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 1jbo_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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 2.812 124.038 121.223 0.004 0.000 2.342 2 L HA 0.614 4.954 4.340 -0.001 0.000 0.271 2 L C -0.588 176.295 176.870 0.022 0.000 1.008 2 L CA -0.912 53.937 54.840 0.015 0.000 0.818 2 L CB 1.880 43.946 42.059 0.011 0.000 1.296 2 L HN 0.700 nan 8.230 nan 0.000 0.427 3 D N 1.316 121.747 120.400 0.050 0.000 2.478 3 D HA 0.361 5.000 4.640 -0.001 0.000 0.263 3 D C 0.879 177.200 176.300 0.035 0.000 1.153 3 D CA -0.317 53.724 54.000 0.067 0.000 1.038 3 D CB 1.168 42.053 40.800 0.142 0.000 1.120 3 D HN 0.484 nan 8.370 nan 0.000 0.564 4 A N -0.623 122.164 122.820 -0.056 0.000 1.940 4 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 4 A C 1.961 179.408 177.584 -0.227 0.000 1.176 4 A CA 1.212 53.124 52.037 -0.208 0.000 0.631 4 A CB -1.051 17.710 19.000 -0.399 0.000 0.814 4 A HN 0.525 nan 8.150 nan 0.000 0.446 5 F N -0.061 119.898 119.950 0.015 0.000 2.098 5 F HA 0.058 4.584 4.527 -0.001 0.000 0.294 5 F C 2.835 178.635 175.800 0.000 0.000 1.107 5 F CA 0.825 58.832 58.000 0.012 0.000 1.234 5 F CB -0.886 38.126 39.000 0.019 0.000 1.002 5 F HN 0.220 nan 8.300 nan 0.000 0.472 6 A N 0.237 123.172 122.820 0.193 0.000 1.948 6 A HA -0.307 4.013 4.320 -0.001 0.000 0.220 6 A C 2.226 179.836 177.584 0.043 0.000 1.177 6 A CA 2.255 54.346 52.037 0.090 0.000 0.636 6 A CB -0.930 18.111 19.000 0.068 0.000 0.815 6 A HN 0.402 nan 8.150 nan 0.000 0.449 7 K N -0.471 119.944 120.400 0.024 0.000 2.057 7 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 7 K C 1.748 178.342 176.600 -0.009 0.000 1.049 7 K CA 1.565 57.852 56.287 0.000 0.000 0.931 7 K CB -0.252 32.240 32.500 -0.013 0.000 0.714 7 K HN 0.231 nan 8.250 nan 0.000 0.440 8 V N 0.652 120.559 119.914 -0.011 0.000 2.358 8 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 8 V C 2.287 178.366 176.094 -0.025 0.000 1.047 8 V CA 1.437 63.723 62.300 -0.024 0.000 1.035 8 V CB -0.116 31.689 31.823 -0.030 0.000 0.658 8 V HN 0.171 nan 8.190 nan 0.000 0.452 9 V N 0.401 120.314 119.914 -0.001 0.000 2.295 9 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 9 V C 2.741 178.819 176.094 -0.026 0.000 1.049 9 V CA 2.134 64.426 62.300 -0.014 0.000 1.024 9 V CB -1.158 30.671 31.823 0.011 0.000 0.648 9 V HN 0.564 nan 8.190 nan 0.000 0.447 10 A N -0.747 122.064 122.820 -0.014 0.000 1.908 10 A HA -0.318 4.001 4.320 -0.001 0.000 0.218 10 A C 2.161 179.730 177.584 -0.025 0.000 1.181 10 A CA 2.146 54.172 52.037 -0.019 0.000 0.627 10 A CB -0.521 18.472 19.000 -0.011 0.000 0.818 10 A HN 0.659 nan 8.150 nan 0.000 0.445 11 Q N -0.763 119.022 119.800 -0.025 0.000 2.124 11 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 11 Q C 2.366 178.345 176.000 -0.035 0.000 0.977 11 Q CA 1.336 57.122 55.803 -0.027 0.000 0.850 11 Q CB -0.365 28.356 28.738 -0.027 0.000 0.901 11 Q HN 0.693 nan 8.270 nan 0.000 0.429 12 A N 1.006 123.799 122.820 -0.046 0.000 1.929 12 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 12 A C 1.674 179.222 177.584 -0.060 0.000 1.176 12 A CA 1.631 53.635 52.037 -0.056 0.000 0.628 12 A CB -0.430 18.524 19.000 -0.076 0.000 0.816 12 A HN 0.348 nan 8.150 nan 0.000 0.444 13 D N 0.054 120.418 120.400 -0.060 0.000 2.117 13 D HA -0.034 4.605 4.640 -0.001 0.000 0.197 13 D C 1.954 178.226 176.300 -0.047 0.000 0.987 13 D CA 1.538 55.499 54.000 -0.064 0.000 0.829 13 D CB -0.189 40.577 40.800 -0.056 0.000 0.961 13 D HN 0.317 nan 8.370 nan 0.000 0.460 14 A N -0.235 122.564 122.820 -0.035 0.000 2.070 14 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 14 A C 1.949 179.519 177.584 -0.023 0.000 1.159 14 A CA 0.906 52.927 52.037 -0.026 0.000 0.656 14 A CB -0.282 18.705 19.000 -0.021 0.000 0.800 14 A HN 0.072 nan 8.150 nan 0.000 0.453 15 R N -1.345 119.140 120.500 -0.025 0.000 2.300 15 R HA 0.149 4.489 4.340 -0.001 0.000 0.199 15 R C 1.292 177.582 176.300 -0.017 0.000 0.920 15 R CA 0.493 56.583 56.100 -0.017 0.000 1.046 15 R CB -0.888 29.403 30.300 -0.015 0.000 0.984 15 R HN 0.805 nan 8.270 nan 0.000 0.493 16 G N 1.652 110.433 108.800 -0.033 0.000 2.176 16 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.252 16 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.252 16 G C -0.334 174.542 174.900 -0.041 0.000 1.024 16 G CA 0.271 45.346 45.100 -0.041 0.000 0.755 16 G HN 0.376 nan 8.290 nan 0.000 0.507 17 E N -1.012 119.159 120.200 -0.049 0.000 2.207 17 E HA 0.625 4.975 4.350 -0.001 0.000 0.270 17 E C -0.043 176.527 176.600 -0.049 0.000 0.927 17 E CA -1.006 55.397 56.400 0.005 0.000 0.799 17 E CB 1.060 30.774 29.700 0.024 0.000 1.172 17 E HN 0.127 nan 8.360 nan 0.000 0.404 18 F N 1.238 121.181 119.950 -0.012 0.000 2.444 18 F HA 0.090 4.617 4.527 -0.001 0.000 0.331 18 F C 0.615 176.364 175.800 -0.085 0.000 1.167 18 F CA -0.401 57.591 58.000 -0.013 0.000 1.262 18 F CB 0.255 39.277 39.000 0.037 0.000 1.196 18 F HN 0.245 nan 8.300 nan 0.000 0.583 19 L N 1.213 122.423 121.223 -0.022 0.000 2.467 19 L HA 0.149 4.488 4.340 -0.001 0.000 0.270 19 L C 0.586 177.304 176.870 -0.252 0.000 1.205 19 L CA 0.542 55.169 54.840 -0.355 0.000 0.828 19 L CB 0.269 41.733 42.059 -0.991 0.000 1.101 19 L HN 0.609 nan 8.230 nan 0.000 0.479 20 T N 1.195 115.628 114.554 -0.201 0.000 2.847 20 T HA 0.134 4.483 4.350 -0.001 0.000 0.279 20 T C 1.238 175.966 174.700 0.045 0.000 0.984 20 T CA -0.556 61.522 62.100 -0.037 0.000 0.988 20 T CB 0.630 69.490 68.868 -0.013 0.000 1.040 20 T HN 0.519 nan 8.240 nan 0.000 0.528 21 N N 1.004 119.811 118.700 0.178 0.000 2.166 21 N HA -0.092 4.647 4.740 -0.001 0.000 0.186 21 N C 1.992 177.605 175.510 0.172 0.000 1.019 21 N CA 1.214 54.416 53.050 0.253 0.000 0.856 21 N CB -0.571 38.008 38.487 0.155 0.000 0.993 21 N HN 0.665 nan 8.380 nan 0.000 0.426 22 A N 1.017 123.889 122.820 0.085 0.000 1.898 22 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 22 A C 2.171 179.780 177.584 0.042 0.000 1.181 22 A CA 1.220 53.291 52.037 0.056 0.000 0.620 22 A CB -0.504 18.513 19.000 0.028 0.000 0.819 22 A HN 0.328 nan 8.150 nan 0.000 0.442 23 Q N -1.511 118.282 119.800 -0.011 0.000 2.050 23 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 23 Q C 1.844 177.844 176.000 0.000 0.000 0.980 23 Q CA 1.562 57.326 55.803 -0.065 0.000 0.840 23 Q CB -0.312 28.319 28.738 -0.177 0.000 0.898 23 Q HN 0.676 nan 8.270 nan 0.000 0.424 24 F N 1.515 121.497 119.950 0.053 0.000 2.126 24 F HA -0.227 4.299 4.527 -0.001 0.000 0.299 24 F C 1.959 177.793 175.800 0.058 0.000 1.096 24 F CA 1.320 59.358 58.000 0.063 0.000 1.255 24 F CB -0.410 38.623 39.000 0.056 0.000 0.997 24 F HN 0.074 nan 8.300 nan 0.000 0.479 25 D N -0.096 120.447 120.400 0.238 0.000 2.117 25 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 25 D C 2.345 178.708 176.300 0.104 0.000 0.987 25 D CA 1.440 55.525 54.000 0.142 0.000 0.829 25 D CB -0.640 40.220 40.800 0.099 0.000 0.961 25 D HN 0.240 nan 8.370 nan 0.000 0.460 26 A N 0.525 123.393 122.820 0.081 0.000 1.902 26 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 26 A C 2.384 179.996 177.584 0.045 0.000 1.181 26 A CA 0.850 52.912 52.037 0.042 0.000 0.623 26 A CB -0.707 18.299 19.000 0.010 0.000 0.818 26 A HN 0.207 nan 8.150 nan 0.000 0.443 27 L N -0.630 120.648 121.223 0.092 0.000 2.093 27 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 27 L C 2.841 179.848 176.870 0.227 0.000 1.085 27 L CA 1.302 56.234 54.840 0.152 0.000 0.755 27 L CB -0.464 41.768 42.059 0.287 0.000 0.904 27 L HN 0.320 nan 8.230 nan 0.000 0.435 28 S N 0.095 115.912 115.700 0.194 0.000 2.370 28 S HA -0.173 4.296 4.470 -0.001 0.000 0.226 28 S C 1.735 176.405 174.600 0.117 0.000 1.033 28 S CA 1.405 59.698 58.200 0.154 0.000 1.011 28 S CB -0.332 62.938 63.200 0.116 0.000 0.852 28 S HN 0.452 nan 8.310 nan 0.000 0.457 29 N N 1.397 120.151 118.700 0.089 0.000 2.120 29 N HA -0.059 4.680 4.740 -0.001 0.000 0.188 29 N C 1.651 177.197 175.510 0.059 0.000 1.024 29 N CA 0.726 53.813 53.050 0.061 0.000 0.852 29 N CB -0.717 37.795 38.487 0.041 0.000 1.003 29 N HN 0.258 nan 8.380 nan 0.000 0.424 30 L N 1.064 122.318 121.223 0.052 0.000 2.012 30 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 30 L C 2.031 178.974 176.870 0.121 0.000 1.073 30 L CA 1.325 56.190 54.840 0.042 0.000 0.748 30 L CB -0.621 41.393 42.059 -0.075 0.000 0.891 30 L HN -0.084 nan 8.230 nan 0.000 0.431 31 V N -0.302 119.731 119.914 0.198 0.000 2.332 31 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 31 V C 2.569 178.728 176.094 0.108 0.000 1.055 31 V CA 2.170 64.584 62.300 0.189 0.000 1.038 31 V CB -0.725 31.205 31.823 0.178 0.000 0.651 31 V HN 0.475 nan 8.190 nan 0.000 0.450 32 K N -0.294 120.158 120.400 0.086 0.000 2.211 32 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 32 K C 1.654 178.286 176.600 0.052 0.000 1.050 32 K CA 0.913 57.235 56.287 0.060 0.000 0.945 32 K CB -0.050 32.480 32.500 0.050 0.000 0.732 32 K HN 0.412 nan 8.250 nan 0.000 0.451 33 E N -0.196 120.037 120.200 0.055 0.000 2.444 33 E HA 0.030 4.380 4.350 -0.001 0.000 0.191 33 E C 1.557 178.189 176.600 0.054 0.000 1.041 33 E CA 0.059 56.487 56.400 0.046 0.000 0.883 33 E CB 0.693 30.416 29.700 0.038 0.000 1.024 33 E HN 0.376 nan 8.360 nan 0.000 0.470 34 G N 1.441 110.281 108.800 0.067 0.000 2.443 34 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 34 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 34 G C 1.436 176.371 174.900 0.058 0.000 1.131 34 G CA 0.382 45.526 45.100 0.074 0.000 0.775 34 G HN 0.302 nan 8.290 nan 0.000 0.547 35 N N 0.326 119.054 118.700 0.047 0.000 2.166 35 N HA -0.087 4.653 4.740 -0.001 0.000 0.186 35 N C 2.118 177.652 175.510 0.039 0.000 1.019 35 N CA 1.020 54.093 53.050 0.039 0.000 0.856 35 N CB -0.104 38.402 38.487 0.031 0.000 0.993 35 N HN 0.283 nan 8.380 nan 0.000 0.426 36 K N 0.858 121.282 120.400 0.040 0.000 2.063 36 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 36 K C 2.122 178.750 176.600 0.046 0.000 1.048 36 K CA 0.959 57.270 56.287 0.039 0.000 0.928 36 K CB -0.120 32.401 32.500 0.035 0.000 0.713 36 K HN 0.156 nan 8.250 nan 0.000 0.442 37 R N 1.228 121.760 120.500 0.054 0.000 2.096 37 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 37 R C 2.188 178.525 176.300 0.061 0.000 1.127 37 R CA 1.060 57.198 56.100 0.063 0.000 0.968 37 R CB -0.164 30.178 30.300 0.071 0.000 0.861 37 R HN 0.137 nan 8.270 nan 0.000 0.440 38 L N 0.477 121.733 121.223 0.055 0.000 2.093 38 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 38 L C 2.000 178.896 176.870 0.043 0.000 1.085 38 L CA 1.122 55.991 54.840 0.048 0.000 0.755 38 L CB -0.489 41.595 42.059 0.042 0.000 0.904 38 L HN 0.215 nan 8.230 nan 0.000 0.435 39 D N 0.361 120.785 120.400 0.041 0.000 2.117 39 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 39 D C 2.233 178.558 176.300 0.043 0.000 0.987 39 D CA 1.597 55.620 54.000 0.037 0.000 0.829 39 D CB 0.067 40.886 40.800 0.032 0.000 0.961 39 D HN 0.315 nan 8.370 nan 0.000 0.460 40 A N 0.741 123.591 122.820 0.051 0.000 1.877 40 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 40 A C 2.586 180.209 177.584 0.065 0.000 1.186 40 A CA 1.357 53.431 52.037 0.061 0.000 0.620 40 A CB -0.774 18.270 19.000 0.074 0.000 0.822 40 A HN 0.146 nan 8.150 nan 0.000 0.443 41 V N 0.916 120.867 119.914 0.062 0.000 2.295 41 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 41 V C 2.472 178.595 176.094 0.048 0.000 1.049 41 V CA 2.308 64.643 62.300 0.058 0.000 1.024 41 V CB -1.149 30.709 31.823 0.059 0.000 0.648 41 V HN 0.758 nan 8.190 nan 0.000 0.447 42 N N 0.448 119.174 118.700 0.042 0.000 2.104 42 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 42 N C 1.962 177.492 175.510 0.033 0.000 1.024 42 N CA 1.744 54.814 53.050 0.034 0.000 0.853 42 N CB -0.201 38.303 38.487 0.030 0.000 1.008 42 N HN 0.400 nan 8.380 nan 0.000 0.424 43 R N -0.290 120.231 120.500 0.036 0.000 2.075 43 R HA 0.062 4.401 4.340 -0.001 0.000 0.232 43 R C 2.283 178.606 176.300 0.037 0.000 1.126 43 R CA 1.357 57.477 56.100 0.033 0.000 0.963 43 R CB -0.297 30.023 30.300 0.034 0.000 0.858 43 R HN 0.321 nan 8.270 nan 0.000 0.435 44 I N 0.056 120.657 120.570 0.051 0.000 2.142 44 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 44 I C 2.111 178.255 176.117 0.044 0.000 1.078 44 I CA 1.456 62.793 61.300 0.061 0.000 1.343 44 I CB -0.525 37.535 38.000 0.100 0.000 1.046 44 I HN 0.172 nan 8.210 nan 0.000 0.405 45 T N 0.168 114.743 114.554 0.035 0.000 2.720 45 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 45 T C 2.034 176.745 174.700 0.019 0.000 1.037 45 T CA 1.858 63.971 62.100 0.021 0.000 1.144 45 T CB -0.261 68.620 68.868 0.022 0.000 0.864 45 T HN 0.275 nan 8.240 nan 0.000 0.444 46 S N 1.584 117.297 115.700 0.021 0.000 2.442 46 S HA -0.046 4.423 4.470 -0.001 0.000 0.236 46 S C 1.386 175.996 174.600 0.016 0.000 1.007 46 S CA 0.864 59.075 58.200 0.018 0.000 0.965 46 S CB -0.262 62.949 63.200 0.018 0.000 0.773 46 S HN 0.554 nan 8.310 nan 0.000 0.504 47 N N 0.248 118.959 118.700 0.019 0.000 2.234 47 N HA 0.411 5.151 4.740 -0.001 0.000 0.227 47 N C 1.142 176.662 175.510 0.017 0.000 1.151 47 N CA 0.331 53.390 53.050 0.016 0.000 0.865 47 N CB 0.330 38.827 38.487 0.016 0.000 1.066 47 N HN 0.266 nan 8.380 nan 0.000 0.515 48 A N 0.050 122.880 122.820 0.017 0.000 1.908 48 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 48 A C 2.195 179.788 177.584 0.015 0.000 1.181 48 A CA 1.663 53.711 52.037 0.018 0.000 0.627 48 A CB -0.526 18.478 19.000 0.007 0.000 0.818 48 A HN 0.253 nan 8.150 nan 0.000 0.445 49 S N -0.312 115.395 115.700 0.012 0.000 2.356 49 S HA -0.162 4.307 4.470 -0.001 0.000 0.223 49 S C 2.267 176.874 174.600 0.012 0.000 1.032 49 S CA 2.036 60.244 58.200 0.012 0.000 1.005 49 S CB -0.714 62.493 63.200 0.012 0.000 0.867 49 S HN 0.908 nan 8.310 nan 0.000 0.449 50 T N 0.969 115.528 114.554 0.009 0.000 2.821 50 T HA 0.082 4.431 4.350 -0.001 0.000 0.267 50 T C 1.758 176.458 174.700 0.000 0.000 1.046 50 T CA 0.808 62.911 62.100 0.005 0.000 1.139 50 T CB -0.682 68.187 68.868 0.003 0.000 0.871 50 T HN 0.310 nan 8.240 nan 0.000 0.454 51 I N 1.054 121.626 120.570 0.004 0.000 2.163 51 I HA -0.166 4.004 4.170 -0.001 0.000 0.243 51 I C 2.713 178.827 176.117 -0.004 0.000 1.085 51 I CA 1.069 62.368 61.300 -0.001 0.000 1.347 51 I CB -0.460 37.550 38.000 0.017 0.000 1.044 51 I HN 0.145 nan 8.210 nan 0.000 0.408 52 V N 0.848 120.767 119.914 0.008 0.000 2.270 52 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 52 V C 2.694 178.784 176.094 -0.006 0.000 1.043 52 V CA 2.044 64.348 62.300 0.007 0.000 1.014 52 V CB -1.014 30.821 31.823 0.020 0.000 0.645 52 V HN 0.497 nan 8.190 nan 0.000 0.447 53 A N 0.399 123.221 122.820 0.005 0.000 1.902 53 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 53 A C 2.054 179.633 177.584 -0.009 0.000 1.181 53 A CA 2.125 54.168 52.037 0.010 0.000 0.623 53 A CB -0.705 18.307 19.000 0.021 0.000 0.818 53 A HN 0.596 nan 8.150 nan 0.000 0.443 54 N N 0.387 119.077 118.700 -0.017 0.000 2.142 54 N HA -0.078 4.662 4.740 -0.001 0.000 0.186 54 N C 1.858 177.331 175.510 -0.061 0.000 1.023 54 N CA 1.583 54.615 53.050 -0.030 0.000 0.852 54 N CB -0.586 37.885 38.487 -0.027 0.000 0.998 54 N HN 0.474 nan 8.380 nan 0.000 0.424 55 A N 0.916 123.692 122.820 -0.073 0.000 1.898 55 A HA 0.112 4.431 4.320 -0.001 0.000 0.216 55 A C 2.361 179.828 177.584 -0.195 0.000 1.181 55 A CA 1.695 53.665 52.037 -0.111 0.000 0.620 55 A CB -0.797 18.149 19.000 -0.089 0.000 0.819 55 A HN 0.292 nan 8.150 nan 0.000 0.442 56 A N 0.059 122.752 122.820 -0.211 0.000 1.865 56 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 56 A C 2.252 179.538 177.584 -0.496 0.000 1.191 56 A CA 1.707 53.492 52.037 -0.420 0.000 0.623 56 A CB -0.542 18.371 19.000 -0.146 0.000 0.826 56 A HN 0.540 nan 8.150 nan 0.000 0.444 57 R N -0.716 119.701 120.500 -0.138 0.000 2.091 57 R HA -0.121 4.218 4.340 -0.001 0.000 0.238 57 R C 2.496 178.760 176.300 -0.060 0.000 1.136 57 R CA 1.271 57.366 56.100 -0.009 0.000 0.959 57 R CB -0.472 29.845 30.300 0.029 0.000 0.856 57 R HN 0.546 nan 8.270 nan 0.000 0.437 58 A N 1.270 124.023 122.820 -0.111 0.000 1.873 58 A HA -0.160 4.160 4.320 -0.001 0.000 0.215 58 A C 2.086 179.593 177.584 -0.128 0.000 1.186 58 A CA 1.031 53.013 52.037 -0.092 0.000 0.616 58 A CB -0.589 18.361 19.000 -0.082 0.000 0.823 58 A HN 0.248 nan 8.150 nan 0.000 0.442 59 L N -0.905 120.165 121.223 -0.256 0.000 1.997 59 L HA -0.209 4.131 4.340 -0.001 0.000 0.216 59 L C 2.175 178.945 176.870 -0.166 0.000 1.074 59 L CA 2.373 57.038 54.840 -0.291 0.000 0.763 59 L CB -0.885 40.885 42.059 -0.482 0.000 0.890 59 L HN 0.364 nan 8.230 nan 0.000 0.434 60 F N -0.137 119.812 119.950 -0.001 0.000 2.293 60 F HA 0.024 4.550 4.527 -0.002 0.000 0.300 60 F C 2.507 178.308 175.800 0.002 0.000 1.086 60 F CA 0.713 58.714 58.000 0.002 0.000 1.375 60 F CB -1.697 37.307 39.000 0.007 0.000 1.045 60 F HN 0.210 nan 8.300 nan 0.000 0.516 61 A N 0.132 123.032 122.820 0.133 0.000 1.902 61 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 61 A C 2.144 179.758 177.584 0.049 0.000 1.181 61 A CA 1.795 53.877 52.037 0.075 0.000 0.623 61 A CB -0.694 18.331 19.000 0.043 0.000 0.818 61 A HN 0.428 nan 8.150 nan 0.000 0.443 62 E N -0.631 119.585 120.200 0.028 0.000 2.158 62 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 62 E C 0.402 177.020 176.600 0.030 0.000 0.982 62 E CA 0.638 57.047 56.400 0.015 0.000 0.823 62 E CB 0.061 29.756 29.700 -0.008 0.000 0.766 62 E HN 0.663 nan 8.360 nan 0.000 0.468 63 Q N 0.610 120.445 119.800 0.057 0.000 2.851 63 Q HA 0.132 4.471 4.340 -0.001 0.000 0.331 63 Q C -2.086 173.980 176.000 0.109 0.000 0.979 63 Q CA -1.383 54.463 55.803 0.072 0.000 0.955 63 Q CB 1.183 29.961 28.738 0.067 0.000 1.298 63 Q HN 0.120 nan 8.270 nan 0.000 0.432 64 P HA -0.250 nan 4.420 nan 0.000 0.222 64 P C 1.268 178.592 177.300 0.040 0.000 1.147 64 P CA 1.202 64.342 63.100 0.067 0.000 0.790 64 P CB 0.284 32.008 31.700 0.040 0.000 0.780 65 Q N 0.439 120.260 119.800 0.034 0.000 2.234 65 Q HA -0.132 4.208 4.340 -0.001 0.000 0.206 65 Q C 2.125 178.137 176.000 0.020 0.000 0.980 65 Q CA 1.268 57.080 55.803 0.015 0.000 0.869 65 Q CB -1.496 27.250 28.738 0.012 0.000 0.912 65 Q HN 0.317 nan 8.270 nan 0.000 0.436 66 L N 0.863 122.120 121.223 0.057 0.000 2.191 66 L HA -0.076 4.263 4.340 -0.001 0.000 0.212 66 L C 2.413 179.276 176.870 -0.013 0.000 1.103 66 L CA 1.182 56.058 54.840 0.060 0.000 0.769 66 L CB -0.464 41.700 42.059 0.176 0.000 0.908 66 L HN 0.295 nan 8.230 nan 0.000 0.438 67 I N -3.010 117.532 120.570 -0.046 0.000 4.057 67 I HA 0.082 4.251 4.170 -0.001 0.000 0.334 67 I C 1.123 177.247 176.117 0.012 0.000 1.308 67 I CA -0.427 60.823 61.300 -0.083 0.000 1.125 67 I CB -0.278 37.591 38.000 -0.218 0.000 1.034 67 I HN 0.172 nan 8.210 nan 0.000 0.401 68 Q N 2.883 122.664 119.800 -0.032 0.000 2.421 68 Q HA 0.325 4.664 4.340 -0.001 0.000 0.255 68 Q C -2.351 173.479 176.000 -0.283 0.000 1.013 68 Q CA -1.712 54.028 55.803 -0.105 0.000 0.895 68 Q CB -0.601 28.083 28.738 -0.089 0.000 1.271 68 Q HN 0.056 nan 8.270 nan 0.000 0.460 69 P HA -0.029 nan 4.420 nan 0.000 0.261 69 P C 0.410 177.377 177.300 -0.555 0.000 1.183 69 P CA 1.737 64.101 63.100 -1.226 0.000 0.761 69 P CB 0.354 31.576 31.700 -0.796 0.000 0.785 70 G N 2.031 110.576 108.800 -0.425 0.000 2.213 70 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.236 70 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.236 70 G C 0.664 175.548 174.900 -0.027 0.000 0.991 70 G CA -0.178 44.851 45.100 -0.118 0.000 0.629 70 G HN 0.865 nan 8.290 nan 0.000 0.517 76 Y N 2.509 122.740 120.300 -0.114 0.000 2.304 76 Y HA 0.462 5.011 4.550 -0.002 0.000 0.327 76 Y C 0.787 176.646 175.900 -0.069 0.000 1.209 76 Y CA 1.309 59.349 58.100 -0.100 0.000 1.299 76 Y CB 0.686 39.102 38.460 -0.074 0.000 1.249 76 Y HN 1.396 nan 8.280 nan 0.000 0.519 77 T N 1.206 115.162 114.554 -0.996 0.000 0.541 77 T HA -0.203 4.146 4.350 -0.001 0.000 0.774 77 T C 0.039 174.552 174.700 -0.312 0.000 0.992 77 T CA 0.391 62.112 62.100 -0.631 0.000 4.077 77 T CB -1.372 67.262 68.868 -0.390 0.000 2.303 77 T HN 0.958 nan 8.240 nan 0.000 0.398 78 N N 0.666 119.229 118.700 -0.228 0.000 2.381 78 N HA -0.060 4.679 4.740 -0.001 0.000 0.182 78 N C 2.150 177.605 175.510 -0.092 0.000 1.025 78 N CA 0.928 53.897 53.050 -0.135 0.000 0.888 78 N CB -0.113 38.315 38.487 -0.099 0.000 0.965 78 N HN 0.600 nan 8.380 nan 0.000 0.438 79 R N 1.403 121.849 120.500 -0.091 0.000 2.066 79 R HA 0.016 4.355 4.340 -0.001 0.000 0.232 79 R C 2.003 178.281 176.300 -0.037 0.000 1.131 79 R CA 1.106 57.176 56.100 -0.050 0.000 0.955 79 R CB 0.103 30.378 30.300 -0.041 0.000 0.851 79 R HN 0.181 nan 8.270 nan 0.000 0.432 80 R N -0.103 120.365 120.500 -0.054 0.000 2.073 80 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 80 R C 2.311 178.597 176.300 -0.023 0.000 1.134 80 R CA 1.688 57.771 56.100 -0.028 0.000 0.952 80 R CB -0.401 29.883 30.300 -0.026 0.000 0.850 80 R HN 0.218 nan 8.270 nan 0.000 0.433 81 M N 1.005 120.566 119.600 -0.064 0.000 2.080 81 M HA -0.117 4.362 4.480 -0.001 0.000 0.260 81 M C 2.148 178.457 176.300 0.014 0.000 1.068 81 M CA 1.910 57.181 55.300 -0.048 0.000 1.109 81 M CB -0.468 32.067 32.600 -0.108 0.000 1.342 81 M HN 0.132 nan 8.290 nan 0.000 0.405 82 A N -0.272 122.547 122.820 -0.001 0.000 1.908 82 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 82 A C 2.398 180.005 177.584 0.039 0.000 1.181 82 A CA 2.232 54.280 52.037 0.019 0.000 0.627 82 A CB -1.502 17.501 19.000 0.004 0.000 0.818 82 A HN 0.685 nan 8.150 nan 0.000 0.445 83 A N -1.068 121.775 122.820 0.037 0.000 1.902 83 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 83 A C 2.432 180.065 177.584 0.082 0.000 1.181 83 A CA 1.783 53.855 52.037 0.057 0.000 0.623 83 A CB -1.425 17.610 19.000 0.057 0.000 0.818 83 A HN 0.879 nan 8.150 nan 0.000 0.443 84 C N -0.484 118.869 119.300 0.087 0.000 2.453 84 C HA -0.007 4.452 4.460 -0.001 0.000 0.277 84 C C 2.622 177.683 174.990 0.118 0.000 1.262 84 C CA 1.139 60.226 59.018 0.115 0.000 1.718 84 C CB -1.607 26.229 27.740 0.159 0.000 2.031 84 C HN 0.573 nan 8.230 nan 0.000 0.480 85 L N 0.823 122.116 121.223 0.116 0.000 2.046 85 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 85 L C 3.028 179.941 176.870 0.072 0.000 1.077 85 L CA 1.982 56.880 54.840 0.096 0.000 0.747 85 L CB -0.893 41.218 42.059 0.087 0.000 0.896 85 L HN 0.412 nan 8.230 nan 0.000 0.432 86 R N 0.447 120.988 120.500 0.068 0.000 2.083 86 R HA -0.211 4.129 4.340 -0.001 0.000 0.237 86 R C 1.801 178.145 176.300 0.074 0.000 1.137 86 R CA 2.271 58.408 56.100 0.061 0.000 0.951 86 R CB -0.294 30.041 30.300 0.057 0.000 0.851 86 R HN 0.305 nan 8.270 nan 0.000 0.434 87 D N 0.291 120.749 120.400 0.097 0.000 2.144 87 D HA -0.158 4.481 4.640 -0.001 0.000 0.199 87 D C 2.013 178.376 176.300 0.105 0.000 0.984 87 D CA 1.459 55.532 54.000 0.121 0.000 0.834 87 D CB -0.158 40.752 40.800 0.184 0.000 0.955 87 D HN 0.324 nan 8.370 nan 0.000 0.465 88 M N 0.103 119.755 119.600 0.086 0.000 2.086 88 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 88 M C 2.219 178.554 176.300 0.058 0.000 1.067 88 M CA 1.331 56.672 55.300 0.069 0.000 1.116 88 M CB -0.235 32.393 32.600 0.047 0.000 1.348 88 M HN -0.002 nan 8.290 nan 0.000 0.407 89 E N 0.924 121.151 120.200 0.045 0.000 2.106 89 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 89 E C 1.886 178.485 176.600 -0.002 0.000 0.984 89 E CA 1.003 57.414 56.400 0.018 0.000 0.806 89 E CB -0.020 29.689 29.700 0.015 0.000 0.750 89 E HN 0.484 nan 8.360 nan 0.000 0.458 90 I N 0.815 121.407 120.570 0.036 0.000 2.127 90 I HA -0.317 3.852 4.170 -0.001 0.000 0.241 90 I C 2.372 178.545 176.117 0.094 0.000 1.075 90 I CA 1.140 62.482 61.300 0.071 0.000 1.334 90 I CB -0.212 37.865 38.000 0.130 0.000 1.040 90 I HN 0.188 nan 8.210 nan 0.000 0.405 91 I N 0.005 120.626 120.570 0.085 0.000 2.226 91 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 91 I C 2.474 178.585 176.117 -0.009 0.000 1.100 91 I CA 1.137 62.477 61.300 0.067 0.000 1.374 91 I CB -0.289 37.758 38.000 0.078 0.000 1.057 91 I HN 0.253 nan 8.210 nan 0.000 0.413 92 L N 1.066 122.286 121.223 -0.005 0.000 2.093 92 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 92 L C 2.622 179.383 176.870 -0.182 0.000 1.085 92 L CA 1.687 56.505 54.840 -0.037 0.000 0.755 92 L CB -0.658 41.427 42.059 0.045 0.000 0.904 92 L HN 0.096 nan 8.230 nan 0.000 0.435 93 R N -1.765 118.581 120.500 -0.257 0.000 2.080 93 R HA -0.248 4.091 4.340 -0.001 0.000 0.236 93 R C 2.269 178.014 176.300 -0.925 0.000 1.137 93 R CA 2.308 58.074 56.100 -0.558 0.000 0.943 93 R CB -0.614 29.345 30.300 -0.567 0.000 0.846 93 R HN 0.416 nan 8.270 nan 0.000 0.431 94 Y N -0.181 119.782 120.300 -0.562 0.000 2.314 94 Y HA -0.114 4.437 4.550 0.001 0.000 0.293 94 Y C 2.264 177.962 175.900 -0.336 0.000 1.129 94 Y CA 1.050 58.880 58.100 -0.450 0.000 1.201 94 Y CB -0.070 38.274 38.460 -0.194 0.000 0.999 94 Y HN -0.094 nan 8.280 nan 0.000 0.541 95 V N -0.176 119.597 119.914 -0.234 0.000 2.332 95 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 95 V C 2.439 178.355 176.094 -0.296 0.000 1.055 95 V CA 2.480 64.563 62.300 -0.361 0.000 1.038 95 V CB -1.323 30.090 31.823 -0.684 0.000 0.651 95 V HN 0.627 nan 8.190 nan 0.000 0.450 96 T N -2.714 111.688 114.554 -0.253 0.000 2.867 96 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 96 T C 1.861 176.551 174.700 -0.018 0.000 1.057 96 T CA 1.320 63.345 62.100 -0.125 0.000 1.136 96 T CB -0.484 68.327 68.868 -0.095 0.000 0.874 96 T HN 0.381 nan 8.240 nan 0.000 0.466 97 Y N 2.306 122.524 120.300 -0.136 0.000 2.181 97 Y HA 0.237 4.786 4.550 -0.002 0.000 0.288 97 Y C 3.125 178.935 175.900 -0.149 0.000 1.146 97 Y CA -0.062 57.968 58.100 -0.118 0.000 1.164 97 Y CB -1.493 36.903 38.460 -0.107 0.000 0.982 97 Y HN 0.354 nan 8.280 nan 0.000 0.515 98 A N 0.295 123.056 122.820 -0.099 0.000 1.940 98 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 98 A C 2.352 179.718 177.584 -0.363 0.000 1.176 98 A CA 1.800 53.601 52.037 -0.393 0.000 0.631 98 A CB -1.140 17.343 19.000 -0.862 0.000 0.814 98 A HN 0.449 nan 8.150 nan 0.000 0.446 99 I N -0.995 119.472 120.570 -0.172 0.000 2.179 99 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 99 I C 2.443 178.604 176.117 0.073 0.000 1.088 99 I CA 1.366 62.717 61.300 0.083 0.000 1.357 99 I CB -0.355 37.715 38.000 0.117 0.000 1.051 99 I HN 0.390 nan 8.210 nan 0.000 0.409 100 L N 1.177 122.430 121.223 0.050 0.000 2.046 100 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 100 L C 2.454 179.360 176.870 0.059 0.000 1.077 100 L CA 2.103 56.980 54.840 0.062 0.000 0.747 100 L CB -0.595 41.500 42.059 0.060 0.000 0.896 100 L HN 0.180 nan 8.230 nan 0.000 0.432 101 A N -0.996 121.843 122.820 0.032 0.000 2.067 101 A HA 0.259 4.578 4.320 -0.001 0.000 0.217 101 A C 1.797 179.399 177.584 0.031 0.000 1.156 101 A CA 0.765 52.822 52.037 0.033 0.000 0.683 101 A CB -0.985 18.015 19.000 0.001 0.000 0.808 101 A HN 0.843 nan 8.150 nan 0.000 0.455 102 G N -0.821 108.007 108.800 0.046 0.000 2.198 102 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 102 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 102 G C -0.189 174.768 174.900 0.096 0.000 1.025 102 G CA 0.808 45.959 45.100 0.086 0.000 0.769 102 G HN 0.856 nan 8.290 nan 0.000 0.507 103 D N -2.061 118.369 120.400 0.050 0.000 2.837 103 D HA 0.540 5.179 4.640 -0.001 0.000 0.220 103 D C 1.185 177.443 176.300 -0.070 0.000 1.236 103 D CA 0.242 54.267 54.000 0.042 0.000 0.838 103 D CB 0.682 41.488 40.800 0.009 0.000 1.647 103 D HN 0.267 nan 8.370 nan 0.000 0.486 104 S N 1.163 116.868 115.700 0.009 0.000 2.561 104 S HA -0.087 4.382 4.470 -0.001 0.000 0.225 104 S C 1.882 176.452 174.600 -0.050 0.000 0.977 104 S CA 0.896 59.052 58.200 -0.073 0.000 0.926 104 S CB -0.336 62.916 63.200 0.087 0.000 0.769 104 S HN 0.471 nan 8.310 nan 0.000 0.533 105 S N 1.657 117.343 115.700 -0.023 0.000 2.374 105 S HA -0.144 4.325 4.470 -0.001 0.000 0.227 105 S C 1.779 176.370 174.600 -0.015 0.000 1.037 105 S CA 1.193 59.384 58.200 -0.016 0.000 1.024 105 S CB -1.218 61.977 63.200 -0.007 0.000 0.861 105 S HN 0.440 nan 8.310 nan 0.000 0.456 106 V N 1.320 121.234 119.914 0.001 0.000 2.407 106 V HA -0.074 4.046 4.120 -0.001 0.000 0.248 106 V C 2.381 178.507 176.094 0.053 0.000 1.055 106 V CA 1.967 64.302 62.300 0.059 0.000 1.049 106 V CB -0.547 31.353 31.823 0.127 0.000 0.662 106 V HN 0.591 nan 8.190 nan 0.000 0.455 107 L N 0.468 121.699 121.223 0.013 0.000 2.056 107 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 107 L C 2.137 178.939 176.870 -0.113 0.000 1.078 107 L CA 2.462 57.273 54.840 -0.048 0.000 0.749 107 L CB -1.084 40.925 42.059 -0.083 0.000 0.901 107 L HN 0.348 nan 8.230 nan 0.000 0.433 108 D N -0.246 120.111 120.400 -0.072 0.000 2.097 108 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 108 D C 1.714 177.960 176.300 -0.089 0.000 0.984 108 D CA 1.515 55.476 54.000 -0.066 0.000 0.826 108 D CB -0.161 40.619 40.800 -0.033 0.000 0.973 108 D HN 0.434 nan 8.370 nan 0.000 0.460 109 D N 0.045 120.396 120.400 -0.082 0.000 2.183 109 D HA 0.021 4.660 4.640 -0.001 0.000 0.205 109 D C 1.966 178.194 176.300 -0.120 0.000 0.962 109 D CA 0.555 54.509 54.000 -0.077 0.000 0.849 109 D CB 0.057 40.829 40.800 -0.046 0.000 0.978 109 D HN 0.148 nan 8.370 nan 0.000 0.488 110 R N -0.905 119.483 120.500 -0.186 0.000 2.265 110 R HA 0.196 4.535 4.340 -0.001 0.000 0.194 110 R C 1.647 177.635 176.300 -0.520 0.000 0.931 110 R CA 0.086 56.018 56.100 -0.281 0.000 1.032 110 R CB 0.449 30.637 30.300 -0.187 0.000 0.980 110 R HN 0.163 nan 8.270 nan 0.000 0.497 111 C N -0.773 118.201 119.300 -0.542 0.000 2.508 111 C HA 0.283 4.742 4.460 -0.001 0.000 0.407 111 C C 1.975 176.810 174.990 -0.257 0.000 1.494 111 C CA -0.199 58.513 59.018 -0.509 0.000 2.531 111 C CB -0.387 26.971 27.740 -0.637 0.000 2.480 111 C HN 0.323 nan 8.230 nan 0.000 0.614 112 L N 1.459 122.570 121.223 -0.187 0.000 2.179 112 L HA 0.086 4.425 4.340 -0.001 0.000 0.208 112 L C 1.093 177.902 176.870 -0.103 0.000 1.096 112 L CA 0.617 55.386 54.840 -0.117 0.000 0.779 112 L CB -0.821 41.195 42.059 -0.072 0.000 0.922 112 L HN 0.490 nan 8.230 nan 0.000 0.443 113 N N 1.147 119.785 118.700 -0.104 0.000 2.434 113 N HA -0.030 4.709 4.740 -0.001 0.000 0.268 113 N C 1.008 176.463 175.510 -0.093 0.000 1.256 113 N CA 1.113 54.113 53.050 -0.083 0.000 0.914 113 N CB 0.746 39.188 38.487 -0.075 0.000 1.088 113 N HN 0.371 nan 8.380 nan 0.000 0.478 114 G N 3.025 111.778 108.800 -0.078 0.000 2.179 114 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 114 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 114 G C 0.763 175.589 174.900 -0.124 0.000 0.977 114 G CA 0.335 45.385 45.100 -0.083 0.000 0.641 114 G HN 0.559 nan 8.290 nan 0.000 0.533 115 L N 0.993 122.125 121.223 -0.153 0.000 2.072 115 L HA 0.280 4.619 4.340 -0.001 0.000 0.205 115 L C 2.715 179.430 176.870 -0.258 0.000 1.079 115 L CA 2.754 57.431 54.840 -0.271 0.000 0.752 115 L CB -0.715 41.184 42.059 -0.266 0.000 0.906 115 L HN 0.424 nan 8.230 nan 0.000 0.436 116 R N -0.195 120.250 120.500 -0.092 0.000 2.096 116 R HA -0.275 4.064 4.340 -0.001 0.000 0.240 116 R C 2.291 178.599 176.300 0.013 0.000 1.139 116 R CA 2.236 58.343 56.100 0.011 0.000 0.952 116 R CB -0.452 29.863 30.300 0.025 0.000 0.854 116 R HN 0.627 nan 8.270 nan 0.000 0.436 117 E N -0.776 119.410 120.200 -0.023 0.000 2.150 117 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 117 E C 1.473 178.064 176.600 -0.015 0.000 0.985 117 E CA 1.637 58.030 56.400 -0.011 0.000 0.814 117 E CB 0.039 29.728 29.700 -0.020 0.000 0.752 117 E HN 0.363 nan 8.360 nan 0.000 0.466 118 T N 0.040 114.549 114.554 -0.076 0.000 2.708 118 T HA -0.156 4.194 4.350 -0.001 0.000 0.266 118 T C 1.251 175.967 174.700 0.027 0.000 1.037 118 T CA 1.329 63.379 62.100 -0.083 0.000 1.146 118 T CB -0.334 68.401 68.868 -0.221 0.000 0.865 118 T HN 0.277 nan 8.240 nan 0.000 0.435 119 Y N 1.763 122.068 120.300 0.008 0.000 2.263 119 Y HA 0.012 4.561 4.550 -0.001 0.000 0.292 119 Y C 2.633 178.541 175.900 0.013 0.000 1.130 119 Y CA 0.126 58.234 58.100 0.013 0.000 1.179 119 Y CB -0.790 37.679 38.460 0.015 0.000 0.998 119 Y HN 0.331 nan 8.280 nan 0.000 0.532 120 Q N -0.571 119.324 119.800 0.159 0.000 2.050 120 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 120 Q C 2.550 178.592 176.000 0.070 0.000 0.980 120 Q CA 1.492 57.349 55.803 0.091 0.000 0.840 120 Q CB -0.337 28.438 28.738 0.061 0.000 0.898 120 Q HN 0.457 nan 8.270 nan 0.000 0.424 121 A N 0.685 123.542 122.820 0.060 0.000 1.930 121 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 121 A C 2.020 179.636 177.584 0.053 0.000 1.175 121 A CA 1.006 53.069 52.037 0.044 0.000 0.627 121 A CB -0.530 18.488 19.000 0.030 0.000 0.815 121 A HN 0.278 nan 8.150 nan 0.000 0.443 122 L N -1.530 119.740 121.223 0.079 0.000 2.156 122 L HA 0.071 4.410 4.340 -0.001 0.000 0.208 122 L C 1.845 178.754 176.870 0.065 0.000 1.095 122 L CA 0.814 55.703 54.840 0.081 0.000 0.770 122 L CB -0.377 41.761 42.059 0.130 0.000 0.914 122 L HN 0.605 nan 8.230 nan 0.000 0.439 123 G N -0.056 108.783 108.800 0.065 0.000 2.137 123 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.237 123 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.237 123 G C 0.246 175.163 174.900 0.028 0.000 1.002 123 G CA 0.201 45.327 45.100 0.043 0.000 0.702 123 G HN 0.252 nan 8.290 nan 0.000 0.515 124 T N 3.078 117.652 114.554 0.032 0.000 2.851 124 T HA 0.480 4.829 4.350 -0.001 0.000 0.298 124 T C -1.692 172.947 174.700 -0.103 0.000 0.977 124 T CA -0.336 61.724 62.100 -0.066 0.000 1.126 124 T CB 1.708 70.475 68.868 -0.168 0.000 0.916 124 T HN 0.229 nan 8.240 nan 0.000 0.529 125 P HA 0.169 nan 4.420 nan 0.000 0.273 125 P C 1.080 178.303 177.300 -0.127 0.000 1.319 125 P CA -0.195 62.858 63.100 -0.078 0.000 0.885 125 P CB 0.482 32.157 31.700 -0.041 0.000 1.015 126 G N 3.761 112.515 108.800 -0.077 0.000 2.450 126 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 126 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 126 G C 1.583 176.473 174.900 -0.018 0.000 1.130 126 G CA 0.933 46.009 45.100 -0.040 0.000 0.760 126 G HN 0.534 nan 8.290 nan 0.000 0.557 127 S N 0.766 116.460 115.700 -0.010 0.000 2.383 127 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 127 S C 2.392 176.982 174.600 -0.017 0.000 1.030 127 S CA 1.786 59.984 58.200 -0.004 0.000 1.002 127 S CB -0.442 62.758 63.200 -0.000 0.000 0.829 127 S HN 0.248 nan 8.310 nan 0.000 0.467 128 S N 1.402 117.081 115.700 -0.035 0.000 2.406 128 S HA 0.038 4.507 4.470 -0.001 0.000 0.228 128 S C 1.936 176.503 174.600 -0.054 0.000 1.020 128 S CA 0.978 59.155 58.200 -0.039 0.000 0.965 128 S CB -0.519 62.664 63.200 -0.028 0.000 0.798 128 S HN 0.445 nan 8.310 nan 0.000 0.488 129 V N 2.295 122.162 119.914 -0.078 0.000 2.343 129 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 129 V C 2.713 178.807 176.094 0.000 0.000 1.051 129 V CA 1.711 63.977 62.300 -0.057 0.000 1.036 129 V CB -1.315 30.451 31.823 -0.095 0.000 0.654 129 V HN 0.542 nan 8.190 nan 0.000 0.451 130 A N -0.113 122.713 122.820 0.010 0.000 1.908 130 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 130 A C 2.419 180.009 177.584 0.011 0.000 1.181 130 A CA 2.133 54.187 52.037 0.029 0.000 0.627 130 A CB -0.753 18.265 19.000 0.030 0.000 0.818 130 A HN 0.334 nan 8.150 nan 0.000 0.445 131 V N -0.076 119.831 119.914 -0.012 0.000 2.287 131 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 131 V C 3.077 179.144 176.094 -0.045 0.000 1.053 131 V CA 2.067 64.349 62.300 -0.031 0.000 1.027 131 V CB -1.339 30.459 31.823 -0.042 0.000 0.646 131 V HN 0.644 nan 8.190 nan 0.000 0.447 132 A N -0.036 122.752 122.820 -0.053 0.000 1.892 132 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 132 A C 2.176 179.749 177.584 -0.018 0.000 1.188 132 A CA 2.318 54.317 52.037 -0.064 0.000 0.631 132 A CB -0.642 18.316 19.000 -0.070 0.000 0.822 132 A HN 0.518 nan 8.150 nan 0.000 0.447 133 I N -0.485 120.105 120.570 0.032 0.000 2.118 133 I HA -0.333 3.837 4.170 -0.001 0.000 0.241 133 I C 2.783 178.923 176.117 0.039 0.000 1.070 133 I CA 1.564 62.926 61.300 0.104 0.000 1.327 133 I CB -0.422 37.669 38.000 0.152 0.000 1.034 133 I HN 0.365 nan 8.210 nan 0.000 0.405 134 Q N 0.872 120.671 119.800 -0.002 0.000 2.096 134 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 134 Q C 2.195 178.122 176.000 -0.122 0.000 0.982 134 Q CA 1.585 57.353 55.803 -0.058 0.000 0.850 134 Q CB -0.340 28.377 28.738 -0.034 0.000 0.901 134 Q HN 0.563 nan 8.270 nan 0.000 0.422 135 K N 0.043 120.384 120.400 -0.099 0.000 2.097 135 K HA -0.006 4.313 4.320 -0.001 0.000 0.205 135 K C 2.244 178.753 176.600 -0.152 0.000 1.050 135 K CA 0.993 57.210 56.287 -0.116 0.000 0.938 135 K CB -0.100 32.342 32.500 -0.097 0.000 0.718 135 K HN 0.192 nan 8.250 nan 0.000 0.442 136 M N 0.930 120.447 119.600 -0.138 0.000 2.159 136 M HA -0.193 4.287 4.480 -0.001 0.000 0.263 136 M C 2.338 178.334 176.300 -0.506 0.000 1.063 136 M CA 1.515 56.714 55.300 -0.168 0.000 1.110 136 M CB -0.327 32.284 32.600 0.019 0.000 1.374 136 M HN 0.080 nan 8.290 nan 0.000 0.411 137 K N 0.770 120.667 120.400 -0.839 0.000 2.026 137 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 137 K C 1.350 177.572 176.600 -0.630 0.000 1.048 137 K CA 1.910 57.346 56.287 -1.418 0.000 0.929 137 K CB -0.057 31.930 32.500 -0.854 0.000 0.713 137 K HN 0.219 nan 8.250 nan 0.000 0.439 138 D N 0.498 120.687 120.400 -0.352 0.000 2.144 138 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 138 D C 1.821 178.023 176.300 -0.163 0.000 0.984 138 D CA 1.427 55.302 54.000 -0.208 0.000 0.834 138 D CB -0.231 40.487 40.800 -0.137 0.000 0.955 138 D HN 0.411 nan 8.370 nan 0.000 0.465 139 A N 1.124 123.845 122.820 -0.165 0.000 1.898 139 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 139 A C 2.343 179.875 177.584 -0.087 0.000 1.181 139 A CA 2.055 54.030 52.037 -0.105 0.000 0.620 139 A CB -0.699 18.250 19.000 -0.084 0.000 0.819 139 A HN 0.228 nan 8.150 nan 0.000 0.442 140 A N -0.043 122.699 122.820 -0.130 0.000 1.908 140 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 140 A C 2.133 179.711 177.584 -0.009 0.000 1.181 140 A CA 1.635 53.651 52.037 -0.035 0.000 0.627 140 A CB -0.607 18.409 19.000 0.027 0.000 0.818 140 A HN 0.494 nan 8.150 nan 0.000 0.445 141 I N -0.444 120.088 120.570 -0.063 0.000 2.252 141 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 141 I C 2.973 179.080 176.117 -0.017 0.000 1.102 141 I CA 0.877 62.165 61.300 -0.020 0.000 1.385 141 I CB -0.316 37.659 38.000 -0.041 0.000 1.064 141 I HN 0.360 nan 8.210 nan 0.000 0.414 142 A N 1.039 123.837 122.820 -0.038 0.000 1.917 142 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 142 A C 2.291 179.869 177.584 -0.010 0.000 1.182 142 A CA 1.728 53.750 52.037 -0.025 0.000 0.633 142 A CB -0.843 18.137 19.000 -0.033 0.000 0.819 142 A HN 0.390 nan 8.150 nan 0.000 0.448 143 I N -0.599 119.967 120.570 -0.006 0.000 2.202 143 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 143 I C 2.994 179.121 176.117 0.017 0.000 1.091 143 I CA 0.954 62.258 61.300 0.006 0.000 1.368 143 I CB -0.319 37.686 38.000 0.009 0.000 1.058 143 I HN 0.358 nan 8.210 nan 0.000 0.410 144 A N 0.453 123.289 122.820 0.027 0.000 1.908 144 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 144 A C 1.886 179.487 177.584 0.028 0.000 1.181 144 A CA 2.250 54.309 52.037 0.038 0.000 0.627 144 A CB -0.657 18.379 19.000 0.060 0.000 0.818 144 A HN 0.441 nan 8.150 nan 0.000 0.445 145 N N 0.319 119.031 118.700 0.020 0.000 2.295 145 N HA 0.047 4.786 4.740 -0.001 0.000 0.221 145 N C -0.547 174.968 175.510 0.009 0.000 1.129 145 N CA -0.177 52.881 53.050 0.014 0.000 0.836 145 N CB -0.219 38.274 38.487 0.010 0.000 1.040 145 N HN 0.316 nan 8.380 nan 0.000 0.494 146 D N 0.540 120.945 120.400 0.008 0.000 2.401 146 D HA 0.038 4.677 4.640 -0.001 0.000 0.254 146 D C -1.483 174.822 176.300 0.007 0.000 1.192 146 D CA -1.565 52.438 54.000 0.005 0.000 0.885 146 D CB 1.301 42.104 40.800 0.005 0.000 1.147 146 D HN 0.209 nan 8.370 nan 0.000 0.478 147 P HA -0.022 nan 4.420 nan 0.000 0.233 147 P C -0.128 177.176 177.300 0.006 0.000 1.167 147 P CA 0.046 63.150 63.100 0.006 0.000 0.770 147 P CB 0.299 32.002 31.700 0.004 0.000 0.837 148 N N 0.715 119.418 118.700 0.005 0.000 2.530 148 N HA 0.283 5.022 4.740 -0.001 0.000 0.273 148 N C 1.399 176.913 175.510 0.007 0.000 1.173 148 N CA 1.047 54.100 53.050 0.005 0.000 0.967 148 N CB 0.017 38.506 38.487 0.004 0.000 1.109 148 N HN 0.090 nan 8.380 nan 0.000 0.453 149 G N 0.889 109.693 108.800 0.007 0.000 2.160 149 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.251 149 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.251 149 G C -0.037 174.869 174.900 0.009 0.000 1.008 149 G CA 0.316 45.421 45.100 0.008 0.000 0.724 149 G HN 0.602 nan 8.290 nan 0.000 0.514 150 I N -0.389 120.187 120.570 0.010 0.000 2.913 150 I HA 0.497 4.666 4.170 -0.001 0.000 0.302 150 I C 0.247 176.370 176.117 0.011 0.000 1.246 150 I CA -0.783 60.523 61.300 0.011 0.000 1.010 150 I CB 1.712 39.721 38.000 0.013 0.000 1.259 150 I HN 0.008 nan 8.210 nan 0.000 0.434 151 T N 6.807 121.368 114.554 0.012 0.000 2.867 151 T HA 0.197 4.546 4.350 -0.001 0.000 0.297 151 T C -2.350 172.356 174.700 0.011 0.000 0.989 151 T CA -0.272 61.835 62.100 0.011 0.000 1.159 151 T CB -0.043 68.832 68.868 0.012 0.000 0.928 151 T HN 0.318 nan 8.240 nan 0.000 0.538 152 P HA 0.533 nan 4.420 nan 0.000 0.271 152 P C 0.131 177.437 177.300 0.010 0.000 1.216 152 P CA -0.075 63.030 63.100 0.009 0.000 0.776 152 P CB 0.788 32.492 31.700 0.007 0.000 0.881 153 G N 0.662 109.468 108.800 0.010 0.000 2.349 153 G HA2 0.384 4.344 3.960 -0.001 0.000 0.294 153 G HA3 0.384 4.344 3.960 -0.001 0.000 0.294 153 G C -2.070 172.836 174.900 0.010 0.000 1.380 153 G CA -0.581 44.526 45.100 0.011 0.000 0.811 153 G HN 0.481 nan 8.290 nan 0.000 0.519 154 D N -0.801 119.605 120.400 0.010 0.000 2.412 154 D HA 0.471 5.110 4.640 -0.001 0.000 0.224 154 D C 0.625 176.932 176.300 0.011 0.000 1.093 154 D CA -0.448 53.558 54.000 0.009 0.000 0.850 154 D CB 0.587 41.391 40.800 0.007 0.000 1.046 154 D HN 0.366 nan 8.370 nan 0.000 0.507 155 C N 3.098 122.405 119.300 0.012 0.000 2.668 155 C HA 0.137 4.597 4.460 -0.001 0.000 0.301 155 C C 2.229 177.225 174.990 0.011 0.000 1.351 155 C CA 0.129 59.155 59.018 0.015 0.000 1.757 155 C CB -1.762 25.990 27.740 0.020 0.000 2.179 155 C HN 0.749 nan 8.230 nan 0.000 0.586 156 S N 2.028 117.732 115.700 0.006 0.000 2.368 156 S HA -0.142 4.327 4.470 -0.001 0.000 0.225 156 S C 2.046 176.644 174.600 -0.003 0.000 1.030 156 S CA 1.461 59.662 58.200 0.002 0.000 0.999 156 S CB -0.379 62.821 63.200 -0.001 0.000 0.844 156 S HN 0.624 nan 8.310 nan 0.000 0.459 157 A N 1.878 124.696 122.820 -0.004 0.000 1.902 157 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 157 A C 2.264 179.839 177.584 -0.014 0.000 1.181 157 A CA 1.636 53.666 52.037 -0.011 0.000 0.623 157 A CB -0.943 18.052 19.000 -0.008 0.000 0.818 157 A HN 0.562 nan 8.150 nan 0.000 0.443 158 L N -0.863 120.360 121.223 0.000 0.000 2.046 158 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 158 L C 2.292 179.169 176.870 0.011 0.000 1.077 158 L CA 1.969 56.814 54.840 0.010 0.000 0.747 158 L CB -0.497 41.579 42.059 0.028 0.000 0.896 158 L HN 0.299 nan 8.230 nan 0.000 0.432 159 M N -1.115 118.492 119.600 0.013 0.000 2.159 159 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 159 M C 2.581 178.882 176.300 0.001 0.000 1.063 159 M CA 1.787 57.099 55.300 0.019 0.000 1.110 159 M CB -1.767 30.842 32.600 0.015 0.000 1.374 159 M HN 0.519 nan 8.290 nan 0.000 0.411 160 S N 0.149 115.837 115.700 -0.020 0.000 2.382 160 S HA -0.197 4.272 4.470 -0.001 0.000 0.228 160 S C 1.919 176.466 174.600 -0.087 0.000 1.027 160 S CA 1.692 59.868 58.200 -0.040 0.000 0.991 160 S CB -0.172 63.006 63.200 -0.038 0.000 0.823 160 S HN 0.568 nan 8.310 nan 0.000 0.469 161 E N 0.294 120.425 120.200 -0.115 0.000 2.051 161 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 161 E C 2.054 178.424 176.600 -0.383 0.000 0.991 161 E CA 1.455 57.697 56.400 -0.263 0.000 0.799 161 E CB -0.278 29.303 29.700 -0.198 0.000 0.748 161 E HN 0.675 nan 8.360 nan 0.000 0.449 162 I N 1.140 121.652 120.570 -0.097 0.000 2.163 162 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 162 I C 2.664 178.897 176.117 0.194 0.000 1.085 162 I CA 1.102 62.464 61.300 0.103 0.000 1.347 162 I CB -0.408 37.711 38.000 0.199 0.000 1.044 162 I HN 0.182 nan 8.210 nan 0.000 0.408 163 A N 0.960 123.853 122.820 0.122 0.000 1.908 163 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 163 A C 2.437 180.084 177.584 0.107 0.000 1.181 163 A CA 2.006 54.129 52.037 0.143 0.000 0.627 163 A CB -1.472 17.551 19.000 0.038 0.000 0.818 163 A HN 0.484 nan 8.150 nan 0.000 0.445 164 G N -1.655 107.116 108.800 -0.049 0.000 2.422 164 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 164 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 164 G C 1.400 176.296 174.900 -0.007 0.000 1.146 164 G CA 1.200 46.253 45.100 -0.079 0.000 0.769 164 G HN 0.538 nan 8.290 nan 0.000 0.547 165 Y N 0.044 120.370 120.300 0.042 0.000 2.181 165 Y HA 0.063 4.612 4.550 -0.002 0.000 0.288 165 Y C 2.501 178.382 175.900 -0.032 0.000 1.146 165 Y CA 0.344 58.425 58.100 -0.031 0.000 1.164 165 Y CB -0.971 37.417 38.460 -0.120 0.000 0.982 165 Y HN 0.181 nan 8.280 nan 0.000 0.515 166 F N 0.527 120.572 119.950 0.158 0.000 2.126 166 F HA -0.223 4.303 4.527 -0.001 0.000 0.299 166 F C 2.067 177.902 175.800 0.059 0.000 1.096 166 F CA 1.683 59.735 58.000 0.088 0.000 1.255 166 F CB -0.479 38.555 39.000 0.056 0.000 0.997 166 F HN 0.038 nan 8.300 nan 0.000 0.479 167 D N -0.463 120.074 120.400 0.228 0.000 2.144 167 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 167 D C 2.307 178.668 176.300 0.101 0.000 0.978 167 D CA 0.851 54.927 54.000 0.127 0.000 0.833 167 D CB -0.407 40.441 40.800 0.080 0.000 0.961 167 D HN 0.173 nan 8.370 nan 0.000 0.470 168 R N 0.640 121.201 120.500 0.102 0.000 2.073 168 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 168 R C 2.106 178.448 176.300 0.071 0.000 1.134 168 R CA 1.490 57.639 56.100 0.081 0.000 0.952 168 R CB -0.147 30.212 30.300 0.098 0.000 0.850 168 R HN 0.102 nan 8.270 nan 0.000 0.433 169 A N 0.647 123.516 122.820 0.080 0.000 1.908 169 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 169 A C 2.343 179.977 177.584 0.085 0.000 1.181 169 A CA 1.785 53.863 52.037 0.067 0.000 0.627 169 A CB -0.793 18.243 19.000 0.059 0.000 0.818 169 A HN 0.548 nan 8.150 nan 0.000 0.445 170 A N -0.352 122.529 122.820 0.102 0.000 1.930 170 A HA 0.211 4.531 4.320 -0.001 0.000 0.217 170 A C 2.454 180.079 177.584 0.068 0.000 1.175 170 A CA 1.913 54.004 52.037 0.089 0.000 0.627 170 A CB -0.867 18.186 19.000 0.089 0.000 0.815 170 A HN 1.038 nan 8.150 nan 0.000 0.443 171 A N -0.244 122.613 122.820 0.061 0.000 1.969 171 A HA 0.255 4.574 4.320 -0.001 0.000 0.218 171 A C 2.390 180.000 177.584 0.044 0.000 1.169 171 A CA 1.668 53.733 52.037 0.047 0.000 0.635 171 A CB -0.791 18.232 19.000 0.039 0.000 0.810 171 A HN 1.006 nan 8.150 nan 0.000 0.445 172 A N -0.193 122.653 122.820 0.045 0.000 2.067 172 A HA 0.102 4.421 4.320 -0.001 0.000 0.219 172 A C 2.106 179.721 177.584 0.052 0.000 1.158 172 A CA 1.843 53.901 52.037 0.035 0.000 0.661 172 A CB -0.706 18.304 19.000 0.018 0.000 0.801 172 A HN 1.131 nan 8.150 nan 0.000 0.452 173 V N -4.197 115.768 119.914 0.084 0.000 3.263 173 V HA 0.570 4.689 4.120 -0.001 0.000 0.248 173 V C 1.227 177.395 176.094 0.124 0.000 1.145 173 V CA 0.355 62.744 62.300 0.147 0.000 1.107 173 V CB -0.987 30.978 31.823 0.237 0.000 0.797 173 V HN 0.491 nan 8.190 nan 0.000 0.467 174 A N 0.000 122.867 122.820 0.079 0.000 2.254 174 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 174 A CA 0.000 52.070 52.037 0.055 0.000 0.836 174 A CB 0.000 19.024 19.000 0.039 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486