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 1pg7_1_Z DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASVKI ScKASGYSFT GHLLNWVKQS HGKNLEWIGL DATA SEQUENCE VPHNGAITYN QKFKDKATLT VDRSSTTAYI ELTSNDSAVY YcAREDFRYM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.529 176.600 -0.119 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 V N 1.774 121.501 119.914 -0.312 0.000 2.655 2 V HA 0.130 4.250 4.120 -0.000 0.000 0.300 2 V C -0.043 175.820 176.094 -0.385 0.000 1.044 2 V CA 0.662 62.661 62.300 -0.503 0.000 1.095 2 V CB 0.964 31.999 31.823 -1.314 0.000 0.952 2 V HN 0.568 nan 8.190 nan 0.000 0.485 3 Q N 3.300 123.008 119.800 -0.154 0.000 2.309 3 Q HA 0.562 4.902 4.340 -0.000 0.000 0.273 3 Q C -2.028 173.980 176.000 0.013 0.000 1.040 3 Q CA -0.773 55.002 55.803 -0.046 0.000 0.834 3 Q CB 2.016 30.741 28.738 -0.022 0.000 1.345 3 Q HN 0.585 nan 8.270 nan 0.000 0.414 4 L N 3.516 124.762 121.223 0.039 0.000 2.366 4 L HA 0.373 4.713 4.340 -0.000 0.000 0.266 4 L C -0.987 175.906 176.870 0.039 0.000 1.010 4 L CA 0.101 54.965 54.840 0.039 0.000 0.879 4 L CB 1.679 43.758 42.059 0.033 0.000 1.228 4 L HN 0.573 nan 8.230 nan 0.000 0.439 5 Q N 2.950 122.761 119.800 0.018 0.000 2.349 5 Q HA 0.385 4.725 4.340 -0.000 0.000 0.254 5 Q C -0.497 175.518 176.000 0.024 0.000 0.980 5 Q CA -0.217 55.599 55.803 0.022 0.000 0.924 5 Q CB 1.442 30.184 28.738 0.006 0.000 1.209 5 Q HN 0.509 nan 8.270 nan 0.000 0.445 6 Q N 0.682 120.511 119.800 0.048 0.000 2.249 6 Q HA 0.350 4.690 4.340 -0.000 0.000 0.226 6 Q C -0.104 175.929 176.000 0.055 0.000 0.983 6 Q CA -0.548 55.298 55.803 0.070 0.000 0.930 6 Q CB 1.198 29.996 28.738 0.101 0.000 1.193 6 Q HN 0.658 nan 8.270 nan 0.000 0.508 7 S N -0.611 115.128 115.700 0.066 0.000 2.610 7 S HA 0.519 4.989 4.470 -0.000 0.000 0.273 7 S C 0.466 175.091 174.600 0.042 0.000 1.274 7 S CA -0.637 57.592 58.200 0.047 0.000 1.023 7 S CB 1.020 64.250 63.200 0.051 0.000 0.962 7 S HN 0.733 nan 8.310 nan 0.000 0.523 8 G N 1.634 110.452 108.800 0.031 0.000 2.771 8 G HA2 0.351 4.311 3.960 -0.000 0.000 0.242 8 G HA3 0.351 4.311 3.960 -0.000 0.000 0.242 8 G C -2.155 172.761 174.900 0.027 0.000 1.233 8 G CA -0.963 44.153 45.100 0.026 0.000 0.858 8 G HN 0.691 nan 8.290 nan 0.000 0.591 9 P HA 0.221 nan 4.420 nan 0.000 0.270 9 P C -0.642 176.676 177.300 0.029 0.000 1.223 9 P CA 0.120 63.238 63.100 0.029 0.000 0.785 9 P CB 1.227 32.941 31.700 0.023 0.000 0.923 10 E N 0.140 120.363 120.200 0.038 0.000 2.292 10 E HA 0.530 4.880 4.350 -0.000 0.000 0.272 10 E C -1.726 174.908 176.600 0.057 0.000 0.881 10 E CA -0.749 55.673 56.400 0.037 0.000 0.754 10 E CB 1.159 30.872 29.700 0.021 0.000 1.201 10 E HN 0.245 nan 8.360 nan 0.000 0.425 11 L N 5.808 127.068 121.223 0.062 0.000 2.372 11 L HA 0.779 5.119 4.340 -0.000 0.000 0.274 11 L C -1.523 175.402 176.870 0.092 0.000 0.988 11 L CA -0.770 54.128 54.840 0.097 0.000 0.833 11 L CB 1.321 43.443 42.059 0.106 0.000 1.236 11 L HN 0.419 nan 8.230 nan 0.000 0.410 12 V N 1.459 121.429 119.914 0.093 0.000 3.206 12 V HA 0.670 4.789 4.120 -0.000 0.000 0.305 12 V C -0.588 175.543 176.094 0.062 0.000 1.257 12 V CA -1.125 61.214 62.300 0.066 0.000 1.057 12 V CB 1.873 33.717 31.823 0.034 0.000 1.075 12 V HN 0.687 nan 8.190 nan 0.000 0.443 13 K N 1.244 121.666 120.400 0.037 0.000 2.118 13 K HA 0.553 4.873 4.320 -0.000 0.000 0.264 13 K C -2.651 173.954 176.600 0.008 0.000 1.000 13 K CA -1.657 54.641 56.287 0.018 0.000 0.929 13 K CB 0.979 33.483 32.500 0.007 0.000 1.021 13 K HN 0.518 nan 8.250 nan 0.000 0.463 14 P HA -0.073 nan 4.420 nan 0.000 0.267 14 P C 0.543 177.838 177.300 -0.007 0.000 1.200 14 P CA 0.815 63.913 63.100 -0.003 0.000 0.772 14 P CB 0.452 32.146 31.700 -0.011 0.000 0.855 15 G N 0.404 109.199 108.800 -0.009 0.000 2.205 15 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.261 15 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.261 15 G C 0.535 175.426 174.900 -0.016 0.000 0.980 15 G CA 0.200 45.292 45.100 -0.014 0.000 0.632 15 G HN 0.850 nan 8.290 nan 0.000 0.533 16 A N -0.323 122.489 122.820 -0.013 0.000 2.250 16 A HA 0.924 5.244 4.320 -0.000 0.000 0.283 16 A C 0.782 178.349 177.584 -0.028 0.000 1.206 16 A CA 0.957 52.983 52.037 -0.017 0.000 0.840 16 A CB 0.814 19.808 19.000 -0.009 0.000 1.220 16 A HN 2.083 nan 8.150 nan 0.000 0.505 17 S N -2.004 113.674 115.700 -0.036 0.000 2.564 17 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 17 S C -1.189 173.372 174.600 -0.064 0.000 1.124 17 S CA -0.405 57.761 58.200 -0.056 0.000 0.869 17 S CB 1.285 64.449 63.200 -0.060 0.000 1.105 17 S HN 1.842 nan 8.310 nan 0.000 0.472 18 V N 1.314 121.171 119.914 -0.095 0.000 2.925 18 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 18 V C -1.405 174.606 176.094 -0.139 0.000 1.104 18 V CA -0.714 61.525 62.300 -0.102 0.000 0.954 18 V CB 2.108 33.869 31.823 -0.103 0.000 1.022 18 V HN 1.078 nan 8.190 nan 0.000 0.427 19 K N 6.098 126.434 120.400 -0.106 0.000 2.521 19 K HA 0.581 4.901 4.320 -0.000 0.000 0.248 19 K C -1.134 175.437 176.600 -0.048 0.000 0.978 19 K CA -0.505 55.722 56.287 -0.100 0.000 0.947 19 K CB 1.060 33.513 32.500 -0.080 0.000 1.165 19 K HN 0.678 nan 8.250 nan 0.000 0.445 20 I N 2.685 123.182 120.570 -0.122 0.000 2.440 20 I HA 0.149 4.319 4.170 -0.000 0.000 0.294 20 I C 0.413 176.555 176.117 0.040 0.000 0.995 20 I CA -0.271 60.989 61.300 -0.067 0.000 1.306 20 I CB 1.725 39.620 38.000 -0.175 0.000 1.407 20 I HN 0.574 nan 8.210 nan 0.000 0.501 21 S N 4.578 120.335 115.700 0.095 0.000 2.607 21 S HA 0.631 5.101 4.470 -0.000 0.000 0.303 21 S C -0.886 173.759 174.600 0.074 0.000 1.086 21 S CA -0.750 57.441 58.200 -0.014 0.000 0.995 21 S CB 1.935 65.051 63.200 -0.141 0.000 1.084 21 S HN 0.731 nan 8.310 nan 0.000 0.507 22 c N 2.586 121.191 118.600 0.009 0.000 2.383 22 c HA 0.718 5.287 4.570 -0.000 0.000 0.330 22 c C -0.698 173.348 174.090 -0.073 0.000 1.168 22 c CA -0.561 55.787 56.329 0.030 0.000 1.374 22 c CB 0.197 42.727 42.510 0.033 0.000 2.014 22 c HN 1.037 nan 8.230 nan 0.000 0.439 23 K N 4.527 124.881 120.400 -0.076 0.000 2.268 23 K HA 0.696 5.016 4.320 -0.000 0.000 0.276 23 K C -0.067 176.486 176.600 -0.079 0.000 1.080 23 K CA 0.031 56.250 56.287 -0.114 0.000 0.910 23 K CB 0.770 33.207 32.500 -0.104 0.000 1.163 23 K HN 0.785 nan 8.250 nan 0.000 0.465 24 A N 3.481 126.245 122.820 -0.094 0.000 2.327 24 A HA 0.629 4.949 4.320 -0.000 0.000 0.283 24 A C -0.468 177.005 177.584 -0.185 0.000 1.127 24 A CA -0.078 51.934 52.037 -0.042 0.000 0.810 24 A CB 0.285 19.351 19.000 0.109 0.000 1.066 24 A HN 0.951 nan 8.150 nan 0.000 0.492 25 S N 0.260 115.887 115.700 -0.123 0.000 2.625 25 S HA 0.712 5.182 4.470 -0.000 0.000 0.271 25 S C 0.432 174.997 174.600 -0.058 0.000 1.161 25 S CA 0.236 58.341 58.200 -0.158 0.000 0.820 25 S CB 0.939 64.076 63.200 -0.105 0.000 1.137 25 S HN 2.594 nan 8.310 nan 0.000 0.470 26 G N -0.102 108.660 108.800 -0.063 0.000 2.159 26 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.256 26 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.256 26 G C -0.219 174.738 174.900 0.096 0.000 0.977 26 G CA 1.204 46.307 45.100 0.004 0.000 0.652 26 G HN 2.210 nan 8.290 nan 0.000 0.531 27 Y N -2.379 117.870 120.300 -0.086 0.000 2.750 27 Y HA 0.737 5.287 4.550 0.000 0.000 0.335 27 Y C -0.193 175.712 175.900 0.009 0.000 1.252 27 Y CA -0.915 57.148 58.100 -0.061 0.000 1.064 27 Y CB 0.598 38.970 38.460 -0.146 0.000 1.321 27 Y HN 0.566 nan 8.280 nan 0.000 0.451 28 S N 2.366 118.139 115.700 0.122 0.000 2.414 28 S HA 0.116 4.586 4.470 -0.000 0.000 0.290 28 S C 0.766 175.422 174.600 0.093 0.000 1.160 28 S CA -0.419 57.830 58.200 0.082 0.000 1.069 28 S CB -0.695 62.606 63.200 0.169 0.000 1.012 28 S HN 0.643 nan 8.310 nan 0.000 0.510 29 F N 5.099 124.877 119.950 -0.286 0.000 2.063 29 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 29 F C 2.691 178.533 175.800 0.070 0.000 1.105 29 F CA 2.647 60.517 58.000 -0.216 0.000 1.215 29 F CB -1.151 37.742 39.000 -0.178 0.000 0.972 29 F HN 0.709 nan 8.300 nan 0.000 0.483 30 T N -2.587 112.040 114.554 0.122 0.000 3.113 30 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 30 T C 1.907 176.696 174.700 0.148 0.000 1.143 30 T CA 0.735 62.890 62.100 0.092 0.000 1.090 30 T CB -0.948 68.119 68.868 0.332 0.000 0.922 30 T HN 0.335 nan 8.240 nan 0.000 0.521 31 G N -0.425 108.486 108.800 0.186 0.000 3.042 31 G HA2 0.310 4.270 3.960 -0.000 0.000 0.212 31 G HA3 0.310 4.270 3.960 -0.000 0.000 0.212 31 G C -0.247 174.547 174.900 -0.176 0.000 1.166 31 G CA -0.375 44.818 45.100 0.156 0.000 0.767 31 G HN 0.585 nan 8.290 nan 0.000 0.546 32 H N -1.548 117.347 119.070 -0.292 0.000 2.961 32 H HA 0.474 5.030 4.556 -0.000 0.000 0.371 32 H C -0.347 174.761 175.328 -0.366 0.000 1.190 32 H CA -0.783 54.932 56.048 -0.556 0.000 1.138 32 H CB 1.659 31.197 29.762 -0.375 0.000 1.816 32 H HN -0.106 nan 8.280 nan 0.000 0.551 33 L N 2.149 123.226 121.223 -0.243 0.000 2.453 33 L HA 0.314 4.654 4.340 -0.000 0.000 0.261 33 L C -0.431 176.378 176.870 -0.100 0.000 1.179 33 L CA -0.361 54.433 54.840 -0.076 0.000 0.813 33 L CB 0.508 42.571 42.059 0.007 0.000 1.110 33 L HN 0.318 nan 8.230 nan 0.000 0.466 34 L N 2.531 123.695 121.223 -0.098 0.000 2.376 34 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 34 L C -0.491 176.266 176.870 -0.188 0.000 0.987 34 L CA -0.386 54.344 54.840 -0.184 0.000 0.828 34 L CB 1.670 43.624 42.059 -0.174 0.000 1.249 34 L HN 0.620 nan 8.230 nan 0.000 0.409 35 N N 1.861 120.389 118.700 -0.288 0.000 2.443 35 N HA 0.443 5.183 4.740 -0.000 0.000 0.293 35 N C -1.553 173.654 175.510 -0.505 0.000 1.159 35 N CA -0.481 52.455 53.050 -0.189 0.000 0.904 35 N CB 2.167 40.653 38.487 -0.003 0.000 1.214 35 N HN 0.382 nan 8.380 nan 0.000 0.513 36 W N 0.634 121.821 121.300 -0.188 0.000 2.600 36 W HA 0.484 5.144 4.660 -0.001 0.000 0.325 36 W C -0.741 175.681 176.519 -0.162 0.000 1.034 36 W CA -0.555 56.693 57.345 -0.161 0.000 1.226 36 W CB 1.446 30.802 29.460 -0.173 0.000 1.379 36 W HN -0.012 nan 8.180 nan 0.000 0.466 37 V N 3.769 123.805 119.914 0.203 0.000 2.604 37 V HA 0.421 4.541 4.120 -0.000 0.000 0.305 37 V C -0.430 175.813 176.094 0.249 0.000 1.043 37 V CA -1.479 60.951 62.300 0.216 0.000 0.888 37 V CB 1.883 33.868 31.823 0.270 0.000 0.995 37 V HN 0.371 nan 8.190 nan 0.000 0.429 38 K N 3.733 124.188 120.400 0.092 0.000 2.265 38 K HA 0.490 4.810 4.320 -0.000 0.000 0.267 38 K C -0.656 175.940 176.600 -0.007 0.000 0.994 38 K CA -0.489 55.724 56.287 -0.125 0.000 0.860 38 K CB 1.300 33.688 32.500 -0.186 0.000 1.099 38 K HN 0.776 nan 8.250 nan 0.000 0.448 39 Q N 2.963 122.750 119.800 -0.021 0.000 2.394 39 Q HA 0.230 4.570 4.340 -0.000 0.000 0.259 39 Q C -1.310 174.666 176.000 -0.039 0.000 1.021 39 Q CA -0.511 55.332 55.803 0.068 0.000 0.805 39 Q CB 1.362 30.251 28.738 0.252 0.000 1.226 39 Q HN 0.549 nan 8.270 nan 0.000 0.476 40 S N 3.117 118.787 115.700 -0.051 0.000 2.475 40 S HA 0.210 4.680 4.470 -0.000 0.000 0.281 40 S C -0.400 174.107 174.600 -0.155 0.000 1.198 40 S CA -0.327 57.743 58.200 -0.217 0.000 1.063 40 S CB 0.384 63.441 63.200 -0.240 0.000 0.972 40 S HN 0.991 nan 8.310 nan 0.000 0.486 41 H N 1.597 120.706 119.070 0.065 0.000 3.898 41 H HA -0.242 4.314 4.556 0.000 0.000 0.171 41 H C 1.245 176.614 175.328 0.068 0.000 0.920 41 H CA 1.192 57.281 56.048 0.068 0.000 1.238 41 H CB -1.317 28.481 29.762 0.060 0.000 0.997 41 H HN 1.095 nan 8.280 nan 0.000 0.380 42 G N -0.110 108.775 108.800 0.141 0.000 2.218 42 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.216 42 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.216 42 G C 0.239 175.199 174.900 0.099 0.000 0.994 42 G CA 0.378 45.549 45.100 0.119 0.000 0.637 42 G HN 0.807 nan 8.290 nan 0.000 0.505 43 K N -0.468 119.998 120.400 0.110 0.000 2.318 43 K HA 0.645 4.965 4.320 -0.000 0.000 0.265 43 K C -0.101 176.556 176.600 0.095 0.000 1.055 43 K CA -0.341 55.994 56.287 0.080 0.000 0.896 43 K CB 0.934 33.477 32.500 0.072 0.000 1.479 43 K HN 0.579 nan 8.250 nan 0.000 0.449 44 N N 0.651 119.397 118.700 0.077 0.000 3.107 44 N HA -0.147 4.593 4.740 -0.000 0.000 0.284 44 N C -1.470 174.098 175.510 0.096 0.000 1.807 44 N CA 0.301 53.406 53.050 0.091 0.000 1.776 44 N CB -0.202 38.360 38.487 0.125 0.000 0.810 44 N HN 0.541 nan 8.380 nan 0.000 0.519 45 L N 2.721 124.003 121.223 0.099 0.000 2.334 45 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 45 L C 0.302 177.275 176.870 0.172 0.000 1.020 45 L CA -0.658 54.261 54.840 0.131 0.000 0.812 45 L CB 1.754 43.888 42.059 0.126 0.000 1.264 45 L HN 0.455 nan 8.230 nan 0.000 0.439 46 E N 0.689 121.011 120.200 0.204 0.000 2.308 46 E HA 0.175 4.525 4.350 -0.000 0.000 0.275 46 E C -1.883 174.881 176.600 0.275 0.000 0.890 46 E CA -0.678 55.881 56.400 0.265 0.000 0.754 46 E CB 2.594 32.484 29.700 0.317 0.000 1.207 46 E HN 0.437 nan 8.360 nan 0.000 0.426 47 W N 5.201 126.577 121.300 0.125 0.000 2.322 47 W HA 0.323 4.983 4.660 -0.000 0.000 0.307 47 W C -0.205 176.337 176.519 0.038 0.000 1.220 47 W CA -0.102 57.293 57.345 0.082 0.000 1.210 47 W CB 0.449 29.965 29.460 0.092 0.000 1.223 47 W HN 0.645 nan 8.180 nan 0.000 0.511 48 I N 4.488 124.695 120.570 -0.604 0.000 2.556 48 I HA 0.355 4.525 4.170 -0.000 0.000 0.251 48 I C 1.424 176.959 176.117 -0.969 0.000 1.105 48 I CA 0.963 61.797 61.300 -0.777 0.000 1.436 48 I CB -0.374 37.239 38.000 -0.645 0.000 1.139 48 I HN 0.573 nan 8.210 nan 0.000 0.438 49 G N 0.298 108.213 108.800 -1.476 0.000 2.349 49 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 49 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 49 G C -2.041 172.459 174.900 -0.666 0.000 1.380 49 G CA -0.640 43.619 45.100 -1.403 0.000 0.811 49 G HN 0.064 nan 8.290 nan 0.000 0.519 50 L N -1.724 119.418 121.223 -0.136 0.000 2.350 50 L HA 1.006 5.346 4.340 -0.000 0.000 0.260 50 L C -0.242 176.632 176.870 0.006 0.000 1.015 50 L CA -1.067 53.838 54.840 0.109 0.000 0.821 50 L CB 1.411 43.686 42.059 0.360 0.000 1.370 50 L HN 1.164 nan 8.230 nan 0.000 0.416 51 V N 0.507 120.439 119.914 0.031 0.000 4.306 51 V HA 0.732 4.852 4.120 -0.000 0.000 0.303 51 V C -2.443 173.662 176.094 0.018 0.000 1.454 51 V CA -1.008 61.301 62.300 0.015 0.000 0.910 51 V CB 2.397 34.248 31.823 0.047 0.000 1.241 51 V HN 0.879 nan 8.190 nan 0.000 0.466 52 P HA 0.219 nan 4.420 nan 0.000 0.450 52 P C 0.862 178.130 177.300 -0.053 0.000 1.203 52 P CA -0.007 62.951 63.100 -0.237 0.000 1.744 52 P CB 0.527 31.714 31.700 -0.855 0.000 1.453 53 H N 1.624 120.672 119.070 -0.036 0.000 2.457 53 H HA -0.004 4.552 4.556 0.001 0.000 0.294 53 H C 0.292 175.644 175.328 0.039 0.000 1.064 53 H CA 1.853 57.917 56.048 0.026 0.000 1.330 53 H CB 0.350 30.140 29.762 0.047 0.000 1.395 53 H HN 0.090 nan 8.280 nan 0.000 0.541 54 N N -2.377 116.355 118.700 0.054 0.000 2.039 54 N HA 0.078 4.818 4.740 -0.000 0.000 0.228 54 N C 0.956 176.488 175.510 0.036 0.000 1.369 54 N CA 0.587 53.649 53.050 0.021 0.000 0.806 54 N CB 0.208 38.730 38.487 0.057 0.000 1.190 54 N HN 0.201 nan 8.380 nan 0.000 0.506 55 G N -0.225 108.600 108.800 0.043 0.000 2.160 55 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.251 55 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.251 55 G C 0.320 175.241 174.900 0.035 0.000 1.008 55 G CA 0.151 45.278 45.100 0.046 0.000 0.724 55 G HN 0.910 nan 8.290 nan 0.000 0.514 56 A N 0.430 123.271 122.820 0.036 0.000 2.477 56 A HA 0.639 4.959 4.320 -0.000 0.000 0.246 56 A C 0.751 178.333 177.584 -0.002 0.000 1.078 56 A CA 0.570 52.623 52.037 0.026 0.000 0.770 56 A CB 0.225 19.247 19.000 0.036 0.000 1.011 56 A HN 1.640 nan 8.150 nan 0.000 0.494 57 I N -0.608 119.937 120.570 -0.041 0.000 2.934 57 I HA 0.801 4.971 4.170 -0.000 0.000 0.306 57 I C -0.937 175.090 176.117 -0.151 0.000 1.110 57 I CA -0.452 60.757 61.300 -0.153 0.000 1.019 57 I CB 1.701 39.479 38.000 -0.371 0.000 1.227 57 I HN 0.397 nan 8.210 nan 0.000 0.434 58 T N 4.621 119.072 114.554 -0.171 0.000 2.949 58 T HA 0.549 4.899 4.350 -0.000 0.000 0.300 58 T C -1.120 173.523 174.700 -0.095 0.000 0.988 58 T CA -0.174 61.929 62.100 0.007 0.000 0.993 58 T CB 0.697 69.690 68.868 0.208 0.000 0.984 58 T HN 0.437 nan 8.240 nan 0.000 0.442 59 Y N 2.168 122.528 120.300 0.100 0.000 2.387 59 Y HA 0.469 5.019 4.550 -0.001 0.000 0.330 59 Y C 0.787 176.760 175.900 0.121 0.000 1.133 59 Y CA -1.229 56.862 58.100 -0.014 0.000 1.152 59 Y CB 0.987 39.464 38.460 0.028 0.000 1.215 59 Y HN 0.476 nan 8.280 nan 0.000 0.466 60 N N 2.317 121.162 118.700 0.242 0.000 2.497 60 N HA -0.028 4.712 4.740 -0.000 0.000 0.271 60 N C 0.886 176.604 175.510 0.346 0.000 1.142 60 N CA 0.018 53.332 53.050 0.440 0.000 0.965 60 N CB 1.043 39.833 38.487 0.505 0.000 1.077 60 N HN 0.862 nan 8.380 nan 0.000 0.462 61 Q N 3.114 123.075 119.800 0.267 0.000 2.181 61 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 61 Q C 1.110 177.158 176.000 0.080 0.000 0.980 61 Q CA 1.200 57.097 55.803 0.157 0.000 0.862 61 Q CB -0.023 28.787 28.738 0.120 0.000 0.905 61 Q HN 0.458 nan 8.270 nan 0.000 0.429 62 K N 0.020 120.461 120.400 0.068 0.000 2.362 62 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 62 K C 0.276 176.644 176.600 -0.386 0.000 1.046 62 K CA 0.822 57.016 56.287 -0.156 0.000 0.952 62 K CB 0.107 32.484 32.500 -0.205 0.000 0.753 62 K HN 0.355 nan 8.250 nan 0.000 0.466 63 F N 0.090 120.056 119.950 0.026 0.000 2.688 63 F HA 0.237 4.764 4.527 -0.000 0.000 0.310 63 F C 1.551 177.272 175.800 -0.131 0.000 1.098 63 F CA -0.374 57.611 58.000 -0.024 0.000 1.228 63 F CB 0.484 39.486 39.000 0.003 0.000 1.042 63 F HN -0.195 nan 8.300 nan 0.000 0.557 64 K N 0.545 120.940 120.400 -0.008 0.000 2.107 64 K HA -0.213 4.107 4.320 -0.000 0.000 0.211 64 K C 0.797 177.247 176.600 -0.249 0.000 1.049 64 K CA 2.011 58.198 56.287 -0.168 0.000 0.927 64 K CB -0.096 32.367 32.500 -0.062 0.000 0.714 64 K HN 0.248 nan 8.250 nan 0.000 0.452 65 D N -0.744 119.572 120.400 -0.140 0.000 2.369 65 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 65 D C 1.436 177.676 176.300 -0.099 0.000 1.077 65 D CA 0.399 54.324 54.000 -0.126 0.000 0.842 65 D CB 0.564 41.313 40.800 -0.085 0.000 0.947 65 D HN 0.033 nan 8.370 nan 0.000 0.509 66 K N 1.496 121.859 120.400 -0.062 0.000 2.121 66 K HA 0.175 4.494 4.320 -0.000 0.000 0.203 66 K C 0.489 177.069 176.600 -0.033 0.000 1.041 66 K CA 0.458 56.743 56.287 -0.003 0.000 0.969 66 K CB 0.132 32.705 32.500 0.122 0.000 0.799 66 K HN -0.037 nan 8.250 nan 0.000 0.456 67 A N -0.245 122.553 122.820 -0.036 0.000 2.282 67 A HA 0.624 4.944 4.320 -0.000 0.000 0.319 67 A C -0.920 176.583 177.584 -0.136 0.000 1.121 67 A CA -0.403 51.579 52.037 -0.091 0.000 0.836 67 A CB 1.136 20.102 19.000 -0.056 0.000 1.146 67 A HN 0.223 nan 8.150 nan 0.000 0.494 68 T N 2.030 116.551 114.554 -0.055 0.000 2.965 68 T HA 0.422 4.772 4.350 -0.000 0.000 0.306 68 T C -0.987 173.766 174.700 0.089 0.000 0.991 68 T CA -0.240 61.891 62.100 0.050 0.000 1.001 68 T CB 0.376 69.229 68.868 -0.024 0.000 0.984 68 T HN 0.372 nan 8.240 nan 0.000 0.446 69 L N 2.892 124.261 121.223 0.244 0.000 2.326 69 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 69 L C 0.733 177.670 176.870 0.111 0.000 1.092 69 L CA 0.465 55.363 54.840 0.096 0.000 0.810 69 L CB 1.318 43.388 42.059 0.019 0.000 1.153 69 L HN 0.604 nan 8.230 nan 0.000 0.439 70 T N 1.839 116.482 114.554 0.147 0.000 2.868 70 T HA 0.701 5.051 4.350 -0.000 0.000 0.306 70 T C -1.589 173.282 174.700 0.285 0.000 1.224 70 T CA -0.347 61.855 62.100 0.171 0.000 1.012 70 T CB 1.928 70.860 68.868 0.107 0.000 1.221 70 T HN 0.321 nan 8.240 nan 0.000 0.499 71 V N 1.710 121.783 119.914 0.265 0.000 3.078 71 V HA 0.799 4.919 4.120 -0.000 0.000 0.311 71 V C -1.813 174.472 176.094 0.319 0.000 1.138 71 V CA -0.638 61.865 62.300 0.337 0.000 1.007 71 V CB 2.359 34.339 31.823 0.262 0.000 1.045 71 V HN 0.947 nan 8.190 nan 0.000 0.432 72 D N 2.792 123.402 120.400 0.349 0.000 2.479 72 D HA 0.413 5.053 4.640 -0.000 0.000 0.246 72 D C 0.593 176.973 176.300 0.134 0.000 1.336 72 D CA -0.443 53.694 54.000 0.227 0.000 0.967 72 D CB 1.765 42.728 40.800 0.272 0.000 1.275 72 D HN 0.474 nan 8.370 nan 0.000 0.577 73 R N 1.159 121.747 120.500 0.148 0.000 2.153 73 R HA -0.029 4.311 4.340 -0.000 0.000 0.218 73 R C 1.925 178.192 176.300 -0.055 0.000 1.072 73 R CA 1.187 57.347 56.100 0.100 0.000 0.990 73 R CB 0.090 30.489 30.300 0.164 0.000 0.889 73 R HN 0.459 nan 8.270 nan 0.000 0.452 74 S N 0.306 115.985 115.700 -0.036 0.000 2.402 74 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 74 S C 1.775 176.312 174.600 -0.105 0.000 1.021 74 S CA 1.243 59.411 58.200 -0.054 0.000 0.974 74 S CB -0.015 63.171 63.200 -0.023 0.000 0.800 74 S HN 0.307 nan 8.310 nan 0.000 0.484 75 S N 0.457 116.072 115.700 -0.142 0.000 2.650 75 S HA 0.227 4.697 4.470 -0.000 0.000 0.240 75 S C 0.613 174.995 174.600 -0.364 0.000 1.007 75 S CA 0.284 58.374 58.200 -0.183 0.000 0.984 75 S CB -0.570 62.575 63.200 -0.092 0.000 0.910 75 S HN 1.089 nan 8.310 nan 0.000 0.509 76 T N -0.116 114.059 114.554 -0.633 0.000 3.639 76 T HA -0.206 4.144 4.350 -0.000 0.000 0.386 76 T C -0.016 174.008 174.700 -1.128 0.000 0.764 76 T CA 1.073 62.290 62.100 -1.472 0.000 1.954 76 T CB -3.009 65.207 68.868 -1.087 0.000 1.755 76 T HN 1.321 nan 8.240 nan 0.000 0.715 77 T N -1.602 112.586 114.554 -0.610 0.000 2.900 77 T HA 0.807 5.157 4.350 -0.000 0.000 0.295 77 T C -0.228 174.445 174.700 -0.044 0.000 1.044 77 T CA -0.307 61.623 62.100 -0.285 0.000 0.995 77 T CB 2.128 70.770 68.868 -0.377 0.000 1.072 77 T HN 1.511 nan 8.240 nan 0.000 0.473 78 A N 2.071 124.888 122.820 -0.005 0.000 2.330 78 A HA 0.887 5.207 4.320 -0.000 0.000 0.329 78 A C -1.604 175.992 177.584 0.021 0.000 1.135 78 A CA -0.864 51.281 52.037 0.181 0.000 0.817 78 A CB 0.807 19.994 19.000 0.312 0.000 1.269 78 A HN 0.859 nan 8.150 nan 0.000 0.469 79 Y N -0.854 119.616 120.300 0.283 0.000 2.562 79 Y HA 0.660 5.210 4.550 0.000 0.000 0.345 79 Y C -0.450 175.326 175.900 -0.206 0.000 1.045 79 Y CA -0.611 57.531 58.100 0.070 0.000 1.028 79 Y CB 2.289 40.750 38.460 0.001 0.000 1.297 79 Y HN 0.679 nan 8.280 nan 0.000 0.463 80 I N 1.892 122.218 120.570 -0.407 0.000 2.512 80 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 80 I C -1.322 174.538 176.117 -0.429 0.000 1.069 80 I CA -0.360 60.516 61.300 -0.707 0.000 1.056 80 I CB 1.527 38.580 38.000 -1.578 0.000 1.229 80 I HN 0.817 nan 8.210 nan 0.000 0.429 81 E N 7.687 127.717 120.200 -0.283 0.000 2.221 81 E HA 0.821 5.171 4.350 -0.000 0.000 0.268 81 E C -1.827 174.645 176.600 -0.213 0.000 0.933 81 E CA -0.632 55.639 56.400 -0.215 0.000 0.809 81 E CB 1.862 31.477 29.700 -0.143 0.000 1.190 81 E HN 0.655 nan 8.360 nan 0.000 0.406 82 L N 1.780 122.996 121.223 -0.011 0.000 2.703 82 L HA 0.311 4.651 4.340 -0.000 0.000 0.257 82 L C -0.650 176.227 176.870 0.011 0.000 0.923 82 L CA -0.770 54.074 54.840 0.005 0.000 0.936 82 L CB 2.028 44.090 42.059 0.005 0.000 1.482 82 L HN 0.774 nan 8.230 nan 0.000 0.432 83 T N -3.250 111.318 114.554 0.024 0.000 2.910 83 T HA 0.361 4.711 4.350 -0.000 0.000 0.287 83 T C 1.004 175.725 174.700 0.035 0.000 1.050 83 T CA 0.019 62.131 62.100 0.020 0.000 1.011 83 T CB 1.705 70.581 68.868 0.014 0.000 1.195 83 T HN 0.654 nan 8.240 nan 0.000 0.540 84 S N 0.417 116.134 115.700 0.027 0.000 2.419 84 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 84 S C 1.503 176.135 174.600 0.053 0.000 1.016 84 S CA 1.330 59.553 58.200 0.038 0.000 0.974 84 S CB -1.095 62.117 63.200 0.021 0.000 0.786 84 S HN 0.757 nan 8.310 nan 0.000 0.492 85 N N 1.748 120.477 118.700 0.050 0.000 2.443 85 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 85 N C 0.656 176.217 175.510 0.086 0.000 1.037 85 N CA 1.211 54.296 53.050 0.058 0.000 0.896 85 N CB -0.088 38.425 38.487 0.043 0.000 0.959 85 N HN 0.467 nan 8.380 nan 0.000 0.442 86 D N -0.652 119.813 120.400 0.109 0.000 2.339 86 D HA 0.067 4.707 4.640 -0.000 0.000 0.217 86 D C -0.245 176.184 176.300 0.215 0.000 1.050 86 D CA 0.317 54.429 54.000 0.188 0.000 0.856 86 D CB 0.219 41.115 40.800 0.161 0.000 0.922 86 D HN 0.015 nan 8.370 nan 0.000 0.518 87 S N 0.720 116.499 115.700 0.133 0.000 2.510 87 S HA 0.515 4.985 4.470 -0.000 0.000 0.279 87 S C 0.289 174.926 174.600 0.061 0.000 1.284 87 S CA -0.290 57.986 58.200 0.127 0.000 1.059 87 S CB 1.197 64.459 63.200 0.104 0.000 0.901 87 S HN 0.363 nan 8.310 nan 0.000 0.491 88 A N 3.016 125.875 122.820 0.065 0.000 2.415 88 A HA 0.552 4.872 4.320 -0.000 0.000 0.294 88 A C -1.525 175.990 177.584 -0.115 0.000 1.019 88 A CA -0.756 51.219 52.037 -0.104 0.000 0.603 88 A CB 0.451 19.283 19.000 -0.280 0.000 1.382 88 A HN 0.531 nan 8.150 nan 0.000 0.483 89 V N 0.890 120.695 119.914 -0.182 0.000 2.394 89 V HA 0.505 4.625 4.120 -0.000 0.000 0.282 89 V C -1.156 174.751 176.094 -0.313 0.000 1.031 89 V CA -0.157 62.050 62.300 -0.155 0.000 0.881 89 V CB 0.763 32.518 31.823 -0.113 0.000 0.982 89 V HN 0.652 nan 8.190 nan 0.000 0.451 90 Y N 4.182 124.433 120.300 -0.081 0.000 2.331 90 Y HA 0.620 5.170 4.550 0.000 0.000 0.338 90 Y C -0.352 175.568 175.900 0.033 0.000 0.992 90 Y CA -0.509 57.637 58.100 0.076 0.000 1.121 90 Y CB 1.247 39.775 38.460 0.113 0.000 1.184 90 Y HN 0.529 nan 8.280 nan 0.000 0.469 91 Y N 1.532 122.053 120.300 0.369 0.000 2.468 91 Y HA 0.517 5.067 4.550 -0.000 0.000 0.342 91 Y C -0.123 175.660 175.900 -0.195 0.000 1.021 91 Y CA -1.248 56.961 58.100 0.182 0.000 1.079 91 Y CB 1.637 40.268 38.460 0.286 0.000 1.226 91 Y HN 0.673 nan 8.280 nan 0.000 0.460 92 c N 2.720 121.064 118.600 -0.427 0.000 2.351 92 c HA 0.964 5.533 4.570 -0.000 0.000 0.326 92 c C -0.457 173.187 174.090 -0.744 0.000 1.272 92 c CA -0.309 55.345 56.329 -1.124 0.000 1.650 92 c CB -0.938 40.786 42.510 -1.310 0.000 2.257 92 c HN 0.914 nan 8.230 nan 0.000 0.505 93 A N 6.360 128.657 122.820 -0.871 0.000 2.398 93 A HA 0.728 5.048 4.320 -0.000 0.000 0.301 93 A C -0.486 176.753 177.584 -0.576 0.000 1.041 93 A CA -0.596 50.859 52.037 -0.969 0.000 0.711 93 A CB 0.925 18.786 19.000 -1.899 0.000 1.240 93 A HN 1.025 nan 8.150 nan 0.000 0.420 94 R N 1.480 121.740 120.500 -0.400 0.000 2.539 94 R HA 0.359 4.699 4.340 -0.000 0.000 0.275 94 R C -0.685 175.509 176.300 -0.177 0.000 1.077 94 R CA 0.165 56.116 56.100 -0.249 0.000 1.097 94 R CB 0.705 30.851 30.300 -0.256 0.000 1.018 94 R HN 0.844 nan 8.270 nan 0.000 0.483 95 E N 2.619 122.748 120.200 -0.118 0.000 2.274 95 E HA 0.086 4.436 4.350 -0.000 0.000 0.269 95 E C -1.667 174.836 176.600 -0.163 0.000 0.891 95 E CA -0.644 55.698 56.400 -0.096 0.000 0.784 95 E CB 1.463 31.111 29.700 -0.086 0.000 1.225 95 E HN 0.658 nan 8.360 nan 0.000 0.412 96 D N 2.472 122.773 120.400 -0.165 0.000 2.339 96 D HA 0.109 4.749 4.640 -0.000 0.000 0.245 96 D C -0.025 176.073 176.300 -0.336 0.000 1.115 96 D CA -0.205 53.525 54.000 -0.451 0.000 0.917 96 D CB 0.470 41.060 40.800 -0.351 0.000 1.192 96 D HN 0.374 nan 8.370 nan 0.000 0.428 97 F N 0.520 120.306 119.950 -0.273 0.000 2.837 97 F HA 0.476 5.002 4.527 -0.001 0.000 0.328 97 F C 0.874 176.596 175.800 -0.128 0.000 1.173 97 F CA -0.813 57.088 58.000 -0.164 0.000 1.160 97 F CB -0.613 38.312 39.000 -0.125 0.000 1.115 97 F HN 0.265 nan 8.300 nan 0.000 0.512 98 R N -0.012 120.583 120.500 0.158 0.000 2.142 98 R HA 0.163 4.503 4.340 -0.000 0.000 0.204 98 R C 0.518 176.962 176.300 0.240 0.000 1.059 98 R CA 1.569 57.787 56.100 0.196 0.000 1.055 98 R CB 0.041 30.476 30.300 0.225 0.000 0.976 98 R HN 0.518 nan 8.270 nan 0.000 0.483 99 Y N -4.002 116.312 120.300 0.023 0.000 2.861 99 Y HA 0.439 4.988 4.550 -0.000 0.000 0.284 99 Y C 0.136 176.041 175.900 0.008 0.000 1.006 99 Y CA -0.566 57.542 58.100 0.014 0.000 1.245 99 Y CB 0.032 38.499 38.460 0.012 0.000 1.415 99 Y HN -0.257 nan 8.280 nan 0.000 0.586 100 M N 4.036 123.662 119.600 0.044 0.000 2.974 100 M HA 0.143 4.623 4.480 -0.000 0.000 0.301 100 M C 0.175 176.587 176.300 0.186 0.000 1.409 100 M CA -0.001 55.359 55.300 0.100 0.000 1.515 100 M CB 0.292 33.030 32.600 0.230 0.000 1.163 100 M HN 0.359 nan 8.290 nan 0.000 0.520 101 D N 1.549 121.972 120.400 0.039 0.000 2.084 101 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 101 D C -0.137 176.100 176.300 -0.105 0.000 0.981 101 D CA 1.511 55.467 54.000 -0.075 0.000 0.841 101 D CB -0.283 40.423 40.800 -0.155 0.000 0.997 101 D HN 0.334 nan 8.370 nan 0.000 0.454 102 Y N -0.916 119.398 120.300 0.022 0.000 2.330 102 Y HA 0.406 4.956 4.550 0.000 0.000 0.336 102 Y C -0.389 175.559 175.900 0.080 0.000 1.036 102 Y CA -1.040 57.094 58.100 0.057 0.000 1.125 102 Y CB 1.058 39.465 38.460 -0.090 0.000 1.194 102 Y HN -0.082 nan 8.280 nan 0.000 0.469 103 W N 1.250 122.582 121.300 0.053 0.000 2.689 103 W HA 0.659 5.319 4.660 0.001 0.000 0.340 103 W C 0.355 176.923 176.519 0.083 0.000 1.060 103 W CA -1.259 56.103 57.345 0.029 0.000 1.218 103 W CB 1.453 30.898 29.460 -0.025 0.000 1.410 103 W HN 0.663 nan 8.180 nan 0.000 0.528 104 G N 1.431 110.379 108.800 0.247 0.000 2.599 104 G HA2 0.195 4.155 3.960 -0.000 0.000 0.264 104 G HA3 0.195 4.155 3.960 -0.000 0.000 0.264 104 G C 0.707 175.801 174.900 0.323 0.000 1.200 104 G CA -0.390 44.828 45.100 0.197 0.000 0.896 104 G HN 0.532 nan 8.290 nan 0.000 0.536 105 Q N 0.111 120.039 119.800 0.213 0.000 2.364 105 Q HA 0.180 4.520 4.340 -0.000 0.000 0.207 105 Q C 0.856 176.953 176.000 0.162 0.000 0.970 105 Q CA 1.125 57.055 55.803 0.212 0.000 0.888 105 Q CB -0.438 28.374 28.738 0.123 0.000 0.951 105 Q HN 1.842 nan 8.270 nan 0.000 0.469 106 G N -0.107 108.702 108.800 0.017 0.000 2.675 106 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 106 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 106 G C -0.979 173.831 174.900 -0.150 0.000 1.215 106 G CA -0.276 44.582 45.100 -0.403 0.000 0.777 106 G HN 0.207 nan 8.290 nan 0.000 0.638 107 T N 0.927 115.415 114.554 -0.110 0.000 2.840 107 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 107 T C 0.231 174.959 174.700 0.046 0.000 0.991 107 T CA 0.212 62.323 62.100 0.018 0.000 0.964 107 T CB 1.606 70.530 68.868 0.092 0.000 0.954 107 T HN 1.122 nan 8.240 nan 0.000 0.438 108 S N 2.853 118.575 115.700 0.037 0.000 2.474 108 S HA 0.472 4.942 4.470 -0.000 0.000 0.276 108 S C -0.162 174.498 174.600 0.101 0.000 1.227 108 S CA -0.506 57.732 58.200 0.063 0.000 1.050 108 S CB 0.062 63.286 63.200 0.041 0.000 0.939 108 S HN 0.491 nan 8.310 nan 0.000 0.490 109 V N 5.882 125.892 119.914 0.160 0.000 2.384 109 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 109 V C -0.115 176.068 176.094 0.149 0.000 1.020 109 V CA -0.576 61.818 62.300 0.156 0.000 0.850 109 V CB 1.813 33.765 31.823 0.214 0.000 0.987 109 V HN 0.935 nan 8.190 nan 0.000 0.436 110 T N 4.573 119.204 114.554 0.128 0.000 2.815 110 T HA 0.534 4.884 4.350 -0.000 0.000 0.289 110 T C -0.431 174.357 174.700 0.147 0.000 1.000 110 T CA -0.421 61.771 62.100 0.154 0.000 0.958 110 T CB 1.519 70.495 68.868 0.181 0.000 0.944 110 T HN 0.292 nan 8.240 nan 0.000 0.442 111 V N 3.121 123.115 119.914 0.132 0.000 2.334 111 V HA 0.779 4.899 4.120 -0.000 0.000 0.281 111 V C 0.009 176.157 176.094 0.089 0.000 1.016 111 V CA -0.449 61.910 62.300 0.098 0.000 0.832 111 V CB 1.232 33.098 31.823 0.072 0.000 0.999 111 V HN 0.924 nan 8.190 nan 0.000 0.439 112 S N 2.754 118.500 115.700 0.078 0.000 2.537 112 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 112 S C 0.423 174.983 174.600 -0.066 0.000 1.142 112 S CA 0.117 58.316 58.200 -0.001 0.000 0.870 112 S CB 2.208 65.426 63.200 0.029 0.000 1.112 112 S HN 0.898 nan 8.310 nan 0.000 0.466 113 S N 1.932 117.554 115.700 -0.130 0.000 2.582 113 S HA 0.545 5.015 4.470 -0.000 0.000 0.234 113 S C 0.614 175.081 174.600 -0.221 0.000 0.961 113 S CA 0.029 58.153 58.200 -0.127 0.000 0.953 113 S CB 0.031 63.179 63.200 -0.087 0.000 0.800 113 S HN 1.050 nan 8.310 nan 0.000 0.471 114 A N 2.514 125.076 122.820 -0.429 0.000 2.371 114 A HA 0.527 4.847 4.320 -0.000 0.000 0.257 114 A C 0.420 177.675 177.584 -0.548 0.000 1.089 114 A CA -0.729 50.922 52.037 -0.643 0.000 0.794 114 A CB 0.347 18.612 19.000 -1.224 0.000 1.029 114 A HN 0.668 nan 8.150 nan 0.000 0.488 115 K N 0.757 120.985 120.400 -0.286 0.000 2.139 115 K HA 0.534 4.854 4.320 -0.000 0.000 0.243 115 K C -0.677 175.999 176.600 0.125 0.000 0.983 115 K CA -0.552 55.705 56.287 -0.049 0.000 0.890 115 K CB 0.605 33.097 32.500 -0.014 0.000 1.090 115 K HN 0.381 nan 8.250 nan 0.000 0.445 116 T N 1.907 116.606 114.554 0.242 0.000 2.793 116 T HA 0.026 4.376 4.350 -0.000 0.000 0.289 116 T C -0.155 174.706 174.700 0.269 0.000 0.956 116 T CA 0.304 62.606 62.100 0.337 0.000 1.177 116 T CB -0.095 68.907 68.868 0.223 0.000 0.897 116 T HN 0.650 nan 8.240 nan 0.000 0.533 117 T N 4.904 119.666 114.554 0.347 0.000 2.921 117 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 117 T C -2.975 171.882 174.700 0.262 0.000 1.013 117 T CA -2.264 59.983 62.100 0.245 0.000 0.990 117 T CB 1.931 70.892 68.868 0.155 0.000 1.023 117 T HN 0.197 nan 8.240 nan 0.000 0.447 118 P HA 0.394 nan 4.420 nan 0.000 0.274 118 P C -2.714 174.602 177.300 0.027 0.000 1.246 118 P CA -1.537 61.645 63.100 0.135 0.000 0.795 118 P CB 0.093 31.881 31.700 0.147 0.000 1.006 119 P HA 0.171 nan 4.420 nan 0.000 0.279 119 P C -0.603 176.655 177.300 -0.070 0.000 1.252 119 P CA -0.299 62.790 63.100 -0.018 0.000 0.811 119 P CB 0.694 32.324 31.700 -0.117 0.000 1.035 120 S N 0.343 115.985 115.700 -0.097 0.000 2.437 120 S HA 0.351 4.821 4.470 -0.000 0.000 0.305 120 S C -0.080 174.233 174.600 -0.478 0.000 1.109 120 S CA -0.595 57.429 58.200 -0.292 0.000 1.099 120 S CB 0.681 63.714 63.200 -0.277 0.000 1.004 120 S HN 0.178 nan 8.310 nan 0.000 0.475 121 V N 4.874 124.489 119.914 -0.499 0.000 2.370 121 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 121 V C -1.173 174.635 176.094 -0.477 0.000 1.029 121 V CA -0.555 61.517 62.300 -0.379 0.000 0.870 121 V CB 0.186 31.879 31.823 -0.217 0.000 0.984 121 V HN 0.763 nan 8.190 nan 0.000 0.451 122 Y N 6.212 126.526 120.300 0.023 0.000 2.409 122 Y HA 0.537 5.087 4.550 -0.000 0.000 0.339 122 Y C -2.133 173.793 175.900 0.043 0.000 1.033 122 Y CA -3.141 54.979 58.100 0.033 0.000 1.094 122 Y CB 1.858 40.340 38.460 0.038 0.000 1.210 122 Y HN 0.412 nan 8.280 nan 0.000 0.456 123 P HA 0.208 nan 4.420 nan 0.000 0.280 123 P C -0.996 176.394 177.300 0.149 0.000 1.244 123 P CA -0.075 63.122 63.100 0.162 0.000 0.784 123 P CB 1.335 33.127 31.700 0.152 0.000 0.913 124 L N 2.783 124.085 121.223 0.132 0.000 2.324 124 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 124 L C 0.376 177.269 176.870 0.038 0.000 1.012 124 L CA -0.596 54.297 54.840 0.089 0.000 0.859 124 L CB 1.240 43.355 42.059 0.093 0.000 1.224 124 L HN 0.387 nan 8.230 nan 0.000 0.429 125 A N 5.187 128.034 122.820 0.045 0.000 2.355 125 A HA 0.970 5.290 4.320 -0.000 0.000 0.324 125 A C -2.525 175.085 177.584 0.043 0.000 1.117 125 A CA -1.254 50.798 52.037 0.026 0.000 0.785 125 A CB 1.220 20.311 19.000 0.151 0.000 1.254 125 A HN 0.421 nan 8.150 nan 0.000 0.453 126 P HA 0.479 nan 4.420 nan 0.000 0.284 126 P C -0.747 176.618 177.300 0.109 0.000 1.258 126 P CA -0.409 62.725 63.100 0.057 0.000 0.824 126 P CB 1.900 33.623 31.700 0.038 0.000 1.038 127 V N 2.011 121.971 119.914 0.077 0.000 4.466 127 V HA 0.034 4.154 4.120 -0.000 0.000 0.679 127 V C 0.775 176.899 176.094 0.050 0.000 2.033 127 V CA -0.158 62.188 62.300 0.076 0.000 3.119 127 V CB -0.315 31.553 31.823 0.075 0.000 0.977 127 V HN 0.707 nan 8.190 nan 0.000 0.641 128 C N 0.806 120.133 119.300 0.045 0.000 2.539 128 C HA 0.612 5.071 4.460 -0.000 0.000 0.268 128 C C 1.753 176.761 174.990 0.031 0.000 1.395 128 C CA 1.350 60.387 59.018 0.031 0.000 1.757 128 C CB -1.150 26.605 27.740 0.025 0.000 1.851 128 C HN 1.056 nan 8.230 nan 0.000 0.545 129 G N 0.019 108.843 108.800 0.040 0.000 2.104 129 G HA2 0.081 4.041 3.960 -0.000 0.000 0.055 129 G HA3 0.081 4.041 3.960 -0.000 0.000 0.055 129 G C -0.933 173.993 174.900 0.042 0.000 0.815 129 G CA 0.395 45.516 45.100 0.035 0.000 1.125 129 G HN 0.378 nan 8.290 nan 0.000 0.379 130 D N 0.082 120.504 120.400 0.038 0.000 2.624 130 D HA 0.516 5.156 4.640 -0.000 0.000 0.257 130 D C 0.129 176.459 176.300 0.050 0.000 1.167 130 D CA 0.358 54.382 54.000 0.040 0.000 1.086 130 D CB 0.838 41.654 40.800 0.027 0.000 1.210 130 D HN 0.586 nan 8.370 nan 0.000 0.631 131 T N -0.937 113.645 114.554 0.047 0.000 2.743 131 T HA 0.230 4.579 4.350 -0.000 0.000 0.290 131 T C 0.339 175.060 174.700 0.035 0.000 0.908 131 T CA -0.198 61.932 62.100 0.050 0.000 1.092 131 T CB -0.507 68.390 68.868 0.049 0.000 0.882 131 T HN 0.335 nan 8.240 nan 0.000 0.531 132 T N 4.123 118.697 114.554 0.033 0.000 3.163 132 T HA 0.476 4.826 4.350 -0.000 0.000 0.252 132 T C 0.695 175.407 174.700 0.020 0.000 1.056 132 T CA 0.015 62.129 62.100 0.023 0.000 0.947 132 T CB -0.042 68.838 68.868 0.020 0.000 1.016 132 T HN 0.915 nan 8.240 nan 0.000 0.554 133 G N 0.442 109.256 108.800 0.024 0.000 2.506 133 G HA2 0.388 4.348 3.960 -0.000 0.000 0.292 133 G HA3 0.388 4.348 3.960 -0.000 0.000 0.292 133 G C 0.347 175.263 174.900 0.026 0.000 1.425 133 G CA -0.139 44.974 45.100 0.021 0.000 0.788 133 G HN 0.003 nan 8.290 nan 0.000 0.490 134 S N -1.054 114.660 115.700 0.022 0.000 2.603 134 S HA 0.287 4.756 4.470 -0.000 0.000 0.220 134 S C 0.895 175.513 174.600 0.029 0.000 0.967 134 S CA 0.644 58.860 58.200 0.026 0.000 0.920 134 S CB 0.045 63.257 63.200 0.019 0.000 0.773 134 S HN 0.589 nan 8.310 nan 0.000 0.529 135 S N 0.732 116.446 115.700 0.023 0.000 2.549 135 S HA 0.720 5.190 4.470 -0.000 0.000 0.297 135 S C -0.879 173.732 174.600 0.019 0.000 1.115 135 S CA -0.662 57.547 58.200 0.015 0.000 1.059 135 S CB 1.941 65.142 63.200 0.001 0.000 1.046 135 S HN 0.284 nan 8.310 nan 0.000 0.506 136 V N 2.451 122.367 119.914 0.003 0.000 2.686 136 V HA 0.602 4.722 4.120 -0.000 0.000 0.306 136 V C -0.952 175.074 176.094 -0.113 0.000 1.065 136 V CA -0.259 62.031 62.300 -0.016 0.000 0.894 136 V CB 2.228 34.094 31.823 0.073 0.000 1.004 136 V HN 0.928 nan 8.190 nan 0.000 0.424 137 T N 8.112 122.589 114.554 -0.128 0.000 2.758 137 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 137 T C -0.777 173.777 174.700 -0.243 0.000 0.981 137 T CA -0.309 61.691 62.100 -0.166 0.000 0.965 137 T CB 0.887 69.707 68.868 -0.079 0.000 0.927 137 T HN 0.350 nan 8.240 nan 0.000 0.448 138 L N 2.431 123.443 121.223 -0.351 0.000 2.303 138 L HA 0.970 5.310 4.340 -0.000 0.000 0.266 138 L C 0.686 177.436 176.870 -0.201 0.000 1.011 138 L CA -0.398 54.224 54.840 -0.363 0.000 0.818 138 L CB 1.618 43.333 42.059 -0.572 0.000 1.326 138 L HN 0.856 nan 8.230 nan 0.000 0.435 139 G N -0.602 108.227 108.800 0.048 0.000 2.600 139 G HA2 0.550 4.510 3.960 -0.000 0.000 0.293 139 G HA3 0.550 4.510 3.960 -0.000 0.000 0.293 139 G C -2.141 172.990 174.900 0.385 0.000 1.408 139 G CA -0.325 44.960 45.100 0.309 0.000 0.782 139 G HN 0.586 nan 8.290 nan 0.000 0.482 140 c N -0.191 118.628 118.600 0.365 0.000 2.482 140 c HA 0.629 5.199 4.570 -0.000 0.000 0.317 140 c C -0.455 173.733 174.090 0.162 0.000 1.197 140 c CA -0.574 55.865 56.329 0.184 0.000 1.432 140 c CB 0.792 43.304 42.510 0.003 0.000 2.062 140 c HN 0.739 nan 8.230 nan 0.000 0.471 141 L N 5.270 126.588 121.223 0.158 0.000 2.259 141 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 141 L C -0.327 176.628 176.870 0.142 0.000 1.051 141 L CA 0.307 55.253 54.840 0.177 0.000 0.824 141 L CB 0.763 42.957 42.059 0.225 0.000 1.206 141 L HN 0.527 nan 8.230 nan 0.000 0.429 142 V N 5.960 125.944 119.914 0.117 0.000 2.322 142 V HA 0.280 4.400 4.120 -0.000 0.000 0.258 142 V C 0.357 176.579 176.094 0.212 0.000 1.074 142 V CA -0.461 61.880 62.300 0.069 0.000 0.909 142 V CB 0.127 31.941 31.823 -0.016 0.000 1.090 142 V HN 0.700 nan 8.190 nan 0.000 0.486 143 K N 3.539 124.051 120.400 0.187 0.000 2.182 143 K HA 0.611 4.931 4.320 -0.000 0.000 0.262 143 K C 0.676 177.403 176.600 0.212 0.000 0.957 143 K CA 0.123 56.551 56.287 0.236 0.000 0.842 143 K CB 1.490 34.160 32.500 0.282 0.000 1.099 143 K HN 0.842 nan 8.250 nan 0.000 0.438 144 G N 3.791 112.692 108.800 0.169 0.000 2.353 144 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.294 144 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.294 144 G C -0.800 174.184 174.900 0.141 0.000 1.077 144 G CA 0.827 45.987 45.100 0.100 0.000 1.098 144 G HN 0.674 nan 8.290 nan 0.000 0.511 145 Y N -1.849 118.490 120.300 0.065 0.000 2.621 145 Y HA 0.907 5.457 4.550 -0.000 0.000 0.334 145 Y C -0.437 175.615 175.900 0.253 0.000 1.074 145 Y CA -3.135 54.967 58.100 0.003 0.000 1.149 145 Y CB 1.543 39.823 38.460 -0.300 0.000 1.302 145 Y HN 0.599 nan 8.280 nan 0.000 0.501 146 F N 2.246 122.345 119.950 0.247 0.000 2.680 146 F HA 0.524 5.051 4.527 -0.000 0.000 0.315 146 F C -3.118 172.945 175.800 0.439 0.000 1.099 146 F CA -1.736 56.456 58.000 0.321 0.000 1.033 146 F CB 1.994 41.092 39.000 0.163 0.000 1.285 146 F HN 0.482 nan 8.300 nan 0.000 0.457 147 P HA 0.291 nan 4.420 nan 0.000 0.310 147 P C -1.059 176.209 177.300 -0.054 0.000 1.309 147 P CA -0.281 62.343 63.100 -0.793 0.000 0.769 147 P CB 1.336 32.535 31.700 -0.835 0.000 1.327 148 E N 0.161 120.218 120.200 -0.238 0.000 2.392 148 E HA 0.224 4.574 4.350 -0.000 0.000 0.259 148 E C -1.680 174.900 176.600 -0.035 0.000 1.108 148 E CA -1.074 55.261 56.400 -0.107 0.000 0.916 148 E CB -0.049 29.419 29.700 -0.386 0.000 0.989 148 E HN 0.463 nan 8.360 nan 0.000 0.432 149 P HA 0.391 nan 4.420 nan 0.000 0.342 149 P C -1.284 176.033 177.300 0.028 0.000 1.231 149 P CA -0.528 62.593 63.100 0.035 0.000 0.801 149 P CB 1.088 32.775 31.700 -0.022 0.000 1.419 150 V N -3.992 115.860 119.914 -0.103 0.000 2.971 150 V HA 0.774 4.894 4.120 -0.000 0.000 0.309 150 V C -0.256 175.763 176.094 -0.126 0.000 1.130 150 V CA -0.660 61.526 62.300 -0.190 0.000 0.964 150 V CB 0.968 32.480 31.823 -0.519 0.000 1.029 150 V HN 0.840 nan 8.190 nan 0.000 0.427 151 T N 1.656 116.146 114.554 -0.106 0.000 2.948 151 T HA 0.862 5.212 4.350 -0.000 0.000 0.285 151 T C -0.890 173.745 174.700 -0.110 0.000 1.019 151 T CA -0.805 61.245 62.100 -0.083 0.000 1.013 151 T CB 1.926 70.755 68.868 -0.066 0.000 1.117 151 T HN 0.990 nan 8.240 nan 0.000 0.533 152 L N 2.178 123.345 121.223 -0.094 0.000 2.493 152 L HA 0.670 5.010 4.340 -0.000 0.000 0.265 152 L C -0.387 176.407 176.870 -0.126 0.000 0.954 152 L CA -0.102 54.651 54.840 -0.145 0.000 0.844 152 L CB 1.716 43.719 42.059 -0.094 0.000 1.302 152 L HN 1.301 nan 8.230 nan 0.000 0.405 153 T N -0.224 114.192 114.554 -0.230 0.000 2.864 153 T HA 0.735 5.085 4.350 -0.000 0.000 0.289 153 T C -1.379 173.133 174.700 -0.313 0.000 1.082 153 T CA -0.626 61.401 62.100 -0.123 0.000 1.009 153 T CB 1.846 70.680 68.868 -0.057 0.000 1.234 153 T HN 0.451 nan 8.240 nan 0.000 0.526 154 W N 0.553 121.835 121.300 -0.030 0.000 2.739 154 W HA 0.563 5.222 4.660 -0.000 0.000 0.331 154 W C -0.226 176.285 176.519 -0.015 0.000 1.049 154 W CA -0.424 56.907 57.345 -0.024 0.000 1.234 154 W CB 1.078 30.518 29.460 -0.033 0.000 1.404 154 W HN 0.825 nan 8.180 nan 0.000 0.477 155 N N 1.902 120.718 118.700 0.193 0.000 2.714 155 N HA -0.249 4.491 4.740 -0.000 0.000 0.252 155 N C 0.389 175.941 175.510 0.069 0.000 1.014 155 N CA 1.693 54.816 53.050 0.121 0.000 0.735 155 N CB -1.526 37.046 38.487 0.142 0.000 0.924 155 N HN 0.550 nan 8.380 nan 0.000 0.540 156 S N -3.554 112.163 115.700 0.028 0.000 3.257 156 S HA -0.195 4.275 4.470 -0.000 0.000 0.300 156 S C 1.378 175.989 174.600 0.018 0.000 1.275 156 S CA 1.936 60.139 58.200 0.006 0.000 1.023 156 S CB -1.504 61.699 63.200 0.005 0.000 1.180 156 S HN 1.696 nan 8.310 nan 0.000 0.660 157 G N -0.960 107.868 108.800 0.047 0.000 2.211 157 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.201 157 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.201 157 G C 0.780 175.710 174.900 0.050 0.000 0.997 157 G CA 0.615 45.743 45.100 0.046 0.000 0.652 157 G HN 0.704 nan 8.290 nan 0.000 0.500 158 S N -0.127 115.607 115.700 0.057 0.000 2.368 158 S HA 0.098 4.568 4.470 -0.000 0.000 0.225 158 S C 1.174 175.803 174.600 0.049 0.000 1.030 158 S CA 0.739 58.967 58.200 0.048 0.000 0.999 158 S CB -0.115 63.117 63.200 0.053 0.000 0.844 158 S HN 0.450 nan 8.310 nan 0.000 0.459 159 L N 2.484 123.754 121.223 0.078 0.000 2.282 159 L HA 0.230 4.570 4.340 -0.000 0.000 0.287 159 L C 1.051 177.946 176.870 0.041 0.000 1.075 159 L CA -0.427 54.442 54.840 0.049 0.000 0.839 159 L CB 0.812 42.910 42.059 0.064 0.000 1.219 159 L HN 0.275 nan 8.230 nan 0.000 0.434 160 S N -0.586 115.113 115.700 -0.001 0.000 2.545 160 S HA 0.058 4.528 4.470 -0.000 0.000 0.232 160 S C 0.848 175.406 174.600 -0.071 0.000 1.070 160 S CA -0.102 58.088 58.200 -0.016 0.000 0.923 160 S CB 0.244 63.437 63.200 -0.011 0.000 0.806 160 S HN 0.552 nan 8.310 nan 0.000 0.506 161 S N 0.719 116.370 115.700 -0.081 0.000 2.584 161 S HA 0.603 5.073 4.470 -0.000 0.000 0.273 161 S C 1.166 175.665 174.600 -0.169 0.000 1.311 161 S CA 0.035 58.167 58.200 -0.113 0.000 1.034 161 S CB 0.536 63.690 63.200 -0.077 0.000 0.939 161 S HN 1.591 nan 8.310 nan 0.000 0.513 162 G N 0.305 108.971 108.800 -0.222 0.000 2.153 162 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.252 162 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.252 162 G C -0.082 174.574 174.900 -0.406 0.000 0.994 162 G CA 0.080 45.018 45.100 -0.270 0.000 0.698 162 G HN 1.105 nan 8.290 nan 0.000 0.521 163 V N 0.580 120.223 119.914 -0.450 0.000 2.439 163 V HA 0.607 4.727 4.120 -0.000 0.000 0.282 163 V C 0.085 175.860 176.094 -0.532 0.000 1.039 163 V CA -0.565 61.499 62.300 -0.392 0.000 0.913 163 V CB 1.410 33.133 31.823 -0.166 0.000 0.983 163 V HN 0.415 nan 8.190 nan 0.000 0.460 164 H N 1.515 120.479 119.070 -0.178 0.000 2.727 164 H HA 0.509 5.065 4.556 -0.000 0.000 0.330 164 H C -0.425 174.635 175.328 -0.446 0.000 0.986 164 H CA -0.397 55.423 56.048 -0.380 0.000 1.251 164 H CB 1.595 31.049 29.762 -0.515 0.000 1.493 164 H HN 0.600 nan 8.280 nan 0.000 0.515 165 T N 4.736 119.123 114.554 -0.278 0.000 2.788 165 T HA 0.276 4.626 4.350 -0.000 0.000 0.296 165 T C -0.238 174.349 174.700 -0.188 0.000 1.009 165 T CA -0.652 61.379 62.100 -0.115 0.000 0.949 165 T CB -0.010 68.862 68.868 0.007 0.000 0.946 165 T HN 0.220 nan 8.240 nan 0.000 0.453 166 F N 2.983 122.998 119.950 0.108 0.000 2.378 166 F HA 0.451 4.978 4.527 -0.000 0.000 0.319 166 F C -1.684 174.164 175.800 0.081 0.000 1.155 166 F CA -2.428 55.623 58.000 0.085 0.000 1.157 166 F CB -0.228 38.818 39.000 0.075 0.000 1.252 166 F HN 0.309 nan 8.300 nan 0.000 0.550 167 P HA 0.241 nan 4.420 nan 0.000 0.272 167 P C -1.124 176.286 177.300 0.184 0.000 1.230 167 P CA -0.356 62.850 63.100 0.176 0.000 0.788 167 P CB 0.564 32.352 31.700 0.146 0.000 0.949 168 A N 1.642 124.556 122.820 0.155 0.000 2.340 168 A HA 0.540 4.860 4.320 -0.000 0.000 0.268 168 A C 0.025 177.727 177.584 0.197 0.000 1.100 168 A CA -0.280 51.867 52.037 0.184 0.000 0.803 168 A CB 0.052 19.136 19.000 0.140 0.000 1.043 168 A HN 0.438 nan 8.150 nan 0.000 0.488 169 V N -0.044 119.989 119.914 0.198 0.000 2.919 169 V HA 0.769 4.889 4.120 -0.000 0.000 0.316 169 V C -0.619 175.567 176.094 0.153 0.000 1.077 169 V CA -1.026 61.369 62.300 0.159 0.000 0.977 169 V CB 1.579 33.457 31.823 0.091 0.000 1.039 169 V HN 0.786 nan 8.190 nan 0.000 0.441 170 L N 3.146 124.415 121.223 0.076 0.000 2.272 170 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 170 L C -0.212 176.618 176.870 -0.067 0.000 1.045 170 L CA 0.163 54.956 54.840 -0.079 0.000 0.842 170 L CB 0.787 42.774 42.059 -0.120 0.000 1.224 170 L HN 0.780 nan 8.230 nan 0.000 0.430 171 Q N 3.175 122.929 119.800 -0.078 0.000 2.347 171 Q HA 0.318 4.658 4.340 -0.000 0.000 0.262 171 Q C 0.282 176.238 176.000 -0.074 0.000 0.980 171 Q CA -0.019 55.754 55.803 -0.051 0.000 0.867 171 Q CB 1.458 30.185 28.738 -0.019 0.000 1.242 171 Q HN 0.782 nan 8.270 nan 0.000 0.453 172 S N 2.658 118.319 115.700 -0.065 0.000 3.405 172 S HA -0.239 4.231 4.470 -0.000 0.000 0.373 172 S C 0.072 174.610 174.600 -0.103 0.000 0.939 172 S CA 0.794 58.953 58.200 -0.069 0.000 1.295 172 S CB -1.252 61.920 63.200 -0.047 0.000 0.919 172 S HN 0.824 nan 8.310 nan 0.000 0.535 173 D N -1.654 118.663 120.400 -0.138 0.000 2.705 173 D HA -0.194 4.445 4.640 -0.000 0.000 0.187 173 D C 0.136 176.281 176.300 -0.257 0.000 1.015 173 D CA 1.978 55.862 54.000 -0.194 0.000 1.030 173 D CB -1.114 39.580 40.800 -0.178 0.000 1.100 173 D HN 0.750 nan 8.370 nan 0.000 0.439 174 L N -0.344 120.745 121.223 -0.224 0.000 2.319 174 L HA 0.509 4.849 4.340 -0.000 0.000 0.267 174 L C -0.057 176.620 176.870 -0.322 0.000 1.011 174 L CA -1.071 53.643 54.840 -0.210 0.000 0.818 174 L CB 1.068 43.077 42.059 -0.082 0.000 1.316 174 L HN -0.222 nan 8.230 nan 0.000 0.432 175 Y N -0.207 119.917 120.300 -0.292 0.000 2.320 175 Y HA 0.493 5.042 4.550 -0.000 0.000 0.324 175 Y C 0.350 175.952 175.900 -0.498 0.000 1.190 175 Y CA -0.299 57.497 58.100 -0.506 0.000 1.215 175 Y CB 1.777 39.704 38.460 -0.889 0.000 1.221 175 Y HN 0.391 nan 8.280 nan 0.000 0.486 176 T N 4.624 119.195 114.554 0.029 0.000 2.900 176 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 176 T C -1.351 173.504 174.700 0.258 0.000 1.044 176 T CA -0.742 61.467 62.100 0.181 0.000 0.995 176 T CB 1.431 70.374 68.868 0.125 0.000 1.072 176 T HN 0.632 nan 8.240 nan 0.000 0.473 177 L N 1.177 122.583 121.223 0.305 0.000 2.765 177 L HA 0.906 5.246 4.340 -0.000 0.000 0.263 177 L C -1.638 175.368 176.870 0.227 0.000 1.068 177 L CA -0.662 54.337 54.840 0.265 0.000 0.903 177 L CB 2.100 44.343 42.059 0.306 0.000 1.512 177 L HN 0.813 nan 8.230 nan 0.000 0.404 178 S N 0.501 116.358 115.700 0.262 0.000 2.537 178 S HA 0.702 5.172 4.470 -0.000 0.000 0.270 178 S C -1.091 173.776 174.600 0.444 0.000 1.142 178 S CA -0.557 57.809 58.200 0.277 0.000 0.870 178 S CB 1.567 64.878 63.200 0.184 0.000 1.112 178 S HN 0.845 nan 8.310 nan 0.000 0.466 179 S N 0.907 116.847 115.700 0.401 0.000 2.599 179 S HA 0.922 5.392 4.470 -0.000 0.000 0.294 179 S C -0.636 174.284 174.600 0.534 0.000 1.094 179 S CA -0.085 58.394 58.200 0.464 0.000 0.931 179 S CB 1.428 64.879 63.200 0.418 0.000 1.093 179 S HN 1.692 nan 8.310 nan 0.000 0.488 180 S N 1.420 117.358 115.700 0.397 0.000 2.618 180 S HA 0.847 5.317 4.470 -0.000 0.000 0.277 180 S C -1.317 173.096 174.600 -0.312 0.000 1.138 180 S CA -0.697 57.572 58.200 0.116 0.000 0.844 180 S CB 1.361 64.691 63.200 0.217 0.000 1.127 180 S HN 1.320 nan 8.310 nan 0.000 0.474 181 V N 0.861 120.380 119.914 -0.658 0.000 2.851 181 V HA 0.711 4.831 4.120 -0.000 0.000 0.307 181 V C -1.251 174.557 176.094 -0.476 0.000 1.129 181 V CA -0.065 61.779 62.300 -0.760 0.000 0.932 181 V CB 2.187 33.154 31.823 -1.427 0.000 1.024 181 V HN 1.132 nan 8.190 nan 0.000 0.426 182 T N 6.105 120.480 114.554 -0.298 0.000 2.770 182 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 182 T C -0.465 174.137 174.700 -0.163 0.000 0.988 182 T CA -0.149 61.839 62.100 -0.186 0.000 0.957 182 T CB 1.118 69.936 68.868 -0.084 0.000 0.930 182 T HN 1.130 nan 8.240 nan 0.000 0.443 183 V N 1.220 121.052 119.914 -0.137 0.000 3.074 183 V HA 0.870 4.990 4.120 -0.000 0.000 0.314 183 V C 0.406 176.493 176.094 -0.011 0.000 1.117 183 V CA -1.235 61.021 62.300 -0.072 0.000 1.014 183 V CB 1.434 33.222 31.823 -0.059 0.000 1.057 183 V HN 0.845 nan 8.190 nan 0.000 0.438 184 T N -0.734 113.829 114.554 0.015 0.000 2.930 184 T HA 0.148 4.498 4.350 -0.000 0.000 0.306 184 T C 1.238 175.985 174.700 0.078 0.000 1.045 184 T CA 0.774 62.895 62.100 0.036 0.000 1.134 184 T CB 1.041 69.927 68.868 0.029 0.000 0.961 184 T HN 1.181 nan 8.240 nan 0.000 0.545 185 S N 1.881 117.629 115.700 0.080 0.000 2.419 185 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 185 S C 2.148 176.806 174.600 0.098 0.000 1.019 185 S CA 1.538 59.807 58.200 0.114 0.000 0.982 185 S CB -0.885 62.365 63.200 0.083 0.000 0.789 185 S HN 0.970 nan 8.310 nan 0.000 0.490 186 S N -0.927 114.813 115.700 0.066 0.000 2.489 186 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 186 S C 1.678 176.311 174.600 0.055 0.000 0.995 186 S CA 1.072 59.299 58.200 0.045 0.000 0.934 186 S CB -0.568 62.651 63.200 0.031 0.000 0.771 186 S HN 0.458 nan 8.310 nan 0.000 0.522 187 T N 0.150 114.759 114.554 0.091 0.000 3.009 187 T HA 0.168 4.518 4.350 -0.000 0.000 0.258 187 T C -0.284 174.531 174.700 0.192 0.000 1.063 187 T CA 0.507 62.676 62.100 0.115 0.000 1.139 187 T CB -0.071 68.860 68.868 0.105 0.000 0.890 187 T HN 0.694 nan 8.240 nan 0.000 0.471 188 W N 2.335 123.639 121.300 0.007 0.000 3.022 188 W HA 0.446 5.106 4.660 -0.000 0.000 0.335 188 W C -2.502 174.025 176.519 0.013 0.000 1.133 188 W CA -2.095 55.259 57.345 0.014 0.000 1.219 188 W CB 1.665 31.133 29.460 0.014 0.000 1.409 188 W HN -0.254 nan 8.180 nan 0.000 0.507 189 P HA -0.000 nan 4.420 nan 0.000 0.258 189 P C 1.045 178.068 177.300 -0.461 0.000 1.416 189 P CA 0.721 63.093 63.100 -1.213 0.000 0.927 189 P CB 0.301 31.128 31.700 -1.455 0.000 1.444 190 S N -0.891 114.668 115.700 -0.235 0.000 2.370 190 S HA -0.135 4.334 4.470 -0.000 0.000 0.226 190 S C 1.064 175.621 174.600 -0.071 0.000 1.033 190 S CA 0.717 58.845 58.200 -0.119 0.000 1.011 190 S CB -0.611 62.555 63.200 -0.057 0.000 0.852 190 S HN 0.264 nan 8.310 nan 0.000 0.457 191 Q N 0.651 120.436 119.800 -0.025 0.000 2.418 191 Q HA 0.580 4.920 4.340 -0.000 0.000 0.276 191 Q C -0.775 175.284 176.000 0.098 0.000 1.081 191 Q CA -0.754 55.071 55.803 0.036 0.000 0.864 191 Q CB 1.968 30.744 28.738 0.062 0.000 1.384 191 Q HN 0.511 nan 8.270 nan 0.000 0.467 192 S N -0.494 115.286 115.700 0.132 0.000 2.585 192 S HA 0.648 5.117 4.470 -0.000 0.000 0.277 192 S C -0.459 174.304 174.600 0.272 0.000 1.241 192 S CA -0.631 57.694 58.200 0.209 0.000 1.041 192 S CB 1.200 64.484 63.200 0.140 0.000 0.987 192 S HN 0.311 nan 8.310 nan 0.000 0.512 193 V N 2.419 122.547 119.914 0.357 0.000 2.482 193 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 193 V C -0.455 175.820 176.094 0.302 0.000 1.026 193 V CA -0.389 62.099 62.300 0.313 0.000 0.856 193 V CB 1.768 33.726 31.823 0.224 0.000 1.001 193 V HN 1.103 nan 8.190 nan 0.000 0.424 194 T N 3.592 118.300 114.554 0.257 0.000 2.861 194 T HA 0.392 4.742 4.350 -0.000 0.000 0.287 194 T C -0.301 174.354 174.700 -0.075 0.000 1.003 194 T CA -0.429 61.737 62.100 0.110 0.000 0.977 194 T CB 1.349 70.246 68.868 0.050 0.000 0.996 194 T HN 0.931 nan 8.240 nan 0.000 0.448 195 c N 3.120 121.459 118.600 -0.434 0.000 2.330 195 c HA 0.702 5.272 4.570 -0.000 0.000 0.344 195 c C -0.065 173.705 174.090 -0.534 0.000 1.273 195 c CA -1.146 54.558 56.329 -1.042 0.000 1.879 195 c CB -1.240 40.320 42.510 -1.584 0.000 2.376 195 c HN 0.888 nan 8.230 nan 0.000 0.534 196 N N 2.434 120.854 118.700 -0.466 0.000 2.437 196 N HA 0.573 5.313 4.740 -0.000 0.000 0.259 196 N C -0.934 174.417 175.510 -0.266 0.000 0.983 196 N CA -0.474 52.413 53.050 -0.272 0.000 0.937 196 N CB 1.743 40.123 38.487 -0.179 0.000 1.122 196 N HN 0.646 nan 8.380 nan 0.000 0.499 197 V N 1.213 120.998 119.914 -0.215 0.000 2.459 197 V HA 0.823 4.943 4.120 -0.000 0.000 0.295 197 V C -0.178 175.837 176.094 -0.132 0.000 1.029 197 V CA -0.748 61.438 62.300 -0.189 0.000 0.874 197 V CB 1.291 32.995 31.823 -0.198 0.000 0.985 197 V HN 0.782 nan 8.190 nan 0.000 0.438 198 A N 2.944 125.695 122.820 -0.115 0.000 2.371 198 A HA 0.761 5.081 4.320 -0.000 0.000 0.311 198 A C -1.183 176.385 177.584 -0.028 0.000 1.068 198 A CA -0.498 51.500 52.037 -0.066 0.000 0.744 198 A CB 1.164 20.125 19.000 -0.064 0.000 1.239 198 A HN 0.979 nan 8.150 nan 0.000 0.435 199 H N 3.549 122.546 119.070 -0.123 0.000 2.791 199 H HA 0.462 5.018 4.556 -0.000 0.000 0.272 199 H C -2.490 172.799 175.328 -0.064 0.000 1.188 199 H CA -2.178 53.799 56.048 -0.118 0.000 1.436 199 H CB 1.405 31.103 29.762 -0.108 0.000 1.467 199 H HN 0.310 nan 8.280 nan 0.000 0.500 200 P HA -0.197 nan 4.420 nan 0.000 0.216 200 P C 1.320 178.451 177.300 -0.282 0.000 1.153 200 P CA 2.165 65.149 63.100 -0.194 0.000 0.858 200 P CB 0.207 31.831 31.700 -0.127 0.000 0.789 201 A N -0.141 122.396 122.820 -0.471 0.000 1.978 201 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 201 A C 2.135 179.558 177.584 -0.269 0.000 1.170 201 A CA 2.308 54.132 52.037 -0.355 0.000 0.636 201 A CB -1.358 17.440 19.000 -0.336 0.000 0.810 201 A HN 0.374 nan 8.150 nan 0.000 0.448 202 S N -2.293 113.187 115.700 -0.366 0.000 2.554 202 S HA 0.302 4.772 4.470 -0.000 0.000 0.226 202 S C 0.626 175.197 174.600 -0.049 0.000 0.980 202 S CA 0.869 59.018 58.200 -0.085 0.000 0.939 202 S CB -0.302 62.971 63.200 0.121 0.000 0.832 202 S HN 1.093 nan 8.310 nan 0.000 0.486 203 S N 0.916 116.560 115.700 -0.093 0.000 3.559 203 S HA -0.149 4.321 4.470 -0.000 0.000 0.369 203 S C -0.066 174.522 174.600 -0.021 0.000 0.987 203 S CA 1.026 59.195 58.200 -0.053 0.000 1.187 203 S CB -1.916 61.261 63.200 -0.038 0.000 0.914 203 S HN 0.795 nan 8.310 nan 0.000 0.480 204 T N 2.454 117.007 114.554 -0.002 0.000 2.829 204 T HA 0.547 4.897 4.350 -0.000 0.000 0.280 204 T C -0.427 174.274 174.700 0.002 0.000 0.999 204 T CA -0.616 61.495 62.100 0.018 0.000 0.983 204 T CB 1.578 70.485 68.868 0.065 0.000 0.968 204 T HN 0.300 nan 8.240 nan 0.000 0.446 205 K N 2.094 122.483 120.400 -0.019 0.000 2.397 205 K HA 0.740 5.060 4.320 -0.000 0.000 0.253 205 K C -1.329 175.240 176.600 -0.051 0.000 0.932 205 K CA -0.784 55.478 56.287 -0.041 0.000 0.795 205 K CB 2.330 34.805 32.500 -0.043 0.000 1.159 205 K HN 0.293 nan 8.250 nan 0.000 0.424 206 V N 1.560 121.429 119.914 -0.076 0.000 2.876 206 V HA 0.383 4.503 4.120 -0.000 0.000 0.312 206 V C -1.047 174.983 176.094 -0.106 0.000 1.085 206 V CA -0.992 61.257 62.300 -0.084 0.000 0.945 206 V CB 2.271 34.033 31.823 -0.101 0.000 1.017 206 V HN 0.693 nan 8.190 nan 0.000 0.428 207 D N 2.353 122.699 120.400 -0.090 0.000 2.502 207 D HA 0.574 5.214 4.640 -0.000 0.000 0.249 207 D C -0.684 175.566 176.300 -0.083 0.000 1.092 207 D CA -0.528 53.414 54.000 -0.097 0.000 0.839 207 D CB 2.286 43.049 40.800 -0.063 0.000 1.264 207 D HN 0.406 nan 8.370 nan 0.000 0.511 208 K N 1.523 121.859 120.400 -0.106 0.000 2.413 208 K HA 0.269 4.589 4.320 -0.000 0.000 0.257 208 K C -0.769 175.826 176.600 -0.008 0.000 0.946 208 K CA -0.719 55.535 56.287 -0.055 0.000 0.823 208 K CB 1.175 33.634 32.500 -0.069 0.000 1.109 208 K HN 0.125 nan 8.250 nan 0.000 0.427 209 K N 5.777 126.206 120.400 0.049 0.000 2.227 209 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 209 K C -0.425 176.277 176.600 0.169 0.000 1.041 209 K CA -0.633 55.722 56.287 0.112 0.000 0.905 209 K CB 0.526 33.090 32.500 0.106 0.000 1.068 209 K HN 0.519 nan 8.250 nan 0.000 0.470 210 I N 6.489 127.205 120.570 0.243 0.000 2.322 210 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 210 I C 0.318 176.742 176.117 0.513 0.000 1.060 210 I CA -0.448 61.027 61.300 0.293 0.000 1.309 210 I CB 0.206 38.308 38.000 0.170 0.000 1.415 210 I HN 0.352 nan 8.210 nan 0.000 0.492 211 V N 6.288 126.446 119.914 0.405 0.000 2.815 211 V HA 0.714 4.834 4.120 -0.000 0.000 0.314 211 V C -2.412 173.923 176.094 0.401 0.000 1.064 211 V CA -2.083 60.438 62.300 0.369 0.000 0.952 211 V CB 1.655 33.579 31.823 0.169 0.000 1.020 211 V HN 0.600 nan 8.190 nan 0.000 0.439 212 P HA 0.180 nan 4.420 nan 0.000 0.263 212 P C -0.677 176.714 177.300 0.151 0.000 1.195 212 P CA 0.090 63.312 63.100 0.203 0.000 0.762 212 P CB 0.491 32.139 31.700 -0.088 0.000 0.799 213 K N 0.000 120.501 120.400 0.168 0.000 2.780 213 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 213 K CA 0.000 56.352 56.287 0.108 0.000 0.838 213 K CB 0.000 32.563 32.500 0.106 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543