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 3e1j_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.097 176.300 -0.339 0.000 1.140 1 M CA 0.000 55.067 55.300 -0.388 0.000 0.988 1 M CB 0.000 32.314 32.600 -0.477 0.000 1.302 2 K N 2.550 122.842 120.400 -0.179 0.000 2.363 2 K HA 0.358 4.676 4.320 -0.004 0.000 0.289 2 K C 0.265 176.799 176.600 -0.109 0.000 1.063 2 K CA 0.276 56.486 56.287 -0.127 0.000 0.967 2 K CB 0.712 33.168 32.500 -0.074 0.000 0.987 2 K HN 0.811 nan 8.250 nan 0.000 0.473 3 G N 2.269 111.007 108.800 -0.103 0.000 2.580 3 G HA2 -0.027 3.930 3.960 -0.004 0.000 0.278 3 G HA3 -0.027 3.930 3.960 -0.004 0.000 0.278 3 G C -0.575 174.320 174.900 -0.008 0.000 1.212 3 G CA -0.492 44.578 45.100 -0.051 0.000 0.939 3 G HN 0.706 nan 8.290 nan 0.000 0.513 4 D N -0.722 119.694 120.400 0.028 0.000 2.390 4 D HA 0.047 4.684 4.640 -0.004 0.000 0.249 4 D C 1.387 177.731 176.300 0.073 0.000 1.144 4 D CA -0.008 54.030 54.000 0.064 0.000 0.880 4 D CB 1.010 41.874 40.800 0.106 0.000 1.182 4 D HN 0.174 nan 8.370 nan 0.000 0.451 5 T N 3.827 118.411 114.554 0.049 0.000 2.720 5 T HA -0.211 4.136 4.350 -0.004 0.000 0.268 5 T C 1.779 176.482 174.700 0.006 0.000 1.037 5 T CA 1.398 63.508 62.100 0.017 0.000 1.144 5 T CB -0.006 68.859 68.868 -0.005 0.000 0.864 5 T HN 0.498 nan 8.240 nan 0.000 0.444 6 K N 0.669 121.084 120.400 0.025 0.000 2.148 6 K HA -0.021 4.297 4.320 -0.004 0.000 0.204 6 K C 2.141 178.761 176.600 0.033 0.000 1.050 6 K CA 0.674 56.905 56.287 -0.093 0.000 0.942 6 K CB -0.258 32.104 32.500 -0.229 0.000 0.724 6 K HN 0.111 nan 8.250 nan 0.000 0.446 7 V N 1.487 121.559 119.914 0.263 0.000 2.332 7 V HA -0.274 3.844 4.120 -0.004 0.000 0.248 7 V C 2.195 178.395 176.094 0.176 0.000 1.055 7 V CA 1.865 64.351 62.300 0.309 0.000 1.038 7 V CB -0.349 31.621 31.823 0.245 0.000 0.651 7 V HN 0.333 nan 8.190 nan 0.000 0.450 8 I N 0.279 120.905 120.570 0.092 0.000 2.226 8 I HA -0.223 3.944 4.170 -0.004 0.000 0.245 8 I C 2.393 178.512 176.117 0.004 0.000 1.100 8 I CA 1.382 62.711 61.300 0.047 0.000 1.374 8 I CB -0.540 37.473 38.000 0.022 0.000 1.057 8 I HN 0.358 nan 8.210 nan 0.000 0.413 9 N N 0.264 118.931 118.700 -0.055 0.000 2.104 9 N HA -0.221 4.516 4.740 -0.004 0.000 0.190 9 N C 1.875 177.302 175.510 -0.139 0.000 1.024 9 N CA 1.613 54.578 53.050 -0.140 0.000 0.853 9 N CB -0.485 37.851 38.487 -0.252 0.000 1.008 9 N HN 0.324 nan 8.380 nan 0.000 0.424 10 Y N 1.054 121.299 120.300 -0.091 0.000 2.145 10 Y HA -0.087 4.460 4.550 -0.004 0.000 0.286 10 Y C 2.187 178.001 175.900 -0.143 0.000 1.145 10 Y CA 0.594 58.633 58.100 -0.101 0.000 1.148 10 Y CB -0.624 37.799 38.460 -0.061 0.000 0.981 10 Y HN -0.041 nan 8.280 nan 0.000 0.507 11 L N 0.315 121.573 121.223 0.058 0.000 2.043 11 L HA -0.271 4.067 4.340 -0.004 0.000 0.212 11 L C 2.050 178.797 176.870 -0.206 0.000 1.075 11 L CA 1.638 56.419 54.840 -0.099 0.000 0.752 11 L CB -1.277 40.813 42.059 0.053 0.000 0.891 11 L HN 0.274 nan 8.230 nan 0.000 0.432 12 N N -0.489 118.154 118.700 -0.095 0.000 2.188 12 N HA -0.194 4.544 4.740 -0.004 0.000 0.184 12 N C 1.885 177.327 175.510 -0.113 0.000 1.018 12 N CA 1.001 53.997 53.050 -0.090 0.000 0.858 12 N CB 0.001 38.454 38.487 -0.056 0.000 0.989 12 N HN 0.399 nan 8.380 nan 0.000 0.426 13 K N 1.079 121.415 120.400 -0.107 0.000 2.025 13 K HA -0.003 4.315 4.320 -0.004 0.000 0.207 13 K C 2.080 178.612 176.600 -0.113 0.000 1.049 13 K CA 0.711 56.948 56.287 -0.084 0.000 0.933 13 K CB -0.083 32.386 32.500 -0.050 0.000 0.714 13 K HN 0.044 nan 8.250 nan 0.000 0.438 14 L N 0.925 122.021 121.223 -0.210 0.000 2.012 14 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 14 L C 2.528 179.194 176.870 -0.341 0.000 1.073 14 L CA 0.672 55.315 54.840 -0.329 0.000 0.748 14 L CB -0.664 41.027 42.059 -0.613 0.000 0.891 14 L HN 0.278 nan 8.230 nan 0.000 0.431 15 L N 0.684 121.642 121.223 -0.442 0.000 2.043 15 L HA -0.140 4.198 4.340 -0.004 0.000 0.212 15 L C 2.353 179.217 176.870 -0.010 0.000 1.075 15 L CA 2.256 57.035 54.840 -0.102 0.000 0.752 15 L CB -1.221 40.814 42.059 -0.040 0.000 0.891 15 L HN 0.161 nan 8.230 nan 0.000 0.432 16 G N -0.825 107.948 108.800 -0.046 0.000 2.440 16 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.218 16 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.218 16 G C 1.446 176.348 174.900 0.002 0.000 1.154 16 G CA 0.879 45.968 45.100 -0.019 0.000 0.767 16 G HN 0.483 nan 8.290 nan 0.000 0.552 17 N N 0.793 119.496 118.700 0.004 0.000 2.084 17 N HA -0.063 4.675 4.740 -0.004 0.000 0.190 17 N C 2.159 177.713 175.510 0.073 0.000 1.030 17 N CA 1.058 54.128 53.050 0.034 0.000 0.849 17 N CB -0.251 38.262 38.487 0.043 0.000 1.012 17 N HN 0.308 nan 8.380 nan 0.000 0.423 18 E N 1.230 121.502 120.200 0.121 0.000 2.106 18 E HA -0.083 4.265 4.350 -0.004 0.000 0.192 18 E C 2.089 178.756 176.600 0.112 0.000 0.984 18 E CA 0.451 56.958 56.400 0.178 0.000 0.806 18 E CB -0.254 29.614 29.700 0.280 0.000 0.750 18 E HN 0.479 nan 8.360 nan 0.000 0.458 19 L N -0.337 120.932 121.223 0.076 0.000 2.217 19 L HA 0.032 4.369 4.340 -0.004 0.000 0.211 19 L C 2.493 179.371 176.870 0.015 0.000 1.107 19 L CA 1.042 55.907 54.840 0.041 0.000 0.783 19 L CB -1.201 40.876 42.059 0.029 0.000 0.919 19 L HN -0.040 nan 8.230 nan 0.000 0.442 20 V N 1.061 120.979 119.914 0.007 0.000 2.358 20 V HA -0.126 3.992 4.120 -0.004 0.000 0.246 20 V C 2.867 178.935 176.094 -0.043 0.000 1.047 20 V CA 1.733 64.020 62.300 -0.022 0.000 1.035 20 V CB -0.589 31.217 31.823 -0.029 0.000 0.658 20 V HN 0.446 nan 8.190 nan 0.000 0.452 21 A N 0.423 123.232 122.820 -0.018 0.000 1.908 21 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 21 A C 2.190 179.797 177.584 0.040 0.000 1.181 21 A CA 2.330 54.333 52.037 -0.056 0.000 0.627 21 A CB -0.791 18.253 19.000 0.072 0.000 0.818 21 A HN 0.641 nan 8.150 nan 0.000 0.445 22 I N 0.098 120.725 120.570 0.095 0.000 2.118 22 I HA -0.375 3.792 4.170 -0.004 0.000 0.241 22 I C 2.371 178.545 176.117 0.094 0.000 1.070 22 I CA 2.036 63.398 61.300 0.103 0.000 1.327 22 I CB -0.560 37.462 38.000 0.036 0.000 1.034 22 I HN 0.484 nan 8.210 nan 0.000 0.405 23 N N -0.212 118.501 118.700 0.021 0.000 2.142 23 N HA -0.251 4.487 4.740 -0.004 0.000 0.186 23 N C 1.894 177.390 175.510 -0.024 0.000 1.023 23 N CA 0.927 53.981 53.050 0.008 0.000 0.852 23 N CB -0.125 38.342 38.487 -0.034 0.000 0.998 23 N HN 0.432 nan 8.380 nan 0.000 0.424 24 Q N 0.129 119.851 119.800 -0.131 0.000 2.079 24 Q HA -0.167 4.170 4.340 -0.004 0.000 0.200 24 Q C 1.438 177.220 176.000 -0.364 0.000 0.974 24 Q CA 1.312 56.912 55.803 -0.339 0.000 0.840 24 Q CB 0.000 28.503 28.738 -0.393 0.000 0.898 24 Q HN 0.384 nan 8.270 nan 0.000 0.430 25 Y N -0.597 119.642 120.300 -0.102 0.000 2.181 25 Y HA -0.196 4.351 4.550 -0.004 0.000 0.288 25 Y C 1.894 177.806 175.900 0.021 0.000 1.146 25 Y CA 1.115 59.209 58.100 -0.009 0.000 1.164 25 Y CB -0.566 37.895 38.460 0.002 0.000 0.982 25 Y HN 0.212 nan 8.280 nan 0.000 0.515 26 F N -0.503 119.500 119.950 0.087 0.000 2.102 26 F HA -0.224 4.301 4.527 -0.003 0.000 0.298 26 F C 2.390 178.202 175.800 0.019 0.000 1.105 26 F CA 1.243 59.277 58.000 0.056 0.000 1.239 26 F CB -0.510 38.501 39.000 0.018 0.000 0.991 26 F HN -0.027 nan 8.300 nan 0.000 0.474 27 L N -0.566 120.740 121.223 0.138 0.000 2.012 27 L HA -0.313 4.024 4.340 -0.004 0.000 0.210 27 L C 2.448 179.262 176.870 -0.094 0.000 1.073 27 L CA 1.976 56.817 54.840 0.002 0.000 0.748 27 L CB -0.729 41.298 42.059 -0.054 0.000 0.891 27 L HN 0.277 nan 8.230 nan 0.000 0.431 28 H N -1.036 117.947 119.070 -0.146 0.000 2.319 28 H HA -0.197 4.357 4.556 -0.003 0.000 0.299 28 H C 2.287 177.355 175.328 -0.434 0.000 1.092 28 H CA 0.942 56.774 56.048 -0.359 0.000 1.302 28 H CB 0.000 29.696 29.762 -0.110 0.000 1.373 28 H HN 0.530 nan 8.280 nan 0.000 0.497 29 A N 1.513 124.353 122.820 0.033 0.000 1.884 29 A HA -0.238 4.080 4.320 -0.004 0.000 0.219 29 A C 2.260 179.788 177.584 -0.094 0.000 1.197 29 A CA 1.818 53.886 52.037 0.052 0.000 0.637 29 A CB -0.322 18.632 19.000 -0.076 0.000 0.827 29 A HN 0.314 nan 8.150 nan 0.000 0.450 30 R N -1.193 119.168 120.500 -0.232 0.000 2.193 30 R HA 0.114 4.452 4.340 -0.004 0.000 0.213 30 R C 2.080 178.218 176.300 -0.271 0.000 1.055 30 R CA 0.966 56.938 56.100 -0.214 0.000 0.995 30 R CB -0.523 29.672 30.300 -0.176 0.000 0.893 30 R HN 0.635 nan 8.270 nan 0.000 0.459 31 M N -0.223 119.123 119.600 -0.423 0.000 2.077 31 M HA -0.085 4.393 4.480 -0.004 0.000 0.261 31 M C 1.913 177.733 176.300 -0.799 0.000 1.070 31 M CA 1.888 56.724 55.300 -0.773 0.000 1.125 31 M CB -0.421 31.618 32.600 -0.935 0.000 1.339 31 M HN 0.003 nan 8.290 nan 0.000 0.409 32 F N 0.432 120.197 119.950 -0.308 0.000 2.120 32 F HA -0.323 4.201 4.527 -0.004 0.000 0.300 32 F C 2.588 178.380 175.800 -0.014 0.000 1.095 32 F CA 1.360 59.344 58.000 -0.027 0.000 1.249 32 F CB -0.472 38.575 39.000 0.079 0.000 0.995 32 F HN 0.147 nan 8.300 nan 0.000 0.480 33 K N 0.909 121.362 120.400 0.088 0.000 2.026 33 K HA -0.235 4.083 4.320 -0.004 0.000 0.208 33 K C 2.036 178.646 176.600 0.016 0.000 1.048 33 K CA 1.604 57.911 56.287 0.034 0.000 0.929 33 K CB -0.390 32.086 32.500 -0.040 0.000 0.713 33 K HN 0.159 nan 8.250 nan 0.000 0.439 34 N N -0.178 118.472 118.700 -0.083 0.000 2.069 34 N HA -0.181 4.556 4.740 -0.004 0.000 0.191 34 N C 1.207 176.774 175.510 0.094 0.000 1.031 34 N CA 1.351 54.361 53.050 -0.066 0.000 0.852 34 N CB -0.108 38.262 38.487 -0.196 0.000 1.018 34 N HN 0.368 nan 8.380 nan 0.000 0.423 35 W N 0.375 121.720 121.300 0.075 0.000 2.721 35 W HA 0.171 4.831 4.660 0.000 0.000 0.245 35 W C 1.599 178.161 176.519 0.071 0.000 1.276 35 W CA 1.096 58.491 57.345 0.083 0.000 1.342 35 W CB -1.146 28.392 29.460 0.130 0.000 1.135 35 W HN 0.368 nan 8.180 nan 0.000 0.654 36 G N -0.288 108.666 108.800 0.256 0.000 2.157 36 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.248 36 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.248 36 G C 0.073 175.053 174.900 0.135 0.000 0.979 36 G CA -0.208 44.983 45.100 0.152 0.000 0.650 36 G HN 0.044 nan 8.290 nan 0.000 0.529 37 L N 0.981 122.324 121.223 0.201 0.000 2.533 37 L HA 0.389 4.727 4.340 -0.004 0.000 0.239 37 L C 1.830 178.744 176.870 0.073 0.000 1.376 37 L CA 0.465 55.383 54.840 0.129 0.000 1.240 37 L CB 0.054 42.237 42.059 0.207 0.000 1.487 37 L HN 0.261 nan 8.230 nan 0.000 0.419 38 K N 0.124 120.549 120.400 0.042 0.000 2.144 38 K HA -0.202 4.116 4.320 -0.004 0.000 0.209 38 K C 2.250 178.848 176.600 -0.003 0.000 1.047 38 K CA 1.431 57.727 56.287 0.016 0.000 0.927 38 K CB 0.054 32.553 32.500 -0.002 0.000 0.716 38 K HN 0.241 nan 8.250 nan 0.000 0.454 39 R N -0.201 120.285 120.500 -0.022 0.000 2.093 39 R HA -0.022 4.316 4.340 -0.004 0.000 0.224 39 R C 1.832 178.124 176.300 -0.013 0.000 1.101 39 R CA 0.848 56.931 56.100 -0.028 0.000 0.979 39 R CB -0.225 30.047 30.300 -0.048 0.000 0.877 39 R HN 0.159 nan 8.270 nan 0.000 0.441 40 L N 1.366 122.559 121.223 -0.050 0.000 2.156 40 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 40 L C 2.021 178.939 176.870 0.080 0.000 1.095 40 L CA 1.574 56.361 54.840 -0.089 0.000 0.770 40 L CB -1.139 40.562 42.059 -0.597 0.000 0.914 40 L HN 0.230 nan 8.230 nan 0.000 0.439 41 N N -0.475 118.301 118.700 0.127 0.000 2.106 41 N HA -0.195 4.543 4.740 -0.004 0.000 0.188 41 N C 1.473 177.020 175.510 0.060 0.000 1.029 41 N CA 1.555 54.691 53.050 0.142 0.000 0.848 41 N CB 0.019 38.547 38.487 0.068 0.000 1.007 41 N HN 0.210 nan 8.380 nan 0.000 0.423 42 D N -0.250 120.155 120.400 0.007 0.000 2.104 42 D HA -0.129 4.509 4.640 -0.004 0.000 0.194 42 D C 2.059 178.355 176.300 -0.006 0.000 0.994 42 D CA 1.073 55.067 54.000 -0.010 0.000 0.830 42 D CB -0.573 40.200 40.800 -0.045 0.000 0.959 42 D HN 0.151 nan 8.370 nan 0.000 0.452 43 V N 1.435 121.294 119.914 -0.093 0.000 2.307 43 V HA -0.172 3.945 4.120 -0.004 0.000 0.245 43 V C 2.351 178.280 176.094 -0.276 0.000 1.045 43 V CA 1.524 63.651 62.300 -0.288 0.000 1.024 43 V CB -0.357 31.100 31.823 -0.609 0.000 0.651 43 V HN 0.187 nan 8.190 nan 0.000 0.449 44 E N -0.778 119.348 120.200 -0.123 0.000 2.150 44 E HA -0.237 4.111 4.350 -0.004 0.000 0.193 44 E C 2.060 178.610 176.600 -0.084 0.000 0.985 44 E CA 1.445 57.800 56.400 -0.075 0.000 0.814 44 E CB -0.258 29.610 29.700 0.280 0.000 0.752 44 E HN 0.769 nan 8.360 nan 0.000 0.466 45 Y N 1.312 121.536 120.300 -0.127 0.000 2.128 45 Y HA -0.301 4.246 4.550 -0.004 0.000 0.284 45 Y C 2.492 178.332 175.900 -0.100 0.000 1.154 45 Y CA 2.324 60.341 58.100 -0.138 0.000 1.149 45 Y CB -0.516 37.861 38.460 -0.140 0.000 0.976 45 Y HN 0.125 nan 8.280 nan 0.000 0.505 46 H N -0.001 118.995 119.070 -0.125 0.000 2.390 46 H HA -0.158 4.395 4.556 -0.004 0.000 0.298 46 H C 1.981 177.090 175.328 -0.366 0.000 1.106 46 H CA 2.400 58.314 56.048 -0.224 0.000 1.297 46 H CB -0.115 29.546 29.762 -0.168 0.000 1.375 46 H HN 0.540 nan 8.280 nan 0.000 0.509 47 E N -0.856 119.024 120.200 -0.533 0.000 2.152 47 E HA -0.134 4.213 4.350 -0.004 0.000 0.192 47 E C 2.399 178.619 176.600 -0.634 0.000 0.983 47 E CA 0.797 56.696 56.400 -0.837 0.000 0.818 47 E CB -0.049 28.805 29.700 -1.411 0.000 0.758 47 E HN 0.331 nan 8.360 nan 0.000 0.467 48 S N 0.439 115.890 115.700 -0.415 0.000 2.359 48 S HA -0.162 4.305 4.470 -0.004 0.000 0.224 48 S C 1.875 176.336 174.600 -0.232 0.000 1.035 48 S CA 0.941 59.057 58.200 -0.140 0.000 1.018 48 S CB -0.100 63.125 63.200 0.043 0.000 0.876 48 S HN 0.140 nan 8.310 nan 0.000 0.448 49 I N 1.854 122.183 120.570 -0.402 0.000 2.264 49 I HA -0.129 4.039 4.170 -0.004 0.000 0.248 49 I C 2.175 178.077 176.117 -0.359 0.000 1.111 49 I CA 1.360 62.439 61.300 -0.368 0.000 1.382 49 I CB -1.672 36.087 38.000 -0.401 0.000 1.060 49 I HN 0.314 nan 8.210 nan 0.000 0.418 50 D N 0.618 120.741 120.400 -0.462 0.000 2.104 50 D HA -0.185 4.453 4.640 -0.004 0.000 0.194 50 D C 2.072 178.049 176.300 -0.538 0.000 0.994 50 D CA 1.128 54.843 54.000 -0.474 0.000 0.830 50 D CB 0.158 40.740 40.800 -0.364 0.000 0.959 50 D HN 0.199 nan 8.370 nan 0.000 0.452 51 E N -0.346 119.691 120.200 -0.271 0.000 2.204 51 E HA -0.125 4.223 4.350 -0.004 0.000 0.194 51 E C 2.170 178.731 176.600 -0.065 0.000 0.989 51 E CA 0.480 56.829 56.400 -0.085 0.000 0.824 51 E CB -0.261 29.525 29.700 0.143 0.000 0.756 51 E HN 0.496 nan 8.360 nan 0.000 0.477 52 M N 0.513 120.045 119.600 -0.112 0.000 2.117 52 M HA -0.148 4.330 4.480 -0.004 0.000 0.262 52 M C 2.135 178.388 176.300 -0.079 0.000 1.065 52 M CA 1.410 56.665 55.300 -0.076 0.000 1.114 52 M CB -0.187 32.354 32.600 -0.099 0.000 1.361 52 M HN -0.044 nan 8.290 nan 0.000 0.408 53 K N -0.531 119.773 120.400 -0.159 0.000 2.063 53 K HA -0.188 4.130 4.320 -0.004 0.000 0.208 53 K C 1.682 178.258 176.600 -0.040 0.000 1.048 53 K CA 1.621 57.833 56.287 -0.125 0.000 0.928 53 K CB -0.483 31.909 32.500 -0.181 0.000 0.713 53 K HN 0.593 nan 8.250 nan 0.000 0.442 54 H N 0.091 119.113 119.070 -0.079 0.000 2.326 54 H HA -0.066 4.487 4.556 -0.004 0.000 0.301 54 H C 2.273 177.514 175.328 -0.146 0.000 1.081 54 H CA 0.672 56.626 56.048 -0.158 0.000 1.334 54 H CB -0.001 29.726 29.762 -0.057 0.000 1.385 54 H HN 0.272 nan 8.280 nan 0.000 0.504 55 A N 1.121 124.039 122.820 0.165 0.000 1.883 55 A HA -0.268 4.049 4.320 -0.004 0.000 0.217 55 A C 2.037 179.694 177.584 0.122 0.000 1.186 55 A CA 2.033 54.194 52.037 0.206 0.000 0.624 55 A CB -0.532 18.551 19.000 0.139 0.000 0.822 55 A HN 0.406 nan 8.150 nan 0.000 0.444 56 D N -0.563 119.866 120.400 0.047 0.000 2.116 56 D HA -0.176 4.461 4.640 -0.004 0.000 0.193 56 D C 2.172 178.480 176.300 0.013 0.000 0.998 56 D CA 1.556 55.571 54.000 0.024 0.000 0.836 56 D CB -0.228 40.569 40.800 -0.005 0.000 0.951 56 D HN 0.469 nan 8.370 nan 0.000 0.449 57 R N -1.261 119.210 120.500 -0.049 0.000 2.081 57 R HA -0.146 4.191 4.340 -0.004 0.000 0.235 57 R C 2.473 178.742 176.300 -0.052 0.000 1.131 57 R CA 1.159 57.202 56.100 -0.096 0.000 0.960 57 R CB -0.414 29.777 30.300 -0.180 0.000 0.856 57 R HN 0.325 nan 8.270 nan 0.000 0.436 58 Y N 0.785 121.121 120.300 0.061 0.000 2.145 58 Y HA -0.170 4.378 4.550 -0.004 0.000 0.286 58 Y C 2.168 178.103 175.900 0.059 0.000 1.145 58 Y CA 0.869 59.004 58.100 0.060 0.000 1.148 58 Y CB -0.496 37.999 38.460 0.059 0.000 0.981 58 Y HN -0.013 nan 8.280 nan 0.000 0.507 59 I N -0.067 120.628 120.570 0.208 0.000 2.179 59 I HA -0.296 3.872 4.170 -0.004 0.000 0.242 59 I C 2.175 178.361 176.117 0.115 0.000 1.088 59 I CA 1.613 62.993 61.300 0.134 0.000 1.357 59 I CB -0.361 37.695 38.000 0.093 0.000 1.051 59 I HN 0.257 nan 8.210 nan 0.000 0.409 60 E N 0.030 120.287 120.200 0.096 0.000 2.150 60 E HA -0.251 4.096 4.350 -0.004 0.000 0.193 60 E C 2.183 178.866 176.600 0.137 0.000 0.985 60 E CA 0.798 57.252 56.400 0.089 0.000 0.814 60 E CB -0.013 29.715 29.700 0.046 0.000 0.752 60 E HN 0.239 nan 8.360 nan 0.000 0.466 61 R N 1.146 121.738 120.500 0.153 0.000 2.062 61 R HA -0.012 4.325 4.340 -0.004 0.000 0.226 61 R C 2.041 178.473 176.300 0.219 0.000 1.125 61 R CA 0.957 57.183 56.100 0.210 0.000 0.966 61 R CB -0.384 30.030 30.300 0.190 0.000 0.861 61 R HN 0.094 nan 8.270 nan 0.000 0.433 62 I N 0.394 121.066 120.570 0.171 0.000 2.194 62 I HA -0.295 3.873 4.170 -0.004 0.000 0.246 62 I C 1.622 177.797 176.117 0.097 0.000 1.093 62 I CA 0.858 62.229 61.300 0.119 0.000 1.355 62 I CB -0.306 37.752 38.000 0.095 0.000 1.046 62 I HN 0.181 nan 8.210 nan 0.000 0.413 63 L N -0.155 121.138 121.223 0.117 0.000 2.056 63 L HA -0.205 4.133 4.340 -0.004 0.000 0.207 63 L C 2.315 179.263 176.870 0.131 0.000 1.078 63 L CA 1.796 56.697 54.840 0.102 0.000 0.749 63 L CB -1.300 40.819 42.059 0.100 0.000 0.901 63 L HN 0.214 nan 8.230 nan 0.000 0.433 64 F N 0.070 120.039 119.950 0.033 0.000 2.134 64 F HA -0.170 4.355 4.527 -0.004 0.000 0.299 64 F C 2.025 177.842 175.800 0.029 0.000 1.097 64 F CA 1.388 59.405 58.000 0.029 0.000 1.264 64 F CB -0.314 38.704 39.000 0.030 0.000 1.001 64 F HN -0.014 nan 8.300 nan 0.000 0.479 65 L N 0.428 121.566 121.223 -0.141 0.000 2.610 65 L HA -0.008 4.329 4.340 -0.004 0.000 0.232 65 L C 0.418 177.193 176.870 -0.159 0.000 1.149 65 L CA 0.793 55.490 54.840 -0.238 0.000 0.872 65 L CB -0.863 41.169 42.059 -0.045 0.000 0.992 65 L HN 0.242 nan 8.230 nan 0.000 0.447 66 E N -0.880 119.255 120.200 -0.108 0.000 2.694 66 E HA -0.158 4.190 4.350 -0.004 0.000 0.272 66 E C 0.618 177.200 176.600 -0.030 0.000 1.040 66 E CA 0.250 56.612 56.400 -0.063 0.000 0.809 66 E CB -1.653 27.995 29.700 -0.087 0.000 1.389 66 E HN 0.620 nan 8.360 nan 0.000 0.413 67 G N -0.174 108.621 108.800 -0.009 0.000 2.552 67 G HA2 0.613 4.571 3.960 -0.004 0.000 0.318 67 G HA3 0.613 4.571 3.960 -0.004 0.000 0.318 67 G C -0.755 174.150 174.900 0.009 0.000 1.240 67 G CA -0.795 44.304 45.100 -0.001 0.000 1.002 67 G HN -0.017 nan 8.290 nan 0.000 0.493 68 L N 1.709 122.934 121.223 0.004 0.000 2.277 68 L HA 0.393 4.730 4.340 -0.004 0.000 0.284 68 L C -2.031 174.845 176.870 0.010 0.000 1.028 68 L CA -2.381 52.463 54.840 0.006 0.000 0.835 68 L CB 0.938 42.995 42.059 -0.002 0.000 1.215 68 L HN 0.213 nan 8.230 nan 0.000 0.425 69 P HA 0.091 nan 4.420 nan 0.000 0.268 69 P C -0.387 176.920 177.300 0.012 0.000 1.204 69 P CA -0.107 63.008 63.100 0.026 0.000 0.768 69 P CB 0.515 32.241 31.700 0.043 0.000 0.842 70 N N 3.065 121.767 118.700 0.004 0.000 2.546 70 N HA 0.176 4.914 4.740 -0.004 0.000 0.238 70 N C -0.383 175.126 175.510 -0.001 0.000 0.984 70 N CA -0.223 52.824 53.050 -0.005 0.000 0.935 70 N CB -0.018 38.458 38.487 -0.017 0.000 1.122 70 N HN 0.145 nan 8.380 nan 0.000 0.510 71 L N 2.637 123.860 121.223 0.001 0.000 2.769 71 L HA 0.275 4.612 4.340 -0.004 0.000 0.240 71 L C 1.811 178.677 176.870 -0.007 0.000 1.163 71 L CA 0.137 54.978 54.840 0.001 0.000 0.962 71 L CB 0.332 42.394 42.059 0.004 0.000 1.258 71 L HN 0.508 nan 8.230 nan 0.000 0.513 72 Q N -0.050 119.744 119.800 -0.010 0.000 2.165 72 Q HA 0.037 4.375 4.340 -0.004 0.000 0.197 72 Q C 0.001 175.993 176.000 -0.014 0.000 0.952 72 Q CA 1.057 56.853 55.803 -0.012 0.000 0.848 72 Q CB 0.439 29.170 28.738 -0.012 0.000 0.931 72 Q HN 0.262 nan 8.270 nan 0.000 0.470 73 D N 0.730 121.120 120.400 -0.016 0.000 2.264 73 D HA 0.282 4.920 4.640 -0.004 0.000 0.250 73 D C -0.995 175.295 176.300 -0.017 0.000 1.113 73 D CA -0.198 53.791 54.000 -0.018 0.000 0.871 73 D CB 1.445 42.233 40.800 -0.022 0.000 1.167 73 D HN 0.129 nan 8.370 nan 0.000 0.447 74 L N 2.129 123.342 121.223 -0.017 0.000 2.372 74 L HA 0.484 4.822 4.340 -0.004 0.000 0.274 74 L C 0.506 177.365 176.870 -0.018 0.000 0.988 74 L CA -0.383 54.447 54.840 -0.017 0.000 0.833 74 L CB 1.692 43.739 42.059 -0.019 0.000 1.236 74 L HN 0.405 nan 8.230 nan 0.000 0.410 75 G N 2.791 111.581 108.800 -0.017 0.000 2.683 75 G HA2 0.068 4.026 3.960 -0.004 0.000 0.260 75 G HA3 0.068 4.026 3.960 -0.004 0.000 0.260 75 G C -0.503 174.386 174.900 -0.018 0.000 1.238 75 G CA -0.620 44.469 45.100 -0.017 0.000 0.934 75 G HN 0.703 nan 8.290 nan 0.000 0.534 76 K N -0.262 120.128 120.400 -0.015 0.000 2.402 76 K HA 0.134 4.452 4.320 -0.004 0.000 0.285 76 K C -0.308 176.279 176.600 -0.022 0.000 1.054 76 K CA -0.513 55.765 56.287 -0.015 0.000 1.001 76 K CB 0.113 32.607 32.500 -0.009 0.000 0.946 76 K HN 0.081 nan 8.250 nan 0.000 0.473 77 L N 3.972 125.178 121.223 -0.028 0.000 2.397 77 L HA 0.135 4.472 4.340 -0.004 0.000 0.271 77 L C 0.092 176.948 176.870 -0.022 0.000 1.148 77 L CA 0.378 55.192 54.840 -0.042 0.000 0.825 77 L CB 0.771 42.798 42.059 -0.052 0.000 1.117 77 L HN 0.601 nan 8.230 nan 0.000 0.456 78 N N 3.168 121.858 118.700 -0.016 0.000 2.540 78 N HA 0.282 5.020 4.740 -0.004 0.000 0.275 78 N C 0.239 175.788 175.510 0.065 0.000 1.053 78 N CA -0.416 52.647 53.050 0.023 0.000 0.876 78 N CB 0.719 39.224 38.487 0.030 0.000 1.284 78 N HN 0.344 nan 8.380 nan 0.000 0.518 79 I N 1.369 121.986 120.570 0.079 0.000 2.296 79 I HA 0.312 4.480 4.170 -0.004 0.000 0.242 79 I C 1.420 177.683 176.117 0.244 0.000 1.087 79 I CA 1.334 62.736 61.300 0.170 0.000 1.393 79 I CB -1.724 36.325 38.000 0.081 0.000 1.093 79 I HN 0.729 nan 8.210 nan 0.000 0.421 80 G N 1.112 109.991 108.800 0.131 0.000 2.730 80 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.686 80 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.686 80 G C 0.055 175.025 174.900 0.118 0.000 1.343 80 G CA -0.140 45.023 45.100 0.106 0.000 0.826 80 G HN 0.367 nan 8.290 nan 0.000 0.582 81 E N -0.267 120.007 120.200 0.124 0.000 2.485 81 E HA 0.237 4.585 4.350 -0.004 0.000 0.213 81 E C 0.341 177.087 176.600 0.244 0.000 0.923 81 E CA 0.682 57.188 56.400 0.177 0.000 1.054 81 E CB 0.560 30.333 29.700 0.121 0.000 1.077 81 E HN 0.787 nan 8.360 nan 0.000 0.509 82 D N -1.741 118.761 120.400 0.170 0.000 2.531 82 D HA 0.176 4.814 4.640 -0.004 0.000 0.244 82 D C 0.939 177.361 176.300 0.203 0.000 1.090 82 D CA -0.827 53.250 54.000 0.127 0.000 0.989 82 D CB 1.202 42.004 40.800 0.003 0.000 1.433 82 D HN -0.270 nan 8.370 nan 0.000 0.492 83 V N 0.129 120.192 119.914 0.248 0.000 2.231 83 V HA -0.302 3.815 4.120 -0.004 0.000 0.250 83 V C 2.349 178.547 176.094 0.174 0.000 1.058 83 V CA 2.404 64.921 62.300 0.362 0.000 1.022 83 V CB -0.835 31.166 31.823 0.298 0.000 0.640 83 V HN 0.742 nan 8.190 nan 0.000 0.445 84 E N -0.304 119.926 120.200 0.051 0.000 2.049 84 E HA -0.317 4.031 4.350 -0.004 0.000 0.198 84 E C 2.350 178.963 176.600 0.022 0.000 1.007 84 E CA 1.943 58.336 56.400 -0.012 0.000 0.809 84 E CB -0.157 29.513 29.700 -0.049 0.000 0.749 84 E HN 0.694 nan 8.360 nan 0.000 0.450 85 E N -0.160 120.062 120.200 0.036 0.000 2.097 85 E HA -0.229 4.119 4.350 -0.004 0.000 0.196 85 E C 2.264 178.890 176.600 0.042 0.000 1.000 85 E CA 1.984 58.408 56.400 0.041 0.000 0.804 85 E CB -0.067 29.663 29.700 0.050 0.000 0.740 85 E HN 0.393 nan 8.360 nan 0.000 0.454 86 M N -0.911 118.699 119.600 0.017 0.000 2.236 86 M HA -0.061 4.417 4.480 -0.004 0.000 0.266 86 M C 1.884 178.160 176.300 -0.040 0.000 1.070 86 M CA 0.909 56.113 55.300 -0.161 0.000 1.137 86 M CB -0.257 31.951 32.600 -0.653 0.000 1.378 86 M HN 0.046 nan 8.290 nan 0.000 0.426 87 L N 1.041 122.318 121.223 0.089 0.000 2.056 87 L HA -0.018 4.320 4.340 -0.004 0.000 0.207 87 L C 2.789 179.732 176.870 0.121 0.000 1.078 87 L CA 1.770 56.702 54.840 0.154 0.000 0.749 87 L CB -1.133 40.982 42.059 0.093 0.000 0.901 87 L HN 0.341 nan 8.230 nan 0.000 0.433 88 R N -1.485 119.057 120.500 0.070 0.000 2.096 88 R HA -0.146 4.192 4.340 -0.004 0.000 0.235 88 R C 2.576 178.923 176.300 0.079 0.000 1.127 88 R CA 1.398 57.532 56.100 0.057 0.000 0.968 88 R CB -0.194 30.125 30.300 0.031 0.000 0.861 88 R HN 0.313 nan 8.270 nan 0.000 0.440 89 S N 0.339 116.098 115.700 0.099 0.000 2.387 89 S HA -0.123 4.344 4.470 -0.004 0.000 0.226 89 S C 1.260 175.924 174.600 0.106 0.000 1.026 89 S CA 1.357 59.621 58.200 0.107 0.000 0.972 89 S CB -0.121 63.165 63.200 0.142 0.000 0.814 89 S HN 0.282 nan 8.310 nan 0.000 0.477 90 D N 1.225 121.718 120.400 0.154 0.000 2.117 90 D HA -0.083 4.554 4.640 -0.004 0.000 0.197 90 D C 1.920 178.295 176.300 0.125 0.000 0.987 90 D CA 0.899 54.951 54.000 0.087 0.000 0.829 90 D CB -0.532 40.400 40.800 0.220 0.000 0.961 90 D HN 0.369 nan 8.370 nan 0.000 0.460 91 L N 1.178 122.494 121.223 0.156 0.000 2.017 91 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 91 L C 2.165 179.096 176.870 0.101 0.000 1.073 91 L CA 1.922 56.847 54.840 0.142 0.000 0.745 91 L CB -0.856 41.271 42.059 0.112 0.000 0.894 91 L HN -0.027 nan 8.230 nan 0.000 0.432 92 A N -0.805 122.061 122.820 0.075 0.000 1.940 92 A HA -0.207 4.111 4.320 -0.004 0.000 0.219 92 A C 2.250 179.866 177.584 0.053 0.000 1.176 92 A CA 1.954 54.025 52.037 0.056 0.000 0.631 92 A CB -0.971 18.056 19.000 0.044 0.000 0.814 92 A HN 0.488 nan 8.150 nan 0.000 0.446 93 L N -0.121 121.130 121.223 0.047 0.000 2.056 93 L HA -0.119 4.218 4.340 -0.004 0.000 0.207 93 L C 2.304 179.213 176.870 0.066 0.000 1.078 93 L CA 2.071 56.930 54.840 0.031 0.000 0.749 93 L CB -0.545 41.501 42.059 -0.021 0.000 0.901 93 L HN 0.388 nan 8.230 nan 0.000 0.433 94 E N -0.599 119.666 120.200 0.107 0.000 2.077 94 E HA -0.208 4.140 4.350 -0.004 0.000 0.193 94 E C 2.208 178.876 176.600 0.114 0.000 0.989 94 E CA 1.021 57.514 56.400 0.155 0.000 0.800 94 E CB -0.352 29.486 29.700 0.230 0.000 0.746 94 E HN 0.307 nan 8.360 nan 0.000 0.452 95 L N 1.872 123.151 121.223 0.094 0.000 2.042 95 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 95 L C 1.875 178.779 176.870 0.057 0.000 1.076 95 L CA 1.695 56.578 54.840 0.071 0.000 0.749 95 L CB -0.892 41.204 42.059 0.061 0.000 0.893 95 L HN 0.022 nan 8.230 nan 0.000 0.432 96 D N -0.981 119.450 120.400 0.052 0.000 2.144 96 D HA -0.098 4.540 4.640 -0.004 0.000 0.200 96 D C 2.115 178.443 176.300 0.046 0.000 0.978 96 D CA 1.324 55.349 54.000 0.042 0.000 0.833 96 D CB -0.166 40.654 40.800 0.033 0.000 0.961 96 D HN 0.392 nan 8.370 nan 0.000 0.470 97 G N 0.702 109.538 108.800 0.059 0.000 2.421 97 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.217 97 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.217 97 G C 1.709 176.644 174.900 0.058 0.000 1.143 97 G CA 0.916 46.054 45.100 0.063 0.000 0.784 97 G HN 0.357 nan 8.290 nan 0.000 0.541 98 A N 0.694 123.550 122.820 0.060 0.000 1.933 98 A HA -0.001 4.317 4.320 -0.004 0.000 0.218 98 A C 2.184 179.786 177.584 0.030 0.000 1.175 98 A CA 2.094 54.158 52.037 0.046 0.000 0.628 98 A CB -0.388 18.642 19.000 0.050 0.000 0.814 98 A HN 0.383 nan 8.150 nan 0.000 0.444 99 K N -0.056 120.364 120.400 0.033 0.000 2.009 99 K HA -0.192 4.125 4.320 -0.004 0.000 0.210 99 K C 1.839 178.452 176.600 0.021 0.000 1.049 99 K CA 1.912 58.214 56.287 0.026 0.000 0.929 99 K CB -0.324 32.193 32.500 0.030 0.000 0.714 99 K HN 0.673 nan 8.250 nan 0.000 0.440 100 N N 0.373 119.091 118.700 0.030 0.000 2.149 100 N HA -0.183 4.554 4.740 -0.004 0.000 0.188 100 N C 1.869 177.374 175.510 -0.010 0.000 1.019 100 N CA 1.072 54.143 53.050 0.035 0.000 0.857 100 N CB -0.087 38.429 38.487 0.049 0.000 0.997 100 N HN 0.104 nan 8.380 nan 0.000 0.426 101 L N 0.865 122.086 121.223 -0.004 0.000 2.046 101 L HA -0.124 4.214 4.340 -0.004 0.000 0.208 101 L C 2.457 179.296 176.870 -0.051 0.000 1.077 101 L CA 1.157 55.985 54.840 -0.020 0.000 0.747 101 L CB -0.182 41.884 42.059 0.012 0.000 0.896 101 L HN 0.143 nan 8.230 nan 0.000 0.432 102 R N -0.424 120.057 120.500 -0.032 0.000 2.091 102 R HA -0.231 4.107 4.340 -0.004 0.000 0.238 102 R C 2.209 178.469 176.300 -0.067 0.000 1.136 102 R CA 1.769 57.849 56.100 -0.034 0.000 0.959 102 R CB -0.318 29.976 30.300 -0.011 0.000 0.856 102 R HN 0.416 nan 8.270 nan 0.000 0.437 103 E N 0.602 120.753 120.200 -0.081 0.000 2.047 103 E HA -0.185 4.163 4.350 -0.004 0.000 0.191 103 E C 1.976 178.370 176.600 -0.343 0.000 0.987 103 E CA 1.167 57.497 56.400 -0.117 0.000 0.799 103 E CB -0.058 29.629 29.700 -0.023 0.000 0.752 103 E HN 0.355 nan 8.360 nan 0.000 0.449 104 A N 1.068 123.551 122.820 -0.562 0.000 1.908 104 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 104 A C 2.179 179.561 177.584 -0.337 0.000 1.181 104 A CA 1.412 52.938 52.037 -0.851 0.000 0.627 104 A CB -0.668 17.989 19.000 -0.572 0.000 0.818 104 A HN 0.360 nan 8.150 nan 0.000 0.445 105 I N -0.342 120.121 120.570 -0.179 0.000 2.226 105 I HA -0.221 3.947 4.170 -0.004 0.000 0.245 105 I C 2.689 178.761 176.117 -0.075 0.000 1.100 105 I CA 1.224 62.473 61.300 -0.085 0.000 1.374 105 I CB -0.538 37.434 38.000 -0.047 0.000 1.057 105 I HN 0.400 nan 8.210 nan 0.000 0.413 106 G N -0.387 108.370 108.800 -0.072 0.000 2.422 106 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.218 106 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.218 106 G C 1.633 176.504 174.900 -0.050 0.000 1.146 106 G CA 0.689 45.762 45.100 -0.045 0.000 0.769 106 G HN 0.396 nan 8.290 nan 0.000 0.547 107 Y N 1.854 122.059 120.300 -0.157 0.000 2.220 107 Y HA 0.181 4.729 4.550 -0.004 0.000 0.291 107 Y C 2.870 178.705 175.900 -0.108 0.000 1.129 107 Y CA 1.067 59.103 58.100 -0.105 0.000 1.161 107 Y CB -0.312 38.114 38.460 -0.057 0.000 0.997 107 Y HN 0.236 nan 8.280 nan 0.000 0.522 108 A N 0.023 122.751 122.820 -0.154 0.000 1.917 108 A HA -0.288 4.030 4.320 -0.004 0.000 0.219 108 A C 1.916 179.281 177.584 -0.365 0.000 1.182 108 A CA 2.225 54.135 52.037 -0.212 0.000 0.633 108 A CB -1.205 17.750 19.000 -0.074 0.000 0.819 108 A HN 0.631 nan 8.150 nan 0.000 0.448 109 D N -0.344 119.890 120.400 -0.276 0.000 2.144 109 D HA -0.149 4.489 4.640 -0.004 0.000 0.199 109 D C 2.223 178.246 176.300 -0.462 0.000 0.984 109 D CA 1.867 55.702 54.000 -0.276 0.000 0.834 109 D CB 0.029 40.788 40.800 -0.068 0.000 0.955 109 D HN 0.534 nan 8.370 nan 0.000 0.465 110 S N -0.653 114.779 115.700 -0.446 0.000 2.461 110 S HA -0.080 4.388 4.470 -0.004 0.000 0.228 110 S C 1.850 176.122 174.600 -0.548 0.000 1.005 110 S CA 0.724 58.655 58.200 -0.449 0.000 0.942 110 S CB -0.077 62.951 63.200 -0.286 0.000 0.776 110 S HN 0.244 nan 8.310 nan 0.000 0.514 111 V N -2.123 117.421 119.914 -0.617 0.000 3.514 111 V HA 0.426 4.544 4.120 -0.004 0.000 0.301 111 V C 0.364 176.290 176.094 -0.281 0.000 1.346 111 V CA 0.034 62.107 62.300 -0.379 0.000 1.156 111 V CB -2.034 29.573 31.823 -0.361 0.000 1.029 111 V HN 0.558 nan 8.190 nan 0.000 0.428 112 H N -0.984 117.759 119.070 -0.544 0.000 3.109 112 H HA -0.153 4.400 4.556 -0.004 0.000 0.245 112 H C 0.492 175.319 175.328 -0.834 0.000 1.187 112 H CA 1.094 56.606 56.048 -0.894 0.000 1.136 112 H CB -1.798 27.758 29.762 -0.344 0.000 1.243 112 H HN 0.627 nan 8.280 nan 0.000 0.328 113 D N 0.262 120.365 120.400 -0.496 0.000 2.688 113 D HA 0.037 4.675 4.640 -0.004 0.000 0.228 113 D C 0.654 176.840 176.300 -0.190 0.000 1.116 113 D CA -0.074 53.788 54.000 -0.229 0.000 1.023 113 D CB -0.398 40.346 40.800 -0.092 0.000 1.100 113 D HN 0.376 nan 8.370 nan 0.000 0.487 114 Y N 0.501 120.823 120.300 0.037 0.000 2.274 114 Y HA -0.152 4.396 4.550 -0.004 0.000 0.290 114 Y C 2.345 178.262 175.900 0.028 0.000 1.145 114 Y CA 0.759 58.873 58.100 0.022 0.000 1.203 114 Y CB -0.577 37.901 38.460 0.030 0.000 0.984 114 Y HN 0.295 nan 8.280 nan 0.000 0.533 115 V N -1.622 118.397 119.914 0.174 0.000 2.407 115 V HA -0.171 3.947 4.120 -0.004 0.000 0.245 115 V C 2.045 178.196 176.094 0.094 0.000 1.041 115 V CA 2.175 64.547 62.300 0.119 0.000 1.040 115 V CB -0.634 31.249 31.823 0.099 0.000 0.671 115 V HN 0.327 nan 8.190 nan 0.000 0.455 116 S N 0.348 116.107 115.700 0.098 0.000 2.374 116 S HA -0.253 4.215 4.470 -0.004 0.000 0.227 116 S C 2.020 176.664 174.600 0.074 0.000 1.037 116 S CA 2.243 60.501 58.200 0.096 0.000 1.024 116 S CB -0.592 62.671 63.200 0.104 0.000 0.861 116 S HN 0.753 nan 8.310 nan 0.000 0.456 117 R N 1.123 121.659 120.500 0.060 0.000 2.073 117 R HA -0.167 4.171 4.340 -0.004 0.000 0.234 117 R C 1.999 178.328 176.300 0.049 0.000 1.134 117 R CA 1.987 58.117 56.100 0.050 0.000 0.952 117 R CB -0.454 29.887 30.300 0.069 0.000 0.850 117 R HN 0.348 nan 8.270 nan 0.000 0.433 118 D N -0.072 120.366 120.400 0.062 0.000 2.097 118 D HA -0.226 4.412 4.640 -0.004 0.000 0.195 118 D C 2.049 178.356 176.300 0.012 0.000 0.989 118 D CA 1.646 55.669 54.000 0.038 0.000 0.827 118 D CB -0.054 40.773 40.800 0.045 0.000 0.966 118 D HN 0.283 nan 8.370 nan 0.000 0.456 119 M N -0.494 119.113 119.600 0.013 0.000 2.108 119 M HA -0.193 4.285 4.480 -0.004 0.000 0.261 119 M C 1.900 178.175 176.300 -0.041 0.000 1.066 119 M CA 1.403 56.690 55.300 -0.023 0.000 1.107 119 M CB -0.131 32.459 32.600 -0.018 0.000 1.356 119 M HN 0.111 nan 8.290 nan 0.000 0.406 120 M N -0.031 119.576 119.600 0.010 0.000 2.175 120 M HA -0.157 4.321 4.480 -0.004 0.000 0.264 120 M C 2.020 178.308 176.300 -0.020 0.000 1.063 120 M CA 1.431 56.743 55.300 0.021 0.000 1.119 120 M CB -0.452 32.188 32.600 0.066 0.000 1.377 120 M HN 0.336 nan 8.290 nan 0.000 0.415 121 I N -0.008 120.553 120.570 -0.016 0.000 2.252 121 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 121 I C 2.414 178.506 176.117 -0.040 0.000 1.102 121 I CA 0.969 62.257 61.300 -0.021 0.000 1.385 121 I CB -0.344 37.651 38.000 -0.007 0.000 1.064 121 I HN 0.228 nan 8.210 nan 0.000 0.414 122 E N 0.783 120.953 120.200 -0.049 0.000 2.077 122 E HA -0.185 4.163 4.350 -0.004 0.000 0.193 122 E C 2.266 178.799 176.600 -0.112 0.000 0.989 122 E CA 1.324 57.688 56.400 -0.061 0.000 0.800 122 E CB -0.311 29.360 29.700 -0.048 0.000 0.746 122 E HN 0.523 nan 8.360 nan 0.000 0.452 123 I N 0.641 121.095 120.570 -0.193 0.000 2.226 123 I HA -0.269 3.898 4.170 -0.004 0.000 0.245 123 I C 2.450 178.421 176.117 -0.242 0.000 1.100 123 I CA 0.610 61.674 61.300 -0.393 0.000 1.374 123 I CB -0.220 37.476 38.000 -0.508 0.000 1.057 123 I HN 0.087 nan 8.210 nan 0.000 0.413 124 L N 1.052 122.204 121.223 -0.120 0.000 2.083 124 L HA -0.213 4.125 4.340 -0.004 0.000 0.209 124 L C 2.598 179.436 176.870 -0.054 0.000 1.083 124 L CA 1.768 56.572 54.840 -0.060 0.000 0.752 124 L CB -0.683 41.359 42.059 -0.028 0.000 0.899 124 L HN 0.104 nan 8.230 nan 0.000 0.433 125 R N -0.634 119.832 120.500 -0.056 0.000 2.096 125 R HA -0.171 4.167 4.340 -0.004 0.000 0.235 125 R C 1.774 178.037 176.300 -0.061 0.000 1.127 125 R CA 1.836 57.912 56.100 -0.040 0.000 0.968 125 R CB -0.275 30.008 30.300 -0.028 0.000 0.861 125 R HN 0.442 nan 8.270 nan 0.000 0.440 126 D N 0.312 120.658 120.400 -0.091 0.000 2.178 126 D HA -0.135 4.503 4.640 -0.004 0.000 0.202 126 D C 1.743 177.834 176.300 -0.348 0.000 0.974 126 D CA 0.919 54.829 54.000 -0.150 0.000 0.841 126 D CB -0.066 40.739 40.800 0.008 0.000 0.953 126 D HN 0.300 nan 8.370 nan 0.000 0.478 127 E N 0.831 120.916 120.200 -0.191 0.000 2.046 127 E HA -0.150 4.198 4.350 -0.004 0.000 0.190 127 E C 2.034 178.625 176.600 -0.015 0.000 0.982 127 E CA 0.515 56.853 56.400 -0.102 0.000 0.800 127 E CB -0.271 29.449 29.700 0.034 0.000 0.756 127 E HN 0.371 nan 8.360 nan 0.000 0.449 128 E N 0.430 120.627 120.200 -0.006 0.000 2.130 128 E HA -0.157 4.191 4.350 -0.004 0.000 0.196 128 E C 2.060 178.696 176.600 0.060 0.000 0.998 128 E CA 1.452 57.874 56.400 0.036 0.000 0.806 128 E CB -0.404 29.307 29.700 0.018 0.000 0.738 128 E HN 0.308 nan 8.360 nan 0.000 0.459 129 G N -0.790 108.018 108.800 0.013 0.000 2.421 129 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.216 129 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.216 129 G C 1.081 176.110 174.900 0.216 0.000 1.171 129 G CA 1.297 46.440 45.100 0.073 0.000 0.775 129 G HN 0.419 nan 8.290 nan 0.000 0.543 130 H N 0.068 119.244 119.070 0.178 0.000 2.353 130 H HA 0.025 4.579 4.556 -0.004 0.000 0.300 130 H C 2.650 178.156 175.328 0.298 0.000 1.090 130 H CA 0.753 56.946 56.048 0.241 0.000 1.327 130 H CB 0.006 29.907 29.762 0.231 0.000 1.383 130 H HN 0.294 nan 8.280 nan 0.000 0.508 131 I N 0.761 121.532 120.570 0.335 0.000 2.163 131 I HA -0.294 3.874 4.170 -0.004 0.000 0.243 131 I C 2.427 178.669 176.117 0.209 0.000 1.085 131 I CA 1.358 62.803 61.300 0.241 0.000 1.347 131 I CB -0.203 37.893 38.000 0.161 0.000 1.044 131 I HN 0.300 nan 8.210 nan 0.000 0.408 132 D N 0.100 120.620 120.400 0.201 0.000 2.104 132 D HA -0.273 4.364 4.640 -0.004 0.000 0.194 132 D C 1.923 178.342 176.300 0.199 0.000 0.994 132 D CA 1.451 55.551 54.000 0.166 0.000 0.830 132 D CB -0.250 40.644 40.800 0.156 0.000 0.959 132 D HN 0.421 nan 8.370 nan 0.000 0.452 133 W N 0.417 121.786 121.300 0.115 0.000 2.355 133 W HA -0.138 4.520 4.660 -0.002 0.000 0.309 133 W C 2.018 178.601 176.519 0.106 0.000 1.206 133 W CA 0.772 58.181 57.345 0.107 0.000 1.284 133 W CB -0.410 29.120 29.460 0.118 0.000 1.145 133 W HN -0.032 nan 8.180 nan 0.000 0.502 134 L N 1.062 122.418 121.223 0.223 0.000 2.012 134 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 134 L C 2.270 179.072 176.870 -0.113 0.000 1.073 134 L CA 2.083 56.933 54.840 0.016 0.000 0.748 134 L CB -1.776 40.423 42.059 0.234 0.000 0.891 134 L HN 0.174 nan 8.230 nan 0.000 0.431 135 E N -1.110 119.076 120.200 -0.024 0.000 2.085 135 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 135 E C 1.974 178.507 176.600 -0.112 0.000 0.994 135 E CA 1.847 58.220 56.400 -0.045 0.000 0.801 135 E CB -0.096 29.605 29.700 0.003 0.000 0.743 135 E HN 0.499 nan 8.360 nan 0.000 0.453 136 T N 1.332 115.802 114.554 -0.140 0.000 2.708 136 T HA -0.148 4.199 4.350 -0.004 0.000 0.266 136 T C 1.597 176.150 174.700 -0.245 0.000 1.037 136 T CA 1.077 63.079 62.100 -0.163 0.000 1.146 136 T CB -0.170 68.616 68.868 -0.138 0.000 0.865 136 T HN 0.089 nan 8.240 nan 0.000 0.435 137 E N 1.330 121.267 120.200 -0.437 0.000 2.038 137 E HA -0.062 4.286 4.350 -0.004 0.000 0.195 137 E C 2.354 178.735 176.600 -0.365 0.000 1.000 137 E CA 0.891 57.039 56.400 -0.421 0.000 0.803 137 E CB -0.665 28.623 29.700 -0.686 0.000 0.750 137 E HN 0.459 nan 8.360 nan 0.000 0.448 138 L N 1.151 122.194 121.223 -0.301 0.000 2.079 138 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 138 L C 2.011 178.752 176.870 -0.215 0.000 1.081 138 L CA 1.194 55.883 54.840 -0.252 0.000 0.752 138 L CB -0.361 41.607 42.059 -0.152 0.000 0.896 138 L HN 0.010 nan 8.230 nan 0.000 0.433 139 D N -0.117 120.185 120.400 -0.163 0.000 2.149 139 D HA -0.104 4.534 4.640 -0.004 0.000 0.201 139 D C 2.402 178.630 176.300 -0.119 0.000 0.972 139 D CA 0.935 54.865 54.000 -0.117 0.000 0.835 139 D CB -0.076 40.676 40.800 -0.079 0.000 0.966 139 D HN 0.250 nan 8.370 nan 0.000 0.476 140 L N 0.453 121.597 121.223 -0.132 0.000 2.083 140 L HA -0.127 4.210 4.340 -0.004 0.000 0.209 140 L C 2.420 179.221 176.870 -0.115 0.000 1.083 140 L CA 0.664 55.464 54.840 -0.066 0.000 0.752 140 L CB -0.267 41.819 42.059 0.045 0.000 0.899 140 L HN 0.030 nan 8.230 nan 0.000 0.433 141 I N -0.719 119.640 120.570 -0.353 0.000 2.208 141 I HA -0.301 3.867 4.170 -0.004 0.000 0.245 141 I C 2.652 178.661 176.117 -0.180 0.000 1.097 141 I CA 1.123 62.173 61.300 -0.416 0.000 1.363 141 I CB -0.313 37.327 38.000 -0.601 0.000 1.051 141 I HN 0.376 nan 8.210 nan 0.000 0.413 142 Q N 0.851 120.564 119.800 -0.146 0.000 2.123 142 Q HA -0.138 4.200 4.340 -0.004 0.000 0.199 142 Q C 2.143 178.110 176.000 -0.055 0.000 0.966 142 Q CA 1.316 57.066 55.803 -0.087 0.000 0.845 142 Q CB -0.231 28.462 28.738 -0.076 0.000 0.907 142 Q HN 0.548 nan 8.270 nan 0.000 0.439 143 K N 0.533 120.904 120.400 -0.049 0.000 2.103 143 K HA 0.012 4.329 4.320 -0.004 0.000 0.204 143 K C 2.106 178.700 176.600 -0.010 0.000 1.052 143 K CA 1.293 57.565 56.287 -0.026 0.000 0.945 143 K CB -0.031 32.457 32.500 -0.021 0.000 0.722 143 K HN 0.276 nan 8.250 nan 0.000 0.443 144 M N -1.339 118.263 119.600 0.003 0.000 2.382 144 M HA 0.260 4.738 4.480 -0.004 0.000 0.247 144 M C 0.306 176.620 176.300 0.023 0.000 1.104 144 M CA 0.423 55.737 55.300 0.023 0.000 1.030 144 M CB 0.823 33.453 32.600 0.051 0.000 1.424 144 M HN 0.052 nan 8.290 nan 0.000 0.486 145 G N 1.818 110.622 108.800 0.006 0.000 2.712 145 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.686 145 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.686 145 G C -0.378 174.537 174.900 0.025 0.000 1.321 145 G CA -0.279 44.822 45.100 0.001 0.000 0.813 145 G HN 0.352 nan 8.290 nan 0.000 0.599 146 L N 0.595 121.821 121.223 0.006 0.000 2.027 146 L HA 0.005 4.343 4.340 -0.004 0.000 0.206 146 L C 2.882 179.796 176.870 0.074 0.000 1.074 146 L CA 3.047 57.906 54.840 0.031 0.000 0.745 146 L CB -0.811 41.242 42.059 -0.011 0.000 0.898 146 L HN 0.797 nan 8.230 nan 0.000 0.433 147 Q N -0.426 119.395 119.800 0.034 0.000 2.045 147 Q HA -0.262 4.075 4.340 -0.004 0.000 0.206 147 Q C 2.100 178.120 176.000 0.034 0.000 0.991 147 Q CA 2.267 58.084 55.803 0.024 0.000 0.851 147 Q CB -0.462 28.279 28.738 0.005 0.000 0.911 147 Q HN 0.686 nan 8.270 nan 0.000 0.418 148 N N -0.510 118.215 118.700 0.041 0.000 2.223 148 N HA -0.194 4.543 4.740 -0.004 0.000 0.185 148 N C 1.690 177.231 175.510 0.051 0.000 1.016 148 N CA 0.773 53.844 53.050 0.035 0.000 0.863 148 N CB -0.115 38.392 38.487 0.034 0.000 0.983 148 N HN 0.230 nan 8.380 nan 0.000 0.429 149 Y N 1.403 121.681 120.300 -0.037 0.000 2.200 149 Y HA -0.140 4.407 4.550 -0.005 0.000 0.290 149 Y C 1.953 177.828 175.900 -0.041 0.000 1.137 149 Y CA 1.059 59.132 58.100 -0.044 0.000 1.163 149 Y CB -0.206 38.221 38.460 -0.056 0.000 0.988 149 Y HN -0.036 nan 8.280 nan 0.000 0.518 150 L N 0.900 122.147 121.223 0.040 0.000 2.017 150 L HA -0.250 4.088 4.340 -0.004 0.000 0.208 150 L C 2.619 179.431 176.870 -0.097 0.000 1.073 150 L CA 2.067 56.885 54.840 -0.037 0.000 0.745 150 L CB -1.640 40.435 42.059 0.027 0.000 0.894 150 L HN 0.416 nan 8.230 nan 0.000 0.432 151 Q N -0.545 119.218 119.800 -0.062 0.000 2.181 151 Q HA -0.202 4.136 4.340 -0.004 0.000 0.205 151 Q C 1.881 177.824 176.000 -0.094 0.000 0.980 151 Q CA 1.792 57.560 55.803 -0.059 0.000 0.862 151 Q CB -0.009 28.708 28.738 -0.035 0.000 0.905 151 Q HN 0.490 nan 8.270 nan 0.000 0.429 152 A N 0.012 122.742 122.820 -0.150 0.000 2.209 152 A HA -0.079 4.239 4.320 -0.004 0.000 0.212 152 A C 1.477 178.933 177.584 -0.212 0.000 1.158 152 A CA 0.608 52.541 52.037 -0.174 0.000 0.742 152 A CB 0.056 18.934 19.000 -0.203 0.000 0.790 152 A HN 0.366 nan 8.150 nan 0.000 0.472 153 Q N -0.916 118.744 119.800 -0.233 0.000 2.282 153 Q HA 0.295 4.632 4.340 -0.004 0.000 0.206 153 Q C 1.543 177.489 176.000 -0.090 0.000 0.878 153 Q CA 0.139 55.825 55.803 -0.195 0.000 0.944 153 Q CB -0.082 28.508 28.738 -0.247 0.000 1.100 153 Q HN 0.733 nan 8.270 nan 0.000 0.509 154 I N 1.209 121.739 120.570 -0.067 0.000 2.394 154 I HA -0.179 3.988 4.170 -0.004 0.000 0.251 154 I C 0.624 176.727 176.117 -0.023 0.000 1.136 154 I CA 0.932 62.216 61.300 -0.027 0.000 1.425 154 I CB 0.275 38.262 38.000 -0.022 0.000 1.079 154 I HN 0.110 nan 8.210 nan 0.000 0.425 155 R N 1.618 122.097 120.500 -0.034 0.000 2.711 155 R HA 0.415 4.752 4.340 -0.004 0.000 0.284 155 R C -0.578 175.702 176.300 -0.032 0.000 0.968 155 R CA -0.770 55.313 56.100 -0.028 0.000 0.924 155 R CB 0.871 31.157 30.300 -0.025 0.000 1.162 155 R HN 0.039 nan 8.270 nan 0.000 0.465 156 E N 1.674 121.856 120.200 -0.029 0.000 2.366 156 E HA 0.048 4.396 4.350 -0.004 0.000 0.266 156 E C -0.830 175.751 176.600 -0.031 0.000 1.051 156 E CA -0.583 55.798 56.400 -0.032 0.000 0.884 156 E CB 1.067 30.745 29.700 -0.036 0.000 1.006 156 E HN 0.565 nan 8.360 nan 0.000 0.417 157 E N 1.823 122.005 120.200 -0.030 0.000 2.223 157 E HA 0.171 4.519 4.350 -0.004 0.000 0.282 157 E C 0.108 176.690 176.600 -0.030 0.000 1.046 157 E CA -0.366 56.018 56.400 -0.026 0.000 0.857 157 E CB 0.847 30.538 29.700 -0.016 0.000 1.055 157 E HN 0.637 nan 8.360 nan 0.000 0.409 158 G N 0.000 108.785 108.800 -0.025 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 158 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925