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 3o2c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLT NAQFDALSNL VKEGNKRLDA VNRITSNAST DATA SEQUENCE IVANAARALF AEQPQLIQPG GXXXAYTNRR MAACLRDMEI ILRYVTYAIL DATA SEQUENCE AGDSSVLDDR CLNGLRETYQ ALGTPGSSVA VAIQKMKDAA IAIANDPNGI DATA SEQUENCE TPGDCSALMS EIAGYFDRAA AAVA 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 L N 0.947 122.170 121.223 0.001 0.000 2.393 2 L HA 0.711 5.050 4.340 -0.001 0.000 0.260 2 L C -1.473 175.408 176.870 0.018 0.000 1.002 2 L CA -0.777 54.071 54.840 0.012 0.000 0.818 2 L CB 2.283 44.347 42.059 0.008 0.000 1.369 2 L HN 0.891 nan 8.230 nan 0.000 0.412 3 D N 0.610 121.037 120.400 0.045 0.000 2.506 3 D HA 0.496 5.136 4.640 -0.001 0.000 0.254 3 D C 0.789 177.099 176.300 0.017 0.000 1.089 3 D CA -0.324 53.711 54.000 0.058 0.000 1.050 3 D CB 1.258 42.142 40.800 0.141 0.000 1.221 3 D HN 0.488 nan 8.370 nan 0.000 0.589 4 A N -0.628 122.147 122.820 -0.075 0.000 1.986 4 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 4 A C 1.851 179.248 177.584 -0.312 0.000 1.171 4 A CA 1.266 53.155 52.037 -0.247 0.000 0.640 4 A CB -1.096 17.651 19.000 -0.421 0.000 0.811 4 A HN 0.519 nan 8.150 nan 0.000 0.451 5 F N -0.167 119.790 119.950 0.011 0.000 2.128 5 F HA 0.066 4.592 4.527 -0.001 0.000 0.295 5 F C 2.781 178.578 175.800 -0.005 0.000 1.100 5 F CA 0.870 58.874 58.000 0.007 0.000 1.260 5 F CB -0.710 38.299 39.000 0.015 0.000 1.009 5 F HN 0.218 nan 8.300 nan 0.000 0.476 6 A N -0.022 122.903 122.820 0.174 0.000 2.019 6 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 6 A C 2.224 179.829 177.584 0.034 0.000 1.164 6 A CA 1.682 53.770 52.037 0.086 0.000 0.644 6 A CB -0.758 18.282 19.000 0.066 0.000 0.805 6 A HN 0.368 nan 8.150 nan 0.000 0.449 7 K N -0.185 120.223 120.400 0.014 0.000 2.057 7 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 7 K C 1.727 178.315 176.600 -0.021 0.000 1.049 7 K CA 1.654 57.934 56.287 -0.011 0.000 0.931 7 K CB -0.227 32.257 32.500 -0.025 0.000 0.714 7 K HN 0.241 nan 8.250 nan 0.000 0.440 8 V N 0.692 120.589 119.914 -0.028 0.000 2.427 8 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 8 V C 2.295 178.367 176.094 -0.036 0.000 1.051 8 V CA 1.305 63.581 62.300 -0.040 0.000 1.048 8 V CB -0.061 31.731 31.823 -0.052 0.000 0.666 8 V HN 0.156 nan 8.190 nan 0.000 0.456 9 V N 0.390 120.297 119.914 -0.013 0.000 2.343 9 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 9 V C 2.725 178.800 176.094 -0.031 0.000 1.051 9 V CA 2.055 64.343 62.300 -0.021 0.000 1.036 9 V CB -1.023 30.804 31.823 0.006 0.000 0.654 9 V HN 0.560 nan 8.190 nan 0.000 0.451 10 A N -0.813 121.995 122.820 -0.020 0.000 1.933 10 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 10 A C 2.157 179.724 177.584 -0.029 0.000 1.175 10 A CA 1.919 53.943 52.037 -0.023 0.000 0.628 10 A CB -0.432 18.558 19.000 -0.015 0.000 0.814 10 A HN 0.657 nan 8.150 nan 0.000 0.444 11 Q N -0.707 119.074 119.800 -0.030 0.000 2.119 11 Q HA -0.048 4.292 4.340 -0.001 0.000 0.201 11 Q C 2.416 178.394 176.000 -0.037 0.000 0.972 11 Q CA 1.241 57.025 55.803 -0.031 0.000 0.847 11 Q CB -0.359 28.360 28.738 -0.032 0.000 0.903 11 Q HN 0.676 nan 8.270 nan 0.000 0.433 12 A N 1.303 124.094 122.820 -0.048 0.000 1.898 12 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 12 A C 1.703 179.251 177.584 -0.061 0.000 1.181 12 A CA 1.767 53.770 52.037 -0.057 0.000 0.620 12 A CB -0.529 18.425 19.000 -0.077 0.000 0.819 12 A HN 0.356 nan 8.150 nan 0.000 0.442 13 D N -0.137 120.225 120.400 -0.063 0.000 2.117 13 D HA -0.035 4.605 4.640 -0.001 0.000 0.197 13 D C 2.005 178.277 176.300 -0.048 0.000 0.987 13 D CA 1.540 55.500 54.000 -0.066 0.000 0.829 13 D CB -0.201 40.564 40.800 -0.059 0.000 0.961 13 D HN 0.326 nan 8.370 nan 0.000 0.460 14 A N 0.067 122.865 122.820 -0.036 0.000 1.978 14 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 14 A C 2.171 179.741 177.584 -0.023 0.000 1.170 14 A CA 1.341 53.362 52.037 -0.027 0.000 0.636 14 A CB -0.428 18.559 19.000 -0.022 0.000 0.810 14 A HN 0.241 nan 8.150 nan 0.000 0.448 15 R N -1.680 118.805 120.500 -0.025 0.000 2.300 15 R HA 0.240 4.579 4.340 -0.001 0.000 0.199 15 R C 1.123 177.413 176.300 -0.016 0.000 0.920 15 R CA 0.479 56.569 56.100 -0.017 0.000 1.046 15 R CB 0.017 30.309 30.300 -0.013 0.000 0.984 15 R HN 0.635 nan 8.270 nan 0.000 0.493 16 G N 1.920 110.699 108.800 -0.034 0.000 2.246 16 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.273 16 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.273 16 G C -0.441 174.437 174.900 -0.036 0.000 1.055 16 G CA 0.267 45.340 45.100 -0.044 0.000 0.851 16 G HN 0.381 nan 8.290 nan 0.000 0.500 17 E N -1.326 118.849 120.200 -0.042 0.000 2.244 17 E HA 0.678 5.028 4.350 -0.001 0.000 0.266 17 E C -0.156 176.427 176.600 -0.027 0.000 0.914 17 E CA -1.043 55.370 56.400 0.021 0.000 0.794 17 E CB 1.183 30.907 29.700 0.040 0.000 1.210 17 E HN 0.095 nan 8.360 nan 0.000 0.414 18 F N 0.861 120.808 119.950 -0.006 0.000 2.375 18 F HA 0.178 4.705 4.527 -0.000 0.000 0.313 18 F C 0.467 176.228 175.800 -0.066 0.000 1.176 18 F CA -0.524 57.475 58.000 -0.002 0.000 1.142 18 F CB 0.309 39.341 39.000 0.052 0.000 1.275 18 F HN 0.219 nan 8.300 nan 0.000 0.544 19 L N 0.829 122.064 121.223 0.021 0.000 2.439 19 L HA 0.206 4.545 4.340 -0.001 0.000 0.269 19 L C 0.676 177.428 176.870 -0.196 0.000 1.179 19 L CA 0.076 54.729 54.840 -0.312 0.000 0.828 19 L CB 0.474 41.949 42.059 -0.974 0.000 1.106 19 L HN 0.745 nan 8.230 nan 0.000 0.467 20 T N -1.529 112.931 114.554 -0.156 0.000 2.874 20 T HA 0.213 4.562 4.350 -0.001 0.000 0.281 20 T C 1.153 175.912 174.700 0.098 0.000 0.994 20 T CA -0.754 61.352 62.100 0.009 0.000 1.015 20 T CB 0.608 69.482 68.868 0.009 0.000 1.028 20 T HN 0.465 nan 8.240 nan 0.000 0.523 21 N N 0.795 119.610 118.700 0.192 0.000 2.132 21 N HA -0.141 4.598 4.740 -0.001 0.000 0.191 21 N C 2.075 177.696 175.510 0.185 0.000 1.015 21 N CA 1.646 54.842 53.050 0.244 0.000 0.864 21 N CB -0.899 37.672 38.487 0.140 0.000 1.006 21 N HN 0.833 nan 8.380 nan 0.000 0.430 22 A N 0.977 123.854 122.820 0.096 0.000 1.872 22 A HA -0.137 4.182 4.320 -0.001 0.000 0.214 22 A C 2.140 179.752 177.584 0.048 0.000 1.187 22 A CA 1.176 53.250 52.037 0.063 0.000 0.614 22 A CB -0.588 18.431 19.000 0.031 0.000 0.826 22 A HN 0.334 nan 8.150 nan 0.000 0.442 23 Q N -1.415 118.376 119.800 -0.015 0.000 2.096 23 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 23 Q C 1.849 177.829 176.000 -0.034 0.000 0.982 23 Q CA 1.671 57.426 55.803 -0.080 0.000 0.850 23 Q CB -0.367 28.253 28.738 -0.198 0.000 0.901 23 Q HN 0.672 nan 8.270 nan 0.000 0.422 24 F N 1.424 121.407 119.950 0.054 0.000 2.134 24 F HA -0.197 4.329 4.527 -0.000 0.000 0.299 24 F C 1.942 177.778 175.800 0.059 0.000 1.097 24 F CA 1.272 59.310 58.000 0.064 0.000 1.264 24 F CB -0.394 38.640 39.000 0.057 0.000 1.001 24 F HN 0.058 nan 8.300 nan 0.000 0.479 25 D N -0.093 120.450 120.400 0.238 0.000 2.117 25 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 25 D C 2.352 178.716 176.300 0.106 0.000 0.987 25 D CA 1.396 55.482 54.000 0.144 0.000 0.829 25 D CB -0.676 40.185 40.800 0.102 0.000 0.961 25 D HN 0.225 nan 8.370 nan 0.000 0.460 26 A N 0.838 123.706 122.820 0.079 0.000 1.858 26 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 26 A C 2.389 180.001 177.584 0.047 0.000 1.190 26 A CA 0.981 53.042 52.037 0.040 0.000 0.617 26 A CB -0.868 18.135 19.000 0.004 0.000 0.827 26 A HN 0.206 nan 8.150 nan 0.000 0.443 27 L N -0.398 120.874 121.223 0.081 0.000 2.083 27 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 27 L C 2.797 179.812 176.870 0.242 0.000 1.083 27 L CA 1.436 56.361 54.840 0.141 0.000 0.752 27 L CB -0.505 41.713 42.059 0.264 0.000 0.899 27 L HN 0.333 nan 8.230 nan 0.000 0.433 28 S N -0.123 115.699 115.700 0.203 0.000 2.382 28 S HA -0.121 4.349 4.470 -0.001 0.000 0.228 28 S C 1.719 176.397 174.600 0.129 0.000 1.027 28 S CA 1.010 59.312 58.200 0.170 0.000 0.991 28 S CB -0.253 63.028 63.200 0.134 0.000 0.823 28 S HN 0.464 nan 8.310 nan 0.000 0.469 29 N N 1.774 120.534 118.700 0.099 0.000 2.142 29 N HA 0.021 4.761 4.740 -0.001 0.000 0.186 29 N C 1.701 177.255 175.510 0.074 0.000 1.023 29 N CA 0.823 53.915 53.050 0.070 0.000 0.852 29 N CB -0.568 37.947 38.487 0.047 0.000 0.998 29 N HN 0.353 nan 8.380 nan 0.000 0.424 30 L N 0.575 121.841 121.223 0.072 0.000 2.043 30 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 30 L C 2.308 179.268 176.870 0.150 0.000 1.075 30 L CA 0.962 55.840 54.840 0.063 0.000 0.752 30 L CB -0.729 41.298 42.059 -0.054 0.000 0.891 30 L HN -0.030 nan 8.230 nan 0.000 0.432 31 V N 0.059 120.108 119.914 0.226 0.000 2.295 31 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 31 V C 2.449 178.613 176.094 0.117 0.000 1.049 31 V CA 1.826 64.248 62.300 0.203 0.000 1.024 31 V CB -0.575 31.353 31.823 0.175 0.000 0.648 31 V HN 0.447 nan 8.190 nan 0.000 0.447 32 K N -0.182 120.274 120.400 0.094 0.000 2.280 32 K HA -0.136 4.184 4.320 -0.001 0.000 0.202 32 K C 1.659 178.294 176.600 0.058 0.000 1.047 32 K CA 0.976 57.302 56.287 0.065 0.000 0.942 32 K CB -0.082 32.451 32.500 0.055 0.000 0.739 32 K HN 0.439 nan 8.250 nan 0.000 0.457 33 E N -0.125 120.115 120.200 0.066 0.000 2.463 33 E HA 0.031 4.380 4.350 -0.001 0.000 0.193 33 E C 1.758 178.397 176.600 0.064 0.000 1.041 33 E CA 0.081 56.515 56.400 0.056 0.000 0.879 33 E CB 0.567 30.296 29.700 0.048 0.000 0.997 33 E HN 0.386 nan 8.360 nan 0.000 0.478 34 G N 2.049 110.896 108.800 0.079 0.000 2.469 34 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.219 34 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.219 34 G C 1.466 176.404 174.900 0.063 0.000 1.150 34 G CA 0.931 46.081 45.100 0.083 0.000 0.763 34 G HN 0.321 nan 8.290 nan 0.000 0.561 35 N N 0.376 119.107 118.700 0.051 0.000 2.061 35 N HA -0.141 4.598 4.740 -0.001 0.000 0.193 35 N C 2.200 177.735 175.510 0.042 0.000 1.030 35 N CA 1.387 54.462 53.050 0.042 0.000 0.856 35 N CB -0.167 38.340 38.487 0.034 0.000 1.023 35 N HN 0.321 nan 8.380 nan 0.000 0.424 36 K N 0.792 121.218 120.400 0.044 0.000 2.063 36 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 36 K C 2.154 178.785 176.600 0.051 0.000 1.048 36 K CA 0.895 57.208 56.287 0.043 0.000 0.928 36 K CB -0.138 32.387 32.500 0.041 0.000 0.713 36 K HN 0.174 nan 8.250 nan 0.000 0.442 37 R N 1.253 121.789 120.500 0.059 0.000 2.081 37 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 37 R C 2.191 178.529 176.300 0.064 0.000 1.131 37 R CA 1.075 57.217 56.100 0.069 0.000 0.960 37 R CB -0.159 30.188 30.300 0.078 0.000 0.856 37 R HN 0.136 nan 8.270 nan 0.000 0.436 38 L N 0.403 121.660 121.223 0.056 0.000 2.093 38 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 38 L C 1.913 178.809 176.870 0.044 0.000 1.085 38 L CA 1.086 55.955 54.840 0.049 0.000 0.755 38 L CB -0.464 41.620 42.059 0.042 0.000 0.904 38 L HN 0.242 nan 8.230 nan 0.000 0.435 39 D N 0.355 120.780 120.400 0.043 0.000 2.117 39 D HA -0.141 4.498 4.640 -0.001 0.000 0.198 39 D C 2.233 178.560 176.300 0.044 0.000 0.982 39 D CA 1.511 55.534 54.000 0.039 0.000 0.828 39 D CB 0.127 40.948 40.800 0.035 0.000 0.967 39 D HN 0.304 nan 8.370 nan 0.000 0.464 40 A N 0.837 123.689 122.820 0.053 0.000 1.902 40 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 40 A C 2.575 180.198 177.584 0.065 0.000 1.181 40 A CA 1.216 53.291 52.037 0.064 0.000 0.623 40 A CB -0.753 18.294 19.000 0.079 0.000 0.818 40 A HN 0.133 nan 8.150 nan 0.000 0.443 41 V N 0.884 120.834 119.914 0.061 0.000 2.295 41 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 41 V C 2.476 178.597 176.094 0.045 0.000 1.049 41 V CA 2.348 64.681 62.300 0.054 0.000 1.024 41 V CB -1.124 30.731 31.823 0.054 0.000 0.648 41 V HN 0.776 nan 8.190 nan 0.000 0.447 42 N N 0.500 119.225 118.700 0.040 0.000 2.084 42 N HA -0.195 4.545 4.740 -0.001 0.000 0.190 42 N C 1.971 177.500 175.510 0.031 0.000 1.030 42 N CA 1.792 54.861 53.050 0.032 0.000 0.849 42 N CB -0.229 38.276 38.487 0.029 0.000 1.012 42 N HN 0.374 nan 8.380 nan 0.000 0.423 43 R N -0.131 120.390 120.500 0.035 0.000 2.083 43 R HA -0.034 4.305 4.340 -0.001 0.000 0.237 43 R C 2.316 178.638 176.300 0.036 0.000 1.137 43 R CA 1.602 57.721 56.100 0.033 0.000 0.951 43 R CB -0.440 29.880 30.300 0.034 0.000 0.851 43 R HN 0.355 nan 8.270 nan 0.000 0.434 44 I N 0.046 120.645 120.570 0.049 0.000 2.202 44 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 44 I C 2.130 178.271 176.117 0.040 0.000 1.091 44 I CA 1.400 62.735 61.300 0.059 0.000 1.368 44 I CB -0.486 37.570 38.000 0.093 0.000 1.058 44 I HN 0.192 nan 8.210 nan 0.000 0.410 45 T N 0.110 114.681 114.554 0.030 0.000 2.720 45 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 45 T C 1.980 176.689 174.700 0.014 0.000 1.037 45 T CA 1.792 63.901 62.100 0.015 0.000 1.144 45 T CB -0.223 68.654 68.868 0.015 0.000 0.864 45 T HN 0.257 nan 8.240 nan 0.000 0.444 46 S N 1.359 117.070 115.700 0.018 0.000 2.507 46 S HA 0.015 4.485 4.470 -0.001 0.000 0.235 46 S C 1.350 175.958 174.600 0.013 0.000 0.988 46 S CA 0.538 58.747 58.200 0.015 0.000 0.944 46 S CB -0.114 63.096 63.200 0.016 0.000 0.762 46 S HN 0.489 nan 8.310 nan 0.000 0.526 47 N N 0.076 118.785 118.700 0.016 0.000 2.299 47 N HA 0.309 5.049 4.740 -0.001 0.000 0.246 47 N C 1.087 176.605 175.510 0.014 0.000 1.254 47 N CA 0.337 53.395 53.050 0.014 0.000 0.879 47 N CB 0.673 39.168 38.487 0.014 0.000 1.214 47 N HN 0.268 nan 8.380 nan 0.000 0.510 48 A N 0.812 123.640 122.820 0.014 0.000 1.908 48 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 48 A C 2.359 179.950 177.584 0.011 0.000 1.181 48 A CA 1.742 53.787 52.037 0.013 0.000 0.627 48 A CB -0.396 18.604 19.000 0.000 0.000 0.818 48 A HN 0.203 nan 8.150 nan 0.000 0.445 49 S N -0.434 115.271 115.700 0.008 0.000 2.356 49 S HA -0.164 4.306 4.470 -0.001 0.000 0.223 49 S C 2.249 176.855 174.600 0.010 0.000 1.032 49 S CA 2.044 60.250 58.200 0.009 0.000 1.005 49 S CB -0.701 62.504 63.200 0.009 0.000 0.867 49 S HN 0.916 nan 8.310 nan 0.000 0.449 50 T N 0.805 115.364 114.554 0.007 0.000 2.857 50 T HA 0.110 4.459 4.350 -0.001 0.000 0.266 50 T C 1.752 176.452 174.700 -0.001 0.000 1.048 50 T CA 0.734 62.836 62.100 0.004 0.000 1.139 50 T CB -0.624 68.245 68.868 0.002 0.000 0.874 50 T HN 0.316 nan 8.240 nan 0.000 0.455 51 I N 0.985 121.556 120.570 0.001 0.000 2.226 51 I HA -0.136 4.033 4.170 -0.001 0.000 0.245 51 I C 2.678 178.790 176.117 -0.008 0.000 1.100 51 I CA 0.962 62.259 61.300 -0.005 0.000 1.374 51 I CB -0.371 37.636 38.000 0.011 0.000 1.057 51 I HN 0.146 nan 8.210 nan 0.000 0.413 52 V N 0.788 120.704 119.914 0.004 0.000 2.323 52 V HA -0.232 3.888 4.120 -0.001 0.000 0.244 52 V C 2.685 178.775 176.094 -0.007 0.000 1.041 52 V CA 1.893 64.195 62.300 0.003 0.000 1.025 52 V CB -0.914 30.920 31.823 0.018 0.000 0.656 52 V HN 0.470 nan 8.190 nan 0.000 0.451 53 A N 0.365 123.188 122.820 0.005 0.000 1.883 53 A HA -0.292 4.028 4.320 -0.001 0.000 0.217 53 A C 2.035 179.615 177.584 -0.006 0.000 1.186 53 A CA 2.425 54.470 52.037 0.013 0.000 0.624 53 A CB -0.947 18.065 19.000 0.021 0.000 0.822 53 A HN 0.694 nan 8.150 nan 0.000 0.444 54 N N -0.069 118.621 118.700 -0.016 0.000 2.120 54 N HA -0.094 4.645 4.740 -0.001 0.000 0.188 54 N C 1.956 177.430 175.510 -0.060 0.000 1.024 54 N CA 1.035 54.068 53.050 -0.029 0.000 0.852 54 N CB -0.244 38.226 38.487 -0.027 0.000 1.003 54 N HN 0.512 nan 8.380 nan 0.000 0.424 55 A N 1.104 123.880 122.820 -0.074 0.000 1.930 55 A HA 0.036 4.355 4.320 -0.001 0.000 0.217 55 A C 2.309 179.776 177.584 -0.196 0.000 1.175 55 A CA 1.541 53.510 52.037 -0.114 0.000 0.627 55 A CB -0.698 18.245 19.000 -0.094 0.000 0.815 55 A HN 0.347 nan 8.150 nan 0.000 0.443 56 A N -0.016 122.685 122.820 -0.198 0.000 1.873 56 A HA -0.150 4.170 4.320 -0.001 0.000 0.215 56 A C 2.244 179.552 177.584 -0.461 0.000 1.186 56 A CA 1.457 53.255 52.037 -0.398 0.000 0.616 56 A CB -0.485 18.445 19.000 -0.116 0.000 0.823 56 A HN 0.535 nan 8.150 nan 0.000 0.442 57 R N -0.486 119.944 120.500 -0.116 0.000 2.083 57 R HA -0.130 4.209 4.340 -0.001 0.000 0.237 57 R C 2.496 178.764 176.300 -0.053 0.000 1.137 57 R CA 1.310 57.417 56.100 0.011 0.000 0.951 57 R CB -0.533 29.788 30.300 0.034 0.000 0.851 57 R HN 0.520 nan 8.270 nan 0.000 0.434 58 A N 1.394 124.151 122.820 -0.105 0.000 1.877 58 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 58 A C 2.124 179.629 177.584 -0.132 0.000 1.186 58 A CA 1.161 53.144 52.037 -0.092 0.000 0.620 58 A CB -0.535 18.412 19.000 -0.089 0.000 0.822 58 A HN 0.250 nan 8.150 nan 0.000 0.443 59 L N -1.136 119.924 121.223 -0.271 0.000 2.012 59 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 59 L C 2.098 178.851 176.870 -0.195 0.000 1.073 59 L CA 2.120 56.773 54.840 -0.311 0.000 0.748 59 L CB -0.819 40.925 42.059 -0.525 0.000 0.891 59 L HN 0.341 nan 8.230 nan 0.000 0.431 60 F N -0.096 119.852 119.950 -0.003 0.000 2.293 60 F HA 0.043 4.568 4.527 -0.002 0.000 0.300 60 F C 2.492 178.293 175.800 0.002 0.000 1.086 60 F CA 0.650 58.651 58.000 0.002 0.000 1.375 60 F CB -1.632 37.372 39.000 0.007 0.000 1.045 60 F HN 0.205 nan 8.300 nan 0.000 0.516 61 A N -0.147 122.753 122.820 0.134 0.000 1.929 61 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 61 A C 2.146 179.760 177.584 0.050 0.000 1.176 61 A CA 1.331 53.416 52.037 0.080 0.000 0.628 61 A CB -0.536 18.491 19.000 0.044 0.000 0.816 61 A HN 0.385 nan 8.150 nan 0.000 0.444 62 E N -0.590 119.627 120.200 0.028 0.000 2.122 62 E HA -0.048 4.302 4.350 -0.001 0.000 0.190 62 E C 0.383 177.000 176.600 0.028 0.000 0.977 62 E CA 0.593 57.000 56.400 0.013 0.000 0.820 62 E CB 0.069 29.760 29.700 -0.014 0.000 0.770 62 E HN 0.634 nan 8.360 nan 0.000 0.462 63 Q N 0.689 120.520 119.800 0.053 0.000 2.849 63 Q HA 0.129 4.469 4.340 -0.001 0.000 0.289 63 Q C -2.080 173.984 176.000 0.107 0.000 1.012 63 Q CA -1.445 54.398 55.803 0.067 0.000 0.899 63 Q CB 1.291 30.065 28.738 0.059 0.000 1.235 63 Q HN 0.098 nan 8.270 nan 0.000 0.457 64 P HA -0.230 nan 4.420 nan 0.000 0.230 64 P C 1.124 178.454 177.300 0.049 0.000 1.158 64 P CA 1.025 64.170 63.100 0.076 0.000 0.769 64 P CB 0.337 32.066 31.700 0.049 0.000 0.807 65 Q N 0.346 120.171 119.800 0.042 0.000 2.291 65 Q HA -0.106 4.233 4.340 -0.001 0.000 0.206 65 Q C 2.023 178.040 176.000 0.029 0.000 0.976 65 Q CA 1.153 56.968 55.803 0.021 0.000 0.875 65 Q CB -1.346 27.401 28.738 0.015 0.000 0.927 65 Q HN 0.309 nan 8.270 nan 0.000 0.450 66 L N 0.949 122.212 121.223 0.067 0.000 2.141 66 L HA -0.053 4.287 4.340 -0.001 0.000 0.209 66 L C 2.438 179.315 176.870 0.012 0.000 1.094 66 L CA 1.184 56.071 54.840 0.078 0.000 0.763 66 L CB -0.389 41.791 42.059 0.203 0.000 0.908 66 L HN 0.290 nan 8.230 nan 0.000 0.437 67 I N -3.875 116.678 120.570 -0.028 0.000 3.956 67 I HA 0.094 4.263 4.170 -0.001 0.000 0.333 67 I C 1.128 177.266 176.117 0.036 0.000 1.302 67 I CA -0.275 60.983 61.300 -0.070 0.000 1.122 67 I CB -0.117 37.752 38.000 -0.217 0.000 1.013 67 I HN 0.135 nan 8.210 nan 0.000 0.405 68 Q N 3.475 123.270 119.800 -0.009 0.000 2.364 68 Q HA 0.249 4.588 4.340 -0.001 0.000 0.267 68 Q C -2.157 173.704 176.000 -0.232 0.000 0.999 68 Q CA -1.677 54.082 55.803 -0.073 0.000 0.886 68 Q CB 0.582 29.280 28.738 -0.067 0.000 1.243 68 Q HN 0.073 nan 8.270 nan 0.000 0.415 69 P HA -0.078 nan 4.420 nan 0.000 0.260 69 P C 0.187 177.134 177.300 -0.590 0.000 1.172 69 P CA 1.618 64.020 63.100 -1.163 0.000 0.760 69 P CB 0.300 31.510 31.700 -0.816 0.000 0.773 70 G N 1.929 110.427 108.800 -0.503 0.000 2.234 70 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.235 70 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.235 70 G C 0.682 175.555 174.900 -0.045 0.000 0.997 70 G CA -0.113 44.890 45.100 -0.161 0.000 0.623 70 G HN 0.878 nan 8.290 nan 0.000 0.514 76 Y N 2.879 123.115 120.300 -0.106 0.000 2.397 76 Y HA 0.416 4.964 4.550 -0.002 0.000 0.335 76 Y C 0.929 176.790 175.900 -0.064 0.000 1.213 76 Y CA 1.672 59.716 58.100 -0.094 0.000 1.391 76 Y CB 0.483 38.903 38.460 -0.066 0.000 1.293 76 Y HN 1.386 nan 8.280 nan 0.000 0.557 77 T N 1.163 115.142 114.554 -0.959 0.000 0.541 77 T HA -0.211 4.138 4.350 -0.001 0.000 0.774 77 T C 0.212 174.716 174.700 -0.326 0.000 0.992 77 T CA 0.405 62.114 62.100 -0.652 0.000 4.077 77 T CB -1.304 67.335 68.868 -0.381 0.000 2.303 77 T HN 0.953 nan 8.240 nan 0.000 0.398 78 N N 0.644 119.197 118.700 -0.245 0.000 2.223 78 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 78 N C 2.181 177.633 175.510 -0.096 0.000 1.016 78 N CA 1.082 54.045 53.050 -0.145 0.000 0.863 78 N CB -0.140 38.282 38.487 -0.109 0.000 0.983 78 N HN 0.606 nan 8.380 nan 0.000 0.429 79 R N 1.543 121.989 120.500 -0.090 0.000 2.075 79 R HA 0.002 4.341 4.340 -0.001 0.000 0.232 79 R C 1.941 178.223 176.300 -0.030 0.000 1.126 79 R CA 1.040 57.113 56.100 -0.046 0.000 0.963 79 R CB 0.083 30.362 30.300 -0.035 0.000 0.858 79 R HN 0.207 nan 8.270 nan 0.000 0.435 80 R N -0.039 120.436 120.500 -0.041 0.000 2.092 80 R HA -0.124 4.216 4.340 -0.001 0.000 0.231 80 R C 2.275 178.572 176.300 -0.006 0.000 1.119 80 R CA 1.482 57.576 56.100 -0.009 0.000 0.970 80 R CB -0.368 29.930 30.300 -0.003 0.000 0.864 80 R HN 0.220 nan 8.270 nan 0.000 0.440 81 M N 1.058 120.627 119.600 -0.052 0.000 2.117 81 M HA -0.066 4.414 4.480 -0.001 0.000 0.262 81 M C 2.114 178.427 176.300 0.022 0.000 1.065 81 M CA 1.717 56.992 55.300 -0.041 0.000 1.114 81 M CB -0.359 32.171 32.600 -0.117 0.000 1.361 81 M HN 0.104 nan 8.290 nan 0.000 0.408 82 A N -0.201 122.622 122.820 0.004 0.000 1.902 82 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 82 A C 2.395 180.005 177.584 0.044 0.000 1.181 82 A CA 2.083 54.133 52.037 0.022 0.000 0.623 82 A CB -1.463 17.541 19.000 0.006 0.000 0.818 82 A HN 0.662 nan 8.150 nan 0.000 0.443 83 A N -1.100 121.747 122.820 0.045 0.000 1.902 83 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 83 A C 2.410 180.051 177.584 0.094 0.000 1.181 83 A CA 1.701 53.777 52.037 0.066 0.000 0.623 83 A CB -1.414 17.626 19.000 0.066 0.000 0.818 83 A HN 0.830 nan 8.150 nan 0.000 0.443 84 C N -0.437 118.924 119.300 0.102 0.000 2.432 84 C HA -0.042 4.417 4.460 -0.001 0.000 0.277 84 C C 2.619 177.685 174.990 0.127 0.000 1.249 84 C CA 1.204 60.300 59.018 0.130 0.000 1.725 84 C CB -1.585 26.262 27.740 0.178 0.000 2.028 84 C HN 0.584 nan 8.230 nan 0.000 0.477 85 L N 0.656 121.953 121.223 0.124 0.000 2.046 85 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 85 L C 3.030 179.945 176.870 0.076 0.000 1.077 85 L CA 1.999 56.900 54.840 0.101 0.000 0.747 85 L CB -0.862 41.252 42.059 0.092 0.000 0.896 85 L HN 0.424 nan 8.230 nan 0.000 0.432 86 R N 0.375 120.919 120.500 0.072 0.000 2.083 86 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 86 R C 1.812 178.158 176.300 0.076 0.000 1.137 86 R CA 2.165 58.302 56.100 0.063 0.000 0.951 86 R CB -0.246 30.090 30.300 0.059 0.000 0.851 86 R HN 0.299 nan 8.270 nan 0.000 0.434 87 D N 0.376 120.838 120.400 0.103 0.000 2.123 87 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 87 D C 1.992 178.360 176.300 0.114 0.000 0.992 87 D CA 1.600 55.679 54.000 0.132 0.000 0.833 87 D CB -0.172 40.748 40.800 0.200 0.000 0.954 87 D HN 0.318 nan 8.370 nan 0.000 0.455 88 M N 0.050 119.706 119.600 0.093 0.000 2.117 88 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 88 M C 2.222 178.558 176.300 0.061 0.000 1.065 88 M CA 1.281 56.626 55.300 0.074 0.000 1.114 88 M CB -0.218 32.412 32.600 0.049 0.000 1.361 88 M HN 0.022 nan 8.290 nan 0.000 0.408 89 E N 1.011 121.238 120.200 0.046 0.000 2.106 89 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 89 E C 1.887 178.480 176.600 -0.011 0.000 0.984 89 E CA 1.019 57.428 56.400 0.015 0.000 0.806 89 E CB -0.002 29.705 29.700 0.011 0.000 0.750 89 E HN 0.482 nan 8.360 nan 0.000 0.458 90 I N 0.885 121.470 120.570 0.025 0.000 2.179 90 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 90 I C 2.375 178.543 176.117 0.085 0.000 1.088 90 I CA 1.034 62.361 61.300 0.046 0.000 1.357 90 I CB -0.186 37.891 38.000 0.129 0.000 1.051 90 I HN 0.220 nan 8.210 nan 0.000 0.409 91 I N 0.070 120.701 120.570 0.101 0.000 2.179 91 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 91 I C 2.530 178.652 176.117 0.009 0.000 1.088 91 I CA 1.206 62.564 61.300 0.096 0.000 1.357 91 I CB -0.326 37.738 38.000 0.107 0.000 1.051 91 I HN 0.251 nan 8.210 nan 0.000 0.409 92 L N 1.150 122.376 121.223 0.006 0.000 2.046 92 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 92 L C 2.634 179.395 176.870 -0.182 0.000 1.077 92 L CA 1.759 56.584 54.840 -0.024 0.000 0.747 92 L CB -0.677 41.409 42.059 0.046 0.000 0.896 92 L HN 0.093 nan 8.230 nan 0.000 0.432 93 R N -1.895 118.443 120.500 -0.271 0.000 2.080 93 R HA -0.238 4.101 4.340 -0.001 0.000 0.236 93 R C 2.295 178.011 176.300 -0.974 0.000 1.137 93 R CA 2.164 57.910 56.100 -0.589 0.000 0.943 93 R CB -0.591 29.334 30.300 -0.625 0.000 0.846 93 R HN 0.397 nan 8.270 nan 0.000 0.431 94 Y N -0.189 119.767 120.300 -0.573 0.000 2.293 94 Y HA -0.149 4.402 4.550 0.002 0.000 0.291 94 Y C 2.250 177.943 175.900 -0.346 0.000 1.137 94 Y CA 1.128 58.954 58.100 -0.458 0.000 1.202 94 Y CB -0.220 38.126 38.460 -0.190 0.000 0.990 94 Y HN -0.082 nan 8.280 nan 0.000 0.537 95 V N -0.277 119.499 119.914 -0.231 0.000 2.343 95 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 95 V C 2.430 178.339 176.094 -0.310 0.000 1.051 95 V CA 2.379 64.469 62.300 -0.350 0.000 1.036 95 V CB -1.241 30.198 31.823 -0.640 0.000 0.654 95 V HN 0.627 nan 8.190 nan 0.000 0.451 96 T N -2.473 111.921 114.554 -0.266 0.000 2.867 96 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 96 T C 1.850 176.534 174.700 -0.027 0.000 1.057 96 T CA 1.442 63.459 62.100 -0.138 0.000 1.136 96 T CB -0.509 68.290 68.868 -0.115 0.000 0.874 96 T HN 0.394 nan 8.240 nan 0.000 0.466 97 Y N 2.226 122.442 120.300 -0.141 0.000 2.181 97 Y HA 0.272 4.821 4.550 -0.002 0.000 0.288 97 Y C 3.084 178.886 175.900 -0.163 0.000 1.146 97 Y CA -0.138 57.892 58.100 -0.117 0.000 1.164 97 Y CB -1.452 36.961 38.460 -0.078 0.000 0.982 97 Y HN 0.364 nan 8.280 nan 0.000 0.515 98 A N 0.155 122.902 122.820 -0.123 0.000 1.933 98 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 98 A C 2.338 179.648 177.584 -0.456 0.000 1.175 98 A CA 1.547 53.314 52.037 -0.449 0.000 0.628 98 A CB -1.044 17.389 19.000 -0.945 0.000 0.814 98 A HN 0.438 nan 8.150 nan 0.000 0.444 99 I N -0.998 119.409 120.570 -0.271 0.000 2.179 99 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 99 I C 2.441 178.580 176.117 0.036 0.000 1.088 99 I CA 1.263 62.560 61.300 -0.006 0.000 1.357 99 I CB -0.332 37.705 38.000 0.061 0.000 1.051 99 I HN 0.381 nan 8.210 nan 0.000 0.409 100 L N 1.224 122.463 121.223 0.027 0.000 2.046 100 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 100 L C 2.498 179.400 176.870 0.052 0.000 1.077 100 L CA 2.138 57.009 54.840 0.051 0.000 0.747 100 L CB -0.612 41.480 42.059 0.055 0.000 0.896 100 L HN 0.181 nan 8.230 nan 0.000 0.432 101 A N -1.063 121.769 122.820 0.020 0.000 2.014 101 A HA 0.242 4.562 4.320 -0.001 0.000 0.218 101 A C 1.840 179.441 177.584 0.028 0.000 1.163 101 A CA 0.944 52.997 52.037 0.027 0.000 0.652 101 A CB -0.944 18.052 19.000 -0.006 0.000 0.808 101 A HN 0.901 nan 8.150 nan 0.000 0.449 102 G N -1.096 107.721 108.800 0.029 0.000 2.147 102 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.244 102 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.244 102 G C -0.212 174.743 174.900 0.091 0.000 1.005 102 G CA 0.674 45.820 45.100 0.077 0.000 0.713 102 G HN 0.852 nan 8.290 nan 0.000 0.515 103 D N -1.794 118.634 120.400 0.046 0.000 2.736 103 D HA 0.572 5.212 4.640 -0.001 0.000 0.223 103 D C 1.101 177.380 176.300 -0.036 0.000 1.231 103 D CA 0.239 54.273 54.000 0.057 0.000 0.818 103 D CB 0.843 41.651 40.800 0.013 0.000 1.587 103 D HN 0.283 nan 8.370 nan 0.000 0.463 104 S N 0.754 116.493 115.700 0.065 0.000 2.593 104 S HA -0.009 4.460 4.470 -0.001 0.000 0.217 104 S C 1.755 176.343 174.600 -0.019 0.000 0.966 104 S CA 0.672 58.866 58.200 -0.009 0.000 0.914 104 S CB -0.297 63.009 63.200 0.177 0.000 0.776 104 S HN 0.444 nan 8.310 nan 0.000 0.523 105 S N 1.919 117.613 115.700 -0.009 0.000 2.359 105 S HA -0.161 4.308 4.470 -0.001 0.000 0.223 105 S C 1.795 176.384 174.600 -0.019 0.000 1.039 105 S CA 1.240 59.433 58.200 -0.011 0.000 1.042 105 S CB -1.278 61.918 63.200 -0.006 0.000 0.915 105 S HN 0.477 nan 8.310 nan 0.000 0.439 106 V N 1.437 121.348 119.914 -0.005 0.000 2.407 106 V HA -0.085 4.035 4.120 -0.001 0.000 0.248 106 V C 2.365 178.467 176.094 0.013 0.000 1.055 106 V CA 2.023 64.344 62.300 0.035 0.000 1.049 106 V CB -0.604 31.283 31.823 0.107 0.000 0.662 106 V HN 0.568 nan 8.190 nan 0.000 0.455 107 L N 0.610 121.828 121.223 -0.008 0.000 2.027 107 L HA -0.108 4.232 4.340 -0.001 0.000 0.206 107 L C 2.217 179.010 176.870 -0.129 0.000 1.074 107 L CA 2.514 57.315 54.840 -0.065 0.000 0.745 107 L CB -1.125 40.892 42.059 -0.070 0.000 0.898 107 L HN 0.377 nan 8.230 nan 0.000 0.433 108 D N -0.183 120.171 120.400 -0.076 0.000 2.097 108 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 108 D C 1.728 177.970 176.300 -0.097 0.000 0.989 108 D CA 1.635 55.593 54.000 -0.070 0.000 0.827 108 D CB -0.235 40.545 40.800 -0.032 0.000 0.966 108 D HN 0.455 nan 8.370 nan 0.000 0.456 109 D N 0.529 120.875 120.400 -0.090 0.000 2.117 109 D HA -0.056 4.583 4.640 -0.001 0.000 0.198 109 D C 1.901 178.118 176.300 -0.138 0.000 0.982 109 D CA 0.732 54.678 54.000 -0.090 0.000 0.828 109 D CB -0.011 40.755 40.800 -0.057 0.000 0.967 109 D HN 0.234 nan 8.370 nan 0.000 0.464 110 R N -0.869 119.499 120.500 -0.220 0.000 2.312 110 R HA 0.191 4.531 4.340 -0.001 0.000 0.205 110 R C 1.442 177.406 176.300 -0.560 0.000 0.904 110 R CA -0.063 55.846 56.100 -0.319 0.000 1.052 110 R CB 0.652 30.810 30.300 -0.237 0.000 1.014 110 R HN 0.177 nan 8.270 nan 0.000 0.503 111 C N -0.978 118.003 119.300 -0.531 0.000 2.947 111 C HA 0.249 4.709 4.460 -0.001 0.000 0.337 111 C C 1.984 176.826 174.990 -0.248 0.000 2.005 111 C CA -0.227 58.489 59.018 -0.503 0.000 2.072 111 C CB -0.326 26.980 27.740 -0.724 0.000 1.873 111 C HN 0.314 nan 8.230 nan 0.000 0.682 112 L N 2.219 123.332 121.223 -0.184 0.000 2.141 112 L HA 0.022 4.362 4.340 -0.001 0.000 0.209 112 L C 0.144 176.958 176.870 -0.094 0.000 1.094 112 L CA 0.939 55.716 54.840 -0.104 0.000 0.763 112 L CB -0.956 41.067 42.059 -0.060 0.000 0.908 112 L HN 0.489 nan 8.230 nan 0.000 0.437 113 N N 1.287 119.927 118.700 -0.100 0.000 2.452 113 N HA 0.163 4.902 4.740 -0.001 0.000 0.266 113 N C 1.120 176.579 175.510 -0.086 0.000 1.209 113 N CA 1.104 54.107 53.050 -0.078 0.000 0.929 113 N CB 0.873 39.319 38.487 -0.070 0.000 1.063 113 N HN 0.336 nan 8.380 nan 0.000 0.472 114 G N 0.953 109.710 108.800 -0.072 0.000 2.179 114 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.260 114 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.260 114 G C 0.827 175.658 174.900 -0.116 0.000 0.977 114 G CA 0.334 45.388 45.100 -0.077 0.000 0.641 114 G HN 0.511 nan 8.290 nan 0.000 0.533 115 L N 1.089 122.226 121.223 -0.143 0.000 2.056 115 L HA 0.232 4.572 4.340 -0.001 0.000 0.207 115 L C 2.672 179.396 176.870 -0.243 0.000 1.078 115 L CA 2.902 57.587 54.840 -0.257 0.000 0.749 115 L CB -0.626 41.296 42.059 -0.228 0.000 0.901 115 L HN 0.440 nan 8.230 nan 0.000 0.433 116 R N -0.622 119.839 120.500 -0.066 0.000 2.096 116 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 116 R C 1.937 178.252 176.300 0.026 0.000 1.127 116 R CA 1.764 57.889 56.100 0.041 0.000 0.968 116 R CB -0.052 30.278 30.300 0.049 0.000 0.861 116 R HN 0.372 nan 8.270 nan 0.000 0.440 117 E N -0.640 119.548 120.200 -0.021 0.000 2.208 117 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 117 E C 1.810 178.396 176.600 -0.023 0.000 0.988 117 E CA 1.566 57.959 56.400 -0.012 0.000 0.828 117 E CB -0.015 29.672 29.700 -0.021 0.000 0.763 117 E HN 0.298 nan 8.360 nan 0.000 0.478 118 T N 0.073 114.574 114.554 -0.089 0.000 2.737 118 T HA -0.133 4.216 4.350 -0.001 0.000 0.265 118 T C 1.196 175.883 174.700 -0.022 0.000 1.038 118 T CA 1.108 63.140 62.100 -0.113 0.000 1.144 118 T CB -0.377 68.340 68.868 -0.252 0.000 0.866 118 T HN 0.152 nan 8.240 nan 0.000 0.434 119 Y N 2.058 122.366 120.300 0.012 0.000 2.224 119 Y HA -0.070 4.480 4.550 -0.000 0.000 0.289 119 Y C 2.679 178.589 175.900 0.016 0.000 1.146 119 Y CA 0.364 58.475 58.100 0.017 0.000 1.182 119 Y CB -0.835 37.637 38.460 0.020 0.000 0.983 119 Y HN 0.347 nan 8.280 nan 0.000 0.524 120 Q N -0.642 119.258 119.800 0.168 0.000 2.084 120 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 120 Q C 2.578 178.621 176.000 0.073 0.000 0.978 120 Q CA 1.422 57.284 55.803 0.098 0.000 0.844 120 Q CB -0.389 28.389 28.738 0.066 0.000 0.898 120 Q HN 0.476 nan 8.270 nan 0.000 0.426 121 A N 0.871 123.727 122.820 0.060 0.000 1.933 121 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 121 A C 2.047 179.663 177.584 0.054 0.000 1.175 121 A CA 1.100 53.163 52.037 0.043 0.000 0.628 121 A CB -0.547 18.468 19.000 0.026 0.000 0.814 121 A HN 0.273 nan 8.150 nan 0.000 0.444 122 L N -1.851 119.419 121.223 0.080 0.000 2.179 122 L HA 0.132 4.472 4.340 -0.001 0.000 0.208 122 L C 1.833 178.750 176.870 0.079 0.000 1.096 122 L CA 0.810 55.702 54.840 0.086 0.000 0.779 122 L CB -0.287 41.849 42.059 0.128 0.000 0.922 122 L HN 0.606 nan 8.230 nan 0.000 0.443 123 G N -0.356 108.495 108.800 0.084 0.000 2.144 123 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 123 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 123 G C 0.233 175.162 174.900 0.049 0.000 0.988 123 G CA 0.012 45.147 45.100 0.059 0.000 0.659 123 G HN 0.216 nan 8.290 nan 0.000 0.522 124 T N 3.201 117.795 114.554 0.068 0.000 2.851 124 T HA 0.495 4.844 4.350 -0.001 0.000 0.298 124 T C -2.041 172.608 174.700 -0.084 0.000 0.977 124 T CA -0.461 61.626 62.100 -0.022 0.000 1.126 124 T CB 1.709 70.537 68.868 -0.068 0.000 0.916 124 T HN 0.170 nan 8.240 nan 0.000 0.529 125 P HA 0.212 nan 4.420 nan 0.000 0.277 125 P C 1.083 178.289 177.300 -0.157 0.000 1.354 125 P CA -0.248 62.800 63.100 -0.087 0.000 0.891 125 P CB 0.462 32.132 31.700 -0.049 0.000 1.058 126 G N 3.292 112.022 108.800 -0.116 0.000 2.432 126 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 126 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 126 G C 1.488 176.354 174.900 -0.056 0.000 1.135 126 G CA 0.862 45.900 45.100 -0.103 0.000 0.767 126 G HN 0.514 nan 8.290 nan 0.000 0.550 127 S N 0.598 116.278 115.700 -0.034 0.000 2.399 127 S HA -0.082 4.387 4.470 -0.001 0.000 0.231 127 S C 2.380 176.960 174.600 -0.034 0.000 1.022 127 S CA 1.625 59.813 58.200 -0.020 0.000 0.983 127 S CB -0.297 62.897 63.200 -0.011 0.000 0.803 127 S HN 0.230 nan 8.310 nan 0.000 0.480 128 S N 1.250 116.917 115.700 -0.055 0.000 2.414 128 S HA 0.070 4.539 4.470 -0.001 0.000 0.227 128 S C 1.929 176.483 174.600 -0.076 0.000 1.022 128 S CA 0.915 59.081 58.200 -0.056 0.000 0.958 128 S CB -0.406 62.767 63.200 -0.045 0.000 0.797 128 S HN 0.432 nan 8.310 nan 0.000 0.493 129 V N 2.225 122.072 119.914 -0.111 0.000 2.358 129 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 129 V C 2.667 178.747 176.094 -0.024 0.000 1.047 129 V CA 1.601 63.843 62.300 -0.097 0.000 1.035 129 V CB -1.237 30.481 31.823 -0.174 0.000 0.658 129 V HN 0.523 nan 8.190 nan 0.000 0.452 130 A N -0.061 122.752 122.820 -0.010 0.000 1.908 130 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 130 A C 2.408 179.993 177.584 0.001 0.000 1.181 130 A CA 2.164 54.212 52.037 0.017 0.000 0.627 130 A CB -0.711 18.300 19.000 0.018 0.000 0.818 130 A HN 0.342 nan 8.150 nan 0.000 0.445 131 V N -0.254 119.645 119.914 -0.024 0.000 2.343 131 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 131 V C 3.047 179.108 176.094 -0.056 0.000 1.051 131 V CA 1.908 64.184 62.300 -0.041 0.000 1.036 131 V CB -1.185 30.607 31.823 -0.051 0.000 0.654 131 V HN 0.630 nan 8.190 nan 0.000 0.451 132 A N -0.101 122.680 122.820 -0.065 0.000 1.902 132 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 132 A C 2.177 179.743 177.584 -0.031 0.000 1.181 132 A CA 1.911 53.901 52.037 -0.078 0.000 0.623 132 A CB -0.524 18.424 19.000 -0.086 0.000 0.818 132 A HN 0.510 nan 8.150 nan 0.000 0.443 133 I N -0.622 119.959 120.570 0.019 0.000 2.179 133 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 133 I C 2.686 178.816 176.117 0.022 0.000 1.088 133 I CA 1.188 62.544 61.300 0.093 0.000 1.357 133 I CB -0.384 37.705 38.000 0.149 0.000 1.051 133 I HN 0.325 nan 8.210 nan 0.000 0.409 134 Q N 1.011 120.801 119.800 -0.015 0.000 2.135 134 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 134 Q C 2.154 178.069 176.000 -0.141 0.000 0.981 134 Q CA 1.510 57.270 55.803 -0.072 0.000 0.856 134 Q CB -0.289 28.423 28.738 -0.044 0.000 0.902 134 Q HN 0.539 nan 8.270 nan 0.000 0.425 135 K N -0.054 120.277 120.400 -0.116 0.000 2.057 135 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 135 K C 2.222 178.720 176.600 -0.171 0.000 1.050 135 K CA 1.099 57.309 56.287 -0.128 0.000 0.935 135 K CB -0.108 32.328 32.500 -0.108 0.000 0.715 135 K HN 0.195 nan 8.250 nan 0.000 0.439 136 M N 0.877 120.376 119.600 -0.169 0.000 2.213 136 M HA -0.168 4.312 4.480 -0.001 0.000 0.263 136 M C 2.320 178.306 176.300 -0.524 0.000 1.062 136 M CA 1.399 56.583 55.300 -0.194 0.000 1.105 136 M CB -0.252 32.340 32.600 -0.014 0.000 1.385 136 M HN 0.089 nan 8.290 nan 0.000 0.417 137 K N 0.834 120.720 120.400 -0.857 0.000 2.009 137 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 137 K C 1.368 177.596 176.600 -0.620 0.000 1.049 137 K CA 1.960 57.416 56.287 -1.385 0.000 0.929 137 K CB -0.074 31.905 32.500 -0.869 0.000 0.714 137 K HN 0.221 nan 8.250 nan 0.000 0.440 138 D N 0.264 120.453 120.400 -0.351 0.000 2.144 138 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 138 D C 1.762 177.965 176.300 -0.161 0.000 0.984 138 D CA 1.383 55.263 54.000 -0.200 0.000 0.834 138 D CB -0.161 40.557 40.800 -0.138 0.000 0.955 138 D HN 0.405 nan 8.370 nan 0.000 0.465 139 A N 0.978 123.696 122.820 -0.169 0.000 1.897 139 A HA 0.089 4.409 4.320 -0.001 0.000 0.215 139 A C 2.317 179.850 177.584 -0.086 0.000 1.181 139 A CA 1.755 53.728 52.037 -0.106 0.000 0.620 139 A CB -0.551 18.396 19.000 -0.088 0.000 0.821 139 A HN 0.219 nan 8.150 nan 0.000 0.443 140 A N 0.073 122.817 122.820 -0.126 0.000 1.902 140 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 140 A C 2.103 179.689 177.584 0.004 0.000 1.181 140 A CA 1.543 53.565 52.037 -0.024 0.000 0.623 140 A CB -0.580 18.453 19.000 0.054 0.000 0.818 140 A HN 0.485 nan 8.150 nan 0.000 0.443 141 I N -0.408 120.135 120.570 -0.045 0.000 2.315 141 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 141 I C 2.939 179.051 176.117 -0.008 0.000 1.117 141 I CA 0.886 62.184 61.300 -0.004 0.000 1.404 141 I CB -0.311 37.674 38.000 -0.026 0.000 1.071 141 I HN 0.359 nan 8.210 nan 0.000 0.419 142 A N 1.023 123.826 122.820 -0.029 0.000 1.933 142 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 142 A C 2.289 179.870 177.584 -0.006 0.000 1.175 142 A CA 1.499 53.524 52.037 -0.020 0.000 0.628 142 A CB -0.697 18.285 19.000 -0.030 0.000 0.814 142 A HN 0.372 nan 8.150 nan 0.000 0.444 143 I N -0.608 119.961 120.570 -0.002 0.000 2.233 143 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 143 I C 2.968 179.097 176.117 0.020 0.000 1.093 143 I CA 0.958 62.263 61.300 0.009 0.000 1.380 143 I CB -0.310 37.698 38.000 0.012 0.000 1.067 143 I HN 0.347 nan 8.210 nan 0.000 0.413 144 A N 0.404 123.243 122.820 0.032 0.000 1.933 144 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 144 A C 1.873 179.477 177.584 0.033 0.000 1.175 144 A CA 2.062 54.125 52.037 0.042 0.000 0.628 144 A CB -0.629 18.410 19.000 0.065 0.000 0.814 144 A HN 0.438 nan 8.150 nan 0.000 0.444 145 N N 0.308 119.023 118.700 0.025 0.000 2.276 145 N HA 0.029 4.768 4.740 -0.001 0.000 0.212 145 N C -0.465 175.053 175.510 0.012 0.000 1.127 145 N CA -0.168 52.893 53.050 0.019 0.000 0.834 145 N CB -0.123 38.374 38.487 0.016 0.000 1.014 145 N HN 0.278 nan 8.380 nan 0.000 0.491 146 D N 0.776 121.183 120.400 0.012 0.000 2.382 146 D HA 0.018 4.658 4.640 -0.001 0.000 0.259 146 D C -1.369 174.937 176.300 0.009 0.000 1.224 146 D CA -1.463 52.542 54.000 0.008 0.000 0.894 146 D CB 1.296 42.101 40.800 0.007 0.000 1.127 146 D HN 0.243 nan 8.370 nan 0.000 0.487 147 P HA -0.085 nan 4.420 nan 0.000 0.226 147 P C -0.023 177.281 177.300 0.008 0.000 1.153 147 P CA 0.157 63.261 63.100 0.008 0.000 0.777 147 P CB 0.354 32.057 31.700 0.006 0.000 0.794 148 N N 0.765 119.469 118.700 0.007 0.000 2.518 148 N HA 0.234 4.973 4.740 -0.001 0.000 0.266 148 N C 1.388 176.903 175.510 0.008 0.000 1.196 148 N CA 1.136 54.190 53.050 0.006 0.000 0.947 148 N CB -0.340 38.150 38.487 0.005 0.000 1.098 148 N HN 0.085 nan 8.380 nan 0.000 0.450 149 G N 0.758 109.562 108.800 0.008 0.000 2.249 149 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.273 149 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.273 149 G C -0.053 174.853 174.900 0.010 0.000 1.036 149 G CA 0.458 45.563 45.100 0.009 0.000 0.824 149 G HN 0.626 nan 8.290 nan 0.000 0.504 150 I N -0.927 119.649 120.570 0.011 0.000 2.842 150 I HA 0.387 4.556 4.170 -0.001 0.000 0.297 150 I C 0.194 176.318 176.117 0.012 0.000 1.380 150 I CA -0.795 60.513 61.300 0.013 0.000 1.018 150 I CB 1.584 39.593 38.000 0.015 0.000 1.311 150 I HN 0.017 nan 8.210 nan 0.000 0.439 151 T N 6.798 121.360 114.554 0.013 0.000 2.871 151 T HA 0.163 4.513 4.350 -0.001 0.000 0.296 151 T C -2.367 172.341 174.700 0.013 0.000 0.998 151 T CA -0.221 61.886 62.100 0.012 0.000 1.162 151 T CB -0.172 68.704 68.868 0.013 0.000 0.947 151 T HN 0.293 nan 8.240 nan 0.000 0.536 152 P HA 0.481 nan 4.420 nan 0.000 0.268 152 P C 0.167 177.474 177.300 0.012 0.000 1.204 152 P CA 0.090 63.196 63.100 0.011 0.000 0.768 152 P CB 0.678 32.383 31.700 0.009 0.000 0.842 153 G N 1.072 109.879 108.800 0.012 0.000 2.451 153 G HA2 0.378 4.337 3.960 -0.001 0.000 0.292 153 G HA3 0.378 4.337 3.960 -0.001 0.000 0.292 153 G C -2.064 172.844 174.900 0.013 0.000 1.427 153 G CA -0.588 44.520 45.100 0.013 0.000 0.792 153 G HN 0.452 nan 8.290 nan 0.000 0.498 154 D N -0.987 119.421 120.400 0.014 0.000 2.317 154 D HA 0.511 5.150 4.640 -0.001 0.000 0.234 154 D C 0.539 176.848 176.300 0.016 0.000 1.112 154 D CA -0.383 53.624 54.000 0.013 0.000 0.840 154 D CB 0.896 41.702 40.800 0.011 0.000 1.078 154 D HN 0.349 nan 8.370 nan 0.000 0.486 155 C N 2.984 122.294 119.300 0.016 0.000 2.863 155 C HA 0.128 4.587 4.460 -0.001 0.000 0.284 155 C C 2.182 177.183 174.990 0.018 0.000 1.426 155 C CA 0.149 59.180 59.018 0.021 0.000 1.782 155 C CB -1.539 26.216 27.740 0.026 0.000 2.554 155 C HN 0.769 nan 8.230 nan 0.000 0.566 156 S N 2.011 117.718 115.700 0.012 0.000 2.370 156 S HA -0.163 4.306 4.470 -0.001 0.000 0.226 156 S C 2.041 176.644 174.600 0.004 0.000 1.033 156 S CA 1.545 59.750 58.200 0.007 0.000 1.011 156 S CB -0.400 62.802 63.200 0.004 0.000 0.852 156 S HN 0.633 nan 8.310 nan 0.000 0.457 157 A N 2.035 124.857 122.820 0.004 0.000 1.877 157 A HA 0.051 4.371 4.320 -0.001 0.000 0.216 157 A C 2.274 179.857 177.584 -0.002 0.000 1.186 157 A CA 1.654 53.689 52.037 -0.003 0.000 0.620 157 A CB -1.007 17.993 19.000 -0.001 0.000 0.822 157 A HN 0.542 nan 8.150 nan 0.000 0.443 158 L N -0.896 120.335 121.223 0.013 0.000 2.042 158 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 158 L C 2.294 179.183 176.870 0.031 0.000 1.076 158 L CA 2.038 56.894 54.840 0.027 0.000 0.749 158 L CB -0.498 41.587 42.059 0.043 0.000 0.893 158 L HN 0.300 nan 8.230 nan 0.000 0.432 159 M N -1.248 118.370 119.600 0.029 0.000 2.213 159 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 159 M C 2.564 178.875 176.300 0.019 0.000 1.062 159 M CA 1.709 57.031 55.300 0.036 0.000 1.105 159 M CB -1.660 30.956 32.600 0.026 0.000 1.385 159 M HN 0.497 nan 8.290 nan 0.000 0.417 160 S N 0.013 115.710 115.700 -0.006 0.000 2.383 160 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 160 S C 1.916 176.471 174.600 -0.076 0.000 1.026 160 S CA 1.479 59.661 58.200 -0.029 0.000 0.981 160 S CB -0.087 63.094 63.200 -0.032 0.000 0.818 160 S HN 0.555 nan 8.310 nan 0.000 0.472 161 E N 0.274 120.416 120.200 -0.097 0.000 2.072 161 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 161 E C 2.028 178.427 176.600 -0.335 0.000 0.985 161 E CA 1.347 57.605 56.400 -0.235 0.000 0.801 161 E CB -0.230 29.387 29.700 -0.139 0.000 0.750 161 E HN 0.636 nan 8.360 nan 0.000 0.452 162 I N 1.022 121.567 120.570 -0.042 0.000 2.226 162 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 162 I C 2.614 178.858 176.117 0.212 0.000 1.100 162 I CA 1.017 62.410 61.300 0.156 0.000 1.374 162 I CB -0.369 37.773 38.000 0.235 0.000 1.057 162 I HN 0.171 nan 8.210 nan 0.000 0.413 163 A N 0.977 123.878 122.820 0.135 0.000 1.940 163 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 163 A C 2.435 180.079 177.584 0.100 0.000 1.176 163 A CA 1.910 54.040 52.037 0.155 0.000 0.631 163 A CB -1.411 17.619 19.000 0.050 0.000 0.814 163 A HN 0.476 nan 8.150 nan 0.000 0.446 164 G N -1.403 107.355 108.800 -0.070 0.000 2.440 164 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 164 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 164 G C 1.420 176.273 174.900 -0.079 0.000 1.154 164 G CA 1.259 46.276 45.100 -0.138 0.000 0.767 164 G HN 0.531 nan 8.290 nan 0.000 0.552 165 Y N -0.064 120.251 120.300 0.025 0.000 2.181 165 Y HA 0.071 4.620 4.550 -0.002 0.000 0.288 165 Y C 2.525 178.390 175.900 -0.059 0.000 1.146 165 Y CA 0.338 58.404 58.100 -0.057 0.000 1.164 165 Y CB -0.920 37.448 38.460 -0.153 0.000 0.982 165 Y HN 0.165 nan 8.280 nan 0.000 0.515 166 F N 0.589 120.632 119.950 0.155 0.000 2.102 166 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 166 F C 2.138 177.974 175.800 0.059 0.000 1.105 166 F CA 1.721 59.775 58.000 0.090 0.000 1.239 166 F CB -0.592 38.443 39.000 0.058 0.000 0.991 166 F HN 0.030 nan 8.300 nan 0.000 0.474 167 D N -0.466 120.074 120.400 0.233 0.000 2.178 167 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 167 D C 2.328 178.688 176.300 0.099 0.000 0.980 167 D CA 0.840 54.917 54.000 0.128 0.000 0.842 167 D CB -0.398 40.447 40.800 0.075 0.000 0.948 167 D HN 0.209 nan 8.370 nan 0.000 0.472 168 R N 0.577 121.136 120.500 0.098 0.000 2.081 168 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 168 R C 2.108 178.453 176.300 0.075 0.000 1.131 168 R CA 1.397 57.545 56.100 0.079 0.000 0.960 168 R CB -0.082 30.277 30.300 0.098 0.000 0.856 168 R HN 0.095 nan 8.270 nan 0.000 0.436 169 A N 0.565 123.437 122.820 0.088 0.000 1.898 169 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 169 A C 2.311 179.952 177.584 0.095 0.000 1.181 169 A CA 1.535 53.619 52.037 0.078 0.000 0.620 169 A CB -0.665 18.379 19.000 0.074 0.000 0.819 169 A HN 0.518 nan 8.150 nan 0.000 0.442 170 A N -0.107 122.779 122.820 0.111 0.000 1.902 170 A HA 0.165 4.484 4.320 -0.001 0.000 0.217 170 A C 2.466 180.093 177.584 0.071 0.000 1.181 170 A CA 2.024 54.117 52.037 0.093 0.000 0.623 170 A CB -0.922 18.132 19.000 0.090 0.000 0.818 170 A HN 1.035 nan 8.150 nan 0.000 0.443 171 A N -0.316 122.541 122.820 0.063 0.000 1.969 171 A HA 0.258 4.577 4.320 -0.001 0.000 0.218 171 A C 2.364 179.977 177.584 0.048 0.000 1.169 171 A CA 1.654 53.720 52.037 0.048 0.000 0.635 171 A CB -0.797 18.227 19.000 0.040 0.000 0.810 171 A HN 1.050 nan 8.150 nan 0.000 0.445 172 A N -0.320 122.532 122.820 0.052 0.000 2.121 172 A HA 0.146 4.465 4.320 -0.001 0.000 0.218 172 A C 1.995 179.619 177.584 0.067 0.000 1.154 172 A CA 1.858 53.922 52.037 0.045 0.000 0.679 172 A CB -0.600 18.418 19.000 0.031 0.000 0.795 172 A HN 1.140 nan 8.150 nan 0.000 0.458 173 V N -4.627 115.345 119.914 0.096 0.000 3.307 173 V HA 0.597 4.716 4.120 -0.001 0.000 0.244 173 V C 1.255 177.412 176.094 0.104 0.000 1.196 173 V CA 0.290 62.681 62.300 0.150 0.000 1.132 173 V CB -0.994 30.964 31.823 0.225 0.000 0.875 173 V HN 0.456 nan 8.190 nan 0.000 0.468 174 A N 0.000 122.861 122.820 0.068 0.000 2.254 174 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 174 A CA 0.000 52.063 52.037 0.044 0.000 0.836 174 A CB 0.000 19.020 19.000 0.033 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486