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_M DATA FIRST_RESID 4 DATA SEQUENCE ESTMEMTNAQ RLILSNQYKM MTMLDPANAE RYRRLQTIIE RGYGLQMREL DATA SEQUENCE DREFGELKEE TCRTIIDIME MYHALHVSWS NLQDQQSIDE RRVTFLGFDA DATA SEQUENCE ATEARYLGYV RFMVNVEGRY THFDAGTHGF NAQTPMWEKY QRMLNVWHAC DATA SEQUENCE PRQYHLSANE INQIINA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.586 176.600 -0.023 0.000 1.382 4 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 4 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 5 S N 2.126 117.822 115.700 -0.006 0.000 2.573 5 S HA 0.029 4.499 4.470 -0.000 0.000 0.277 5 S C 1.524 176.126 174.600 0.004 0.000 1.346 5 S CA 0.635 58.840 58.200 0.008 0.000 1.034 5 S CB 0.972 64.183 63.200 0.018 0.000 0.879 5 S HN 0.662 nan 8.310 nan 0.000 0.528 6 T N 3.153 117.719 114.554 0.020 0.000 2.849 6 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 6 T C 1.781 176.497 174.700 0.026 0.000 1.066 6 T CA 1.617 63.731 62.100 0.024 0.000 1.130 6 T CB -0.455 68.450 68.868 0.061 0.000 0.864 6 T HN 0.696 nan 8.240 nan 0.000 0.481 7 M N 0.882 120.500 119.600 0.030 0.000 2.374 7 M HA 0.024 4.504 4.480 -0.000 0.000 0.264 7 M C 1.927 178.238 176.300 0.018 0.000 1.067 7 M CA 1.376 56.694 55.300 0.029 0.000 1.103 7 M CB -0.401 32.218 32.600 0.032 0.000 1.402 7 M HN 0.361 nan 8.290 nan 0.000 0.444 8 E N 0.859 121.066 120.200 0.010 0.000 2.479 8 E HA 0.075 4.425 4.350 -0.000 0.000 0.193 8 E C 0.525 177.124 176.600 -0.002 0.000 1.049 8 E CA -0.275 56.128 56.400 0.004 0.000 0.870 8 E CB -0.036 29.664 29.700 -0.001 0.000 0.944 8 E HN 0.548 nan 8.360 nan 0.000 0.492 9 M N 0.683 120.282 119.600 -0.001 0.000 2.245 9 M HA 0.121 4.601 4.480 -0.000 0.000 0.330 9 M C 0.598 176.895 176.300 -0.005 0.000 1.098 9 M CA -0.100 55.196 55.300 -0.007 0.000 1.172 9 M CB 0.371 32.968 32.600 -0.006 0.000 1.467 9 M HN -0.198 nan 8.290 nan 0.000 0.454 10 T N -0.491 114.058 114.554 -0.009 0.000 2.788 10 T HA 0.237 4.587 4.350 -0.000 0.000 0.287 10 T C 0.852 175.549 174.700 -0.006 0.000 1.007 10 T CA -0.517 61.579 62.100 -0.008 0.000 1.005 10 T CB 0.503 69.365 68.868 -0.011 0.000 1.012 10 T HN 0.770 nan 8.240 nan 0.000 0.530 11 N N 0.655 119.352 118.700 -0.005 0.000 2.166 11 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 11 N C 2.238 177.744 175.510 -0.007 0.000 1.019 11 N CA 1.457 54.504 53.050 -0.004 0.000 0.856 11 N CB -1.120 37.365 38.487 -0.004 0.000 0.993 11 N HN 0.818 nan 8.380 nan 0.000 0.426 12 A N 1.151 123.965 122.820 -0.010 0.000 1.892 12 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 12 A C 2.145 179.719 177.584 -0.016 0.000 1.188 12 A CA 1.659 53.688 52.037 -0.013 0.000 0.631 12 A CB -0.708 18.283 19.000 -0.015 0.000 0.822 12 A HN 0.391 nan 8.150 nan 0.000 0.447 13 Q N -1.105 118.686 119.800 -0.016 0.000 2.119 13 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 13 Q C 2.348 178.342 176.000 -0.010 0.000 0.972 13 Q CA 1.020 56.812 55.803 -0.020 0.000 0.847 13 Q CB -0.149 28.575 28.738 -0.023 0.000 0.903 13 Q HN 0.508 nan 8.270 nan 0.000 0.433 14 R N 0.396 120.896 120.500 -0.001 0.000 2.091 14 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 14 R C 2.239 178.545 176.300 0.011 0.000 1.136 14 R CA 0.967 57.075 56.100 0.012 0.000 0.959 14 R CB -0.689 29.616 30.300 0.008 0.000 0.856 14 R HN 0.236 nan 8.270 nan 0.000 0.437 15 L N 1.050 122.272 121.223 -0.001 0.000 2.072 15 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 15 L C 2.176 179.037 176.870 -0.016 0.000 1.079 15 L CA 1.345 56.182 54.840 -0.005 0.000 0.752 15 L CB -0.330 41.723 42.059 -0.009 0.000 0.906 15 L HN 0.041 nan 8.230 nan 0.000 0.436 16 I N -1.145 119.409 120.570 -0.027 0.000 2.226 16 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 16 I C 2.339 178.411 176.117 -0.075 0.000 1.100 16 I CA 1.327 62.598 61.300 -0.049 0.000 1.374 16 I CB -0.283 37.687 38.000 -0.050 0.000 1.057 16 I HN 0.250 nan 8.210 nan 0.000 0.413 17 L N -0.333 120.855 121.223 -0.057 0.000 2.056 17 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 17 L C 2.771 179.609 176.870 -0.053 0.000 1.078 17 L CA 1.466 56.251 54.840 -0.092 0.000 0.749 17 L CB -0.538 41.537 42.059 0.026 0.000 0.901 17 L HN 0.249 nan 8.230 nan 0.000 0.433 18 S N 0.191 115.926 115.700 0.060 0.000 2.359 18 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 18 S C 1.870 176.499 174.600 0.048 0.000 1.035 18 S CA 1.790 60.058 58.200 0.113 0.000 1.018 18 S CB -0.256 62.984 63.200 0.067 0.000 0.876 18 S HN 0.430 nan 8.310 nan 0.000 0.448 19 N N 1.312 120.003 118.700 -0.014 0.000 2.166 19 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 19 N C 1.940 177.397 175.510 -0.089 0.000 1.019 19 N CA 1.302 54.330 53.050 -0.038 0.000 0.856 19 N CB -0.578 37.882 38.487 -0.044 0.000 0.993 19 N HN 0.638 nan 8.380 nan 0.000 0.426 20 Q N -0.557 119.134 119.800 -0.181 0.000 2.084 20 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 20 Q C 1.553 177.349 176.000 -0.341 0.000 0.978 20 Q CA 1.201 56.825 55.803 -0.298 0.000 0.844 20 Q CB -0.237 28.242 28.738 -0.432 0.000 0.898 20 Q HN 0.469 nan 8.270 nan 0.000 0.426 21 Y N 1.036 121.297 120.300 -0.064 0.000 2.293 21 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 21 Y C 2.100 177.968 175.900 -0.052 0.000 1.137 21 Y CA 0.914 58.978 58.100 -0.060 0.000 1.202 21 Y CB -0.120 38.359 38.460 0.032 0.000 0.990 21 Y HN 0.007 nan 8.280 nan 0.000 0.537 22 K N -0.473 119.976 120.400 0.081 0.000 2.025 22 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 22 K C 2.106 178.701 176.600 -0.008 0.000 1.049 22 K CA 1.658 57.973 56.287 0.046 0.000 0.933 22 K CB -0.288 32.231 32.500 0.030 0.000 0.714 22 K HN 0.294 nan 8.250 nan 0.000 0.438 23 M N 0.190 119.754 119.600 -0.060 0.000 2.117 23 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 23 M C 2.263 178.488 176.300 -0.125 0.000 1.065 23 M CA 1.653 56.904 55.300 -0.082 0.000 1.114 23 M CB -0.262 32.279 32.600 -0.099 0.000 1.361 23 M HN 0.183 nan 8.290 nan 0.000 0.408 24 M N -0.852 118.605 119.600 -0.238 0.000 2.159 24 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 24 M C 2.035 178.162 176.300 -0.287 0.000 1.063 24 M CA 1.564 56.586 55.300 -0.464 0.000 1.110 24 M CB -0.581 31.434 32.600 -0.975 0.000 1.374 24 M HN 0.233 nan 8.290 nan 0.000 0.411 25 T N 0.621 115.151 114.554 -0.040 0.000 2.746 25 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 25 T C 1.752 176.511 174.700 0.099 0.000 1.039 25 T CA 1.339 63.551 62.100 0.187 0.000 1.142 25 T CB -0.190 68.793 68.868 0.193 0.000 0.866 25 T HN 0.375 nan 8.240 nan 0.000 0.444 26 M N 0.458 120.080 119.600 0.038 0.000 2.108 26 M HA -0.032 4.448 4.480 -0.000 0.000 0.261 26 M C 2.123 178.436 176.300 0.022 0.000 1.066 26 M CA 1.638 56.952 55.300 0.024 0.000 1.107 26 M CB -0.592 32.010 32.600 0.003 0.000 1.356 26 M HN 0.190 nan 8.290 nan 0.000 0.406 27 L N -1.042 120.183 121.223 0.003 0.000 2.179 27 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 27 L C 0.619 177.517 176.870 0.047 0.000 1.096 27 L CA 0.590 55.435 54.840 0.008 0.000 0.779 27 L CB -0.088 41.956 42.059 -0.025 0.000 0.922 27 L HN 0.189 nan 8.230 nan 0.000 0.443 28 D N -0.979 119.479 120.400 0.097 0.000 2.656 28 D HA 0.130 4.770 4.640 -0.000 0.000 0.303 28 D C -1.740 174.690 176.300 0.217 0.000 1.199 28 D CA -1.714 52.389 54.000 0.171 0.000 0.797 28 D CB 0.741 41.696 40.800 0.258 0.000 1.170 28 D HN -0.125 nan 8.370 nan 0.000 0.509 29 P HA -0.155 nan 4.420 nan 0.000 0.219 29 P C 1.335 178.677 177.300 0.070 0.000 1.146 29 P CA 0.734 63.897 63.100 0.105 0.000 0.808 29 P CB 0.259 31.998 31.700 0.065 0.000 0.779 30 A N 0.420 123.274 122.820 0.057 0.000 2.032 30 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 30 A C 1.860 179.425 177.584 -0.031 0.000 1.165 30 A CA 1.554 53.601 52.037 0.018 0.000 0.645 30 A CB -0.985 18.028 19.000 0.022 0.000 0.807 30 A HN 0.199 nan 8.150 nan 0.000 0.453 31 N N -0.791 117.874 118.700 -0.058 0.000 2.275 31 N HA 0.317 5.057 4.740 -0.000 0.000 0.236 31 N C 1.289 176.524 175.510 -0.458 0.000 1.154 31 N CA 0.689 53.549 53.050 -0.316 0.000 0.866 31 N CB 0.397 38.603 38.487 -0.467 0.000 1.093 31 N HN 0.414 nan 8.380 nan 0.000 0.515 32 A N 1.297 124.055 122.820 -0.104 0.000 1.948 32 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 32 A C 2.120 179.665 177.584 -0.064 0.000 1.177 32 A CA 1.668 53.717 52.037 0.020 0.000 0.636 32 A CB -0.391 18.644 19.000 0.059 0.000 0.815 32 A HN 0.471 nan 8.150 nan 0.000 0.449 33 E N -0.330 119.802 120.200 -0.112 0.000 2.058 33 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 33 E C 2.263 178.779 176.600 -0.140 0.000 0.997 33 E CA 1.387 57.727 56.400 -0.099 0.000 0.801 33 E CB -0.182 29.465 29.700 -0.088 0.000 0.746 33 E HN 0.622 nan 8.360 nan 0.000 0.450 34 R N -0.880 119.466 120.500 -0.256 0.000 2.083 34 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 34 R C 2.380 178.560 176.300 -0.201 0.000 1.137 34 R CA 1.929 57.866 56.100 -0.271 0.000 0.951 34 R CB -0.377 29.685 30.300 -0.396 0.000 0.851 34 R HN 0.343 nan 8.270 nan 0.000 0.434 35 Y N -0.130 120.154 120.300 -0.027 0.000 2.263 35 Y HA -0.106 4.444 4.550 0.000 0.000 0.292 35 Y C 2.387 178.222 175.900 -0.108 0.000 1.130 35 Y CA 0.865 58.952 58.100 -0.022 0.000 1.179 35 Y CB -0.500 38.046 38.460 0.145 0.000 0.998 35 Y HN -0.054 nan 8.280 nan 0.000 0.532 36 R N 1.288 121.828 120.500 0.067 0.000 2.092 36 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 36 R C 2.361 178.631 176.300 -0.051 0.000 1.119 36 R CA 1.532 57.644 56.100 0.020 0.000 0.970 36 R CB -0.440 29.874 30.300 0.023 0.000 0.864 36 R HN 0.321 nan 8.270 nan 0.000 0.440 37 R N -0.057 120.397 120.500 -0.077 0.000 2.083 37 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 37 R C 2.060 178.272 176.300 -0.147 0.000 1.137 37 R CA 1.867 57.916 56.100 -0.085 0.000 0.951 37 R CB -0.399 29.857 30.300 -0.073 0.000 0.851 37 R HN 0.320 nan 8.270 nan 0.000 0.434 38 L N 0.534 121.584 121.223 -0.288 0.000 2.093 38 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 38 L C 2.897 179.501 176.870 -0.443 0.000 1.085 38 L CA 1.398 55.946 54.840 -0.488 0.000 0.755 38 L CB -0.480 40.985 42.059 -0.991 0.000 0.904 38 L HN 0.412 nan 8.230 nan 0.000 0.435 39 Q N -0.328 119.268 119.800 -0.340 0.000 2.096 39 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 39 Q C 2.013 177.972 176.000 -0.069 0.000 0.982 39 Q CA 2.248 58.018 55.803 -0.055 0.000 0.850 39 Q CB -0.000 28.775 28.738 0.062 0.000 0.901 39 Q HN 0.434 nan 8.270 nan 0.000 0.422 40 T N 1.170 115.662 114.554 -0.104 0.000 2.746 40 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 40 T C 1.819 176.364 174.700 -0.257 0.000 1.039 40 T CA 1.316 63.327 62.100 -0.148 0.000 1.142 40 T CB -0.185 68.621 68.868 -0.103 0.000 0.866 40 T HN 0.269 nan 8.240 nan 0.000 0.444 41 I N 0.868 121.332 120.570 -0.176 0.000 2.163 41 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 41 I C 2.185 178.229 176.117 -0.121 0.000 1.085 41 I CA 1.031 62.250 61.300 -0.134 0.000 1.347 41 I CB -0.349 37.644 38.000 -0.011 0.000 1.044 41 I HN 0.194 nan 8.210 nan 0.000 0.408 42 I N 0.603 121.136 120.570 -0.062 0.000 2.163 42 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 42 I C 2.494 178.583 176.117 -0.047 0.000 1.081 42 I CA 1.699 62.997 61.300 -0.004 0.000 1.353 42 I CB -1.390 36.665 38.000 0.093 0.000 1.054 42 I HN 0.328 nan 8.210 nan 0.000 0.407 43 E N 0.622 120.777 120.200 -0.075 0.000 2.051 43 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 43 E C 2.204 178.727 176.600 -0.128 0.000 0.991 43 E CA 1.070 57.422 56.400 -0.080 0.000 0.799 43 E CB -0.122 29.535 29.700 -0.071 0.000 0.748 43 E HN 0.452 nan 8.360 nan 0.000 0.449 44 R N -0.212 120.131 120.500 -0.261 0.000 2.299 44 R HA 0.052 4.392 4.340 -0.000 0.000 0.197 44 R C 0.901 177.075 176.300 -0.211 0.000 0.971 44 R CA 0.462 56.358 56.100 -0.340 0.000 1.030 44 R CB 0.187 30.020 30.300 -0.777 0.000 0.932 44 R HN 0.193 nan 8.270 nan 0.000 0.477 45 G N 1.694 110.414 108.800 -0.134 0.000 2.366 45 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.299 45 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.299 45 G C -0.553 174.420 174.900 0.123 0.000 1.020 45 G CA -0.093 45.005 45.100 -0.002 0.000 1.026 45 G HN 0.263 nan 8.290 nan 0.000 0.512 46 Y N 0.560 120.865 120.300 0.009 0.000 2.674 46 Y HA 0.350 4.900 4.550 -0.000 0.000 0.354 46 Y C 1.861 177.766 175.900 0.008 0.000 1.089 46 Y CA -0.502 57.601 58.100 0.005 0.000 1.444 46 Y CB 0.523 38.983 38.460 -0.000 0.000 1.187 46 Y HN 0.170 nan 8.280 nan 0.000 0.523 47 G N 3.050 111.942 108.800 0.153 0.000 2.432 47 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 47 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 47 G C 1.588 176.525 174.900 0.062 0.000 1.135 47 G CA 0.556 45.707 45.100 0.085 0.000 0.767 47 G HN 0.597 nan 8.290 nan 0.000 0.550 48 L N 0.322 121.570 121.223 0.042 0.000 2.027 48 L HA 0.047 4.387 4.340 -0.000 0.000 0.206 48 L C 2.749 179.640 176.870 0.035 0.000 1.074 48 L CA 2.001 56.852 54.840 0.019 0.000 0.745 48 L CB -0.775 41.275 42.059 -0.015 0.000 0.898 48 L HN 0.168 nan 8.230 nan 0.000 0.433 49 Q N -0.918 118.916 119.800 0.057 0.000 2.124 49 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 49 Q C 2.175 178.219 176.000 0.074 0.000 0.977 49 Q CA 2.178 58.022 55.803 0.068 0.000 0.850 49 Q CB -0.357 28.444 28.738 0.106 0.000 0.901 49 Q HN 0.529 nan 8.270 nan 0.000 0.429 50 M N -0.528 119.123 119.600 0.086 0.000 2.159 50 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 50 M C 2.207 178.552 176.300 0.075 0.000 1.063 50 M CA 1.482 56.831 55.300 0.082 0.000 1.110 50 M CB -0.225 32.422 32.600 0.078 0.000 1.374 50 M HN 0.131 nan 8.290 nan 0.000 0.411 51 R N 0.908 121.443 120.500 0.059 0.000 2.092 51 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 51 R C 1.686 178.015 176.300 0.049 0.000 1.119 51 R CA 1.616 57.746 56.100 0.050 0.000 0.970 51 R CB -0.095 30.225 30.300 0.033 0.000 0.864 51 R HN 0.409 nan 8.270 nan 0.000 0.440 52 E N 0.578 120.803 120.200 0.041 0.000 2.110 52 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 52 E C 2.065 178.687 176.600 0.037 0.000 0.988 52 E CA 1.329 57.745 56.400 0.027 0.000 0.804 52 E CB -0.084 29.626 29.700 0.017 0.000 0.745 52 E HN 0.365 nan 8.360 nan 0.000 0.458 53 L N 1.220 122.486 121.223 0.072 0.000 2.012 53 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 53 L C 2.005 178.989 176.870 0.190 0.000 1.073 53 L CA 1.060 55.973 54.840 0.123 0.000 0.748 53 L CB -0.388 41.778 42.059 0.179 0.000 0.891 53 L HN 0.099 nan 8.230 nan 0.000 0.431 54 D N -0.175 120.333 120.400 0.179 0.000 2.133 54 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 54 D C 2.254 178.660 176.300 0.175 0.000 0.997 54 D CA 1.014 55.143 54.000 0.216 0.000 0.840 54 D CB -0.218 40.652 40.800 0.116 0.000 0.947 54 D HN 0.125 nan 8.370 nan 0.000 0.452 55 R N 0.997 121.540 120.500 0.072 0.000 2.237 55 R HA -0.023 4.317 4.340 -0.000 0.000 0.219 55 R C 1.832 178.098 176.300 -0.055 0.000 1.080 55 R CA 0.293 56.402 56.100 0.015 0.000 0.995 55 R CB -0.595 29.703 30.300 -0.003 0.000 0.875 55 R HN 0.499 nan 8.270 nan 0.000 0.462 56 E N -0.470 119.641 120.200 -0.148 0.000 2.409 56 E HA -0.055 4.295 4.350 -0.000 0.000 0.198 56 E C -0.434 175.795 176.600 -0.617 0.000 1.024 56 E CA 0.441 56.602 56.400 -0.397 0.000 0.861 56 E CB -0.005 29.362 29.700 -0.555 0.000 0.788 56 E HN 0.129 nan 8.360 nan 0.000 0.521 57 F N 0.510 120.460 119.950 -0.001 0.000 2.444 57 F HA 0.461 4.988 4.527 0.000 0.000 0.342 57 F C 0.895 176.683 175.800 -0.021 0.000 1.121 57 F CA -0.806 57.189 58.000 -0.008 0.000 0.997 57 F CB 1.762 40.760 39.000 -0.004 0.000 1.130 57 F HN -0.229 nan 8.300 nan 0.000 0.454 58 G N 1.825 110.690 108.800 0.109 0.000 2.820 58 G HA2 0.697 4.657 3.960 -0.000 0.000 0.291 58 G HA3 0.697 4.657 3.960 -0.000 0.000 0.291 58 G C -1.490 173.429 174.900 0.031 0.000 1.323 58 G CA -0.723 44.398 45.100 0.035 0.000 1.055 58 G HN 0.610 nan 8.290 nan 0.000 0.520 59 E N -1.756 118.436 120.200 -0.013 0.000 2.321 59 E HA 0.557 4.907 4.350 -0.000 0.000 0.278 59 E C -1.918 174.645 176.600 -0.061 0.000 0.902 59 E CA -0.859 55.525 56.400 -0.027 0.000 0.758 59 E CB 2.101 31.790 29.700 -0.018 0.000 1.213 59 E HN 0.470 nan 8.360 nan 0.000 0.426 60 L N 2.778 123.952 121.223 -0.082 0.000 2.457 60 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 60 L C -0.965 175.832 176.870 -0.122 0.000 0.979 60 L CA -0.428 54.340 54.840 -0.120 0.000 0.857 60 L CB 1.272 43.219 42.059 -0.186 0.000 1.213 60 L HN 0.617 nan 8.230 nan 0.000 0.418 61 K N 2.685 123.034 120.400 -0.085 0.000 2.518 61 K HA -0.052 4.268 4.320 -0.000 0.000 0.276 61 K C 1.014 177.568 176.600 -0.076 0.000 0.974 61 K CA 0.467 56.717 56.287 -0.061 0.000 0.986 61 K CB 0.715 33.195 32.500 -0.034 0.000 0.901 61 K HN 0.713 nan 8.250 nan 0.000 0.497 62 E N 2.447 122.619 120.200 -0.047 0.000 2.070 62 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 62 E C 1.042 177.633 176.600 -0.016 0.000 1.004 62 E CA 1.472 57.853 56.400 -0.032 0.000 0.805 62 E CB 0.259 29.955 29.700 -0.006 0.000 0.744 62 E HN 0.460 nan 8.360 nan 0.000 0.451 63 E N -0.203 119.999 120.200 0.003 0.000 2.110 63 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 63 E C 2.177 178.809 176.600 0.053 0.000 0.988 63 E CA 1.513 57.933 56.400 0.034 0.000 0.804 63 E CB -0.337 29.390 29.700 0.045 0.000 0.745 63 E HN 0.351 nan 8.360 nan 0.000 0.458 64 T N 0.929 115.497 114.554 0.023 0.000 2.777 64 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 64 T C 2.231 176.908 174.700 -0.039 0.000 1.040 64 T CA 1.217 63.334 62.100 0.029 0.000 1.141 64 T CB -0.556 68.265 68.868 -0.077 0.000 0.868 64 T HN 0.223 nan 8.240 nan 0.000 0.444 65 C N 1.519 120.706 119.300 -0.188 0.000 2.398 65 C HA -0.104 4.356 4.460 -0.000 0.000 0.276 65 C C 2.924 177.943 174.990 0.048 0.000 1.222 65 C CA 0.731 59.556 59.018 -0.322 0.000 1.746 65 C CB -1.025 26.512 27.740 -0.338 0.000 2.039 65 C HN 0.541 nan 8.230 nan 0.000 0.470 66 R N -0.064 120.476 120.500 0.067 0.000 2.092 66 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 66 R C 2.192 178.575 176.300 0.139 0.000 1.119 66 R CA 1.784 57.956 56.100 0.121 0.000 0.970 66 R CB -0.708 29.645 30.300 0.089 0.000 0.864 66 R HN 0.551 nan 8.270 nan 0.000 0.440 67 T N 1.432 116.066 114.554 0.134 0.000 2.746 67 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 67 T C 1.883 176.667 174.700 0.139 0.000 1.039 67 T CA 1.233 63.413 62.100 0.133 0.000 1.142 67 T CB -0.151 68.809 68.868 0.152 0.000 0.866 67 T HN 0.143 nan 8.240 nan 0.000 0.444 68 I N 0.482 121.181 120.570 0.215 0.000 2.226 68 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 68 I C 2.210 178.415 176.117 0.147 0.000 1.100 68 I CA 1.323 62.794 61.300 0.285 0.000 1.374 68 I CB -0.391 37.841 38.000 0.387 0.000 1.057 68 I HN 0.213 nan 8.210 nan 0.000 0.413 69 I N 0.425 121.110 120.570 0.191 0.000 2.252 69 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 69 I C 2.196 178.363 176.117 0.083 0.000 1.102 69 I CA 1.395 62.786 61.300 0.152 0.000 1.385 69 I CB -0.384 37.753 38.000 0.228 0.000 1.064 69 I HN 0.233 nan 8.210 nan 0.000 0.414 70 D N 1.163 121.637 120.400 0.124 0.000 2.149 70 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 70 D C 2.112 178.417 176.300 0.008 0.000 0.990 70 D CA 1.398 55.502 54.000 0.173 0.000 0.839 70 D CB -0.045 40.910 40.800 0.259 0.000 0.948 70 D HN 0.288 nan 8.370 nan 0.000 0.460 71 I N -0.269 120.231 120.570 -0.116 0.000 2.252 71 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 71 I C 2.474 178.313 176.117 -0.463 0.000 1.102 71 I CA 0.737 61.855 61.300 -0.303 0.000 1.385 71 I CB -0.169 37.601 38.000 -0.382 0.000 1.064 71 I HN 0.062 nan 8.210 nan 0.000 0.414 72 M N -0.213 119.023 119.600 -0.606 0.000 2.132 72 M HA -0.210 4.270 4.480 -0.000 0.000 0.263 72 M C 2.301 178.295 176.300 -0.511 0.000 1.065 72 M CA 1.607 56.406 55.300 -0.834 0.000 1.122 72 M CB -0.411 31.469 32.600 -1.201 0.000 1.365 72 M HN 0.087 nan 8.290 nan 0.000 0.411 73 E N 0.928 120.953 120.200 -0.293 0.000 2.077 73 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 73 E C 1.888 178.369 176.600 -0.198 0.000 0.989 73 E CA 1.505 57.935 56.400 0.051 0.000 0.800 73 E CB -0.301 29.584 29.700 0.308 0.000 0.746 73 E HN 0.419 nan 8.360 nan 0.000 0.452 74 M N -0.957 118.228 119.600 -0.691 0.000 2.080 74 M HA -0.241 4.239 4.480 -0.000 0.000 0.260 74 M C 1.624 177.337 176.300 -0.978 0.000 1.068 74 M CA 1.753 56.110 55.300 -1.571 0.000 1.109 74 M CB -0.271 31.454 32.600 -1.458 0.000 1.342 74 M HN 0.212 nan 8.290 nan 0.000 0.405 75 Y N -0.751 119.214 120.300 -0.559 0.000 2.224 75 Y HA -0.283 4.267 4.550 0.000 0.000 0.289 75 Y C 2.500 178.238 175.900 -0.271 0.000 1.146 75 Y CA 2.151 60.009 58.100 -0.404 0.000 1.182 75 Y CB -0.842 37.392 38.460 -0.377 0.000 0.983 75 Y HN 0.526 nan 8.280 nan 0.000 0.524 76 H N -0.290 118.768 119.070 -0.020 0.000 2.319 76 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 76 H C 2.198 177.576 175.328 0.083 0.000 1.092 76 H CA 1.770 57.912 56.048 0.156 0.000 1.302 76 H CB -0.361 29.638 29.762 0.396 0.000 1.373 76 H HN 0.215 nan 8.280 nan 0.000 0.497 77 A N 0.788 123.463 122.820 -0.241 0.000 1.908 77 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 77 A C 2.644 180.048 177.584 -0.300 0.000 1.181 77 A CA 1.624 53.456 52.037 -0.342 0.000 0.627 77 A CB -0.938 17.711 19.000 -0.586 0.000 0.818 77 A HN 0.491 nan 8.150 nan 0.000 0.445 78 L N -1.790 119.216 121.223 -0.361 0.000 1.988 78 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 78 L C 2.776 179.598 176.870 -0.080 0.000 1.071 78 L CA 1.738 56.420 54.840 -0.263 0.000 0.744 78 L CB -0.754 41.066 42.059 -0.399 0.000 0.893 78 L HN 0.570 nan 8.230 nan 0.000 0.433 79 H N -0.176 118.809 119.070 -0.141 0.000 2.352 79 H HA -0.158 4.398 4.556 0.000 0.000 0.299 79 H C 2.225 177.620 175.328 0.112 0.000 1.097 79 H CA 2.144 58.177 56.048 -0.026 0.000 1.311 79 H CB 0.188 29.892 29.762 -0.096 0.000 1.377 79 H HN 0.092 nan 8.280 nan 0.000 0.504 80 V N 0.285 120.255 119.914 0.094 0.000 2.343 80 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 80 V C 2.724 178.856 176.094 0.064 0.000 1.051 80 V CA 1.833 64.169 62.300 0.061 0.000 1.036 80 V CB -0.648 31.113 31.823 -0.102 0.000 0.654 80 V HN 0.380 nan 8.190 nan 0.000 0.451 81 S N -1.363 114.354 115.700 0.029 0.000 2.370 81 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 81 S C 1.499 176.154 174.600 0.091 0.000 1.033 81 S CA 2.035 60.272 58.200 0.062 0.000 1.011 81 S CB -0.451 62.765 63.200 0.027 0.000 0.852 81 S HN 0.804 nan 8.310 nan 0.000 0.457 82 W N 2.645 123.871 121.300 -0.123 0.000 2.378 82 W HA -0.177 4.483 4.660 -0.000 0.000 0.313 82 W C 2.660 179.091 176.519 -0.147 0.000 1.197 82 W CA 1.764 59.021 57.345 -0.146 0.000 1.304 82 W CB -0.808 28.524 29.460 -0.212 0.000 1.148 82 W HN 0.335 nan 8.180 nan 0.000 0.494 83 S N 0.511 116.202 115.700 -0.015 0.000 2.407 83 S HA -0.302 4.168 4.470 -0.000 0.000 0.235 83 S C 1.573 176.051 174.600 -0.203 0.000 1.036 83 S CA 1.706 59.781 58.200 -0.209 0.000 1.013 83 S CB -1.032 62.198 63.200 0.050 0.000 0.820 83 S HN 0.456 nan 8.310 nan 0.000 0.476 84 N N 1.106 119.752 118.700 -0.090 0.000 2.461 84 N HA 0.191 4.931 4.740 -0.000 0.000 0.188 84 N C -0.320 175.128 175.510 -0.103 0.000 1.134 84 N CA 0.205 53.223 53.050 -0.054 0.000 0.878 84 N CB -0.136 38.382 38.487 0.051 0.000 0.972 84 N HN 0.515 nan 8.380 nan 0.000 0.456 85 L N 1.662 122.765 121.223 -0.199 0.000 2.363 85 L HA 0.117 4.457 4.340 -0.000 0.000 0.286 85 L C 1.810 178.549 176.870 -0.219 0.000 1.106 85 L CA -0.165 54.556 54.840 -0.198 0.000 0.859 85 L CB 0.793 42.703 42.059 -0.248 0.000 1.223 85 L HN -0.010 nan 8.230 nan 0.000 0.446 86 Q N 1.901 121.617 119.800 -0.140 0.000 2.062 86 Q HA -0.211 4.129 4.340 -0.000 0.000 0.209 86 Q C 0.498 176.421 176.000 -0.127 0.000 0.996 86 Q CA 1.889 57.620 55.803 -0.120 0.000 0.859 86 Q CB 0.045 28.736 28.738 -0.078 0.000 0.920 86 Q HN 0.765 nan 8.270 nan 0.000 0.415 87 D N 0.350 120.684 120.400 -0.109 0.000 2.885 87 D HA -0.052 4.588 4.640 -0.000 0.000 0.234 87 D C 0.351 176.580 176.300 -0.118 0.000 1.129 87 D CA 0.130 54.075 54.000 -0.091 0.000 0.991 87 D CB -0.014 40.751 40.800 -0.059 0.000 1.137 87 D HN 0.228 nan 8.370 nan 0.000 0.459 88 Q N 0.014 119.706 119.800 -0.180 0.000 2.561 88 Q HA -0.154 4.186 4.340 -0.000 0.000 0.217 88 Q C 0.192 176.146 176.000 -0.076 0.000 0.980 88 Q CA 0.416 56.072 55.803 -0.245 0.000 0.927 88 Q CB -0.060 28.431 28.738 -0.412 0.000 0.980 88 Q HN 0.428 nan 8.270 nan 0.000 0.525 89 Q N -1.473 118.302 119.800 -0.040 0.000 0.666 89 Q HA -0.210 4.130 4.340 -0.000 0.000 0.322 89 Q C -0.570 175.449 176.000 0.032 0.000 1.073 89 Q CA 1.330 57.135 55.803 0.003 0.000 0.400 89 Q CB -1.121 27.627 28.738 0.018 0.000 5.347 89 Q HN 0.214 nan 8.270 nan 0.000 0.362 90 S N 0.291 116.014 115.700 0.040 0.000 2.994 90 S HA 0.359 4.829 4.470 -0.000 0.000 0.247 90 S C -0.355 174.290 174.600 0.074 0.000 1.323 90 S CA 0.017 58.245 58.200 0.047 0.000 1.246 90 S CB -0.640 62.578 63.200 0.030 0.000 0.994 90 S HN 0.265 nan 8.310 nan 0.000 0.484 91 I N 2.089 122.736 120.570 0.129 0.000 2.371 91 I HA 0.203 4.373 4.170 -0.000 0.000 0.282 91 I C -0.113 176.147 176.117 0.238 0.000 1.031 91 I CA -0.756 60.655 61.300 0.185 0.000 1.180 91 I CB 0.988 39.159 38.000 0.284 0.000 1.336 91 I HN 0.045 nan 8.210 nan 0.000 0.467 92 D N 5.132 125.590 120.400 0.097 0.000 2.425 92 D HA -0.062 4.578 4.640 -0.000 0.000 0.247 92 D C 1.178 177.408 176.300 -0.116 0.000 1.147 92 D CA 0.364 54.390 54.000 0.043 0.000 0.879 92 D CB 1.159 41.964 40.800 0.007 0.000 1.179 92 D HN 0.606 nan 8.370 nan 0.000 0.456 93 E N 3.340 123.423 120.200 -0.195 0.000 2.118 93 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 93 E C 1.763 178.140 176.600 -0.372 0.000 0.992 93 E CA 0.722 56.760 56.400 -0.604 0.000 0.804 93 E CB 0.104 29.519 29.700 -0.475 0.000 0.741 93 E HN 0.518 nan 8.360 nan 0.000 0.458 94 R N 0.325 120.710 120.500 -0.191 0.000 2.152 94 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 94 R C 2.007 178.239 176.300 -0.113 0.000 1.117 94 R CA 1.300 57.319 56.100 -0.135 0.000 0.981 94 R CB 0.041 30.288 30.300 -0.088 0.000 0.870 94 R HN 0.118 nan 8.270 nan 0.000 0.451 95 R N -0.907 119.525 120.500 -0.113 0.000 2.240 95 R HA 0.057 4.397 4.340 -0.000 0.000 0.203 95 R C 1.131 177.430 176.300 -0.002 0.000 1.011 95 R CA 0.445 56.517 56.100 -0.047 0.000 1.007 95 R CB 0.435 30.703 30.300 -0.054 0.000 0.911 95 R HN 0.055 nan 8.270 nan 0.000 0.468 96 V N 1.331 121.168 119.914 -0.128 0.000 3.249 96 V HA 0.084 4.204 4.120 -0.000 0.000 0.338 96 V C -0.307 175.805 176.094 0.029 0.000 1.363 96 V CA 0.612 62.837 62.300 -0.126 0.000 1.205 96 V CB 0.717 32.267 31.823 -0.453 0.000 1.164 96 V HN 0.125 nan 8.190 nan 0.000 0.458 97 T N 0.703 115.267 114.554 0.018 0.000 2.812 97 T HA 0.395 4.745 4.350 -0.000 0.000 0.282 97 T C -0.695 173.751 174.700 -0.423 0.000 0.990 97 T CA -0.316 61.688 62.100 -0.160 0.000 0.960 97 T CB 1.457 70.214 68.868 -0.184 0.000 0.948 97 T HN 0.102 nan 8.240 nan 0.000 0.438 98 F N 4.120 123.547 119.950 -0.872 0.000 2.506 98 F HA 0.295 4.822 4.527 0.000 0.000 0.371 98 F C 0.567 176.117 175.800 -0.416 0.000 1.078 98 F CA -0.800 56.519 58.000 -1.135 0.000 1.195 98 F CB 0.235 38.775 39.000 -0.767 0.000 1.099 98 F HN 0.509 nan 8.300 nan 0.000 0.548 99 L N 5.434 126.142 121.223 -0.860 0.000 2.638 99 L HA 0.336 4.676 4.340 -0.000 0.000 0.232 99 L C 1.215 177.722 176.870 -0.605 0.000 1.099 99 L CA 0.534 55.053 54.840 -0.535 0.000 0.883 99 L CB -0.622 41.247 42.059 -0.317 0.000 1.136 99 L HN 0.972 nan 8.230 nan 0.000 0.492 100 G N 0.462 108.509 108.800 -1.254 0.000 2.445 100 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 100 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 100 G C -0.889 173.689 174.900 -0.538 0.000 1.217 100 G CA -0.648 43.924 45.100 -0.879 0.000 1.002 100 G HN -0.069 nan 8.290 nan 0.000 0.574 101 F N 0.440 120.468 119.950 0.131 0.000 2.631 101 F HA 0.607 5.134 4.527 -0.000 0.000 0.328 101 F C 0.055 175.933 175.800 0.131 0.000 1.067 101 F CA -0.222 57.913 58.000 0.224 0.000 0.969 101 F CB 1.905 41.126 39.000 0.368 0.000 1.332 101 F HN 0.531 nan 8.300 nan 0.000 0.490 102 D N 0.890 121.500 120.400 0.350 0.000 2.339 102 D HA 0.386 5.026 4.640 -0.000 0.000 0.256 102 D C 0.837 177.223 176.300 0.145 0.000 1.214 102 D CA 0.234 54.339 54.000 0.175 0.000 0.877 102 D CB 1.500 42.380 40.800 0.133 0.000 1.111 102 D HN 0.616 nan 8.370 nan 0.000 0.478 103 A N 4.200 127.085 122.820 0.108 0.000 1.917 103 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 103 A C 2.095 179.698 177.584 0.032 0.000 1.182 103 A CA 2.180 54.262 52.037 0.075 0.000 0.633 103 A CB -0.835 18.204 19.000 0.066 0.000 0.819 103 A HN 0.676 nan 8.150 nan 0.000 0.448 104 A N -1.248 121.585 122.820 0.022 0.000 1.897 104 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 104 A C 2.224 179.797 177.584 -0.019 0.000 1.181 104 A CA 2.309 54.347 52.037 0.001 0.000 0.620 104 A CB -0.688 18.314 19.000 0.003 0.000 0.821 104 A HN 0.865 nan 8.150 nan 0.000 0.443 105 T N -4.095 110.450 114.554 -0.015 0.000 3.003 105 T HA 0.289 4.639 4.350 -0.000 0.000 0.261 105 T C 0.484 175.117 174.700 -0.112 0.000 1.003 105 T CA 0.338 62.410 62.100 -0.048 0.000 0.917 105 T CB 0.202 69.063 68.868 -0.013 0.000 1.084 105 T HN 0.421 nan 8.240 nan 0.000 0.522 106 E N 0.708 120.854 120.200 -0.089 0.000 2.989 106 E HA 0.526 4.876 4.350 -0.000 0.000 0.207 106 E C 1.386 177.839 176.600 -0.246 0.000 0.989 106 E CA -0.200 56.069 56.400 -0.219 0.000 1.186 106 E CB 0.739 30.527 29.700 0.146 0.000 1.141 106 E HN 0.486 nan 8.360 nan 0.000 0.454 107 A N 0.960 123.656 122.820 -0.207 0.000 1.933 107 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 107 A C 2.103 179.603 177.584 -0.142 0.000 1.175 107 A CA 1.158 53.128 52.037 -0.111 0.000 0.628 107 A CB -0.130 18.821 19.000 -0.081 0.000 0.814 107 A HN 0.142 nan 8.150 nan 0.000 0.444 108 R N -1.455 118.869 120.500 -0.294 0.000 2.105 108 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 108 R C 1.957 178.214 176.300 -0.071 0.000 1.135 108 R CA 1.844 57.815 56.100 -0.214 0.000 0.967 108 R CB -0.521 29.609 30.300 -0.284 0.000 0.861 108 R HN 0.654 nan 8.270 nan 0.000 0.442 109 Y N 0.147 120.313 120.300 -0.223 0.000 2.200 109 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 109 Y C 2.049 177.896 175.900 -0.089 0.000 1.137 109 Y CA 0.307 58.164 58.100 -0.405 0.000 1.163 109 Y CB -0.941 36.825 38.460 -1.157 0.000 0.988 109 Y HN 0.039 nan 8.280 nan 0.000 0.518 110 L N 0.364 121.707 121.223 0.200 0.000 2.056 110 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 110 L C 2.381 179.419 176.870 0.279 0.000 1.078 110 L CA 2.095 57.150 54.840 0.360 0.000 0.749 110 L CB -1.263 40.982 42.059 0.310 0.000 0.901 110 L HN 0.180 nan 8.230 nan 0.000 0.433 111 G N -1.436 107.481 108.800 0.195 0.000 2.469 111 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.219 111 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.219 111 G C 1.567 176.622 174.900 0.258 0.000 1.150 111 G CA 1.203 46.414 45.100 0.186 0.000 0.763 111 G HN 0.522 nan 8.290 nan 0.000 0.561 112 Y N 0.799 121.180 120.300 0.135 0.000 2.263 112 Y HA 0.022 4.572 4.550 -0.000 0.000 0.292 112 Y C 2.876 178.907 175.900 0.219 0.000 1.130 112 Y CA 0.820 59.014 58.100 0.157 0.000 1.179 112 Y CB -0.199 38.327 38.460 0.110 0.000 0.998 112 Y HN 0.042 nan 8.280 nan 0.000 0.532 113 V N 0.559 120.639 119.914 0.276 0.000 2.255 113 V HA -0.375 3.745 4.120 -0.000 0.000 0.247 113 V C 2.396 178.501 176.094 0.018 0.000 1.051 113 V CA 2.427 64.803 62.300 0.126 0.000 1.018 113 V CB -0.594 31.364 31.823 0.225 0.000 0.641 113 V HN 0.318 nan 8.190 nan 0.000 0.445 114 R N -1.110 119.472 120.500 0.136 0.000 2.091 114 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 114 R C 2.211 178.569 176.300 0.097 0.000 1.136 114 R CA 2.155 58.348 56.100 0.155 0.000 0.959 114 R CB -0.577 29.847 30.300 0.207 0.000 0.856 114 R HN 0.544 nan 8.270 nan 0.000 0.437 115 F N 0.925 120.843 119.950 -0.055 0.000 2.102 115 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 115 F C 2.179 177.865 175.800 -0.189 0.000 1.105 115 F CA 1.486 59.419 58.000 -0.112 0.000 1.239 115 F CB -0.032 38.888 39.000 -0.135 0.000 0.991 115 F HN -0.092 nan 8.300 nan 0.000 0.474 116 M N -0.231 119.265 119.600 -0.173 0.000 2.159 116 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 116 M C 2.156 178.307 176.300 -0.247 0.000 1.063 116 M CA 1.210 56.349 55.300 -0.268 0.000 1.110 116 M CB -1.317 31.136 32.600 -0.245 0.000 1.374 116 M HN 0.099 nan 8.290 nan 0.000 0.411 117 V N 0.581 120.393 119.914 -0.170 0.000 2.331 117 V HA -0.162 3.958 4.120 -0.000 0.000 0.242 117 V C 1.956 177.978 176.094 -0.121 0.000 1.034 117 V CA 1.408 63.635 62.300 -0.121 0.000 1.027 117 V CB -0.672 31.144 31.823 -0.011 0.000 0.667 117 V HN 0.391 nan 8.190 nan 0.000 0.457 118 N N -0.214 118.427 118.700 -0.099 0.000 2.416 118 N HA -0.005 4.735 4.740 -0.000 0.000 0.177 118 N C 1.483 176.888 175.510 -0.174 0.000 1.036 118 N CA 0.877 53.875 53.050 -0.086 0.000 0.901 118 N CB 0.412 38.889 38.487 -0.017 0.000 0.976 118 N HN 0.365 nan 8.380 nan 0.000 0.444 119 V N 0.986 120.699 119.914 -0.335 0.000 2.599 119 V HA 0.052 4.173 4.120 -0.000 0.000 0.237 119 V C 1.816 177.654 176.094 -0.428 0.000 1.081 119 V CA 0.815 62.844 62.300 -0.452 0.000 1.107 119 V CB -0.112 31.212 31.823 -0.831 0.000 0.808 119 V HN 0.049 nan 8.190 nan 0.000 0.486 120 E N 0.819 120.709 120.200 -0.517 0.000 2.285 120 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 120 E C 1.790 178.237 176.600 -0.256 0.000 0.997 120 E CA 0.969 57.159 56.400 -0.351 0.000 0.845 120 E CB -0.274 29.233 29.700 -0.322 0.000 0.782 120 E HN 0.690 nan 8.360 nan 0.000 0.491 121 G N 2.093 110.743 108.800 -0.250 0.000 2.160 121 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 121 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 121 G C 0.223 174.966 174.900 -0.262 0.000 1.022 121 G CA 0.521 45.492 45.100 -0.215 0.000 0.741 121 G HN 0.239 nan 8.290 nan 0.000 0.508 122 R N -1.037 119.276 120.500 -0.312 0.000 2.500 122 R HA 0.523 4.863 4.340 -0.000 0.000 0.277 122 R C 0.873 176.907 176.300 -0.444 0.000 1.026 122 R CA -0.673 55.139 56.100 -0.479 0.000 1.058 122 R CB 0.197 30.154 30.300 -0.572 0.000 1.078 122 R HN 0.543 nan 8.270 nan 0.000 0.509 123 Y N 0.053 120.086 120.300 -0.446 0.000 3.589 123 Y HA -0.279 4.271 4.550 -0.000 0.000 0.218 123 Y C 1.487 177.139 175.900 -0.415 0.000 1.234 123 Y CA 1.222 58.912 58.100 -0.683 0.000 1.576 123 Y CB -2.605 35.108 38.460 -1.245 0.000 1.487 123 Y HN 0.817 nan 8.280 nan 0.000 0.616 124 T N -5.049 109.347 114.554 -0.263 0.000 3.007 124 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 124 T C 1.289 175.906 174.700 -0.140 0.000 1.107 124 T CA 1.756 63.729 62.100 -0.211 0.000 1.118 124 T CB -0.156 68.529 68.868 -0.305 0.000 0.889 124 T HN 0.607 nan 8.240 nan 0.000 0.506 125 H N -0.266 118.914 119.070 0.183 0.000 2.551 125 H HA 0.303 4.859 4.556 -0.000 0.000 0.266 125 H C 0.109 175.646 175.328 0.348 0.000 0.964 125 H CA -0.856 55.329 56.048 0.227 0.000 1.180 125 H CB -0.359 29.522 29.762 0.198 0.000 1.408 125 H HN 0.334 nan 8.280 nan 0.000 0.563 126 F N 2.367 122.438 119.950 0.201 0.000 2.607 126 F HA -0.042 4.485 4.527 -0.000 0.000 0.374 126 F C 1.218 177.117 175.800 0.166 0.000 1.104 126 F CA -0.384 57.734 58.000 0.197 0.000 1.296 126 F CB 0.274 39.462 39.000 0.313 0.000 1.085 126 F HN -0.029 nan 8.300 nan 0.000 0.584 127 D N 2.764 123.269 120.400 0.175 0.000 2.325 127 D HA 0.228 4.868 4.640 -0.000 0.000 0.251 127 D C 0.562 176.762 176.300 -0.166 0.000 1.196 127 D CA 0.146 54.151 54.000 0.008 0.000 0.866 127 D CB 1.458 42.224 40.800 -0.058 0.000 1.101 127 D HN 0.650 nan 8.370 nan 0.000 0.476 128 A N 2.312 124.892 122.820 -0.400 0.000 2.169 128 A HA 0.221 4.541 4.320 -0.000 0.000 0.212 128 A C 1.559 178.764 177.584 -0.632 0.000 1.153 128 A CA 0.725 52.118 52.037 -1.074 0.000 0.756 128 A CB -0.058 18.431 19.000 -0.850 0.000 0.813 128 A HN 0.754 nan 8.150 nan 0.000 0.471 129 G N -0.238 108.372 108.800 -0.317 0.000 2.273 129 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.280 129 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.280 129 G C 1.014 175.866 174.900 -0.081 0.000 1.047 129 G CA 1.443 46.438 45.100 -0.175 0.000 0.869 129 G HN 2.144 nan 8.290 nan 0.000 0.502 130 T N -5.521 108.970 114.554 -0.105 0.000 7.679 130 T HA -0.363 3.987 4.350 -0.000 0.000 0.300 130 T C 0.734 175.290 174.700 -0.240 0.000 2.098 130 T CA 2.637 64.668 62.100 -0.115 0.000 3.313 130 T CB -1.787 67.054 68.868 -0.045 0.000 1.898 130 T HN 1.704 nan 8.240 nan 0.000 1.144 131 H N 0.676 119.686 119.070 -0.101 0.000 2.637 131 H HA 0.572 5.128 4.556 -0.000 0.000 0.245 131 H C 1.313 176.607 175.328 -0.058 0.000 1.190 131 H CA -0.084 55.928 56.048 -0.059 0.000 0.934 131 H CB 0.736 30.477 29.762 -0.034 0.000 1.950 131 H HN 0.938 nan 8.280 nan 0.000 0.614 132 G N 0.772 109.530 108.800 -0.070 0.000 2.371 132 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.299 132 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.299 132 G C 0.116 175.076 174.900 0.099 0.000 1.014 132 G CA 0.533 45.584 45.100 -0.083 0.000 1.097 132 G HN 0.510 nan 8.290 nan 0.000 0.512 133 F N -2.897 117.086 119.950 0.054 0.000 2.884 133 F HA -0.195 4.332 4.527 0.000 0.000 0.294 133 F C 1.029 176.840 175.800 0.018 0.000 0.723 133 F CA 0.598 58.598 58.000 -0.000 0.000 1.294 133 F CB -1.960 37.086 39.000 0.077 0.000 1.551 133 F HN 0.597 nan 8.300 nan 0.000 0.363 134 N N 1.454 120.259 118.700 0.175 0.000 2.402 134 N HA 0.511 5.251 4.740 -0.000 0.000 0.259 134 N C 0.914 176.439 175.510 0.024 0.000 1.167 134 N CA 0.726 53.851 53.050 0.126 0.000 0.949 134 N CB 1.095 39.650 38.487 0.112 0.000 1.212 134 N HN 0.270 nan 8.380 nan 0.000 0.493 135 A N 3.357 126.181 122.820 0.007 0.000 2.172 135 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 135 A C 1.038 178.585 177.584 -0.061 0.000 1.154 135 A CA 0.916 52.913 52.037 -0.066 0.000 0.701 135 A CB -0.493 18.444 19.000 -0.105 0.000 0.789 135 A HN 0.887 nan 8.150 nan 0.000 0.465 136 Q N -2.256 117.528 119.800 -0.028 0.000 2.348 136 Q HA -0.188 4.152 4.340 -0.000 0.000 0.221 136 Q C 0.155 176.140 176.000 -0.024 0.000 0.735 136 Q CA 1.271 57.051 55.803 -0.040 0.000 1.351 136 Q CB -2.000 26.677 28.738 -0.102 0.000 1.640 136 Q HN 0.627 nan 8.270 nan 0.000 0.667 137 T N -1.031 113.517 114.554 -0.009 0.000 2.932 137 T HA 0.497 4.847 4.350 -0.000 0.000 0.318 137 T C -2.965 171.750 174.700 0.025 0.000 1.265 137 T CA -1.738 60.360 62.100 -0.003 0.000 1.036 137 T CB 1.726 70.575 68.868 -0.031 0.000 1.209 137 T HN -0.255 nan 8.240 nan 0.000 0.484 138 P HA 0.302 nan 4.420 nan 0.000 0.276 138 P C 0.275 177.626 177.300 0.085 0.000 1.243 138 P CA -0.318 62.853 63.100 0.118 0.000 0.768 138 P CB 0.398 32.168 31.700 0.117 0.000 0.856 139 M N 0.873 120.559 119.600 0.144 0.000 2.331 139 M HA 0.061 4.541 4.480 -0.000 0.000 0.266 139 M C 1.680 177.956 176.300 -0.041 0.000 1.055 139 M CA 0.227 55.418 55.300 -0.182 0.000 1.048 139 M CB -0.686 31.544 32.600 -0.616 0.000 1.460 139 M HN 0.509 nan 8.290 nan 0.000 0.519 140 W N 2.796 124.246 121.300 0.249 0.000 2.298 140 W HA -0.269 4.391 4.660 0.000 0.000 0.328 140 W C 1.421 178.048 176.519 0.181 0.000 1.259 140 W CA 2.165 59.713 57.345 0.340 0.000 1.251 140 W CB -0.233 29.419 29.460 0.320 0.000 1.161 140 W HN 0.316 nan 8.180 nan 0.000 0.466 141 E N 0.004 120.363 120.200 0.265 0.000 2.110 141 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 141 E C 1.937 178.524 176.600 -0.022 0.000 0.988 141 E CA 1.523 57.983 56.400 0.100 0.000 0.804 141 E CB -0.318 29.474 29.700 0.153 0.000 0.745 141 E HN -0.003 nan 8.360 nan 0.000 0.458 142 K N 0.780 121.145 120.400 -0.059 0.000 2.002 142 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 142 K C 1.766 178.335 176.600 -0.053 0.000 1.048 142 K CA 1.504 57.730 56.287 -0.102 0.000 0.930 142 K CB -0.616 31.759 32.500 -0.209 0.000 0.714 142 K HN 0.105 nan 8.250 nan 0.000 0.438 143 Y N 1.468 121.735 120.300 -0.055 0.000 2.207 143 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 143 Y C 2.291 178.091 175.900 -0.166 0.000 1.156 143 Y CA 1.254 59.302 58.100 -0.088 0.000 1.182 143 Y CB -0.615 37.797 38.460 -0.080 0.000 0.979 143 Y HN 0.197 nan 8.280 nan 0.000 0.521 144 Q N 0.204 119.938 119.800 -0.111 0.000 2.096 144 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 144 Q C 2.307 178.288 176.000 -0.031 0.000 0.982 144 Q CA 1.413 57.131 55.803 -0.142 0.000 0.850 144 Q CB -0.511 28.111 28.738 -0.193 0.000 0.901 144 Q HN 0.499 nan 8.270 nan 0.000 0.422 145 R N -0.260 120.231 120.500 -0.014 0.000 2.075 145 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 145 R C 2.445 178.752 176.300 0.012 0.000 1.126 145 R CA 1.303 57.406 56.100 0.005 0.000 0.963 145 R CB -0.269 30.032 30.300 0.002 0.000 0.858 145 R HN 0.291 nan 8.270 nan 0.000 0.435 146 M N 0.546 120.154 119.600 0.014 0.000 2.086 146 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 146 M C 2.275 178.577 176.300 0.004 0.000 1.067 146 M CA 1.643 56.937 55.300 -0.009 0.000 1.116 146 M CB -0.367 32.216 32.600 -0.028 0.000 1.348 146 M HN 0.108 nan 8.290 nan 0.000 0.407 147 L N 0.177 121.415 121.223 0.025 0.000 2.079 147 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 147 L C 2.315 179.256 176.870 0.120 0.000 1.081 147 L CA 1.143 56.033 54.840 0.082 0.000 0.752 147 L CB -0.856 41.281 42.059 0.129 0.000 0.896 147 L HN 0.395 nan 8.230 nan 0.000 0.433 148 N N -0.108 118.648 118.700 0.094 0.000 2.120 148 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 148 N C 1.670 177.221 175.510 0.069 0.000 1.024 148 N CA 1.342 54.446 53.050 0.090 0.000 0.852 148 N CB -0.079 38.440 38.487 0.053 0.000 1.003 148 N HN 0.046 nan 8.380 nan 0.000 0.424 149 V N -0.623 119.322 119.914 0.052 0.000 2.270 149 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 149 V C 1.939 178.070 176.094 0.060 0.000 1.043 149 V CA 1.677 64.003 62.300 0.043 0.000 1.014 149 V CB -0.881 30.959 31.823 0.028 0.000 0.645 149 V HN 0.467 nan 8.190 nan 0.000 0.447 150 W N 1.031 122.225 121.300 -0.176 0.000 2.335 150 W HA -0.199 4.461 4.660 0.000 0.000 0.311 150 W C 2.592 178.984 176.519 -0.212 0.000 1.213 150 W CA 1.985 59.174 57.345 -0.260 0.000 1.274 150 W CB -0.634 28.574 29.460 -0.420 0.000 1.148 150 W HN 0.347 nan 8.180 nan 0.000 0.498 151 H N -0.352 118.606 119.070 -0.188 0.000 2.546 151 H HA 0.127 4.683 4.556 -0.000 0.000 0.277 151 H C 2.019 177.226 175.328 -0.203 0.000 1.004 151 H CA 1.339 57.178 56.048 -0.348 0.000 1.231 151 H CB -0.835 28.788 29.762 -0.231 0.000 1.382 151 H HN 0.278 nan 8.280 nan 0.000 0.580 152 A N 0.326 123.137 122.820 -0.016 0.000 2.169 152 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 152 A C 1.208 178.770 177.584 -0.036 0.000 1.153 152 A CA -0.171 51.855 52.037 -0.018 0.000 0.756 152 A CB -0.236 18.765 19.000 0.003 0.000 0.813 152 A HN 0.270 nan 8.150 nan 0.000 0.471 153 C N 1.981 121.242 119.300 -0.065 0.000 2.627 153 C HA 0.233 4.693 4.460 -0.000 0.000 0.404 153 C C -0.309 174.641 174.990 -0.066 0.000 1.340 153 C CA -0.641 58.346 59.018 -0.052 0.000 1.758 153 C CB 0.282 27.996 27.740 -0.042 0.000 2.501 153 C HN 0.505 nan 8.230 nan 0.000 0.588 154 P HA -0.146 nan 4.420 nan 0.000 0.219 154 P C 0.396 177.689 177.300 -0.011 0.000 1.146 154 P CA 1.273 64.361 63.100 -0.021 0.000 0.808 154 P CB 0.390 32.088 31.700 -0.004 0.000 0.779 155 R N 0.013 120.515 120.500 0.004 0.000 2.562 155 R HA 0.259 4.599 4.340 -0.000 0.000 0.298 155 R C 0.904 177.210 176.300 0.009 0.000 0.961 155 R CA -0.376 55.749 56.100 0.041 0.000 0.881 155 R CB 1.153 31.506 30.300 0.088 0.000 1.159 155 R HN -0.150 nan 8.270 nan 0.000 0.450 156 Q N 1.736 121.538 119.800 0.004 0.000 2.396 156 Q HA 0.098 4.438 4.340 -0.000 0.000 0.209 156 Q C -0.565 175.387 176.000 -0.080 0.000 0.906 156 Q CA 0.654 56.362 55.803 -0.159 0.000 0.927 156 Q CB 0.576 28.994 28.738 -0.533 0.000 1.069 156 Q HN 0.500 nan 8.270 nan 0.000 0.523 157 Y N -0.984 119.385 120.300 0.115 0.000 2.587 157 Y HA 0.270 4.820 4.550 -0.000 0.000 0.337 157 Y C -0.275 175.605 175.900 -0.033 0.000 1.065 157 Y CA -1.167 56.921 58.100 -0.021 0.000 1.126 157 Y CB 1.078 39.452 38.460 -0.143 0.000 1.279 157 Y HN 0.112 nan 8.280 nan 0.000 0.489 158 H N -0.244 118.951 119.070 0.209 0.000 2.672 158 H HA -0.171 4.385 4.556 0.000 0.000 0.325 158 H C -1.160 174.219 175.328 0.085 0.000 1.158 158 H CA -0.048 56.071 56.048 0.118 0.000 1.134 158 H CB -1.772 28.055 29.762 0.109 0.000 1.553 158 H HN 0.360 nan 8.280 nan 0.000 0.419 159 L N 0.693 121.986 121.223 0.117 0.000 2.453 159 L HA 0.209 4.549 4.340 -0.000 0.000 0.261 159 L C 1.127 178.041 176.870 0.073 0.000 1.179 159 L CA 0.061 54.951 54.840 0.084 0.000 0.813 159 L CB 0.786 42.874 42.059 0.049 0.000 1.110 159 L HN 0.523 nan 8.230 nan 0.000 0.466 160 S N 0.908 116.642 115.700 0.056 0.000 2.614 160 S HA 0.356 4.826 4.470 -0.000 0.000 0.265 160 S C 0.995 175.616 174.600 0.035 0.000 1.303 160 S CA -0.214 58.010 58.200 0.039 0.000 1.000 160 S CB 1.472 64.690 63.200 0.031 0.000 0.935 160 S HN 0.687 nan 8.310 nan 0.000 0.551 161 A N 1.255 124.092 122.820 0.027 0.000 1.972 161 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 161 A C 2.162 179.763 177.584 0.029 0.000 1.169 161 A CA 1.550 53.607 52.037 0.034 0.000 0.635 161 A CB -1.295 17.718 19.000 0.022 0.000 0.810 161 A HN 0.975 nan 8.150 nan 0.000 0.446 162 N N -0.314 118.398 118.700 0.021 0.000 2.084 162 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 162 N C 1.697 177.217 175.510 0.017 0.000 1.030 162 N CA 1.659 54.719 53.050 0.017 0.000 0.849 162 N CB -0.165 38.331 38.487 0.014 0.000 1.012 162 N HN 0.649 nan 8.380 nan 0.000 0.423 163 E N 0.512 120.725 120.200 0.021 0.000 2.077 163 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 163 E C 2.220 178.827 176.600 0.011 0.000 0.989 163 E CA 0.933 57.347 56.400 0.023 0.000 0.800 163 E CB -0.051 29.671 29.700 0.036 0.000 0.746 163 E HN 0.455 nan 8.360 nan 0.000 0.452 164 I N 1.380 121.956 120.570 0.009 0.000 2.163 164 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 164 I C 1.938 178.042 176.117 -0.021 0.000 1.085 164 I CA 1.383 62.675 61.300 -0.015 0.000 1.347 164 I CB -0.355 37.659 38.000 0.024 0.000 1.044 164 I HN 0.110 nan 8.210 nan 0.000 0.408 165 N N 0.006 118.708 118.700 0.002 0.000 2.166 165 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 165 N C 1.885 177.390 175.510 -0.008 0.000 1.019 165 N CA 0.904 53.954 53.050 -0.000 0.000 0.856 165 N CB -0.029 38.464 38.487 0.011 0.000 0.993 165 N HN 0.355 nan 8.380 nan 0.000 0.426 166 Q N 0.202 119.999 119.800 -0.004 0.000 2.084 166 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 166 Q C 1.962 177.954 176.000 -0.013 0.000 0.978 166 Q CA 1.045 56.846 55.803 -0.003 0.000 0.844 166 Q CB -0.057 28.684 28.738 0.005 0.000 0.898 166 Q HN 0.493 nan 8.270 nan 0.000 0.426 167 I N 0.992 121.546 120.570 -0.028 0.000 2.193 167 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 167 I C 2.416 178.487 176.117 -0.077 0.000 1.084 167 I CA 0.908 62.173 61.300 -0.057 0.000 1.365 167 I CB -0.398 37.539 38.000 -0.104 0.000 1.064 167 I HN 0.248 nan 8.210 nan 0.000 0.410 168 I N -0.815 119.704 120.570 -0.084 0.000 2.454 168 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 168 I C 1.409 177.508 176.117 -0.030 0.000 1.156 168 I CA 1.628 62.889 61.300 -0.064 0.000 1.433 168 I CB -0.701 37.262 38.000 -0.061 0.000 1.082 168 I HN 0.245 nan 8.210 nan 0.000 0.432 169 N N 2.197 120.884 118.700 -0.023 0.000 2.461 169 N HA 0.203 4.943 4.740 -0.000 0.000 0.188 169 N C 1.068 176.572 175.510 -0.010 0.000 1.134 169 N CA 0.659 53.701 53.050 -0.013 0.000 0.878 169 N CB -0.064 38.419 38.487 -0.007 0.000 0.972 169 N HN 0.514 nan 8.380 nan 0.000 0.456 170 A N 0.000 122.813 122.820 -0.012 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 170 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 170 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486