000 0.474 140 D N 4.060 124.476 120.400 0.027 0.000 2.452 140 D HA 0.032 4.752 4.640 0.134 0.000 0.226 140 D C 0.213 176.530 176.300 0.028 0.000 1.366 140 D CA -0.254 53.758 54.000 0.019 0.000 0.986 140 D CB 1.126 41.926 40.800 0.001 0.000 1.420 140 D HN 0.477 nan 8.370 nan 0.000 0.583 141 E N 1.935 122.160 120.200 0.043 0.000 2.204 141 E HA -0.122 4.308 4.350 0.134 0.000 0.195 141 E C 1.670 178.299 176.600 0.049 0.000 0.990 141 E CA 0.955 57.392 56.400 0.061 0.000 0.821 141 E CB 0.128 29.864 29.700 0.060 0.000 0.750 141 E HN 0.606 nan 8.360 nan 0.000 0.477 142 A N 1.423 124.260 122.820 0.028 0.000 1.930 142 A HA -0.146 4.254 4.320 0.134 0.000 0.217 142 A C 2.043 179.631 177.584 0.006 0.000 1.175 142 A CA 1.116 53.164 52.037 0.019 0.000 0.627 142 A CB -0.101 18.906 19.000 0.011 0.000 0.815 142 A HN -0.020 nan 8.150 nan 0.000 0.443 143 K N 0.133 120.527 120.400 -0.009 0.000 2.103 143 K HA -0.047 4.354 4.320 0.134 0.000 0.204 143 K C 1.562 178.120 176.600 -0.071 0.000 1.052 143 K CA 1.083 57.344 56.287 -0.042 0.000 0.945 143 K CB -0.506 31.960 32.500 -0.056 0.000 0.722 143 K HN 0.414 nan 8.250 nan 0.000 0.443 144 N N 1.497 120.171 118.700 -0.043 0.000 2.084 144 N HA -0.118 4.703 4.740 0.134 0.000 0.190 144 N C 1.432 176.963 175.510 0.034 0.000 1.030 144 N CA 1.021 54.039 53.050 -0.054 0.000 0.849 144 N CB -0.380 38.205 38.487 0.164 0.000 1.012 144 N HN 0.249 nan 8.380 nan 0.000 0.423 145 N N 0.474 119.221 118.700 0.078 0.000 2.331 145 N HA -0.001 4.820 4.740 0.134 0.000 0.180 145 N C 1.470 177.015 175.510 0.059 0.000 1.019 145 N CA 0.721 53.831 53.050 0.099 0.000 0.881 145 N CB 0.030 38.570 38.487 0.088 0.000 0.972 145 N HN 0.220 nan 8.380 nan 0.000 0.435 146 A N 1.359 124.190 122.820 0.018 0.000 1.898 146 A HA -0.103 4.297 4.320 0.134 0.000 0.216 146 A C 2.231 179.824 177.584 0.016 0.000 1.181 146 A CA 0.842 52.885 52.037 0.010 0.000 0.620 146 A CB -0.612 18.382 19.000 -0.010 0.000 0.819 146 A HN 0.222 nan 8.150 nan 0.000 0.442 147 L N -0.783 120.413 121.223 -0.045 0.000 2.046 147 L HA -0.100 4.320 4.340 0.134 0.000 0.208 147 L C 2.200 179.088 176.870 0.031 0.000 1.077 147 L CA 1.889 56.687 54.840 -0.071 0.000 0.747 147 L CB -0.539 41.344 42.059 -0.293 0.000 0.896 147 L HN 0.326 nan 8.230 nan 0.000 0.432 148 L N -0.882 120.400 121.223 0.099 0.000 2.083 148 L HA -0.167 4.254 4.340 0.134 0.000 0.209 148 L C 2.479 179.426 176.870 0.129 0.000 1.083 148 L CA 2.032 56.990 54.840 0.198 0.000 0.752 148 L CB -0.967 41.249 42.059 0.261 0.000 0.899 148 L HN 0.329 nan 8.230 nan 0.000 0.433 149 S N -1.570 114.192 115.700 0.103 0.000 2.383 149 S HA -0.271 4.279 4.470 0.134 0.000 0.229 149 S C 1.918 176.571 174.600 0.088 0.000 1.030 149 S CA 1.498 59.744 58.200 0.077 0.000 1.002 149 S CB -0.630 62.596 63.200 0.043 0.000 0.829 149 S HN 0.726 nan 8.310 nan 0.000 0.467 150 H N 0.777 119.841 119.070 -0.009 0.000 2.357 150 H HA 0.081 4.718 4.556 0.135 0.000 0.301 150 H C 1.943 177.247 175.328 -0.040 0.000 1.082 150 H CA 1.180 57.210 56.048 -0.030 0.000 1.342 150 H CB -0.064 29.674 29.762 -0.041 0.000 1.389 150 H HN 0.235 nan 8.280 nan 0.000 0.511 151 L N 0.095 121.390 121.223 0.120 0.000 2.131 151 L HA -0.156 4.264 4.340 0.134 0.000 0.210 151 L C 2.688 179.560 176.870 0.004 0.000 1.092 151 L CA 0.986 55.831 54.840 0.008 0.000 0.759 151 L CB -0.285 41.767 42.059 -0.012 0.000 0.903 151 L HN 0.215 nan 8.230 nan 0.000 0.435 152 R N 0.878 121.402 120.500 0.040 0.000 2.081 152 R HA -0.148 4.272 4.340 0.134 0.000 0.235 152 R C 2.213 178.531 176.300 0.029 0.000 1.131 152 R CA 1.447 57.567 56.100 0.034 0.000 0.960 152 R CB -0.199 30.139 30.300 0.065 0.000 0.856 152 R HN 0.088 nan 8.270 nan 0.000 0.436 153 K N 0.490 120.912 120.400 0.037 0.000 2.032 153 K HA -0.106 4.295 4.320 0.134 0.000 0.209 153 K C 2.191 178.807 176.600 0.027 0.000 1.048 153 K CA 1.805 58.106 56.287 0.025 0.000 0.927 153 K CB -0.585 31.912 32.500 -0.004 0.000 0.712 153 K HN 0.327 nan 8.250 nan 0.000 0.441 154 I N 1.840 122.419 120.570 0.015 0.000 2.226 154 I HA -0.275 3.976 4.170 0.134 0.000 0.245 154 I C 2.490 178.577 176.117 -0.050 0.000 1.100 154 I CA 1.074 62.340 61.300 -0.056 0.000 1.374 154 I CB -0.438 37.487 38.000 -0.124 0.000 1.057 154 I HN 0.284 nan 8.210 nan 0.000 0.413 155 N N 1.136 119.804 118.700 -0.053 0.000 2.061 155 N HA -0.240 4.580 4.740 0.134 0.000 0.193 155 N C 1.378 176.888 175.510 -0.001 0.000 1.030 155 N CA 2.107 55.130 53.050 -0.045 0.000 0.856 155 N CB -0.084 38.377 38.487 -0.043 0.000 1.023 155 N HN 0.281 nan 8.380 nan 0.000 0.424 156 D N -0.383 120.028 120.400 0.019 0.000 2.149 156 D HA -0.121 4.599 4.640 0.134 0.000 0.201 156 D C 1.831 178.145 176.300 0.023 0.000 0.972 156 D CA 0.551 54.564 54.000 0.022 0.000 0.835 156 D CB -0.710 40.105 40.800 0.026 0.000 0.966 156 D HN 0.427 nan 8.370 nan 0.000 0.476 157 H N 1.166 120.207 119.070 -0.049 0.000 2.265 157 H HA -0.130 4.501 4.556 0.126 0.000 0.293 157 H C 2.228 177.521 175.328 -0.058 0.000 1.089 157 H CA 1.330 57.343 56.048 -0.058 0.000 1.244 157 H CB -0.468 29.245 29.762 -0.080 0.000 1.355 157 H HN 0.118 nan 8.280 nan 0.000 0.485 158 L N -0.040 121.222 121.223 0.065 0.000 2.043 158 L HA -0.206 4.215 4.340 0.134 0.000 0.212 158 L C 3.139 179.984 176.870 -0.041 0.000 1.075 158 L CA 1.554 56.398 54.840 0.007 0.000 0.752 158 L CB -0.587 41.464 42.059 -0.013 0.000 0.891 158 L HN 0.260 nan 8.230 nan 0.000 0.432 159 S N -0.574 115.108 115.700 -0.029 0.000 2.368 159 S HA -0.178 4.372 4.470 0.134 0.000 0.225 159 S C 2.090 176.661 174.600 -0.049 0.000 1.030 159 S CA 1.260 59.448 58.200 -0.021 0.000 0.999 159 S CB -0.096 63.102 63.200 -0.003 0.000 0.844 159 S HN 0.443 nan 8.310 nan 0.000 0.459 160 A N 1.891 124.660 122.820 -0.084 0.000 1.930 160 A HA 0.021 4.422 4.320 0.134 0.000 0.217 160 A C 2.267 179.775 177.584 -0.126 0.000 1.175 160 A CA 0.925 52.902 52.037 -0.100 0.000 0.627 160 A CB -0.433 18.497 19.000 -0.116 0.000 0.815 160 A HN 0.479 nan 8.150 nan 0.000 0.443 161 R N -1.119 119.264 120.500 -0.195 0.000 2.153 161 R HA -0.045 4.376 4.340 0.134 0.000 0.218 161 R C 0.367 176.619 176.300 -0.080 0.000 1.072 161 R CA 0.708 56.706 56.100 -0.169 0.000 0.990 161 R CB -0.904 29.236 30.300 -0.266 0.000 0.889 161 R HN 0.583 nan 8.270 nan 0.000 0.452 162 N N 1.309 119.975 118.700 -0.058 0.000 2.707 162 N HA -0.149 4.671 4.740 0.134 0.000 0.253 162 N C -1.034 174.464 175.510 -0.019 0.000 0.998 162 N CA 1.142 54.177 53.050 -0.025 0.000 0.751 162 N CB -0.604 37.870 38.487 -0.020 0.000 0.920 162 N HN 0.446 nan 8.380 nan 0.000 0.539 163 T N -4.227 110.319 114.554 -0.013 0.000 2.950 163 T HA 0.432 4.862 4.350 0.134 0.000 0.288 163 T C 1.110 175.784 174.700 -0.042 0.000 1.035 163 T CA -0.766 61.328 62.100 -0.010 0.000 1.028 163 T CB 2.057 70.946 68.868 0.034 0.000 1.109 163 T HN 0.258 nan 8.240 nan 0.000 0.514 164 R N -0.576 119.822 120.500 -0.172 0.000 2.075 164 R HA 0.114 4.534 4.340 0.134 0.000 0.232 164 R C -0.294 175.704 176.300 -0.504 0.000 1.126 164 R CA 1.089 56.889 56.100 -0.500 0.000 0.963 164 R CB -0.046 29.680 30.300 -0.956 0.000 0.858 164 R HN 0.600 nan 8.270 nan 0.000 0.435 165 F N -1.381 118.666 119.950 0.162 0.000 2.746 165 F HA 0.261 4.882 4.527 0.157 0.000 0.378 165 F C 1.238 177.189 175.800 0.251 0.000 1.165 165 F CA -0.982 57.196 58.000 0.297 0.000 1.089 165 F CB 0.387 39.493 39.000 0.177 0.000 1.439 165 F HN -0.287 nan 8.300 nan 0.000 0.516 166 L N -0.077 121.432 121.223 0.476 0.000 2.083 166 L HA -0.128 4.293 4.340 0.134 0.000 0.209 166 L C 1.789 178.844 176.870 0.308 0.000 1.083 166 L CA 1.908 56.906 54.840 0.263 0.000 0.752 166 L CB -0.584 41.542 42.059 0.111 0.000 0.899 166 L HN 0.839 nan 8.230 nan 0.000 0.433 167 T N -4.311 110.409 114.554 0.277 0.000 3.084 167 T HA 0.565 4.996 4.350 0.134 0.000 0.270 167 T C 0.456 175.265 174.700 0.181 0.000 1.008 167 T CA 0.114 62.349 62.100 0.224 0.000 0.900 167 T CB 0.806 69.811 68.868 0.228 0.000 1.084 167 T HN 0.386 nan 8.240 nan 0.000 0.538 168 G N 0.652 109.572 108.800 0.200 0.000 2.368 168 G HA2 0.195 4.236 3.960 0.134 0.000 0.269 168 G HA3 0.195 4.236 3.960 0.134 0.000 0.269 168 G C -1.268 173.753 174.900 0.202 0.000 1.291 168 G CA -0.150 45.044 45.100 0.158 0.000 0.903 168 G HN 0.021 nan 8.290 nan 0.000 0.483 169 D N 0.387 120.884 120.400 0.161 0.000 2.340 169 D HA 0.193 4.914 4.640 0.134 0.000 0.220 169 D C 0.702 177.228 176.300 0.377 0.000 1.039 169 D CA 0.943 55.044 54.000 0.169 0.000 0.866 169 D CB 0.526 41.357 40.800 0.051 0.000 0.913 169 D HN 0.235 nan 8.370 nan 0.000 0.523 170 T N 1.412 116.161 114.554 0.326 0.000 2.859 170 T HA 0.264 4.694 4.350 0.134 0.000 0.281 170 T C 0.561 175.274 174.700 0.022 0.000 1.005 170 T CA -0.726 61.489 62.100 0.191 0.000 1.025 170 T CB 1.838 70.759 68.868 0.087 0.000 0.977 170 T HN -0.186 nan 8.240 nan 0.000 0.458 171 M N 2.624 122.004 119.600 -0.366 0.000 2.248 171 M HA 0.172 4.732 4.480 0.134 0.000 0.345 171 M C 0.610 176.777 176.300 -0.221 0.000 1.243 171 M CA -0.040 54.946 55.300 -0.523 0.000 1.090 171 M CB -0.623 31.626 32.600 -0.585 0.000 1.683 171 M HN 0.911 nan 8.290 nan 0.000 0.450 172 C N 1.914 121.111 119.300 -0.172 0.000 3.119 172 C HA 0.565 5.106 4.460 0.134 0.000 0.359 172 C C 2.130 176.929 174.990 -0.318 0.000 1.486 172 C CA -0.407 58.493 59.018 -0.197 0.000 1.556 172 C CB 0.728 28.409 27.740 -0.099 0.000 2.063 172 C HN 1.049 nan 8.230 nan 0.000 0.454 173 C N -0.603 118.334 119.300 -0.605 0.000 2.396 173 C HA -0.115 4.426 4.460 0.134 0.000 0.277 173 C C 2.169 176.868 174.990 -0.485 0.000 1.231 173 C CA 1.363 59.879 59.018 -0.838 0.000 1.775 173 C CB -2.207 24.551 27.740 -1.637 0.000 2.036 173 C HN 0.786 nan 8.230 nan 0.000 0.484 174 F N 1.970 121.817 119.950 -0.171 0.000 2.259 174 F HA 0.016 4.621 4.527 0.130 0.000 0.298 174 F C 2.392 178.157 175.800 -0.059 0.000 1.088 174 F CA 1.521 59.466 58.000 -0.091 0.000 1.358 174 F CB -0.810 38.152 39.000 -0.064 0.000 1.040 174 F HN 0.251 nan 8.300 nan 0.000 0.505 175 D N -0.334 120.134 120.400 0.114 0.000 2.117 175 D HA -0.160 4.561 4.640 0.134 0.000 0.197 175 D C 2.260 178.570 176.300 0.018 0.000 0.987 175 D CA 1.553 55.622 54.000 0.115 0.000 0.829 175 D CB -0.605 40.210 40.800 0.024 0.000 0.961 175 D HN 0.292 nan 8.370 nan 0.000 0.460 176 C N 0.909 120.169 119.300 -0.067 0.000 2.432 176 C HA -0.033 4.507 4.460 0.134 0.000 0.282 176 C C 2.528 177.467 174.990 -0.085 0.000 1.388 176 C CA 0.021 58.995 59.018 -0.074 0.000 1.777 176 C CB -0.794 26.890 27.740 -0.093 0.000 1.882 176 C HN 0.400 nan 8.230 nan 0.000 0.520 177 E N 0.513 120.672 120.200 -0.070 0.000 2.086 177 E HA -0.118 4.312 4.350 0.134 0.000 0.190 177 E C 2.055 178.601 176.600 -0.089 0.000 0.975 177 E CA 0.546 56.884 56.400 -0.105 0.000 0.813 177 E CB -0.061 29.622 29.700 -0.027 0.000 0.768 177 E HN 0.467 nan 8.360 nan 0.000 0.457 178 L N 0.688 121.908 121.223 -0.005 0.000 2.044 178 L HA -0.065 4.356 4.340 0.134 0.000 0.205 178 L C 2.202 179.085 176.870 0.022 0.000 1.075 178 L CA 1.621 56.463 54.840 0.003 0.000 0.747 178 L CB -0.322 41.766 42.059 0.048 0.000 0.903 178 L HN 0.210 nan 8.230 nan 0.000 0.435 179 M N -0.482 119.156 119.600 0.064 0.000 2.086 179 M HA -0.133 4.427 4.480 0.134 0.000 0.261 179 M C -0.243 176.140 176.300 0.137 0.000 1.067 179 M CA 2.036 57.364 55.300 0.046 0.000 1.116 179 M CB -1.478 31.102 32.600 -0.034 0.000 1.348 179 M HN 0.162 nan 8.290 nan 0.000 0.407 180 P HA -0.121 nan 4.420 nan 0.000 0.216 180 P C 1.033 178.301 177.300 -0.053 0.000 1.150 180 P CA 1.361 64.483 63.100 0.037 0.000 0.837 180 P CB -0.117 31.482 31.700 -0.169 0.000 0.786 181 R N -0.853 119.564 120.500 -0.138 0.000 2.092 181 R HA 0.012 4.432 4.340 0.134 0.000 0.231 181 R C 2.346 178.662 176.300 0.027 0.000 1.119 181 R CA 0.913 56.942 56.100 -0.118 0.000 0.970 181 R CB -0.962 29.260 30.300 -0.130 0.000 0.864 181 R HN 0.212 nan 8.270 nan 0.000 0.440 182 L N 0.335 121.570 121.223 0.019 0.000 2.083 182 L HA -0.222 4.198 4.340 0.134 0.000 0.209 182 L C 2.587 179.516 176.870 0.099 0.000 1.083 182 L CA 1.249 56.098 54.840 0.014 0.000 0.752 182 L CB -0.353 41.676 42.059 -0.049 0.000 0.899 182 L HN 0.190 nan 8.230 nan 0.000 0.433 183 Q N -0.434 119.481 119.800 0.191 0.000 2.079 183 Q HA -0.208 4.212 4.340 0.134 0.000 0.200 183 Q C 2.093 178.284 176.000 0.319 0.000 0.974 183 Q CA 1.701 57.691 55.803 0.311 0.000 0.840 183 Q CB -0.054 28.976 28.738 0.488 0.000 0.898 183 Q HN 0.455 nan 8.270 nan 0.000 0.430 184 H N -0.518 118.638 119.070 0.144 0.000 2.389 184 H HA -0.011 4.624 4.556 0.131 0.000 0.299 184 H C 1.759 177.163 175.328 0.128 0.000 1.081 184 H CA 1.564 57.718 56.048 0.176 0.000 1.345 184 H CB -0.137 29.769 29.762 0.239 0.000 1.393 184 H HN 0.256 nan 8.280 nan 0.000 0.520 185 I N 0.250 120.958 120.570 0.231 0.000 2.127 185 I HA -0.327 3.923 4.170 0.134 0.000 0.241 185 I C 2.440 178.684 176.117 0.211 0.000 1.075 185 I CA 1.421 62.809 61.300 0.147 0.000 1.334 185 I CB -0.202 37.854 38.000 0.094 0.000 1.040 185 I HN 0.220 nan 8.210 nan 0.000 0.405 186 R N 0.046 120.665 120.500 0.199 0.000 2.070 186 R HA -0.130 4.291 4.340 0.134 0.000 0.233 186 R C 2.284 178.712 176.300 0.213 0.000 1.137 186 R CA 1.585 57.809 56.100 0.207 0.000 0.945 186 R CB -0.593 29.815 30.300 0.180 0.000 0.845 186 R HN 0.230 nan 8.270 nan 0.000 0.430 187 V N 0.679 120.707 119.914 0.190 0.000 2.283 187 V HA -0.162 4.038 4.120 0.134 0.000 0.243 187 V C 2.378 178.584 176.094 0.187 0.000 1.039 187 V CA 1.987 64.384 62.300 0.161 0.000 1.016 187 V CB -0.597 31.287 31.823 0.102 0.000 0.650 187 V HN 0.413 nan 8.190 nan 0.000 0.449 188 A N 0.328 123.265 122.820 0.196 0.000 1.898 188 A HA 0.066 4.467 4.320 0.134 0.000 0.214 188 A C 2.397 180.182 177.584 0.333 0.000 1.183 188 A CA 1.504 53.719 52.037 0.296 0.000 0.622 188 A CB -1.219 17.807 19.000 0.043 0.000 0.824 188 A HN 0.500 nan 8.150 nan 0.000 0.444 189 G N 0.135 109.067 108.800 0.220 0.000 2.529 189 G HA2 -0.356 3.685 3.960 0.134 0.000 0.219 189 G HA3 -0.356 3.685 3.960 0.134 0.000 0.219 189 G C 1.700 176.788 174.900 0.314 0.000 1.177 189 G CA 1.439 46.698 45.100 0.264 0.000 0.773 189 G HN 0.562 nan 8.290 nan 0.000 0.573 190 K N -0.854 119.711 120.400 0.276 0.000 2.031 190 K HA -0.094 4.307 4.320 0.134 0.000 0.205 190 K C 2.245 178.931 176.600 0.143 0.000 1.049 190 K CA 1.077 57.488 56.287 0.206 0.000 0.939 190 K CB -0.359 32.258 32.500 0.195 0.000 0.717 190 K HN 0.362 nan 8.250 nan 0.000 0.438 191 Y N 0.360 120.660 120.300 -0.000 0.000 2.114 191 Y HA -0.237 4.392 4.550 0.132 0.000 0.284 191 Y C 1.735 177.483 175.900 -0.253 0.000 1.143 191 Y CA 2.009 59.994 58.100 -0.192 0.000 1.135 191 Y CB -0.270 37.959 38.460 -0.385 0.000 0.980 191 Y HN 0.015 nan 8.280 nan 0.000 0.499 192 F N -0.993 119.089 119.950 0.220 0.000 2.219 192 F HA -0.023 4.583 4.527 0.132 0.000 0.294 192 F C 1.877 177.696 175.800 0.032 0.000 1.086 192 F CA 1.545 59.618 58.000 0.123 0.000 1.330 192 F CB -0.356 38.733 39.000 0.147 0.000 1.047 192 F HN -0.001 nan 8.300 nan 0.000 0.495 193 V N -4.081 115.969 119.914 0.227 0.000 3.078 193 V HA 0.362 4.563 4.120 0.134 0.000 0.344 193 V C 0.007 176.192 176.094 0.151 0.000 1.409 193 V CA -0.193 62.202 62.300 0.158 0.000 1.146 193 V CB -0.175 31.733 31.823 0.142 0.000 1.126 193 V HN 0.261 nan 8.190 nan 0.000 0.513 194 D N 0.652 121.125 120.400 0.122 0.000 2.737 194 D HA -0.281 4.440 4.640 0.134 0.000 0.233 194 D C -0.408 175.990 176.300 0.163 0.000 1.155 194 D CA 0.842 54.906 54.000 0.107 0.000 0.667 194 D CB -1.370 39.462 40.800 0.054 0.000 1.060 194 D HN 0.743 nan 8.370 nan 0.000 0.427 195 F N 0.885 120.878 119.950 0.070 0.000 2.396 195 F HA 0.500 5.105 4.527 0.131 0.000 0.343 195 F C 0.527 176.385 175.800 0.097 0.000 1.104 195 F CA -0.140 57.904 58.000 0.074 0.000 1.161 195 F CB 0.864 39.901 39.000 0.062 0.000 1.146 195 F HN -0.045 nan 8.300 nan 0.000 0.522 196 E N 4.935 124.718 120.200 -0.695 0.000 2.317 196 E HA 0.407 4.838 4.350 0.134 0.000 0.270 196 E C -1.063 175.108 176.600 -0.715 0.000 0.885 196 E CA -0.909 55.225 56.400 -0.443 0.000 0.760 196 E CB 2.114 31.745 29.700 -0.114 0.000 1.227 196 E HN 0.535 nan 8.360 nan 0.000 0.434 197 I N 4.803 125.228 120.570 -0.241 0.000 2.436 197 I HA 0.165 4.415 4.170 0.134 0.000 0.289 197 I C -1.960 174.246 176.117 0.147 0.000 1.083 197 I CA -1.673 59.556 61.300 -0.119 0.000 1.372 197 I CB 0.219 38.094 38.000 -0.209 0.000 1.408 197 I HN 0.195 nan 8.210 nan 0.000 0.516 198 P HA 0.080 nan 4.420 nan 0.000 0.274 198 P C 0.743 178.157 177.300 0.190 0.000 1.237 198 P CA -0.340 62.800 63.100 0.066 0.000 0.793 198 P CB 0.542 32.236 31.700 -0.010 0.000 0.977 199 T N -2.315 112.336 114.554 0.162 0.000 3.035 199 T HA -0.162 4.269 4.350 0.134 0.000 0.268 199 T C 1.280 176.072 174.700 0.152 0.000 1.109 199 T CA 1.339 63.504 62.100 0.108 0.000 1.119 199 T CB -1.323 67.530 68.868 -0.024 0.000 0.900 199 T HN 0.628 nan 8.240 nan 0.000 0.503 200 H N 0.335 119.493 119.070 0.147 0.000 2.547 200 H HA 0.375 5.018 4.556 0.145 0.000 0.266 200 H C 0.855 176.261 175.328 0.130 0.000 0.988 200 H CA -0.222 55.891 56.048 0.108 0.000 1.147 200 H CB -0.665 29.136 29.762 0.065 0.000 1.365 200 H HN 0.304 nan 8.280 nan 0.000 0.589 201 L N 2.030 123.182 121.223 -0.119 0.000 2.583 201 L HA 0.129 4.550 4.340 0.134 0.000 0.239 201 L C 0.714 177.655 176.870 0.118 0.000 1.347 201 L CA -0.269 54.541 54.840 -0.051 0.000 1.246 201 L CB -0.019 41.926 42.059 -0.191 0.000 1.496 201 L HN 0.391 nan 8.230 nan 0.000 0.413 202 T N 0.323 114.959 114.554 0.135 0.000 2.720 202 T HA -0.246 4.184 4.350 0.134 0.000 0.268 202 T C 2.034 176.809 174.700 0.126 0.000 1.037 202 T CA 1.821 64.011 62.100 0.151 0.000 1.144 202 T CB 0.164 69.088 68.868 0.093 0.000 0.864 202 T HN 0.669 nan 8.240 nan 0.000 0.444 203 A N 0.808 123.670 122.820 0.071 0.000 1.929 203 A HA 0.085 4.486 4.320 0.134 0.000 0.216 203 A C 2.210 179.829 177.584 0.058 0.000 1.176 203 A CA 0.938 53.010 52.037 0.058 0.000 0.628 203 A CB -0.658 18.359 19.000 0.028 0.000 0.816 203 A HN 0.388 nan 8.150 nan 0.000 0.444 204 L N -1.649 119.567 121.223 -0.012 0.000 2.056 204 L HA -0.051 4.370 4.340 0.134 0.000 0.207 204 L C 2.128 178.951 176.870 -0.078 0.000 1.078 204 L CA 1.680 56.456 54.840 -0.106 0.000 0.749 204 L CB -0.671 41.234 42.059 -0.256 0.000 0.901 204 L HN 0.601 nan 8.230 nan 0.000 0.433 205 W N -0.245 121.065 121.300 0.016 0.000 2.402 205 W HA -0.116 4.531 4.660 -0.021 0.000 0.286 205 W C 2.862 179.389 176.519 0.014 0.000 1.221 205 W CA 1.126 58.477 57.345 0.010 0.000 1.257 205 W CB -0.064 29.386 29.460 -0.018 0.000 1.120 205 W HN 0.079 nan 8.180 nan 0.000 0.551 206 R N -0.557 120.078 120.500 0.226 0.000 2.092 206 R HA -0.237 4.184 4.340 0.134 0.000 0.231 206 R C 2.171 178.530 176.300 0.098 0.000 1.119 206 R CA 1.685 57.837 56.100 0.087 0.000 0.970 206 R CB -0.924 29.416 30.300 0.066 0.000 0.864 206 R HN 0.255 nan 8.270 nan 0.000 0.440 207 Y N 0.924 121.234 120.300 0.017 0.000 2.145 207 Y HA -0.194 4.392 4.550 0.061 0.000 0.286 207 Y C 2.087 177.940 175.900 -0.078 0.000 1.145 207 Y CA 2.080 60.185 58.100 0.008 0.000 1.148 207 Y CB -0.132 38.313 38.460 -0.026 0.000 0.981 207 Y HN 0.022 nan 8.280 nan 0.000 0.507 208 M N -1.648 117.923 119.600 -0.048 0.000 2.159 208 M HA -0.226 4.334 4.480 0.134 0.000 0.263 208 M C 2.016 178.136 176.300 -0.299 0.000 1.063 208 M CA 1.835 56.937 55.300 -0.330 0.000 1.110 208 M CB -0.691 31.791 32.600 -0.197 0.000 1.374 208 M HN 0.422 nan 8.290 nan 0.000 0.411 209 Y N 0.983 121.209 120.300 -0.122 0.000 2.097 209 Y HA -0.324 4.234 4.550 0.013 0.000 0.282 209 Y C 2.528 178.308 175.900 -0.201 0.000 1.152 209 Y CA 1.972 60.015 58.100 -0.096 0.000 1.136 209 Y CB -0.502 37.839 38.460 -0.198 0.000 0.975 209 Y HN 0.257 nan 8.280 nan 0.000 0.498 210 H N -0.203 118.808 119.070 -0.099 0.000 2.421 210 H HA -0.195 4.520 4.556 0.265 0.000 0.298 210 H C 2.369 177.525 175.328 -0.288 0.000 1.087 210 H CA 1.688 57.610 56.048 -0.211 0.000 1.330 210 H CB -0.766 28.867 29.762 -0.215 0.000 1.388 210 H HN 0.556 nan 8.280 nan 0.000 0.526 211 M N 0.288 119.633 119.600 -0.424 0.000 2.149 211 M HA -0.214 4.347 4.480 0.134 0.000 0.261 211 M C 1.243 177.123 176.300 -0.700 0.000 1.064 211 M CA 1.706 56.570 55.300 -0.726 0.000 1.102 211 M CB -0.198 31.670 32.600 -1.220 0.000 1.369 211 M HN 0.040 nan 8.290 nan 0.000 0.408 212 Y N 0.831 120.892 120.300 -0.399 0.000 2.516 212 Y HA 0.015 4.645 4.550 0.133 0.000 0.291 212 Y C 2.051 177.863 175.900 -0.147 0.000 1.131 212 Y CA 0.879 58.843 58.100 -0.226 0.000 1.281 212 Y CB -0.541 37.806 38.460 -0.188 0.000 1.013 212 Y HN 0.455 nan 8.280 nan 0.000 0.554 213 Q N -0.448 119.314 119.800 -0.063 0.000 2.403 213 Q HA 0.058 4.479 4.340 0.134 0.000 0.203 213 Q C -0.151 175.855 176.000 0.010 0.000 0.932 213 Q CA -0.033 55.743 55.803 -0.044 0.000 0.945 213 Q CB 0.268 28.963 28.738 -0.071 0.000 1.045 213 Q HN 0.217 nan 8.270 nan 0.000 0.511 214 L N 1.335 122.568 121.223 0.017 0.000 2.265 214 L HA 0.120 4.540 4.340 0.134 0.000 0.288 214 L C 0.386 177.252 176.870 -0.007 0.000 1.058 214 L CA 0.079 54.933 54.840 0.023 0.000 0.809 214 L CB 0.982 43.044 42.059 0.004 0.000 1.179 214 L HN -0.081 nan 8.230 nan 0.000 0.429 215 D N 3.269 123.646 120.400 -0.039 0.000 2.149 215 D HA -0.189 4.532 4.640 0.134 0.000 0.198 215 D C 1.840 177.846 176.300 -0.492 0.000 0.990 215 D CA 1.654 55.559 54.000 -0.159 0.000 0.839 215 D CB 0.180 40.976 40.800 -0.007 0.000 0.948 215 D HN 0.759 nan 8.370 nan 0.000 0.460 216 A N 0.218 122.778 122.820 -0.435 0.000 1.933 216 A HA -0.172 4.228 4.320 0.134 0.000 0.218 216 A C 2.090 179.402 177.584 -0.453 0.000 1.175 216 A CA 0.992 52.675 52.037 -0.590 0.000 0.628 216 A CB -0.864 18.062 19.000 -0.123 0.000 0.814 216 A HN 0.254 nan 8.150 nan 0.000 0.444 217 F N 1.566 121.298 119.950 -0.363 0.000 2.060 217 F HA -0.155 4.481 4.527 0.181 0.000 0.295 217 F C 2.844 178.453 175.800 -0.319 0.000 1.120 217 F CA 2.531 60.348 58.000 -0.306 0.000 1.205 217 F CB -0.665 38.199 39.000 -0.227 0.000 0.986 217 F HN 0.321 nan 8.300 nan 0.000 0.470 218 T N -1.875 112.575 114.554 -0.173 0.000 2.821 218 T HA -0.178 4.253 4.350 0.134 0.000 0.267 218 T C 1.795 176.222 174.700 -0.456 0.000 1.046 218 T CA 1.151 63.100 62.100 -0.252 0.000 1.139 218 T CB -0.521 68.291 68.868 -0.092 0.000 0.871 218 T HN 0.293 nan 8.240 nan 0.000 0.454 219 Q N 1.607 121.106 119.800 -0.502 0.000 2.226 219 Q HA -0.026 4.395 4.340 0.134 0.000 0.204 219 Q C 2.573 178.134 176.000 -0.731 0.000 0.975 219 Q CA 1.787 57.292 55.803 -0.496 0.000 0.866 219 Q CB -0.383 28.048 28.738 -0.512 0.000 0.915 219 Q HN 0.847 nan 8.270 nan 0.000 0.440 220 S N -1.873 113.193 115.700 -1.057 0.000 2.524 220 S HA 0.067 4.618 4.470 0.134 0.000 0.215 220 S C 0.827 174.956 174.600 -0.785 0.000 0.986 220 S CA -0.563 56.776 58.200 -1.434 0.000 0.911 220 S CB -0.066 62.174 63.200 -1.600 0.000 0.805 220 S HN 0.285 nan 8.310 nan 0.000 0.501 221 C N 5.319 124.186 119.300 -0.722 0.000 2.576 221 C HA 0.555 5.095 4.460 0.134 0.000 0.401 221 C C -2.226 172.678 174.990 -0.144 0.000 1.314 221 C CA -2.115 56.559 59.018 -0.573 0.000 1.855 221 C CB 0.045 27.322 27.740 -0.772 0.000 2.537 221 C HN 0.416 nan 8.230 nan 0.000 0.578 222 P HA 0.284 nan 4.420 nan 0.000 0.274 222 P C -0.529 176.829 177.300 0.097 0.000 1.237 222 P CA -0.023 63.104 63.100 0.044 0.000 0.793 222 P CB 0.570 32.248 31.700 -0.036 0.000 0.977 223 A N 1.871 124.655 122.820 -0.060 0.000 2.507 223 A HA 0.000 4.401 4.320 0.134 0.000 0.235 223 A C 1.177 178.555 177.584 -0.344 0.000 1.070 223 A CA 0.183 51.850 52.037 -0.616 0.000 0.768 223 A CB -0.561 18.059 19.000 -0.634 0.000 1.011 223 A HN 0.525 nan 8.150 nan 0.000 0.502 224 D N 0.627 120.804 120.400 -0.372 0.000 2.116 224 D HA -0.181 4.540 4.640 0.134 0.000 0.193 224 D C 1.881 178.070 176.300 -0.186 0.000 0.998 224 D CA 2.190 56.072 54.000 -0.197 0.000 0.836 224 D CB -0.208 40.500 40.800 -0.154 0.000 0.951 224 D HN 0.674 nan 8.370 nan 0.000 0.449 225 Q N 0.399 120.074 119.800 -0.209 0.000 2.181 225 Q HA -0.110 4.311 4.340 0.134 0.000 0.205 225 Q C 1.587 177.510 176.000 -0.128 0.000 0.980 225 Q CA 1.158 56.859 55.803 -0.169 0.000 0.862 225 Q CB -0.098 28.553 28.738 -0.145 0.000 0.905 225 Q HN 0.375 nan 8.270 nan 0.000 0.429 226 D N -0.331 119.997 120.400 -0.120 0.000 2.137 226 D HA -0.048 4.673 4.640 0.134 0.000 0.202 226 D C 1.880 178.140 176.300 -0.066 0.000 0.970 226 D CA 0.716 54.672 54.000 -0.073 0.000 0.837 226 D CB -0.011 40.749 40.800 -0.066 0.000 0.981 226 D HN 0.262 nan 8.370 nan 0.000 0.475 227 I N 1.180 121.678 120.570 -0.120 0.000 2.127 227 I HA -0.254 3.996 4.170 0.134 0.000 0.241 227 I C 2.504 178.681 176.117 0.101 0.000 1.075 227 I CA 0.887 62.102 61.300 -0.142 0.000 1.334 227 I CB -0.182 37.675 38.000 -0.239 0.000 1.040 227 I HN -0.064 nan 8.210 nan 0.000 0.405 228 I N 0.501 121.089 120.570 0.029 0.000 2.163 228 I HA -0.369 3.882 4.170 0.134 0.000 0.243 228 I C 2.475 178.676 176.117 0.140 0.000 1.085 228 I CA 1.727 63.047 61.300 0.032 0.000 1.347 228 I CB -0.708 37.001 38.000 -0.484 0.000 1.044 228 I HN 0.407 nan 8.210 nan 0.000 0.408 229 N N 0.337 119.052 118.700 0.025 0.000 2.104 229 N HA -0.295 4.526 4.740 0.134 0.000 0.190 229 N C 2.050 177.604 175.510 0.073 0.000 1.024 229 N CA 1.721 54.798 53.050 0.046 0.000 0.853 229 N CB -0.132 38.358 38.487 0.005 0.000 1.008 229 N HN 0.420 nan 8.380 nan 0.000 0.424 230 H N -0.473 118.554 119.070 -0.072 0.000 2.289 230 H HA -0.196 4.442 4.556 0.136 0.000 0.294 230 H C 1.479 176.637 175.328 -0.282 0.000 1.095 230 H CA 2.535 58.459 56.048 -0.208 0.000 1.256 230 H CB -0.328 29.240 29.762 -0.323 0.000 1.359 230 H HN 0.315 nan 8.280 nan 0.000 0.487 231 Y N 0.528 120.928 120.300 0.166 0.000 2.352 231 Y HA -0.068 4.562 4.550 0.134 0.000 0.292 231 Y C 2.565 178.427 175.900 -0.064 0.000 1.136 231 Y CA 1.010 59.094 58.100 -0.027 0.000 1.227 231 Y CB -0.102 38.242 38.460 -0.192 0.000 0.991 231 Y HN 0.169 nan 8.280 nan 0.000 0.545 232 K N 0.206 120.752 120.400 0.244 0.000 2.026 232 K HA -0.146 4.254 4.320 0.134 0.000 0.208 232 K C 1.895 178.541 176.600 0.077 0.000 1.048 232 K CA 1.485 57.905 56.287 0.223 0.000 0.929 232 K CB -0.430 32.208 32.500 0.229 0.000 0.713 232 K HN 0.318 nan 8.250 nan 0.000 0.439 233 L N 0.960 122.190 121.223 0.012 0.000 2.083 233 L HA -0.214 4.207 4.340 0.134 0.000 0.209 233 L C 2.486 179.320 176.870 -0.060 0.000 1.083 233 L CA 1.274 56.095 54.840 -0.032 0.000 0.752 233 L CB -0.633 41.384 42.059 -0.070 0.000 0.899 233 L HN 0.265 nan 8.230 nan 0.000 0.433 234 Q N 0.110 119.846 119.800 -0.107 0.000 2.181 234 Q HA -0.246 4.174 4.340 0.134 0.000 0.205 234 Q C 1.744 177.718 176.000 -0.042 0.000 0.980 234 Q CA 1.538 57.284 55.803 -0.095 0.000 0.862 234 Q CB -0.055 28.620 28.738 -0.105 0.000 0.905 234 Q HN 0.631 nan 8.270 nan 0.000 0.429 235 Q N -0.779 119.008 119.800 -0.022 0.000 2.282 235 Q HA 0.135 4.556 4.340 0.134 0.000 0.206 235 Q C -0.151 175.862 176.000 0.021 0.000 0.878 235 Q CA -0.075 55.724 55.803 -0.006 0.000 0.944 235 Q CB 0.979 29.706 28.738 -0.019 0.000 1.100 235 Q HN 0.094 nan 8.270 nan 0.000 0.509 236 S N 0.618 116.329 115.700 0.019 0.000 3.682 236 S HA -0.163 4.388 4.470 0.134 0.000 0.354 236 S C 0.036 174.664 174.600 0.047 0.000 1.034 236 S CA 0.396 58.611 58.200 0.025 0.000 1.084 236 S CB -1.948 61.260 63.200 0.015 0.000 0.903 236 S HN 0.362 nan 8.310 nan 0.000 0.470 237 L N -0.682 120.586 121.223 0.075 0.000 2.416 237 L HA 0.782 5.202 4.340 0.134 0.000 0.263 237 L C 0.588 177.510 176.870 0.085 0.000 1.065 237 L CA -0.911 53.987 54.840 0.096 0.000 0.798 237 L CB 0.569 42.723 42.059 0.159 0.000 1.267 237 L HN -0.048 nan 8.230 nan 0.000 0.467 245 L N 1.721 122.942 121.223 -0.002 0.000 2.628 245 L HA 0.302 4.722 4.340 0.134 0.000 0.229 245 L C 0.689 177.555 176.870 -0.006 0.000 1.137 245 L CA 0.180 55.019 54.840 -0.002 0.000 0.909 245 L CB 0.204 42.264 42.059 0.001 0.000 1.137 245 L HN 0.043 nan 8.230 nan 0.000 0.470 246 E N 1.268 121.460 120.200 -0.014 0.000 2.299 246 E HA 0.059 4.490 4.350 0.134 0.000 0.272 246 E C -0.357 176.225 176.600 -0.029 0.000 1.043 246 E CA -0.218 56.169 56.400 -0.021 0.000 0.895 246 E CB 0.804 30.486 29.700 -0.030 0.000 1.011 246 E HN -0.023 nan 8.360 nan 0.000 0.432 247 T N 7.117 121.656 114.554 -0.024 0.000 2.870 247 T HA 0.141 4.572 4.350 0.134 0.000 0.300 247 T C -2.251 172.417 174.700 -0.054 0.000 0.989 247 T CA -1.135 60.952 62.100 -0.021 0.000 1.139 247 T CB 0.645 69.512 68.868 -0.002 0.000 0.920 247 T HN 0.416 nan 8.240 nan 0.000 0.537 248 P HA 0.141 nan 4.420 nan 0.000 0.264 248 P C -0.198 176.956 177.300 -0.244 0.000 1.193 248 P CA -0.125 62.859 63.100 -0.192 0.000 0.763 248 P CB 0.217 31.825 31.700 -0.154 0.000 0.810 249 T N -0.300 114.011 114.554 -0.405 0.000 2.916 249 T HA 0.732 5.163 4.350 0.134 0.000 0.292 249 T C -0.873 173.427 174.700 -0.667 0.000 1.064 249 T CA -0.671 61.240 62.100 -0.315 0.000 1.011 249 T CB 1.066 69.867 68.868 -0.111 0.000 1.152 249 T HN 0.051 nan 8.240 nan 0.000 0.510 250 F N 0.562 120.514 119.950 0.003 0.000 2.499 250 F HA 0.431 5.036 4.527 0.130 0.000 0.333 250 F C 0.746 176.546 175.800 -0.000 0.000 1.138 250 F CA -0.826 57.177 58.000 0.004 0.000 0.945 250 F CB 1.944 40.940 39.000 -0.007 0.000 1.181 250 F HN 0.546 nan 8.300 nan 0.000 0.435 251 T N 1.552 116.181 114.554 0.125 0.000 2.817 251 T HA 0.230 4.661 4.350 0.134 0.000 0.295 251 T C 0.921 175.536 174.700 -0.141 0.000 0.958 251 T CA 0.542 62.693 62.100 0.085 0.000 1.157 251 T CB 0.312 69.250 68.868 0.116 0.000 0.898 251 T HN 0.864 nan 8.240 nan 0.000 0.536 252 T N -0.359 114.017 114.554 -0.297 0.000 3.186 252 T HA 0.161 4.591 4.350 0.134 0.000 0.292 252 T C 0.298 174.692 174.700 -0.510 0.000 0.915 252 T CA -0.620 60.942 62.100 -0.898 0.000 0.902 252 T CB -0.375 68.111 68.868 -0.637 0.000 1.192 252 T HN 0.571 nan 8.240 nan 0.000 0.563 253 Y N 1.803 121.999 120.300 -0.174 0.000 2.379 253 Y HA 0.714 5.353 4.550 0.148 0.000 0.337 253 Y C -0.272 175.633 175.900 0.009 0.000 1.238 253 Y CA -1.927 56.133 58.100 -0.065 0.000 1.405 253 Y CB 0.409 38.834 38.460 -0.059 0.000 1.310 253 Y HN -0.034 nan 8.280 nan 0.000 0.569 254 I N 4.257 124.872 120.570 0.076 0.000 2.389 254 I HA 0.198 4.449 4.170 0.134 0.000 0.288 254 I C -1.875 174.103 176.117 -0.232 0.000 0.999 254 I CA -2.557 58.661 61.300 -0.137 0.000 1.129 254 I CB 1.620 39.669 38.000 0.083 0.000 1.288 254 I HN 0.624 nan 8.210 nan 0.000 0.444 255 P HA 0.120 nan 4.420 nan 0.000 0.242 255 P C 0.035 177.129 177.300 -0.345 0.000 1.197 255 P CA 0.724 63.605 63.100 -0.365 0.000 0.765 255 P CB 0.261 31.706 31.700 -0.424 0.000 0.936 256 I N -4.773 115.570 120.570 -0.378 0.000 3.042 256 I HA 0.545 4.795 4.170 0.134 0.000 0.310 256 I C -0.944 175.062 176.117 -0.185 0.000 1.117 256 I CA -1.454 59.700 61.300 -0.244 0.000 1.003 256 I CB 1.749 39.607 38.000 -0.236 0.000 1.228 256 I HN -0.437 nan 8.210 nan 0.000 0.443 257 D N 2.817 123.132 120.400 -0.142 0.000 2.341 257 D HA 0.411 5.132 4.640 0.134 0.000 0.245 257 D C 0.004 176.200 176.300 -0.173 0.000 1.106 257 D CA 0.116 54.029 54.000 -0.144 0.000 0.905 257 D CB 1.440 42.180 40.800 -0.101 0.000 1.202 257 D HN 0.247 nan 8.370 nan 0.000 0.426 258 I N 0.000 120.418 120.570 -0.254 0.000 2.984 258 I HA 0.000 4.251 4.170 0.134 0.000 0.288 258 I CA 0.000 61.117 61.300 -0.305 0.000 1.566 258 I CB 0.000 37.587 38.000 -0.687 0.000 1.214 258 I HN 0.000 nan 8.210 nan 0.000 0.494