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 2yvh_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKKEXILRTA IDYIGEYSLE TLSYDSLAEA TGLSKSGLIY HFPSRHALLL DATA SEQUENCE GXHELLADDW DKELRDITRD PEDPLERLRA VVVTLAENVS RPELLLLIDA DATA SEQUENCE PSHPDFLNAW RTVNHQWIPD TDDLENDAHK RAVYLVQLAA DGLFVHDYIH DATA SEQUENCE DDVLSKSKRQ AXLETILELI P 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.582 174.600 -0.029 0.000 1.055 4 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 5 K N 1.519 121.880 120.400 -0.065 0.000 2.147 5 K HA -0.030 4.291 4.320 0.001 0.000 0.205 5 K C 1.813 178.291 176.600 -0.202 0.000 1.049 5 K CA 1.335 57.538 56.287 -0.140 0.000 0.936 5 K CB -0.215 32.184 32.500 -0.168 0.000 0.722 5 K HN 0.553 nan 8.250 nan 0.000 0.446 6 K N 1.332 121.603 120.400 -0.215 0.000 2.001 6 K HA -0.165 4.155 4.320 0.001 0.000 0.214 6 K C 1.238 177.941 176.600 0.171 0.000 1.050 6 K CA 1.177 57.450 56.287 -0.023 0.000 0.934 6 K CB -0.128 32.330 32.500 -0.070 0.000 0.718 6 K HN 0.232 nan 8.250 nan 0.000 0.443 10 L N 1.187 122.382 121.223 -0.046 0.000 2.079 10 L HA -0.184 4.157 4.340 0.001 0.000 0.210 10 L C 2.566 179.390 176.870 -0.077 0.000 1.081 10 L CA 1.745 56.506 54.840 -0.133 0.000 0.752 10 L CB -0.537 41.459 42.059 -0.106 0.000 0.896 10 L HN 0.256 nan 8.230 nan 0.000 0.433 11 R N -0.384 120.096 120.500 -0.033 0.000 2.090 11 R HA -0.090 4.251 4.340 0.001 0.000 0.228 11 R C 2.297 178.592 176.300 -0.009 0.000 1.110 11 R CA 1.681 57.769 56.100 -0.020 0.000 0.973 11 R CB -0.446 29.849 30.300 -0.008 0.000 0.869 11 R HN 0.236 nan 8.270 nan 0.000 0.440 12 T N -0.215 114.339 114.554 0.000 0.000 2.904 12 T HA -0.019 4.332 4.350 0.001 0.000 0.267 12 T C 1.719 176.443 174.700 0.040 0.000 1.059 12 T CA 1.114 63.229 62.100 0.026 0.000 1.137 12 T CB -0.143 68.742 68.868 0.029 0.000 0.879 12 T HN 0.346 nan 8.240 nan 0.000 0.467 13 A N 0.909 123.721 122.820 -0.012 0.000 1.968 13 A HA 0.125 4.446 4.320 0.001 0.000 0.217 13 A C 2.206 179.798 177.584 0.015 0.000 1.169 13 A CA 0.744 52.768 52.037 -0.021 0.000 0.638 13 A CB -0.604 18.318 19.000 -0.131 0.000 0.812 13 A HN 0.469 nan 8.150 nan 0.000 0.446 14 I N 0.079 120.635 120.570 -0.023 0.000 2.179 14 I HA -0.232 3.938 4.170 0.001 0.000 0.242 14 I C 1.785 177.898 176.117 -0.008 0.000 1.088 14 I CA 1.564 62.844 61.300 -0.032 0.000 1.357 14 I CB -0.249 37.722 38.000 -0.049 0.000 1.051 14 I HN 0.295 nan 8.210 nan 0.000 0.409 15 D N -0.419 119.988 120.400 0.011 0.000 2.178 15 D HA -0.216 4.424 4.640 0.001 0.000 0.202 15 D C 1.903 178.223 176.300 0.033 0.000 0.974 15 D CA 1.178 55.181 54.000 0.005 0.000 0.841 15 D CB -0.148 40.656 40.800 0.006 0.000 0.953 15 D HN 0.388 nan 8.370 nan 0.000 0.478 16 Y N 2.379 122.679 120.300 0.000 0.000 2.114 16 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 16 Y C 2.344 178.283 175.900 0.065 0.000 1.143 16 Y CA 1.561 59.708 58.100 0.079 0.000 1.135 16 Y CB -0.309 38.205 38.460 0.090 0.000 0.980 16 Y HN -0.034 nan 8.280 nan 0.000 0.499 17 I N -1.807 118.844 120.570 0.134 0.000 2.676 17 I HA 0.051 4.221 4.170 0.001 0.000 0.259 17 I C 2.223 178.274 176.117 -0.110 0.000 1.194 17 I CA 1.429 62.750 61.300 0.034 0.000 1.473 17 I CB -0.980 37.048 38.000 0.047 0.000 1.096 17 I HN 0.215 nan 8.210 nan 0.000 0.443 18 G N 0.971 109.689 108.800 -0.136 0.000 2.422 18 G HA2 -0.231 3.729 3.960 0.001 0.000 0.218 18 G HA3 -0.231 3.729 3.960 0.001 0.000 0.218 18 G C 1.569 176.315 174.900 -0.257 0.000 1.140 18 G CA 0.910 45.896 45.100 -0.191 0.000 0.775 18 G HN 0.570 nan 8.290 nan 0.000 0.545 19 E N -1.674 118.307 120.200 -0.365 0.000 2.140 19 E HA 0.149 4.500 4.350 0.001 0.000 0.191 19 E C 1.130 177.249 176.600 -0.802 0.000 0.973 19 E CA 0.273 56.301 56.400 -0.619 0.000 0.829 19 E CB 0.184 29.383 29.700 -0.835 0.000 0.781 19 E HN 0.609 nan 8.360 nan 0.000 0.466 20 Y N -0.785 119.293 120.300 -0.370 0.000 2.710 20 Y HA 0.329 4.880 4.550 0.001 0.000 0.117 20 Y C 0.650 176.434 175.900 -0.194 0.000 0.875 20 Y CA -0.101 57.804 58.100 -0.325 0.000 1.795 20 Y CB 0.256 38.395 38.460 -0.535 0.000 1.154 20 Y HN -0.063 nan 8.280 nan 0.000 0.308 21 S N -1.437 114.308 115.700 0.074 0.000 2.643 21 S HA 0.300 4.771 4.470 0.001 0.000 0.270 21 S C -0.233 174.427 174.600 0.099 0.000 1.166 21 S CA -0.743 57.486 58.200 0.048 0.000 0.815 21 S CB 0.788 64.012 63.200 0.040 0.000 1.139 21 S HN 0.336 nan 8.310 nan 0.000 0.472 22 L N 1.417 122.669 121.223 0.048 0.000 2.141 22 L HA -0.028 4.313 4.340 0.001 0.000 0.209 22 L C 2.876 179.777 176.870 0.052 0.000 1.094 22 L CA 1.916 56.781 54.840 0.041 0.000 0.763 22 L CB -0.524 41.536 42.059 0.003 0.000 0.908 22 L HN 0.972 nan 8.230 nan 0.000 0.437 23 E N -0.278 119.954 120.200 0.052 0.000 2.204 23 E HA -0.226 4.125 4.350 0.001 0.000 0.195 23 E C 1.573 178.201 176.600 0.047 0.000 0.990 23 E CA 1.772 58.197 56.400 0.042 0.000 0.821 23 E CB -0.306 29.415 29.700 0.035 0.000 0.750 23 E HN 0.524 nan 8.360 nan 0.000 0.477 24 T N -1.039 113.571 114.554 0.093 0.000 3.069 24 T HA 0.178 4.528 4.350 0.001 0.000 0.252 24 T C 0.565 175.338 174.700 0.121 0.000 1.053 24 T CA -0.531 61.629 62.100 0.100 0.000 0.964 24 T CB 0.002 68.927 68.868 0.095 0.000 1.005 24 T HN 0.077 nan 8.240 nan 0.000 0.532 25 L N 4.133 125.429 121.223 0.120 0.000 2.456 25 L HA 0.477 4.818 4.340 0.001 0.000 0.277 25 L C -0.021 176.739 176.870 -0.184 0.000 1.124 25 L CA 0.072 54.847 54.840 -0.108 0.000 0.880 25 L CB -0.124 41.913 42.059 -0.037 0.000 1.192 25 L HN 0.452 nan 8.230 nan 0.000 0.463 26 S N 2.685 118.238 115.700 -0.246 0.000 2.599 26 S HA 0.413 4.884 4.470 0.001 0.000 0.287 26 S C 0.826 175.337 174.600 -0.148 0.000 1.105 26 S CA -0.737 57.359 58.200 -0.174 0.000 0.899 26 S CB 0.689 63.841 63.200 -0.080 0.000 1.100 26 S HN 0.452 nan 8.310 nan 0.000 0.482 27 Y N 1.145 121.401 120.300 -0.072 0.000 2.102 27 Y HA -0.190 4.360 4.550 0.001 0.000 0.280 27 Y C 2.442 178.305 175.900 -0.062 0.000 1.178 27 Y CA 2.145 60.215 58.100 -0.049 0.000 1.146 27 Y CB -0.456 38.000 38.460 -0.007 0.000 0.968 27 Y HN 0.841 nan 8.280 nan 0.000 0.504 28 D N -0.684 119.779 120.400 0.105 0.000 2.117 28 D HA -0.141 4.500 4.640 0.001 0.000 0.198 28 D C 2.235 178.517 176.300 -0.031 0.000 0.982 28 D CA 1.644 55.663 54.000 0.033 0.000 0.828 28 D CB -0.048 40.765 40.800 0.021 0.000 0.967 28 D HN 0.456 nan 8.370 nan 0.000 0.464 29 S N 0.074 115.710 115.700 -0.108 0.000 2.406 29 S HA -0.126 4.344 4.470 0.001 0.000 0.228 29 S C 2.076 176.509 174.600 -0.278 0.000 1.020 29 S CA 0.311 58.388 58.200 -0.206 0.000 0.965 29 S CB -0.323 62.690 63.200 -0.312 0.000 0.798 29 S HN 0.220 nan 8.310 nan 0.000 0.488 30 L N 1.652 122.717 121.223 -0.263 0.000 2.217 30 L HA 0.344 4.684 4.340 0.001 0.000 0.211 30 L C 2.486 179.335 176.870 -0.036 0.000 1.107 30 L CA 1.206 55.938 54.840 -0.180 0.000 0.783 30 L CB -1.026 40.942 42.059 -0.151 0.000 0.919 30 L HN 0.368 nan 8.230 nan 0.000 0.442 31 A N -0.801 122.021 122.820 0.003 0.000 1.872 31 A HA -0.196 4.124 4.320 0.001 0.000 0.214 31 A C 2.206 179.802 177.584 0.021 0.000 1.187 31 A CA 1.398 53.455 52.037 0.033 0.000 0.614 31 A CB -0.647 18.378 19.000 0.042 0.000 0.826 31 A HN 0.521 nan 8.150 nan 0.000 0.442 32 E N -0.198 120.006 120.200 0.006 0.000 2.045 32 E HA -0.258 4.093 4.350 0.001 0.000 0.212 32 E C 2.154 178.772 176.600 0.031 0.000 1.039 32 E CA 1.625 58.034 56.400 0.016 0.000 0.860 32 E CB -0.330 29.377 29.700 0.011 0.000 0.776 32 E HN 0.523 nan 8.360 nan 0.000 0.467 33 A N -0.233 122.607 122.820 0.032 0.000 2.084 33 A HA -0.205 4.115 4.320 0.001 0.000 0.221 33 A C 2.225 179.840 177.584 0.050 0.000 1.161 33 A CA 2.399 54.474 52.037 0.063 0.000 0.653 33 A CB -0.789 18.274 19.000 0.106 0.000 0.802 33 A HN 0.554 nan 8.150 nan 0.000 0.457 34 T N -5.676 108.902 114.554 0.039 0.000 3.037 34 T HA 0.429 4.779 4.350 0.001 0.000 0.251 34 T C 1.589 176.316 174.700 0.045 0.000 1.079 34 T CA 1.012 63.139 62.100 0.045 0.000 1.067 34 T CB 0.401 69.302 68.868 0.055 0.000 0.948 34 T HN 1.614 nan 8.240 nan 0.000 0.496 35 G N 1.615 110.440 108.800 0.042 0.000 2.299 35 G HA2 -0.227 3.733 3.960 0.001 0.000 0.237 35 G HA3 -0.227 3.733 3.960 0.001 0.000 0.237 35 G C 0.099 175.025 174.900 0.042 0.000 1.027 35 G CA 0.095 45.218 45.100 0.038 0.000 0.619 35 G HN 0.600 nan 8.290 nan 0.000 0.513 36 L N 1.973 123.229 121.223 0.056 0.000 2.479 36 L HA 0.427 4.768 4.340 0.001 0.000 0.270 36 L C 1.627 178.528 176.870 0.052 0.000 1.236 36 L CA 0.411 55.290 54.840 0.066 0.000 0.823 36 L CB 0.574 42.697 42.059 0.106 0.000 1.098 36 L HN 0.584 nan 8.230 nan 0.000 0.500 37 S N 0.306 116.032 115.700 0.043 0.000 2.617 37 S HA 0.115 4.585 4.470 0.001 0.000 0.269 37 S C 0.852 175.468 174.600 0.025 0.000 1.292 37 S CA -0.691 57.524 58.200 0.025 0.000 1.010 37 S CB 1.491 64.697 63.200 0.010 0.000 0.944 37 S HN 0.678 nan 8.310 nan 0.000 0.536 38 K N 1.158 121.563 120.400 0.010 0.000 2.097 38 K HA -0.221 4.099 4.320 0.001 0.000 0.214 38 K C 1.976 178.527 176.600 -0.081 0.000 1.052 38 K CA 2.299 58.576 56.287 -0.017 0.000 0.932 38 K CB -0.605 31.883 32.500 -0.020 0.000 0.716 38 K HN 0.763 nan 8.250 nan 0.000 0.455 39 S N -0.723 114.940 115.700 -0.062 0.000 2.446 39 S HA 0.033 4.504 4.470 0.001 0.000 0.225 39 S C 2.005 176.587 174.600 -0.029 0.000 1.016 39 S CA 0.504 58.657 58.200 -0.078 0.000 0.943 39 S CB -0.006 63.158 63.200 -0.060 0.000 0.786 39 S HN 0.552 nan 8.310 nan 0.000 0.508 40 G N 2.510 111.315 108.800 0.008 0.000 2.446 40 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 40 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 40 G C 1.311 176.294 174.900 0.140 0.000 1.168 40 G CA 0.829 45.963 45.100 0.058 0.000 0.771 40 G HN 0.381 nan 8.290 nan 0.000 0.551 41 L N 0.285 121.592 121.223 0.140 0.000 2.046 41 L HA 0.110 4.451 4.340 0.001 0.000 0.208 41 L C 2.719 179.686 176.870 0.161 0.000 1.077 41 L CA 1.151 56.132 54.840 0.235 0.000 0.747 41 L CB -0.430 41.758 42.059 0.216 0.000 0.896 41 L HN 0.218 nan 8.230 nan 0.000 0.432 42 I N -2.334 118.181 120.570 -0.091 0.000 2.439 42 I HA -0.323 3.848 4.170 0.001 0.000 0.251 42 I C 2.278 178.352 176.117 -0.072 0.000 1.139 42 I CA 0.897 62.080 61.300 -0.196 0.000 1.438 42 I CB -0.311 37.451 38.000 -0.396 0.000 1.085 42 I HN 0.279 nan 8.210 nan 0.000 0.427 43 Y N 1.055 121.267 120.300 -0.146 0.000 2.102 43 Y HA -0.407 4.144 4.550 0.001 0.000 0.280 43 Y C 2.703 178.452 175.900 -0.252 0.000 1.178 43 Y CA 2.041 60.009 58.100 -0.221 0.000 1.146 43 Y CB -0.276 37.988 38.460 -0.326 0.000 0.968 43 Y HN 0.223 nan 8.280 nan 0.000 0.504 44 H N -1.345 117.549 119.070 -0.293 0.000 2.363 44 H HA 0.021 4.577 4.556 0.001 0.000 0.301 44 H C -0.263 174.575 175.328 -0.817 0.000 1.074 44 H CA 1.291 57.006 56.048 -0.556 0.000 1.354 44 H CB -0.334 29.245 29.762 -0.305 0.000 1.397 44 H HN 0.238 nan 8.280 nan 0.000 0.516 45 F N 0.549 120.557 119.950 0.097 0.000 2.532 45 F HA 0.287 4.815 4.527 0.001 0.000 0.365 45 F C -1.782 174.097 175.800 0.131 0.000 1.112 45 F CA -2.328 55.736 58.000 0.106 0.000 1.082 45 F CB 1.772 40.863 39.000 0.153 0.000 1.319 45 F HN -0.112 nan 8.300 nan 0.000 0.457 46 P HA -0.039 nan 4.420 nan 0.000 0.230 46 P C -0.020 177.384 177.300 0.174 0.000 1.158 46 P CA 0.869 64.017 63.100 0.080 0.000 0.769 46 P CB 0.306 32.010 31.700 0.008 0.000 0.807 47 S N -2.876 112.987 115.700 0.271 0.000 2.579 47 S HA 0.436 4.907 4.470 0.001 0.000 0.272 47 S C 0.783 175.555 174.600 0.287 0.000 1.141 47 S CA -0.936 57.439 58.200 0.291 0.000 0.843 47 S CB 2.019 65.338 63.200 0.198 0.000 1.122 47 S HN -0.193 nan 8.310 nan 0.000 0.468 48 R N 0.203 120.808 120.500 0.175 0.000 2.083 48 R HA -0.186 4.154 4.340 0.001 0.000 0.237 48 R C 2.143 178.483 176.300 0.067 0.000 1.137 48 R CA 2.322 58.405 56.100 -0.028 0.000 0.951 48 R CB -0.956 29.304 30.300 -0.067 0.000 0.851 48 R HN 0.928 nan 8.270 nan 0.000 0.434 49 H N -0.046 119.062 119.070 0.063 0.000 2.321 49 H HA -0.163 4.393 4.556 0.001 0.000 0.295 49 H C 1.707 177.123 175.328 0.147 0.000 1.102 49 H CA 2.488 58.597 56.048 0.101 0.000 1.266 49 H CB -0.309 29.441 29.762 -0.020 0.000 1.363 49 H HN 0.382 nan 8.280 nan 0.000 0.492 50 A N 0.227 123.114 122.820 0.112 0.000 1.933 50 A HA -0.113 4.208 4.320 0.001 0.000 0.218 50 A C 2.449 180.097 177.584 0.107 0.000 1.175 50 A CA 1.573 53.684 52.037 0.123 0.000 0.628 50 A CB -0.905 18.238 19.000 0.239 0.000 0.814 50 A HN 0.498 nan 8.150 nan 0.000 0.444 51 L N -0.841 120.392 121.223 0.018 0.000 2.005 51 L HA -0.099 4.242 4.340 0.001 0.000 0.207 51 L C 2.168 178.867 176.870 -0.286 0.000 1.072 51 L CA 1.734 56.392 54.840 -0.304 0.000 0.744 51 L CB -0.596 41.271 42.059 -0.320 0.000 0.895 51 L HN 0.244 nan 8.230 nan 0.000 0.433 52 L N -0.650 120.457 121.223 -0.193 0.000 2.012 52 L HA -0.228 4.112 4.340 0.001 0.000 0.210 52 L C 2.504 179.273 176.870 -0.169 0.000 1.073 52 L CA 1.632 56.336 54.840 -0.228 0.000 0.748 52 L CB -1.200 40.708 42.059 -0.252 0.000 0.891 52 L HN 0.321 nan 8.230 nan 0.000 0.431 53 L N -0.832 120.364 121.223 -0.045 0.000 2.043 53 L HA -0.121 4.220 4.340 0.001 0.000 0.212 53 L C 1.470 178.350 176.870 0.017 0.000 1.075 53 L CA 1.238 56.116 54.840 0.063 0.000 0.752 53 L CB -1.001 41.049 42.059 -0.015 0.000 0.891 53 L HN 0.431 nan 8.230 nan 0.000 0.432 57 E N 1.401 121.511 120.200 -0.151 0.000 2.077 57 E HA -0.125 4.225 4.350 0.001 0.000 0.193 57 E C 2.041 178.527 176.600 -0.191 0.000 0.989 57 E CA 1.401 57.690 56.400 -0.185 0.000 0.800 57 E CB 0.184 29.842 29.700 -0.071 0.000 0.746 57 E HN 0.029 nan 8.360 nan 0.000 0.452 58 L N 0.443 121.586 121.223 -0.134 0.000 2.017 58 L HA -0.182 4.159 4.340 0.001 0.000 0.208 58 L C 1.959 178.763 176.870 -0.109 0.000 1.073 58 L CA 1.466 56.247 54.840 -0.097 0.000 0.745 58 L CB -0.309 41.709 42.059 -0.067 0.000 0.894 58 L HN 0.143 nan 8.230 nan 0.000 0.432 59 L N -0.392 120.749 121.223 -0.137 0.000 2.093 59 L HA -0.020 4.320 4.340 0.001 0.000 0.208 59 L C 2.602 179.421 176.870 -0.085 0.000 1.085 59 L CA 1.789 56.606 54.840 -0.038 0.000 0.755 59 L CB -1.703 40.423 42.059 0.112 0.000 0.904 59 L HN 0.349 nan 8.230 nan 0.000 0.435 60 A N -1.506 120.997 122.820 -0.527 0.000 2.121 60 A HA -0.197 4.124 4.320 0.001 0.000 0.218 60 A C 2.010 179.488 177.584 -0.176 0.000 1.154 60 A CA 1.777 53.448 52.037 -0.609 0.000 0.679 60 A CB -0.430 17.891 19.000 -1.131 0.000 0.795 60 A HN 0.428 nan 8.150 nan 0.000 0.458 61 D N -1.263 119.060 120.400 -0.128 0.000 2.379 61 D HA -0.003 4.638 4.640 0.001 0.000 0.218 61 D C 1.053 177.353 176.300 -0.001 0.000 1.006 61 D CA 0.362 54.329 54.000 -0.055 0.000 0.893 61 D CB 0.175 40.936 40.800 -0.064 0.000 1.019 61 D HN 0.203 nan 8.370 nan 0.000 0.503 62 D N -0.196 120.213 120.400 0.014 0.000 2.144 62 D HA -0.149 4.491 4.640 0.001 0.000 0.199 62 D C 1.458 177.812 176.300 0.091 0.000 0.984 62 D CA 0.563 54.583 54.000 0.033 0.000 0.834 62 D CB -0.187 40.624 40.800 0.018 0.000 0.955 62 D HN 0.368 nan 8.370 nan 0.000 0.465 63 W N 2.010 123.254 121.300 -0.092 0.000 2.453 63 W HA -0.043 4.617 4.660 0.001 0.000 0.289 63 W C 1.711 178.112 176.519 -0.197 0.000 1.215 63 W CA 0.712 57.986 57.345 -0.118 0.000 1.297 63 W CB -0.476 28.957 29.460 -0.045 0.000 1.113 63 W HN -0.070 nan 8.180 nan 0.000 0.551 64 D N 0.634 121.055 120.400 0.034 0.000 2.117 64 D HA -0.226 4.415 4.640 0.001 0.000 0.197 64 D C 2.030 178.288 176.300 -0.069 0.000 0.987 64 D CA 1.921 55.855 54.000 -0.110 0.000 0.829 64 D CB -0.121 40.669 40.800 -0.016 0.000 0.961 64 D HN 0.218 nan 8.370 nan 0.000 0.460 65 K N 0.480 120.875 120.400 -0.008 0.000 2.025 65 K HA -0.150 4.170 4.320 0.001 0.000 0.207 65 K C 1.900 178.483 176.600 -0.027 0.000 1.049 65 K CA 0.995 57.279 56.287 -0.004 0.000 0.933 65 K CB -0.101 32.403 32.500 0.006 0.000 0.714 65 K HN -0.123 nan 8.250 nan 0.000 0.438 66 E N 1.084 121.271 120.200 -0.021 0.000 2.455 66 E HA -0.149 4.202 4.350 0.001 0.000 0.202 66 E C 0.986 177.539 176.600 -0.078 0.000 1.045 66 E CA 0.588 56.963 56.400 -0.042 0.000 0.872 66 E CB -0.007 29.663 29.700 -0.051 0.000 0.792 66 E HN 0.462 nan 8.360 nan 0.000 0.542 67 L N -0.808 120.326 121.223 -0.148 0.000 3.209 67 L HA 0.373 4.713 4.340 0.001 0.000 0.279 67 L C 0.859 177.521 176.870 -0.347 0.000 1.301 67 L CA -0.151 54.488 54.840 -0.335 0.000 1.004 67 L CB 0.352 42.086 42.059 -0.542 0.000 1.402 67 L HN -0.192 nan 8.230 nan 0.000 0.577 68 R N -1.070 119.370 120.500 -0.099 0.000 3.059 68 R HA 0.192 4.532 4.340 0.001 0.000 0.161 68 R C 0.952 177.274 176.300 0.035 0.000 0.758 68 R CA 0.523 56.644 56.100 0.036 0.000 1.064 68 R CB -0.031 30.309 30.300 0.066 0.000 1.538 68 R HN 0.290 nan 8.270 nan 0.000 0.574 69 D N 0.077 120.482 120.400 0.008 0.000 2.358 69 D HA 0.119 4.760 4.640 0.001 0.000 0.241 69 D C 1.009 177.311 176.300 0.004 0.000 1.094 69 D CA 0.584 54.589 54.000 0.010 0.000 0.907 69 D CB 0.267 41.068 40.800 0.002 0.000 0.893 69 D HN 0.296 nan 8.370 nan 0.000 0.528 70 I N -1.758 118.811 120.570 -0.000 0.000 4.530 70 I HA 0.014 4.184 4.170 0.001 0.000 0.318 70 I C 0.513 176.645 176.117 0.026 0.000 1.257 70 I CA 0.179 61.478 61.300 -0.001 0.000 1.301 70 I CB 0.813 38.796 38.000 -0.028 0.000 1.297 70 I HN -0.095 nan 8.210 nan 0.000 0.451 71 T N 0.816 115.402 114.554 0.053 0.000 2.771 71 T HA 0.243 4.593 4.350 0.001 0.000 0.291 71 T C 0.530 175.294 174.700 0.107 0.000 0.954 71 T CA -0.280 61.886 62.100 0.110 0.000 1.045 71 T CB 0.898 69.901 68.868 0.225 0.000 0.917 71 T HN 0.154 nan 8.240 nan 0.000 0.484 72 R N 2.620 123.172 120.500 0.086 0.000 2.586 72 R HA 0.208 4.549 4.340 0.001 0.000 0.336 72 R C -0.668 175.670 176.300 0.063 0.000 1.060 72 R CA 0.047 56.186 56.100 0.066 0.000 1.079 72 R CB 0.210 30.538 30.300 0.046 0.000 1.317 72 R HN 0.792 nan 8.270 nan 0.000 0.568 73 D N -0.629 119.817 120.400 0.077 0.000 3.171 73 D HA 0.050 4.690 4.640 0.001 0.000 0.240 73 D C -1.990 174.347 176.300 0.063 0.000 1.432 73 D CA -0.803 53.233 54.000 0.060 0.000 0.892 73 D CB 0.992 41.821 40.800 0.048 0.000 1.499 73 D HN -0.107 nan 8.370 nan 0.000 0.597 74 P HA -0.208 nan 4.420 nan 0.000 0.220 74 P C 1.265 178.546 177.300 -0.032 0.000 1.144 74 P CA 0.726 63.839 63.100 0.022 0.000 0.800 74 P CB 0.406 32.110 31.700 0.007 0.000 0.772 75 E N 1.365 121.560 120.200 -0.008 0.000 2.063 75 E HA -0.208 4.142 4.350 0.001 0.000 0.221 75 E C 0.333 176.923 176.600 -0.016 0.000 1.052 75 E CA 1.817 58.209 56.400 -0.014 0.000 0.891 75 E CB -0.505 29.197 29.700 0.003 0.000 0.792 75 E HN 0.314 nan 8.360 nan 0.000 0.482 76 D N -0.761 119.645 120.400 0.010 0.000 2.229 76 D HA 0.104 4.745 4.640 0.001 0.000 0.249 76 D C -1.705 174.615 176.300 0.034 0.000 1.027 76 D CA -1.881 52.132 54.000 0.021 0.000 0.923 76 D CB 1.073 41.892 40.800 0.032 0.000 1.174 76 D HN -0.061 nan 8.370 nan 0.000 0.443 77 P HA -0.212 nan 4.420 nan 0.000 0.216 77 P C 1.646 178.997 177.300 0.086 0.000 1.157 77 P CA 0.895 64.035 63.100 0.067 0.000 0.880 77 P CB 0.202 31.964 31.700 0.103 0.000 0.791 78 L N 0.108 121.386 121.223 0.091 0.000 2.046 78 L HA -0.094 4.246 4.340 0.001 0.000 0.208 78 L C 2.556 179.478 176.870 0.087 0.000 1.077 78 L CA 1.696 56.587 54.840 0.086 0.000 0.747 78 L CB -1.869 40.242 42.059 0.085 0.000 0.896 78 L HN -0.005 nan 8.230 nan 0.000 0.432 79 E N -0.182 120.072 120.200 0.089 0.000 2.274 79 E HA -0.137 4.214 4.350 0.001 0.000 0.194 79 E C 2.253 178.951 176.600 0.164 0.000 0.996 79 E CA 0.445 56.908 56.400 0.104 0.000 0.840 79 E CB 0.198 29.951 29.700 0.089 0.000 0.772 79 E HN 0.512 nan 8.360 nan 0.000 0.491 80 R N 0.115 120.732 120.500 0.195 0.000 2.073 80 R HA -0.078 4.263 4.340 0.001 0.000 0.229 80 R C 2.457 178.927 176.300 0.283 0.000 1.120 80 R CA 0.678 56.989 56.100 0.353 0.000 0.967 80 R CB -0.435 30.008 30.300 0.239 0.000 0.862 80 R HN 0.038 nan 8.270 nan 0.000 0.436 81 L N 1.651 122.978 121.223 0.173 0.000 2.046 81 L HA -0.119 4.222 4.340 0.001 0.000 0.208 81 L C 2.467 179.393 176.870 0.093 0.000 1.077 81 L CA 1.707 56.619 54.840 0.120 0.000 0.747 81 L CB -0.433 41.673 42.059 0.078 0.000 0.896 81 L HN 0.043 nan 8.230 nan 0.000 0.432 82 R N -0.573 119.979 120.500 0.087 0.000 2.091 82 R HA -0.173 4.167 4.340 0.001 0.000 0.238 82 R C 2.096 178.429 176.300 0.055 0.000 1.136 82 R CA 1.473 57.609 56.100 0.060 0.000 0.959 82 R CB -0.360 29.973 30.300 0.055 0.000 0.856 82 R HN 0.521 nan 8.270 nan 0.000 0.437 83 A N 0.283 123.152 122.820 0.081 0.000 1.873 83 A HA -0.071 4.249 4.320 0.001 0.000 0.215 83 A C 2.279 179.878 177.584 0.024 0.000 1.186 83 A CA 1.370 53.431 52.037 0.041 0.000 0.616 83 A CB -0.593 18.438 19.000 0.051 0.000 0.823 83 A HN 0.212 nan 8.150 nan 0.000 0.442 84 V N -0.202 119.760 119.914 0.079 0.000 2.278 84 V HA -0.290 3.831 4.120 0.001 0.000 0.251 84 V C 2.590 178.728 176.094 0.074 0.000 1.062 84 V CA 2.255 64.620 62.300 0.108 0.000 1.038 84 V CB -0.831 31.071 31.823 0.132 0.000 0.646 84 V HN 0.380 nan 8.190 nan 0.000 0.447 85 V N -0.665 119.275 119.914 0.043 0.000 2.343 85 V HA -0.214 3.906 4.120 0.001 0.000 0.247 85 V C 2.358 178.446 176.094 -0.011 0.000 1.051 85 V CA 1.950 64.259 62.300 0.015 0.000 1.036 85 V CB -0.296 31.534 31.823 0.012 0.000 0.654 85 V HN 0.409 nan 8.190 nan 0.000 0.451 86 V N 0.696 120.602 119.914 -0.014 0.000 2.307 86 V HA -0.235 3.885 4.120 0.001 0.000 0.245 86 V C 2.833 178.881 176.094 -0.077 0.000 1.045 86 V CA 2.524 64.801 62.300 -0.037 0.000 1.024 86 V CB -0.983 30.822 31.823 -0.029 0.000 0.651 86 V HN 0.843 nan 8.190 nan 0.000 0.449 87 T N -1.509 112.994 114.554 -0.085 0.000 2.777 87 T HA -0.146 4.204 4.350 0.001 0.000 0.266 87 T C 1.940 176.453 174.700 -0.312 0.000 1.040 87 T CA 1.469 63.456 62.100 -0.188 0.000 1.141 87 T CB -0.515 68.263 68.868 -0.150 0.000 0.868 87 T HN 0.325 nan 8.240 nan 0.000 0.444 88 L N 1.220 122.311 121.223 -0.219 0.000 2.012 88 L HA -0.049 4.291 4.340 0.001 0.000 0.210 88 L C 3.373 180.146 176.870 -0.161 0.000 1.073 88 L CA 1.487 56.142 54.840 -0.310 0.000 0.748 88 L CB -0.816 41.170 42.059 -0.121 0.000 0.891 88 L HN 0.433 nan 8.230 nan 0.000 0.431 89 A N -0.002 122.771 122.820 -0.078 0.000 1.978 89 A HA -0.217 4.103 4.320 0.001 0.000 0.220 89 A C 1.952 179.503 177.584 -0.055 0.000 1.170 89 A CA 2.161 54.174 52.037 -0.040 0.000 0.636 89 A CB -0.288 18.689 19.000 -0.039 0.000 0.810 89 A HN 0.714 nan 8.150 nan 0.000 0.448 90 E N -2.148 117.993 120.200 -0.097 0.000 2.653 90 E HA 0.018 4.369 4.350 0.001 0.000 0.218 90 E C -0.316 176.214 176.600 -0.117 0.000 0.911 90 E CA 0.293 56.641 56.400 -0.087 0.000 1.355 90 E CB -0.307 29.352 29.700 -0.069 0.000 1.314 90 E HN 0.603 nan 8.360 nan 0.000 0.686 91 N N 0.934 119.517 118.700 -0.195 0.000 2.598 91 N HA 0.348 5.088 4.740 0.001 0.000 0.309 91 N C -1.259 174.042 175.510 -0.348 0.000 1.645 91 N CA -0.415 52.504 53.050 -0.219 0.000 0.936 91 N CB 1.885 40.264 38.487 -0.181 0.000 1.323 91 N HN -0.038 nan 8.380 nan 0.000 0.497 92 V N 0.108 119.825 119.914 -0.327 0.000 2.775 92 V HA 0.561 4.682 4.120 0.001 0.000 0.295 92 V C -0.710 175.352 176.094 -0.055 0.000 1.226 92 V CA -0.375 61.665 62.300 -0.433 0.000 0.934 92 V CB 1.654 32.824 31.823 -1.088 0.000 1.056 92 V HN 0.608 nan 8.190 nan 0.000 0.436 93 S N 5.571 121.294 115.700 0.038 0.000 4.163 93 S HA 0.505 4.975 4.470 0.001 0.000 0.246 93 S C 1.139 175.678 174.600 -0.102 0.000 1.069 93 S CA -0.211 58.071 58.200 0.136 0.000 1.544 93 S CB 1.157 64.415 63.200 0.096 0.000 1.166 93 S HN 0.554 nan 8.310 nan 0.000 0.747 94 R N 1.451 121.676 120.500 -0.459 0.000 2.075 94 R HA 0.105 4.445 4.340 0.001 0.000 0.232 94 R C -1.010 175.068 176.300 -0.370 0.000 1.126 94 R CA 1.237 56.847 56.100 -0.818 0.000 0.963 94 R CB -1.510 28.230 30.300 -0.933 0.000 0.858 94 R HN 0.432 nan 8.270 nan 0.000 0.435 95 P HA -0.170 nan 4.420 nan 0.000 0.214 95 P C 0.506 177.774 177.300 -0.053 0.000 1.163 95 P CA 1.534 64.563 63.100 -0.118 0.000 0.889 95 P CB 0.038 31.689 31.700 -0.081 0.000 0.790 96 E N -0.790 119.426 120.200 0.027 0.000 2.118 96 E HA -0.153 4.198 4.350 0.001 0.000 0.195 96 E C 1.959 178.622 176.600 0.105 0.000 0.992 96 E CA 0.710 57.195 56.400 0.142 0.000 0.804 96 E CB -1.061 28.739 29.700 0.167 0.000 0.741 96 E HN 0.131 nan 8.360 nan 0.000 0.458 97 L N 0.410 121.676 121.223 0.071 0.000 1.994 97 L HA -0.190 4.150 4.340 0.001 0.000 0.208 97 L C 2.052 178.863 176.870 -0.098 0.000 1.071 97 L CA 1.614 56.416 54.840 -0.062 0.000 0.745 97 L CB -0.474 41.373 42.059 -0.354 0.000 0.892 97 L HN 0.260 nan 8.230 nan 0.000 0.431 98 L N -0.710 120.436 121.223 -0.129 0.000 2.042 98 L HA -0.287 4.053 4.340 0.001 0.000 0.210 98 L C 2.616 179.445 176.870 -0.068 0.000 1.076 98 L CA 0.818 55.598 54.840 -0.101 0.000 0.749 98 L CB -0.650 41.340 42.059 -0.115 0.000 0.893 98 L HN 0.297 nan 8.230 nan 0.000 0.432 99 L N -0.445 120.730 121.223 -0.080 0.000 2.056 99 L HA -0.161 4.179 4.340 0.001 0.000 0.207 99 L C 2.434 179.329 176.870 0.042 0.000 1.078 99 L CA 1.605 56.386 54.840 -0.099 0.000 0.749 99 L CB -0.873 41.079 42.059 -0.178 0.000 0.901 99 L HN 0.156 nan 8.230 nan 0.000 0.433 100 L N -1.143 119.998 121.223 -0.136 0.000 2.079 100 L HA -0.259 4.082 4.340 0.001 0.000 0.210 100 L C 2.428 179.250 176.870 -0.079 0.000 1.081 100 L CA 1.069 55.744 54.840 -0.275 0.000 0.752 100 L CB -0.427 41.437 42.059 -0.325 0.000 0.896 100 L HN 0.221 nan 8.230 nan 0.000 0.433 101 I N -0.184 120.366 120.570 -0.033 0.000 2.226 101 I HA -0.300 3.870 4.170 0.001 0.000 0.245 101 I C 2.141 178.298 176.117 0.065 0.000 1.100 101 I CA 1.850 63.154 61.300 0.007 0.000 1.374 101 I CB -0.655 37.338 38.000 -0.010 0.000 1.057 101 I HN 0.345 nan 8.210 nan 0.000 0.413 102 D N 1.068 121.527 120.400 0.100 0.000 2.224 102 D HA -0.088 4.552 4.640 0.001 0.000 0.205 102 D C 2.171 178.644 176.300 0.289 0.000 0.965 102 D CA 1.110 55.213 54.000 0.173 0.000 0.852 102 D CB 0.194 41.082 40.800 0.145 0.000 0.947 102 D HN 0.261 nan 8.370 nan 0.000 0.494 103 A N 1.225 124.240 122.820 0.325 0.000 1.948 103 A HA -0.136 4.184 4.320 0.001 0.000 0.220 103 A C -0.096 177.675 177.584 0.313 0.000 1.177 103 A CA 1.614 53.872 52.037 0.368 0.000 0.636 103 A CB -1.772 17.416 19.000 0.314 0.000 0.815 103 A HN 0.362 nan 8.150 nan 0.000 0.449 104 P HA -0.176 nan 4.420 nan 0.000 0.219 104 P C 1.582 178.977 177.300 0.158 0.000 1.146 104 P CA 1.834 65.023 63.100 0.147 0.000 0.808 104 P CB -0.484 31.275 31.700 0.099 0.000 0.779 105 S N -1.858 113.982 115.700 0.233 0.000 2.488 105 S HA -0.177 4.294 4.470 0.001 0.000 0.246 105 S C 0.801 175.516 174.600 0.192 0.000 0.992 105 S CA 0.762 59.098 58.200 0.226 0.000 0.963 105 S CB -1.021 62.355 63.200 0.293 0.000 0.754 105 S HN 0.321 nan 8.310 nan 0.000 0.519 106 H N -0.532 118.516 119.070 -0.037 0.000 3.151 106 H HA 0.237 4.793 4.556 0.001 0.000 0.333 106 H C -2.828 172.359 175.328 -0.235 0.000 1.093 106 H CA -1.070 54.814 56.048 -0.274 0.000 1.342 106 H CB 1.819 31.161 29.762 -0.699 0.000 1.983 106 H HN -0.141 nan 8.280 nan 0.000 0.503 107 P HA -0.182 nan 4.420 nan 0.000 0.218 107 P C 0.965 178.232 177.300 -0.055 0.000 1.154 107 P CA 1.440 64.401 63.100 -0.232 0.000 0.872 107 P CB 0.404 31.910 31.700 -0.323 0.000 0.790 108 D N -1.715 118.733 120.400 0.080 0.000 2.158 108 D HA -0.164 4.476 4.640 0.001 0.000 0.197 108 D C 1.711 178.102 176.300 0.152 0.000 0.995 108 D CA 1.098 55.196 54.000 0.163 0.000 0.846 108 D CB -0.670 40.291 40.800 0.269 0.000 0.941 108 D HN 0.146 nan 8.370 nan 0.000 0.456 109 F N 0.089 120.080 119.950 0.067 0.000 2.118 109 F HA -0.018 4.509 4.527 0.001 0.000 0.293 109 F C 2.215 178.050 175.800 0.057 0.000 1.102 109 F CA 0.003 57.881 58.000 -0.202 0.000 1.247 109 F CB -1.185 37.518 39.000 -0.494 0.000 1.017 109 F HN -0.081 nan 8.300 nan 0.000 0.475 110 L N 0.823 122.226 121.223 0.299 0.000 2.010 110 L HA -0.316 4.024 4.340 0.001 0.000 0.219 110 L C 2.373 179.401 176.870 0.263 0.000 1.077 110 L CA 1.790 56.796 54.840 0.278 0.000 0.773 110 L CB -1.676 40.480 42.059 0.161 0.000 0.892 110 L HN 0.308 nan 8.230 nan 0.000 0.436 111 N N -0.375 118.427 118.700 0.170 0.000 2.149 111 N HA -0.188 4.552 4.740 0.001 0.000 0.188 111 N C 1.596 177.164 175.510 0.096 0.000 1.019 111 N CA 1.447 54.572 53.050 0.124 0.000 0.857 111 N CB 0.202 38.740 38.487 0.085 0.000 0.997 111 N HN 0.391 nan 8.380 nan 0.000 0.426 112 A N -0.800 122.059 122.820 0.065 0.000 2.121 112 A HA -0.087 4.234 4.320 0.001 0.000 0.218 112 A C 1.152 178.616 177.584 -0.199 0.000 1.154 112 A CA 0.577 52.557 52.037 -0.094 0.000 0.679 112 A CB -0.713 18.187 19.000 -0.166 0.000 0.795 112 A HN 0.521 nan 8.150 nan 0.000 0.458 113 W N -1.302 120.037 121.300 0.065 0.000 3.127 113 W HA 0.288 4.949 4.660 0.001 0.000 0.344 113 W C 1.929 178.422 176.519 -0.043 0.000 1.151 113 W CA -0.672 56.678 57.345 0.008 0.000 1.765 113 W CB 0.306 29.776 29.460 0.016 0.000 1.085 113 W HN 0.096 nan 8.180 nan 0.000 0.596 114 R N 0.395 120.998 120.500 0.171 0.000 2.122 114 R HA -0.160 4.180 4.340 0.001 0.000 0.236 114 R C 1.774 178.144 176.300 0.118 0.000 1.129 114 R CA 2.341 58.534 56.100 0.155 0.000 0.925 114 R CB -1.212 29.181 30.300 0.154 0.000 0.850 114 R HN 0.104 nan 8.270 nan 0.000 0.431 115 T N 1.175 115.785 114.554 0.094 0.000 2.536 115 T HA -0.183 4.167 4.350 0.001 0.000 0.263 115 T C 2.033 176.817 174.700 0.141 0.000 1.115 115 T CA 2.239 64.401 62.100 0.104 0.000 1.180 115 T CB -0.506 68.417 68.868 0.091 0.000 0.864 115 T HN 0.046 nan 8.240 nan 0.000 0.419 116 V N 1.924 121.891 119.914 0.088 0.000 2.255 116 V HA -0.215 3.905 4.120 0.001 0.000 0.247 116 V C 2.289 178.340 176.094 -0.070 0.000 1.051 116 V CA 1.851 64.146 62.300 -0.009 0.000 1.018 116 V CB -0.796 30.804 31.823 -0.371 0.000 0.641 116 V HN 0.547 nan 8.190 nan 0.000 0.445 117 N N -1.064 117.552 118.700 -0.140 0.000 2.272 117 N HA -0.120 4.620 4.740 0.001 0.000 0.185 117 N C 0.158 175.376 175.510 -0.488 0.000 1.014 117 N CA 0.885 53.728 53.050 -0.345 0.000 0.870 117 N CB 0.017 38.247 38.487 -0.428 0.000 0.975 117 N HN 0.663 nan 8.380 nan 0.000 0.433 118 H N -1.147 117.956 119.070 0.056 0.000 3.240 118 H HA 0.186 4.743 4.556 0.001 0.000 0.326 118 H C -0.374 174.952 175.328 -0.004 0.000 1.015 118 H CA -0.330 55.738 56.048 0.034 0.000 1.504 118 H CB 1.486 31.265 29.762 0.028 0.000 1.754 118 H HN 0.142 nan 8.280 nan 0.000 0.505 119 Q N 1.654 121.477 119.800 0.039 0.000 7.899 119 Q HA -0.089 4.251 4.340 0.001 0.000 0.367 119 Q C -0.679 175.066 176.000 -0.426 0.000 0.941 119 Q CA 0.305 56.004 55.803 -0.172 0.000 0.550 119 Q CB -0.600 28.044 28.738 -0.157 0.000 0.171 119 Q HN 0.608 nan 8.270 nan 0.000 0.905 120 W N 0.686 121.967 121.300 -0.032 0.000 4.271 120 W HA 0.471 5.132 4.660 0.000 0.000 0.208 120 W C 0.489 176.986 176.519 -0.037 0.000 0.940 120 W CA -0.279 57.036 57.345 -0.049 0.000 2.040 120 W CB 0.550 29.939 29.460 -0.119 0.000 0.875 120 W HN -0.066 nan 8.180 nan 0.000 0.877 121 I N 4.957 125.644 120.570 0.196 0.000 2.741 121 I HA -0.012 4.159 4.170 0.001 0.000 0.288 121 I C -1.631 174.565 176.117 0.133 0.000 1.192 121 I CA -1.265 60.101 61.300 0.109 0.000 1.426 121 I CB -0.990 37.030 38.000 0.034 0.000 1.367 121 I HN -0.231 nan 8.210 nan 0.000 0.563 122 P HA 0.043 nan 4.420 nan 0.000 0.270 122 P C -0.748 176.705 177.300 0.256 0.000 1.223 122 P CA -0.366 62.839 63.100 0.175 0.000 0.785 122 P CB 0.400 32.209 31.700 0.182 0.000 0.923 123 D N -0.948 119.565 120.400 0.188 0.000 2.382 123 D HA 0.043 4.683 4.640 0.001 0.000 0.240 123 D C 0.992 177.331 176.300 0.065 0.000 1.146 123 D CA -0.267 53.814 54.000 0.135 0.000 0.897 123 D CB -0.188 40.650 40.800 0.063 0.000 1.197 123 D HN 0.365 nan 8.370 nan 0.000 0.432 124 T N -2.538 111.980 114.554 -0.060 0.000 3.086 124 T HA 0.076 4.427 4.350 0.001 0.000 0.250 124 T C -0.044 174.533 174.700 -0.205 0.000 1.074 124 T CA -0.571 61.322 62.100 -0.345 0.000 0.988 124 T CB -0.423 68.257 68.868 -0.313 0.000 0.988 124 T HN 0.258 nan 8.240 nan 0.000 0.530 125 D N 2.513 122.858 120.400 -0.093 0.000 2.368 125 D HA 0.238 4.878 4.640 0.001 0.000 0.240 125 D C 0.154 176.421 176.300 -0.056 0.000 1.169 125 D CA 0.183 54.148 54.000 -0.059 0.000 0.906 125 D CB 0.119 40.903 40.800 -0.027 0.000 1.187 125 D HN 0.173 nan 8.370 nan 0.000 0.435 126 D N 0.173 120.549 120.400 -0.041 0.000 2.735 126 D HA -0.200 4.441 4.640 0.001 0.000 0.235 126 D C 0.320 176.604 176.300 -0.026 0.000 1.175 126 D CA 0.373 54.358 54.000 -0.024 0.000 0.683 126 D CB -0.888 39.908 40.800 -0.007 0.000 1.008 126 D HN 0.334 nan 8.370 nan 0.000 0.416 127 L N -0.405 120.789 121.223 -0.048 0.000 3.039 127 L HA 0.155 4.495 4.340 0.001 0.000 0.269 127 L C 1.825 178.672 176.870 -0.038 0.000 1.169 127 L CA -0.071 54.734 54.840 -0.059 0.000 0.986 127 L CB 0.492 42.467 42.059 -0.141 0.000 1.377 127 L HN -0.086 nan 8.230 nan 0.000 0.575 128 E N 0.537 120.719 120.200 -0.029 0.000 2.106 128 E HA -0.109 4.241 4.350 0.001 0.000 0.192 128 E C 1.268 177.866 176.600 -0.004 0.000 0.984 128 E CA 1.564 57.954 56.400 -0.016 0.000 0.806 128 E CB 0.174 29.865 29.700 -0.014 0.000 0.750 128 E HN 0.467 nan 8.360 nan 0.000 0.458 129 N N -0.241 118.459 118.700 -0.000 0.000 2.181 129 N HA -0.016 4.725 4.740 0.001 0.000 0.207 129 N C -0.641 174.880 175.510 0.019 0.000 1.182 129 N CA 0.021 53.076 53.050 0.008 0.000 0.893 129 N CB 0.713 39.203 38.487 0.005 0.000 1.032 129 N HN 0.025 nan 8.380 nan 0.000 0.513 130 D N 1.018 121.433 120.400 0.025 0.000 2.412 130 D HA 0.400 5.040 4.640 0.001 0.000 0.224 130 D C 0.896 177.233 176.300 0.061 0.000 1.093 130 D CA -0.404 53.625 54.000 0.048 0.000 0.850 130 D CB 1.475 42.310 40.800 0.059 0.000 1.046 130 D HN 0.090 nan 8.370 nan 0.000 0.507 131 A N 4.064 126.923 122.820 0.065 0.000 1.859 131 A HA -0.271 4.049 4.320 0.001 0.000 0.217 131 A C 1.975 179.609 177.584 0.084 0.000 1.198 131 A CA 2.186 54.262 52.037 0.065 0.000 0.629 131 A CB -1.123 17.913 19.000 0.060 0.000 0.830 131 A HN 0.860 nan 8.150 nan 0.000 0.446 132 H N -0.383 118.703 119.070 0.028 0.000 2.325 132 H HA -0.220 4.336 4.556 0.001 0.000 0.293 132 H C 2.021 177.377 175.328 0.047 0.000 1.106 132 H CA 2.559 58.627 56.048 0.034 0.000 1.247 132 H CB -0.111 29.667 29.762 0.027 0.000 1.359 132 H HN 0.420 nan 8.280 nan 0.000 0.488 133 K N -0.169 120.286 120.400 0.091 0.000 2.211 133 K HA -0.010 4.310 4.320 0.001 0.000 0.203 133 K C 2.408 179.029 176.600 0.035 0.000 1.050 133 K CA 0.987 57.303 56.287 0.048 0.000 0.945 133 K CB 0.097 32.647 32.500 0.083 0.000 0.732 133 K HN 0.289 nan 8.250 nan 0.000 0.451 134 R N -0.672 119.849 120.500 0.034 0.000 2.073 134 R HA -0.005 4.335 4.340 0.001 0.000 0.229 134 R C 2.241 178.569 176.300 0.047 0.000 1.120 134 R CA 1.115 57.248 56.100 0.055 0.000 0.967 134 R CB -0.288 30.037 30.300 0.042 0.000 0.862 134 R HN 0.157 nan 8.270 nan 0.000 0.436 135 A N 1.021 123.836 122.820 -0.008 0.000 1.972 135 A HA -0.137 4.184 4.320 0.001 0.000 0.219 135 A C 2.290 179.839 177.584 -0.059 0.000 1.169 135 A CA 1.682 53.698 52.037 -0.036 0.000 0.635 135 A CB -0.607 18.358 19.000 -0.059 0.000 0.810 135 A HN 0.279 nan 8.150 nan 0.000 0.446 136 V N -2.643 117.209 119.914 -0.103 0.000 2.488 136 V HA -0.150 3.971 4.120 0.001 0.000 0.246 136 V C 2.094 178.207 176.094 0.032 0.000 1.046 136 V CA 2.027 64.291 62.300 -0.059 0.000 1.053 136 V CB -0.817 30.947 31.823 -0.098 0.000 0.679 136 V HN 0.521 nan 8.190 nan 0.000 0.458 137 Y N 0.032 120.314 120.300 -0.031 0.000 2.314 137 Y HA 0.042 4.593 4.550 0.001 0.000 0.293 137 Y C 2.361 178.265 175.900 0.008 0.000 1.129 137 Y CA 1.672 59.773 58.100 0.001 0.000 1.201 137 Y CB 0.127 38.592 38.460 0.008 0.000 0.999 137 Y HN 0.246 nan 8.280 nan 0.000 0.541 138 L N -0.613 120.657 121.223 0.079 0.000 1.989 138 L HA -0.213 4.127 4.340 0.001 0.000 0.211 138 L C 2.122 178.978 176.870 -0.023 0.000 1.071 138 L CA 1.884 56.743 54.840 0.032 0.000 0.749 138 L CB -1.053 41.027 42.059 0.034 0.000 0.890 138 L HN 0.128 nan 8.230 nan 0.000 0.431 139 V N 0.369 120.265 119.914 -0.031 0.000 2.453 139 V HA -0.309 3.812 4.120 0.001 0.000 0.252 139 V C 2.594 178.641 176.094 -0.078 0.000 1.068 139 V CA 2.000 64.275 62.300 -0.040 0.000 1.070 139 V CB -0.704 31.102 31.823 -0.029 0.000 0.664 139 V HN 0.560 nan 8.190 nan 0.000 0.461 140 Q N -0.043 119.656 119.800 -0.169 0.000 2.172 140 Q HA -0.066 4.275 4.340 0.001 0.000 0.200 140 Q C 1.947 177.823 176.000 -0.206 0.000 0.964 140 Q CA 1.615 57.266 55.803 -0.252 0.000 0.855 140 Q CB -0.323 28.067 28.738 -0.581 0.000 0.918 140 Q HN 0.628 nan 8.270 nan 0.000 0.444 141 L N -0.331 120.777 121.223 -0.192 0.000 2.109 141 L HA -0.021 4.320 4.340 0.001 0.000 0.207 141 L C 2.375 179.231 176.870 -0.022 0.000 1.086 141 L CA 0.925 55.713 54.840 -0.086 0.000 0.760 141 L CB -0.718 41.325 42.059 -0.026 0.000 0.910 141 L HN 0.298 nan 8.230 nan 0.000 0.437 142 A N 0.277 123.085 122.820 -0.020 0.000 1.855 142 A HA -0.126 4.194 4.320 0.001 0.000 0.215 142 A C 2.583 180.173 177.584 0.010 0.000 1.191 142 A CA 1.579 53.617 52.037 0.000 0.000 0.613 142 A CB -0.855 18.143 19.000 -0.003 0.000 0.829 142 A HN 0.346 nan 8.150 nan 0.000 0.442 143 A N 0.085 122.907 122.820 0.003 0.000 1.903 143 A HA -0.306 4.014 4.320 0.001 0.000 0.219 143 A C 1.826 179.459 177.584 0.080 0.000 1.191 143 A CA 2.244 54.295 52.037 0.025 0.000 0.638 143 A CB -0.867 18.140 19.000 0.011 0.000 0.823 143 A HN 0.487 nan 8.150 nan 0.000 0.451 144 D N -0.822 119.628 120.400 0.083 0.000 2.178 144 D HA -0.088 4.553 4.640 0.001 0.000 0.201 144 D C 2.059 178.441 176.300 0.137 0.000 0.980 144 D CA 1.393 55.497 54.000 0.173 0.000 0.842 144 D CB -0.556 40.310 40.800 0.109 0.000 0.948 144 D HN 0.477 nan 8.370 nan 0.000 0.472 145 G N 0.514 109.351 108.800 0.062 0.000 2.408 145 G HA2 -0.163 3.797 3.960 0.001 0.000 0.217 145 G HA3 -0.163 3.797 3.960 0.001 0.000 0.217 145 G C 1.686 176.600 174.900 0.023 0.000 1.150 145 G CA -0.008 45.104 45.100 0.021 0.000 0.776 145 G HN 0.258 nan 8.290 nan 0.000 0.542 146 L N -0.575 120.678 121.223 0.050 0.000 2.131 146 L HA 0.129 4.469 4.340 0.001 0.000 0.206 146 L C 2.531 179.451 176.870 0.083 0.000 1.087 146 L CA 0.738 55.595 54.840 0.029 0.000 0.767 146 L CB -0.227 41.835 42.059 0.005 0.000 0.917 146 L HN 0.276 nan 8.230 nan 0.000 0.441 147 F N 0.842 120.771 119.950 -0.036 0.000 2.134 147 F HA -0.188 4.339 4.527 0.001 0.000 0.299 147 F C 2.123 177.941 175.800 0.030 0.000 1.097 147 F CA 2.113 60.100 58.000 -0.022 0.000 1.264 147 F CB -0.675 38.307 39.000 -0.030 0.000 1.001 147 F HN -0.022 nan 8.300 nan 0.000 0.479 148 V N -1.667 118.067 119.914 -0.300 0.000 3.406 148 V HA -0.010 4.111 4.120 0.001 0.000 0.263 148 V C 2.317 178.214 176.094 -0.328 0.000 1.172 148 V CA 1.451 63.505 62.300 -0.411 0.000 1.140 148 V CB -1.560 30.047 31.823 -0.360 0.000 0.784 148 V HN 0.516 nan 8.190 nan 0.000 0.467 149 H N 2.299 121.141 119.070 -0.381 0.000 2.255 149 H HA -0.248 4.308 4.556 0.001 0.000 0.290 149 H C 1.876 176.902 175.328 -0.504 0.000 1.087 149 H CA 2.811 58.584 56.048 -0.459 0.000 1.213 149 H CB -0.278 29.302 29.762 -0.304 0.000 1.349 149 H HN 0.434 nan 8.280 nan 0.000 0.487 150 D N -0.742 119.364 120.400 -0.491 0.000 2.309 150 D HA -0.128 4.513 4.640 0.001 0.000 0.212 150 D C 1.186 177.086 176.300 -0.667 0.000 0.968 150 D CA 1.014 54.662 54.000 -0.586 0.000 0.882 150 D CB -0.170 40.233 40.800 -0.661 0.000 0.918 150 D HN 0.623 nan 8.370 nan 0.000 0.503 151 Y N -0.282 119.893 120.300 -0.208 0.000 2.481 151 Y HA 0.252 4.802 4.550 0.001 0.000 0.258 151 Y C 2.045 177.833 175.900 -0.186 0.000 1.103 151 Y CA -0.202 57.784 58.100 -0.190 0.000 1.287 151 Y CB -0.219 38.114 38.460 -0.211 0.000 1.108 151 Y HN 0.019 nan 8.280 nan 0.000 0.529 152 I N -3.315 117.149 120.570 -0.176 0.000 4.181 152 I HA 0.309 4.479 4.170 0.001 0.000 0.331 152 I C -0.173 175.951 176.117 0.012 0.000 1.312 152 I CA 0.099 61.336 61.300 -0.105 0.000 1.146 152 I CB 0.125 38.059 38.000 -0.110 0.000 1.074 152 I HN -0.037 nan 8.210 nan 0.000 0.402 153 H N 1.683 120.577 119.070 -0.294 0.000 2.466 153 H HA 0.227 4.783 4.556 0.001 0.000 0.338 153 H C -0.844 174.347 175.328 -0.229 0.000 1.091 153 H CA -0.845 55.024 56.048 -0.298 0.000 1.207 153 H CB 2.056 31.516 29.762 -0.503 0.000 1.466 153 H HN 0.037 nan 8.280 nan 0.000 0.493 154 D N 2.592 122.977 120.400 -0.025 0.000 2.941 154 D HA -0.049 4.591 4.640 0.001 0.000 0.236 154 D C -0.633 175.650 176.300 -0.027 0.000 1.147 154 D CA 0.404 54.383 54.000 -0.034 0.000 0.975 154 D CB -0.250 40.530 40.800 -0.033 0.000 1.162 154 D HN 0.518 nan 8.370 nan 0.000 0.444 155 D N 1.217 121.601 120.400 -0.026 0.000 2.362 155 D HA -0.002 4.638 4.640 0.001 0.000 0.228 155 D C -0.932 175.406 176.300 0.064 0.000 1.326 155 D CA -0.501 53.512 54.000 0.022 0.000 0.927 155 D CB 0.807 41.644 40.800 0.062 0.000 1.501 155 D HN -0.147 nan 8.370 nan 0.000 0.519 156 V N 3.980 123.901 119.914 0.012 0.000 2.585 156 V HA 0.115 4.236 4.120 0.001 0.000 0.296 156 V C 1.098 177.201 176.094 0.014 0.000 1.035 156 V CA 0.084 62.384 62.300 -0.001 0.000 1.084 156 V CB 0.982 32.780 31.823 -0.041 0.000 0.953 156 V HN 0.444 nan 8.190 nan 0.000 0.483 157 L N 4.646 125.857 121.223 -0.020 0.000 2.418 157 L HA 0.342 4.683 4.340 0.001 0.000 0.265 157 L C 0.849 177.678 176.870 -0.069 0.000 1.143 157 L CA -0.111 54.678 54.840 -0.085 0.000 0.809 157 L CB 1.369 43.305 42.059 -0.206 0.000 1.124 157 L HN 0.835 nan 8.230 nan 0.000 0.456 158 S N 1.308 116.971 115.700 -0.061 0.000 2.617 158 S HA 0.153 4.623 4.470 0.001 0.000 0.269 158 S C 0.980 175.545 174.600 -0.058 0.000 1.292 158 S CA -0.920 57.250 58.200 -0.050 0.000 1.010 158 S CB 1.300 64.477 63.200 -0.039 0.000 0.944 158 S HN 0.683 nan 8.310 nan 0.000 0.536 159 K N 1.395 121.766 120.400 -0.047 0.000 2.107 159 K HA -0.210 4.111 4.320 0.001 0.000 0.211 159 K C 1.881 178.453 176.600 -0.046 0.000 1.049 159 K CA 2.191 58.450 56.287 -0.045 0.000 0.927 159 K CB -1.588 30.891 32.500 -0.036 0.000 0.714 159 K HN 0.684 nan 8.250 nan 0.000 0.452 160 S N 1.733 117.408 115.700 -0.042 0.000 2.357 160 S HA -0.026 4.444 4.470 0.001 0.000 0.221 160 S C 1.921 176.492 174.600 -0.048 0.000 1.031 160 S CA 0.610 58.787 58.200 -0.039 0.000 0.982 160 S CB -0.143 63.038 63.200 -0.032 0.000 0.853 160 S HN 0.263 nan 8.310 nan 0.000 0.458 161 K N 1.365 121.731 120.400 -0.057 0.000 2.103 161 K HA -0.086 4.234 4.320 0.001 0.000 0.207 161 K C 2.383 178.930 176.600 -0.089 0.000 1.048 161 K CA 1.257 57.501 56.287 -0.072 0.000 0.930 161 K CB -0.249 32.199 32.500 -0.087 0.000 0.716 161 K HN 0.393 nan 8.250 nan 0.000 0.444 162 R N 0.862 121.307 120.500 -0.092 0.000 2.090 162 R HA -0.080 4.260 4.340 0.001 0.000 0.228 162 R C 2.366 178.624 176.300 -0.070 0.000 1.110 162 R CA 0.897 56.938 56.100 -0.098 0.000 0.973 162 R CB 0.105 30.349 30.300 -0.092 0.000 0.869 162 R HN 0.068 nan 8.270 nan 0.000 0.440 163 Q N 0.545 120.312 119.800 -0.055 0.000 2.119 163 Q HA 0.037 4.378 4.340 0.001 0.000 0.201 163 Q C 0.614 176.591 176.000 -0.039 0.000 0.972 163 Q CA 1.198 56.975 55.803 -0.042 0.000 0.847 163 Q CB -0.232 28.485 28.738 -0.035 0.000 0.903 163 Q HN 0.380 nan 8.270 nan 0.000 0.433 167 E N 0.124 120.311 120.200 -0.022 0.000 2.150 167 E HA -0.133 4.218 4.350 0.001 0.000 0.193 167 E C 1.450 178.043 176.600 -0.012 0.000 0.985 167 E CA 1.894 58.285 56.400 -0.015 0.000 0.814 167 E CB 0.149 29.840 29.700 -0.015 0.000 0.752 167 E HN 0.519 nan 8.360 nan 0.000 0.466 168 T N 1.135 115.680 114.554 -0.014 0.000 2.777 168 T HA -0.103 4.247 4.350 0.001 0.000 0.266 168 T C 1.957 176.652 174.700 -0.007 0.000 1.040 168 T CA 0.820 62.914 62.100 -0.011 0.000 1.141 168 T CB -0.129 68.731 68.868 -0.014 0.000 0.868 168 T HN 0.102 nan 8.240 nan 0.000 0.444 169 I N 0.764 121.328 120.570 -0.009 0.000 2.226 169 I HA -0.117 4.053 4.170 0.001 0.000 0.245 169 I C 2.308 178.423 176.117 -0.003 0.000 1.100 169 I CA 1.124 62.420 61.300 -0.007 0.000 1.374 169 I CB -0.430 37.565 38.000 -0.009 0.000 1.057 169 I HN 0.171 nan 8.210 nan 0.000 0.413 170 L N 0.405 121.626 121.223 -0.003 0.000 2.042 170 L HA -0.234 4.106 4.340 0.001 0.000 0.210 170 L C 2.574 179.447 176.870 0.005 0.000 1.076 170 L CA 1.570 56.411 54.840 0.002 0.000 0.749 170 L CB -0.673 41.387 42.059 0.001 0.000 0.893 170 L HN 0.301 nan 8.230 nan 0.000 0.432 171 E N 0.286 120.488 120.200 0.003 0.000 2.049 171 E HA -0.291 4.060 4.350 0.001 0.000 0.198 171 E C 2.128 178.733 176.600 0.007 0.000 1.007 171 E CA 1.210 57.614 56.400 0.005 0.000 0.809 171 E CB -0.337 29.365 29.700 0.003 0.000 0.749 171 E HN 0.417 nan 8.360 nan 0.000 0.450 172 L N 1.290 122.515 121.223 0.004 0.000 2.651 172 L HA -0.049 4.291 4.340 0.001 0.000 0.236 172 L C 0.818 177.690 176.870 0.002 0.000 1.173 172 L CA -0.156 54.686 54.840 0.004 0.000 0.843 172 L CB -0.026 42.033 42.059 0.001 0.000 0.964 172 L HN 0.233 nan 8.230 nan 0.000 0.454 173 I N 1.671 122.244 120.570 0.006 0.000 2.452 173 I HA 0.133 4.304 4.170 0.001 0.000 0.287 173 I C -1.430 174.697 176.117 0.016 0.000 1.079 173 I CA -1.380 59.925 61.300 0.007 0.000 1.387 173 I CB 0.828 38.838 38.000 0.017 0.000 1.404 173 I HN -0.006 nan 8.210 nan 0.000 0.522 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.125 63.100 0.042 0.000 0.800 174 P CB 0.000 31.706 31.700 0.011 0.000 0.726