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 1wpb_1_E DATA FIRST_RESID 3 DATA SEQUENCE QESTMEMTNA QRLILSNQYK MMTMLDPANA ERYRRLQTII ERGYGLQMRE DATA SEQUENCE LDREFGELKE ETCRTIIDIM EMYHALHVSW SNLQDQQSID ERRVTFLGFD DATA SEQUENCE AATEARYLGY VRFMVNVEGR YTHFDAGTHG FNAQTPMWEK YQRMLNVWHA DATA SEQUENCE CPRQYHLSAN EINQIINA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.985 176.000 -0.024 0.000 1.003 3 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 3 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 4 E N 1.121 121.302 120.200 -0.031 0.000 2.481 4 E HA 0.068 4.418 4.350 0.000 0.000 0.263 4 E C -0.230 176.354 176.600 -0.026 0.000 0.992 4 E CA 0.393 56.778 56.400 -0.026 0.000 0.938 4 E CB 0.547 30.229 29.700 -0.029 0.000 0.933 4 E HN 0.387 nan 8.360 nan 0.000 0.453 5 S N 1.458 117.153 115.700 -0.008 0.000 2.592 5 S HA 0.007 4.477 4.470 0.000 0.000 0.271 5 S C 1.516 176.117 174.600 0.002 0.000 1.326 5 S CA -0.021 58.183 58.200 0.007 0.000 1.024 5 S CB 1.213 64.424 63.200 0.018 0.000 0.921 5 S HN 0.638 nan 8.310 nan 0.000 0.527 6 T N 2.743 117.307 114.554 0.018 0.000 2.803 6 T HA -0.192 4.158 4.350 0.000 0.000 0.269 6 T C 1.812 176.527 174.700 0.026 0.000 1.052 6 T CA 1.738 63.852 62.100 0.023 0.000 1.136 6 T CB -0.575 68.330 68.868 0.062 0.000 0.864 6 T HN 0.677 nan 8.240 nan 0.000 0.467 7 M N 0.986 120.604 119.600 0.030 0.000 2.267 7 M HA -0.037 4.443 4.480 0.000 0.000 0.263 7 M C 1.937 178.248 176.300 0.018 0.000 1.063 7 M CA 1.593 56.910 55.300 0.029 0.000 1.090 7 M CB -0.395 32.223 32.600 0.030 0.000 1.392 7 M HN 0.401 nan 8.290 nan 0.000 0.422 8 E N 0.597 120.803 120.200 0.009 0.000 2.465 8 E HA 0.083 4.433 4.350 0.000 0.000 0.191 8 E C 0.480 177.078 176.600 -0.003 0.000 1.053 8 E CA -0.305 56.097 56.400 0.002 0.000 0.869 8 E CB -0.096 29.602 29.700 -0.002 0.000 0.977 8 E HN 0.554 nan 8.360 nan 0.000 0.483 9 M N 0.711 120.309 119.600 -0.003 0.000 2.240 9 M HA 0.126 4.606 4.480 0.000 0.000 0.317 9 M C 0.593 176.890 176.300 -0.006 0.000 1.087 9 M CA -0.060 55.234 55.300 -0.009 0.000 1.176 9 M CB 0.299 32.895 32.600 -0.008 0.000 1.439 9 M HN -0.184 nan 8.290 nan 0.000 0.452 10 T N -0.602 113.946 114.554 -0.010 0.000 2.816 10 T HA 0.241 4.591 4.350 0.000 0.000 0.282 10 T C 0.837 175.534 174.700 -0.006 0.000 0.993 10 T CA -0.557 61.538 62.100 -0.008 0.000 0.994 10 T CB 0.541 69.402 68.868 -0.011 0.000 1.025 10 T HN 0.764 nan 8.240 nan 0.000 0.529 11 N N 0.692 119.389 118.700 -0.005 0.000 2.166 11 N HA -0.058 4.682 4.740 0.000 0.000 0.186 11 N C 2.197 177.703 175.510 -0.007 0.000 1.019 11 N CA 1.469 54.516 53.050 -0.005 0.000 0.856 11 N CB -1.059 37.426 38.487 -0.004 0.000 0.993 11 N HN 0.821 nan 8.380 nan 0.000 0.426 12 A N 1.031 123.845 122.820 -0.010 0.000 1.908 12 A HA -0.213 4.107 4.320 0.000 0.000 0.218 12 A C 2.149 179.724 177.584 -0.016 0.000 1.181 12 A CA 1.519 53.549 52.037 -0.013 0.000 0.627 12 A CB -0.628 18.363 19.000 -0.015 0.000 0.818 12 A HN 0.371 nan 8.150 nan 0.000 0.445 13 Q N -0.913 118.877 119.800 -0.016 0.000 2.079 13 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 13 Q C 2.364 178.358 176.000 -0.010 0.000 0.974 13 Q CA 1.137 56.928 55.803 -0.020 0.000 0.840 13 Q CB -0.172 28.552 28.738 -0.023 0.000 0.898 13 Q HN 0.530 nan 8.270 nan 0.000 0.430 14 R N 0.384 120.884 120.500 0.000 0.000 2.091 14 R HA -0.163 4.177 4.340 0.000 0.000 0.238 14 R C 2.280 178.588 176.300 0.013 0.000 1.136 14 R CA 1.014 57.122 56.100 0.014 0.000 0.959 14 R CB -0.720 29.586 30.300 0.010 0.000 0.856 14 R HN 0.230 nan 8.270 nan 0.000 0.437 15 L N 1.279 122.502 121.223 0.000 0.000 2.056 15 L HA -0.081 4.259 4.340 0.000 0.000 0.207 15 L C 2.207 179.068 176.870 -0.015 0.000 1.078 15 L CA 1.424 56.262 54.840 -0.003 0.000 0.749 15 L CB -0.421 41.633 42.059 -0.008 0.000 0.901 15 L HN 0.062 nan 8.230 nan 0.000 0.433 16 I N -1.128 119.426 120.570 -0.027 0.000 2.163 16 I HA -0.360 3.810 4.170 0.000 0.000 0.243 16 I C 2.404 178.475 176.117 -0.076 0.000 1.085 16 I CA 1.491 62.761 61.300 -0.049 0.000 1.347 16 I CB -0.360 37.610 38.000 -0.050 0.000 1.044 16 I HN 0.260 nan 8.210 nan 0.000 0.408 17 L N -0.361 120.826 121.223 -0.059 0.000 2.027 17 L HA -0.226 4.114 4.340 0.000 0.000 0.206 17 L C 2.785 179.618 176.870 -0.062 0.000 1.074 17 L CA 1.499 56.279 54.840 -0.099 0.000 0.745 17 L CB -0.573 41.502 42.059 0.027 0.000 0.898 17 L HN 0.258 nan 8.230 nan 0.000 0.433 18 S N 0.249 115.989 115.700 0.066 0.000 2.365 18 S HA -0.230 4.240 4.470 0.000 0.000 0.225 18 S C 1.863 176.493 174.600 0.051 0.000 1.039 18 S CA 1.933 60.205 58.200 0.119 0.000 1.033 18 S CB -0.279 62.964 63.200 0.072 0.000 0.887 18 S HN 0.435 nan 8.310 nan 0.000 0.447 19 N N 1.262 119.955 118.700 -0.012 0.000 2.104 19 N HA -0.111 4.629 4.740 0.000 0.000 0.190 19 N C 1.934 177.391 175.510 -0.088 0.000 1.024 19 N CA 1.425 54.453 53.050 -0.037 0.000 0.853 19 N CB -0.651 37.809 38.487 -0.044 0.000 1.008 19 N HN 0.635 nan 8.380 nan 0.000 0.424 20 Q N -0.535 119.159 119.800 -0.177 0.000 2.096 20 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 20 Q C 1.659 177.468 176.000 -0.320 0.000 0.982 20 Q CA 1.291 56.917 55.803 -0.295 0.000 0.850 20 Q CB -0.254 28.220 28.738 -0.440 0.000 0.901 20 Q HN 0.475 nan 8.270 nan 0.000 0.422 21 Y N 0.972 121.232 120.300 -0.067 0.000 2.224 21 Y HA -0.168 4.382 4.550 0.000 0.000 0.289 21 Y C 2.124 177.989 175.900 -0.059 0.000 1.146 21 Y CA 0.937 58.999 58.100 -0.062 0.000 1.182 21 Y CB -0.158 38.323 38.460 0.035 0.000 0.983 21 Y HN 0.012 nan 8.280 nan 0.000 0.524 22 K N -0.443 120.007 120.400 0.084 0.000 2.026 22 K HA -0.181 4.139 4.320 0.000 0.000 0.208 22 K C 2.114 178.709 176.600 -0.009 0.000 1.048 22 K CA 1.747 58.061 56.287 0.044 0.000 0.929 22 K CB -0.306 32.211 32.500 0.029 0.000 0.713 22 K HN 0.293 nan 8.250 nan 0.000 0.439 23 M N 0.194 119.759 119.600 -0.058 0.000 2.159 23 M HA -0.172 4.308 4.480 0.000 0.000 0.263 23 M C 2.260 178.483 176.300 -0.129 0.000 1.063 23 M CA 1.636 56.887 55.300 -0.082 0.000 1.110 23 M CB -0.292 32.249 32.600 -0.098 0.000 1.374 23 M HN 0.190 nan 8.290 nan 0.000 0.411 24 M N -0.820 118.632 119.600 -0.247 0.000 2.213 24 M HA -0.166 4.314 4.480 0.000 0.000 0.263 24 M C 1.986 178.102 176.300 -0.307 0.000 1.062 24 M CA 1.536 56.545 55.300 -0.485 0.000 1.105 24 M CB -0.617 31.363 32.600 -1.033 0.000 1.385 24 M HN 0.242 nan 8.290 nan 0.000 0.417 25 T N 0.461 114.980 114.554 -0.058 0.000 2.821 25 T HA -0.072 4.278 4.350 0.000 0.000 0.267 25 T C 1.733 176.487 174.700 0.090 0.000 1.046 25 T CA 1.201 63.400 62.100 0.165 0.000 1.139 25 T CB -0.129 68.847 68.868 0.180 0.000 0.871 25 T HN 0.375 nan 8.240 nan 0.000 0.454 26 M N 0.392 120.010 119.600 0.030 0.000 2.175 26 M HA 0.048 4.528 4.480 0.000 0.000 0.264 26 M C 2.012 178.324 176.300 0.020 0.000 1.063 26 M CA 1.481 56.794 55.300 0.021 0.000 1.119 26 M CB -0.435 32.166 32.600 0.002 0.000 1.377 26 M HN 0.176 nan 8.290 nan 0.000 0.415 27 L N -0.978 120.245 121.223 -0.000 0.000 2.240 27 L HA -0.047 4.293 4.340 0.000 0.000 0.211 27 L C 0.471 177.367 176.870 0.044 0.000 1.106 27 L CA 0.501 55.344 54.840 0.005 0.000 0.793 27 L CB -0.021 42.020 42.059 -0.030 0.000 0.927 27 L HN 0.192 nan 8.230 nan 0.000 0.446 28 D N -1.482 118.974 120.400 0.093 0.000 2.735 28 D HA 0.164 4.804 4.640 0.000 0.000 0.291 28 D C -1.903 174.529 176.300 0.221 0.000 1.205 28 D CA -1.640 52.465 54.000 0.175 0.000 0.777 28 D CB 0.765 41.725 40.800 0.266 0.000 1.234 28 D HN -0.193 nan 8.370 nan 0.000 0.520 29 P HA -0.166 nan 4.420 nan 0.000 0.217 29 P C 1.304 178.652 177.300 0.080 0.000 1.151 29 P CA 1.520 64.683 63.100 0.106 0.000 0.849 29 P CB 0.252 31.991 31.700 0.065 0.000 0.787 30 A N -0.784 122.074 122.820 0.064 0.000 2.024 30 A HA -0.170 4.150 4.320 0.000 0.000 0.220 30 A C 1.789 179.364 177.584 -0.016 0.000 1.164 30 A CA 1.549 53.601 52.037 0.025 0.000 0.643 30 A CB -0.968 18.047 19.000 0.024 0.000 0.806 30 A HN 0.186 nan 8.150 nan 0.000 0.451 31 N N -0.583 118.100 118.700 -0.028 0.000 2.273 31 N HA 0.295 5.035 4.740 0.000 0.000 0.231 31 N C 1.321 176.585 175.510 -0.409 0.000 1.134 31 N CA 0.692 53.583 53.050 -0.264 0.000 0.856 31 N CB 0.397 38.645 38.487 -0.399 0.000 1.068 31 N HN 0.416 nan 8.380 nan 0.000 0.510 32 A N 1.278 124.056 122.820 -0.071 0.000 1.948 32 A HA -0.197 4.123 4.320 0.000 0.000 0.220 32 A C 2.040 179.593 177.584 -0.051 0.000 1.177 32 A CA 1.297 53.361 52.037 0.046 0.000 0.636 32 A CB -0.254 18.791 19.000 0.074 0.000 0.815 32 A HN 0.313 nan 8.150 nan 0.000 0.449 33 E N -0.704 119.435 120.200 -0.102 0.000 2.085 33 E HA -0.230 4.120 4.350 0.000 0.000 0.194 33 E C 2.363 178.876 176.600 -0.144 0.000 0.994 33 E CA 1.356 57.698 56.400 -0.097 0.000 0.801 33 E CB -0.187 29.462 29.700 -0.085 0.000 0.743 33 E HN 0.595 nan 8.360 nan 0.000 0.453 34 R N -0.281 120.057 120.500 -0.270 0.000 2.075 34 R HA -0.122 4.218 4.340 0.000 0.000 0.232 34 R C 2.289 178.445 176.300 -0.239 0.000 1.126 34 R CA 1.318 57.243 56.100 -0.292 0.000 0.963 34 R CB -0.223 29.830 30.300 -0.411 0.000 0.858 34 R HN 0.235 nan 8.270 nan 0.000 0.435 35 Y N 0.090 120.365 120.300 -0.041 0.000 2.242 35 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 35 Y C 2.393 178.210 175.900 -0.138 0.000 1.137 35 Y CA 0.771 58.839 58.100 -0.054 0.000 1.181 35 Y CB -0.461 38.075 38.460 0.128 0.000 0.989 35 Y HN -0.108 nan 8.280 nan 0.000 0.527 36 R N 1.245 121.772 120.500 0.045 0.000 2.092 36 R HA -0.105 4.235 4.340 0.000 0.000 0.231 36 R C 2.361 178.624 176.300 -0.062 0.000 1.119 36 R CA 1.473 57.577 56.100 0.007 0.000 0.970 36 R CB -0.546 29.763 30.300 0.016 0.000 0.864 36 R HN 0.373 nan 8.270 nan 0.000 0.440 37 R N -0.054 120.394 120.500 -0.086 0.000 2.080 37 R HA -0.101 4.239 4.340 0.000 0.000 0.236 37 R C 2.165 178.379 176.300 -0.144 0.000 1.137 37 R CA 1.857 57.906 56.100 -0.086 0.000 0.943 37 R CB -0.500 29.754 30.300 -0.076 0.000 0.846 37 R HN 0.275 nan 8.270 nan 0.000 0.431 38 L N 0.720 121.777 121.223 -0.276 0.000 2.042 38 L HA -0.216 4.124 4.340 0.000 0.000 0.210 38 L C 2.969 179.590 176.870 -0.414 0.000 1.076 38 L CA 1.702 56.268 54.840 -0.457 0.000 0.749 38 L CB -0.574 40.915 42.059 -0.949 0.000 0.893 38 L HN 0.448 nan 8.230 nan 0.000 0.432 39 Q N -0.412 119.171 119.800 -0.361 0.000 2.096 39 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 39 Q C 2.075 178.028 176.000 -0.078 0.000 0.982 39 Q CA 2.368 58.126 55.803 -0.076 0.000 0.850 39 Q CB -0.028 28.730 28.738 0.032 0.000 0.901 39 Q HN 0.467 nan 8.270 nan 0.000 0.422 40 T N 1.165 115.653 114.554 -0.110 0.000 2.708 40 T HA -0.144 4.206 4.350 0.000 0.000 0.266 40 T C 1.823 176.360 174.700 -0.272 0.000 1.037 40 T CA 1.460 63.465 62.100 -0.158 0.000 1.146 40 T CB -0.230 68.575 68.868 -0.106 0.000 0.865 40 T HN 0.271 nan 8.240 nan 0.000 0.435 41 I N 0.779 121.242 120.570 -0.180 0.000 2.163 41 I HA -0.171 3.999 4.170 0.000 0.000 0.243 41 I C 2.207 178.250 176.117 -0.123 0.000 1.085 41 I CA 1.018 62.238 61.300 -0.134 0.000 1.347 41 I CB -0.343 37.658 38.000 0.003 0.000 1.044 41 I HN 0.200 nan 8.210 nan 0.000 0.408 42 I N 0.559 121.090 120.570 -0.066 0.000 2.202 42 I HA -0.231 3.939 4.170 0.000 0.000 0.242 42 I C 2.474 178.561 176.117 -0.049 0.000 1.091 42 I CA 1.707 63.001 61.300 -0.010 0.000 1.368 42 I CB -1.309 36.744 38.000 0.088 0.000 1.058 42 I HN 0.332 nan 8.210 nan 0.000 0.410 43 E N 0.603 120.757 120.200 -0.078 0.000 2.072 43 E HA -0.164 4.186 4.350 0.000 0.000 0.191 43 E C 2.202 178.720 176.600 -0.136 0.000 0.985 43 E CA 0.897 57.247 56.400 -0.082 0.000 0.801 43 E CB -0.083 29.574 29.700 -0.071 0.000 0.750 43 E HN 0.457 nan 8.360 nan 0.000 0.452 44 R N -0.183 120.152 120.500 -0.275 0.000 2.275 44 R HA 0.052 4.392 4.340 0.000 0.000 0.199 44 R C 0.925 177.097 176.300 -0.214 0.000 0.989 44 R CA 0.493 56.377 56.100 -0.359 0.000 1.016 44 R CB 0.193 29.992 30.300 -0.835 0.000 0.918 44 R HN 0.180 nan 8.270 nan 0.000 0.473 45 G N 1.622 110.338 108.800 -0.140 0.000 2.314 45 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 45 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 45 G C -0.597 174.379 174.900 0.126 0.000 1.059 45 G CA -0.182 44.916 45.100 -0.004 0.000 0.982 45 G HN 0.245 nan 8.290 nan 0.000 0.505 46 Y N 0.520 120.825 120.300 0.009 0.000 2.637 46 Y HA 0.377 4.927 4.550 0.000 0.000 0.350 46 Y C 1.817 177.721 175.900 0.008 0.000 1.069 46 Y CA -0.475 57.628 58.100 0.005 0.000 1.397 46 Y CB 0.658 39.117 38.460 -0.001 0.000 1.163 46 Y HN 0.165 nan 8.280 nan 0.000 0.527 47 G N 3.041 111.934 108.800 0.155 0.000 2.421 47 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 47 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 47 G C 1.587 176.524 174.900 0.062 0.000 1.143 47 G CA 0.385 45.537 45.100 0.087 0.000 0.784 47 G HN 0.594 nan 8.290 nan 0.000 0.541 48 L N 0.515 121.762 121.223 0.040 0.000 1.994 48 L HA -0.037 4.303 4.340 0.000 0.000 0.208 48 L C 2.786 179.677 176.870 0.036 0.000 1.071 48 L CA 2.088 56.938 54.840 0.018 0.000 0.745 48 L CB -0.792 41.257 42.059 -0.017 0.000 0.892 48 L HN 0.182 nan 8.230 nan 0.000 0.431 49 Q N -1.169 118.667 119.800 0.060 0.000 2.170 49 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 49 Q C 2.179 178.224 176.000 0.074 0.000 0.976 49 Q CA 2.000 57.843 55.803 0.068 0.000 0.858 49 Q CB -0.326 28.473 28.738 0.102 0.000 0.907 49 Q HN 0.526 nan 8.270 nan 0.000 0.433 50 M N -0.574 119.078 119.600 0.087 0.000 2.117 50 M HA -0.185 4.295 4.480 0.000 0.000 0.262 50 M C 2.210 178.555 176.300 0.075 0.000 1.065 50 M CA 1.480 56.830 55.300 0.083 0.000 1.114 50 M CB -0.195 32.452 32.600 0.078 0.000 1.361 50 M HN 0.104 nan 8.290 nan 0.000 0.408 51 R N 0.861 121.396 120.500 0.058 0.000 2.091 51 R HA -0.178 4.162 4.340 0.000 0.000 0.238 51 R C 1.722 178.051 176.300 0.050 0.000 1.136 51 R CA 1.834 57.963 56.100 0.049 0.000 0.959 51 R CB -0.121 30.198 30.300 0.032 0.000 0.856 51 R HN 0.425 nan 8.270 nan 0.000 0.437 52 E N 0.381 120.606 120.200 0.042 0.000 2.110 52 E HA -0.189 4.161 4.350 0.000 0.000 0.193 52 E C 2.070 178.694 176.600 0.039 0.000 0.988 52 E CA 1.278 57.695 56.400 0.028 0.000 0.804 52 E CB -0.089 29.621 29.700 0.018 0.000 0.745 52 E HN 0.376 nan 8.360 nan 0.000 0.458 53 L N 1.294 122.562 121.223 0.075 0.000 2.012 53 L HA -0.237 4.103 4.340 0.000 0.000 0.210 53 L C 2.017 179.007 176.870 0.201 0.000 1.073 53 L CA 1.089 56.005 54.840 0.127 0.000 0.748 53 L CB -0.432 41.732 42.059 0.176 0.000 0.891 53 L HN 0.108 nan 8.230 nan 0.000 0.431 54 D N -0.096 120.420 120.400 0.192 0.000 2.158 54 D HA -0.186 4.454 4.640 0.000 0.000 0.197 54 D C 2.240 178.644 176.300 0.174 0.000 0.995 54 D CA 1.080 55.212 54.000 0.219 0.000 0.846 54 D CB -0.203 40.665 40.800 0.114 0.000 0.941 54 D HN 0.217 nan 8.370 nan 0.000 0.456 55 R N 0.794 121.337 120.500 0.071 0.000 2.235 55 R HA -0.006 4.334 4.340 0.000 0.000 0.213 55 R C 1.712 177.974 176.300 -0.064 0.000 1.059 55 R CA 0.265 56.371 56.100 0.010 0.000 0.997 55 R CB -0.342 29.955 30.300 -0.005 0.000 0.884 55 R HN 0.470 nan 8.270 nan 0.000 0.462 56 E N -0.232 119.871 120.200 -0.161 0.000 2.478 56 E HA -0.031 4.319 4.350 0.000 0.000 0.198 56 E C -0.489 175.747 176.600 -0.606 0.000 1.046 56 E CA 0.425 56.580 56.400 -0.409 0.000 0.870 56 E CB 0.054 29.401 29.700 -0.587 0.000 0.818 56 E HN 0.084 nan 8.360 nan 0.000 0.527 57 F N 0.325 120.273 119.950 -0.003 0.000 2.444 57 F HA 0.468 4.995 4.527 0.000 0.000 0.342 57 F C 0.867 176.654 175.800 -0.022 0.000 1.121 57 F CA -0.821 57.173 58.000 -0.010 0.000 0.997 57 F CB 1.809 40.806 39.000 -0.005 0.000 1.130 57 F HN -0.225 nan 8.300 nan 0.000 0.454 58 G N 1.386 110.246 108.800 0.099 0.000 2.887 58 G HA2 0.623 4.583 3.960 0.000 0.000 0.277 58 G HA3 0.623 4.583 3.960 0.000 0.000 0.277 58 G C -1.565 173.351 174.900 0.027 0.000 1.346 58 G CA -0.498 44.621 45.100 0.032 0.000 1.058 58 G HN 0.498 nan 8.290 nan 0.000 0.535 59 E N -0.703 119.488 120.200 -0.015 0.000 2.290 59 E HA 0.411 4.761 4.350 0.000 0.000 0.274 59 E C -2.279 174.283 176.600 -0.063 0.000 0.889 59 E CA -0.747 55.634 56.400 -0.032 0.000 0.760 59 E CB 2.185 31.869 29.700 -0.027 0.000 1.206 59 E HN 0.312 nan 8.360 nan 0.000 0.419 60 L N 4.178 125.346 121.223 -0.090 0.000 2.388 60 L HA 0.430 4.770 4.340 0.000 0.000 0.267 60 L C -0.542 176.246 176.870 -0.136 0.000 0.995 60 L CA -0.389 54.373 54.840 -0.131 0.000 0.864 60 L CB 1.039 42.971 42.059 -0.211 0.000 1.216 60 L HN 0.506 nan 8.230 nan 0.000 0.430 61 K N 2.383 122.726 120.400 -0.095 0.000 2.440 61 K HA -0.044 4.276 4.320 0.000 0.000 0.270 61 K C 1.081 177.634 176.600 -0.079 0.000 0.980 61 K CA 0.561 56.807 56.287 -0.068 0.000 0.953 61 K CB 0.646 33.122 32.500 -0.040 0.000 0.925 61 K HN 0.699 nan 8.250 nan 0.000 0.497 62 E N 2.235 122.407 120.200 -0.047 0.000 2.097 62 E HA -0.289 4.061 4.350 0.000 0.000 0.196 62 E C 0.970 177.562 176.600 -0.012 0.000 1.000 62 E CA 1.388 57.769 56.400 -0.031 0.000 0.804 62 E CB 0.249 29.947 29.700 -0.003 0.000 0.740 62 E HN 0.464 nan 8.360 nan 0.000 0.454 63 E N -0.044 120.159 120.200 0.005 0.000 2.106 63 E HA -0.125 4.225 4.350 0.000 0.000 0.192 63 E C 2.183 178.819 176.600 0.060 0.000 0.984 63 E CA 1.516 57.940 56.400 0.039 0.000 0.806 63 E CB -0.360 29.370 29.700 0.049 0.000 0.750 63 E HN 0.349 nan 8.360 nan 0.000 0.458 64 T N 1.064 115.631 114.554 0.023 0.000 2.708 64 T HA -0.156 4.194 4.350 0.000 0.000 0.266 64 T C 2.232 176.912 174.700 -0.032 0.000 1.037 64 T CA 1.354 63.465 62.100 0.019 0.000 1.146 64 T CB -0.609 68.197 68.868 -0.104 0.000 0.865 64 T HN 0.228 nan 8.240 nan 0.000 0.435 65 C N 1.575 120.770 119.300 -0.175 0.000 2.376 65 C HA -0.134 4.326 4.460 0.000 0.000 0.275 65 C C 2.900 177.961 174.990 0.118 0.000 1.200 65 C CA 0.764 59.631 59.018 -0.251 0.000 1.756 65 C CB -1.097 26.465 27.740 -0.296 0.000 2.050 65 C HN 0.548 nan 8.230 nan 0.000 0.460 66 R N 0.105 120.668 120.500 0.105 0.000 2.091 66 R HA -0.137 4.203 4.340 0.000 0.000 0.238 66 R C 2.172 178.564 176.300 0.155 0.000 1.136 66 R CA 1.956 58.141 56.100 0.142 0.000 0.959 66 R CB -0.810 29.553 30.300 0.105 0.000 0.856 66 R HN 0.579 nan 8.270 nan 0.000 0.437 67 T N 1.324 115.968 114.554 0.150 0.000 2.746 67 T HA -0.088 4.262 4.350 0.000 0.000 0.267 67 T C 1.906 176.688 174.700 0.135 0.000 1.039 67 T CA 1.166 63.349 62.100 0.138 0.000 1.142 67 T CB -0.148 68.811 68.868 0.153 0.000 0.866 67 T HN 0.145 nan 8.240 nan 0.000 0.444 68 I N 0.611 121.312 120.570 0.220 0.000 2.163 68 I HA -0.158 4.012 4.170 0.000 0.000 0.243 68 I C 2.223 178.420 176.117 0.134 0.000 1.085 68 I CA 1.389 62.858 61.300 0.283 0.000 1.347 68 I CB -0.403 37.853 38.000 0.427 0.000 1.044 68 I HN 0.212 nan 8.210 nan 0.000 0.408 69 I N 0.413 121.092 120.570 0.180 0.000 2.226 69 I HA -0.309 3.861 4.170 0.000 0.000 0.245 69 I C 2.209 178.364 176.117 0.063 0.000 1.100 69 I CA 1.462 62.838 61.300 0.126 0.000 1.374 69 I CB -0.427 37.702 38.000 0.215 0.000 1.057 69 I HN 0.250 nan 8.210 nan 0.000 0.413 70 D N 1.182 121.652 120.400 0.117 0.000 2.117 70 D HA -0.161 4.479 4.640 0.000 0.000 0.197 70 D C 2.142 178.443 176.300 0.001 0.000 0.987 70 D CA 1.350 55.454 54.000 0.173 0.000 0.829 70 D CB -0.056 40.901 40.800 0.261 0.000 0.961 70 D HN 0.283 nan 8.370 nan 0.000 0.460 71 I N -0.172 120.326 120.570 -0.120 0.000 2.208 71 I HA -0.288 3.882 4.170 0.000 0.000 0.245 71 I C 2.440 178.281 176.117 -0.459 0.000 1.097 71 I CA 0.936 62.050 61.300 -0.310 0.000 1.363 71 I CB -0.211 37.563 38.000 -0.377 0.000 1.051 71 I HN 0.080 nan 8.210 nan 0.000 0.413 72 M N -0.339 118.884 119.600 -0.629 0.000 2.200 72 M HA -0.176 4.304 4.480 0.000 0.000 0.265 72 M C 2.224 178.194 176.300 -0.550 0.000 1.066 72 M CA 1.413 56.194 55.300 -0.865 0.000 1.127 72 M CB -0.395 31.392 32.600 -1.354 0.000 1.379 72 M HN 0.079 nan 8.290 nan 0.000 0.420 73 E N 1.139 121.150 120.200 -0.315 0.000 2.110 73 E HA -0.191 4.159 4.350 0.000 0.000 0.193 73 E C 1.910 178.422 176.600 -0.145 0.000 0.988 73 E CA 1.344 57.786 56.400 0.069 0.000 0.804 73 E CB -0.249 29.657 29.700 0.344 0.000 0.745 73 E HN 0.452 nan 8.360 nan 0.000 0.458 74 M N -0.997 118.220 119.600 -0.639 0.000 2.117 74 M HA -0.199 4.281 4.480 0.000 0.000 0.262 74 M C 1.398 177.135 176.300 -0.938 0.000 1.065 74 M CA 1.576 55.976 55.300 -1.500 0.000 1.114 74 M CB -0.163 31.533 32.600 -1.506 0.000 1.361 74 M HN 0.194 nan 8.290 nan 0.000 0.408 75 Y N -0.756 119.235 120.300 -0.515 0.000 2.263 75 Y HA -0.231 4.319 4.550 0.000 0.000 0.292 75 Y C 2.467 178.232 175.900 -0.224 0.000 1.130 75 Y CA 1.943 59.825 58.100 -0.362 0.000 1.179 75 Y CB -0.822 37.433 38.460 -0.341 0.000 0.998 75 Y HN 0.458 nan 8.280 nan 0.000 0.532 76 H N 0.113 119.199 119.070 0.026 0.000 2.252 76 H HA -0.282 4.274 4.556 0.000 0.000 0.292 76 H C 2.259 177.647 175.328 0.099 0.000 1.082 76 H CA 2.101 58.258 56.048 0.180 0.000 1.229 76 H CB -0.631 29.360 29.762 0.383 0.000 1.353 76 H HN 0.239 nan 8.280 nan 0.000 0.488 77 A N 0.595 123.315 122.820 -0.166 0.000 1.892 77 A HA -0.179 4.141 4.320 0.000 0.000 0.218 77 A C 2.835 180.264 177.584 -0.258 0.000 1.188 77 A CA 1.979 53.848 52.037 -0.279 0.000 0.631 77 A CB -1.092 17.634 19.000 -0.457 0.000 0.822 77 A HN 0.501 nan 8.150 nan 0.000 0.447 78 L N -1.969 119.061 121.223 -0.322 0.000 2.027 78 L HA -0.171 4.169 4.340 0.000 0.000 0.206 78 L C 2.782 179.615 176.870 -0.062 0.000 1.074 78 L CA 1.617 56.311 54.840 -0.243 0.000 0.745 78 L CB -0.681 41.141 42.059 -0.395 0.000 0.898 78 L HN 0.594 nan 8.230 nan 0.000 0.433 79 H N -0.264 118.738 119.070 -0.113 0.000 2.353 79 H HA -0.122 4.434 4.556 0.000 0.000 0.300 79 H C 2.205 177.595 175.328 0.104 0.000 1.090 79 H CA 1.832 57.875 56.048 -0.009 0.000 1.327 79 H CB 0.292 30.005 29.762 -0.082 0.000 1.383 79 H HN 0.083 nan 8.280 nan 0.000 0.508 80 V N 0.319 120.293 119.914 0.100 0.000 2.295 80 V HA -0.241 3.879 4.120 0.000 0.000 0.246 80 V C 2.711 178.806 176.094 0.000 0.000 1.049 80 V CA 1.805 64.125 62.300 0.032 0.000 1.024 80 V CB -0.696 31.046 31.823 -0.134 0.000 0.648 80 V HN 0.384 nan 8.190 nan 0.000 0.447 81 S N -1.234 114.449 115.700 -0.028 0.000 2.359 81 S HA -0.310 4.160 4.470 0.000 0.000 0.222 81 S C 1.521 176.148 174.600 0.045 0.000 1.038 81 S CA 2.214 60.416 58.200 0.004 0.000 1.051 81 S CB -0.612 62.588 63.200 -0.000 0.000 0.944 81 S HN 0.769 nan 8.310 nan 0.000 0.433 82 W N 2.506 123.720 121.300 -0.143 0.000 2.338 82 W HA -0.230 4.430 4.660 0.000 0.000 0.304 82 W C 2.732 179.146 176.519 -0.176 0.000 1.212 82 W CA 1.974 59.223 57.345 -0.161 0.000 1.264 82 W CB -0.624 28.708 29.460 -0.213 0.000 1.142 82 W HN 0.376 nan 8.180 nan 0.000 0.512 83 S N -0.247 115.464 115.700 0.017 0.000 2.423 83 S HA -0.177 4.293 4.470 0.000 0.000 0.231 83 S C 1.447 175.925 174.600 -0.204 0.000 1.014 83 S CA 1.390 59.490 58.200 -0.167 0.000 0.965 83 S CB -0.841 62.380 63.200 0.035 0.000 0.785 83 S HN 0.452 nan 8.310 nan 0.000 0.495 84 N N 0.841 119.475 118.700 -0.110 0.000 2.314 84 N HA 0.239 4.979 4.740 0.000 0.000 0.200 84 N C -0.584 174.865 175.510 -0.101 0.000 1.135 84 N CA -0.007 53.002 53.050 -0.069 0.000 0.835 84 N CB 0.148 38.652 38.487 0.028 0.000 0.989 84 N HN 0.452 nan 8.380 nan 0.000 0.478 85 L N 1.882 122.988 121.223 -0.195 0.000 2.369 85 L HA 0.089 4.429 4.340 0.000 0.000 0.279 85 L C 1.273 178.031 176.870 -0.187 0.000 1.108 85 L CA -0.098 54.632 54.840 -0.183 0.000 0.852 85 L CB 0.858 42.769 42.059 -0.247 0.000 1.169 85 L HN -0.086 nan 8.230 nan 0.000 0.452 86 Q N 1.676 121.406 119.800 -0.115 0.000 2.329 86 Q HA 0.078 4.418 4.340 0.000 0.000 0.208 86 Q C -0.491 175.453 176.000 -0.092 0.000 0.934 86 Q CA 0.293 56.037 55.803 -0.098 0.000 0.951 86 Q CB 0.083 28.783 28.738 -0.062 0.000 1.017 86 Q HN 0.657 nan 8.270 nan 0.000 0.490 87 D N -0.746 119.587 120.400 -0.111 0.000 2.442 87 D HA 0.115 4.755 4.640 0.000 0.000 0.254 87 D C 0.985 177.239 176.300 -0.077 0.000 1.069 87 D CA -0.533 53.418 54.000 -0.080 0.000 1.017 87 D CB 1.072 41.831 40.800 -0.069 0.000 1.172 87 D HN -0.191 nan 8.370 nan 0.000 0.561 88 Q N 0.026 119.797 119.800 -0.049 0.000 2.045 88 Q HA -0.356 3.984 4.340 0.000 0.000 0.215 88 Q C 0.759 176.735 176.000 -0.040 0.000 1.026 88 Q CA 2.283 58.064 55.803 -0.036 0.000 0.885 88 Q CB -0.024 28.702 28.738 -0.020 0.000 0.984 88 Q HN 0.434 nan 8.270 nan 0.000 0.414 89 Q N -1.743 118.034 119.800 -0.038 0.000 1.509 89 Q HA -0.297 4.043 4.340 0.000 0.000 0.310 89 Q C 0.123 176.134 176.000 0.018 0.000 0.846 89 Q CA 1.075 56.856 55.803 -0.036 0.000 0.908 89 Q CB -1.686 26.969 28.738 -0.139 0.000 3.004 89 Q HN 0.432 nan 8.270 nan 0.000 0.574 90 S N 0.916 116.626 115.700 0.017 0.000 3.373 90 S HA -0.196 4.274 4.470 0.000 0.000 0.158 90 S C 0.175 174.854 174.600 0.131 0.000 0.370 90 S CA 0.621 58.867 58.200 0.076 0.000 1.391 90 S CB -1.617 61.615 63.200 0.054 0.000 0.753 90 S HN 0.223 nan 8.310 nan 0.000 0.251 91 I N 2.559 123.261 120.570 0.220 0.000 2.452 91 I HA 0.072 4.242 4.170 0.000 0.000 0.287 91 I C 0.651 176.979 176.117 0.351 0.000 1.079 91 I CA -0.389 61.082 61.300 0.284 0.000 1.387 91 I CB 0.516 38.746 38.000 0.384 0.000 1.404 91 I HN 0.340 nan 8.210 nan 0.000 0.522 92 D N 5.993 126.473 120.400 0.133 0.000 2.417 92 D HA -0.081 4.559 4.640 0.000 0.000 0.250 92 D C 1.092 177.300 176.300 -0.153 0.000 1.166 92 D CA 0.342 54.371 54.000 0.049 0.000 0.881 92 D CB 0.909 41.713 40.800 0.006 0.000 1.164 92 D HN 0.600 nan 8.370 nan 0.000 0.467 93 E N 3.444 123.488 120.200 -0.259 0.000 2.118 93 E HA -0.268 4.082 4.350 0.000 0.000 0.195 93 E C 1.765 178.117 176.600 -0.414 0.000 0.992 93 E CA 0.713 56.681 56.400 -0.720 0.000 0.804 93 E CB 0.138 29.497 29.700 -0.568 0.000 0.741 93 E HN 0.477 nan 8.360 nan 0.000 0.458 94 R N 0.333 120.703 120.500 -0.216 0.000 2.139 94 R HA -0.135 4.205 4.340 0.000 0.000 0.243 94 R C 2.088 178.311 176.300 -0.129 0.000 1.145 94 R CA 1.588 57.598 56.100 -0.149 0.000 0.976 94 R CB 0.015 30.258 30.300 -0.095 0.000 0.866 94 R HN 0.111 nan 8.270 nan 0.000 0.449 95 R N -0.221 120.199 120.500 -0.134 0.000 2.276 95 R HA -0.003 4.337 4.340 0.000 0.000 0.203 95 R C 1.106 177.383 176.300 -0.038 0.000 1.017 95 R CA 1.064 57.123 56.100 -0.068 0.000 1.010 95 R CB 0.474 30.735 30.300 -0.066 0.000 0.900 95 R HN 0.219 nan 8.270 nan 0.000 0.469 96 V N -2.492 117.330 119.914 -0.152 0.000 3.006 96 V HA 0.293 4.413 4.120 0.000 0.000 0.357 96 V C -0.173 175.966 176.094 0.076 0.000 1.377 96 V CA -0.441 61.813 62.300 -0.077 0.000 1.198 96 V CB 0.765 32.383 31.823 -0.342 0.000 1.216 96 V HN -0.146 nan 8.190 nan 0.000 0.520 97 T N 2.195 116.753 114.554 0.006 0.000 2.792 97 T HA 0.515 4.865 4.350 0.000 0.000 0.280 97 T C -0.734 173.669 174.700 -0.494 0.000 0.990 97 T CA -0.230 61.755 62.100 -0.192 0.000 0.960 97 T CB 1.494 70.242 68.868 -0.199 0.000 0.939 97 T HN 0.343 nan 8.240 nan 0.000 0.439 98 F N 4.290 123.650 119.950 -0.982 0.000 2.571 98 F HA 0.212 4.739 4.527 0.000 0.000 0.384 98 F C 0.665 176.200 175.800 -0.441 0.000 1.058 98 F CA -0.710 56.572 58.000 -1.196 0.000 1.200 98 F CB 0.149 38.702 39.000 -0.745 0.000 1.077 98 F HN 0.548 nan 8.300 nan 0.000 0.558 99 L N 5.599 126.342 121.223 -0.800 0.000 2.477 99 L HA 0.296 4.636 4.340 0.000 0.000 0.220 99 L C 1.437 177.939 176.870 -0.613 0.000 1.106 99 L CA 0.512 55.040 54.840 -0.520 0.000 0.851 99 L CB -0.884 40.992 42.059 -0.305 0.000 0.994 99 L HN 1.003 nan 8.230 nan 0.000 0.462 100 G N 0.065 108.088 108.800 -1.294 0.000 2.445 100 G HA2 -0.200 3.760 3.960 0.000 0.000 0.212 100 G HA3 -0.200 3.760 3.960 0.000 0.000 0.212 100 G C -0.844 173.701 174.900 -0.591 0.000 1.217 100 G CA -0.641 43.900 45.100 -0.932 0.000 1.002 100 G HN -0.071 nan 8.290 nan 0.000 0.574 101 F N 0.507 120.530 119.950 0.122 0.000 2.629 101 F HA 0.593 5.120 4.527 0.000 0.000 0.316 101 F C -0.223 175.656 175.800 0.133 0.000 1.081 101 F CA -0.343 57.791 58.000 0.223 0.000 0.954 101 F CB 2.034 41.254 39.000 0.367 0.000 1.337 101 F HN 0.541 nan 8.300 nan 0.000 0.474 102 D N 1.143 121.748 120.400 0.342 0.000 2.339 102 D HA 0.388 5.028 4.640 0.000 0.000 0.256 102 D C 0.869 177.246 176.300 0.128 0.000 1.214 102 D CA 0.223 54.323 54.000 0.166 0.000 0.877 102 D CB 1.574 42.449 40.800 0.125 0.000 1.111 102 D HN 0.628 nan 8.370 nan 0.000 0.478 103 A N 4.294 127.169 122.820 0.091 0.000 1.917 103 A HA -0.145 4.175 4.320 0.000 0.000 0.219 103 A C 2.110 179.699 177.584 0.010 0.000 1.182 103 A CA 2.155 54.223 52.037 0.051 0.000 0.633 103 A CB -0.791 18.228 19.000 0.032 0.000 0.819 103 A HN 0.683 nan 8.150 nan 0.000 0.448 104 A N -1.088 121.733 122.820 0.001 0.000 1.898 104 A HA -0.007 4.313 4.320 0.000 0.000 0.216 104 A C 2.249 179.813 177.584 -0.032 0.000 1.181 104 A CA 2.435 54.462 52.037 -0.017 0.000 0.620 104 A CB -0.748 18.243 19.000 -0.015 0.000 0.819 104 A HN 0.924 nan 8.150 nan 0.000 0.442 105 T N -4.174 110.364 114.554 -0.027 0.000 3.043 105 T HA 0.308 4.658 4.350 0.000 0.000 0.272 105 T C 0.388 175.012 174.700 -0.126 0.000 0.990 105 T CA 0.402 62.467 62.100 -0.059 0.000 0.897 105 T CB 0.170 69.024 68.868 -0.023 0.000 1.111 105 T HN 0.450 nan 8.240 nan 0.000 0.529 106 E N 0.647 120.778 120.200 -0.114 0.000 3.105 106 E HA 0.516 4.866 4.350 0.000 0.000 0.198 106 E C 1.460 177.900 176.600 -0.267 0.000 0.976 106 E CA -0.127 56.101 56.400 -0.286 0.000 1.219 106 E CB 0.753 30.475 29.700 0.037 0.000 1.081 106 E HN 0.443 nan 8.360 nan 0.000 0.464 107 A N 1.140 123.848 122.820 -0.187 0.000 1.978 107 A HA -0.228 4.092 4.320 0.000 0.000 0.220 107 A C 2.105 179.622 177.584 -0.112 0.000 1.170 107 A CA 1.304 53.286 52.037 -0.092 0.000 0.636 107 A CB -0.214 18.744 19.000 -0.070 0.000 0.810 107 A HN 0.145 nan 8.150 nan 0.000 0.448 108 R N -1.700 118.645 120.500 -0.260 0.000 2.115 108 R HA -0.107 4.233 4.340 0.000 0.000 0.230 108 R C 1.911 178.203 176.300 -0.012 0.000 1.111 108 R CA 1.585 57.584 56.100 -0.168 0.000 0.976 108 R CB -0.407 29.745 30.300 -0.247 0.000 0.870 108 R HN 0.654 nan 8.270 nan 0.000 0.445 109 Y N 0.261 120.444 120.300 -0.194 0.000 2.220 109 Y HA -0.105 4.445 4.550 0.000 0.000 0.291 109 Y C 2.060 177.949 175.900 -0.018 0.000 1.129 109 Y CA 0.125 58.008 58.100 -0.360 0.000 1.161 109 Y CB -0.973 36.792 38.460 -1.158 0.000 0.997 109 Y HN 0.018 nan 8.280 nan 0.000 0.522 110 L N 0.450 121.834 121.223 0.269 0.000 2.046 110 L HA -0.029 4.311 4.340 0.000 0.000 0.208 110 L C 2.358 179.411 176.870 0.305 0.000 1.077 110 L CA 2.215 57.294 54.840 0.397 0.000 0.747 110 L CB -1.205 41.044 42.059 0.316 0.000 0.896 110 L HN 0.183 nan 8.230 nan 0.000 0.432 111 G N -1.779 107.154 108.800 0.222 0.000 2.418 111 G HA2 -0.364 3.596 3.960 0.000 0.000 0.217 111 G HA3 -0.364 3.596 3.960 0.000 0.000 0.217 111 G C 1.540 176.609 174.900 0.281 0.000 1.158 111 G CA 0.947 46.172 45.100 0.208 0.000 0.771 111 G HN 0.497 nan 8.290 nan 0.000 0.545 112 Y N 1.133 121.526 120.300 0.156 0.000 2.200 112 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 112 Y C 2.925 178.964 175.900 0.233 0.000 1.137 112 Y CA 1.023 59.230 58.100 0.179 0.000 1.163 112 Y CB -0.416 38.124 38.460 0.132 0.000 0.988 112 Y HN 0.043 nan 8.280 nan 0.000 0.518 113 V N 0.588 120.657 119.914 0.258 0.000 2.231 113 V HA -0.401 3.719 4.120 0.000 0.000 0.248 113 V C 2.436 178.523 176.094 -0.012 0.000 1.054 113 V CA 2.509 64.869 62.300 0.100 0.000 1.015 113 V CB -0.632 31.333 31.823 0.238 0.000 0.638 113 V HN 0.339 nan 8.190 nan 0.000 0.444 114 R N -1.179 119.396 120.500 0.125 0.000 2.091 114 R HA -0.206 4.134 4.340 0.000 0.000 0.238 114 R C 2.217 178.572 176.300 0.091 0.000 1.136 114 R CA 2.087 58.274 56.100 0.146 0.000 0.959 114 R CB -0.587 29.841 30.300 0.213 0.000 0.856 114 R HN 0.532 nan 8.270 nan 0.000 0.437 115 F N 1.024 120.945 119.950 -0.049 0.000 2.095 115 F HA -0.231 4.296 4.527 0.000 0.000 0.298 115 F C 2.201 177.891 175.800 -0.183 0.000 1.104 115 F CA 1.499 59.439 58.000 -0.100 0.000 1.232 115 F CB -0.022 38.915 39.000 -0.106 0.000 0.987 115 F HN -0.090 nan 8.300 nan 0.000 0.475 116 M N -0.468 119.004 119.600 -0.213 0.000 2.175 116 M HA -0.118 4.362 4.480 0.000 0.000 0.264 116 M C 2.138 178.271 176.300 -0.277 0.000 1.063 116 M CA 1.122 56.237 55.300 -0.307 0.000 1.119 116 M CB -1.207 31.220 32.600 -0.289 0.000 1.377 116 M HN 0.081 nan 8.290 nan 0.000 0.415 117 V N 0.609 120.399 119.914 -0.207 0.000 2.331 117 V HA -0.149 3.971 4.120 0.000 0.000 0.242 117 V C 1.964 177.978 176.094 -0.134 0.000 1.034 117 V CA 1.317 63.525 62.300 -0.154 0.000 1.027 117 V CB -0.670 31.119 31.823 -0.057 0.000 0.667 117 V HN 0.380 nan 8.190 nan 0.000 0.457 118 N N 0.037 118.674 118.700 -0.105 0.000 2.354 118 N HA -0.036 4.704 4.740 0.000 0.000 0.179 118 N C 1.537 176.941 175.510 -0.177 0.000 1.021 118 N CA 1.049 54.044 53.050 -0.091 0.000 0.887 118 N CB 0.170 38.646 38.487 -0.019 0.000 0.974 118 N HN 0.373 nan 8.380 nan 0.000 0.437 119 V N 0.868 120.579 119.914 -0.339 0.000 2.627 119 V HA 0.072 4.192 4.120 0.000 0.000 0.239 119 V C 1.862 177.690 176.094 -0.443 0.000 1.077 119 V CA 0.819 62.845 62.300 -0.457 0.000 1.103 119 V CB -0.074 31.258 31.823 -0.818 0.000 0.802 119 V HN 0.039 nan 8.190 nan 0.000 0.482 120 E N 0.539 120.428 120.200 -0.520 0.000 2.358 120 E HA 0.079 4.429 4.350 0.000 0.000 0.195 120 E C 1.733 178.179 176.600 -0.258 0.000 1.010 120 E CA 0.912 57.100 56.400 -0.354 0.000 0.856 120 E CB 0.065 29.574 29.700 -0.318 0.000 0.795 120 E HN 0.678 nan 8.360 nan 0.000 0.504 121 G N 2.083 110.730 108.800 -0.255 0.000 2.137 121 G HA2 -0.314 3.646 3.960 0.000 0.000 0.237 121 G HA3 -0.314 3.646 3.960 0.000 0.000 0.237 121 G C 0.240 174.985 174.900 -0.258 0.000 1.002 121 G CA 0.435 45.404 45.100 -0.217 0.000 0.702 121 G HN 0.228 nan 8.290 nan 0.000 0.515 122 R N -0.854 119.461 120.500 -0.307 0.000 2.486 122 R HA 0.533 4.873 4.340 0.000 0.000 0.286 122 R C 0.790 176.833 176.300 -0.428 0.000 0.999 122 R CA -0.728 55.099 56.100 -0.456 0.000 0.993 122 R CB 0.241 30.230 30.300 -0.517 0.000 1.084 122 R HN 0.575 nan 8.270 nan 0.000 0.487 123 Y N 0.405 120.449 120.300 -0.427 0.000 3.491 123 Y HA -0.269 4.281 4.550 0.000 0.000 0.215 123 Y C 1.356 177.017 175.900 -0.399 0.000 1.219 123 Y CA 1.246 58.961 58.100 -0.642 0.000 1.485 123 Y CB -2.467 35.212 38.460 -1.302 0.000 1.450 123 Y HN 0.801 nan 8.280 nan 0.000 0.603 124 T N -5.161 109.255 114.554 -0.230 0.000 3.072 124 T HA -0.091 4.259 4.350 0.000 0.000 0.266 124 T C 1.135 175.722 174.700 -0.187 0.000 1.127 124 T CA 1.472 63.449 62.100 -0.206 0.000 1.107 124 T CB -0.125 68.561 68.868 -0.303 0.000 0.910 124 T HN 0.593 nan 8.240 nan 0.000 0.513 125 H N -0.167 119.009 119.070 0.177 0.000 2.539 125 H HA 0.318 4.874 4.556 0.000 0.000 0.269 125 H C -0.168 175.369 175.328 0.347 0.000 0.980 125 H CA -0.882 55.297 56.048 0.218 0.000 1.152 125 H CB -0.268 29.602 29.762 0.181 0.000 1.407 125 H HN 0.331 nan 8.280 nan 0.000 0.564 126 F N 1.930 121.993 119.950 0.189 0.000 2.471 126 F HA 0.041 4.568 4.527 0.000 0.000 0.353 126 F C 1.032 176.927 175.800 0.160 0.000 1.113 126 F CA -1.153 56.963 58.000 0.192 0.000 1.262 126 F CB 0.405 39.594 39.000 0.315 0.000 1.146 126 F HN 0.012 nan 8.300 nan 0.000 0.578 127 D N 2.078 122.571 120.400 0.156 0.000 2.343 127 D HA 0.311 4.951 4.640 0.000 0.000 0.255 127 D C 0.500 176.681 176.300 -0.199 0.000 1.187 127 D CA -0.135 53.856 54.000 -0.015 0.000 0.875 127 D CB 1.156 41.910 40.800 -0.078 0.000 1.136 127 D HN 0.566 nan 8.370 nan 0.000 0.469 128 A N 3.541 126.066 122.820 -0.491 0.000 2.252 128 A HA 0.470 4.790 4.320 0.000 0.000 0.207 128 A C 1.502 178.652 177.584 -0.723 0.000 1.194 128 A CA 0.661 51.944 52.037 -1.257 0.000 0.809 128 A CB -1.033 17.373 19.000 -0.989 0.000 0.814 128 A HN 1.014 nan 8.150 nan 0.000 0.482 129 G N -0.981 107.576 108.800 -0.405 0.000 2.556 129 G HA2 -0.239 3.721 3.960 0.000 0.000 0.283 129 G HA3 -0.239 3.721 3.960 0.000 0.000 0.283 129 G C 0.523 175.264 174.900 -0.265 0.000 1.177 129 G CA 0.905 45.842 45.100 -0.273 0.000 0.978 129 G HN 1.261 nan 8.290 nan 0.000 0.554 130 T N -0.806 113.576 114.554 -0.286 0.000 3.948 130 T HA 0.461 4.811 4.350 0.000 0.000 0.303 130 T C 0.151 174.571 174.700 -0.468 0.000 0.942 130 T CA 0.566 62.479 62.100 -0.311 0.000 1.028 130 T CB -0.340 68.368 68.868 -0.266 0.000 1.154 130 T HN 0.711 nan 8.240 nan 0.000 0.471 131 H N -0.038 118.979 119.070 -0.089 0.000 2.469 131 H HA 0.476 5.032 4.556 0.000 0.000 0.286 131 H C 1.382 176.688 175.328 -0.037 0.000 1.106 131 H CA 0.058 56.078 56.048 -0.046 0.000 1.055 131 H CB 0.579 30.327 29.762 -0.024 0.000 1.618 131 H HN 0.461 nan 8.280 nan 0.000 0.559 132 G N 0.772 109.537 108.800 -0.057 0.000 2.359 132 G HA2 -0.348 3.612 3.960 0.000 0.000 0.298 132 G HA3 -0.348 3.612 3.960 0.000 0.000 0.298 132 G C 0.094 175.066 174.900 0.120 0.000 1.030 132 G CA 0.460 45.526 45.100 -0.057 0.000 1.149 132 G HN 0.565 nan 8.290 nan 0.000 0.512 133 F N -2.784 117.193 119.950 0.045 0.000 2.840 133 F HA -0.197 4.330 4.527 0.000 0.000 0.310 133 F C 1.047 176.858 175.800 0.017 0.000 0.688 133 F CA 0.729 58.728 58.000 -0.001 0.000 1.286 133 F CB -1.901 37.149 39.000 0.084 0.000 1.612 133 F HN 0.650 nan 8.300 nan 0.000 0.335 134 N N 1.395 120.200 118.700 0.175 0.000 2.415 134 N HA 0.536 5.276 4.740 0.000 0.000 0.250 134 N C 0.841 176.399 175.510 0.081 0.000 1.127 134 N CA 0.674 53.812 53.050 0.146 0.000 0.945 134 N CB 1.132 39.695 38.487 0.127 0.000 1.196 134 N HN 0.254 nan 8.380 nan 0.000 0.499 135 A N 3.303 126.150 122.820 0.045 0.000 2.119 135 A HA -0.087 4.233 4.320 0.000 0.000 0.217 135 A C 0.992 178.577 177.584 0.002 0.000 1.153 135 A CA 0.861 52.890 52.037 -0.013 0.000 0.692 135 A CB -0.484 18.474 19.000 -0.071 0.000 0.799 135 A HN 0.875 nan 8.150 nan 0.000 0.458 136 Q N -1.941 117.870 119.800 0.018 0.000 2.406 136 Q HA -0.190 4.150 4.340 0.000 0.000 0.236 136 Q C 0.215 176.215 176.000 0.000 0.000 0.799 136 Q CA 1.231 57.032 55.803 -0.005 0.000 1.286 136 Q CB -2.236 26.485 28.738 -0.029 0.000 1.615 136 Q HN 0.692 nan 8.270 nan 0.000 0.621 137 T N -1.380 113.180 114.554 0.010 0.000 2.932 137 T HA 0.531 4.881 4.350 0.000 0.000 0.318 137 T C -2.956 171.763 174.700 0.032 0.000 1.265 137 T CA -1.913 60.193 62.100 0.010 0.000 1.036 137 T CB 1.872 70.733 68.868 -0.011 0.000 1.209 137 T HN -0.242 nan 8.240 nan 0.000 0.484 138 P HA 0.254 nan 4.420 nan 0.000 0.267 138 P C 0.280 177.620 177.300 0.067 0.000 1.205 138 P CA -0.207 62.959 63.100 0.110 0.000 0.765 138 P CB 0.333 32.098 31.700 0.108 0.000 0.828 139 M N 0.693 120.365 119.600 0.120 0.000 2.304 139 M HA 0.059 4.539 4.480 0.000 0.000 0.281 139 M C 1.652 177.902 176.300 -0.082 0.000 1.014 139 M CA 0.168 55.337 55.300 -0.220 0.000 1.054 139 M CB -0.705 31.471 32.600 -0.707 0.000 1.551 139 M HN 0.499 nan 8.290 nan 0.000 0.548 140 W N 3.499 124.949 121.300 0.251 0.000 2.301 140 W HA -0.299 4.361 4.660 0.000 0.000 0.325 140 W C 1.743 178.377 176.519 0.193 0.000 1.250 140 W CA 3.023 60.583 57.345 0.358 0.000 1.261 140 W CB -0.266 29.415 29.460 0.368 0.000 1.157 140 W HN 0.486 nan 8.180 nan 0.000 0.473 141 E N 0.524 120.893 120.200 0.280 0.000 2.153 141 E HA -0.285 4.065 4.350 0.000 0.000 0.194 141 E C 1.944 178.542 176.600 -0.002 0.000 0.988 141 E CA 1.577 58.053 56.400 0.126 0.000 0.811 141 E CB -0.678 29.131 29.700 0.181 0.000 0.746 141 E HN 0.027 nan 8.360 nan 0.000 0.466 142 K N 0.830 121.206 120.400 -0.041 0.000 2.026 142 K HA -0.187 4.133 4.320 0.000 0.000 0.208 142 K C 1.776 178.355 176.600 -0.035 0.000 1.048 142 K CA 1.526 57.763 56.287 -0.082 0.000 0.929 142 K CB -0.588 31.802 32.500 -0.183 0.000 0.713 142 K HN 0.225 nan 8.250 nan 0.000 0.439 143 Y N 1.214 121.483 120.300 -0.052 0.000 2.274 143 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 143 Y C 2.224 178.023 175.900 -0.169 0.000 1.145 143 Y CA 0.996 59.042 58.100 -0.090 0.000 1.203 143 Y CB -0.442 37.967 38.460 -0.086 0.000 0.984 143 Y HN 0.180 nan 8.280 nan 0.000 0.533 144 Q N 0.140 119.880 119.800 -0.100 0.000 2.119 144 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 144 Q C 2.319 178.307 176.000 -0.020 0.000 0.972 144 Q CA 1.221 56.947 55.803 -0.128 0.000 0.847 144 Q CB -0.459 28.179 28.738 -0.167 0.000 0.903 144 Q HN 0.471 nan 8.270 nan 0.000 0.433 145 R N -0.210 120.289 120.500 -0.003 0.000 2.073 145 R HA -0.014 4.326 4.340 0.000 0.000 0.234 145 R C 2.451 178.762 176.300 0.017 0.000 1.134 145 R CA 1.485 57.593 56.100 0.014 0.000 0.952 145 R CB -0.242 30.064 30.300 0.011 0.000 0.850 145 R HN 0.265 nan 8.270 nan 0.000 0.433 146 M N 0.406 120.015 119.600 0.015 0.000 2.086 146 M HA -0.175 4.306 4.480 0.000 0.000 0.261 146 M C 2.297 178.593 176.300 -0.006 0.000 1.067 146 M CA 1.652 56.943 55.300 -0.015 0.000 1.116 146 M CB -0.358 32.221 32.600 -0.033 0.000 1.348 146 M HN 0.139 nan 8.290 nan 0.000 0.407 147 L N 0.172 121.401 121.223 0.011 0.000 2.043 147 L HA -0.274 4.066 4.340 0.000 0.000 0.212 147 L C 2.295 179.235 176.870 0.117 0.000 1.075 147 L CA 1.348 56.228 54.840 0.068 0.000 0.752 147 L CB -0.881 41.242 42.059 0.108 0.000 0.891 147 L HN 0.406 nan 8.230 nan 0.000 0.432 148 N N -0.157 118.603 118.700 0.100 0.000 2.104 148 N HA -0.162 4.578 4.740 0.000 0.000 0.190 148 N C 1.614 177.174 175.510 0.083 0.000 1.024 148 N CA 1.430 54.541 53.050 0.101 0.000 0.853 148 N CB -0.058 38.467 38.487 0.064 0.000 1.008 148 N HN 0.071 nan 8.380 nan 0.000 0.424 149 V N -0.815 119.138 119.914 0.065 0.000 2.323 149 V HA -0.126 3.994 4.120 0.000 0.000 0.244 149 V C 1.913 178.054 176.094 0.080 0.000 1.041 149 V CA 1.563 63.896 62.300 0.055 0.000 1.025 149 V CB -0.894 30.950 31.823 0.036 0.000 0.656 149 V HN 0.462 nan 8.190 nan 0.000 0.451 150 W N 0.991 122.195 121.300 -0.161 0.000 2.335 150 W HA -0.184 4.476 4.660 0.000 0.000 0.311 150 W C 2.577 178.983 176.519 -0.188 0.000 1.213 150 W CA 1.922 59.122 57.345 -0.242 0.000 1.274 150 W CB -0.545 28.675 29.460 -0.400 0.000 1.148 150 W HN 0.319 nan 8.180 nan 0.000 0.498 151 H N -0.400 118.580 119.070 -0.150 0.000 2.546 151 H HA 0.142 4.698 4.556 0.000 0.000 0.277 151 H C 2.009 177.221 175.328 -0.192 0.000 1.004 151 H CA 1.349 57.200 56.048 -0.328 0.000 1.231 151 H CB -0.776 28.867 29.762 -0.199 0.000 1.382 151 H HN 0.276 nan 8.280 nan 0.000 0.580 152 A N 0.235 123.058 122.820 0.004 0.000 2.178 152 A HA 0.030 4.350 4.320 0.000 0.000 0.211 152 A C 1.202 178.771 177.584 -0.025 0.000 1.157 152 A CA -0.209 51.825 52.037 -0.005 0.000 0.780 152 A CB -0.242 18.767 19.000 0.015 0.000 0.828 152 A HN 0.273 nan 8.150 nan 0.000 0.476 153 C N 1.265 120.536 119.300 -0.048 0.000 2.651 153 C HA 0.211 4.671 4.460 0.000 0.000 0.410 153 C C -0.766 174.190 174.990 -0.058 0.000 1.372 153 C CA -0.462 58.531 59.018 -0.043 0.000 1.707 153 C CB 0.037 27.756 27.740 -0.036 0.000 2.501 153 C HN 0.436 nan 8.230 nan 0.000 0.598 154 P HA -0.115 nan 4.420 nan 0.000 0.223 154 P C 0.428 177.723 177.300 -0.009 0.000 1.144 154 P CA 1.217 64.306 63.100 -0.018 0.000 0.783 154 P CB 0.130 31.828 31.700 -0.004 0.000 0.771 155 R N -0.432 120.066 120.500 -0.003 0.000 2.621 155 R HA 0.242 4.582 4.340 0.000 0.000 0.284 155 R C 0.288 176.586 176.300 -0.003 0.000 0.998 155 R CA -0.414 55.703 56.100 0.027 0.000 0.895 155 R CB 1.110 31.454 30.300 0.074 0.000 1.195 155 R HN -0.160 nan 8.270 nan 0.000 0.450 156 Q N 1.575 121.361 119.800 -0.023 0.000 2.408 156 Q HA 0.107 4.447 4.340 0.000 0.000 0.205 156 Q C -0.602 175.311 176.000 -0.146 0.000 0.919 156 Q CA 0.737 56.398 55.803 -0.236 0.000 0.932 156 Q CB 0.515 28.875 28.738 -0.631 0.000 1.058 156 Q HN 0.460 nan 8.270 nan 0.000 0.517 157 Y N -1.239 119.159 120.300 0.163 0.000 2.598 157 Y HA 0.267 4.817 4.550 0.000 0.000 0.340 157 Y C -0.331 175.640 175.900 0.118 0.000 1.038 157 Y CA -1.178 56.986 58.100 0.107 0.000 1.100 157 Y CB 1.213 39.720 38.460 0.077 0.000 1.281 157 Y HN 0.088 nan 8.280 nan 0.000 0.488 158 H N -0.202 118.986 119.070 0.197 0.000 2.677 158 H HA -0.163 4.393 4.556 0.000 0.000 0.321 158 H C -1.178 174.196 175.328 0.078 0.000 1.171 158 H CA 0.094 56.209 56.048 0.112 0.000 1.139 158 H CB -1.683 28.142 29.762 0.104 0.000 1.515 158 H HN 0.357 nan 8.280 nan 0.000 0.423 159 L N 0.596 121.889 121.223 0.117 0.000 2.436 159 L HA 0.212 4.552 4.340 0.000 0.000 0.265 159 L C 1.187 178.097 176.870 0.066 0.000 1.168 159 L CA 0.042 54.932 54.840 0.084 0.000 0.815 159 L CB 0.849 42.940 42.059 0.054 0.000 1.109 159 L HN 0.491 nan 8.230 nan 0.000 0.462 160 S N 1.300 117.031 115.700 0.052 0.000 2.617 160 S HA 0.266 4.736 4.470 0.000 0.000 0.259 160 S C 1.068 175.685 174.600 0.028 0.000 1.301 160 S CA -0.134 58.087 58.200 0.035 0.000 0.984 160 S CB 1.275 64.491 63.200 0.028 0.000 0.954 160 S HN 0.691 nan 8.310 nan 0.000 0.572 161 A N 1.123 123.953 122.820 0.018 0.000 1.930 161 A HA -0.091 4.229 4.320 0.000 0.000 0.217 161 A C 2.214 179.813 177.584 0.024 0.000 1.175 161 A CA 1.345 53.395 52.037 0.021 0.000 0.627 161 A CB -1.140 17.864 19.000 0.006 0.000 0.815 161 A HN 0.895 nan 8.150 nan 0.000 0.443 162 N N -0.219 118.492 118.700 0.019 0.000 2.106 162 N HA -0.145 4.595 4.740 0.000 0.000 0.188 162 N C 1.706 177.226 175.510 0.018 0.000 1.029 162 N CA 1.567 54.627 53.050 0.017 0.000 0.848 162 N CB -0.167 38.328 38.487 0.014 0.000 1.007 162 N HN 0.644 nan 8.380 nan 0.000 0.423 163 E N 0.698 120.912 120.200 0.022 0.000 2.038 163 E HA -0.154 4.197 4.350 0.000 0.000 0.195 163 E C 2.187 178.796 176.600 0.015 0.000 1.000 163 E CA 0.957 57.372 56.400 0.025 0.000 0.803 163 E CB -0.114 29.609 29.700 0.038 0.000 0.750 163 E HN 0.380 nan 8.360 nan 0.000 0.448 164 I N 1.324 121.902 120.570 0.013 0.000 2.185 164 I HA -0.355 3.815 4.170 0.000 0.000 0.246 164 I C 1.902 178.011 176.117 -0.013 0.000 1.088 164 I CA 1.487 62.783 61.300 -0.007 0.000 1.347 164 I CB -0.418 37.602 38.000 0.035 0.000 1.041 164 I HN 0.153 nan 8.210 nan 0.000 0.415 165 N N -0.042 118.662 118.700 0.008 0.000 2.171 165 N HA -0.173 4.568 4.740 0.000 0.000 0.184 165 N C 1.863 177.371 175.510 -0.003 0.000 1.021 165 N CA 0.798 53.851 53.050 0.006 0.000 0.854 165 N CB -0.035 38.462 38.487 0.016 0.000 0.994 165 N HN 0.365 nan 8.380 nan 0.000 0.426 166 Q N 0.391 120.192 119.800 0.001 0.000 2.096 166 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 166 Q C 1.868 177.863 176.000 -0.009 0.000 0.982 166 Q CA 1.086 56.890 55.803 0.001 0.000 0.850 166 Q CB -0.060 28.683 28.738 0.009 0.000 0.901 166 Q HN 0.460 nan 8.270 nan 0.000 0.422 167 I N 0.981 121.537 120.570 -0.023 0.000 2.110 167 I HA -0.260 3.910 4.170 0.000 0.000 0.236 167 I C 2.449 178.522 176.117 -0.074 0.000 1.068 167 I CA 1.073 62.343 61.300 -0.052 0.000 1.333 167 I CB -0.547 37.397 38.000 -0.095 0.000 1.054 167 I HN 0.271 nan 8.210 nan 0.000 0.402 168 I N -0.690 119.825 120.570 -0.091 0.000 2.423 168 I HA -0.252 3.918 4.170 0.000 0.000 0.254 168 I C 1.709 177.808 176.117 -0.029 0.000 1.151 168 I CA 1.780 63.038 61.300 -0.069 0.000 1.421 168 I CB -0.741 37.221 38.000 -0.063 0.000 1.079 168 I HN 0.291 nan 8.210 nan 0.000 0.431 169 N N 1.967 120.654 118.700 -0.021 0.000 2.515 169 N HA 0.161 4.901 4.740 0.000 0.000 0.185 169 N C 0.994 176.501 175.510 -0.006 0.000 1.109 169 N CA 0.744 53.789 53.050 -0.009 0.000 0.903 169 N CB -0.018 38.467 38.487 -0.004 0.000 0.969 169 N HN 0.563 nan 8.380 nan 0.000 0.450 170 A N 0.000 122.815 122.820 -0.008 0.000 2.254 170 A HA 0.000 4.320 4.320 0.000 0.000 0.244 170 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 170 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486