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 1jxv_1_E DATA FIRST_RESID 4 DATA SEQUENCE CERTFIAIKP DGVQRGLVGE IIKRFEQKGF RLVGLKFMQA SEDLLKEHYV DATA SEQUENCE DLKDRPFFAG LVKYMHSGPV VAMVWEGLNV VKTGRVMLGE TNPADSKPGT DATA SEQUENCE IRGDFCIQVG RNIIHGSDSV ESAEKEIGLW FHPEELVDYT SCAQNWIYE 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 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.971 174.990 -0.031 0.000 1.270 4 C CA 0.000 58.978 59.018 -0.066 0.000 1.963 4 C CB 0.000 27.688 27.740 -0.086 0.000 2.134 5 E N 1.365 121.554 120.200 -0.018 0.000 2.459 5 E HA 0.263 4.599 4.350 -0.024 0.000 0.264 5 E C -0.330 176.264 176.600 -0.010 0.000 1.055 5 E CA 0.656 57.052 56.400 -0.007 0.000 0.957 5 E CB 0.555 30.257 29.700 0.003 0.000 0.952 5 E HN 0.465 nan 8.360 nan 0.000 0.448 6 R N 1.534 122.026 120.500 -0.012 0.000 2.725 6 R HA 0.389 4.715 4.340 -0.024 0.000 0.277 6 R C -0.965 175.333 176.300 -0.003 0.000 0.987 6 R CA -0.691 55.399 56.100 -0.017 0.000 0.901 6 R CB 2.358 32.644 30.300 -0.024 0.000 1.207 6 R HN 0.471 nan 8.270 nan 0.000 0.463 7 T N 0.973 115.525 114.554 -0.003 0.000 2.916 7 T HA 0.527 4.863 4.350 -0.024 0.000 0.292 7 T C -1.669 173.076 174.700 0.075 0.000 1.055 7 T CA -0.556 61.564 62.100 0.032 0.000 1.009 7 T CB 0.955 69.813 68.868 -0.017 0.000 1.118 7 T HN 0.353 nan 8.240 nan 0.000 0.497 8 F N 3.843 123.782 119.950 -0.019 0.000 2.404 8 F HA 0.757 5.269 4.527 -0.024 0.000 0.354 8 F C -1.126 174.660 175.800 -0.024 0.000 1.122 8 F CA -1.067 56.921 58.000 -0.020 0.000 1.080 8 F CB 0.462 39.480 39.000 0.030 0.000 1.131 8 F HN 0.405 nan 8.300 nan 0.000 0.471 9 I N 5.646 125.749 120.570 -0.778 0.000 2.436 9 I HA 0.596 4.751 4.170 -0.024 0.000 0.289 9 I C -0.764 174.831 176.117 -0.869 0.000 1.010 9 I CA -0.498 60.402 61.300 -0.666 0.000 1.098 9 I CB 1.890 39.628 38.000 -0.437 0.000 1.266 9 I HN 0.766 nan 8.210 nan 0.000 0.434 10 A N 7.509 129.936 122.820 -0.656 0.000 2.318 10 A HA 0.765 5.071 4.320 -0.024 0.000 0.317 10 A C -0.545 176.951 177.584 -0.148 0.000 1.159 10 A CA -0.496 51.255 52.037 -0.476 0.000 0.799 10 A CB 0.534 19.227 19.000 -0.512 0.000 1.194 10 A HN 0.652 nan 8.150 nan 0.000 0.479 11 I N 3.092 123.614 120.570 -0.080 0.000 2.337 11 I HA 0.136 4.291 4.170 -0.024 0.000 0.291 11 I C 0.524 176.667 176.117 0.044 0.000 1.046 11 I CA -0.126 61.183 61.300 0.015 0.000 1.324 11 I CB 0.928 38.951 38.000 0.039 0.000 1.409 11 I HN 0.661 nan 8.210 nan 0.000 0.494 12 K N 7.229 127.677 120.400 0.081 0.000 2.149 12 K HA 0.183 4.489 4.320 -0.024 0.000 0.245 12 K C -1.555 175.086 176.600 0.068 0.000 1.024 12 K CA -1.240 55.102 56.287 0.092 0.000 0.899 12 K CB 0.228 32.839 32.500 0.186 0.000 1.038 12 K HN 0.212 nan 8.250 nan 0.000 0.496 13 P HA -0.245 nan 4.420 nan 0.000 0.217 13 P C 0.483 177.831 177.300 0.081 0.000 1.151 13 P CA 1.534 64.611 63.100 -0.039 0.000 0.849 13 P CB 0.056 31.593 31.700 -0.271 0.000 0.787 14 D N -1.466 119.048 120.400 0.190 0.000 2.224 14 D HA -0.064 4.562 4.640 -0.024 0.000 0.205 14 D C 2.122 178.489 176.300 0.111 0.000 0.965 14 D CA 1.434 55.543 54.000 0.182 0.000 0.852 14 D CB -1.376 39.561 40.800 0.227 0.000 0.947 14 D HN 0.163 nan 8.370 nan 0.000 0.494 15 G N 0.985 109.846 108.800 0.101 0.000 2.403 15 G HA2 -0.113 3.833 3.960 -0.024 0.000 0.216 15 G HA3 -0.113 3.833 3.960 -0.024 0.000 0.216 15 G C 1.859 176.783 174.900 0.039 0.000 1.154 15 G CA 0.777 45.911 45.100 0.057 0.000 0.784 15 G HN 0.275 nan 8.290 nan 0.000 0.538 16 V N 0.397 120.354 119.914 0.072 0.000 2.283 16 V HA -0.163 3.943 4.120 -0.024 0.000 0.243 16 V C 2.923 179.054 176.094 0.063 0.000 1.039 16 V CA 1.636 63.988 62.300 0.086 0.000 1.016 16 V CB -0.475 31.452 31.823 0.174 0.000 0.650 16 V HN 0.247 nan 8.190 nan 0.000 0.449 17 Q N 0.252 120.093 119.800 0.068 0.000 2.152 17 Q HA -0.188 4.137 4.340 -0.024 0.000 0.206 17 Q C 2.177 178.199 176.000 0.036 0.000 0.985 17 Q CA 1.510 57.346 55.803 0.055 0.000 0.863 17 Q CB -0.311 28.467 28.738 0.066 0.000 0.904 17 Q HN 0.575 nan 8.270 nan 0.000 0.422 18 R N -0.702 119.815 120.500 0.027 0.000 2.334 18 R HA 0.142 4.468 4.340 -0.024 0.000 0.220 18 R C 0.591 176.874 176.300 -0.029 0.000 0.917 18 R CA 0.524 56.628 56.100 0.007 0.000 1.073 18 R CB 0.373 30.683 30.300 0.015 0.000 1.056 18 R HN 0.304 nan 8.270 nan 0.000 0.506 19 G N 1.754 110.536 108.800 -0.030 0.000 2.298 19 G HA2 -0.238 3.708 3.960 -0.024 0.000 0.287 19 G HA3 -0.238 3.708 3.960 -0.024 0.000 0.287 19 G C 0.290 175.125 174.900 -0.108 0.000 1.075 19 G CA -0.068 44.999 45.100 -0.054 0.000 0.960 19 G HN 0.341 nan 8.290 nan 0.000 0.502 20 L N -0.621 120.525 121.223 -0.128 0.000 2.857 20 L HA 0.194 4.520 4.340 -0.024 0.000 0.249 20 L C 2.347 179.133 176.870 -0.140 0.000 1.172 20 L CA -0.285 54.418 54.840 -0.230 0.000 0.980 20 L CB 0.530 42.398 42.059 -0.318 0.000 1.299 20 L HN 0.210 nan 8.230 nan 0.000 0.535 21 V N 0.575 120.446 119.914 -0.073 0.000 2.307 21 V HA -0.175 3.931 4.120 -0.024 0.000 0.245 21 V C 2.541 178.629 176.094 -0.010 0.000 1.045 21 V CA 2.371 64.654 62.300 -0.028 0.000 1.024 21 V CB -0.825 30.976 31.823 -0.037 0.000 0.651 21 V HN 0.586 nan 8.190 nan 0.000 0.449 22 G N -0.761 108.022 108.800 -0.028 0.000 2.408 22 G HA2 -0.264 3.682 3.960 -0.024 0.000 0.217 22 G HA3 -0.264 3.682 3.960 -0.024 0.000 0.217 22 G C 1.466 176.373 174.900 0.011 0.000 1.150 22 G CA 0.928 46.029 45.100 0.001 0.000 0.776 22 G HN 0.502 nan 8.290 nan 0.000 0.542 23 E N 0.660 120.834 120.200 -0.043 0.000 2.070 23 E HA -0.133 4.203 4.350 -0.024 0.000 0.197 23 E C 2.409 179.023 176.600 0.023 0.000 1.004 23 E CA 1.077 57.449 56.400 -0.047 0.000 0.805 23 E CB -0.351 29.206 29.700 -0.238 0.000 0.744 23 E HN 0.518 nan 8.360 nan 0.000 0.451 24 I N -0.126 120.457 120.570 0.022 0.000 2.252 24 I HA -0.228 3.928 4.170 -0.024 0.000 0.245 24 I C 2.255 178.496 176.117 0.207 0.000 1.102 24 I CA 0.885 62.259 61.300 0.123 0.000 1.385 24 I CB -0.196 37.869 38.000 0.108 0.000 1.064 24 I HN 0.150 nan 8.210 nan 0.000 0.414 25 I N 0.697 121.382 120.570 0.192 0.000 2.286 25 I HA -0.308 3.847 4.170 -0.024 0.000 0.248 25 I C 2.580 178.838 176.117 0.234 0.000 1.115 25 I CA 1.299 62.777 61.300 0.297 0.000 1.392 25 I CB -0.325 37.852 38.000 0.295 0.000 1.065 25 I HN 0.202 nan 8.210 nan 0.000 0.418 26 K N 0.999 121.486 120.400 0.145 0.000 2.097 26 K HA -0.166 4.140 4.320 -0.024 0.000 0.206 26 K C 2.288 178.910 176.600 0.038 0.000 1.049 26 K CA 1.095 57.440 56.287 0.096 0.000 0.933 26 K CB 0.065 32.604 32.500 0.065 0.000 0.717 26 K HN 0.173 nan 8.250 nan 0.000 0.442 27 R N -0.344 120.162 120.500 0.010 0.000 2.096 27 R HA -0.116 4.210 4.340 -0.024 0.000 0.235 27 R C 2.205 178.334 176.300 -0.286 0.000 1.127 27 R CA 1.316 57.339 56.100 -0.128 0.000 0.968 27 R CB -0.529 29.673 30.300 -0.164 0.000 0.861 27 R HN 0.264 nan 8.270 nan 0.000 0.440 28 F N 1.322 121.083 119.950 -0.315 0.000 2.234 28 F HA -0.021 4.492 4.527 -0.025 0.000 0.296 28 F C 2.402 178.004 175.800 -0.331 0.000 1.089 28 F CA 0.961 58.624 58.000 -0.561 0.000 1.343 28 F CB -0.091 37.909 39.000 -1.667 0.000 1.040 28 F HN 0.037 nan 8.300 nan 0.000 0.498 29 E N 0.194 120.420 120.200 0.042 0.000 2.047 29 E HA -0.267 4.068 4.350 -0.024 0.000 0.191 29 E C 2.191 178.826 176.600 0.057 0.000 0.987 29 E CA 1.429 57.944 56.400 0.191 0.000 0.799 29 E CB -0.375 29.470 29.700 0.242 0.000 0.752 29 E HN 0.563 nan 8.360 nan 0.000 0.449 30 Q N 1.141 120.936 119.800 -0.009 0.000 2.291 30 Q HA -0.169 4.157 4.340 -0.024 0.000 0.205 30 Q C 1.874 177.797 176.000 -0.128 0.000 0.970 30 Q CA 1.305 57.076 55.803 -0.053 0.000 0.876 30 Q CB -0.087 28.621 28.738 -0.051 0.000 0.935 30 Q HN -0.066 nan 8.270 nan 0.000 0.455 31 K N 0.662 120.940 120.400 -0.204 0.000 2.148 31 K HA -0.025 4.280 4.320 -0.024 0.000 0.204 31 K C 1.120 177.467 176.600 -0.422 0.000 1.050 31 K CA 1.714 57.792 56.287 -0.349 0.000 0.942 31 K CB -0.197 32.013 32.500 -0.483 0.000 0.724 31 K HN 0.477 nan 8.250 nan 0.000 0.446 32 G N -1.806 106.817 108.800 -0.294 0.000 2.205 32 G HA2 -0.151 3.795 3.960 -0.024 0.000 0.180 32 G HA3 -0.151 3.795 3.960 -0.024 0.000 0.180 32 G C -0.201 174.643 174.900 -0.093 0.000 1.004 32 G CA -0.242 44.724 45.100 -0.222 0.000 0.670 32 G HN 0.102 nan 8.290 nan 0.000 0.496 33 F N 1.102 121.144 119.950 0.154 0.000 2.406 33 F HA 0.656 5.170 4.527 -0.022 0.000 0.327 33 F C 1.168 177.253 175.800 0.475 0.000 1.153 33 F CA -0.807 57.377 58.000 0.307 0.000 1.218 33 F CB 0.735 39.935 39.000 0.333 0.000 1.215 33 F HN -0.007 nan 8.300 nan 0.000 0.570 34 R N 2.264 123.153 120.500 0.649 0.000 2.295 34 R HA 0.415 4.740 4.340 -0.024 0.000 0.324 34 R C -1.220 175.176 176.300 0.159 0.000 0.968 34 R CA -1.098 55.203 56.100 0.336 0.000 0.837 34 R CB 0.905 31.235 30.300 0.050 0.000 1.133 34 R HN 0.569 nan 8.270 nan 0.000 0.450 35 L N 6.138 127.288 121.223 -0.121 0.000 2.418 35 L HA 0.043 4.369 4.340 -0.024 0.000 0.274 35 L C 0.560 177.248 176.870 -0.303 0.000 1.135 35 L CA 0.580 54.974 54.840 -0.744 0.000 0.870 35 L CB 1.493 43.127 42.059 -0.709 0.000 1.154 35 L HN 0.620 nan 8.230 nan 0.000 0.462 36 V N 3.721 123.398 119.914 -0.396 0.000 3.612 36 V HA 0.632 4.738 4.120 -0.024 0.000 0.268 36 V C 0.514 176.449 176.094 -0.266 0.000 1.365 36 V CA 0.740 62.911 62.300 -0.215 0.000 1.044 36 V CB 0.366 32.075 31.823 -0.190 0.000 0.820 36 V HN 0.809 nan 8.190 nan 0.000 0.444 37 G N 0.882 109.418 108.800 -0.441 0.000 2.731 37 G HA2 0.635 4.581 3.960 -0.024 0.000 0.298 37 G HA3 0.635 4.581 3.960 -0.024 0.000 0.298 37 G C -2.266 172.474 174.900 -0.266 0.000 1.424 37 G CA -0.412 44.411 45.100 -0.460 0.000 1.029 37 G HN 0.461 nan 8.290 nan 0.000 0.518 38 L N 0.920 122.197 121.223 0.090 0.000 2.513 38 L HA 0.900 5.226 4.340 -0.024 0.000 0.261 38 L C -1.006 176.019 176.870 0.258 0.000 0.945 38 L CA -0.762 54.162 54.840 0.140 0.000 0.848 38 L CB 2.265 44.321 42.059 -0.005 0.000 1.334 38 L HN 0.638 nan 8.230 nan 0.000 0.407 39 K N 4.175 124.723 120.400 0.246 0.000 2.579 39 K HA 0.380 4.685 4.320 -0.024 0.000 0.257 39 K C -2.337 174.404 176.600 0.234 0.000 0.950 39 K CA -0.503 55.902 56.287 0.197 0.000 0.862 39 K CB 1.223 33.761 32.500 0.064 0.000 1.317 39 K HN 0.453 nan 8.250 nan 0.000 0.436 40 F N 6.652 126.621 119.950 0.032 0.000 2.449 40 F HA 0.578 5.091 4.527 -0.023 0.000 0.342 40 F C -0.691 175.120 175.800 0.018 0.000 1.127 40 F CA -0.453 57.562 58.000 0.024 0.000 0.975 40 F CB 0.994 40.004 39.000 0.016 0.000 1.146 40 F HN 0.530 nan 8.300 nan 0.000 0.444 41 M N 3.750 123.163 119.600 -0.312 0.000 2.683 41 M HA 0.468 4.934 4.480 -0.024 0.000 0.274 41 M C -1.872 174.229 176.300 -0.332 0.000 1.272 41 M CA -1.041 54.104 55.300 -0.259 0.000 0.833 41 M CB 2.348 34.904 32.600 -0.074 0.000 1.708 41 M HN 0.540 nan 8.290 nan 0.000 0.463 42 Q N 1.682 121.334 119.800 -0.248 0.000 2.368 42 Q HA 0.680 5.006 4.340 -0.024 0.000 0.256 42 Q C -0.839 175.090 176.000 -0.119 0.000 0.980 42 Q CA -0.377 55.299 55.803 -0.213 0.000 0.887 42 Q CB 1.666 30.254 28.738 -0.250 0.000 1.221 42 Q HN 0.826 nan 8.270 nan 0.000 0.458 43 A N 3.341 126.122 122.820 -0.063 0.000 2.524 43 A HA 0.274 4.580 4.320 -0.024 0.000 0.250 43 A C 0.239 177.833 177.584 0.016 0.000 1.078 43 A CA 0.057 52.032 52.037 -0.105 0.000 0.761 43 A CB 0.130 19.079 19.000 -0.085 0.000 1.012 43 A HN 0.864 nan 8.150 nan 0.000 0.500 44 S N 2.149 117.798 115.700 -0.085 0.000 2.585 44 S HA 0.119 4.575 4.470 -0.024 0.000 0.273 44 S C 0.708 175.208 174.600 -0.167 0.000 1.339 44 S CA 0.116 58.282 58.200 -0.056 0.000 1.028 44 S CB 0.606 63.732 63.200 -0.122 0.000 0.906 44 S HN 0.712 nan 8.310 nan 0.000 0.528 45 E N 1.289 121.282 120.200 -0.344 0.000 2.160 45 E HA -0.195 4.141 4.350 -0.024 0.000 0.195 45 E C 0.947 177.443 176.600 -0.173 0.000 0.991 45 E CA 1.452 57.667 56.400 -0.309 0.000 0.810 45 E CB -0.208 29.256 29.700 -0.394 0.000 0.742 45 E HN 0.689 nan 8.360 nan 0.000 0.466 46 D N 0.916 121.220 120.400 -0.160 0.000 2.084 46 D HA -0.137 4.489 4.640 -0.024 0.000 0.194 46 D C 2.001 178.214 176.300 -0.145 0.000 0.990 46 D CA 0.602 54.532 54.000 -0.118 0.000 0.826 46 D CB -0.307 40.426 40.800 -0.113 0.000 0.971 46 D HN 0.078 nan 8.370 nan 0.000 0.453 47 L N 0.562 121.648 121.223 -0.229 0.000 2.042 47 L HA -0.110 4.216 4.340 -0.024 0.000 0.210 47 L C 2.065 178.734 176.870 -0.335 0.000 1.076 47 L CA 1.447 56.069 54.840 -0.364 0.000 0.749 47 L CB -0.540 41.184 42.059 -0.557 0.000 0.893 47 L HN 0.024 nan 8.230 nan 0.000 0.432 48 L N -0.770 120.312 121.223 -0.234 0.000 2.093 48 L HA -0.190 4.136 4.340 -0.024 0.000 0.208 48 L C 2.594 179.493 176.870 0.049 0.000 1.085 48 L CA 1.310 56.095 54.840 -0.091 0.000 0.755 48 L CB -0.523 41.526 42.059 -0.016 0.000 0.904 48 L HN 0.257 nan 8.230 nan 0.000 0.435 49 K N -0.527 119.896 120.400 0.039 0.000 2.097 49 K HA -0.166 4.140 4.320 -0.024 0.000 0.205 49 K C 2.122 178.848 176.600 0.210 0.000 1.050 49 K CA 0.898 57.314 56.287 0.216 0.000 0.938 49 K CB -0.002 32.615 32.500 0.195 0.000 0.718 49 K HN 0.123 nan 8.250 nan 0.000 0.442 50 E N 0.272 120.505 120.200 0.055 0.000 2.106 50 E HA -0.181 4.155 4.350 -0.024 0.000 0.192 50 E C 1.877 178.485 176.600 0.014 0.000 0.984 50 E CA 1.235 57.642 56.400 0.012 0.000 0.806 50 E CB -0.091 29.567 29.700 -0.070 0.000 0.750 50 E HN 0.365 nan 8.360 nan 0.000 0.458 51 H N -1.061 117.936 119.070 -0.123 0.000 2.321 51 H HA -0.132 4.413 4.556 -0.019 0.000 0.300 51 H C 0.365 175.598 175.328 -0.158 0.000 1.087 51 H CA 1.506 57.442 56.048 -0.187 0.000 1.319 51 H CB -0.038 29.543 29.762 -0.301 0.000 1.379 51 H HN 0.051 nan 8.280 nan 0.000 0.501 52 Y N 0.171 120.600 120.300 0.216 0.000 2.933 52 Y HA 0.177 4.709 4.550 -0.031 0.000 0.380 52 Y C 1.372 177.464 175.900 0.321 0.000 1.056 52 Y CA -0.192 58.058 58.100 0.250 0.000 1.704 52 Y CB 0.173 38.809 38.460 0.293 0.000 1.558 52 Y HN 0.146 nan 8.280 nan 0.000 0.501 53 V N -0.122 119.945 119.914 0.254 0.000 2.719 53 V HA -0.162 3.943 4.120 -0.024 0.000 0.252 53 V C 1.234 177.364 176.094 0.061 0.000 1.065 53 V CA 1.830 64.213 62.300 0.138 0.000 1.086 53 V CB 0.130 31.986 31.823 0.054 0.000 0.700 53 V HN 0.343 nan 8.190 nan 0.000 0.467 54 D N 0.149 120.608 120.400 0.097 0.000 2.371 54 D HA 0.017 4.643 4.640 -0.024 0.000 0.221 54 D C 1.263 177.601 176.300 0.063 0.000 0.986 54 D CA 0.964 55.004 54.000 0.067 0.000 0.899 54 D CB 0.025 40.880 40.800 0.092 0.000 0.902 54 D HN 0.478 nan 8.370 nan 0.000 0.530 55 L N -0.483 120.802 121.223 0.104 0.000 3.014 55 L HA 0.262 4.588 4.340 -0.024 0.000 0.263 55 L C 1.809 178.551 176.870 -0.214 0.000 1.207 55 L CA -0.239 54.624 54.840 0.038 0.000 1.017 55 L CB 0.338 42.526 42.059 0.215 0.000 1.360 55 L HN -0.202 nan 8.230 nan 0.000 0.560 56 K N 0.896 121.030 120.400 -0.445 0.000 2.152 56 K HA -0.172 4.133 4.320 -0.024 0.000 0.206 56 K C 1.027 177.124 176.600 -0.839 0.000 1.048 56 K CA 1.708 57.329 56.287 -1.110 0.000 0.933 56 K CB 0.256 32.399 32.500 -0.595 0.000 0.721 56 K HN 0.286 nan 8.250 nan 0.000 0.447 57 D N -0.108 120.031 120.400 -0.436 0.000 2.379 57 D HA 0.009 4.634 4.640 -0.024 0.000 0.208 57 D C 0.053 176.209 176.300 -0.240 0.000 1.065 57 D CA 0.099 53.928 54.000 -0.286 0.000 0.848 57 D CB 0.327 41.018 40.800 -0.182 0.000 0.949 57 D HN 0.094 nan 8.370 nan 0.000 0.509 58 R N 1.699 122.018 120.500 -0.302 0.000 2.738 58 R HA 0.107 4.433 4.340 -0.024 0.000 0.268 58 R C -1.377 174.702 176.300 -0.369 0.000 1.062 58 R CA -0.861 55.019 56.100 -0.367 0.000 1.158 58 R CB -0.102 29.786 30.300 -0.686 0.000 1.046 58 R HN 0.015 nan 8.270 nan 0.000 0.493 59 P HA -0.080 nan 4.420 nan 0.000 0.217 59 P C 1.222 178.502 177.300 -0.033 0.000 1.154 59 P CA 1.159 64.208 63.100 -0.084 0.000 0.841 59 P CB -0.140 31.573 31.700 0.023 0.000 0.790 60 F N -1.640 118.360 119.950 0.084 0.000 2.494 60 F HA 0.006 4.525 4.527 -0.013 0.000 0.298 60 F C 2.039 177.888 175.800 0.083 0.000 1.106 60 F CA -0.203 57.834 58.000 0.062 0.000 1.452 60 F CB -1.999 37.017 39.000 0.026 0.000 1.085 60 F HN -0.235 nan 8.300 nan 0.000 0.569 61 F N 2.272 121.998 119.950 -0.374 0.000 2.063 61 F HA -0.305 4.223 4.527 0.002 0.000 0.298 61 F C 2.431 178.219 175.800 -0.019 0.000 1.105 61 F CA 1.953 59.831 58.000 -0.204 0.000 1.215 61 F CB -0.875 37.974 39.000 -0.253 0.000 0.972 61 F HN 0.099 nan 8.300 nan 0.000 0.483 62 A N 0.232 123.117 122.820 0.108 0.000 1.892 62 A HA -0.132 4.173 4.320 -0.024 0.000 0.218 62 A C 2.506 180.077 177.584 -0.022 0.000 1.188 62 A CA 2.002 54.056 52.037 0.027 0.000 0.631 62 A CB -1.863 17.193 19.000 0.094 0.000 0.822 62 A HN 0.565 nan 8.150 nan 0.000 0.447 63 G N -0.695 108.132 108.800 0.046 0.000 2.402 63 G HA2 -0.143 3.803 3.960 -0.024 0.000 0.216 63 G HA3 -0.143 3.803 3.960 -0.024 0.000 0.216 63 G C 1.583 176.525 174.900 0.070 0.000 1.162 63 G CA 0.855 45.996 45.100 0.068 0.000 0.777 63 G HN 0.420 nan 8.290 nan 0.000 0.539 64 L N 0.386 121.630 121.223 0.036 0.000 2.012 64 L HA -0.123 4.203 4.340 -0.024 0.000 0.210 64 L C 2.979 179.836 176.870 -0.022 0.000 1.073 64 L CA 1.178 56.012 54.840 -0.010 0.000 0.748 64 L CB -0.218 41.753 42.059 -0.146 0.000 0.891 64 L HN 0.149 nan 8.230 nan 0.000 0.431 65 V N -0.505 119.305 119.914 -0.173 0.000 2.515 65 V HA -0.246 3.859 4.120 -0.024 0.000 0.250 65 V C 2.435 178.519 176.094 -0.016 0.000 1.058 65 V CA 1.522 63.747 62.300 -0.126 0.000 1.064 65 V CB -0.459 31.157 31.823 -0.344 0.000 0.675 65 V HN 0.347 nan 8.190 nan 0.000 0.461 66 K N -0.189 120.214 120.400 0.005 0.000 2.057 66 K HA -0.182 4.123 4.320 -0.024 0.000 0.206 66 K C 2.071 178.747 176.600 0.127 0.000 1.050 66 K CA 1.602 57.931 56.287 0.070 0.000 0.935 66 K CB -0.613 31.928 32.500 0.070 0.000 0.715 66 K HN 0.528 nan 8.250 nan 0.000 0.439 67 Y N 0.058 120.384 120.300 0.043 0.000 2.184 67 Y HA -0.071 4.464 4.550 -0.026 0.000 0.290 67 Y C 1.666 177.611 175.900 0.076 0.000 1.129 67 Y CA 1.545 59.676 58.100 0.051 0.000 1.144 67 Y CB -0.099 38.382 38.460 0.034 0.000 0.995 67 Y HN -0.039 nan 8.280 nan 0.000 0.513 68 M N -0.432 119.080 119.600 -0.147 0.000 2.549 68 M HA -0.199 4.267 4.480 -0.024 0.000 0.260 68 M C 1.703 177.963 176.300 -0.067 0.000 1.076 68 M CA 1.446 56.668 55.300 -0.131 0.000 1.090 68 M CB -1.128 31.575 32.600 0.172 0.000 1.418 68 M HN 0.533 nan 8.290 nan 0.000 0.486 69 H N -0.704 118.280 119.070 -0.143 0.000 2.648 69 H HA 0.089 4.631 4.556 -0.023 0.000 0.265 69 H C 1.708 176.957 175.328 -0.131 0.000 0.961 69 H CA 0.874 56.852 56.048 -0.117 0.000 1.185 69 H CB 0.693 30.406 29.762 -0.081 0.000 1.449 69 H HN 0.350 nan 8.280 nan 0.000 0.523 70 S N -0.582 115.003 115.700 -0.192 0.000 2.555 70 S HA 0.160 4.616 4.470 -0.024 0.000 0.230 70 S C 1.018 175.493 174.600 -0.208 0.000 0.978 70 S CA 0.480 58.574 58.200 -0.177 0.000 0.934 70 S CB 0.261 63.402 63.200 -0.097 0.000 0.766 70 S HN 0.513 nan 8.310 nan 0.000 0.533 71 G N 0.770 109.415 108.800 -0.257 0.000 2.506 71 G HA2 0.541 4.487 3.960 -0.024 0.000 0.292 71 G HA3 0.541 4.487 3.960 -0.024 0.000 0.292 71 G C -3.564 171.202 174.900 -0.223 0.000 1.425 71 G CA -1.131 43.847 45.100 -0.203 0.000 0.788 71 G HN 0.084 nan 8.290 nan 0.000 0.490 72 P HA 0.479 nan 4.420 nan 0.000 0.277 72 P C -0.087 177.096 177.300 -0.195 0.000 1.240 72 P CA -0.287 62.592 63.100 -0.369 0.000 0.798 72 P CB 1.722 32.982 31.700 -0.734 0.000 0.979 73 V N -0.028 119.789 119.914 -0.162 0.000 2.864 73 V HA 0.561 4.667 4.120 -0.024 0.000 0.314 73 V C -0.423 175.732 176.094 0.101 0.000 1.073 73 V CA -1.058 61.248 62.300 0.011 0.000 0.956 73 V CB 1.981 33.834 31.823 0.050 0.000 1.023 73 V HN 0.217 nan 8.190 nan 0.000 0.435 74 V N 3.165 123.174 119.914 0.159 0.000 2.333 74 V HA 0.718 4.824 4.120 -0.024 0.000 0.274 74 V C 0.776 176.886 176.094 0.027 0.000 1.028 74 V CA 0.143 62.557 62.300 0.190 0.000 0.851 74 V CB 0.763 32.690 31.823 0.173 0.000 1.000 74 V HN 1.284 nan 8.190 nan 0.000 0.456 75 A N 7.458 130.316 122.820 0.063 0.000 2.301 75 A HA 0.879 5.185 4.320 -0.024 0.000 0.298 75 A C -0.260 177.449 177.584 0.207 0.000 1.185 75 A CA -0.335 51.712 52.037 0.018 0.000 0.830 75 A CB 0.449 19.552 19.000 0.171 0.000 1.112 75 A HN 0.818 nan 8.150 nan 0.000 0.508 76 M N 2.085 121.641 119.600 -0.072 0.000 2.572 76 M HA 0.497 4.963 4.480 -0.024 0.000 0.299 76 M C -1.241 174.873 176.300 -0.310 0.000 1.205 76 M CA -0.736 54.468 55.300 -0.159 0.000 0.876 76 M CB 2.516 35.007 32.600 -0.182 0.000 1.728 76 M HN 0.302 nan 8.290 nan 0.000 0.458 77 V N 1.141 120.735 119.914 -0.534 0.000 2.487 77 V HA 0.491 4.597 4.120 -0.024 0.000 0.298 77 V C -1.541 174.242 176.094 -0.518 0.000 1.028 77 V CA -0.471 61.570 62.300 -0.432 0.000 0.860 77 V CB 1.517 33.028 31.823 -0.521 0.000 0.991 77 V HN 0.797 nan 8.190 nan 0.000 0.427 78 W N 2.090 123.242 121.300 -0.247 0.000 2.706 78 W HA 0.702 5.346 4.660 -0.025 0.000 0.346 78 W C 0.014 176.438 176.519 -0.158 0.000 1.071 78 W CA -0.436 56.795 57.345 -0.190 0.000 1.206 78 W CB 1.539 30.841 29.460 -0.264 0.000 1.413 78 W HN 0.503 nan 8.180 nan 0.000 0.542 79 E N 1.347 121.660 120.200 0.188 0.000 2.272 79 E HA 0.703 5.039 4.350 -0.024 0.000 0.269 79 E C -0.329 176.417 176.600 0.243 0.000 0.877 79 E CA -0.618 55.843 56.400 0.102 0.000 0.755 79 E CB 1.921 31.641 29.700 0.033 0.000 1.192 79 E HN 0.664 nan 8.360 nan 0.000 0.422 80 G N 2.539 111.453 108.800 0.190 0.000 2.321 80 G HA2 0.089 4.035 3.960 -0.024 0.000 0.298 80 G HA3 0.089 4.035 3.960 -0.024 0.000 0.298 80 G C -1.379 173.701 174.900 0.300 0.000 1.385 80 G CA -1.026 44.322 45.100 0.413 0.000 0.856 80 G HN 0.561 nan 8.290 nan 0.000 0.584 81 L N 1.728 123.165 121.223 0.357 0.000 2.660 81 L HA 0.027 4.353 4.340 -0.024 0.000 0.272 81 L C 0.842 177.879 176.870 0.279 0.000 1.194 81 L CA 0.575 55.563 54.840 0.248 0.000 0.945 81 L CB -0.210 42.042 42.059 0.323 0.000 1.212 81 L HN 0.812 nan 8.230 nan 0.000 0.490 82 N N 2.548 121.335 118.700 0.144 0.000 2.725 82 N HA -0.208 4.518 4.740 -0.024 0.000 0.249 82 N C 0.958 176.513 175.510 0.075 0.000 1.103 82 N CA 0.995 54.110 53.050 0.108 0.000 0.707 82 N CB -0.769 37.792 38.487 0.124 0.000 1.043 82 N HN 0.564 nan 8.380 nan 0.000 0.553 83 V N -0.341 119.555 119.914 -0.031 0.000 2.594 83 V HA -0.180 3.926 4.120 -0.024 0.000 0.253 83 V C 2.044 178.023 176.094 -0.192 0.000 1.069 83 V CA 2.050 64.134 62.300 -0.361 0.000 1.082 83 V CB 0.083 31.551 31.823 -0.590 0.000 0.680 83 V HN 0.279 nan 8.190 nan 0.000 0.469 84 V N -0.087 119.785 119.914 -0.070 0.000 2.307 84 V HA -0.188 3.918 4.120 -0.024 0.000 0.245 84 V C 2.554 178.645 176.094 -0.005 0.000 1.045 84 V CA 2.330 64.614 62.300 -0.027 0.000 1.024 84 V CB -0.644 31.181 31.823 0.003 0.000 0.651 84 V HN 0.460 nan 8.190 nan 0.000 0.449 85 K N 0.063 120.471 120.400 0.013 0.000 2.076 85 K HA -0.045 4.261 4.320 -0.024 0.000 0.204 85 K C 2.207 178.826 176.600 0.032 0.000 1.051 85 K CA 1.525 57.827 56.287 0.025 0.000 0.949 85 K CB -0.982 31.538 32.500 0.034 0.000 0.726 85 K HN 0.449 nan 8.250 nan 0.000 0.443 86 T N -0.058 114.530 114.554 0.057 0.000 2.746 86 T HA -0.103 4.233 4.350 -0.024 0.000 0.267 86 T C 1.909 176.642 174.700 0.055 0.000 1.039 86 T CA 1.509 63.666 62.100 0.095 0.000 1.142 86 T CB -0.732 68.292 68.868 0.260 0.000 0.866 86 T HN 0.439 nan 8.240 nan 0.000 0.444 87 G N 1.507 110.321 108.800 0.023 0.000 2.476 87 G HA2 -0.282 3.663 3.960 -0.024 0.000 0.218 87 G HA3 -0.282 3.663 3.960 -0.024 0.000 0.218 87 G C 1.722 176.652 174.900 0.049 0.000 1.164 87 G CA 0.700 45.843 45.100 0.072 0.000 0.768 87 G HN 0.408 nan 8.290 nan 0.000 0.560 88 R N -0.480 120.032 120.500 0.021 0.000 2.081 88 R HA -0.002 4.324 4.340 -0.024 0.000 0.235 88 R C 2.743 179.046 176.300 0.004 0.000 1.131 88 R CA 1.081 57.187 56.100 0.010 0.000 0.960 88 R CB -0.449 29.856 30.300 0.008 0.000 0.856 88 R HN 0.307 nan 8.270 nan 0.000 0.436 89 V N 1.105 121.019 119.914 0.000 0.000 2.332 89 V HA -0.290 3.816 4.120 -0.024 0.000 0.248 89 V C 2.239 178.310 176.094 -0.038 0.000 1.055 89 V CA 1.822 64.114 62.300 -0.013 0.000 1.038 89 V CB -0.352 31.467 31.823 -0.007 0.000 0.651 89 V HN 0.353 nan 8.190 nan 0.000 0.450 90 M N -0.898 118.662 119.600 -0.067 0.000 2.200 90 M HA -0.075 4.391 4.480 -0.024 0.000 0.265 90 M C 2.079 178.330 176.300 -0.081 0.000 1.066 90 M CA 1.646 56.865 55.300 -0.135 0.000 1.127 90 M CB -0.327 32.080 32.600 -0.321 0.000 1.379 90 M HN 0.260 nan 8.290 nan 0.000 0.420 91 L N -0.179 121.034 121.223 -0.016 0.000 2.093 91 L HA 0.032 4.357 4.340 -0.024 0.000 0.208 91 L C 1.227 178.107 176.870 0.017 0.000 1.085 91 L CA 0.810 55.669 54.840 0.032 0.000 0.755 91 L CB -1.442 40.647 42.059 0.051 0.000 0.904 91 L HN 0.536 nan 8.230 nan 0.000 0.435 92 G N 0.111 108.911 108.800 0.000 0.000 2.710 92 G HA2 -0.197 3.749 3.960 -0.024 0.000 0.668 92 G HA3 -0.197 3.749 3.960 -0.024 0.000 0.668 92 G C -0.564 174.342 174.900 0.009 0.000 1.320 92 G CA -0.780 44.318 45.100 -0.003 0.000 0.860 92 G HN 0.152 nan 8.290 nan 0.000 0.538 93 E N -0.361 119.843 120.200 0.006 0.000 2.442 93 E HA 0.371 4.707 4.350 -0.024 0.000 0.262 93 E C 1.850 178.464 176.600 0.023 0.000 1.004 93 E CA 0.896 57.303 56.400 0.013 0.000 0.928 93 E CB 0.462 30.166 29.700 0.006 0.000 0.937 93 E HN 0.546 nan 8.360 nan 0.000 0.446 94 T N 1.829 116.402 114.554 0.032 0.000 2.759 94 T HA -0.191 4.145 4.350 -0.024 0.000 0.269 94 T C 0.674 175.392 174.700 0.030 0.000 1.042 94 T CA 1.353 63.480 62.100 0.045 0.000 1.140 94 T CB -0.226 68.677 68.868 0.058 0.000 0.864 94 T HN 0.352 nan 8.240 nan 0.000 0.455 95 N N 1.683 120.391 118.700 0.013 0.000 2.406 95 N HA 0.160 4.885 4.740 -0.024 0.000 0.251 95 N C -2.215 173.297 175.510 0.003 0.000 1.069 95 N CA -2.257 50.793 53.050 0.000 0.000 0.947 95 N CB 1.555 40.036 38.487 -0.010 0.000 1.111 95 N HN -0.090 nan 8.380 nan 0.000 0.497 96 P HA -0.128 nan 4.420 nan 0.000 0.220 96 P C 0.517 177.815 177.300 -0.005 0.000 1.144 96 P CA 1.033 64.137 63.100 0.006 0.000 0.800 96 P CB 0.188 31.896 31.700 0.014 0.000 0.772 97 A N -0.447 122.368 122.820 -0.008 0.000 2.014 97 A HA -0.130 4.175 4.320 -0.024 0.000 0.218 97 A C 1.624 179.201 177.584 -0.012 0.000 1.163 97 A CA 1.485 53.515 52.037 -0.011 0.000 0.652 97 A CB -0.735 18.258 19.000 -0.013 0.000 0.808 97 A HN 0.098 nan 8.150 nan 0.000 0.449 98 D N -0.149 120.246 120.400 -0.009 0.000 2.349 98 D HA 0.116 4.742 4.640 -0.024 0.000 0.214 98 D C -0.021 176.272 176.300 -0.011 0.000 1.063 98 D CA 0.187 54.182 54.000 -0.009 0.000 0.847 98 D CB 0.211 41.008 40.800 -0.004 0.000 0.933 98 D HN 0.189 nan 8.370 nan 0.000 0.513 99 S N 1.661 117.354 115.700 -0.013 0.000 2.531 99 S HA 0.131 4.587 4.470 -0.024 0.000 0.279 99 S C 0.572 175.154 174.600 -0.031 0.000 1.305 99 S CA -0.345 57.844 58.200 -0.018 0.000 1.058 99 S CB 1.383 64.575 63.200 -0.015 0.000 0.899 99 S HN -0.047 nan 8.310 nan 0.000 0.493 100 K N 2.937 123.315 120.400 -0.037 0.000 2.144 100 K HA 0.362 4.667 4.320 -0.024 0.000 0.270 100 K C -2.633 173.927 176.600 -0.067 0.000 1.005 100 K CA -2.566 53.694 56.287 -0.046 0.000 0.932 100 K CB 0.166 32.642 32.500 -0.040 0.000 1.021 100 K HN 0.272 nan 8.250 nan 0.000 0.462 101 P HA -0.039 nan 4.420 nan 0.000 0.265 101 P C 0.708 177.947 177.300 -0.101 0.000 1.187 101 P CA 0.932 63.972 63.100 -0.100 0.000 0.766 101 P CB 0.414 32.063 31.700 -0.085 0.000 0.820 102 G N 1.100 109.820 108.800 -0.134 0.000 2.284 102 G HA2 -0.192 3.754 3.960 -0.024 0.000 0.216 102 G HA3 -0.192 3.754 3.960 -0.024 0.000 0.216 102 G C 0.359 175.186 174.900 -0.122 0.000 1.009 102 G CA 0.219 45.247 45.100 -0.120 0.000 0.625 102 G HN 0.826 nan 8.290 nan 0.000 0.501 103 T N -0.850 113.636 114.554 -0.115 0.000 2.881 103 T HA 0.733 5.069 4.350 -0.024 0.000 0.278 103 T C 1.681 176.331 174.700 -0.084 0.000 0.982 103 T CA -0.098 61.950 62.100 -0.086 0.000 0.989 103 T CB 1.736 70.570 68.868 -0.057 0.000 1.058 103 T HN 0.195 nan 8.240 nan 0.000 0.529 104 I N 0.389 120.961 120.570 0.003 0.000 2.179 104 I HA -0.110 4.046 4.170 -0.024 0.000 0.242 104 I C 3.070 179.271 176.117 0.140 0.000 1.088 104 I CA 1.204 62.592 61.300 0.146 0.000 1.357 104 I CB -0.246 37.872 38.000 0.197 0.000 1.051 104 I HN 0.655 nan 8.210 nan 0.000 0.409 105 R N 0.434 120.981 120.500 0.078 0.000 2.115 105 R HA -0.042 4.284 4.340 -0.024 0.000 0.226 105 R C 2.351 178.653 176.300 0.003 0.000 1.100 105 R CA 1.162 57.303 56.100 0.068 0.000 0.980 105 R CB -0.531 29.803 30.300 0.056 0.000 0.875 105 R HN 0.435 nan 8.270 nan 0.000 0.445 106 G N 1.206 109.976 108.800 -0.050 0.000 2.402 106 G HA2 -0.229 3.716 3.960 -0.024 0.000 0.216 106 G HA3 -0.229 3.716 3.960 -0.024 0.000 0.216 106 G C 0.894 175.697 174.900 -0.161 0.000 1.162 106 G CA 0.729 45.777 45.100 -0.087 0.000 0.777 106 G HN 0.186 nan 8.290 nan 0.000 0.539 107 D N -0.157 120.058 120.400 -0.310 0.000 2.162 107 D HA 0.026 4.652 4.640 -0.024 0.000 0.203 107 D C 1.491 177.458 176.300 -0.555 0.000 0.967 107 D CA 0.660 54.303 54.000 -0.595 0.000 0.840 107 D CB -0.049 40.075 40.800 -1.127 0.000 0.972 107 D HN 0.360 nan 8.370 nan 0.000 0.482 108 F N -0.322 119.632 119.950 0.005 0.000 2.728 108 F HA 0.195 4.707 4.527 -0.025 0.000 0.314 108 F C 0.876 176.686 175.800 0.016 0.000 1.094 108 F CA -0.705 57.302 58.000 0.013 0.000 1.217 108 F CB 0.249 39.261 39.000 0.020 0.000 1.056 108 F HN -0.008 nan 8.300 nan 0.000 0.577 109 C N -1.991 117.395 119.300 0.143 0.000 3.332 109 C HA 0.695 5.141 4.460 -0.024 0.000 0.329 109 C C 0.760 175.778 174.990 0.047 0.000 1.434 109 C CA -0.860 58.217 59.018 0.099 0.000 1.314 109 C CB 1.059 28.863 27.740 0.107 0.000 1.664 109 C HN 0.229 nan 8.230 nan 0.000 0.457 110 I N -0.168 120.421 120.570 0.032 0.000 4.046 110 I HA 0.233 4.388 4.170 -0.024 0.000 0.285 110 I C 0.572 176.688 176.117 -0.000 0.000 1.183 110 I CA 0.317 61.624 61.300 0.012 0.000 1.337 110 I CB 0.154 38.160 38.000 0.010 0.000 1.478 110 I HN 0.786 nan 8.210 nan 0.000 0.452 111 Q N 1.067 120.864 119.800 -0.006 0.000 2.342 111 Q HA 0.260 4.586 4.340 -0.024 0.000 0.267 111 Q C 0.362 176.342 176.000 -0.033 0.000 1.038 111 Q CA -0.189 55.598 55.803 -0.026 0.000 0.832 111 Q CB 3.324 32.038 28.738 -0.039 0.000 1.323 111 Q HN 0.059 nan 8.270 nan 0.000 0.448 112 V N 3.789 123.676 119.914 -0.046 0.000 2.594 112 V HA -0.094 4.011 4.120 -0.024 0.000 0.253 112 V C 1.372 177.422 176.094 -0.073 0.000 1.069 112 V CA 2.706 64.976 62.300 -0.050 0.000 1.082 112 V CB -0.302 31.480 31.823 -0.068 0.000 0.680 112 V HN 0.950 nan 8.190 nan 0.000 0.469 113 G N -0.244 108.489 108.800 -0.111 0.000 2.572 113 G HA2 -0.051 3.895 3.960 -0.024 0.000 0.216 113 G HA3 -0.051 3.895 3.960 -0.024 0.000 0.216 113 G C 1.012 175.782 174.900 -0.216 0.000 1.133 113 G CA -0.090 44.908 45.100 -0.169 0.000 0.791 113 G HN 0.436 nan 8.290 nan 0.000 0.538 114 R N 1.133 121.556 120.500 -0.129 0.000 2.748 114 R HA 0.143 4.469 4.340 -0.024 0.000 0.283 114 R C -0.240 176.076 176.300 0.027 0.000 1.507 114 R CA -0.340 55.714 56.100 -0.076 0.000 1.666 114 R CB 0.219 30.474 30.300 -0.076 0.000 1.237 114 R HN 0.399 nan 8.270 nan 0.000 0.633 115 N N 1.137 119.876 118.700 0.065 0.000 2.321 115 N HA 0.036 4.761 4.740 -0.024 0.000 0.242 115 N C 0.826 176.410 175.510 0.124 0.000 1.141 115 N CA -0.484 52.616 53.050 0.084 0.000 0.864 115 N CB 0.209 38.737 38.487 0.068 0.000 1.100 115 N HN 0.350 nan 8.380 nan 0.000 0.510 116 I N -1.049 119.608 120.570 0.144 0.000 4.054 116 I HA -0.295 3.861 4.170 -0.024 0.000 0.121 116 I C -0.134 176.064 176.117 0.134 0.000 0.419 116 I CA 1.358 62.742 61.300 0.139 0.000 1.233 116 I CB -0.627 37.452 38.000 0.132 0.000 1.090 116 I HN 0.490 nan 8.210 nan 0.000 0.191 117 I N -1.867 118.790 120.570 0.144 0.000 2.908 117 I HA 0.379 4.534 4.170 -0.024 0.000 0.300 117 I C -0.970 175.247 176.117 0.167 0.000 1.385 117 I CA -0.775 60.600 61.300 0.126 0.000 1.004 117 I CB 1.801 39.861 38.000 0.100 0.000 1.309 117 I HN 0.174 nan 8.210 nan 0.000 0.449 118 H N 4.211 123.309 119.070 0.046 0.000 2.538 118 H HA 0.816 5.357 4.556 -0.025 0.000 0.353 118 H C -0.939 174.398 175.328 0.014 0.000 1.109 118 H CA -0.249 55.852 56.048 0.088 0.000 1.192 118 H CB 2.108 31.965 29.762 0.158 0.000 1.555 118 H HN 0.700 nan 8.280 nan 0.000 0.518 119 G N 2.151 110.509 108.800 -0.735 0.000 2.591 119 G HA2 0.390 4.336 3.960 -0.024 0.000 0.306 119 G HA3 0.390 4.336 3.960 -0.024 0.000 0.306 119 G C -0.981 173.578 174.900 -0.569 0.000 1.334 119 G CA -0.871 43.898 45.100 -0.552 0.000 0.981 119 G HN 0.695 nan 8.290 nan 0.000 0.491 120 S N 0.690 116.299 115.700 -0.153 0.000 2.558 120 S HA 0.020 4.476 4.470 -0.024 0.000 0.293 120 S C 1.296 175.912 174.600 0.026 0.000 1.292 120 S CA 0.359 58.606 58.200 0.078 0.000 1.063 120 S CB 0.906 64.201 63.200 0.158 0.000 0.831 120 S HN 0.808 nan 8.310 nan 0.000 0.499 121 D N 0.659 121.104 120.400 0.074 0.000 2.333 121 D HA -0.022 4.604 4.640 -0.024 0.000 0.208 121 D C 0.528 176.860 176.300 0.053 0.000 0.984 121 D CA 0.223 54.258 54.000 0.059 0.000 0.873 121 D CB 0.158 41.009 40.800 0.085 0.000 0.935 121 D HN 0.469 nan 8.370 nan 0.000 0.521 122 S N -1.071 114.664 115.700 0.059 0.000 2.607 122 S HA 0.345 4.801 4.470 -0.024 0.000 0.273 122 S C 0.846 175.475 174.600 0.047 0.000 1.148 122 S CA -0.618 57.611 58.200 0.048 0.000 0.833 122 S CB 1.812 65.039 63.200 0.046 0.000 1.130 122 S HN -0.170 nan 8.310 nan 0.000 0.470 123 V N 1.450 121.386 119.914 0.037 0.000 2.392 123 V HA -0.198 3.908 4.120 -0.024 0.000 0.249 123 V C 2.743 178.859 176.094 0.037 0.000 1.059 123 V CA 2.648 64.968 62.300 0.033 0.000 1.051 123 V CB -1.457 30.380 31.823 0.024 0.000 0.658 123 V HN 1.036 nan 8.190 nan 0.000 0.455 124 E N 1.763 121.985 120.200 0.035 0.000 2.112 124 E HA -0.162 4.174 4.350 -0.024 0.000 0.190 124 E C 2.075 178.699 176.600 0.039 0.000 0.979 124 E CA 1.560 57.979 56.400 0.033 0.000 0.814 124 E CB -0.652 29.064 29.700 0.027 0.000 0.762 124 E HN 0.630 nan 8.360 nan 0.000 0.460 125 S N 0.537 116.267 115.700 0.051 0.000 2.428 125 S HA 0.092 4.548 4.470 -0.024 0.000 0.230 125 S C 2.216 176.868 174.600 0.087 0.000 1.014 125 S CA 0.467 58.703 58.200 0.060 0.000 0.957 125 S CB -0.267 62.977 63.200 0.074 0.000 0.784 125 S HN 0.455 nan 8.310 nan 0.000 0.499 126 A N 2.423 125.300 122.820 0.094 0.000 1.877 126 A HA -0.097 4.209 4.320 -0.024 0.000 0.216 126 A C 2.290 179.930 177.584 0.094 0.000 1.186 126 A CA 1.515 53.624 52.037 0.120 0.000 0.620 126 A CB -0.589 18.465 19.000 0.089 0.000 0.822 126 A HN 0.425 nan 8.150 nan 0.000 0.443 127 E N -0.142 120.094 120.200 0.060 0.000 2.106 127 E HA -0.160 4.176 4.350 -0.024 0.000 0.192 127 E C 1.926 178.549 176.600 0.039 0.000 0.984 127 E CA 1.321 57.748 56.400 0.045 0.000 0.806 127 E CB -0.295 29.424 29.700 0.032 0.000 0.750 127 E HN 0.581 nan 8.360 nan 0.000 0.458 128 K N 1.144 121.564 120.400 0.033 0.000 2.009 128 K HA -0.161 4.145 4.320 -0.024 0.000 0.210 128 K C 2.009 178.620 176.600 0.019 0.000 1.049 128 K CA 1.613 57.911 56.287 0.019 0.000 0.929 128 K CB -0.010 32.495 32.500 0.009 0.000 0.714 128 K HN 0.088 nan 8.250 nan 0.000 0.440 129 E N -0.289 119.921 120.200 0.017 0.000 2.107 129 E HA -0.095 4.241 4.350 -0.024 0.000 0.191 129 E C 2.022 178.552 176.600 -0.116 0.000 0.982 129 E CA 1.023 57.389 56.400 -0.058 0.000 0.809 129 E CB -0.027 29.597 29.700 -0.126 0.000 0.756 129 E HN 0.278 nan 8.360 nan 0.000 0.459 130 I N 0.813 121.392 120.570 0.015 0.000 2.226 130 I HA -0.190 3.966 4.170 -0.024 0.000 0.245 130 I C 2.465 178.682 176.117 0.166 0.000 1.100 130 I CA 1.227 62.611 61.300 0.139 0.000 1.374 130 I CB -0.395 37.666 38.000 0.102 0.000 1.057 130 I HN 0.170 nan 8.210 nan 0.000 0.413 131 G N 0.663 109.513 108.800 0.085 0.000 2.421 131 G HA2 -0.204 3.742 3.960 -0.024 0.000 0.217 131 G HA3 -0.204 3.742 3.960 -0.024 0.000 0.217 131 G C 1.626 176.535 174.900 0.016 0.000 1.143 131 G CA 0.244 45.379 45.100 0.057 0.000 0.784 131 G HN 0.250 nan 8.290 nan 0.000 0.541 132 L N -1.263 119.963 121.223 0.005 0.000 2.156 132 L HA 0.213 4.539 4.340 -0.024 0.000 0.208 132 L C 2.100 178.861 176.870 -0.181 0.000 1.095 132 L CA 1.334 56.114 54.840 -0.100 0.000 0.770 132 L CB -0.259 41.736 42.059 -0.106 0.000 0.914 132 L HN 0.356 nan 8.230 nan 0.000 0.439 133 W N -2.119 119.041 121.300 -0.233 0.000 2.907 133 W HA 0.255 4.898 4.660 -0.028 0.000 0.271 133 W C 0.166 176.446 176.519 -0.399 0.000 1.253 133 W CA -0.311 56.853 57.345 -0.301 0.000 1.501 133 W CB 0.178 29.446 29.460 -0.320 0.000 1.047 133 W HN -0.180 nan 8.180 nan 0.000 0.610 134 F N -0.474 119.505 119.950 0.048 0.000 2.520 134 F HA 0.339 4.851 4.527 -0.025 0.000 0.322 134 F C 0.168 175.915 175.800 -0.089 0.000 1.103 134 F CA -1.393 56.611 58.000 0.006 0.000 0.926 134 F CB 0.908 39.959 39.000 0.086 0.000 1.154 134 F HN -0.330 nan 8.300 nan 0.000 0.453 135 H N 4.028 123.214 119.070 0.194 0.000 2.732 135 H HA 0.121 4.663 4.556 -0.023 0.000 0.351 135 H C -1.500 173.921 175.328 0.154 0.000 1.090 135 H CA -1.083 55.043 56.048 0.129 0.000 1.431 135 H CB 0.642 30.450 29.762 0.078 0.000 1.447 135 H HN 0.321 nan 8.280 nan 0.000 0.582 136 P HA -0.175 nan 4.420 nan 0.000 0.222 136 P C 0.696 178.071 177.300 0.125 0.000 1.147 136 P CA 1.121 64.307 63.100 0.145 0.000 0.790 136 P CB 0.408 32.169 31.700 0.101 0.000 0.780 137 E N 0.343 120.625 120.200 0.137 0.000 2.502 137 E HA -0.067 4.269 4.350 -0.024 0.000 0.194 137 E C 1.131 177.805 176.600 0.123 0.000 1.062 137 E CA 0.450 56.910 56.400 0.100 0.000 0.867 137 E CB -0.452 29.286 29.700 0.063 0.000 0.888 137 E HN 0.375 nan 8.360 nan 0.000 0.510 138 E N 0.716 121.033 120.200 0.194 0.000 2.478 138 E HA 0.164 4.500 4.350 -0.024 0.000 0.194 138 E C 0.172 176.876 176.600 0.173 0.000 1.045 138 E CA -0.042 56.500 56.400 0.236 0.000 0.868 138 E CB 0.309 30.251 29.700 0.404 0.000 0.885 138 E HN 0.221 nan 8.360 nan 0.000 0.505 139 L N 2.101 123.382 121.223 0.097 0.000 2.257 139 L HA 0.278 4.604 4.340 -0.024 0.000 0.290 139 L C -0.397 176.487 176.870 0.022 0.000 1.044 139 L CA -0.709 54.127 54.840 -0.006 0.000 0.810 139 L CB 1.353 43.387 42.059 -0.042 0.000 1.193 139 L HN -0.186 nan 8.230 nan 0.000 0.425 140 V N 2.350 122.283 119.914 0.032 0.000 2.407 140 V HA 0.226 4.332 4.120 -0.024 0.000 0.278 140 V C -0.423 175.761 176.094 0.150 0.000 1.037 140 V CA -0.514 61.845 62.300 0.099 0.000 0.900 140 V CB 1.735 33.627 31.823 0.116 0.000 0.983 140 V HN 0.653 nan 8.190 nan 0.000 0.459 141 D N 3.997 124.480 120.400 0.138 0.000 2.256 141 D HA 0.671 5.297 4.640 -0.024 0.000 0.240 141 D C -0.845 175.585 176.300 0.215 0.000 1.062 141 D CA 0.050 54.106 54.000 0.094 0.000 0.832 141 D CB 1.256 42.076 40.800 0.033 0.000 1.135 141 D HN 0.615 nan 8.370 nan 0.000 0.484 142 Y N -1.675 118.630 120.300 0.007 0.000 2.689 142 Y HA 0.634 5.170 4.550 -0.024 0.000 0.333 142 Y C -1.172 174.748 175.900 0.033 0.000 1.208 142 Y CA -1.287 56.824 58.100 0.018 0.000 1.055 142 Y CB 0.726 39.195 38.460 0.016 0.000 1.304 142 Y HN 0.068 nan 8.280 nan 0.000 0.455 143 T N 1.754 116.397 114.554 0.148 0.000 2.771 143 T HA 0.416 4.752 4.350 -0.024 0.000 0.281 143 T C -0.296 174.500 174.700 0.159 0.000 0.982 143 T CA -0.648 61.492 62.100 0.067 0.000 0.978 143 T CB 1.202 70.113 68.868 0.071 0.000 0.930 143 T HN 0.788 nan 8.240 nan 0.000 0.447 144 S N 1.106 116.870 115.700 0.107 0.000 2.562 144 S HA 0.014 4.469 4.470 -0.024 0.000 0.281 144 S C 1.968 176.661 174.600 0.154 0.000 1.333 144 S CA -0.681 57.623 58.200 0.174 0.000 1.052 144 S CB -0.172 63.119 63.200 0.152 0.000 0.884 144 S HN 0.970 nan 8.310 nan 0.000 0.506 145 C N 3.383 122.779 119.300 0.161 0.000 2.422 145 C HA 0.265 4.710 4.460 -0.024 0.000 0.286 145 C C 2.044 177.146 174.990 0.187 0.000 1.412 145 C CA 0.332 59.440 59.018 0.149 0.000 1.786 145 C CB -2.019 25.799 27.740 0.131 0.000 1.835 145 C HN 0.851 nan 8.230 nan 0.000 0.533 146 A N 0.090 123.023 122.820 0.187 0.000 2.348 146 A HA 0.176 4.482 4.320 -0.024 0.000 0.224 146 A C 2.159 179.859 177.584 0.193 0.000 1.227 146 A CA 0.677 52.861 52.037 0.244 0.000 0.885 146 A CB -0.528 18.573 19.000 0.168 0.000 0.933 146 A HN 0.693 nan 8.150 nan 0.000 0.506 147 Q N 1.021 120.902 119.800 0.134 0.000 2.112 147 Q HA -0.223 4.103 4.340 -0.024 0.000 0.206 147 Q C 1.154 177.189 176.000 0.057 0.000 0.987 147 Q CA 2.277 58.155 55.803 0.125 0.000 0.858 147 Q CB -0.225 28.590 28.738 0.128 0.000 0.905 147 Q HN 0.547 nan 8.270 nan 0.000 0.420 148 N N -0.887 117.759 118.700 -0.090 0.000 2.512 148 N HA -0.083 4.643 4.740 -0.024 0.000 0.183 148 N C 0.241 175.476 175.510 -0.458 0.000 1.073 148 N CA 0.868 53.737 53.050 -0.302 0.000 0.911 148 N CB -0.074 38.125 38.487 -0.481 0.000 0.964 148 N HN 0.475 nan 8.380 nan 0.000 0.447 149 W N -0.181 121.112 121.300 -0.012 0.000 3.177 149 W HA 0.398 5.043 4.660 -0.024 0.000 0.309 149 W C 1.549 178.000 176.519 -0.114 0.000 1.224 149 W CA -0.495 56.822 57.345 -0.046 0.000 1.718 149 W CB 0.179 29.617 29.460 -0.037 0.000 1.078 149 W HN -0.067 nan 8.180 nan 0.000 0.618 150 I N -1.831 118.718 120.570 -0.036 0.000 3.081 150 I HA 0.027 4.182 4.170 -0.024 0.000 0.274 150 I C -0.286 175.484 176.117 -0.578 0.000 1.178 150 I CA 0.558 61.647 61.300 -0.352 0.000 1.460 150 I CB 0.148 37.835 38.000 -0.521 0.000 1.137 150 I HN -0.269 nan 8.210 nan 0.000 0.443 151 Y N 0.794 121.091 120.300 -0.005 0.000 2.512 151 Y HA 0.391 4.926 4.550 -0.024 0.000 0.348 151 Y C 0.208 176.074 175.900 -0.056 0.000 0.990 151 Y CA -1.520 56.568 58.100 -0.020 0.000 1.033 151 Y CB 0.901 39.353 38.460 -0.014 0.000 1.259 151 Y HN -0.066 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.273 120.200 0.121 0.000 2.725 152 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 152 E CA 0.000 56.416 56.400 0.027 0.000 0.976 152 E CB 0.000 29.715 29.700 0.024 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440