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 2g38_1_D DATA FIRST_RESID 2 DATA SEQUENCE AFEAYPPEVN SANIYAGPGP DSMLAAARAW RSLDVEMTAV QRSFNRTLLS DATA SEQUENCE LMDAWAGPVV MQLMEAAKPF VRWLTDLCVQ LSEVERQIHE IVRAYEWAHH DATA SEQUENCE DMVPLAQIYN NRAERQILID NNALGQFTAQ IADLDQEYDD FWDEDGEVMR DATA SEQUENCE DYRLRVSDAL SKLTPWKAPP PIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.512 177.584 -0.120 0.000 1.274 2 A CA 0.000 51.943 52.037 -0.156 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 3 F N 0.437 120.485 119.950 0.163 0.000 2.604 3 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 3 F C 2.071 177.983 175.800 0.187 0.000 1.131 3 F CA 0.821 58.952 58.000 0.219 0.000 1.457 3 F CB 0.316 39.391 39.000 0.125 0.000 1.095 3 F HN 0.530 nan 8.300 nan 0.000 0.574 4 E N 0.499 120.887 120.200 0.313 0.000 2.409 4 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 4 E C 2.160 179.017 176.600 0.428 0.000 1.024 4 E CA 0.744 57.342 56.400 0.331 0.000 0.861 4 E CB -0.109 29.734 29.700 0.238 0.000 0.788 4 E HN 0.407 nan 8.360 nan 0.000 0.521 5 A N -0.311 122.663 122.820 0.257 0.000 2.132 5 A HA 0.003 4.323 4.320 -0.000 0.000 0.213 5 A C 0.497 178.153 177.584 0.118 0.000 1.154 5 A CA 0.079 52.230 52.037 0.190 0.000 0.753 5 A CB -0.026 18.946 19.000 -0.047 0.000 0.826 5 A HN 0.078 nan 8.150 nan 0.000 0.469 6 Y N 0.467 120.795 120.300 0.047 0.000 2.308 6 Y HA 0.376 4.926 4.550 -0.000 0.000 0.329 6 Y C -2.180 173.199 175.900 -0.868 0.000 1.111 6 Y CA -2.483 55.491 58.100 -0.209 0.000 1.179 6 Y CB 0.855 39.260 38.460 -0.092 0.000 1.201 6 Y HN 0.100 nan 8.280 nan 0.000 0.483 7 P HA 0.042 nan 4.420 nan 0.000 0.272 7 P C -2.124 174.751 177.300 -0.709 0.000 1.230 7 P CA -1.243 60.978 63.100 -1.465 0.000 0.788 7 P CB 0.397 31.732 31.700 -0.609 0.000 0.949 8 P HA -0.236 nan 4.420 nan 0.000 0.216 8 P C 1.242 178.431 177.300 -0.185 0.000 1.157 8 P CA 1.700 64.629 63.100 -0.284 0.000 0.880 8 P CB -0.091 31.509 31.700 -0.167 0.000 0.791 9 E N -0.638 119.513 120.200 -0.082 0.000 2.068 9 E HA -0.182 4.168 4.350 -0.000 0.000 0.207 9 E C 2.046 178.616 176.600 -0.050 0.000 1.032 9 E CA 1.520 57.908 56.400 -0.020 0.000 0.839 9 E CB -1.423 28.345 29.700 0.113 0.000 0.758 9 E HN -0.017 nan 8.360 nan 0.000 0.457 10 V N 1.490 121.368 119.914 -0.060 0.000 2.220 10 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 10 V C 1.910 177.910 176.094 -0.156 0.000 1.049 10 V CA 2.138 64.393 62.300 -0.075 0.000 1.003 10 V CB -0.697 31.110 31.823 -0.026 0.000 0.634 10 V HN 0.295 nan 8.190 nan 0.000 0.444 11 N N 0.292 118.875 118.700 -0.195 0.000 2.094 11 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 11 N C 2.068 177.419 175.510 -0.264 0.000 1.023 11 N CA 1.967 54.883 53.050 -0.223 0.000 0.857 11 N CB -0.523 37.849 38.487 -0.193 0.000 1.013 11 N HN 0.439 nan 8.380 nan 0.000 0.426 12 S N 0.667 116.211 115.700 -0.260 0.000 2.355 12 S HA -0.000 4.470 4.470 -0.000 0.000 0.222 12 S C 2.118 176.556 174.600 -0.270 0.000 1.031 12 S CA 1.021 59.015 58.200 -0.344 0.000 0.993 12 S CB -0.310 62.767 63.200 -0.204 0.000 0.859 12 S HN 0.517 nan 8.310 nan 0.000 0.453 13 A N 2.278 125.046 122.820 -0.088 0.000 1.877 13 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 13 A C 1.860 179.435 177.584 -0.014 0.000 1.186 13 A CA 1.697 53.748 52.037 0.024 0.000 0.620 13 A CB -0.945 18.082 19.000 0.046 0.000 0.822 13 A HN 0.618 nan 8.150 nan 0.000 0.443 14 N N -0.891 117.760 118.700 -0.081 0.000 2.149 14 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 14 N C 1.555 177.026 175.510 -0.065 0.000 1.019 14 N CA 1.355 54.364 53.050 -0.068 0.000 0.857 14 N CB -0.199 38.224 38.487 -0.108 0.000 0.997 14 N HN 0.441 nan 8.380 nan 0.000 0.426 15 I N 0.010 120.462 120.570 -0.197 0.000 2.617 15 I HA -0.163 4.007 4.170 -0.000 0.000 0.256 15 I C 0.916 176.972 176.117 -0.103 0.000 1.167 15 I CA 1.071 62.244 61.300 -0.211 0.000 1.469 15 I CB 0.005 37.717 38.000 -0.478 0.000 1.098 15 I HN 0.179 nan 8.210 nan 0.000 0.436 16 Y N -0.757 119.535 120.300 -0.013 0.000 2.523 16 Y HA 0.193 4.743 4.550 -0.000 0.000 0.279 16 Y C 2.277 178.227 175.900 0.083 0.000 1.139 16 Y CA 0.090 58.204 58.100 0.023 0.000 1.296 16 Y CB -0.317 38.094 38.460 -0.082 0.000 1.045 16 Y HN 0.153 nan 8.280 nan 0.000 0.538 17 A N 1.092 124.020 122.820 0.181 0.000 1.821 17 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 17 A C 2.038 179.692 177.584 0.116 0.000 1.216 17 A CA 1.113 53.226 52.037 0.126 0.000 0.615 17 A CB -1.438 17.607 19.000 0.075 0.000 0.862 17 A HN 0.369 nan 8.150 nan 0.000 0.450 18 G N -0.615 108.243 108.800 0.098 0.000 2.492 18 G HA2 0.194 4.154 3.960 -0.000 0.000 0.353 18 G HA3 0.194 4.154 3.960 -0.000 0.000 0.353 18 G C -0.873 174.053 174.900 0.044 0.000 1.297 18 G CA 0.464 45.597 45.100 0.055 0.000 1.192 18 G HN 0.489 nan 8.290 nan 0.000 0.677 19 P HA 0.273 nan 4.420 nan 0.000 0.266 19 P C 0.769 178.040 177.300 -0.050 0.000 1.381 19 P CA 0.944 64.034 63.100 -0.017 0.000 0.940 19 P CB 0.089 31.772 31.700 -0.029 0.000 1.435 20 G N 2.654 111.400 108.800 -0.089 0.000 2.760 20 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.246 20 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.246 20 G C -2.071 172.663 174.900 -0.276 0.000 1.359 20 G CA -0.153 44.857 45.100 -0.151 0.000 0.861 20 G HN 0.112 nan 8.290 nan 0.000 0.541 21 P HA 0.172 nan 4.420 nan 0.000 0.249 21 P C 0.677 177.895 177.300 -0.138 0.000 1.229 21 P CA 0.888 63.848 63.100 -0.233 0.000 0.788 21 P CB 0.187 31.799 31.700 -0.146 0.000 1.072 22 D N 0.165 120.505 120.400 -0.100 0.000 2.133 22 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 22 D C 2.136 178.396 176.300 -0.067 0.000 0.997 22 D CA 1.328 55.287 54.000 -0.070 0.000 0.840 22 D CB -0.807 39.963 40.800 -0.050 0.000 0.947 22 D HN 0.095 nan 8.370 nan 0.000 0.452 23 S N -0.485 115.172 115.700 -0.073 0.000 2.359 23 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 23 S C 1.986 176.554 174.600 -0.054 0.000 1.039 23 S CA 1.361 59.526 58.200 -0.059 0.000 1.042 23 S CB -0.204 62.959 63.200 -0.063 0.000 0.915 23 S HN 0.189 nan 8.310 nan 0.000 0.439 24 M N 0.394 119.947 119.600 -0.078 0.000 2.117 24 M HA -0.084 4.395 4.480 -0.000 0.000 0.262 24 M C 2.150 178.398 176.300 -0.088 0.000 1.065 24 M CA 1.356 56.613 55.300 -0.073 0.000 1.114 24 M CB -0.579 31.954 32.600 -0.112 0.000 1.361 24 M HN 0.337 nan 8.290 nan 0.000 0.408 25 L N -0.265 120.891 121.223 -0.112 0.000 2.093 25 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 25 L C 2.859 179.700 176.870 -0.048 0.000 1.085 25 L CA 1.032 55.799 54.840 -0.122 0.000 0.755 25 L CB -0.888 41.116 42.059 -0.092 0.000 0.904 25 L HN 0.284 nan 8.230 nan 0.000 0.435 26 A N 0.183 122.982 122.820 -0.034 0.000 1.877 26 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 26 A C 2.563 180.144 177.584 -0.005 0.000 1.186 26 A CA 1.781 53.806 52.037 -0.019 0.000 0.620 26 A CB -0.776 18.207 19.000 -0.029 0.000 0.822 26 A HN 0.385 nan 8.150 nan 0.000 0.443 27 A N -0.077 122.749 122.820 0.010 0.000 1.883 27 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 27 A C 2.537 180.239 177.584 0.197 0.000 1.186 27 A CA 2.377 54.452 52.037 0.063 0.000 0.624 27 A CB -1.139 17.939 19.000 0.130 0.000 0.822 27 A HN 1.131 nan 8.150 nan 0.000 0.444 28 A N -0.261 122.658 122.820 0.164 0.000 1.883 28 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 28 A C 2.243 179.957 177.584 0.217 0.000 1.186 28 A CA 1.653 53.816 52.037 0.211 0.000 0.624 28 A CB -0.535 18.464 19.000 -0.002 0.000 0.822 28 A HN 0.564 nan 8.150 nan 0.000 0.444 29 R N -0.620 119.956 120.500 0.127 0.000 2.091 29 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 29 R C 2.494 178.833 176.300 0.066 0.000 1.136 29 R CA 1.282 57.439 56.100 0.095 0.000 0.959 29 R CB -0.528 29.801 30.300 0.049 0.000 0.856 29 R HN 0.541 nan 8.270 nan 0.000 0.437 30 A N 0.409 123.238 122.820 0.015 0.000 1.877 30 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 30 A C 1.820 179.349 177.584 -0.092 0.000 1.186 30 A CA 1.182 53.164 52.037 -0.091 0.000 0.620 30 A CB -0.921 17.955 19.000 -0.207 0.000 0.822 30 A HN 0.465 nan 8.150 nan 0.000 0.443 31 W N -0.417 120.893 121.300 0.018 0.000 2.374 31 W HA -0.076 4.584 4.660 -0.000 0.000 0.288 31 W C 2.580 179.118 176.519 0.032 0.000 1.218 31 W CA 1.371 58.735 57.345 0.031 0.000 1.245 31 W CB -0.064 29.432 29.460 0.060 0.000 1.126 31 W HN 0.305 nan 8.180 nan 0.000 0.545 32 R N 0.823 121.477 120.500 0.257 0.000 2.070 32 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 32 R C 2.531 178.890 176.300 0.098 0.000 1.138 32 R CA 2.254 58.449 56.100 0.158 0.000 0.936 32 R CB -0.772 29.603 30.300 0.125 0.000 0.839 32 R HN 0.174 nan 8.270 nan 0.000 0.429 33 S N 0.529 116.265 115.700 0.060 0.000 2.400 33 S HA -0.163 4.307 4.470 -0.000 0.000 0.232 33 S C 1.979 176.587 174.600 0.014 0.000 1.025 33 S CA 1.072 59.286 58.200 0.023 0.000 0.993 33 S CB -0.386 62.811 63.200 -0.005 0.000 0.808 33 S HN 0.303 nan 8.310 nan 0.000 0.478 34 L N 2.354 123.586 121.223 0.014 0.000 2.093 34 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 34 L C 2.175 179.071 176.870 0.044 0.000 1.085 34 L CA 2.086 56.925 54.840 -0.001 0.000 0.755 34 L CB -1.080 40.957 42.059 -0.037 0.000 0.904 34 L HN 0.355 nan 8.230 nan 0.000 0.435 35 D N -1.542 118.913 120.400 0.092 0.000 2.149 35 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 35 D C 2.176 178.502 176.300 0.043 0.000 0.972 35 D CA 1.093 55.141 54.000 0.079 0.000 0.835 35 D CB 0.168 41.028 40.800 0.100 0.000 0.966 35 D HN 0.140 nan 8.370 nan 0.000 0.476 36 V N 1.046 120.983 119.914 0.039 0.000 2.255 36 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 36 V C 2.416 178.521 176.094 0.020 0.000 1.051 36 V CA 1.840 64.156 62.300 0.026 0.000 1.018 36 V CB -0.516 31.320 31.823 0.023 0.000 0.641 36 V HN 0.235 nan 8.190 nan 0.000 0.445 37 E N -0.494 119.714 120.200 0.014 0.000 2.110 37 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 37 E C 2.138 178.746 176.600 0.014 0.000 0.988 37 E CA 1.107 57.513 56.400 0.010 0.000 0.804 37 E CB -0.329 29.369 29.700 -0.003 0.000 0.745 37 E HN 0.430 nan 8.360 nan 0.000 0.458 38 M N 0.328 119.934 119.600 0.010 0.000 2.419 38 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 38 M C 2.004 178.311 176.300 0.012 0.000 1.082 38 M CA 0.916 56.220 55.300 0.006 0.000 1.119 38 M CB -1.064 31.527 32.600 -0.015 0.000 1.398 38 M HN -0.021 nan 8.290 nan 0.000 0.453 39 T N 1.444 116.007 114.554 0.016 0.000 2.674 39 T HA -0.064 4.285 4.350 -0.000 0.000 0.265 39 T C 1.979 176.700 174.700 0.035 0.000 1.039 39 T CA 1.748 63.860 62.100 0.020 0.000 1.150 39 T CB -0.276 68.603 68.868 0.018 0.000 0.864 39 T HN 0.469 nan 8.240 nan 0.000 0.427 40 A N 1.022 123.863 122.820 0.035 0.000 1.883 40 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 40 A C 2.593 180.216 177.584 0.065 0.000 1.186 40 A CA 1.564 53.627 52.037 0.043 0.000 0.624 40 A CB -1.168 17.853 19.000 0.034 0.000 0.822 40 A HN 0.346 nan 8.150 nan 0.000 0.444 41 V N -0.046 119.907 119.914 0.065 0.000 2.392 41 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 41 V C 2.717 178.896 176.094 0.142 0.000 1.059 41 V CA 2.374 64.730 62.300 0.094 0.000 1.051 41 V CB -0.749 31.115 31.823 0.069 0.000 0.658 41 V HN 0.771 nan 8.190 nan 0.000 0.455 42 Q N -0.316 119.550 119.800 0.109 0.000 2.084 42 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 42 Q C 2.469 178.570 176.000 0.168 0.000 0.978 42 Q CA 1.659 57.545 55.803 0.139 0.000 0.844 42 Q CB 0.027 28.805 28.738 0.068 0.000 0.898 42 Q HN 0.586 nan 8.270 nan 0.000 0.426 43 R N -0.242 120.326 120.500 0.115 0.000 2.075 43 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 43 R C 2.540 178.900 176.300 0.101 0.000 1.114 43 R CA 1.416 57.571 56.100 0.091 0.000 0.972 43 R CB -0.100 30.235 30.300 0.059 0.000 0.869 43 R HN 0.285 nan 8.270 nan 0.000 0.437 44 S N 0.205 115.976 115.700 0.119 0.000 2.447 44 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 44 S C 1.646 176.352 174.600 0.177 0.000 1.006 44 S CA 0.624 58.895 58.200 0.119 0.000 0.957 44 S CB -0.272 62.992 63.200 0.107 0.000 0.773 44 S HN 0.261 nan 8.310 nan 0.000 0.507 45 F N 3.023 123.017 119.950 0.074 0.000 2.219 45 F HA 0.238 4.765 4.527 -0.000 0.000 0.294 45 F C 1.800 177.650 175.800 0.084 0.000 1.086 45 F CA 0.731 58.789 58.000 0.096 0.000 1.330 45 F CB -0.712 38.383 39.000 0.159 0.000 1.047 45 F HN 0.168 nan 8.300 nan 0.000 0.495 46 N N -0.249 118.484 118.700 0.056 0.000 2.289 46 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 46 N C 1.898 177.367 175.510 -0.067 0.000 1.016 46 N CA 0.573 53.598 53.050 -0.041 0.000 0.872 46 N CB -0.073 38.439 38.487 0.042 0.000 0.973 46 N HN 0.203 nan 8.380 nan 0.000 0.433 47 R N 0.693 121.178 120.500 -0.024 0.000 2.062 47 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 47 R C 2.080 178.346 176.300 -0.057 0.000 1.136 47 R CA 1.658 57.745 56.100 -0.021 0.000 0.948 47 R CB -0.320 29.989 30.300 0.014 0.000 0.845 47 R HN 0.098 nan 8.270 nan 0.000 0.430 48 T N 1.250 115.758 114.554 -0.077 0.000 2.720 48 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 48 T C 1.727 176.331 174.700 -0.160 0.000 1.037 48 T CA 1.389 63.431 62.100 -0.098 0.000 1.144 48 T CB -0.156 68.669 68.868 -0.072 0.000 0.864 48 T HN 0.144 nan 8.240 nan 0.000 0.444 49 L N -0.078 120.982 121.223 -0.271 0.000 2.056 49 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 49 L C 2.354 179.148 176.870 -0.126 0.000 1.078 49 L CA 0.951 55.648 54.840 -0.238 0.000 0.749 49 L CB -0.448 41.416 42.059 -0.324 0.000 0.901 49 L HN 0.253 nan 8.230 nan 0.000 0.433 50 L N -0.505 120.659 121.223 -0.099 0.000 1.984 50 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 50 L C 2.800 179.645 176.870 -0.043 0.000 1.111 50 L CA 1.516 56.323 54.840 -0.055 0.000 0.770 50 L CB -0.311 41.726 42.059 -0.038 0.000 0.900 50 L HN 0.326 nan 8.230 nan 0.000 0.441 51 S N 0.025 115.705 115.700 -0.034 0.000 2.440 51 S HA -0.210 4.260 4.470 -0.000 0.000 0.240 51 S C 1.314 175.901 174.600 -0.023 0.000 1.014 51 S CA 1.094 59.280 58.200 -0.022 0.000 0.980 51 S CB -0.543 62.648 63.200 -0.014 0.000 0.775 51 S HN 0.366 nan 8.310 nan 0.000 0.499 52 L N -0.410 120.794 121.223 -0.032 0.000 2.978 52 L HA 0.625 4.965 4.340 -0.000 0.000 0.239 52 L C 0.786 177.638 176.870 -0.031 0.000 1.293 52 L CA 0.169 54.992 54.840 -0.028 0.000 1.085 52 L CB 0.109 42.152 42.059 -0.028 0.000 1.432 52 L HN 0.273 nan 8.230 nan 0.000 0.512 53 M N -1.952 117.630 119.600 -0.029 0.000 2.086 53 M HA 0.222 4.702 4.480 -0.000 0.000 0.301 53 M C 0.781 177.070 176.300 -0.019 0.000 1.034 53 M CA 0.568 55.852 55.300 -0.027 0.000 1.122 53 M CB 0.585 33.163 32.600 -0.035 0.000 1.969 53 M HN 0.115 nan 8.290 nan 0.000 0.670 54 D N 0.707 121.097 120.400 -0.017 0.000 2.392 54 D HA 0.050 4.689 4.640 -0.000 0.000 0.228 54 D C 1.678 177.972 176.300 -0.010 0.000 1.003 54 D CA 0.878 54.870 54.000 -0.012 0.000 0.917 54 D CB -0.009 40.784 40.800 -0.011 0.000 0.890 54 D HN 0.407 nan 8.370 nan 0.000 0.532 55 A N -0.117 122.696 122.820 -0.010 0.000 1.970 55 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 55 A C 0.875 178.455 177.584 -0.007 0.000 1.170 55 A CA 1.088 53.120 52.037 -0.008 0.000 0.645 55 A CB -0.403 18.592 19.000 -0.008 0.000 0.816 55 A HN 0.391 nan 8.150 nan 0.000 0.447 56 W N -1.638 119.657 121.300 -0.008 0.000 3.268 56 W HA 0.627 5.287 4.660 -0.000 0.000 0.330 56 W C -0.566 175.948 176.519 -0.008 0.000 1.074 56 W CA -0.646 56.695 57.345 -0.007 0.000 1.263 56 W CB -0.108 29.348 29.460 -0.007 0.000 1.250 56 W HN 0.828 nan 8.180 nan 0.000 0.425 57 A N 3.190 126.005 122.820 -0.007 0.000 2.736 57 A HA 0.750 5.070 4.320 -0.000 0.000 0.335 57 A C 0.452 178.033 177.584 -0.006 0.000 1.446 57 A CA 0.316 52.348 52.037 -0.007 0.000 1.028 57 A CB -0.109 18.887 19.000 -0.006 0.000 1.154 57 A HN 2.149 nan 8.150 nan 0.000 0.507 58 G N 1.340 110.136 108.800 -0.006 0.000 2.498 58 G HA2 0.572 4.532 3.960 -0.000 0.000 0.312 58 G HA3 0.572 4.532 3.960 -0.000 0.000 0.312 58 G C -1.927 172.970 174.900 -0.004 0.000 1.230 58 G CA -1.671 43.426 45.100 -0.005 0.000 0.968 58 G HN 0.187 nan 8.290 nan 0.000 0.481 59 P HA -0.156 nan 4.420 nan 0.000 0.216 59 P C 2.139 179.437 177.300 -0.002 0.000 1.154 59 P CA 0.820 63.919 63.100 -0.002 0.000 0.865 59 P CB 0.181 31.880 31.700 -0.001 0.000 0.789 60 V N -0.901 119.011 119.914 -0.003 0.000 2.380 60 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 60 V C 2.363 178.455 176.094 -0.005 0.000 1.063 60 V CA 1.894 64.192 62.300 -0.004 0.000 1.055 60 V CB -1.093 30.727 31.823 -0.004 0.000 0.657 60 V HN 0.007 nan 8.190 nan 0.000 0.455 61 V N -1.001 118.909 119.914 -0.006 0.000 2.374 61 V HA -0.198 3.922 4.120 -0.000 0.000 0.241 61 V C 2.223 178.312 176.094 -0.007 0.000 1.034 61 V CA 1.928 64.223 62.300 -0.009 0.000 1.037 61 V CB -0.547 31.269 31.823 -0.012 0.000 0.682 61 V HN 0.485 nan 8.190 nan 0.000 0.463 62 M N 1.295 120.892 119.600 -0.006 0.000 2.103 62 M HA -0.358 4.122 4.480 -0.000 0.000 0.255 62 M C 2.313 178.614 176.300 0.002 0.000 1.074 62 M CA 2.823 58.121 55.300 -0.003 0.000 1.090 62 M CB -0.196 32.403 32.600 -0.002 0.000 1.325 62 M HN 0.598 nan 8.290 nan 0.000 0.403 63 Q N -0.276 119.526 119.800 0.003 0.000 2.230 63 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 63 Q C 1.626 177.631 176.000 0.010 0.000 0.963 63 Q CA 1.413 57.221 55.803 0.007 0.000 0.866 63 Q CB -0.781 27.960 28.738 0.005 0.000 0.931 63 Q HN 0.541 nan 8.270 nan 0.000 0.452 64 L N -0.085 121.142 121.223 0.006 0.000 2.156 64 L HA 0.132 4.472 4.340 -0.000 0.000 0.208 64 L C 2.311 179.191 176.870 0.016 0.000 1.095 64 L CA 1.669 56.514 54.840 0.008 0.000 0.770 64 L CB -0.402 41.658 42.059 0.001 0.000 0.914 64 L HN 0.495 nan 8.230 nan 0.000 0.439 65 M N -1.223 118.381 119.600 0.006 0.000 2.229 65 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 65 M C 2.019 178.335 176.300 0.026 0.000 1.063 65 M CA 1.686 56.988 55.300 0.003 0.000 1.114 65 M CB 0.001 32.593 32.600 -0.013 0.000 1.387 65 M HN 0.203 nan 8.290 nan 0.000 0.420 66 E N 0.624 120.839 120.200 0.026 0.000 2.107 66 E HA -0.044 4.305 4.350 -0.000 0.000 0.191 66 E C 1.669 178.299 176.600 0.050 0.000 0.982 66 E CA 1.679 58.100 56.400 0.035 0.000 0.809 66 E CB -0.250 29.465 29.700 0.025 0.000 0.756 66 E HN 0.565 nan 8.360 nan 0.000 0.459 67 A N 0.023 122.871 122.820 0.046 0.000 2.167 67 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 67 A C 2.172 179.809 177.584 0.088 0.000 1.151 67 A CA 1.162 53.231 52.037 0.053 0.000 0.735 67 A CB -0.429 18.590 19.000 0.031 0.000 0.802 67 A HN 0.324 nan 8.150 nan 0.000 0.467 68 A N 0.180 123.069 122.820 0.114 0.000 1.975 68 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 68 A C 1.967 179.712 177.584 0.267 0.000 1.170 68 A CA 1.239 53.403 52.037 0.211 0.000 0.656 68 A CB -0.279 18.842 19.000 0.202 0.000 0.821 68 A HN 0.478 nan 8.150 nan 0.000 0.449 69 K N -0.149 120.358 120.400 0.178 0.000 2.077 69 K HA -0.192 4.128 4.320 -0.000 0.000 0.213 69 K C -0.734 175.981 176.600 0.192 0.000 1.051 69 K CA 2.104 58.490 56.287 0.166 0.000 0.929 69 K CB -1.264 31.300 32.500 0.107 0.000 0.715 69 K HN 0.351 nan 8.250 nan 0.000 0.451 70 P HA -0.183 nan 4.420 nan 0.000 0.216 70 P C 1.122 178.580 177.300 0.264 0.000 1.150 70 P CA 1.119 64.330 63.100 0.185 0.000 0.843 70 P CB -0.004 31.779 31.700 0.139 0.000 0.787 71 F N 0.635 120.668 119.950 0.138 0.000 2.163 71 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 71 F C 2.053 178.029 175.800 0.293 0.000 1.094 71 F CA 1.156 59.251 58.000 0.158 0.000 1.290 71 F CB -0.785 38.245 39.000 0.051 0.000 1.017 71 F HN -0.242 nan 8.300 nan 0.000 0.483 72 V N -0.792 119.343 119.914 0.369 0.000 2.407 72 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 72 V C 2.488 178.665 176.094 0.139 0.000 1.055 72 V CA 2.090 64.553 62.300 0.273 0.000 1.049 72 V CB -1.126 30.882 31.823 0.309 0.000 0.662 72 V HN 0.372 nan 8.190 nan 0.000 0.455 73 R N -0.825 119.764 120.500 0.149 0.000 2.066 73 R HA -0.198 4.142 4.340 -0.000 0.000 0.232 73 R C 2.112 178.461 176.300 0.082 0.000 1.131 73 R CA 2.099 58.260 56.100 0.102 0.000 0.955 73 R CB -0.591 29.775 30.300 0.110 0.000 0.851 73 R HN 0.725 nan 8.270 nan 0.000 0.432 74 W N 0.987 122.242 121.300 -0.075 0.000 2.342 74 W HA -0.239 4.420 4.660 -0.000 0.000 0.297 74 W C 1.635 178.038 176.519 -0.194 0.000 1.213 74 W CA 1.067 58.338 57.345 -0.122 0.000 1.251 74 W CB -0.240 29.129 29.460 -0.152 0.000 1.136 74 W HN 0.145 nan 8.180 nan 0.000 0.526 75 L N 0.620 121.765 121.223 -0.130 0.000 2.056 75 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 75 L C 2.514 179.214 176.870 -0.283 0.000 1.078 75 L CA 2.611 57.258 54.840 -0.322 0.000 0.749 75 L CB -1.330 40.624 42.059 -0.174 0.000 0.901 75 L HN -0.061 nan 8.230 nan 0.000 0.433 76 T N -0.790 113.674 114.554 -0.149 0.000 2.652 76 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 76 T C 1.527 176.130 174.700 -0.161 0.000 1.039 76 T CA 1.604 63.640 62.100 -0.106 0.000 1.153 76 T CB -0.368 68.473 68.868 -0.044 0.000 0.863 76 T HN 0.369 nan 8.240 nan 0.000 0.428 77 D N 0.922 121.197 120.400 -0.208 0.000 2.123 77 D HA -0.067 4.573 4.640 -0.000 0.000 0.196 77 D C 2.127 178.254 176.300 -0.287 0.000 0.992 77 D CA 0.760 54.627 54.000 -0.223 0.000 0.833 77 D CB -0.390 40.288 40.800 -0.204 0.000 0.954 77 D HN 0.224 nan 8.370 nan 0.000 0.455 78 L N 0.585 121.508 121.223 -0.501 0.000 2.083 78 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 78 L C 2.608 179.393 176.870 -0.142 0.000 1.083 78 L CA 1.433 56.034 54.840 -0.398 0.000 0.752 78 L CB -0.348 41.222 42.059 -0.815 0.000 0.899 78 L HN 0.118 nan 8.230 nan 0.000 0.433 79 C N -1.472 117.729 119.300 -0.164 0.000 2.413 79 C HA -0.145 4.315 4.460 -0.000 0.000 0.276 79 C C 2.657 177.625 174.990 -0.036 0.000 1.236 79 C CA 1.191 60.167 59.018 -0.069 0.000 1.735 79 C CB -0.838 26.860 27.740 -0.070 0.000 2.031 79 C HN 0.484 nan 8.230 nan 0.000 0.474 80 V N 0.457 120.332 119.914 -0.066 0.000 2.407 80 V HA -0.258 3.861 4.120 -0.000 0.000 0.248 80 V C 2.547 178.604 176.094 -0.062 0.000 1.055 80 V CA 2.428 64.692 62.300 -0.059 0.000 1.049 80 V CB -0.983 30.797 31.823 -0.072 0.000 0.662 80 V HN 0.676 nan 8.190 nan 0.000 0.455 81 Q N -0.642 119.117 119.800 -0.068 0.000 2.119 81 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 81 Q C 2.240 178.241 176.000 0.001 0.000 0.972 81 Q CA 1.443 57.183 55.803 -0.105 0.000 0.847 81 Q CB -0.076 28.575 28.738 -0.144 0.000 0.903 81 Q HN 0.595 nan 8.270 nan 0.000 0.433 82 L N 0.069 121.388 121.223 0.160 0.000 2.005 82 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 82 L C 2.520 179.452 176.870 0.103 0.000 1.072 82 L CA 1.451 56.432 54.840 0.235 0.000 0.744 82 L CB -0.493 41.699 42.059 0.222 0.000 0.895 82 L HN 0.312 nan 8.230 nan 0.000 0.433 83 S N -0.927 114.804 115.700 0.051 0.000 2.462 83 S HA -0.217 4.253 4.470 -0.000 0.000 0.243 83 S C 1.597 176.191 174.600 -0.011 0.000 1.003 83 S CA 1.279 59.493 58.200 0.024 0.000 0.970 83 S CB -0.428 62.775 63.200 0.005 0.000 0.762 83 S HN 0.504 nan 8.310 nan 0.000 0.510 84 E N 0.844 121.012 120.200 -0.052 0.000 2.122 84 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 84 E C 2.129 178.656 176.600 -0.121 0.000 0.977 84 E CA 0.896 57.242 56.400 -0.090 0.000 0.820 84 E CB -0.294 29.327 29.700 -0.132 0.000 0.770 84 E HN 0.414 nan 8.360 nan 0.000 0.462 85 V N 2.115 121.911 119.914 -0.196 0.000 2.282 85 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 85 V C 2.424 178.396 176.094 -0.203 0.000 1.057 85 V CA 1.920 64.003 62.300 -0.363 0.000 1.032 85 V CB -0.553 30.752 31.823 -0.863 0.000 0.645 85 V HN 0.278 nan 8.190 nan 0.000 0.447 86 E N 0.214 120.395 120.200 -0.031 0.000 2.097 86 E HA -0.279 4.070 4.350 -0.000 0.000 0.196 86 E C 2.464 179.187 176.600 0.205 0.000 1.000 86 E CA 1.801 58.285 56.400 0.141 0.000 0.804 86 E CB -0.109 29.700 29.700 0.182 0.000 0.740 86 E HN 0.530 nan 8.360 nan 0.000 0.454 87 R N -0.163 120.383 120.500 0.077 0.000 2.073 87 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 87 R C 2.457 178.787 176.300 0.049 0.000 1.134 87 R CA 1.536 57.667 56.100 0.052 0.000 0.952 87 R CB 0.030 30.324 30.300 -0.011 0.000 0.850 87 R HN 0.100 nan 8.270 nan 0.000 0.433 88 Q N 0.340 120.129 119.800 -0.018 0.000 2.124 88 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 88 Q C 2.097 178.081 176.000 -0.027 0.000 0.977 88 Q CA 1.044 56.823 55.803 -0.040 0.000 0.850 88 Q CB -0.194 28.485 28.738 -0.098 0.000 0.901 88 Q HN 0.384 nan 8.270 nan 0.000 0.429 89 I N 0.202 120.751 120.570 -0.036 0.000 2.163 89 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 89 I C 2.008 178.072 176.117 -0.088 0.000 1.085 89 I CA 1.498 62.760 61.300 -0.064 0.000 1.347 89 I CB -1.377 36.577 38.000 -0.077 0.000 1.044 89 I HN 0.276 nan 8.210 nan 0.000 0.408 90 H N 0.283 119.334 119.070 -0.031 0.000 2.421 90 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 90 H C 2.269 177.559 175.328 -0.064 0.000 1.087 90 H CA 1.601 57.623 56.048 -0.043 0.000 1.330 90 H CB 0.017 29.756 29.762 -0.040 0.000 1.388 90 H HN 0.389 nan 8.280 nan 0.000 0.526 91 E N 0.299 120.534 120.200 0.059 0.000 2.072 91 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 91 E C 1.731 178.338 176.600 0.012 0.000 0.985 91 E CA 0.847 57.259 56.400 0.019 0.000 0.801 91 E CB 0.164 29.881 29.700 0.029 0.000 0.750 91 E HN 0.331 nan 8.360 nan 0.000 0.452 92 I N 0.942 121.520 120.570 0.013 0.000 2.142 92 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 92 I C 2.543 178.708 176.117 0.079 0.000 1.078 92 I CA 0.849 62.178 61.300 0.048 0.000 1.343 92 I CB -1.305 36.703 38.000 0.012 0.000 1.046 92 I HN 0.082 nan 8.210 nan 0.000 0.405 93 V N 1.256 121.168 119.914 -0.003 0.000 2.255 93 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 93 V C 2.812 178.880 176.094 -0.044 0.000 1.051 93 V CA 2.307 64.599 62.300 -0.013 0.000 1.018 93 V CB -0.896 30.863 31.823 -0.108 0.000 0.641 93 V HN 0.413 nan 8.190 nan 0.000 0.445 94 R N 0.353 120.743 120.500 -0.183 0.000 2.103 94 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 94 R C 2.224 178.132 176.300 -0.653 0.000 1.142 94 R CA 1.899 57.694 56.100 -0.508 0.000 0.960 94 R CB -0.502 29.470 30.300 -0.547 0.000 0.858 94 R HN 0.488 nan 8.270 nan 0.000 0.439 95 A N 0.082 122.781 122.820 -0.203 0.000 1.873 95 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 95 A C 2.048 179.668 177.584 0.059 0.000 1.186 95 A CA 1.354 53.469 52.037 0.130 0.000 0.616 95 A CB -0.992 18.212 19.000 0.340 0.000 0.823 95 A HN 0.655 nan 8.150 nan 0.000 0.442 96 Y N 0.800 121.077 120.300 -0.038 0.000 2.114 96 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 96 Y C 2.196 177.924 175.900 -0.287 0.000 1.165 96 Y CA 2.440 60.340 58.100 -0.333 0.000 1.148 96 Y CB -0.486 37.923 38.460 -0.086 0.000 0.972 96 Y HN 0.403 nan 8.280 nan 0.000 0.504 97 E N -0.235 119.744 120.200 -0.368 0.000 2.070 97 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 97 E C 1.916 178.375 176.600 -0.235 0.000 1.004 97 E CA 2.165 58.331 56.400 -0.390 0.000 0.805 97 E CB -0.524 28.953 29.700 -0.371 0.000 0.744 97 E HN 0.607 nan 8.360 nan 0.000 0.451 98 W N 0.012 121.191 121.300 -0.201 0.000 2.381 98 W HA 0.063 4.723 4.660 -0.000 0.000 0.301 98 W C 2.332 178.730 176.519 -0.202 0.000 1.205 98 W CA 0.986 58.242 57.345 -0.149 0.000 1.285 98 W CB -1.189 28.211 29.460 -0.100 0.000 1.133 98 W HN 0.183 nan 8.180 nan 0.000 0.521 99 A N -0.485 122.229 122.820 -0.176 0.000 1.902 99 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 99 A C 2.033 179.384 177.584 -0.388 0.000 1.181 99 A CA 1.922 53.734 52.037 -0.376 0.000 0.623 99 A CB -1.412 17.080 19.000 -0.846 0.000 0.818 99 A HN 0.389 nan 8.150 nan 0.000 0.443 100 H N -1.327 117.372 119.070 -0.619 0.000 2.353 100 H HA -0.197 4.359 4.556 -0.000 0.000 0.300 100 H C 2.056 177.276 175.328 -0.180 0.000 1.090 100 H CA 2.042 57.782 56.048 -0.513 0.000 1.327 100 H CB -0.326 29.004 29.762 -0.721 0.000 1.383 100 H HN 0.713 nan 8.280 nan 0.000 0.508 101 H N 0.161 119.198 119.070 -0.055 0.000 2.436 101 H HA -0.059 4.497 4.556 -0.000 0.000 0.294 101 H C 0.855 176.163 175.328 -0.034 0.000 1.048 101 H CA 1.264 57.325 56.048 0.022 0.000 1.353 101 H CB 0.364 30.181 29.762 0.093 0.000 1.414 101 H HN 0.419 nan 8.280 nan 0.000 0.536 102 D N 0.095 120.515 120.400 0.033 0.000 2.333 102 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 102 D C 0.931 177.158 176.300 -0.123 0.000 0.984 102 D CA 0.024 54.009 54.000 -0.024 0.000 0.873 102 D CB 0.169 40.978 40.800 0.014 0.000 0.935 102 D HN 0.181 nan 8.370 nan 0.000 0.521 103 M N 0.949 120.425 119.600 -0.206 0.000 2.252 103 M HA 0.011 4.490 4.480 -0.000 0.000 0.321 103 M C 0.158 176.343 176.300 -0.192 0.000 1.070 103 M CA -0.294 54.850 55.300 -0.259 0.000 1.143 103 M CB 0.540 32.846 32.600 -0.490 0.000 1.498 103 M HN -0.285 nan 8.290 nan 0.000 0.445 104 V N 5.548 125.332 119.914 -0.217 0.000 2.508 104 V HA 0.137 4.256 4.120 -0.000 0.000 0.281 104 V C -1.973 174.001 176.094 -0.201 0.000 1.041 104 V CA -1.345 60.782 62.300 -0.289 0.000 1.016 104 V CB 0.469 31.986 31.823 -0.509 0.000 0.984 104 V HN 0.681 nan 8.190 nan 0.000 0.478 105 P HA 0.113 nan 4.420 nan 0.000 0.265 105 P C 1.031 178.169 177.300 -0.271 0.000 1.193 105 P CA 0.016 63.013 63.100 -0.171 0.000 0.765 105 P CB 0.569 32.117 31.700 -0.253 0.000 0.823 106 L N 2.478 123.544 121.223 -0.260 0.000 2.081 106 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 106 L C 2.322 178.800 176.870 -0.655 0.000 1.080 106 L CA 2.018 56.536 54.840 -0.536 0.000 0.754 106 L CB -0.824 40.962 42.059 -0.454 0.000 0.893 106 L HN 0.453 nan 8.230 nan 0.000 0.433 107 A N -0.584 122.063 122.820 -0.288 0.000 1.908 107 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 107 A C 2.210 179.745 177.584 -0.082 0.000 1.181 107 A CA 1.690 53.677 52.037 -0.083 0.000 0.627 107 A CB -0.465 18.500 19.000 -0.057 0.000 0.818 107 A HN 0.488 nan 8.150 nan 0.000 0.445 108 Q N -0.695 119.001 119.800 -0.173 0.000 2.124 108 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 108 Q C 2.054 178.009 176.000 -0.075 0.000 0.977 108 Q CA 1.478 57.199 55.803 -0.138 0.000 0.850 108 Q CB -0.306 28.255 28.738 -0.295 0.000 0.901 108 Q HN 0.765 nan 8.270 nan 0.000 0.429 109 I N -0.478 119.940 120.570 -0.252 0.000 2.163 109 I HA -0.294 3.875 4.170 -0.000 0.000 0.240 109 I C 1.888 178.104 176.117 0.164 0.000 1.081 109 I CA 1.394 62.687 61.300 -0.011 0.000 1.353 109 I CB -0.376 37.519 38.000 -0.175 0.000 1.054 109 I HN 0.230 nan 8.210 nan 0.000 0.407 110 Y N 0.839 121.192 120.300 0.088 0.000 2.181 110 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 110 Y C 2.554 178.495 175.900 0.068 0.000 1.146 110 Y CA 0.742 58.885 58.100 0.070 0.000 1.164 110 Y CB -0.485 37.993 38.460 0.031 0.000 0.982 110 Y HN 0.243 nan 8.280 nan 0.000 0.515 111 N N 0.296 119.126 118.700 0.217 0.000 2.149 111 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 111 N C 1.558 177.154 175.510 0.144 0.000 1.019 111 N CA 1.173 54.309 53.050 0.144 0.000 0.857 111 N CB -0.677 37.874 38.487 0.106 0.000 0.997 111 N HN 0.401 nan 8.380 nan 0.000 0.426 112 N N 0.972 119.795 118.700 0.206 0.000 2.142 112 N HA -0.114 4.625 4.740 -0.000 0.000 0.186 112 N C 1.208 176.792 175.510 0.125 0.000 1.023 112 N CA 0.883 54.053 53.050 0.201 0.000 0.852 112 N CB 0.183 38.887 38.487 0.360 0.000 0.998 112 N HN 0.073 nan 8.380 nan 0.000 0.424 113 R N 0.802 121.383 120.500 0.135 0.000 2.093 113 R HA 0.145 4.485 4.340 -0.000 0.000 0.224 113 R C 2.170 178.489 176.300 0.032 0.000 1.101 113 R CA 0.905 57.033 56.100 0.047 0.000 0.979 113 R CB -1.324 29.019 30.300 0.071 0.000 0.877 113 R HN 0.282 nan 8.270 nan 0.000 0.441 114 A N 1.329 124.184 122.820 0.058 0.000 1.877 114 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 114 A C 2.169 179.754 177.584 0.001 0.000 1.186 114 A CA 1.594 53.646 52.037 0.024 0.000 0.620 114 A CB -0.432 18.588 19.000 0.033 0.000 0.822 114 A HN 0.417 nan 8.150 nan 0.000 0.443 115 E N -0.409 119.797 120.200 0.009 0.000 2.051 115 E HA -0.250 4.099 4.350 -0.000 0.000 0.192 115 E C 2.303 178.877 176.600 -0.043 0.000 0.991 115 E CA 1.300 57.689 56.400 -0.019 0.000 0.799 115 E CB -0.161 29.540 29.700 0.001 0.000 0.748 115 E HN 0.586 nan 8.360 nan 0.000 0.449 116 R N 0.399 120.883 120.500 -0.026 0.000 2.080 116 R HA -0.248 4.091 4.340 -0.000 0.000 0.236 116 R C 2.511 178.784 176.300 -0.045 0.000 1.137 116 R CA 2.153 58.231 56.100 -0.038 0.000 0.943 116 R CB -0.307 29.969 30.300 -0.039 0.000 0.846 116 R HN 0.083 nan 8.270 nan 0.000 0.431 117 Q N 0.596 120.374 119.800 -0.037 0.000 2.181 117 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 117 Q C 1.861 177.834 176.000 -0.045 0.000 0.980 117 Q CA 1.700 57.483 55.803 -0.033 0.000 0.862 117 Q CB -0.153 28.570 28.738 -0.025 0.000 0.905 117 Q HN 0.438 nan 8.270 nan 0.000 0.429 118 I N 0.028 120.561 120.570 -0.062 0.000 2.142 118 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 118 I C 2.218 178.249 176.117 -0.143 0.000 1.078 118 I CA 1.255 62.501 61.300 -0.090 0.000 1.343 118 I CB -1.324 36.614 38.000 -0.103 0.000 1.046 118 I HN 0.302 nan 8.210 nan 0.000 0.405 119 L N 0.349 121.459 121.223 -0.189 0.000 2.012 119 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 119 L C 2.664 179.485 176.870 -0.081 0.000 1.073 119 L CA 1.497 56.164 54.840 -0.288 0.000 0.748 119 L CB -0.597 41.328 42.059 -0.223 0.000 0.891 119 L HN 0.163 nan 8.230 nan 0.000 0.431 120 I N 0.078 120.633 120.570 -0.025 0.000 2.208 120 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 120 I C 1.996 178.131 176.117 0.030 0.000 1.097 120 I CA 1.234 62.548 61.300 0.023 0.000 1.363 120 I CB -0.470 37.534 38.000 0.006 0.000 1.051 120 I HN 0.295 nan 8.210 nan 0.000 0.413 121 D N 0.881 121.282 120.400 0.001 0.000 2.311 121 D HA -0.143 4.497 4.640 -0.000 0.000 0.212 121 D C 1.059 177.384 176.300 0.042 0.000 0.972 121 D CA 1.089 55.096 54.000 0.010 0.000 0.887 121 D CB -0.289 40.504 40.800 -0.011 0.000 0.915 121 D HN 0.456 nan 8.370 nan 0.000 0.497 122 N N -0.073 118.675 118.700 0.079 0.000 2.241 122 N HA -0.001 4.739 4.740 -0.000 0.000 0.238 122 N C 0.070 175.781 175.510 0.334 0.000 1.244 122 N CA -0.060 53.105 53.050 0.191 0.000 0.880 122 N CB 0.545 39.160 38.487 0.213 0.000 1.179 122 N HN -0.012 nan 8.380 nan 0.000 0.513 123 N N 0.773 119.617 118.700 0.241 0.000 2.321 123 N HA 0.242 4.982 4.740 -0.000 0.000 0.242 123 N C 1.187 176.750 175.510 0.089 0.000 1.141 123 N CA -0.166 53.013 53.050 0.215 0.000 0.864 123 N CB 0.319 38.946 38.487 0.232 0.000 1.100 123 N HN 0.099 nan 8.380 nan 0.000 0.510 124 A N -0.305 122.557 122.820 0.069 0.000 2.024 124 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 124 A C 1.688 179.280 177.584 0.014 0.000 1.164 124 A CA 1.063 53.121 52.037 0.036 0.000 0.643 124 A CB -0.303 18.716 19.000 0.031 0.000 0.806 124 A HN 0.432 nan 8.150 nan 0.000 0.451 125 L N -2.306 118.916 121.223 -0.001 0.000 2.513 125 L HA 0.279 4.619 4.340 -0.000 0.000 0.222 125 L C 1.491 178.335 176.870 -0.042 0.000 1.096 125 L CA 0.537 55.361 54.840 -0.027 0.000 0.857 125 L CB -0.022 42.008 42.059 -0.047 0.000 1.026 125 L HN 0.544 nan 8.230 nan 0.000 0.469 126 G N 0.633 109.409 108.800 -0.041 0.000 2.164 126 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.212 126 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.212 126 G C 0.609 175.439 174.900 -0.117 0.000 1.031 126 G CA 0.457 45.531 45.100 -0.044 0.000 0.730 126 G HN 0.348 nan 8.290 nan 0.000 0.501 127 Q N -0.940 118.706 119.800 -0.257 0.000 2.137 127 Q HA 0.163 4.503 4.340 -0.000 0.000 0.198 127 Q C 1.429 177.110 176.000 -0.532 0.000 0.960 127 Q CA 1.073 56.578 55.803 -0.498 0.000 0.847 127 Q CB -0.008 28.234 28.738 -0.828 0.000 0.915 127 Q HN 0.684 nan 8.270 nan 0.000 0.448 128 F N -0.448 119.501 119.950 -0.002 0.000 2.684 128 F HA 0.249 4.776 4.527 -0.000 0.000 0.298 128 F C 1.583 177.381 175.800 -0.003 0.000 1.120 128 F CA -0.195 57.804 58.000 -0.001 0.000 1.332 128 F CB 0.402 39.402 39.000 -0.000 0.000 0.986 128 F HN -0.068 nan 8.300 nan 0.000 0.524 129 T N 0.127 114.740 114.554 0.099 0.000 2.759 129 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 129 T C 2.397 177.131 174.700 0.057 0.000 1.042 129 T CA 1.543 63.683 62.100 0.066 0.000 1.140 129 T CB -0.218 68.665 68.868 0.025 0.000 0.864 129 T HN 0.429 nan 8.240 nan 0.000 0.455 130 A N 1.474 124.326 122.820 0.052 0.000 1.855 130 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 130 A C 2.326 179.942 177.584 0.053 0.000 1.191 130 A CA 1.507 53.569 52.037 0.042 0.000 0.613 130 A CB -0.688 18.331 19.000 0.032 0.000 0.829 130 A HN 0.420 nan 8.150 nan 0.000 0.442 131 Q N -0.174 119.677 119.800 0.085 0.000 2.167 131 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 131 Q C 1.835 177.866 176.000 0.052 0.000 0.970 131 Q CA 1.316 57.164 55.803 0.075 0.000 0.855 131 Q CB -0.422 28.381 28.738 0.109 0.000 0.911 131 Q HN 0.754 nan 8.270 nan 0.000 0.438 132 I N 0.089 120.698 120.570 0.064 0.000 2.252 132 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 132 I C 2.172 178.303 176.117 0.023 0.000 1.102 132 I CA 0.956 62.279 61.300 0.038 0.000 1.385 132 I CB -0.397 37.634 38.000 0.051 0.000 1.064 132 I HN 0.200 nan 8.210 nan 0.000 0.414 133 A N 0.424 123.259 122.820 0.024 0.000 1.940 133 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 133 A C 1.985 179.572 177.584 0.005 0.000 1.176 133 A CA 2.052 54.096 52.037 0.012 0.000 0.631 133 A CB -0.644 18.362 19.000 0.011 0.000 0.814 133 A HN 0.401 nan 8.150 nan 0.000 0.446 134 D N -0.064 120.340 120.400 0.008 0.000 2.117 134 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 134 D C 1.932 178.224 176.300 -0.014 0.000 0.987 134 D CA 1.323 55.322 54.000 -0.002 0.000 0.829 134 D CB -0.181 40.624 40.800 0.007 0.000 0.961 134 D HN 0.482 nan 8.370 nan 0.000 0.460 135 L N 0.801 122.022 121.223 -0.003 0.000 2.131 135 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 135 L C 2.062 178.936 176.870 0.007 0.000 1.087 135 L CA 0.654 55.492 54.840 -0.004 0.000 0.767 135 L CB -0.177 41.887 42.059 0.007 0.000 0.917 135 L HN -0.168 nan 8.230 nan 0.000 0.441 136 D N -0.144 120.265 120.400 0.015 0.000 2.117 136 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 136 D C 2.152 178.480 176.300 0.047 0.000 0.987 136 D CA 1.104 55.132 54.000 0.048 0.000 0.829 136 D CB -0.029 40.785 40.800 0.025 0.000 0.961 136 D HN 0.305 nan 8.370 nan 0.000 0.460 137 Q N 0.368 120.164 119.800 -0.008 0.000 2.119 137 Q HA -0.151 4.188 4.340 -0.000 0.000 0.201 137 Q C 2.026 177.961 176.000 -0.108 0.000 0.972 137 Q CA 0.958 56.737 55.803 -0.040 0.000 0.847 137 Q CB 0.105 28.819 28.738 -0.039 0.000 0.903 137 Q HN 0.352 nan 8.270 nan 0.000 0.433 138 E N -0.516 119.589 120.200 -0.158 0.000 2.058 138 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 138 E C 1.836 178.021 176.600 -0.692 0.000 0.997 138 E CA 1.276 57.444 56.400 -0.387 0.000 0.801 138 E CB -0.296 29.209 29.700 -0.325 0.000 0.746 138 E HN 0.399 nan 8.360 nan 0.000 0.450 139 Y N 1.809 121.826 120.300 -0.472 0.000 2.165 139 Y HA -0.228 4.321 4.550 -0.000 0.000 0.286 139 Y C 1.814 177.706 175.900 -0.012 0.000 1.155 139 Y CA 2.180 60.141 58.100 -0.232 0.000 1.164 139 Y CB -0.193 38.282 38.460 0.024 0.000 0.978 139 Y HN 0.104 nan 8.280 nan 0.000 0.513 140 D N -0.031 120.366 120.400 -0.005 0.000 2.178 140 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 140 D C 1.621 177.902 176.300 -0.031 0.000 0.974 140 D CA 1.464 55.444 54.000 -0.033 0.000 0.841 140 D CB -0.280 40.496 40.800 -0.039 0.000 0.953 140 D HN 0.459 nan 8.370 nan 0.000 0.478 141 D N -0.243 120.096 120.400 -0.101 0.000 2.144 141 D HA -0.101 4.538 4.640 -0.000 0.000 0.200 141 D C 1.868 178.210 176.300 0.069 0.000 0.978 141 D CA 0.432 54.403 54.000 -0.049 0.000 0.833 141 D CB -0.331 40.407 40.800 -0.104 0.000 0.961 141 D HN 0.190 nan 8.370 nan 0.000 0.470 142 F N 0.051 119.990 119.950 -0.020 0.000 2.171 142 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 142 F C 2.247 178.009 175.800 -0.063 0.000 1.090 142 F CA -0.053 57.909 58.000 -0.063 0.000 1.293 142 F CB -1.012 37.921 39.000 -0.112 0.000 1.013 142 F HN 0.135 nan 8.300 nan 0.000 0.486 143 W N 1.926 123.165 121.300 -0.103 0.000 2.354 143 W HA -0.203 4.457 4.660 -0.000 0.000 0.315 143 W C 1.793 178.295 176.519 -0.027 0.000 1.206 143 W CA 2.007 59.276 57.345 -0.126 0.000 1.290 143 W CB -0.634 28.704 29.460 -0.203 0.000 1.152 143 W HN 0.050 nan 8.180 nan 0.000 0.489 144 D N 0.052 120.645 120.400 0.322 0.000 2.117 144 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 144 D C 1.805 178.189 176.300 0.140 0.000 0.982 144 D CA 1.865 55.993 54.000 0.214 0.000 0.828 144 D CB -0.511 40.360 40.800 0.118 0.000 0.967 144 D HN 0.193 nan 8.370 nan 0.000 0.464 145 E N 1.299 121.570 120.200 0.118 0.000 2.058 145 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 145 E C 1.446 178.064 176.600 0.030 0.000 0.997 145 E CA 1.455 57.900 56.400 0.075 0.000 0.801 145 E CB -0.132 29.628 29.700 0.100 0.000 0.746 145 E HN 0.032 nan 8.360 nan 0.000 0.450 146 D N -0.850 119.555 120.400 0.009 0.000 2.144 146 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 146 D C 1.790 178.076 176.300 -0.024 0.000 0.984 146 D CA 1.461 55.423 54.000 -0.064 0.000 0.834 146 D CB -0.689 40.034 40.800 -0.128 0.000 0.955 146 D HN 0.372 nan 8.370 nan 0.000 0.465 147 G N 0.200 109.036 108.800 0.060 0.000 2.408 147 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 147 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 147 G C 1.657 176.640 174.900 0.139 0.000 1.150 147 G CA 0.654 45.846 45.100 0.154 0.000 0.776 147 G HN 0.203 nan 8.290 nan 0.000 0.542 148 E N 0.217 120.473 120.200 0.094 0.000 2.107 148 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 148 E C 2.623 179.244 176.600 0.035 0.000 0.982 148 E CA 0.600 57.043 56.400 0.072 0.000 0.809 148 E CB -0.339 29.393 29.700 0.054 0.000 0.756 148 E HN 0.169 nan 8.360 nan 0.000 0.459 149 V N 0.442 120.354 119.914 -0.004 0.000 2.295 149 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 149 V C 2.365 178.429 176.094 -0.050 0.000 1.049 149 V CA 1.943 64.219 62.300 -0.039 0.000 1.024 149 V CB -0.465 31.303 31.823 -0.092 0.000 0.648 149 V HN 0.339 nan 8.190 nan 0.000 0.447 150 M N -0.278 119.249 119.600 -0.121 0.000 2.175 150 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 150 M C 2.179 178.330 176.300 -0.248 0.000 1.063 150 M CA 1.616 56.711 55.300 -0.342 0.000 1.119 150 M CB -0.789 31.401 32.600 -0.683 0.000 1.377 150 M HN 0.228 nan 8.290 nan 0.000 0.415 151 R N -0.201 120.326 120.500 0.045 0.000 2.073 151 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 151 R C 1.419 177.788 176.300 0.114 0.000 1.134 151 R CA 2.094 58.301 56.100 0.179 0.000 0.952 151 R CB -0.489 29.919 30.300 0.180 0.000 0.850 151 R HN 0.298 nan 8.270 nan 0.000 0.433 152 D N -0.345 120.108 120.400 0.088 0.000 2.144 152 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 152 D C 1.626 178.019 176.300 0.155 0.000 0.984 152 D CA 0.940 54.997 54.000 0.095 0.000 0.834 152 D CB -0.409 40.428 40.800 0.062 0.000 0.955 152 D HN 0.272 nan 8.370 nan 0.000 0.465 153 Y N 2.115 122.409 120.300 -0.009 0.000 2.114 153 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 153 Y C 2.400 178.306 175.900 0.010 0.000 1.143 153 Y CA 1.547 59.644 58.100 -0.004 0.000 1.135 153 Y CB -0.446 37.964 38.460 -0.084 0.000 0.980 153 Y HN -0.179 nan 8.280 nan 0.000 0.499 154 R N -0.458 120.001 120.500 -0.069 0.000 2.103 154 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 154 R C 2.029 178.326 176.300 -0.006 0.000 1.142 154 R CA 1.822 57.882 56.100 -0.067 0.000 0.960 154 R CB -0.422 29.970 30.300 0.153 0.000 0.858 154 R HN 0.341 nan 8.270 nan 0.000 0.439 155 L N 0.976 122.229 121.223 0.049 0.000 1.994 155 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 155 L C 2.490 179.387 176.870 0.046 0.000 1.071 155 L CA 1.744 56.614 54.840 0.050 0.000 0.745 155 L CB -0.986 41.111 42.059 0.063 0.000 0.892 155 L HN 0.196 nan 8.230 nan 0.000 0.431 156 R N -1.232 119.316 120.500 0.080 0.000 2.081 156 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 156 R C 2.186 178.518 176.300 0.054 0.000 1.131 156 R CA 1.262 57.423 56.100 0.102 0.000 0.960 156 R CB -0.473 29.947 30.300 0.200 0.000 0.856 156 R HN 0.216 nan 8.270 nan 0.000 0.436 157 V N 0.256 120.170 119.914 0.000 0.000 2.358 157 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 157 V C 2.461 178.527 176.094 -0.048 0.000 1.047 157 V CA 2.012 64.278 62.300 -0.056 0.000 1.035 157 V CB -0.389 31.314 31.823 -0.201 0.000 0.658 157 V HN 0.385 nan 8.190 nan 0.000 0.452 158 S N 0.159 115.835 115.700 -0.041 0.000 2.370 158 S HA -0.315 4.154 4.470 -0.000 0.000 0.226 158 S C 1.891 176.479 174.600 -0.020 0.000 1.033 158 S CA 2.399 60.584 58.200 -0.026 0.000 1.011 158 S CB -0.507 62.688 63.200 -0.009 0.000 0.852 158 S HN 0.738 nan 8.310 nan 0.000 0.457 159 D N 0.584 120.980 120.400 -0.006 0.000 2.117 159 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 159 D C 2.057 178.346 176.300 -0.018 0.000 0.987 159 D CA 1.524 55.521 54.000 -0.005 0.000 0.829 159 D CB -0.535 40.273 40.800 0.014 0.000 0.961 159 D HN 0.474 nan 8.370 nan 0.000 0.460 160 A N -0.126 122.684 122.820 -0.016 0.000 1.877 160 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 160 A C 2.096 179.645 177.584 -0.058 0.000 1.186 160 A CA 1.082 53.102 52.037 -0.030 0.000 0.620 160 A CB -0.822 18.168 19.000 -0.017 0.000 0.822 160 A HN 0.318 nan 8.150 nan 0.000 0.443 161 L N 0.947 122.136 121.223 -0.057 0.000 2.079 161 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 161 L C 2.958 179.780 176.870 -0.080 0.000 1.081 161 L CA 2.325 57.123 54.840 -0.072 0.000 0.752 161 L CB -0.964 41.060 42.059 -0.058 0.000 0.896 161 L HN 0.621 nan 8.230 nan 0.000 0.433 162 S N -1.509 114.153 115.700 -0.064 0.000 2.419 162 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 162 S C 1.890 176.438 174.600 -0.087 0.000 1.016 162 S CA 0.598 58.758 58.200 -0.066 0.000 0.974 162 S CB -0.277 62.895 63.200 -0.046 0.000 0.786 162 S HN 0.299 nan 8.310 nan 0.000 0.492 163 K N 1.329 121.674 120.400 -0.091 0.000 2.288 163 K HA 0.202 4.522 4.320 -0.000 0.000 0.201 163 K C 0.571 177.073 176.600 -0.162 0.000 1.048 163 K CA 0.244 56.465 56.287 -0.109 0.000 0.956 163 K CB -0.648 31.796 32.500 -0.093 0.000 0.746 163 K HN 0.483 nan 8.250 nan 0.000 0.461 164 L N 3.162 124.274 121.223 -0.186 0.000 2.401 164 L HA 0.071 4.411 4.340 -0.000 0.000 0.283 164 L C -0.064 176.627 176.870 -0.298 0.000 1.151 164 L CA -0.187 54.489 54.840 -0.274 0.000 0.942 164 L CB -0.131 41.770 42.059 -0.263 0.000 1.283 164 L HN -0.076 nan 8.230 nan 0.000 0.442 165 T N 3.748 118.097 114.554 -0.342 0.000 2.913 165 T HA 0.213 4.563 4.350 -0.000 0.000 0.297 165 T C -2.018 172.424 174.700 -0.430 0.000 1.029 165 T CA -1.041 60.874 62.100 -0.307 0.000 1.104 165 T CB 0.553 69.263 68.868 -0.262 0.000 0.964 165 T HN 0.358 nan 8.240 nan 0.000 0.532 166 P HA -0.021 nan 4.420 nan 0.000 0.266 166 P C -0.810 176.337 177.300 -0.255 0.000 1.193 166 P CA -0.223 62.727 63.100 -0.250 0.000 0.770 166 P CB 0.458 32.112 31.700 -0.077 0.000 0.836 167 W N 3.253 124.571 121.300 0.031 0.000 2.419 167 W HA 0.166 4.826 4.660 -0.000 0.000 0.312 167 W C 1.032 177.621 176.519 0.116 0.000 1.323 167 W CA -0.574 56.812 57.345 0.068 0.000 1.293 167 W CB 0.364 29.884 29.460 0.098 0.000 1.324 167 W HN 0.242 nan 8.180 nan 0.000 0.512 168 K N 2.831 123.470 120.400 0.398 0.000 2.172 168 K HA 0.790 5.110 4.320 -0.000 0.000 0.276 168 K C 0.162 177.057 176.600 0.492 0.000 1.013 168 K CA -0.952 55.551 56.287 0.361 0.000 0.913 168 K CB 1.224 33.907 32.500 0.305 0.000 1.055 168 K HN 0.411 nan 8.250 nan 0.000 0.461 169 A N 3.838 126.826 122.820 0.279 0.000 2.466 169 A HA 0.228 4.548 4.320 -0.000 0.000 0.238 169 A C -1.929 175.587 177.584 -0.115 0.000 1.074 169 A CA -0.984 51.132 52.037 0.131 0.000 0.774 169 A CB -0.596 18.432 19.000 0.046 0.000 1.015 169 A HN 0.734 nan 8.150 nan 0.000 0.498 170 P HA 0.344 nan 4.420 nan 0.000 0.282 170 P C -2.772 174.231 177.300 -0.496 0.000 1.249 170 P CA -1.406 60.999 63.100 -1.159 0.000 0.806 170 P CB 0.481 31.590 31.700 -0.985 0.000 0.984 171 P HA 0.296 nan 4.420 nan 0.000 0.280 171 P C -2.331 174.935 177.300 -0.058 0.000 1.244 171 P CA -1.648 61.388 63.100 -0.107 0.000 0.784 171 P CB -0.234 31.463 31.700 -0.004 0.000 0.913 172 P HA 0.300 nan 4.420 nan 0.000 0.277 172 P C -0.164 177.090 177.300 -0.075 0.000 1.276 172 P CA -0.226 62.808 63.100 -0.110 0.000 0.788 172 P CB 0.925 32.574 31.700 -0.085 0.000 1.114 173 I N -0.758 119.752 120.570 -0.101 0.000 2.953 173 I HA 0.290 4.460 4.170 -0.000 0.000 0.325 173 I C 0.776 176.864 176.117 -0.048 0.000 1.421 173 I CA -0.574 60.694 61.300 -0.054 0.000 0.845 173 I CB 0.454 38.419 38.000 -0.059 0.000 2.186 173 I HN 0.264 nan 8.210 nan 0.000 0.604 174 A N 0.000 122.796 122.820 -0.041 0.000 2.254 174 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 174 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 174 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486