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 1i7y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLT NAQFDALSNL VKEGNKRLDA VNRITSNAST DATA SEQUENCE IVANAARALF AEQPQLIQPG GNXXAYTNRR 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 1.154 122.379 121.223 0.003 0.000 2.371 2 L HA 0.731 5.071 4.340 0.000 0.000 0.262 2 L C -1.331 175.552 176.870 0.022 0.000 1.006 2 L CA -0.838 54.010 54.840 0.014 0.000 0.818 2 L CB 2.288 44.354 42.059 0.012 0.000 1.354 2 L HN 0.874 nan 8.230 nan 0.000 0.415 3 D N 0.543 120.973 120.400 0.050 0.000 2.392 3 D HA 0.438 5.078 4.640 0.000 0.000 0.246 3 D C 0.755 177.079 176.300 0.039 0.000 1.013 3 D CA -0.451 53.589 54.000 0.067 0.000 0.993 3 D CB 1.618 42.504 40.800 0.143 0.000 1.219 3 D HN 0.525 nan 8.370 nan 0.000 0.538 4 A N 0.013 122.805 122.820 -0.046 0.000 2.042 4 A HA -0.178 4.142 4.320 0.000 0.000 0.222 4 A C 1.750 179.194 177.584 -0.232 0.000 1.167 4 A CA 1.290 53.216 52.037 -0.185 0.000 0.649 4 A CB -1.043 17.760 19.000 -0.328 0.000 0.809 4 A HN 0.537 nan 8.150 nan 0.000 0.457 5 F N -0.283 119.672 119.950 0.008 0.000 2.118 5 F HA 0.063 4.590 4.527 -0.000 0.000 0.293 5 F C 2.791 178.586 175.800 -0.008 0.000 1.102 5 F CA 0.975 58.977 58.000 0.003 0.000 1.247 5 F CB -0.785 38.221 39.000 0.010 0.000 1.017 5 F HN 0.212 nan 8.300 nan 0.000 0.475 6 A N -0.220 122.710 122.820 0.183 0.000 2.019 6 A HA -0.221 4.099 4.320 0.000 0.000 0.219 6 A C 2.083 179.690 177.584 0.039 0.000 1.164 6 A CA 1.781 53.870 52.037 0.087 0.000 0.644 6 A CB -0.678 18.361 19.000 0.064 0.000 0.805 6 A HN 0.261 nan 8.150 nan 0.000 0.449 7 K N -0.069 120.346 120.400 0.025 0.000 2.057 7 K HA -0.069 4.251 4.320 0.000 0.000 0.207 7 K C 1.607 178.198 176.600 -0.014 0.000 1.049 7 K CA 1.920 58.205 56.287 -0.003 0.000 0.931 7 K CB -0.587 31.903 32.500 -0.017 0.000 0.714 7 K HN 0.184 nan 8.250 nan 0.000 0.440 8 V N -0.082 119.821 119.914 -0.018 0.000 2.379 8 V HA -0.178 3.942 4.120 0.000 0.000 0.245 8 V C 2.242 178.317 176.094 -0.032 0.000 1.044 8 V CA 1.486 63.766 62.300 -0.033 0.000 1.036 8 V CB -0.200 31.597 31.823 -0.045 0.000 0.664 8 V HN 0.137 nan 8.190 nan 0.000 0.453 9 V N 0.503 120.411 119.914 -0.010 0.000 2.287 9 V HA -0.289 3.831 4.120 0.000 0.000 0.248 9 V C 2.724 178.800 176.094 -0.030 0.000 1.053 9 V CA 2.157 64.445 62.300 -0.021 0.000 1.027 9 V CB -1.108 30.717 31.823 0.003 0.000 0.646 9 V HN 0.568 nan 8.190 nan 0.000 0.447 10 A N -0.986 121.822 122.820 -0.019 0.000 1.972 10 A HA -0.276 4.044 4.320 0.000 0.000 0.219 10 A C 2.166 179.733 177.584 -0.027 0.000 1.169 10 A CA 1.897 53.920 52.037 -0.022 0.000 0.635 10 A CB -0.405 18.587 19.000 -0.013 0.000 0.810 10 A HN 0.662 nan 8.150 nan 0.000 0.446 11 Q N -0.792 118.990 119.800 -0.029 0.000 2.123 11 Q HA 0.017 4.357 4.340 0.000 0.000 0.199 11 Q C 2.443 178.422 176.000 -0.037 0.000 0.966 11 Q CA 1.061 56.846 55.803 -0.030 0.000 0.845 11 Q CB -0.337 28.383 28.738 -0.030 0.000 0.907 11 Q HN 0.666 nan 8.270 nan 0.000 0.439 12 A N 1.406 124.198 122.820 -0.048 0.000 1.902 12 A HA -0.262 4.058 4.320 0.000 0.000 0.217 12 A C 1.710 179.257 177.584 -0.063 0.000 1.181 12 A CA 1.940 53.942 52.037 -0.059 0.000 0.623 12 A CB -0.648 18.303 19.000 -0.081 0.000 0.818 12 A HN 0.378 nan 8.150 nan 0.000 0.443 13 D N -0.279 120.082 120.400 -0.065 0.000 2.097 13 D HA -0.033 4.607 4.640 0.000 0.000 0.195 13 D C 1.994 178.266 176.300 -0.047 0.000 0.989 13 D CA 1.637 55.597 54.000 -0.067 0.000 0.827 13 D CB -0.245 40.519 40.800 -0.060 0.000 0.966 13 D HN 0.333 nan 8.370 nan 0.000 0.456 14 A N -0.061 122.738 122.820 -0.035 0.000 2.084 14 A HA -0.171 4.149 4.320 0.000 0.000 0.221 14 A C 2.119 179.690 177.584 -0.021 0.000 1.161 14 A CA 1.286 53.308 52.037 -0.025 0.000 0.653 14 A CB -0.408 18.580 19.000 -0.020 0.000 0.802 14 A HN 0.266 nan 8.150 nan 0.000 0.457 15 R N -2.096 118.390 120.500 -0.023 0.000 2.282 15 R HA 0.242 4.582 4.340 0.000 0.000 0.195 15 R C 1.104 177.396 176.300 -0.013 0.000 0.909 15 R CA 0.489 56.581 56.100 -0.014 0.000 1.039 15 R CB 0.110 30.404 30.300 -0.010 0.000 1.015 15 R HN 0.661 nan 8.270 nan 0.000 0.513 16 G N 2.751 111.532 108.800 -0.031 0.000 2.256 16 G HA2 -0.286 3.674 3.960 0.000 0.000 0.272 16 G HA3 -0.286 3.674 3.960 0.000 0.000 0.272 16 G C -0.395 174.487 174.900 -0.029 0.000 1.076 16 G CA 0.607 45.683 45.100 -0.041 0.000 0.882 16 G HN 0.520 nan 8.290 nan 0.000 0.497 17 E N -0.987 119.189 120.200 -0.040 0.000 2.369 17 E HA 0.782 5.132 4.350 0.000 0.000 0.270 17 E C -0.453 176.132 176.600 -0.025 0.000 0.909 17 E CA -1.472 54.951 56.400 0.037 0.000 0.775 17 E CB 1.257 31.002 29.700 0.075 0.000 1.270 17 E HN 0.007 nan 8.360 nan 0.000 0.445 18 F N 0.459 120.408 119.950 -0.000 0.000 2.399 18 F HA 0.224 4.751 4.527 0.000 0.000 0.313 18 F C 0.558 176.326 175.800 -0.053 0.000 1.202 18 F CA -0.651 57.351 58.000 0.003 0.000 1.192 18 F CB 0.221 39.253 39.000 0.053 0.000 1.256 18 F HN 0.300 nan 8.300 nan 0.000 0.558 19 L N 0.625 121.875 121.223 0.046 0.000 2.439 19 L HA 0.245 4.585 4.340 0.000 0.000 0.269 19 L C 0.641 177.403 176.870 -0.180 0.000 1.179 19 L CA 0.086 54.760 54.840 -0.277 0.000 0.828 19 L CB 0.629 42.169 42.059 -0.865 0.000 1.106 19 L HN 0.775 nan 8.230 nan 0.000 0.467 20 T N -1.696 112.756 114.554 -0.170 0.000 2.927 20 T HA 0.254 4.604 4.350 0.000 0.000 0.281 20 T C 1.059 175.800 174.700 0.069 0.000 0.998 20 T CA -0.780 61.323 62.100 0.005 0.000 1.019 20 T CB 0.715 69.588 68.868 0.007 0.000 1.061 20 T HN 0.490 nan 8.240 nan 0.000 0.518 21 N N 0.669 119.496 118.700 0.211 0.000 2.205 21 N HA -0.138 4.602 4.740 0.000 0.000 0.186 21 N C 2.130 177.742 175.510 0.170 0.000 1.015 21 N CA 1.393 54.609 53.050 0.276 0.000 0.862 21 N CB -0.652 37.937 38.487 0.171 0.000 0.986 21 N HN 0.826 nan 8.380 nan 0.000 0.429 22 A N 1.604 124.473 122.820 0.082 0.000 1.858 22 A HA -0.194 4.126 4.320 0.000 0.000 0.216 22 A C 2.195 179.797 177.584 0.029 0.000 1.190 22 A CA 1.297 53.362 52.037 0.047 0.000 0.617 22 A CB -0.598 18.414 19.000 0.020 0.000 0.827 22 A HN 0.356 nan 8.150 nan 0.000 0.443 23 Q N -1.517 118.262 119.800 -0.034 0.000 2.050 23 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 23 Q C 1.926 177.891 176.000 -0.058 0.000 0.980 23 Q CA 1.549 57.292 55.803 -0.100 0.000 0.840 23 Q CB -0.387 28.219 28.738 -0.220 0.000 0.898 23 Q HN 0.648 nan 8.270 nan 0.000 0.424 24 F N 1.780 121.762 119.950 0.053 0.000 2.069 24 F HA -0.216 4.311 4.527 0.000 0.000 0.298 24 F C 2.019 177.852 175.800 0.056 0.000 1.113 24 F CA 1.410 59.447 58.000 0.062 0.000 1.214 24 F CB -0.548 38.486 39.000 0.055 0.000 0.978 24 F HN 0.050 nan 8.300 nan 0.000 0.474 25 D N -0.094 120.450 120.400 0.240 0.000 2.123 25 D HA -0.168 4.472 4.640 0.000 0.000 0.196 25 D C 2.327 178.687 176.300 0.099 0.000 0.992 25 D CA 1.514 55.599 54.000 0.142 0.000 0.833 25 D CB -0.665 40.196 40.800 0.103 0.000 0.954 25 D HN 0.228 nan 8.370 nan 0.000 0.455 26 A N 0.505 123.367 122.820 0.070 0.000 1.877 26 A HA -0.113 4.207 4.320 0.000 0.000 0.216 26 A C 2.391 179.992 177.584 0.029 0.000 1.186 26 A CA 0.951 53.006 52.037 0.030 0.000 0.620 26 A CB -0.777 18.221 19.000 -0.002 0.000 0.822 26 A HN 0.225 nan 8.150 nan 0.000 0.443 27 L N -0.677 120.581 121.223 0.059 0.000 2.141 27 L HA -0.108 4.232 4.340 0.000 0.000 0.209 27 L C 2.812 179.801 176.870 0.199 0.000 1.094 27 L CA 1.313 56.209 54.840 0.094 0.000 0.763 27 L CB -0.391 41.785 42.059 0.195 0.000 0.908 27 L HN 0.493 nan 8.230 nan 0.000 0.437 28 S N 0.073 115.885 115.700 0.186 0.000 2.423 28 S HA -0.155 4.315 4.470 0.000 0.000 0.231 28 S C 1.601 176.276 174.600 0.124 0.000 1.014 28 S CA 1.444 59.745 58.200 0.168 0.000 0.965 28 S CB -0.303 62.981 63.200 0.140 0.000 0.785 28 S HN 0.507 nan 8.310 nan 0.000 0.495 29 N N 0.378 119.133 118.700 0.091 0.000 2.300 29 N HA 0.099 4.839 4.740 0.000 0.000 0.179 29 N C 1.645 177.191 175.510 0.059 0.000 1.016 29 N CA 0.922 54.009 53.050 0.062 0.000 0.876 29 N CB -0.104 38.407 38.487 0.039 0.000 0.979 29 N HN 0.345 nan 8.380 nan 0.000 0.432 30 L N 0.612 121.865 121.223 0.050 0.000 2.046 30 L HA -0.133 4.207 4.340 0.000 0.000 0.208 30 L C 2.167 179.114 176.870 0.129 0.000 1.077 30 L CA 0.869 55.727 54.840 0.030 0.000 0.747 30 L CB -0.534 41.446 42.059 -0.132 0.000 0.896 30 L HN 0.063 nan 8.230 nan 0.000 0.432 31 V N 0.045 120.084 119.914 0.209 0.000 2.407 31 V HA -0.291 3.829 4.120 0.000 0.000 0.248 31 V C 2.438 178.601 176.094 0.115 0.000 1.055 31 V CA 1.745 64.165 62.300 0.200 0.000 1.049 31 V CB -0.551 31.382 31.823 0.184 0.000 0.662 31 V HN 0.422 nan 8.190 nan 0.000 0.455 32 K N -0.268 120.187 120.400 0.091 0.000 2.148 32 K HA -0.113 4.207 4.320 0.000 0.000 0.204 32 K C 1.799 178.432 176.600 0.055 0.000 1.050 32 K CA 1.012 57.337 56.287 0.063 0.000 0.942 32 K CB -0.041 32.491 32.500 0.052 0.000 0.724 32 K HN 0.392 nan 8.250 nan 0.000 0.446 33 E N -0.273 119.962 120.200 0.058 0.000 2.479 33 E HA 0.031 4.381 4.350 0.000 0.000 0.193 33 E C 1.728 178.363 176.600 0.058 0.000 1.049 33 E CA 0.135 56.565 56.400 0.049 0.000 0.870 33 E CB 0.423 30.147 29.700 0.040 0.000 0.944 33 E HN 0.380 nan 8.360 nan 0.000 0.492 34 G N 2.172 111.016 108.800 0.073 0.000 2.513 34 G HA2 -0.363 3.597 3.960 0.000 0.000 0.219 34 G HA3 -0.363 3.597 3.960 0.000 0.000 0.219 34 G C 1.479 176.415 174.900 0.060 0.000 1.160 34 G CA 1.004 46.151 45.100 0.079 0.000 0.767 34 G HN 0.340 nan 8.290 nan 0.000 0.571 35 N N 0.269 118.998 118.700 0.049 0.000 2.094 35 N HA -0.124 4.616 4.740 0.000 0.000 0.191 35 N C 2.204 177.738 175.510 0.039 0.000 1.023 35 N CA 1.222 54.296 53.050 0.040 0.000 0.857 35 N CB -0.145 38.361 38.487 0.033 0.000 1.013 35 N HN 0.345 nan 8.380 nan 0.000 0.426 36 K N 0.745 121.169 120.400 0.041 0.000 2.097 36 K HA -0.096 4.224 4.320 0.000 0.000 0.205 36 K C 2.103 178.732 176.600 0.047 0.000 1.050 36 K CA 0.686 56.997 56.287 0.040 0.000 0.938 36 K CB -0.055 32.467 32.500 0.037 0.000 0.718 36 K HN 0.135 nan 8.250 nan 0.000 0.442 37 R N 0.631 121.164 120.500 0.054 0.000 2.092 37 R HA -0.056 4.284 4.340 0.000 0.000 0.231 37 R C 1.920 178.255 176.300 0.057 0.000 1.119 37 R CA 0.748 56.885 56.100 0.062 0.000 0.970 37 R CB 0.067 30.410 30.300 0.071 0.000 0.864 37 R HN 0.060 nan 8.270 nan 0.000 0.440 38 L N 1.106 122.359 121.223 0.051 0.000 2.093 38 L HA -0.150 4.190 4.340 0.000 0.000 0.208 38 L C 1.724 178.617 176.870 0.039 0.000 1.085 38 L CA 1.684 56.550 54.840 0.044 0.000 0.755 38 L CB -1.150 40.932 42.059 0.038 0.000 0.904 38 L HN 0.196 nan 8.230 nan 0.000 0.435 39 D N -0.099 120.324 120.400 0.038 0.000 2.117 39 D HA -0.103 4.537 4.640 0.000 0.000 0.198 39 D C 2.210 178.533 176.300 0.039 0.000 0.982 39 D CA 1.388 55.408 54.000 0.034 0.000 0.828 39 D CB 0.259 41.078 40.800 0.031 0.000 0.967 39 D HN 0.235 nan 8.370 nan 0.000 0.464 40 A N 0.860 123.708 122.820 0.047 0.000 1.865 40 A HA -0.171 4.149 4.320 0.000 0.000 0.217 40 A C 2.583 180.200 177.584 0.055 0.000 1.191 40 A CA 1.641 53.711 52.037 0.057 0.000 0.623 40 A CB -0.893 18.149 19.000 0.070 0.000 0.826 40 A HN 0.144 nan 8.150 nan 0.000 0.444 41 V N 0.976 120.920 119.914 0.050 0.000 2.295 41 V HA -0.278 3.842 4.120 0.000 0.000 0.246 41 V C 2.479 178.592 176.094 0.032 0.000 1.049 41 V CA 2.381 64.705 62.300 0.041 0.000 1.024 41 V CB -1.252 30.596 31.823 0.041 0.000 0.648 41 V HN 0.767 nan 8.190 nan 0.000 0.447 42 N N 0.550 119.269 118.700 0.032 0.000 2.069 42 N HA -0.204 4.536 4.740 0.000 0.000 0.191 42 N C 1.971 177.495 175.510 0.024 0.000 1.031 42 N CA 1.881 54.946 53.050 0.025 0.000 0.852 42 N CB -0.228 38.273 38.487 0.024 0.000 1.018 42 N HN 0.422 nan 8.380 nan 0.000 0.423 43 R N -0.042 120.475 120.500 0.028 0.000 2.070 43 R HA -0.019 4.321 4.340 0.000 0.000 0.233 43 R C 2.381 178.699 176.300 0.029 0.000 1.137 43 R CA 1.588 57.704 56.100 0.026 0.000 0.945 43 R CB -0.523 29.794 30.300 0.029 0.000 0.845 43 R HN 0.334 nan 8.270 nan 0.000 0.430 44 I N 0.363 120.957 120.570 0.040 0.000 2.127 44 I HA -0.287 3.883 4.170 0.000 0.000 0.241 44 I C 2.214 178.348 176.117 0.029 0.000 1.075 44 I CA 1.551 62.880 61.300 0.048 0.000 1.334 44 I CB -0.640 37.407 38.000 0.078 0.000 1.040 44 I HN 0.205 nan 8.210 nan 0.000 0.405 45 T N 0.148 114.712 114.554 0.017 0.000 2.759 45 T HA -0.163 4.187 4.350 0.000 0.000 0.269 45 T C 1.972 176.675 174.700 0.005 0.000 1.042 45 T CA 1.758 63.859 62.100 0.001 0.000 1.140 45 T CB -0.189 68.679 68.868 -0.001 0.000 0.864 45 T HN 0.268 nan 8.240 nan 0.000 0.455 46 S N 1.353 117.059 115.700 0.011 0.000 2.507 46 S HA 0.016 4.486 4.470 0.000 0.000 0.235 46 S C 1.148 175.753 174.600 0.009 0.000 0.988 46 S CA 0.595 58.801 58.200 0.009 0.000 0.944 46 S CB -0.165 63.042 63.200 0.012 0.000 0.762 46 S HN 0.523 nan 8.310 nan 0.000 0.526 47 N N 0.161 118.867 118.700 0.011 0.000 2.291 47 N HA 0.428 5.168 4.740 0.000 0.000 0.244 47 N C 1.052 176.567 175.510 0.009 0.000 1.216 47 N CA 0.323 53.378 53.050 0.009 0.000 0.879 47 N CB 0.394 38.887 38.487 0.010 0.000 1.167 47 N HN 0.195 nan 8.380 nan 0.000 0.515 48 A N 0.379 123.203 122.820 0.007 0.000 1.859 48 A HA -0.252 4.068 4.320 0.000 0.000 0.218 48 A C 2.214 179.801 177.584 0.005 0.000 1.209 48 A CA 2.247 54.286 52.037 0.004 0.000 0.639 48 A CB -0.933 18.062 19.000 -0.008 0.000 0.835 48 A HN 0.300 nan 8.150 nan 0.000 0.450 49 S N -0.807 114.895 115.700 0.004 0.000 2.365 49 S HA -0.164 4.306 4.470 0.000 0.000 0.225 49 S C 2.058 176.661 174.600 0.005 0.000 1.039 49 S CA 1.888 60.092 58.200 0.005 0.000 1.033 49 S CB -0.734 62.469 63.200 0.006 0.000 0.887 49 S HN 0.724 nan 8.310 nan 0.000 0.447 50 T N 2.437 116.993 114.554 0.003 0.000 2.746 50 T HA 0.014 4.364 4.350 0.000 0.000 0.267 50 T C 1.743 176.439 174.700 -0.006 0.000 1.039 50 T CA 1.114 63.214 62.100 -0.001 0.000 1.142 50 T CB -0.423 68.445 68.868 -0.001 0.000 0.866 50 T HN 0.300 nan 8.240 nan 0.000 0.444 51 I N 0.648 121.216 120.570 -0.003 0.000 2.179 51 I HA -0.167 4.003 4.170 0.000 0.000 0.242 51 I C 2.442 178.551 176.117 -0.014 0.000 1.088 51 I CA 1.000 62.295 61.300 -0.008 0.000 1.357 51 I CB -0.402 37.603 38.000 0.009 0.000 1.051 51 I HN 0.100 nan 8.210 nan 0.000 0.409 52 V N 0.865 120.777 119.914 -0.004 0.000 2.270 52 V HA -0.265 3.855 4.120 0.000 0.000 0.245 52 V C 2.692 178.773 176.094 -0.022 0.000 1.043 52 V CA 1.987 64.283 62.300 -0.007 0.000 1.014 52 V CB -1.050 30.778 31.823 0.008 0.000 0.645 52 V HN 0.486 nan 8.190 nan 0.000 0.447 53 A N 0.245 123.060 122.820 -0.008 0.000 1.902 53 A HA -0.275 4.045 4.320 0.000 0.000 0.217 53 A C 2.049 179.619 177.584 -0.023 0.000 1.181 53 A CA 2.354 54.389 52.037 -0.003 0.000 0.623 53 A CB -0.893 18.113 19.000 0.011 0.000 0.818 53 A HN 0.696 nan 8.150 nan 0.000 0.443 54 N N -0.211 118.472 118.700 -0.029 0.000 2.244 54 N HA -0.026 4.714 4.740 0.000 0.000 0.183 54 N C 1.914 177.381 175.510 -0.071 0.000 1.016 54 N CA 0.809 53.836 53.050 -0.038 0.000 0.866 54 N CB -0.190 38.278 38.487 -0.032 0.000 0.980 54 N HN 0.510 nan 8.380 nan 0.000 0.430 55 A N 1.150 123.918 122.820 -0.086 0.000 1.929 55 A HA 0.070 4.390 4.320 0.000 0.000 0.216 55 A C 2.296 179.754 177.584 -0.210 0.000 1.176 55 A CA 1.450 53.414 52.037 -0.122 0.000 0.628 55 A CB -0.561 18.379 19.000 -0.101 0.000 0.816 55 A HN 0.327 nan 8.150 nan 0.000 0.444 56 A N -0.145 122.527 122.820 -0.246 0.000 1.898 56 A HA -0.101 4.219 4.320 0.000 0.000 0.216 56 A C 2.208 179.431 177.584 -0.602 0.000 1.181 56 A CA 1.382 53.106 52.037 -0.521 0.000 0.620 56 A CB -0.440 18.371 19.000 -0.315 0.000 0.819 56 A HN 0.513 nan 8.150 nan 0.000 0.442 57 R N -0.411 119.969 120.500 -0.200 0.000 2.091 57 R HA -0.151 4.189 4.340 0.000 0.000 0.238 57 R C 2.449 178.707 176.300 -0.070 0.000 1.136 57 R CA 1.412 57.491 56.100 -0.035 0.000 0.959 57 R CB -0.461 29.844 30.300 0.009 0.000 0.856 57 R HN 0.525 nan 8.270 nan 0.000 0.437 58 A N 1.012 123.760 122.820 -0.120 0.000 1.898 58 A HA -0.146 4.174 4.320 0.000 0.000 0.216 58 A C 2.071 179.582 177.584 -0.122 0.000 1.181 58 A CA 1.044 53.025 52.037 -0.092 0.000 0.620 58 A CB -0.517 18.429 19.000 -0.090 0.000 0.819 58 A HN 0.264 nan 8.150 nan 0.000 0.442 59 L N -0.659 120.411 121.223 -0.255 0.000 2.013 59 L HA -0.143 4.197 4.340 0.000 0.000 0.212 59 L C 2.227 179.030 176.870 -0.111 0.000 1.073 59 L CA 2.081 56.763 54.840 -0.263 0.000 0.753 59 L CB -0.819 40.957 42.059 -0.472 0.000 0.890 59 L HN 0.450 nan 8.230 nan 0.000 0.432 60 F N -0.733 119.216 119.950 -0.002 0.000 2.293 60 F HA -0.103 4.424 4.527 0.000 0.000 0.300 60 F C 2.401 178.202 175.800 0.001 0.000 1.086 60 F CA 0.346 58.347 58.000 0.002 0.000 1.375 60 F CB -0.521 38.484 39.000 0.008 0.000 1.045 60 F HN 0.252 nan 8.300 nan 0.000 0.516 61 A N -0.031 122.879 122.820 0.151 0.000 1.970 61 A HA -0.112 4.208 4.320 0.000 0.000 0.216 61 A C 1.989 179.607 177.584 0.057 0.000 1.170 61 A CA 1.162 53.251 52.037 0.087 0.000 0.645 61 A CB -0.436 18.594 19.000 0.050 0.000 0.816 61 A HN 0.350 nan 8.150 nan 0.000 0.447 62 E N -0.566 119.658 120.200 0.041 0.000 2.170 62 E HA -0.037 4.313 4.350 0.000 0.000 0.191 62 E C 0.226 176.849 176.600 0.037 0.000 0.981 62 E CA 0.621 57.035 56.400 0.023 0.000 0.830 62 E CB 0.104 29.802 29.700 -0.003 0.000 0.775 62 E HN 0.661 nan 8.360 nan 0.000 0.470 63 Q N 0.410 120.252 119.800 0.070 0.000 3.122 63 Q HA 0.140 4.480 4.340 0.000 0.000 0.282 63 Q C -2.157 173.907 176.000 0.107 0.000 0.947 63 Q CA -1.344 54.504 55.803 0.075 0.000 0.812 63 Q CB 1.361 30.142 28.738 0.072 0.000 1.333 63 Q HN 0.097 nan 8.270 nan 0.000 0.430 64 P HA -0.273 nan 4.420 nan 0.000 0.222 64 P C 1.110 178.425 177.300 0.026 0.000 1.142 64 P CA 1.329 64.464 63.100 0.059 0.000 0.788 64 P CB 0.331 32.052 31.700 0.036 0.000 0.767 65 Q N -0.003 119.812 119.800 0.025 0.000 2.364 65 Q HA -0.066 4.274 4.340 0.000 0.000 0.207 65 Q C 2.086 178.090 176.000 0.007 0.000 0.970 65 Q CA 0.920 56.726 55.803 0.004 0.000 0.888 65 Q CB -1.226 27.514 28.738 0.004 0.000 0.951 65 Q HN 0.326 nan 8.270 nan 0.000 0.469 66 L N 1.017 122.262 121.223 0.037 0.000 2.291 66 L HA -0.001 4.339 4.340 0.000 0.000 0.214 66 L C 2.265 179.117 176.870 -0.030 0.000 1.120 66 L CA 0.890 55.755 54.840 0.041 0.000 0.799 66 L CB -0.233 41.912 42.059 0.143 0.000 0.925 66 L HN 0.291 nan 8.230 nan 0.000 0.446 67 I N -5.004 115.518 120.570 -0.079 0.000 4.082 67 I HA 0.144 4.314 4.170 0.000 0.000 0.337 67 I C 0.627 176.736 176.117 -0.015 0.000 1.352 67 I CA -0.328 60.908 61.300 -0.107 0.000 1.097 67 I CB 0.060 37.895 38.000 -0.275 0.000 1.048 67 I HN -0.002 nan 8.210 nan 0.000 0.393 68 Q N 2.712 122.478 119.800 -0.057 0.000 2.492 68 Q HA 0.343 4.683 4.340 0.000 0.000 0.238 68 Q C -2.259 173.557 176.000 -0.306 0.000 1.045 68 Q CA -1.700 54.026 55.803 -0.128 0.000 0.934 68 Q CB -0.142 28.533 28.738 -0.106 0.000 1.276 68 Q HN 0.086 nan 8.270 nan 0.000 0.521 69 P HA 0.025 nan 4.420 nan 0.000 0.265 69 P C 0.510 177.492 177.300 -0.530 0.000 1.193 69 P CA 1.212 63.615 63.100 -1.161 0.000 0.765 69 P CB 0.397 31.594 31.700 -0.838 0.000 0.823 70 G N 1.752 110.330 108.800 -0.368 0.000 2.268 70 G HA2 -0.181 3.779 3.960 0.000 0.000 0.240 70 G HA3 -0.181 3.779 3.960 0.000 0.000 0.240 70 G C 0.694 175.591 174.900 -0.005 0.000 1.010 70 G CA -0.144 44.903 45.100 -0.089 0.000 0.618 70 G HN 0.888 nan 8.290 nan 0.000 0.516 71 G N 0.029 108.823 108.800 -0.010 0.000 2.614 71 G HA2 0.388 4.348 3.960 0.000 0.000 0.239 71 G HA3 0.388 4.348 3.960 0.000 0.000 0.239 71 G C 0.343 175.292 174.900 0.081 0.000 1.240 71 G CA 0.500 45.620 45.100 0.032 0.000 0.842 71 G HN 0.610 nan 8.290 nan 0.000 0.584 76 Y N 2.722 122.968 120.300 -0.091 0.000 2.359 76 Y HA 0.463 5.013 4.550 0.000 0.000 0.330 76 Y C 0.718 176.583 175.900 -0.058 0.000 1.143 76 Y CA 1.270 59.318 58.100 -0.088 0.000 1.318 76 Y CB 0.547 38.969 38.460 -0.064 0.000 1.234 76 Y HN 1.390 nan 8.280 nan 0.000 0.522 77 T N 1.318 115.321 114.554 -0.917 0.000 0.541 77 T HA -0.185 4.165 4.350 0.000 0.000 0.774 77 T C 0.084 174.598 174.700 -0.311 0.000 0.992 77 T CA 0.253 61.945 62.100 -0.680 0.000 4.077 77 T CB -1.396 67.180 68.868 -0.487 0.000 2.303 77 T HN 0.914 nan 8.240 nan 0.000 0.398 78 N N 0.584 119.152 118.700 -0.220 0.000 2.381 78 N HA -0.082 4.658 4.740 0.000 0.000 0.182 78 N C 2.124 177.585 175.510 -0.082 0.000 1.025 78 N CA 0.715 53.691 53.050 -0.123 0.000 0.888 78 N CB -0.117 38.317 38.487 -0.089 0.000 0.965 78 N HN 0.547 nan 8.380 nan 0.000 0.438 79 R N 1.812 122.260 120.500 -0.086 0.000 2.062 79 R HA 0.006 4.346 4.340 0.000 0.000 0.231 79 R C 1.778 178.062 176.300 -0.028 0.000 1.136 79 R CA 1.205 57.278 56.100 -0.046 0.000 0.948 79 R CB -0.029 30.245 30.300 -0.044 0.000 0.845 79 R HN 0.232 nan 8.270 nan 0.000 0.430 80 R N -0.058 120.416 120.500 -0.042 0.000 2.115 80 R HA -0.119 4.221 4.340 0.000 0.000 0.230 80 R C 2.239 178.544 176.300 0.008 0.000 1.111 80 R CA 1.382 57.478 56.100 -0.006 0.000 0.976 80 R CB -0.316 29.981 30.300 -0.006 0.000 0.870 80 R HN 0.202 nan 8.270 nan 0.000 0.445 81 M N 0.802 120.387 119.600 -0.025 0.000 2.132 81 M HA -0.024 4.456 4.480 0.000 0.000 0.263 81 M C 2.097 178.425 176.300 0.048 0.000 1.065 81 M CA 1.628 56.929 55.300 0.001 0.000 1.122 81 M CB -0.358 32.208 32.600 -0.058 0.000 1.365 81 M HN 0.079 nan 8.290 nan 0.000 0.411 82 A N -0.159 122.675 122.820 0.023 0.000 1.902 82 A HA 0.066 4.386 4.320 0.000 0.000 0.217 82 A C 2.388 180.003 177.584 0.051 0.000 1.181 82 A CA 2.044 54.102 52.037 0.034 0.000 0.623 82 A CB -1.447 17.562 19.000 0.016 0.000 0.818 82 A HN 0.648 nan 8.150 nan 0.000 0.443 83 A N -1.177 121.674 122.820 0.051 0.000 1.902 83 A HA -0.211 4.109 4.320 0.000 0.000 0.217 83 A C 2.384 180.025 177.584 0.096 0.000 1.181 83 A CA 1.667 53.746 52.037 0.069 0.000 0.623 83 A CB -1.409 17.632 19.000 0.068 0.000 0.818 83 A HN 0.658 nan 8.150 nan 0.000 0.443 84 C N -0.606 118.758 119.300 0.106 0.000 2.413 84 C HA -0.082 4.378 4.460 0.000 0.000 0.277 84 C C 2.693 177.754 174.990 0.118 0.000 1.228 84 C CA 1.264 60.360 59.018 0.130 0.000 1.731 84 C CB -1.551 26.300 27.740 0.184 0.000 2.042 84 C HN 0.616 nan 8.230 nan 0.000 0.468 85 L N 0.347 121.639 121.223 0.115 0.000 2.046 85 L HA -0.156 4.184 4.340 0.000 0.000 0.208 85 L C 2.921 179.832 176.870 0.069 0.000 1.077 85 L CA 1.838 56.730 54.840 0.088 0.000 0.747 85 L CB -0.846 41.265 42.059 0.086 0.000 0.896 85 L HN 0.401 nan 8.230 nan 0.000 0.432 86 R N 0.416 120.958 120.500 0.069 0.000 2.083 86 R HA -0.204 4.136 4.340 0.000 0.000 0.237 86 R C 1.840 178.186 176.300 0.075 0.000 1.137 86 R CA 2.202 58.340 56.100 0.062 0.000 0.951 86 R CB -0.244 30.091 30.300 0.059 0.000 0.851 86 R HN 0.286 nan 8.270 nan 0.000 0.434 87 D N 0.250 120.709 120.400 0.099 0.000 2.123 87 D HA -0.189 4.451 4.640 0.000 0.000 0.196 87 D C 1.973 178.340 176.300 0.111 0.000 0.992 87 D CA 1.625 55.701 54.000 0.126 0.000 0.833 87 D CB -0.118 40.795 40.800 0.189 0.000 0.954 87 D HN 0.307 nan 8.370 nan 0.000 0.455 88 M N -0.061 119.591 119.600 0.087 0.000 2.086 88 M HA -0.139 4.341 4.480 0.000 0.000 0.261 88 M C 2.221 178.555 176.300 0.058 0.000 1.067 88 M CA 1.228 56.569 55.300 0.068 0.000 1.116 88 M CB -0.217 32.407 32.600 0.039 0.000 1.348 88 M HN 0.010 nan 8.290 nan 0.000 0.407 89 E N 1.027 121.253 120.200 0.044 0.000 2.110 89 E HA -0.184 4.166 4.350 0.000 0.000 0.193 89 E C 1.815 178.417 176.600 0.003 0.000 0.988 89 E CA 1.110 57.521 56.400 0.018 0.000 0.804 89 E CB -0.031 29.678 29.700 0.014 0.000 0.745 89 E HN 0.516 nan 8.360 nan 0.000 0.458 90 I N 0.869 121.465 120.570 0.043 0.000 2.286 90 I HA -0.237 3.933 4.170 0.000 0.000 0.245 90 I C 2.105 178.292 176.117 0.116 0.000 1.104 90 I CA 0.341 61.688 61.300 0.078 0.000 1.397 90 I CB -0.157 37.927 38.000 0.139 0.000 1.072 90 I HN 0.212 nan 8.210 nan 0.000 0.417 91 I N 0.372 121.004 120.570 0.103 0.000 2.226 91 I HA -0.264 3.906 4.170 0.000 0.000 0.245 91 I C 2.541 178.676 176.117 0.029 0.000 1.100 91 I CA 1.563 62.922 61.300 0.098 0.000 1.374 91 I CB -1.216 36.850 38.000 0.110 0.000 1.057 91 I HN 0.246 nan 8.210 nan 0.000 0.413 92 L N 0.957 122.190 121.223 0.016 0.000 2.046 92 L HA -0.164 4.176 4.340 0.000 0.000 0.208 92 L C 2.784 179.546 176.870 -0.179 0.000 1.077 92 L CA 1.679 56.504 54.840 -0.025 0.000 0.747 92 L CB -0.676 41.402 42.059 0.032 0.000 0.896 92 L HN 0.110 nan 8.230 nan 0.000 0.432 93 R N -1.899 118.450 120.500 -0.252 0.000 2.083 93 R HA -0.232 4.108 4.340 0.000 0.000 0.237 93 R C 2.272 177.997 176.300 -0.960 0.000 1.137 93 R CA 2.089 57.847 56.100 -0.570 0.000 0.951 93 R CB -0.528 29.436 30.300 -0.560 0.000 0.851 93 R HN 0.391 nan 8.270 nan 0.000 0.434 94 Y N -0.464 119.539 120.300 -0.495 0.000 2.352 94 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 94 Y C 2.145 177.858 175.900 -0.312 0.000 1.136 94 Y CA 0.866 58.744 58.100 -0.370 0.000 1.227 94 Y CB 0.013 38.399 38.460 -0.124 0.000 0.991 94 Y HN -0.072 nan 8.280 nan 0.000 0.545 95 V N -0.390 119.381 119.914 -0.238 0.000 2.453 95 V HA -0.251 3.869 4.120 0.000 0.000 0.247 95 V C 2.366 178.266 176.094 -0.324 0.000 1.048 95 V CA 2.291 64.386 62.300 -0.342 0.000 1.049 95 V CB -0.961 30.516 31.823 -0.577 0.000 0.672 95 V HN 0.615 nan 8.190 nan 0.000 0.457 96 T N -2.837 111.536 114.554 -0.301 0.000 2.951 96 T HA -0.173 4.177 4.350 0.000 0.000 0.268 96 T C 1.811 176.465 174.700 -0.077 0.000 1.073 96 T CA 1.128 63.117 62.100 -0.184 0.000 1.134 96 T CB -0.431 68.337 68.868 -0.166 0.000 0.884 96 T HN 0.396 nan 8.240 nan 0.000 0.479 97 Y N 2.164 122.361 120.300 -0.173 0.000 2.200 97 Y HA 0.329 4.879 4.550 -0.000 0.000 0.290 97 Y C 3.063 178.852 175.900 -0.185 0.000 1.137 97 Y CA -0.181 57.830 58.100 -0.149 0.000 1.163 97 Y CB -1.403 36.980 38.460 -0.128 0.000 0.988 97 Y HN 0.347 nan 8.280 nan 0.000 0.518 98 A N 0.247 122.977 122.820 -0.150 0.000 1.933 98 A HA -0.146 4.174 4.320 0.000 0.000 0.218 98 A C 2.304 179.617 177.584 -0.452 0.000 1.175 98 A CA 1.639 53.391 52.037 -0.475 0.000 0.628 98 A CB -1.090 17.287 19.000 -1.039 0.000 0.814 98 A HN 0.449 nan 8.150 nan 0.000 0.444 99 I N -0.648 119.756 120.570 -0.277 0.000 2.315 99 I HA -0.212 3.958 4.170 0.000 0.000 0.248 99 I C 2.466 178.603 176.117 0.033 0.000 1.117 99 I CA 0.920 62.217 61.300 -0.005 0.000 1.404 99 I CB -0.268 37.765 38.000 0.055 0.000 1.071 99 I HN 0.344 nan 8.210 nan 0.000 0.419 100 L N 0.666 121.900 121.223 0.018 0.000 2.072 100 L HA -0.154 4.186 4.340 0.000 0.000 0.205 100 L C 2.742 179.641 176.870 0.049 0.000 1.079 100 L CA 1.614 56.482 54.840 0.047 0.000 0.752 100 L CB -0.323 41.768 42.059 0.053 0.000 0.906 100 L HN 0.225 nan 8.230 nan 0.000 0.436 101 A N -0.720 122.110 122.820 0.017 0.000 1.929 101 A HA 0.029 4.349 4.320 0.000 0.000 0.216 101 A C 1.656 179.257 177.584 0.029 0.000 1.176 101 A CA 1.225 53.277 52.037 0.025 0.000 0.628 101 A CB -0.652 18.343 19.000 -0.009 0.000 0.816 101 A HN 0.636 nan 8.150 nan 0.000 0.444 102 G N -1.315 107.503 108.800 0.029 0.000 2.137 102 G HA2 -0.181 3.779 3.960 0.000 0.000 0.237 102 G HA3 -0.181 3.779 3.960 0.000 0.000 0.237 102 G C -0.265 174.688 174.900 0.089 0.000 1.002 102 G CA 0.469 45.616 45.100 0.078 0.000 0.702 102 G HN 0.786 nan 8.290 nan 0.000 0.515 103 D N -1.002 119.429 120.400 0.053 0.000 2.803 103 D HA 0.422 5.062 4.640 0.000 0.000 0.218 103 D C 1.211 177.500 176.300 -0.018 0.000 1.245 103 D CA 0.204 54.242 54.000 0.063 0.000 0.821 103 D CB 1.206 42.018 40.800 0.021 0.000 1.626 103 D HN 0.304 nan 8.370 nan 0.000 0.487 104 S N 0.963 116.715 115.700 0.086 0.000 2.593 104 S HA -0.066 4.404 4.470 0.000 0.000 0.217 104 S C 1.786 176.386 174.600 0.001 0.000 0.966 104 S CA 0.930 59.141 58.200 0.019 0.000 0.914 104 S CB -0.147 63.174 63.200 0.202 0.000 0.776 104 S HN 0.442 nan 8.310 nan 0.000 0.523 105 S N 2.045 117.748 115.700 0.006 0.000 2.368 105 S HA -0.175 4.295 4.470 0.000 0.000 0.226 105 S C 1.797 176.396 174.600 -0.003 0.000 1.044 105 S CA 1.281 59.482 58.200 0.002 0.000 1.062 105 S CB -1.362 61.840 63.200 0.003 0.000 0.931 105 S HN 0.485 nan 8.310 nan 0.000 0.440 106 V N 1.549 121.468 119.914 0.009 0.000 2.392 106 V HA -0.120 4.000 4.120 0.000 0.000 0.249 106 V C 2.398 178.529 176.094 0.062 0.000 1.059 106 V CA 2.145 64.478 62.300 0.055 0.000 1.051 106 V CB -0.677 31.211 31.823 0.108 0.000 0.658 106 V HN 0.569 nan 8.190 nan 0.000 0.455 107 L N 0.471 121.715 121.223 0.034 0.000 2.056 107 L HA -0.111 4.229 4.340 0.000 0.000 0.207 107 L C 2.205 179.033 176.870 -0.070 0.000 1.078 107 L CA 2.480 57.319 54.840 -0.001 0.000 0.749 107 L CB -1.105 40.935 42.059 -0.033 0.000 0.901 107 L HN 0.386 nan 8.230 nan 0.000 0.433 108 D N -0.290 120.086 120.400 -0.040 0.000 2.084 108 D HA -0.165 4.475 4.640 0.000 0.000 0.196 108 D C 1.718 177.976 176.300 -0.071 0.000 0.985 108 D CA 1.608 55.582 54.000 -0.043 0.000 0.826 108 D CB -0.171 40.620 40.800 -0.014 0.000 0.978 108 D HN 0.433 nan 8.370 nan 0.000 0.456 109 D N 0.588 120.950 120.400 -0.064 0.000 2.117 109 D HA -0.068 4.572 4.640 0.000 0.000 0.198 109 D C 1.778 178.009 176.300 -0.115 0.000 0.982 109 D CA 0.763 54.721 54.000 -0.070 0.000 0.828 109 D CB -0.026 40.748 40.800 -0.043 0.000 0.967 109 D HN 0.198 nan 8.370 nan 0.000 0.464 110 R N -0.843 119.551 120.500 -0.175 0.000 2.334 110 R HA 0.192 4.532 4.340 0.000 0.000 0.216 110 R C 1.276 177.238 176.300 -0.563 0.000 0.905 110 R CA -0.100 55.825 56.100 -0.292 0.000 1.064 110 R CB 0.620 30.792 30.300 -0.212 0.000 1.046 110 R HN 0.178 nan 8.270 nan 0.000 0.508 111 C N -1.259 117.757 119.300 -0.473 0.000 3.003 111 C HA 0.252 4.712 4.460 0.000 0.000 0.499 111 C C 1.884 176.745 174.990 -0.215 0.000 1.327 111 C CA -0.195 58.548 59.018 -0.459 0.000 2.544 111 C CB -0.262 27.122 27.740 -0.594 0.000 3.143 111 C HN 0.343 nan 8.230 nan 0.000 0.510 112 L N 1.655 122.790 121.223 -0.147 0.000 2.109 112 L HA 0.089 4.429 4.340 0.000 0.000 0.207 112 L C 0.262 177.090 176.870 -0.070 0.000 1.086 112 L CA 0.920 55.715 54.840 -0.075 0.000 0.760 112 L CB -0.818 41.220 42.059 -0.035 0.000 0.910 112 L HN 0.389 nan 8.230 nan 0.000 0.437 113 N N 0.291 118.944 118.700 -0.079 0.000 2.475 113 N HA 0.298 5.038 4.740 0.000 0.000 0.267 113 N C 0.889 176.353 175.510 -0.076 0.000 1.169 113 N CA 1.131 54.142 53.050 -0.064 0.000 0.947 113 N CB 1.024 39.477 38.487 -0.056 0.000 1.061 113 N HN 0.287 nan 8.380 nan 0.000 0.466 114 G N 1.386 110.147 108.800 -0.064 0.000 2.199 114 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 114 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 114 G C 0.812 175.646 174.900 -0.112 0.000 0.982 114 G CA 0.176 45.231 45.100 -0.075 0.000 0.632 114 G HN 0.516 nan 8.290 nan 0.000 0.529 115 L N -0.046 121.102 121.223 -0.125 0.000 2.056 115 L HA 0.053 4.393 4.340 0.000 0.000 0.207 115 L C 2.952 179.718 176.870 -0.174 0.000 1.078 115 L CA 2.133 56.845 54.840 -0.215 0.000 0.749 115 L CB -0.321 41.649 42.059 -0.148 0.000 0.901 115 L HN 0.445 nan 8.230 nan 0.000 0.433 116 R N -0.064 120.420 120.500 -0.027 0.000 2.081 116 R HA -0.222 4.118 4.340 0.000 0.000 0.235 116 R C 2.012 178.332 176.300 0.033 0.000 1.131 116 R CA 1.747 57.880 56.100 0.056 0.000 0.960 116 R CB 0.039 30.370 30.300 0.051 0.000 0.856 116 R HN 0.282 nan 8.270 nan 0.000 0.436 117 E N -0.406 119.786 120.200 -0.013 0.000 2.077 117 E HA -0.117 4.233 4.350 0.000 0.000 0.193 117 E C 1.944 178.529 176.600 -0.025 0.000 0.989 117 E CA 1.873 58.266 56.400 -0.012 0.000 0.800 117 E CB -0.461 29.224 29.700 -0.025 0.000 0.746 117 E HN 0.293 nan 8.360 nan 0.000 0.452 118 T N 0.200 114.697 114.554 -0.096 0.000 2.746 118 T HA -0.151 4.199 4.350 0.000 0.000 0.267 118 T C 1.334 175.989 174.700 -0.075 0.000 1.039 118 T CA 1.278 63.293 62.100 -0.142 0.000 1.142 118 T CB -0.375 68.322 68.868 -0.285 0.000 0.866 118 T HN 0.153 nan 8.240 nan 0.000 0.444 119 Y N 1.311 121.618 120.300 0.011 0.000 2.220 119 Y HA -0.011 4.539 4.550 0.000 0.000 0.291 119 Y C 2.705 178.614 175.900 0.015 0.000 1.129 119 Y CA 0.311 58.421 58.100 0.016 0.000 1.161 119 Y CB -0.876 37.595 38.460 0.019 0.000 0.997 119 Y HN 0.093 nan 8.280 nan 0.000 0.522 120 Q N 0.175 120.074 119.800 0.166 0.000 2.014 120 Q HA -0.203 4.137 4.340 0.000 0.000 0.207 120 Q C 2.581 178.624 176.000 0.071 0.000 0.993 120 Q CA 2.267 58.126 55.803 0.094 0.000 0.850 120 Q CB -0.853 27.921 28.738 0.061 0.000 0.916 120 Q HN 0.448 nan 8.270 nan 0.000 0.417 121 A N -0.404 122.448 122.820 0.054 0.000 1.972 121 A HA -0.123 4.197 4.320 0.000 0.000 0.219 121 A C 2.024 179.638 177.584 0.049 0.000 1.169 121 A CA 1.230 53.290 52.037 0.039 0.000 0.635 121 A CB -0.585 18.426 19.000 0.019 0.000 0.810 121 A HN 0.386 nan 8.150 nan 0.000 0.446 122 L N -1.747 119.520 121.223 0.075 0.000 2.240 122 L HA 0.137 4.477 4.340 0.000 0.000 0.211 122 L C 1.706 178.626 176.870 0.083 0.000 1.106 122 L CA 0.704 55.595 54.840 0.085 0.000 0.793 122 L CB -0.246 41.890 42.059 0.128 0.000 0.927 122 L HN 0.600 nan 8.230 nan 0.000 0.446 123 G N 0.271 109.123 108.800 0.088 0.000 2.140 123 G HA2 -0.215 3.745 3.960 0.000 0.000 0.211 123 G HA3 -0.215 3.745 3.960 0.000 0.000 0.211 123 G C 0.138 175.075 174.900 0.061 0.000 1.013 123 G CA 0.053 45.191 45.100 0.065 0.000 0.705 123 G HN 0.224 nan 8.290 nan 0.000 0.508 124 T N 2.975 117.581 114.554 0.086 0.000 2.771 124 T HA 0.521 4.871 4.350 0.000 0.000 0.291 124 T C -1.841 172.825 174.700 -0.057 0.000 0.954 124 T CA -0.823 61.286 62.100 0.015 0.000 1.045 124 T CB 2.022 70.899 68.868 0.015 0.000 0.917 124 T HN 0.187 nan 8.240 nan 0.000 0.484 125 P HA 0.085 nan 4.420 nan 0.000 0.263 125 P C 1.221 178.439 177.300 -0.137 0.000 1.345 125 P CA -0.027 63.033 63.100 -0.067 0.000 1.119 125 P CB 0.076 31.753 31.700 -0.038 0.000 1.363 126 G N 3.923 112.653 108.800 -0.115 0.000 2.469 126 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 126 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 126 G C 1.594 176.444 174.900 -0.084 0.000 1.136 126 G CA 1.030 46.052 45.100 -0.130 0.000 0.759 126 G HN 0.532 nan 8.290 nan 0.000 0.562 127 S N 0.172 115.844 115.700 -0.046 0.000 2.423 127 S HA -0.024 4.446 4.470 0.000 0.000 0.231 127 S C 2.361 176.936 174.600 -0.041 0.000 1.014 127 S CA 1.502 59.686 58.200 -0.028 0.000 0.965 127 S CB -0.216 62.976 63.200 -0.013 0.000 0.785 127 S HN 0.217 nan 8.310 nan 0.000 0.495 128 S N 1.286 116.950 115.700 -0.060 0.000 2.402 128 S HA 0.031 4.501 4.470 0.000 0.000 0.229 128 S C 1.884 176.439 174.600 -0.075 0.000 1.021 128 S CA 1.006 59.174 58.200 -0.054 0.000 0.974 128 S CB -0.435 62.741 63.200 -0.040 0.000 0.800 128 S HN 0.447 nan 8.310 nan 0.000 0.484 129 V N 2.059 121.899 119.914 -0.123 0.000 2.358 129 V HA -0.177 3.943 4.120 0.000 0.000 0.246 129 V C 2.655 178.724 176.094 -0.042 0.000 1.047 129 V CA 1.605 63.834 62.300 -0.118 0.000 1.035 129 V CB -1.227 30.464 31.823 -0.221 0.000 0.658 129 V HN 0.525 nan 8.190 nan 0.000 0.452 130 A N 0.006 122.810 122.820 -0.026 0.000 1.917 130 A HA -0.195 4.125 4.320 0.000 0.000 0.219 130 A C 2.402 179.981 177.584 -0.007 0.000 1.182 130 A CA 2.295 54.335 52.037 0.005 0.000 0.633 130 A CB -0.761 18.243 19.000 0.008 0.000 0.819 130 A HN 0.352 nan 8.150 nan 0.000 0.448 131 V N -0.223 119.674 119.914 -0.027 0.000 2.343 131 V HA -0.253 3.867 4.120 0.000 0.000 0.247 131 V C 3.051 179.112 176.094 -0.055 0.000 1.051 131 V CA 1.915 64.191 62.300 -0.040 0.000 1.036 131 V CB -1.345 30.451 31.823 -0.045 0.000 0.654 131 V HN 0.645 nan 8.190 nan 0.000 0.451 132 A N 0.179 122.961 122.820 -0.062 0.000 1.865 132 A HA -0.257 4.063 4.320 0.000 0.000 0.217 132 A C 2.283 179.843 177.584 -0.040 0.000 1.191 132 A CA 2.317 54.308 52.037 -0.077 0.000 0.623 132 A CB -0.623 18.331 19.000 -0.076 0.000 0.826 132 A HN 0.570 nan 8.150 nan 0.000 0.444 133 I N -0.914 119.661 120.570 0.008 0.000 2.394 133 I HA -0.286 3.884 4.170 0.000 0.000 0.251 133 I C 2.349 178.468 176.117 0.004 0.000 1.136 133 I CA 1.793 63.134 61.300 0.069 0.000 1.425 133 I CB -0.333 37.754 38.000 0.145 0.000 1.079 133 I HN 0.445 nan 8.210 nan 0.000 0.425 134 Q N 0.787 120.572 119.800 -0.025 0.000 2.096 134 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 134 Q C 2.198 178.112 176.000 -0.142 0.000 0.982 134 Q CA 2.072 57.832 55.803 -0.072 0.000 0.850 134 Q CB -0.121 28.587 28.738 -0.049 0.000 0.901 134 Q HN 0.435 nan 8.270 nan 0.000 0.422 135 K N 0.518 120.848 120.400 -0.117 0.000 2.002 135 K HA -0.115 4.205 4.320 0.000 0.000 0.209 135 K C 1.978 178.476 176.600 -0.170 0.000 1.048 135 K CA 1.461 57.671 56.287 -0.128 0.000 0.930 135 K CB 0.016 32.451 32.500 -0.108 0.000 0.714 135 K HN 0.128 nan 8.250 nan 0.000 0.438 136 M N 0.718 120.220 119.600 -0.162 0.000 2.213 136 M HA -0.194 4.286 4.480 0.000 0.000 0.263 136 M C 2.197 178.217 176.300 -0.467 0.000 1.062 136 M CA 1.357 56.551 55.300 -0.176 0.000 1.105 136 M CB -0.258 32.335 32.600 -0.011 0.000 1.385 136 M HN 0.085 nan 8.290 nan 0.000 0.417 137 K N 1.067 120.997 120.400 -0.783 0.000 1.991 137 K HA -0.219 4.101 4.320 0.000 0.000 0.212 137 K C 1.307 177.540 176.600 -0.610 0.000 1.049 137 K CA 2.154 57.654 56.287 -1.312 0.000 0.932 137 K CB -0.358 31.637 32.500 -0.841 0.000 0.717 137 K HN 0.244 nan 8.250 nan 0.000 0.441 138 D N 0.188 120.381 120.400 -0.345 0.000 2.123 138 D HA -0.153 4.487 4.640 0.000 0.000 0.196 138 D C 1.773 177.978 176.300 -0.157 0.000 0.992 138 D CA 1.580 55.461 54.000 -0.198 0.000 0.833 138 D CB -0.257 40.460 40.800 -0.138 0.000 0.954 138 D HN 0.379 nan 8.370 nan 0.000 0.455 139 A N 0.883 123.608 122.820 -0.158 0.000 1.873 139 A HA 0.035 4.355 4.320 0.000 0.000 0.215 139 A C 2.311 179.847 177.584 -0.079 0.000 1.186 139 A CA 2.123 54.101 52.037 -0.098 0.000 0.616 139 A CB -0.821 18.130 19.000 -0.081 0.000 0.823 139 A HN 0.224 nan 8.150 nan 0.000 0.442 140 A N 0.162 122.915 122.820 -0.111 0.000 1.865 140 A HA -0.162 4.158 4.320 0.000 0.000 0.217 140 A C 2.135 179.724 177.584 0.008 0.000 1.191 140 A CA 1.754 53.783 52.037 -0.014 0.000 0.623 140 A CB -0.714 18.322 19.000 0.061 0.000 0.826 140 A HN 0.499 nan 8.150 nan 0.000 0.444 141 I N -0.370 120.175 120.570 -0.042 0.000 2.286 141 I HA -0.260 3.910 4.170 0.000 0.000 0.248 141 I C 2.958 179.069 176.117 -0.009 0.000 1.115 141 I CA 0.928 62.225 61.300 -0.004 0.000 1.392 141 I CB -0.337 37.646 38.000 -0.029 0.000 1.065 141 I HN 0.373 nan 8.210 nan 0.000 0.418 142 A N 0.999 123.800 122.820 -0.032 0.000 1.908 142 A HA -0.189 4.131 4.320 0.000 0.000 0.218 142 A C 2.284 179.863 177.584 -0.008 0.000 1.181 142 A CA 1.630 53.653 52.037 -0.022 0.000 0.627 142 A CB -0.781 18.199 19.000 -0.033 0.000 0.818 142 A HN 0.412 nan 8.150 nan 0.000 0.445 143 I N -0.745 119.824 120.570 -0.003 0.000 2.500 143 I HA -0.168 4.002 4.170 0.000 0.000 0.252 143 I C 2.884 179.013 176.117 0.019 0.000 1.142 143 I CA 0.706 62.010 61.300 0.008 0.000 1.451 143 I CB -0.263 37.743 38.000 0.010 0.000 1.093 143 I HN 0.369 nan 8.210 nan 0.000 0.430 144 A N 1.974 124.811 122.820 0.029 0.000 1.841 144 A HA -0.206 4.114 4.320 0.000 0.000 0.214 144 A C 1.409 179.011 177.584 0.029 0.000 1.195 144 A CA 1.985 54.045 52.037 0.040 0.000 0.611 144 A CB -0.968 18.069 19.000 0.061 0.000 0.835 144 A HN 0.638 nan 8.150 nan 0.000 0.443 145 N N 0.022 118.736 118.700 0.023 0.000 2.920 145 N HA 0.313 5.053 4.740 0.000 0.000 0.310 145 N C -0.998 174.518 175.510 0.011 0.000 1.384 145 N CA -0.069 52.991 53.050 0.017 0.000 1.083 145 N CB 0.100 38.597 38.487 0.017 0.000 1.389 145 N HN 0.314 nan 8.380 nan 0.000 0.521 146 D N 0.975 121.382 120.400 0.010 0.000 2.313 146 D HA 0.177 4.817 4.640 0.000 0.000 0.239 146 D C -1.060 175.245 176.300 0.008 0.000 1.142 146 D CA -2.344 51.660 54.000 0.006 0.000 0.847 146 D CB 1.219 42.022 40.800 0.005 0.000 1.082 146 D HN 0.180 nan 8.370 nan 0.000 0.480 147 P HA -0.129 nan 4.420 nan 0.000 0.223 147 P C -0.445 176.859 177.300 0.007 0.000 1.144 147 P CA 0.403 63.507 63.100 0.007 0.000 0.783 147 P CB 0.142 31.845 31.700 0.005 0.000 0.771 148 N N -0.115 118.589 118.700 0.006 0.000 2.520 148 N HA 0.377 5.117 4.740 0.000 0.000 0.273 148 N C 1.299 176.813 175.510 0.007 0.000 1.155 148 N CA 1.209 54.263 53.050 0.006 0.000 0.967 148 N CB 0.041 38.531 38.487 0.004 0.000 1.092 148 N HN 0.075 nan 8.380 nan 0.000 0.457 149 G N 0.737 109.541 108.800 0.007 0.000 2.157 149 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 149 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 149 G C -0.002 174.903 174.900 0.009 0.000 0.979 149 G CA 0.583 45.688 45.100 0.008 0.000 0.650 149 G HN 0.688 nan 8.290 nan 0.000 0.529 150 I N -4.029 116.547 120.570 0.010 0.000 3.093 150 I HA 0.611 4.781 4.170 0.000 0.000 0.308 150 I C 0.056 176.180 176.117 0.011 0.000 1.303 150 I CA -1.131 60.176 61.300 0.011 0.000 0.975 150 I CB 1.181 39.189 38.000 0.014 0.000 1.286 150 I HN -0.076 nan 8.210 nan 0.000 0.459 151 T N 4.418 118.979 114.554 0.012 0.000 2.871 151 T HA 0.178 4.528 4.350 0.000 0.000 0.296 151 T C -1.994 172.713 174.700 0.012 0.000 0.998 151 T CA -0.138 61.968 62.100 0.011 0.000 1.162 151 T CB -0.441 68.435 68.868 0.012 0.000 0.947 151 T HN 0.503 nan 8.240 nan 0.000 0.536 152 P HA 0.532 nan 4.420 nan 0.000 0.272 152 P C 0.038 177.345 177.300 0.011 0.000 1.223 152 P CA -0.277 62.829 63.100 0.010 0.000 0.784 152 P CB 1.012 32.717 31.700 0.008 0.000 0.923 153 G N 0.597 109.404 108.800 0.011 0.000 2.321 153 G HA2 0.204 4.164 3.960 0.000 0.000 0.298 153 G HA3 0.204 4.164 3.960 0.000 0.000 0.298 153 G C -2.127 172.780 174.900 0.012 0.000 1.385 153 G CA -0.774 44.333 45.100 0.012 0.000 0.856 153 G HN 0.601 nan 8.290 nan 0.000 0.584 154 D N -1.216 119.191 120.400 0.012 0.000 2.249 154 D HA 0.553 5.193 4.640 0.000 0.000 0.246 154 D C 0.665 176.974 176.300 0.014 0.000 1.114 154 D CA -0.274 53.733 54.000 0.012 0.000 0.854 154 D CB 1.040 41.846 40.800 0.009 0.000 1.132 154 D HN 0.389 nan 8.370 nan 0.000 0.461 155 C N 2.546 121.855 119.300 0.015 0.000 3.385 155 C HA 0.088 4.548 4.460 0.000 0.000 0.288 155 C C 2.265 177.264 174.990 0.016 0.000 1.429 155 C CA 0.207 59.236 59.018 0.019 0.000 1.778 155 C CB -1.361 26.393 27.740 0.023 0.000 2.503 155 C HN 0.815 nan 8.230 nan 0.000 0.646 156 S N 2.190 117.896 115.700 0.011 0.000 2.380 156 S HA -0.221 4.249 4.470 0.000 0.000 0.229 156 S C 1.998 176.600 174.600 0.004 0.000 1.043 156 S CA 1.742 59.946 58.200 0.006 0.000 1.038 156 S CB -0.479 62.723 63.200 0.003 0.000 0.872 156 S HN 0.652 nan 8.310 nan 0.000 0.456 157 A N 1.799 124.620 122.820 0.003 0.000 1.902 157 A HA 0.157 4.477 4.320 0.000 0.000 0.217 157 A C 2.319 179.902 177.584 -0.003 0.000 1.181 157 A CA 1.328 53.363 52.037 -0.004 0.000 0.623 157 A CB -0.835 18.163 19.000 -0.003 0.000 0.818 157 A HN 0.531 nan 8.150 nan 0.000 0.443 158 L N -1.019 120.211 121.223 0.012 0.000 2.046 158 L HA -0.180 4.160 4.340 0.000 0.000 0.208 158 L C 2.556 179.443 176.870 0.029 0.000 1.077 158 L CA 1.481 56.337 54.840 0.025 0.000 0.747 158 L CB -0.346 41.737 42.059 0.040 0.000 0.896 158 L HN 0.334 nan 8.230 nan 0.000 0.432 159 M N -0.324 119.293 119.600 0.028 0.000 2.117 159 M HA -0.165 4.315 4.480 0.000 0.000 0.262 159 M C 2.567 178.879 176.300 0.021 0.000 1.065 159 M CA 2.004 57.325 55.300 0.036 0.000 1.114 159 M CB -1.411 31.204 32.600 0.025 0.000 1.361 159 M HN 0.374 nan 8.290 nan 0.000 0.408 160 S N -0.421 115.277 115.700 -0.004 0.000 2.383 160 S HA -0.164 4.306 4.470 0.000 0.000 0.227 160 S C 1.844 176.403 174.600 -0.068 0.000 1.026 160 S CA 1.381 59.566 58.200 -0.025 0.000 0.981 160 S CB -0.561 62.622 63.200 -0.028 0.000 0.818 160 S HN 0.586 nan 8.310 nan 0.000 0.472 161 E N 1.402 121.548 120.200 -0.090 0.000 2.047 161 E HA -0.090 4.260 4.350 0.000 0.000 0.191 161 E C 1.995 178.406 176.600 -0.315 0.000 0.987 161 E CA 1.163 57.432 56.400 -0.219 0.000 0.799 161 E CB -0.261 29.352 29.700 -0.144 0.000 0.752 161 E HN 0.609 nan 8.360 nan 0.000 0.449 162 I N 1.122 121.659 120.570 -0.054 0.000 2.264 162 I HA -0.274 3.896 4.170 0.000 0.000 0.248 162 I C 2.578 178.815 176.117 0.201 0.000 1.111 162 I CA 1.039 62.415 61.300 0.127 0.000 1.382 162 I CB -0.352 37.775 38.000 0.212 0.000 1.060 162 I HN 0.187 nan 8.210 nan 0.000 0.418 163 A N 0.926 123.821 122.820 0.125 0.000 1.933 163 A HA -0.095 4.225 4.320 0.000 0.000 0.218 163 A C 2.439 180.083 177.584 0.100 0.000 1.175 163 A CA 1.721 53.856 52.037 0.162 0.000 0.628 163 A CB -1.318 17.714 19.000 0.052 0.000 0.814 163 A HN 0.457 nan 8.150 nan 0.000 0.444 164 G N -0.928 107.821 108.800 -0.085 0.000 2.459 164 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 164 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 164 G C 1.406 176.256 174.900 -0.082 0.000 1.183 164 G CA 1.315 46.323 45.100 -0.152 0.000 0.776 164 G HN 0.534 nan 8.290 nan 0.000 0.552 165 Y N 0.064 120.372 120.300 0.014 0.000 2.207 165 Y HA -0.007 4.543 4.550 0.000 0.000 0.287 165 Y C 2.527 178.391 175.900 -0.061 0.000 1.156 165 Y CA 0.584 58.645 58.100 -0.065 0.000 1.182 165 Y CB -0.923 37.437 38.460 -0.168 0.000 0.979 165 Y HN 0.170 nan 8.280 nan 0.000 0.521 166 F N 0.501 120.538 119.950 0.146 0.000 2.084 166 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 166 F C 2.121 177.954 175.800 0.055 0.000 1.111 166 F CA 1.637 59.688 58.000 0.086 0.000 1.224 166 F CB -0.646 38.385 39.000 0.053 0.000 0.991 166 F HN 0.010 nan 8.300 nan 0.000 0.471 167 D N -0.378 120.162 120.400 0.233 0.000 2.144 167 D HA -0.170 4.470 4.640 0.000 0.000 0.199 167 D C 2.305 178.665 176.300 0.100 0.000 0.984 167 D CA 0.893 54.968 54.000 0.126 0.000 0.834 167 D CB -0.437 40.407 40.800 0.073 0.000 0.955 167 D HN 0.192 nan 8.370 nan 0.000 0.465 168 R N 0.499 121.059 120.500 0.100 0.000 2.081 168 R HA -0.095 4.245 4.340 0.000 0.000 0.235 168 R C 2.070 178.419 176.300 0.082 0.000 1.131 168 R CA 1.429 57.579 56.100 0.083 0.000 0.960 168 R CB -0.057 30.304 30.300 0.101 0.000 0.856 168 R HN 0.123 nan 8.270 nan 0.000 0.436 169 A N 0.507 123.386 122.820 0.098 0.000 1.872 169 A HA -0.015 4.305 4.320 0.000 0.000 0.214 169 A C 2.327 179.969 177.584 0.097 0.000 1.187 169 A CA 1.365 53.455 52.037 0.089 0.000 0.614 169 A CB -0.721 18.334 19.000 0.092 0.000 0.826 169 A HN 0.494 nan 8.150 nan 0.000 0.442 170 A N 0.066 122.952 122.820 0.110 0.000 1.908 170 A HA 0.081 4.401 4.320 0.000 0.000 0.218 170 A C 2.445 180.069 177.584 0.067 0.000 1.181 170 A CA 2.242 54.332 52.037 0.088 0.000 0.627 170 A CB -0.998 18.052 19.000 0.083 0.000 0.818 170 A HN 1.123 nan 8.150 nan 0.000 0.445 171 A N -0.670 122.187 122.820 0.062 0.000 2.067 171 A HA 0.305 4.625 4.320 0.000 0.000 0.219 171 A C 2.202 179.815 177.584 0.049 0.000 1.158 171 A CA 1.536 53.601 52.037 0.048 0.000 0.661 171 A CB -0.643 18.382 19.000 0.041 0.000 0.801 171 A HN 1.065 nan 8.150 nan 0.000 0.452 172 A N -0.530 122.325 122.820 0.057 0.000 2.238 172 A HA 0.299 4.619 4.320 0.000 0.000 0.208 172 A C 1.737 179.366 177.584 0.075 0.000 1.177 172 A CA 1.434 53.503 52.037 0.054 0.000 0.804 172 A CB -0.407 18.621 19.000 0.046 0.000 0.823 172 A HN 1.097 nan 8.150 nan 0.000 0.482 173 V N -4.909 115.061 119.914 0.093 0.000 3.350 173 V HA 0.572 4.692 4.120 0.000 0.000 0.246 173 V C 1.258 177.404 176.094 0.086 0.000 1.363 173 V CA 0.219 62.600 62.300 0.135 0.000 1.162 173 V CB -1.081 30.866 31.823 0.206 0.000 0.947 173 V HN 0.425 nan 8.190 nan 0.000 0.454 174 A N 0.000 122.853 122.820 0.056 0.000 2.254 174 A HA 0.000 4.320 4.320 0.000 0.000 0.244 174 A CA 0.000 52.056 52.037 0.032 0.000 0.836 174 A CB 0.000 19.016 19.000 0.026 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486