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 2h92_1_A DATA FIRST_RESID 3 DATA SEQUENCE AINIALDGPA AAGKSTIAKR VASELSMIYV DTGAMYRALT YKYLKLNKTE DATA SEQUENCE DFAKLVDQTT LDLTYKADKG QCVILDNEDV TDFLRNNDVT QHVSYVASKE DATA SEQUENCE PVRSFAVKKQ KELAAEKGIV MDGRDIGTVV LPDADLKVYM IASVEERAER DATA SEQUENCE RYKDNQLRGI ESNFEDLKRD IEARDQYDMN REISPLRKAD DAVTLDTTGK DATA SEQUENCE SIEEVTDEIL AMVSQI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.581 177.584 -0.005 0.000 1.274 3 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 3 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 4 I N 1.296 121.863 120.570 -0.005 0.000 2.865 4 I HA 0.581 4.751 4.170 0.000 0.000 0.302 4 I C -1.285 174.832 176.117 0.000 0.000 1.140 4 I CA -0.980 60.319 61.300 -0.001 0.000 1.021 4 I CB 2.283 40.284 38.000 0.001 0.000 1.233 4 I HN 0.696 nan 8.210 nan 0.000 0.427 5 N N 6.335 125.038 118.700 0.005 0.000 2.284 5 N HA 0.590 5.330 4.740 0.000 0.000 0.300 5 N C -1.443 174.078 175.510 0.018 0.000 1.047 5 N CA -0.673 52.383 53.050 0.010 0.000 0.821 5 N CB 2.271 40.763 38.487 0.009 0.000 1.337 5 N HN 0.374 nan 8.380 nan 0.000 0.482 6 I N 1.953 122.538 120.570 0.025 0.000 2.389 6 I HA 0.416 4.586 4.170 0.000 0.000 0.288 6 I C -0.275 175.869 176.117 0.044 0.000 0.999 6 I CA -0.719 60.599 61.300 0.031 0.000 1.129 6 I CB 1.747 39.764 38.000 0.028 0.000 1.288 6 I HN 0.466 nan 8.210 nan 0.000 0.444 7 A N 7.712 130.560 122.820 0.045 0.000 2.274 7 A HA 0.639 4.959 4.320 0.000 0.000 0.309 7 A C -0.772 176.847 177.584 0.058 0.000 1.226 7 A CA -0.370 51.700 52.037 0.056 0.000 0.853 7 A CB 0.910 19.944 19.000 0.057 0.000 1.146 7 A HN 0.605 nan 8.150 nan 0.000 0.518 8 L N 3.990 125.250 121.223 0.061 0.000 2.401 8 L HA 0.403 4.743 4.340 0.000 0.000 0.263 8 L C -1.312 175.573 176.870 0.025 0.000 1.004 8 L CA -0.140 54.724 54.840 0.040 0.000 0.881 8 L CB 0.759 42.841 42.059 0.038 0.000 1.219 8 L HN 0.688 nan 8.230 nan 0.000 0.441 9 D N 2.739 123.139 120.400 0.000 0.000 2.228 9 D HA 0.832 5.472 4.640 0.000 0.000 0.247 9 D C 0.170 176.308 176.300 -0.270 0.000 0.995 9 D CA 0.020 53.986 54.000 -0.057 0.000 0.903 9 D CB 2.855 43.684 40.800 0.049 0.000 1.205 9 D HN 0.701 nan 8.370 nan 0.000 0.459 10 G N 0.619 109.244 108.800 -0.291 0.000 2.338 10 G HA2 0.298 4.258 3.960 0.000 0.000 0.295 10 G HA3 0.298 4.258 3.960 0.000 0.000 0.295 10 G C -3.172 171.607 174.900 -0.203 0.000 1.461 10 G CA -0.827 44.039 45.100 -0.390 0.000 0.817 10 G HN 0.179 nan 8.290 nan 0.000 0.556 11 P HA 0.473 nan 4.420 nan 0.000 0.286 11 P C 0.342 177.616 177.300 -0.044 0.000 1.293 11 P CA 0.185 63.241 63.100 -0.073 0.000 0.770 11 P CB 0.696 32.366 31.700 -0.051 0.000 1.206 12 A N -0.325 122.483 122.820 -0.020 0.000 2.445 12 A HA 0.399 4.719 4.320 0.000 0.000 0.242 12 A C 1.109 178.688 177.584 -0.007 0.000 1.075 12 A CA 0.480 52.513 52.037 -0.008 0.000 0.777 12 A CB -1.437 17.562 19.000 -0.001 0.000 1.013 12 A HN 0.804 nan 8.150 nan 0.000 0.493 13 A N 0.323 123.144 122.820 0.002 0.000 2.799 13 A HA -0.005 4.315 4.320 0.000 0.000 0.287 13 A C 1.372 178.957 177.584 0.000 0.000 1.484 13 A CA 1.592 53.633 52.037 0.006 0.000 0.813 13 A CB -1.782 17.225 19.000 0.011 0.000 1.009 13 A HN 2.453 nan 8.150 nan 0.000 0.545 14 A N -1.738 121.074 122.820 -0.013 0.000 2.218 14 A HA 0.502 4.822 4.320 0.000 0.000 0.209 14 A C 2.471 180.042 177.584 -0.022 0.000 1.168 14 A CA 1.659 53.682 52.037 -0.024 0.000 0.804 14 A CB -0.517 18.450 19.000 -0.055 0.000 0.834 14 A HN 2.712 nan 8.150 nan 0.000 0.482 15 G N -0.288 108.503 108.800 -0.015 0.000 2.254 15 G HA2 -0.321 3.639 3.960 0.000 0.000 0.225 15 G HA3 -0.321 3.639 3.960 0.000 0.000 0.225 15 G C 1.121 175.998 174.900 -0.038 0.000 1.003 15 G CA 0.607 45.694 45.100 -0.022 0.000 0.622 15 G HN 0.448 nan 8.290 nan 0.000 0.507 16 K N 1.075 121.454 120.400 -0.035 0.000 2.067 16 K HA -0.345 3.975 4.320 0.000 0.000 0.226 16 K C 2.880 179.432 176.600 -0.081 0.000 1.046 16 K CA 2.989 59.254 56.287 -0.037 0.000 0.967 16 K CB -0.837 31.665 32.500 0.002 0.000 0.749 16 K HN 0.893 nan 8.250 nan 0.000 0.456 17 S N 0.551 116.234 115.700 -0.027 0.000 2.365 17 S HA -0.204 4.266 4.470 0.000 0.000 0.225 17 S C 2.172 176.587 174.600 -0.309 0.000 1.039 17 S CA 2.069 60.218 58.200 -0.084 0.000 1.033 17 S CB -0.981 62.306 63.200 0.145 0.000 0.887 17 S HN 0.302 nan 8.310 nan 0.000 0.447 18 T N 3.202 117.668 114.554 -0.147 0.000 2.580 18 T HA -0.034 4.316 4.350 0.000 0.000 0.265 18 T C 1.810 176.399 174.700 -0.185 0.000 1.063 18 T CA 1.674 63.695 62.100 -0.132 0.000 1.170 18 T CB -0.502 68.325 68.868 -0.068 0.000 0.863 18 T HN 0.272 nan 8.240 nan 0.000 0.418 19 I N 1.720 122.196 120.570 -0.156 0.000 2.151 19 I HA -0.201 3.969 4.170 0.000 0.000 0.243 19 I C 2.949 178.941 176.117 -0.209 0.000 1.080 19 I CA 1.511 62.727 61.300 -0.141 0.000 1.339 19 I CB -1.676 36.267 38.000 -0.096 0.000 1.039 19 I HN 0.218 nan 8.210 nan 0.000 0.409 20 A N 0.654 123.272 122.820 -0.338 0.000 1.978 20 A HA -0.233 4.087 4.320 0.000 0.000 0.220 20 A C 2.348 179.617 177.584 -0.525 0.000 1.170 20 A CA 1.670 53.436 52.037 -0.452 0.000 0.636 20 A CB -0.472 18.117 19.000 -0.685 0.000 0.810 20 A HN 0.423 nan 8.150 nan 0.000 0.448 21 K N -0.559 119.479 120.400 -0.603 0.000 2.001 21 K HA -0.104 4.216 4.320 0.000 0.000 0.208 21 K C 2.326 178.850 176.600 -0.128 0.000 1.048 21 K CA 1.430 57.536 56.287 -0.302 0.000 0.932 21 K CB -0.228 32.155 32.500 -0.196 0.000 0.715 21 K HN 0.417 nan 8.250 nan 0.000 0.437 22 R N 0.726 121.152 120.500 -0.123 0.000 2.082 22 R HA -0.131 4.209 4.340 0.000 0.000 0.234 22 R C 2.394 178.662 176.300 -0.054 0.000 1.136 22 R CA 1.636 57.694 56.100 -0.069 0.000 0.935 22 R CB -0.908 29.354 30.300 -0.064 0.000 0.842 22 R HN 0.001 nan 8.270 nan 0.000 0.430 23 V N 1.419 121.293 119.914 -0.067 0.000 2.282 23 V HA -0.302 3.818 4.120 0.000 0.000 0.249 23 V C 2.558 178.637 176.094 -0.025 0.000 1.057 23 V CA 2.088 64.363 62.300 -0.042 0.000 1.032 23 V CB -0.908 30.890 31.823 -0.042 0.000 0.645 23 V HN 0.477 nan 8.190 nan 0.000 0.447 24 A N -0.700 122.106 122.820 -0.023 0.000 1.908 24 A HA -0.270 4.050 4.320 0.000 0.000 0.218 24 A C 2.562 180.147 177.584 0.001 0.000 1.181 24 A CA 2.412 54.454 52.037 0.007 0.000 0.627 24 A CB -0.850 18.183 19.000 0.055 0.000 0.818 24 A HN 0.507 nan 8.150 nan 0.000 0.445 25 S N -0.338 115.359 115.700 -0.004 0.000 2.348 25 S HA -0.211 4.259 4.470 0.000 0.000 0.221 25 S C 1.889 176.485 174.600 -0.006 0.000 1.033 25 S CA 1.689 59.888 58.200 -0.002 0.000 1.010 25 S CB -0.462 62.735 63.200 -0.005 0.000 0.891 25 S HN 0.661 nan 8.310 nan 0.000 0.442 26 E N -0.040 120.154 120.200 -0.011 0.000 2.204 26 E HA -0.100 4.250 4.350 0.000 0.000 0.195 26 E C 1.040 177.635 176.600 -0.008 0.000 0.990 26 E CA 0.801 57.195 56.400 -0.009 0.000 0.821 26 E CB -0.114 29.579 29.700 -0.012 0.000 0.750 26 E HN 0.388 nan 8.360 nan 0.000 0.477 27 L N 0.103 121.322 121.223 -0.008 0.000 2.700 27 L HA 0.139 4.479 4.340 0.000 0.000 0.234 27 L C 0.254 177.119 176.870 -0.008 0.000 1.156 27 L CA 0.144 54.980 54.840 -0.007 0.000 0.946 27 L CB 0.086 42.141 42.059 -0.006 0.000 1.216 27 L HN -0.176 nan 8.230 nan 0.000 0.493 28 S N -0.152 115.543 115.700 -0.008 0.000 3.631 28 S HA -0.225 4.245 4.470 0.000 0.000 0.366 28 S C 0.367 174.956 174.600 -0.018 0.000 0.993 28 S CA 0.920 59.113 58.200 -0.012 0.000 1.167 28 S CB -1.499 61.695 63.200 -0.011 0.000 0.909 28 S HN 0.446 nan 8.310 nan 0.000 0.478 29 M N -0.012 119.578 119.600 -0.017 0.000 2.819 29 M HA 0.654 5.134 4.480 0.000 0.000 0.300 29 M C 0.039 176.316 176.300 -0.037 0.000 1.237 29 M CA -0.731 54.553 55.300 -0.026 0.000 0.813 29 M CB 1.326 33.919 32.600 -0.011 0.000 1.755 29 M HN 0.149 nan 8.290 nan 0.000 0.484 30 I N 0.619 121.147 120.570 -0.070 0.000 2.412 30 I HA 0.269 4.439 4.170 0.000 0.000 0.296 30 I C -1.327 174.776 176.117 -0.023 0.000 0.987 30 I CA -0.809 60.413 61.300 -0.130 0.000 1.180 30 I CB 1.417 39.210 38.000 -0.345 0.000 1.340 30 I HN 0.506 nan 8.210 nan 0.000 0.455 31 Y N 7.103 127.348 120.300 -0.093 0.000 2.327 31 Y HA 0.521 5.071 4.550 0.000 0.000 0.336 31 Y C -0.901 175.046 175.900 0.078 0.000 1.035 31 Y CA -0.914 57.186 58.100 0.000 0.000 1.165 31 Y CB 1.027 39.509 38.460 0.037 0.000 1.181 31 Y HN 0.205 nan 8.280 nan 0.000 0.494 32 V N 7.003 126.732 119.914 -0.307 0.000 2.378 32 V HA 0.180 4.300 4.120 0.000 0.000 0.288 32 V C -0.739 175.034 176.094 -0.534 0.000 1.016 32 V CA -0.897 61.194 62.300 -0.349 0.000 0.840 32 V CB 1.376 33.146 31.823 -0.088 0.000 0.994 32 V HN 0.743 nan 8.190 nan 0.000 0.431 33 D N 3.694 123.694 120.400 -0.667 0.000 2.411 33 D HA 0.147 4.787 4.640 0.000 0.000 0.225 33 D C 1.426 177.663 176.300 -0.104 0.000 1.156 33 D CA 0.102 53.910 54.000 -0.321 0.000 0.874 33 D CB 1.664 42.310 40.800 -0.256 0.000 1.034 33 D HN 0.658 nan 8.370 nan 0.000 0.502 34 T N 0.157 114.708 114.554 -0.006 0.000 2.951 34 T HA -0.010 4.340 4.350 0.000 0.000 0.268 34 T C 1.997 176.769 174.700 0.119 0.000 1.073 34 T CA 0.752 62.873 62.100 0.034 0.000 1.134 34 T CB -0.280 68.655 68.868 0.112 0.000 0.884 34 T HN 0.308 nan 8.240 nan 0.000 0.479 35 G N 1.529 110.419 108.800 0.151 0.000 2.442 35 G HA2 -0.024 3.936 3.960 0.000 0.000 0.219 35 G HA3 -0.024 3.936 3.960 0.000 0.000 0.219 35 G C 1.906 176.889 174.900 0.138 0.000 1.141 35 G CA 0.818 46.034 45.100 0.193 0.000 0.763 35 G HN 0.734 nan 8.290 nan 0.000 0.554 36 A N 0.572 123.425 122.820 0.054 0.000 1.940 36 A HA -0.027 4.293 4.320 0.000 0.000 0.219 36 A C 2.466 180.049 177.584 -0.002 0.000 1.176 36 A CA 1.867 53.913 52.037 0.016 0.000 0.631 36 A CB -0.349 18.627 19.000 -0.039 0.000 0.814 36 A HN 0.418 nan 8.150 nan 0.000 0.446 37 M N -2.189 117.376 119.600 -0.060 0.000 2.086 37 M HA -0.154 4.326 4.480 0.000 0.000 0.261 37 M C 2.190 178.409 176.300 -0.135 0.000 1.067 37 M CA 1.746 56.957 55.300 -0.148 0.000 1.116 37 M CB -0.607 31.810 32.600 -0.305 0.000 1.348 37 M HN 0.555 nan 8.290 nan 0.000 0.407 38 Y N -0.018 120.316 120.300 0.056 0.000 2.242 38 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 38 Y C 2.546 178.497 175.900 0.085 0.000 1.137 38 Y CA 1.222 59.360 58.100 0.064 0.000 1.181 38 Y CB -0.312 38.171 38.460 0.038 0.000 0.989 38 Y HN 0.135 nan 8.280 nan 0.000 0.527 39 R N -0.229 120.398 120.500 0.212 0.000 2.092 39 R HA -0.134 4.206 4.340 0.000 0.000 0.231 39 R C 2.524 178.941 176.300 0.195 0.000 1.119 39 R CA 1.048 57.261 56.100 0.188 0.000 0.970 39 R CB -0.509 29.877 30.300 0.144 0.000 0.864 39 R HN 0.314 nan 8.270 nan 0.000 0.440 40 A N 0.904 123.806 122.820 0.136 0.000 1.902 40 A HA -0.138 4.182 4.320 0.000 0.000 0.217 40 A C 1.934 179.650 177.584 0.219 0.000 1.181 40 A CA 1.113 53.232 52.037 0.138 0.000 0.623 40 A CB -0.346 18.687 19.000 0.055 0.000 0.818 40 A HN 0.098 nan 8.150 nan 0.000 0.443 41 L N -0.105 121.229 121.223 0.184 0.000 2.141 41 L HA -0.091 4.249 4.340 0.000 0.000 0.209 41 L C 2.596 179.619 176.870 0.255 0.000 1.094 41 L CA 2.273 57.233 54.840 0.200 0.000 0.763 41 L CB -1.465 40.699 42.059 0.175 0.000 0.908 41 L HN 0.375 nan 8.230 nan 0.000 0.437 42 T N -2.020 112.693 114.554 0.266 0.000 2.867 42 T HA -0.224 4.126 4.350 0.000 0.000 0.268 42 T C 1.737 176.643 174.700 0.343 0.000 1.057 42 T CA 1.190 63.473 62.100 0.306 0.000 1.136 42 T CB -0.352 68.676 68.868 0.268 0.000 0.874 42 T HN 0.328 nan 8.240 nan 0.000 0.466 43 Y N 2.275 122.681 120.300 0.177 0.000 2.181 43 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 43 Y C 2.397 178.353 175.900 0.094 0.000 1.146 43 Y CA 1.624 59.800 58.100 0.128 0.000 1.164 43 Y CB -0.127 38.399 38.460 0.111 0.000 0.982 43 Y HN -0.056 nan 8.280 nan 0.000 0.515 44 K N -0.135 120.401 120.400 0.226 0.000 2.057 44 K HA -0.240 4.080 4.320 0.000 0.000 0.206 44 K C 2.064 178.681 176.600 0.028 0.000 1.050 44 K CA 1.875 58.219 56.287 0.094 0.000 0.935 44 K CB -1.255 31.333 32.500 0.147 0.000 0.715 44 K HN 0.536 nan 8.250 nan 0.000 0.439 45 Y N 0.828 121.117 120.300 -0.019 0.000 2.128 45 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 45 Y C 1.573 177.398 175.900 -0.125 0.000 1.154 45 Y CA 1.974 60.045 58.100 -0.047 0.000 1.149 45 Y CB -0.305 38.205 38.460 0.084 0.000 0.976 45 Y HN 0.043 nan 8.280 nan 0.000 0.505 46 L N 0.537 121.629 121.223 -0.217 0.000 2.046 46 L HA -0.220 4.120 4.340 0.000 0.000 0.208 46 L C 2.695 179.346 176.870 -0.366 0.000 1.077 46 L CA 1.935 56.539 54.840 -0.393 0.000 0.747 46 L CB -0.663 41.246 42.059 -0.250 0.000 0.896 46 L HN 0.188 nan 8.230 nan 0.000 0.432 47 K N 0.988 121.175 120.400 -0.355 0.000 2.103 47 K HA -0.157 4.163 4.320 0.000 0.000 0.207 47 K C 1.545 178.003 176.600 -0.237 0.000 1.048 47 K CA 1.227 57.324 56.287 -0.317 0.000 0.930 47 K CB -0.051 32.249 32.500 -0.332 0.000 0.716 47 K HN 0.309 nan 8.250 nan 0.000 0.444 48 L N 2.155 123.238 121.223 -0.233 0.000 2.779 48 L HA 0.075 4.415 4.340 0.000 0.000 0.239 48 L C -0.355 176.361 176.870 -0.256 0.000 1.245 48 L CA -0.248 54.469 54.840 -0.205 0.000 1.064 48 L CB -0.499 41.462 42.059 -0.164 0.000 1.350 48 L HN 0.273 nan 8.230 nan 0.000 0.455 49 N N 1.585 120.111 118.700 -0.290 0.000 2.740 49 N HA -0.204 4.536 4.740 0.000 0.000 0.248 49 N C -0.229 175.044 175.510 -0.394 0.000 1.062 49 N CA 0.729 53.605 53.050 -0.290 0.000 0.704 49 N CB -0.860 37.511 38.487 -0.192 0.000 0.968 49 N HN 0.468 nan 8.380 nan 0.000 0.547 50 K N -1.905 118.071 120.400 -0.706 0.000 3.278 50 K HA -0.228 4.092 4.320 0.000 0.000 0.270 50 K C 0.326 176.643 176.600 -0.471 0.000 0.955 50 K CA 1.182 56.754 56.287 -1.191 0.000 0.723 50 K CB -1.847 30.178 32.500 -0.792 0.000 1.382 50 K HN 0.513 nan 8.250 nan 0.000 0.461 51 T N 0.233 114.583 114.554 -0.340 0.000 2.946 51 T HA -0.032 4.318 4.350 0.000 0.000 0.311 51 T C 1.206 175.778 174.700 -0.214 0.000 1.063 51 T CA 0.118 62.097 62.100 -0.203 0.000 1.139 51 T CB 0.602 69.335 68.868 -0.226 0.000 0.994 51 T HN 0.248 nan 8.240 nan 0.000 0.547 52 E N 2.017 122.130 120.200 -0.145 0.000 2.474 52 E HA 0.051 4.401 4.350 0.000 0.000 0.195 52 E C -0.011 176.473 176.600 -0.193 0.000 1.039 52 E CA 0.088 56.448 56.400 -0.066 0.000 0.881 52 E CB 0.252 30.035 29.700 0.140 0.000 0.970 52 E HN 0.613 nan 8.360 nan 0.000 0.486 53 D N 0.023 120.257 120.400 -0.277 0.000 2.563 53 D HA 0.059 4.699 4.640 0.000 0.000 0.222 53 D C 0.437 176.589 176.300 -0.247 0.000 1.145 53 D CA -0.359 53.547 54.000 -0.158 0.000 1.001 53 D CB -0.511 40.231 40.800 -0.096 0.000 1.049 53 D HN -0.110 nan 8.370 nan 0.000 0.515 54 F N 1.386 121.345 119.950 0.016 0.000 2.293 54 F HA -0.034 4.493 4.527 0.000 0.000 0.300 54 F C 2.458 178.234 175.800 -0.039 0.000 1.086 54 F CA 0.723 58.716 58.000 -0.012 0.000 1.375 54 F CB -0.296 38.681 39.000 -0.038 0.000 1.045 54 F HN 0.404 nan 8.300 nan 0.000 0.516 55 A N 0.045 122.930 122.820 0.108 0.000 1.877 55 A HA -0.208 4.112 4.320 0.000 0.000 0.216 55 A C 2.326 179.898 177.584 -0.020 0.000 1.186 55 A CA 1.658 53.719 52.037 0.040 0.000 0.620 55 A CB -0.626 18.398 19.000 0.039 0.000 0.822 55 A HN 0.278 nan 8.150 nan 0.000 0.443 56 K N -0.411 119.969 120.400 -0.034 0.000 2.057 56 K HA -0.074 4.246 4.320 0.000 0.000 0.206 56 K C 2.035 178.585 176.600 -0.085 0.000 1.050 56 K CA 1.334 57.587 56.287 -0.057 0.000 0.935 56 K CB -0.308 32.157 32.500 -0.058 0.000 0.715 56 K HN 0.512 nan 8.250 nan 0.000 0.439 57 L N 0.923 122.089 121.223 -0.095 0.000 2.012 57 L HA -0.197 4.143 4.340 0.000 0.000 0.210 57 L C 2.091 178.873 176.870 -0.148 0.000 1.073 57 L CA 1.288 56.068 54.840 -0.100 0.000 0.748 57 L CB -0.236 41.774 42.059 -0.081 0.000 0.891 57 L HN -0.038 nan 8.230 nan 0.000 0.431 58 V N 0.045 119.842 119.914 -0.195 0.000 2.427 58 V HA -0.269 3.851 4.120 0.000 0.000 0.248 58 V C 2.241 178.064 176.094 -0.451 0.000 1.051 58 V CA 1.961 63.981 62.300 -0.467 0.000 1.048 58 V CB -0.691 30.859 31.823 -0.455 0.000 0.666 58 V HN 0.516 nan 8.190 nan 0.000 0.456 59 D N 0.075 120.342 120.400 -0.221 0.000 2.104 59 D HA -0.169 4.471 4.640 0.000 0.000 0.194 59 D C 1.824 178.061 176.300 -0.105 0.000 0.994 59 D CA 1.286 55.209 54.000 -0.128 0.000 0.830 59 D CB -0.106 40.654 40.800 -0.067 0.000 0.959 59 D HN 0.540 nan 8.370 nan 0.000 0.452 60 Q N -0.040 119.698 119.800 -0.103 0.000 2.244 60 Q HA 0.142 4.482 4.340 0.000 0.000 0.239 60 Q C -0.443 175.517 176.000 -0.066 0.000 0.890 60 Q CA 0.169 55.932 55.803 -0.067 0.000 0.964 60 Q CB 0.733 29.437 28.738 -0.056 0.000 1.076 60 Q HN -0.049 nan 8.270 nan 0.000 0.447 61 T N 0.809 115.303 114.554 -0.100 0.000 2.912 61 T HA 0.384 4.734 4.350 0.000 0.000 0.299 61 T C -0.377 174.346 174.700 0.039 0.000 1.052 61 T CA -0.692 61.373 62.100 -0.057 0.000 0.996 61 T CB 1.902 70.699 68.868 -0.117 0.000 1.070 61 T HN 0.206 nan 8.240 nan 0.000 0.465 62 T N 1.159 115.773 114.554 0.101 0.000 2.856 62 T HA 0.817 5.167 4.350 0.000 0.000 0.283 62 T C -0.801 174.000 174.700 0.168 0.000 1.008 62 T CA -0.911 61.287 62.100 0.163 0.000 0.997 62 T CB 1.230 70.153 68.868 0.091 0.000 0.992 62 T HN 0.497 nan 8.240 nan 0.000 0.454 63 L N 2.282 123.617 121.223 0.187 0.000 2.516 63 L HA 0.521 4.861 4.340 0.000 0.000 0.267 63 L C -1.828 175.045 176.870 0.005 0.000 0.957 63 L CA -0.584 54.320 54.840 0.107 0.000 0.860 63 L CB 1.917 44.095 42.059 0.198 0.000 1.265 63 L HN 0.801 nan 8.230 nan 0.000 0.403 64 D N 4.395 124.781 120.400 -0.022 0.000 2.738 64 D HA 0.461 5.101 4.640 0.000 0.000 0.237 64 D C -1.047 175.201 176.300 -0.087 0.000 1.123 64 D CA -0.395 53.574 54.000 -0.052 0.000 0.856 64 D CB 3.206 43.987 40.800 -0.032 0.000 1.552 64 D HN 0.158 nan 8.370 nan 0.000 0.480 65 L N 1.565 122.727 121.223 -0.102 0.000 2.295 65 L HA 0.491 4.831 4.340 0.000 0.000 0.285 65 L C 0.694 177.427 176.870 -0.228 0.000 1.035 65 L CA -0.209 54.513 54.840 -0.198 0.000 0.806 65 L CB 1.336 43.309 42.059 -0.143 0.000 1.214 65 L HN 0.509 nan 8.230 nan 0.000 0.426 66 T N -0.370 113.916 114.554 -0.446 0.000 2.901 66 T HA 0.746 5.096 4.350 0.000 0.000 0.293 66 T C -1.042 173.221 174.700 -0.729 0.000 1.084 66 T CA -0.714 61.192 62.100 -0.323 0.000 1.008 66 T CB 1.511 70.299 68.868 -0.132 0.000 1.170 66 T HN 0.158 nan 8.240 nan 0.000 0.509 67 Y N 0.072 120.357 120.300 -0.026 0.000 2.425 67 Y HA 0.610 5.160 4.550 0.000 0.000 0.344 67 Y C 0.758 176.652 175.900 -0.009 0.000 0.969 67 Y CA -1.221 56.868 58.100 -0.019 0.000 1.052 67 Y CB 1.976 40.426 38.460 -0.016 0.000 1.215 67 Y HN 0.643 nan 8.280 nan 0.000 0.451 68 K N 0.676 121.130 120.400 0.091 0.000 2.731 68 K HA 0.554 4.874 4.320 0.000 0.000 0.284 68 K C 1.138 177.780 176.600 0.070 0.000 1.027 68 K CA 0.131 56.452 56.287 0.057 0.000 1.040 68 K CB 0.218 32.733 32.500 0.025 0.000 1.334 68 K HN 0.760 nan 8.250 nan 0.000 0.498 69 A N 1.362 124.209 122.820 0.045 0.000 1.855 69 A HA -0.177 4.143 4.320 0.000 0.000 0.215 69 A C 1.479 179.089 177.584 0.043 0.000 1.191 69 A CA 2.282 54.341 52.037 0.038 0.000 0.613 69 A CB -1.068 17.947 19.000 0.025 0.000 0.829 69 A HN 0.861 nan 8.150 nan 0.000 0.442 70 D N -1.571 118.855 120.400 0.043 0.000 2.371 70 D HA -0.006 4.634 4.640 0.000 0.000 0.234 70 D C 0.425 176.768 176.300 0.072 0.000 1.049 70 D CA 0.574 54.602 54.000 0.046 0.000 0.907 70 D CB -0.012 40.811 40.800 0.037 0.000 0.891 70 D HN 0.230 nan 8.370 nan 0.000 0.531 71 K N -1.542 118.915 120.400 0.095 0.000 3.407 71 K HA -0.111 4.209 4.320 0.000 0.000 0.312 71 K C 0.744 177.483 176.600 0.231 0.000 1.302 71 K CA 0.906 57.282 56.287 0.149 0.000 0.931 71 K CB -2.377 30.180 32.500 0.095 0.000 1.257 71 K HN 0.477 nan 8.250 nan 0.000 0.454 72 G N 1.394 110.287 108.800 0.156 0.000 2.441 72 G HA2 0.166 4.126 3.960 0.000 0.000 0.243 72 G HA3 0.166 4.126 3.960 0.000 0.000 0.243 72 G C -0.102 174.844 174.900 0.077 0.000 1.281 72 G CA -0.240 44.940 45.100 0.133 0.000 0.854 72 G HN 0.246 nan 8.290 nan 0.000 0.560 73 Q N 0.203 120.007 119.800 0.007 0.000 2.288 73 Q HA 0.336 4.676 4.340 0.000 0.000 0.254 73 Q C -0.801 175.020 176.000 -0.298 0.000 0.932 73 Q CA -0.326 55.270 55.803 -0.345 0.000 0.902 73 Q CB 0.687 29.238 28.738 -0.310 0.000 1.203 73 Q HN 0.476 nan 8.270 nan 0.000 0.415 74 C N 3.504 122.560 119.300 -0.407 0.000 2.417 74 C HA 0.551 5.011 4.460 0.000 0.000 0.324 74 C C -0.531 174.312 174.990 -0.246 0.000 1.240 74 C CA -0.750 58.120 59.018 -0.247 0.000 1.632 74 C CB 1.323 28.952 27.740 -0.184 0.000 2.241 74 C HN 0.633 nan 8.230 nan 0.000 0.499 75 V N 5.707 125.524 119.914 -0.162 0.000 2.347 75 V HA 0.400 4.520 4.120 0.000 0.000 0.280 75 V C -0.244 175.798 176.094 -0.087 0.000 1.021 75 V CA -0.250 61.973 62.300 -0.129 0.000 0.847 75 V CB 1.052 32.814 31.823 -0.101 0.000 0.990 75 V HN 0.617 nan 8.190 nan 0.000 0.444 76 I N 6.438 126.964 120.570 -0.073 0.000 2.306 76 I HA 0.365 4.535 4.170 0.000 0.000 0.288 76 I C -0.331 175.779 176.117 -0.012 0.000 1.036 76 I CA -0.492 60.783 61.300 -0.040 0.000 1.221 76 I CB 1.178 39.157 38.000 -0.035 0.000 1.385 76 I HN 0.432 nan 8.210 nan 0.000 0.472 77 L N 7.049 128.270 121.223 -0.003 0.000 2.287 77 L HA 0.469 4.809 4.340 0.000 0.000 0.287 77 L C 0.116 177.011 176.870 0.042 0.000 1.022 77 L CA 0.332 55.193 54.840 0.034 0.000 0.814 77 L CB 0.495 42.579 42.059 0.042 0.000 1.217 77 L HN 0.484 nan 8.230 nan 0.000 0.420 78 D N 4.527 124.958 120.400 0.051 0.000 2.686 78 D HA -0.264 4.376 4.640 0.000 0.000 0.235 78 D C 0.187 176.502 176.300 0.026 0.000 1.160 78 D CA 1.124 55.148 54.000 0.040 0.000 0.645 78 D CB -0.760 40.066 40.800 0.044 0.000 1.039 78 D HN 0.882 nan 8.370 nan 0.000 0.423 79 N N -1.009 117.703 118.700 0.020 0.000 2.828 79 N HA -0.228 4.513 4.740 0.000 0.000 0.248 79 N C -0.018 175.495 175.510 0.005 0.000 1.044 79 N CA 1.510 54.566 53.050 0.010 0.000 0.851 79 N CB -0.534 37.959 38.487 0.010 0.000 1.136 79 N HN 0.692 nan 8.380 nan 0.000 0.572 80 E N 0.781 120.983 120.200 0.004 0.000 2.238 80 E HA 0.183 4.533 4.350 0.000 0.000 0.267 80 E C -1.256 175.337 176.600 -0.012 0.000 0.887 80 E CA -0.553 55.846 56.400 -0.003 0.000 0.769 80 E CB 1.239 30.936 29.700 -0.006 0.000 1.187 80 E HN -0.004 nan 8.360 nan 0.000 0.416 81 D N 3.846 124.246 120.400 0.001 0.000 2.374 81 D HA 0.050 4.690 4.640 0.000 0.000 0.240 81 D C 0.539 176.864 176.300 0.042 0.000 1.229 81 D CA -0.191 53.810 54.000 0.001 0.000 0.895 81 D CB 0.972 41.776 40.800 0.007 0.000 1.046 81 D HN 0.254 nan 8.370 nan 0.000 0.498 82 V N 1.395 121.302 119.914 -0.011 0.000 3.444 82 V HA 0.090 4.210 4.120 0.000 0.000 0.308 82 V C 1.704 177.803 176.094 0.008 0.000 1.371 82 V CA -0.035 62.274 62.300 0.015 0.000 1.141 82 V CB -0.380 31.253 31.823 -0.317 0.000 1.037 82 V HN 0.362 nan 8.190 nan 0.000 0.433 83 T N 0.669 115.194 114.554 -0.048 0.000 2.680 83 T HA -0.274 4.076 4.350 0.000 0.000 0.268 83 T C 1.485 176.081 174.700 -0.174 0.000 1.033 83 T CA 2.515 64.553 62.100 -0.104 0.000 1.152 83 T CB -0.408 68.396 68.868 -0.107 0.000 0.859 83 T HN 0.634 nan 8.240 nan 0.000 0.452 84 D N -0.260 119.936 120.400 -0.341 0.000 2.328 84 D HA 0.055 4.695 4.640 0.000 0.000 0.226 84 D C -0.010 175.776 176.300 -0.856 0.000 1.066 84 D CA 0.099 53.741 54.000 -0.597 0.000 0.861 84 D CB -0.009 40.360 40.800 -0.718 0.000 0.912 84 D HN 0.410 nan 8.370 nan 0.000 0.521 85 F N -0.095 119.806 119.950 -0.082 0.000 2.805 85 F HA 0.273 4.800 4.527 0.000 0.000 0.317 85 F C 1.402 177.202 175.800 0.001 0.000 1.146 85 F CA -0.202 57.771 58.000 -0.044 0.000 1.265 85 F CB 0.446 39.385 39.000 -0.102 0.000 0.992 85 F HN -0.161 nan 8.300 nan 0.000 0.511 86 L N 0.987 122.247 121.223 0.062 0.000 2.693 86 L HA 0.330 4.670 4.340 0.000 0.000 0.235 86 L C 0.721 177.648 176.870 0.094 0.000 1.127 86 L CA -0.008 54.890 54.840 0.098 0.000 0.914 86 L CB -0.148 41.940 42.059 0.049 0.000 1.193 86 L HN 0.098 nan 8.230 nan 0.000 0.502 87 R N -1.647 118.894 120.500 0.068 0.000 2.766 87 R HA 0.307 4.647 4.340 0.000 0.000 0.270 87 R C -0.681 175.650 176.300 0.052 0.000 1.035 87 R CA -0.806 55.329 56.100 0.058 0.000 0.911 87 R CB 0.408 30.727 30.300 0.031 0.000 1.243 87 R HN -0.042 nan 8.270 nan 0.000 0.460 88 N N 0.028 118.753 118.700 0.043 0.000 2.721 88 N HA -0.269 4.471 4.740 0.000 0.000 0.249 88 N C -1.085 174.458 175.510 0.056 0.000 1.072 88 N CA 1.692 54.763 53.050 0.035 0.000 0.710 88 N CB -1.245 37.252 38.487 0.016 0.000 0.993 88 N HN 0.869 nan 8.380 nan 0.000 0.547 89 N N -3.312 115.435 118.700 0.078 0.000 3.449 89 N HA 0.252 4.992 4.740 0.000 0.000 0.312 89 N C -0.795 174.784 175.510 0.115 0.000 1.582 89 N CA -0.890 52.220 53.050 0.100 0.000 0.850 89 N CB 0.510 39.079 38.487 0.136 0.000 1.822 89 N HN -0.309 nan 8.380 nan 0.000 0.577 90 D N 0.159 120.643 120.400 0.140 0.000 2.263 90 D HA -0.042 4.598 4.640 0.000 0.000 0.208 90 D C 1.856 178.317 176.300 0.268 0.000 0.971 90 D CA 0.677 54.791 54.000 0.190 0.000 0.867 90 D CB -0.100 40.821 40.800 0.202 0.000 0.929 90 D HN 0.303 nan 8.370 nan 0.000 0.492 91 V N 0.802 120.856 119.914 0.233 0.000 2.343 91 V HA -0.254 3.866 4.120 0.000 0.000 0.247 91 V C 2.453 178.667 176.094 0.201 0.000 1.051 91 V CA 1.902 64.354 62.300 0.254 0.000 1.036 91 V CB -0.836 31.136 31.823 0.249 0.000 0.654 91 V HN 0.236 nan 8.190 nan 0.000 0.451 92 T N -0.456 114.179 114.554 0.135 0.000 2.759 92 T HA -0.227 4.123 4.350 0.000 0.000 0.269 92 T C 1.830 176.550 174.700 0.034 0.000 1.042 92 T CA 1.349 63.495 62.100 0.078 0.000 1.140 92 T CB -0.281 68.618 68.868 0.053 0.000 0.864 92 T HN 0.456 nan 8.240 nan 0.000 0.455 93 Q N 0.206 120.009 119.800 0.005 0.000 2.436 93 Q HA 0.000 4.340 4.340 0.000 0.000 0.209 93 Q C 1.366 177.201 176.000 -0.274 0.000 0.965 93 Q CA 0.995 56.708 55.803 -0.151 0.000 0.910 93 Q CB -0.074 28.524 28.738 -0.233 0.000 0.980 93 Q HN 0.703 nan 8.270 nan 0.000 0.491 94 H N -1.319 117.791 119.070 0.067 0.000 3.241 94 H HA 0.160 4.716 4.556 0.000 0.000 0.260 94 H C 1.846 177.211 175.328 0.061 0.000 1.084 94 H CA 0.006 56.115 56.048 0.102 0.000 1.203 94 H CB 0.638 30.555 29.762 0.258 0.000 1.524 94 H HN -0.010 nan 8.280 nan 0.000 0.521 95 V N 0.880 120.884 119.914 0.150 0.000 2.332 95 V HA -0.249 3.871 4.120 0.000 0.000 0.248 95 V C 2.086 178.173 176.094 -0.011 0.000 1.055 95 V CA 2.115 64.471 62.300 0.093 0.000 1.038 95 V CB -0.287 31.603 31.823 0.111 0.000 0.651 95 V HN 0.265 nan 8.190 nan 0.000 0.450 96 S N -1.109 114.549 115.700 -0.070 0.000 2.370 96 S HA -0.229 4.241 4.470 0.000 0.000 0.226 96 S C 1.717 176.185 174.600 -0.220 0.000 1.033 96 S CA 2.060 60.174 58.200 -0.144 0.000 1.011 96 S CB -0.532 62.537 63.200 -0.218 0.000 0.852 96 S HN 0.832 nan 8.310 nan 0.000 0.457 97 Y N 2.322 122.373 120.300 -0.414 0.000 2.114 97 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 97 Y C 2.250 177.977 175.900 -0.289 0.000 1.143 97 Y CA 1.131 59.015 58.100 -0.361 0.000 1.135 97 Y CB -0.744 37.558 38.460 -0.263 0.000 0.980 97 Y HN 0.021 nan 8.280 nan 0.000 0.499 98 V N 0.551 120.235 119.914 -0.383 0.000 2.343 98 V HA -0.316 3.804 4.120 0.000 0.000 0.247 98 V C 2.608 178.471 176.094 -0.385 0.000 1.051 98 V CA 1.863 63.853 62.300 -0.517 0.000 1.036 98 V CB -1.577 30.108 31.823 -0.229 0.000 0.654 98 V HN 0.564 nan 8.190 nan 0.000 0.451 99 A N 0.397 123.084 122.820 -0.222 0.000 2.172 99 A HA -0.118 4.202 4.320 0.000 0.000 0.216 99 A C 2.379 179.798 177.584 -0.274 0.000 1.154 99 A CA 1.574 53.462 52.037 -0.249 0.000 0.701 99 A CB -0.478 18.246 19.000 -0.460 0.000 0.789 99 A HN 0.689 nan 8.150 nan 0.000 0.465 100 S N -1.149 114.389 115.700 -0.270 0.000 2.527 100 S HA 0.130 4.601 4.470 0.000 0.000 0.222 100 S C 0.581 175.015 174.600 -0.277 0.000 0.985 100 S CA 0.039 58.121 58.200 -0.197 0.000 0.921 100 S CB -0.113 63.066 63.200 -0.035 0.000 0.772 100 S HN 0.298 nan 8.310 nan 0.000 0.529 101 K N 2.335 122.470 120.400 -0.442 0.000 2.276 101 K HA 0.324 4.644 4.320 0.000 0.000 0.283 101 K C 0.933 177.409 176.600 -0.208 0.000 1.044 101 K CA -0.182 55.831 56.287 -0.455 0.000 0.944 101 K CB 0.850 32.762 32.500 -0.980 0.000 1.012 101 K HN 0.246 nan 8.250 nan 0.000 0.472 102 E N 3.773 123.900 120.200 -0.121 0.000 2.065 102 E HA -0.211 4.139 4.350 0.000 0.000 0.201 102 E C -0.943 175.668 176.600 0.019 0.000 1.016 102 E CA 1.692 58.072 56.400 -0.032 0.000 0.818 102 E CB -0.313 29.378 29.700 -0.015 0.000 0.749 102 E HN 0.473 nan 8.360 nan 0.000 0.453 103 P HA -0.142 nan 4.420 nan 0.000 0.218 103 P C 1.317 178.684 177.300 0.111 0.000 1.148 103 P CA 0.963 64.110 63.100 0.077 0.000 0.822 103 P CB 0.102 31.858 31.700 0.094 0.000 0.784 104 V N 0.087 120.055 119.914 0.089 0.000 2.270 104 V HA -0.214 3.906 4.120 0.000 0.000 0.245 104 V C 2.465 178.706 176.094 0.245 0.000 1.043 104 V CA 1.761 64.154 62.300 0.156 0.000 1.014 104 V CB -0.919 30.959 31.823 0.091 0.000 0.645 104 V HN 0.073 nan 8.190 nan 0.000 0.447 105 R N 0.090 120.719 120.500 0.215 0.000 2.092 105 R HA -0.104 4.236 4.340 0.000 0.000 0.231 105 R C 2.517 178.924 176.300 0.179 0.000 1.119 105 R CA 1.612 57.869 56.100 0.262 0.000 0.970 105 R CB -0.547 29.839 30.300 0.144 0.000 0.864 105 R HN 0.480 nan 8.270 nan 0.000 0.440 106 S N 1.018 116.805 115.700 0.144 0.000 2.356 106 S HA -0.145 4.325 4.470 0.000 0.000 0.223 106 S C 1.553 176.244 174.600 0.152 0.000 1.032 106 S CA 1.148 59.422 58.200 0.123 0.000 1.005 106 S CB -0.347 62.920 63.200 0.112 0.000 0.867 106 S HN 0.249 nan 8.310 nan 0.000 0.449 107 F N 2.587 122.550 119.950 0.021 0.000 2.075 107 F HA -0.096 4.431 4.527 0.000 0.000 0.297 107 F C 2.391 178.171 175.800 -0.034 0.000 1.113 107 F CA 1.046 59.046 58.000 -0.000 0.000 1.218 107 F CB -0.874 38.129 39.000 0.005 0.000 0.984 107 F HN 0.170 nan 8.300 nan 0.000 0.472 108 A N -0.393 122.433 122.820 0.010 0.000 1.898 108 A HA -0.102 4.218 4.320 0.000 0.000 0.216 108 A C 2.335 179.827 177.584 -0.154 0.000 1.181 108 A CA 1.854 53.766 52.037 -0.209 0.000 0.620 108 A CB -1.361 17.383 19.000 -0.427 0.000 0.819 108 A HN 0.257 nan 8.150 nan 0.000 0.442 109 V N 0.211 120.109 119.914 -0.026 0.000 2.295 109 V HA -0.257 3.863 4.120 0.000 0.000 0.246 109 V C 2.552 178.617 176.094 -0.048 0.000 1.049 109 V CA 2.397 64.696 62.300 -0.002 0.000 1.024 109 V CB -0.653 31.200 31.823 0.050 0.000 0.648 109 V HN 0.421 nan 8.190 nan 0.000 0.447 110 K N 0.537 120.897 120.400 -0.066 0.000 2.063 110 K HA -0.149 4.171 4.320 0.000 0.000 0.208 110 K C 2.042 178.566 176.600 -0.127 0.000 1.048 110 K CA 1.398 57.637 56.287 -0.080 0.000 0.928 110 K CB -0.463 31.995 32.500 -0.069 0.000 0.713 110 K HN 0.423 nan 8.250 nan 0.000 0.442 111 K N 0.488 120.759 120.400 -0.215 0.000 2.097 111 K HA -0.118 4.202 4.320 0.000 0.000 0.205 111 K C 2.235 178.754 176.600 -0.135 0.000 1.050 111 K CA 1.298 57.453 56.287 -0.221 0.000 0.938 111 K CB -0.053 32.240 32.500 -0.345 0.000 0.718 111 K HN 0.251 nan 8.250 nan 0.000 0.442 112 Q N 0.711 120.442 119.800 -0.114 0.000 2.119 112 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 112 Q C 1.859 177.833 176.000 -0.042 0.000 0.972 112 Q CA 1.314 57.077 55.803 -0.067 0.000 0.847 112 Q CB 0.036 28.747 28.738 -0.044 0.000 0.903 112 Q HN 0.215 nan 8.270 nan 0.000 0.433 113 K N 0.710 121.087 120.400 -0.039 0.000 2.057 113 K HA -0.133 4.188 4.320 0.000 0.000 0.206 113 K C 1.983 178.565 176.600 -0.031 0.000 1.050 113 K CA 0.922 57.193 56.287 -0.026 0.000 0.935 113 K CB 0.028 32.516 32.500 -0.019 0.000 0.715 113 K HN 0.199 nan 8.250 nan 0.000 0.439 114 E N 0.639 120.813 120.200 -0.044 0.000 2.085 114 E HA -0.211 4.139 4.350 0.000 0.000 0.194 114 E C 1.903 178.482 176.600 -0.035 0.000 0.994 114 E CA 0.947 57.323 56.400 -0.040 0.000 0.801 114 E CB 0.001 29.669 29.700 -0.054 0.000 0.743 114 E HN 0.078 nan 8.360 nan 0.000 0.453 115 L N -0.014 121.186 121.223 -0.038 0.000 2.191 115 L HA -0.108 4.232 4.340 0.000 0.000 0.212 115 L C 1.870 178.720 176.870 -0.034 0.000 1.103 115 L CA 1.547 56.369 54.840 -0.031 0.000 0.769 115 L CB -0.263 41.782 42.059 -0.024 0.000 0.908 115 L HN 0.015 nan 8.230 nan 0.000 0.438 116 A N -2.166 120.637 122.820 -0.028 0.000 2.430 116 A HA 0.472 4.792 4.320 0.000 0.000 0.243 116 A C 2.201 179.774 177.584 -0.019 0.000 1.254 116 A CA 0.576 52.599 52.037 -0.023 0.000 0.914 116 A CB -0.398 18.594 19.000 -0.014 0.000 0.998 116 A HN 0.270 nan 8.150 nan 0.000 0.515 117 A N 0.419 123.227 122.820 -0.020 0.000 1.948 117 A HA -0.188 4.132 4.320 0.000 0.000 0.220 117 A C 1.655 179.230 177.584 -0.015 0.000 1.177 117 A CA 1.862 53.889 52.037 -0.016 0.000 0.636 117 A CB -0.261 18.729 19.000 -0.016 0.000 0.815 117 A HN 0.508 nan 8.150 nan 0.000 0.449 118 E N -0.505 119.684 120.200 -0.019 0.000 2.437 118 E HA 0.107 4.457 4.350 0.000 0.000 0.189 118 E C -0.258 176.331 176.600 -0.019 0.000 1.054 118 E CA -0.207 56.182 56.400 -0.018 0.000 0.874 118 E CB -0.025 29.662 29.700 -0.021 0.000 1.011 118 E HN 0.368 nan 8.360 nan 0.000 0.474 119 K N -2.470 117.919 120.400 -0.018 0.000 1.550 119 K HA -0.251 4.069 4.320 0.000 0.000 0.655 119 K C 0.796 177.381 176.600 -0.024 0.000 1.846 119 K CA 1.049 57.327 56.287 -0.016 0.000 1.076 119 K CB -1.548 30.945 32.500 -0.011 0.000 1.876 119 K HN 0.481 nan 8.250 nan 0.000 0.594 120 G N -0.710 108.078 108.800 -0.020 0.000 2.143 120 G HA2 -0.222 3.738 3.960 0.000 0.000 0.249 120 G HA3 -0.222 3.738 3.960 0.000 0.000 0.249 120 G C -0.100 174.780 174.900 -0.032 0.000 0.981 120 G CA 0.329 45.413 45.100 -0.027 0.000 0.665 120 G HN 0.301 nan 8.290 nan 0.000 0.528 121 I N 0.819 121.376 120.570 -0.022 0.000 2.441 121 I HA 0.493 4.663 4.170 0.000 0.000 0.295 121 I C 0.363 176.494 176.117 0.022 0.000 0.994 121 I CA -1.208 60.082 61.300 -0.015 0.000 1.144 121 I CB 1.776 39.761 38.000 -0.024 0.000 1.314 121 I HN -0.135 nan 8.210 nan 0.000 0.445 122 V N 6.913 126.864 119.914 0.060 0.000 2.277 122 V HA 0.350 4.470 4.120 0.000 0.000 0.269 122 V C 0.165 176.369 176.094 0.183 0.000 1.036 122 V CA -0.403 61.960 62.300 0.105 0.000 0.821 122 V CB 1.117 33.008 31.823 0.112 0.000 1.052 122 V HN 0.672 nan 8.190 nan 0.000 0.462 123 M N 5.496 125.170 119.600 0.124 0.000 2.180 123 M HA 0.465 4.945 4.480 0.000 0.000 0.350 123 M C -0.637 175.750 176.300 0.145 0.000 1.125 123 M CA -0.537 54.836 55.300 0.122 0.000 1.031 123 M CB 1.144 33.779 32.600 0.059 0.000 1.623 123 M HN 0.762 nan 8.290 nan 0.000 0.451 124 D N 3.298 123.821 120.400 0.206 0.000 2.326 124 D HA 0.904 5.544 4.640 0.000 0.000 0.248 124 D C -0.119 176.257 176.300 0.127 0.000 1.001 124 D CA -0.277 53.825 54.000 0.170 0.000 0.961 124 D CB 1.847 42.785 40.800 0.230 0.000 1.183 124 D HN 0.788 nan 8.370 nan 0.000 0.502 125 G N -0.229 108.626 108.800 0.092 0.000 2.455 125 G HA2 0.089 4.049 3.960 0.000 0.000 0.223 125 G HA3 0.089 4.049 3.960 0.000 0.000 0.223 125 G C -0.045 174.883 174.900 0.046 0.000 1.226 125 G CA -0.488 44.665 45.100 0.088 0.000 0.948 125 G HN 0.372 nan 8.290 nan 0.000 0.478 126 R N -0.033 120.493 120.500 0.044 0.000 2.383 126 R HA 0.211 4.551 4.340 0.000 0.000 0.205 126 R C 0.463 176.796 176.300 0.055 0.000 0.875 126 R CA 1.324 57.439 56.100 0.024 0.000 1.039 126 R CB 0.404 30.697 30.300 -0.012 0.000 1.267 126 R HN 0.640 nan 8.270 nan 0.000 0.635 127 D N 0.315 120.748 120.400 0.056 0.000 2.696 127 D HA 0.075 4.715 4.640 0.000 0.000 0.269 127 D C 1.155 177.495 176.300 0.068 0.000 1.319 127 D CA -0.185 53.851 54.000 0.060 0.000 0.826 127 D CB 0.196 41.020 40.800 0.041 0.000 1.086 127 D HN -0.094 nan 8.370 nan 0.000 0.481 128 I N 1.132 121.746 120.570 0.074 0.000 2.193 128 I HA -0.013 4.157 4.170 0.000 0.000 0.240 128 I C 2.502 178.655 176.117 0.061 0.000 1.084 128 I CA 1.460 62.800 61.300 0.068 0.000 1.365 128 I CB -1.439 36.604 38.000 0.071 0.000 1.064 128 I HN 0.241 nan 8.210 nan 0.000 0.410 129 G N 0.371 109.215 108.800 0.072 0.000 2.534 129 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 129 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 129 G C 1.645 176.575 174.900 0.049 0.000 1.128 129 G CA 1.343 46.481 45.100 0.063 0.000 0.784 129 G HN 0.514 nan 8.290 nan 0.000 0.542 130 T N -3.102 111.483 114.554 0.051 0.000 3.042 130 T HA 0.193 4.543 4.350 0.000 0.000 0.245 130 T C 1.947 176.664 174.700 0.028 0.000 1.029 130 T CA 1.035 63.155 62.100 0.034 0.000 1.120 130 T CB 0.362 69.250 68.868 0.032 0.000 0.917 130 T HN -0.021 nan 8.240 nan 0.000 0.467 131 V N 0.441 120.376 119.914 0.035 0.000 2.996 131 V HA 0.187 4.307 4.120 0.000 0.000 0.235 131 V C 2.652 178.765 176.094 0.032 0.000 1.205 131 V CA 0.319 62.637 62.300 0.031 0.000 1.225 131 V CB 0.370 32.213 31.823 0.034 0.000 0.995 131 V HN 0.276 nan 8.190 nan 0.000 0.484 132 V N 0.555 120.493 119.914 0.040 0.000 2.255 132 V HA -0.029 4.091 4.120 0.000 0.000 0.243 132 V C 1.117 177.226 176.094 0.025 0.000 1.038 132 V CA 1.507 63.828 62.300 0.035 0.000 1.008 132 V CB -0.375 31.475 31.823 0.045 0.000 0.645 132 V HN 0.390 nan 8.190 nan 0.000 0.449 133 L N 1.929 123.169 121.223 0.029 0.000 2.709 133 L HA 0.283 4.623 4.340 0.000 0.000 0.236 133 L C -1.500 175.384 176.870 0.023 0.000 1.266 133 L CA -1.038 53.816 54.840 0.023 0.000 0.987 133 L CB 0.895 42.969 42.059 0.025 0.000 1.306 133 L HN 0.201 nan 8.230 nan 0.000 0.467 134 P HA -0.151 nan 4.420 nan 0.000 0.223 134 P C 0.195 177.504 177.300 0.014 0.000 1.144 134 P CA 1.174 64.285 63.100 0.017 0.000 0.783 134 P CB 0.401 32.109 31.700 0.014 0.000 0.771 135 D N -0.538 119.869 120.400 0.013 0.000 2.424 135 D HA 0.232 4.872 4.640 0.000 0.000 0.220 135 D C 0.688 176.994 176.300 0.011 0.000 1.150 135 D CA -0.231 53.776 54.000 0.010 0.000 0.831 135 D CB 0.145 40.950 40.800 0.007 0.000 0.981 135 D HN 0.099 nan 8.370 nan 0.000 0.500 136 A N 0.796 123.626 122.820 0.016 0.000 2.531 136 A HA -0.009 4.311 4.320 0.000 0.000 0.236 136 A C 0.829 178.423 177.584 0.016 0.000 1.062 136 A CA 0.108 52.156 52.037 0.018 0.000 0.760 136 A CB 0.345 19.360 19.000 0.025 0.000 0.995 136 A HN -0.051 nan 8.150 nan 0.000 0.501 137 D N -0.189 120.219 120.400 0.013 0.000 2.219 137 D HA 0.122 4.762 4.640 0.000 0.000 0.205 137 D C 0.104 176.412 176.300 0.014 0.000 0.970 137 D CA 1.194 55.201 54.000 0.011 0.000 0.851 137 D CB -0.022 40.782 40.800 0.008 0.000 0.943 137 D HN 0.309 nan 8.370 nan 0.000 0.488 138 L N -0.211 121.023 121.223 0.018 0.000 2.470 138 L HA 0.371 4.711 4.340 0.000 0.000 0.268 138 L C -1.688 175.201 176.870 0.031 0.000 0.964 138 L CA -0.656 54.198 54.840 0.022 0.000 0.839 138 L CB 1.858 43.929 42.059 0.019 0.000 1.276 138 L HN -0.319 nan 8.230 nan 0.000 0.403 139 K N 4.760 125.183 120.400 0.038 0.000 2.450 139 K HA 0.707 5.027 4.320 0.000 0.000 0.257 139 K C -1.387 175.254 176.600 0.069 0.000 0.953 139 K CA -0.723 55.597 56.287 0.055 0.000 0.844 139 K CB 2.322 34.856 32.500 0.056 0.000 1.103 139 K HN 0.368 nan 8.250 nan 0.000 0.429 140 V N 3.003 122.962 119.914 0.075 0.000 2.581 140 V HA 0.292 4.412 4.120 0.000 0.000 0.303 140 V C -1.119 175.051 176.094 0.127 0.000 1.041 140 V CA -0.886 61.465 62.300 0.085 0.000 0.907 140 V CB 1.302 33.153 31.823 0.045 0.000 0.994 140 V HN 0.636 nan 8.190 nan 0.000 0.442 141 Y N 4.662 124.968 120.300 0.011 0.000 2.555 141 Y HA 0.590 5.140 4.550 0.000 0.000 0.326 141 Y C 0.019 175.925 175.900 0.010 0.000 0.984 141 Y CA -0.662 57.445 58.100 0.011 0.000 1.298 141 Y CB 1.241 39.707 38.460 0.009 0.000 1.094 141 Y HN 0.598 nan 8.280 nan 0.000 0.500 142 M N 7.623 127.099 119.600 -0.206 0.000 2.185 142 M HA 0.458 4.938 4.480 0.000 0.000 0.357 142 M C -0.581 175.605 176.300 -0.189 0.000 1.260 142 M CA -0.029 55.190 55.300 -0.136 0.000 1.124 142 M CB 0.618 33.154 32.600 -0.107 0.000 1.600 142 M HN 0.601 nan 8.290 nan 0.000 0.467 143 I N -0.202 120.333 120.570 -0.058 0.000 3.095 143 I HA 1.070 5.240 4.170 0.000 0.000 0.310 143 I C -1.167 174.950 176.117 -0.001 0.000 1.196 143 I CA -1.018 60.266 61.300 -0.027 0.000 0.985 143 I CB 2.367 40.404 38.000 0.061 0.000 1.250 143 I HN 0.736 nan 8.210 nan 0.000 0.446 144 A N 1.711 124.535 122.820 0.006 0.000 2.583 144 A HA 0.630 4.950 4.320 0.000 0.000 0.292 144 A C -0.573 177.023 177.584 0.019 0.000 1.045 144 A CA -0.160 51.886 52.037 0.014 0.000 0.672 144 A CB 1.038 20.044 19.000 0.009 0.000 1.283 144 A HN 1.190 nan 8.150 nan 0.000 0.419 145 S N 0.252 115.967 115.700 0.026 0.000 2.579 145 S HA 0.340 4.810 4.470 0.000 0.000 0.275 145 S C 1.288 175.903 174.600 0.026 0.000 1.345 145 S CA 0.077 58.293 58.200 0.028 0.000 1.031 145 S CB 0.719 63.939 63.200 0.033 0.000 0.892 145 S HN 1.508 nan 8.310 nan 0.000 0.529 146 V N 1.949 121.875 119.914 0.020 0.000 2.287 146 V HA -0.189 3.931 4.120 0.000 0.000 0.248 146 V C 2.750 178.853 176.094 0.015 0.000 1.053 146 V CA 2.442 64.746 62.300 0.005 0.000 1.027 146 V CB -1.394 30.426 31.823 -0.006 0.000 0.646 146 V HN 1.017 nan 8.190 nan 0.000 0.447 147 E N 0.002 120.231 120.200 0.049 0.000 2.077 147 E HA -0.278 4.072 4.350 0.000 0.000 0.193 147 E C 2.168 178.853 176.600 0.142 0.000 0.989 147 E CA 1.533 58.007 56.400 0.122 0.000 0.800 147 E CB -0.103 29.680 29.700 0.137 0.000 0.746 147 E HN 0.686 nan 8.360 nan 0.000 0.452 148 E N 0.544 120.797 120.200 0.087 0.000 2.031 148 E HA -0.193 4.157 4.350 0.000 0.000 0.193 148 E C 2.023 178.672 176.600 0.081 0.000 0.994 148 E CA 1.558 58.004 56.400 0.077 0.000 0.800 148 E CB -0.028 29.700 29.700 0.048 0.000 0.752 148 E HN 0.120 nan 8.360 nan 0.000 0.447 149 R N -0.204 120.329 120.500 0.055 0.000 2.081 149 R HA -0.053 4.287 4.340 0.000 0.000 0.235 149 R C 2.409 178.744 176.300 0.058 0.000 1.131 149 R CA 1.142 57.268 56.100 0.043 0.000 0.960 149 R CB -0.425 29.884 30.300 0.015 0.000 0.856 149 R HN 0.284 nan 8.270 nan 0.000 0.436 150 A N 1.165 124.012 122.820 0.045 0.000 1.877 150 A HA -0.215 4.105 4.320 0.000 0.000 0.216 150 A C 1.936 179.652 177.584 0.221 0.000 1.186 150 A CA 1.446 53.486 52.037 0.006 0.000 0.620 150 A CB -0.426 18.418 19.000 -0.260 0.000 0.822 150 A HN 0.314 nan 8.150 nan 0.000 0.443 151 E N -0.655 119.763 120.200 0.364 0.000 2.085 151 E HA -0.239 4.111 4.350 0.000 0.000 0.194 151 E C 2.386 179.144 176.600 0.262 0.000 0.994 151 E CA 1.334 57.958 56.400 0.375 0.000 0.801 151 E CB -0.182 29.645 29.700 0.212 0.000 0.743 151 E HN 0.676 nan 8.360 nan 0.000 0.453 152 R N 1.210 121.812 120.500 0.170 0.000 2.092 152 R HA -0.143 4.197 4.340 0.000 0.000 0.231 152 R C 2.125 178.499 176.300 0.123 0.000 1.119 152 R CA 1.640 57.813 56.100 0.122 0.000 0.970 152 R CB -0.411 29.933 30.300 0.073 0.000 0.864 152 R HN -0.012 nan 8.270 nan 0.000 0.440 153 R N 0.141 120.715 120.500 0.124 0.000 2.081 153 R HA -0.189 4.151 4.340 0.000 0.000 0.235 153 R C 2.297 178.670 176.300 0.122 0.000 1.131 153 R CA 1.690 57.846 56.100 0.093 0.000 0.960 153 R CB -0.929 29.412 30.300 0.069 0.000 0.856 153 R HN 0.409 nan 8.270 nan 0.000 0.436 154 Y N 0.943 121.298 120.300 0.092 0.000 2.128 154 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 154 Y C 2.117 178.064 175.900 0.079 0.000 1.154 154 Y CA 2.326 60.496 58.100 0.116 0.000 1.149 154 Y CB -0.179 38.425 38.460 0.241 0.000 0.976 154 Y HN 0.065 nan 8.280 nan 0.000 0.505 155 K N 0.589 121.143 120.400 0.258 0.000 2.009 155 K HA -0.243 4.077 4.320 0.000 0.000 0.210 155 K C 2.186 178.784 176.600 -0.003 0.000 1.049 155 K CA 1.979 58.347 56.287 0.135 0.000 0.929 155 K CB -0.669 31.923 32.500 0.153 0.000 0.714 155 K HN 0.503 nan 8.250 nan 0.000 0.440 156 D N 0.096 120.504 120.400 0.013 0.000 2.106 156 D HA -0.227 4.413 4.640 0.000 0.000 0.191 156 D C 1.428 177.695 176.300 -0.054 0.000 0.997 156 D CA 1.622 55.615 54.000 -0.012 0.000 0.834 156 D CB -0.216 40.586 40.800 0.004 0.000 0.956 156 D HN 0.348 nan 8.370 nan 0.000 0.448 157 N N -0.343 118.305 118.700 -0.086 0.000 2.036 157 N HA -0.185 4.555 4.740 0.000 0.000 0.195 157 N C 2.068 177.481 175.510 -0.161 0.000 1.037 157 N CA 0.932 53.909 53.050 -0.122 0.000 0.855 157 N CB -0.035 38.364 38.487 -0.147 0.000 1.033 157 N HN 0.261 nan 8.380 nan 0.000 0.423 158 Q N 0.646 120.287 119.800 -0.264 0.000 2.152 158 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 158 Q C 2.223 178.159 176.000 -0.107 0.000 0.985 158 Q CA 1.078 56.747 55.803 -0.223 0.000 0.863 158 Q CB -0.388 28.188 28.738 -0.270 0.000 0.904 158 Q HN 0.397 nan 8.270 nan 0.000 0.422 159 L N 0.352 121.527 121.223 -0.079 0.000 1.988 159 L HA -0.148 4.192 4.340 0.000 0.000 0.207 159 L C 2.365 179.210 176.870 -0.041 0.000 1.071 159 L CA 1.488 56.302 54.840 -0.043 0.000 0.744 159 L CB -0.287 41.756 42.059 -0.027 0.000 0.893 159 L HN 0.061 nan 8.230 nan 0.000 0.433 160 R N -0.131 120.342 120.500 -0.045 0.000 2.397 160 R HA -0.060 4.280 4.340 0.000 0.000 0.213 160 R C 1.003 177.279 176.300 -0.040 0.000 1.102 160 R CA 0.708 56.785 56.100 -0.039 0.000 1.040 160 R CB -0.509 29.767 30.300 -0.040 0.000 0.844 160 R HN 0.599 nan 8.270 nan 0.000 0.478 161 G N 0.875 109.647 108.800 -0.046 0.000 2.132 161 G HA2 -0.252 3.708 3.960 0.000 0.000 0.228 161 G HA3 -0.252 3.708 3.960 0.000 0.000 0.228 161 G C 0.039 174.912 174.900 -0.044 0.000 1.000 161 G CA -0.301 44.775 45.100 -0.040 0.000 0.693 161 G HN 0.260 nan 8.290 nan 0.000 0.515 162 I N 0.978 121.511 120.570 -0.062 0.000 2.355 162 I HA 0.320 4.490 4.170 0.000 0.000 0.288 162 I C -0.188 175.877 176.117 -0.087 0.000 0.999 162 I CA -0.953 60.312 61.300 -0.059 0.000 1.163 162 I CB 1.406 39.375 38.000 -0.051 0.000 1.316 162 I HN -0.068 nan 8.210 nan 0.000 0.454 163 E N 5.113 125.278 120.200 -0.058 0.000 2.289 163 E HA 0.379 4.729 4.350 0.000 0.000 0.278 163 E C -0.555 176.023 176.600 -0.038 0.000 1.032 163 E CA -0.083 56.282 56.400 -0.059 0.000 0.854 163 E CB 1.660 31.351 29.700 -0.016 0.000 1.046 163 E HN 0.656 nan 8.360 nan 0.000 0.409 164 S N 2.097 117.773 115.700 -0.040 0.000 2.541 164 S HA 0.352 4.822 4.470 0.000 0.000 0.271 164 S C -0.519 174.191 174.600 0.183 0.000 1.133 164 S CA -1.169 57.054 58.200 0.039 0.000 0.876 164 S CB 1.696 64.900 63.200 0.007 0.000 1.105 164 S HN 0.465 nan 8.310 nan 0.000 0.470 165 N N 1.509 120.315 118.700 0.176 0.000 2.414 165 N HA 0.135 4.875 4.740 0.000 0.000 0.256 165 N C 0.423 176.081 175.510 0.247 0.000 1.029 165 N CA -0.550 52.630 53.050 0.217 0.000 0.948 165 N CB 0.584 39.143 38.487 0.121 0.000 1.102 165 N HN 0.671 nan 8.380 nan 0.000 0.496 166 F N 4.702 124.750 119.950 0.163 0.000 2.063 166 F HA -0.284 4.243 4.527 0.000 0.000 0.298 166 F C 1.844 177.662 175.800 0.031 0.000 1.109 166 F CA 2.353 60.388 58.000 0.059 0.000 1.212 166 F CB 0.071 38.968 39.000 -0.171 0.000 0.973 166 F HN 0.723 nan 8.300 nan 0.000 0.480 167 E N -0.836 119.398 120.200 0.057 0.000 2.085 167 E HA -0.261 4.089 4.350 0.000 0.000 0.194 167 E C 1.882 178.419 176.600 -0.106 0.000 0.994 167 E CA 1.421 57.788 56.400 -0.054 0.000 0.801 167 E CB -0.688 29.046 29.700 0.057 0.000 0.743 167 E HN 0.405 nan 8.360 nan 0.000 0.453 168 D N 0.534 120.909 120.400 -0.041 0.000 2.117 168 D HA -0.121 4.519 4.640 0.000 0.000 0.198 168 D C 1.903 178.158 176.300 -0.075 0.000 0.982 168 D CA 0.531 54.508 54.000 -0.038 0.000 0.828 168 D CB -0.062 40.739 40.800 0.002 0.000 0.967 168 D HN 0.089 nan 8.370 nan 0.000 0.464 169 L N 1.380 122.547 121.223 -0.093 0.000 1.989 169 L HA -0.169 4.171 4.340 0.000 0.000 0.211 169 L C 2.401 179.160 176.870 -0.185 0.000 1.071 169 L CA 1.922 56.698 54.840 -0.108 0.000 0.749 169 L CB -0.640 41.376 42.059 -0.072 0.000 0.890 169 L HN -0.023 nan 8.230 nan 0.000 0.431 170 K N -0.336 119.853 120.400 -0.352 0.000 2.057 170 K HA -0.242 4.078 4.320 0.000 0.000 0.207 170 K C 2.317 178.815 176.600 -0.171 0.000 1.049 170 K CA 1.704 57.791 56.287 -0.333 0.000 0.931 170 K CB -0.261 31.922 32.500 -0.529 0.000 0.714 170 K HN 0.429 nan 8.250 nan 0.000 0.440 171 R N 0.237 120.654 120.500 -0.138 0.000 2.075 171 R HA -0.132 4.208 4.340 0.000 0.000 0.232 171 R C 1.294 177.560 176.300 -0.056 0.000 1.126 171 R CA 1.950 58.005 56.100 -0.076 0.000 0.963 171 R CB -0.432 29.835 30.300 -0.055 0.000 0.858 171 R HN 0.202 nan 8.270 nan 0.000 0.435 172 D N 1.003 121.367 120.400 -0.059 0.000 2.144 172 D HA -0.079 4.561 4.640 0.000 0.000 0.200 172 D C 2.117 178.396 176.300 -0.035 0.000 0.978 172 D CA 1.236 55.211 54.000 -0.043 0.000 0.833 172 D CB -0.109 40.667 40.800 -0.040 0.000 0.961 172 D HN 0.335 nan 8.370 nan 0.000 0.470 173 I N 0.828 121.370 120.570 -0.046 0.000 2.226 173 I HA -0.248 3.922 4.170 0.000 0.000 0.245 173 I C 2.424 178.528 176.117 -0.021 0.000 1.100 173 I CA 0.968 62.248 61.300 -0.033 0.000 1.374 173 I CB -0.036 37.935 38.000 -0.047 0.000 1.057 173 I HN -0.104 nan 8.210 nan 0.000 0.413 174 E N 1.423 121.605 120.200 -0.028 0.000 2.072 174 E HA -0.182 4.168 4.350 0.000 0.000 0.191 174 E C 2.115 178.721 176.600 0.009 0.000 0.985 174 E CA 1.739 58.132 56.400 -0.012 0.000 0.801 174 E CB -0.221 29.467 29.700 -0.020 0.000 0.750 174 E HN 0.401 nan 8.360 nan 0.000 0.452 175 A N 0.623 123.447 122.820 0.007 0.000 1.902 175 A HA -0.167 4.153 4.320 0.000 0.000 0.217 175 A C 2.260 179.880 177.584 0.060 0.000 1.181 175 A CA 1.659 53.715 52.037 0.032 0.000 0.623 175 A CB -0.441 18.565 19.000 0.010 0.000 0.818 175 A HN 0.194 nan 8.150 nan 0.000 0.443 176 R N -0.385 120.134 120.500 0.031 0.000 2.066 176 R HA -0.100 4.240 4.340 0.000 0.000 0.232 176 R C 1.721 178.063 176.300 0.070 0.000 1.131 176 R CA 1.456 57.581 56.100 0.042 0.000 0.955 176 R CB -0.392 29.913 30.300 0.009 0.000 0.851 176 R HN 0.462 nan 8.270 nan 0.000 0.432 177 D N 0.347 120.772 120.400 0.041 0.000 2.123 177 D HA -0.188 4.452 4.640 0.000 0.000 0.196 177 D C 1.933 178.264 176.300 0.051 0.000 0.992 177 D CA 1.237 55.259 54.000 0.037 0.000 0.833 177 D CB -0.175 40.637 40.800 0.021 0.000 0.954 177 D HN 0.068 nan 8.370 nan 0.000 0.455 178 Q N -0.425 119.409 119.800 0.057 0.000 2.050 178 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 178 Q C 2.047 178.079 176.000 0.052 0.000 0.980 178 Q CA 1.262 57.093 55.803 0.046 0.000 0.840 178 Q CB -0.669 28.097 28.738 0.045 0.000 0.898 178 Q HN 0.437 nan 8.270 nan 0.000 0.424 179 Y N 0.758 121.053 120.300 -0.009 0.000 2.128 179 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 179 Y C 1.643 177.529 175.900 -0.023 0.000 1.154 179 Y CA 2.001 60.096 58.100 -0.009 0.000 1.149 179 Y CB -0.006 38.453 38.460 -0.001 0.000 0.976 179 Y HN 0.220 nan 8.280 nan 0.000 0.505 180 D N -0.427 120.070 120.400 0.162 0.000 2.218 180 D HA -0.177 4.463 4.640 0.000 0.000 0.204 180 D C 1.980 178.281 176.300 0.002 0.000 0.976 180 D CA 1.521 55.561 54.000 0.067 0.000 0.853 180 D CB -0.235 40.589 40.800 0.039 0.000 0.939 180 D HN 0.472 nan 8.370 nan 0.000 0.481 181 M N -0.088 119.513 119.600 0.000 0.000 2.447 181 M HA 0.015 4.495 4.480 0.000 0.000 0.264 181 M C 1.002 177.274 176.300 -0.048 0.000 1.095 181 M CA 0.570 55.866 55.300 -0.007 0.000 1.125 181 M CB 0.249 32.857 32.600 0.013 0.000 1.389 181 M HN -0.111 nan 8.290 nan 0.000 0.459 182 N N 0.869 119.509 118.700 -0.100 0.000 2.220 182 N HA 0.070 4.810 4.740 0.000 0.000 0.195 182 N C 0.066 175.456 175.510 -0.199 0.000 1.123 182 N CA 0.023 52.988 53.050 -0.142 0.000 0.874 182 N CB 0.254 38.645 38.487 -0.159 0.000 0.995 182 N HN 0.454 nan 8.380 nan 0.000 0.498 183 R N 1.286 121.651 120.500 -0.225 0.000 2.734 183 R HA 0.124 4.464 4.340 0.000 0.000 0.266 183 R C 0.586 176.809 176.300 -0.128 0.000 1.044 183 R CA 0.002 55.969 56.100 -0.221 0.000 1.128 183 R CB 0.839 31.048 30.300 -0.152 0.000 1.010 183 R HN -0.115 nan 8.270 nan 0.000 0.461 184 E N 1.743 121.877 120.200 -0.110 0.000 2.077 184 E HA -0.057 4.293 4.350 0.000 0.000 0.193 184 E C 0.724 177.289 176.600 -0.058 0.000 0.989 184 E CA 1.165 57.521 56.400 -0.073 0.000 0.800 184 E CB -0.122 29.541 29.700 -0.061 0.000 0.746 184 E HN 0.569 nan 8.360 nan 0.000 0.452 185 I N 1.431 121.964 120.570 -0.062 0.000 2.331 185 I HA 0.015 4.185 4.170 0.000 0.000 0.292 185 I C 0.166 176.256 176.117 -0.046 0.000 0.998 185 I CA -0.402 60.870 61.300 -0.048 0.000 1.267 185 I CB 1.080 39.051 38.000 -0.048 0.000 1.386 185 I HN -0.146 nan 8.210 nan 0.000 0.476 186 S N 5.017 120.700 115.700 -0.028 0.000 3.378 186 S HA -0.117 4.353 4.470 0.000 0.000 0.365 186 S C -1.917 172.667 174.600 -0.027 0.000 0.951 186 S CA -0.266 57.923 58.200 -0.018 0.000 1.274 186 S CB -1.820 61.376 63.200 -0.007 0.000 0.915 186 S HN 0.578 nan 8.310 nan 0.000 0.513 187 P HA 0.198 nan 4.420 nan 0.000 0.271 187 P C 0.308 177.612 177.300 0.007 0.000 1.233 187 P CA -0.718 62.367 63.100 -0.025 0.000 0.789 187 P CB 0.535 32.215 31.700 -0.033 0.000 0.951 188 L N 2.758 123.994 121.223 0.021 0.000 2.477 188 L HA 0.184 4.524 4.340 0.000 0.000 0.272 188 L C 0.564 177.506 176.870 0.120 0.000 1.157 188 L CA 0.709 55.594 54.840 0.074 0.000 0.889 188 L CB -0.694 41.404 42.059 0.065 0.000 1.158 188 L HN 0.561 nan 8.230 nan 0.000 0.473 189 R N 3.480 124.082 120.500 0.171 0.000 2.687 189 R HA 0.375 4.715 4.340 0.000 0.000 0.265 189 R C -1.461 174.859 176.300 0.033 0.000 1.048 189 R CA -1.060 55.096 56.100 0.092 0.000 0.884 189 R CB 0.695 30.996 30.300 0.003 0.000 1.258 189 R HN 0.536 nan 8.270 nan 0.000 0.469 190 K N 2.068 122.234 120.400 -0.390 0.000 2.368 190 K HA 0.399 4.719 4.320 0.000 0.000 0.282 190 K C -0.227 176.257 176.600 -0.193 0.000 1.035 190 K CA 0.016 55.972 56.287 -0.552 0.000 0.973 190 K CB 1.043 32.945 32.500 -0.998 0.000 0.957 190 K HN 0.666 nan 8.250 nan 0.000 0.474 191 A N 3.766 126.545 122.820 -0.069 0.000 2.366 191 A HA 0.050 4.370 4.320 0.000 0.000 0.249 191 A C 0.569 178.121 177.584 -0.054 0.000 1.084 191 A CA -0.284 51.733 52.037 -0.032 0.000 0.794 191 A CB 0.264 19.271 19.000 0.012 0.000 1.034 191 A HN 0.994 nan 8.150 nan 0.000 0.491 192 D N 0.382 120.759 120.400 -0.039 0.000 2.144 192 D HA -0.145 4.495 4.640 0.000 0.000 0.199 192 D C 0.462 176.745 176.300 -0.027 0.000 0.984 192 D CA 1.804 55.781 54.000 -0.038 0.000 0.834 192 D CB -0.009 40.774 40.800 -0.027 0.000 0.955 192 D HN 0.763 nan 8.370 nan 0.000 0.465 193 D N 0.084 120.477 120.400 -0.013 0.000 2.358 193 D HA 0.198 4.838 4.640 0.000 0.000 0.224 193 D C 0.320 176.623 176.300 0.006 0.000 1.123 193 D CA -0.221 53.777 54.000 -0.003 0.000 0.833 193 D CB -0.086 40.715 40.800 0.002 0.000 0.946 193 D HN -0.056 nan 8.370 nan 0.000 0.505 194 A N 0.154 122.977 122.820 0.004 0.000 2.286 194 A HA 0.563 4.883 4.320 0.000 0.000 0.286 194 A C -0.135 177.467 177.584 0.030 0.000 1.097 194 A CA -0.613 51.443 52.037 0.032 0.000 0.821 194 A CB 1.228 20.261 19.000 0.054 0.000 1.076 194 A HN 0.080 nan 8.150 nan 0.000 0.490 195 V N 1.442 121.391 119.914 0.057 0.000 2.417 195 V HA 0.347 4.467 4.120 0.000 0.000 0.291 195 V C 0.374 176.522 176.094 0.091 0.000 1.024 195 V CA -0.526 61.806 62.300 0.052 0.000 0.861 195 V CB 1.271 33.118 31.823 0.040 0.000 0.985 195 V HN 0.931 nan 8.190 nan 0.000 0.436 196 T N 6.243 120.847 114.554 0.083 0.000 2.919 196 T HA 0.483 4.833 4.350 0.000 0.000 0.302 196 T C -0.334 174.420 174.700 0.091 0.000 1.031 196 T CA 0.175 62.352 62.100 0.129 0.000 1.127 196 T CB 0.480 69.407 68.868 0.098 0.000 0.952 196 T HN 0.505 nan 8.240 nan 0.000 0.540 197 L N 3.226 124.504 121.223 0.092 0.000 2.504 197 L HA 0.332 4.672 4.340 0.000 0.000 0.265 197 L C -0.937 175.956 176.870 0.037 0.000 0.975 197 L CA -0.767 54.102 54.840 0.049 0.000 0.864 197 L CB 1.514 43.593 42.059 0.034 0.000 1.212 197 L HN 0.534 nan 8.230 nan 0.000 0.416 198 D N 2.131 122.551 120.400 0.034 0.000 2.312 198 D HA 0.117 4.757 4.640 0.000 0.000 0.252 198 D C 1.033 177.342 176.300 0.014 0.000 1.150 198 D CA 0.043 54.058 54.000 0.026 0.000 0.870 198 D CB 1.879 42.695 40.800 0.028 0.000 1.153 198 D HN 0.658 nan 8.370 nan 0.000 0.457 199 T N -0.912 113.647 114.554 0.007 0.000 3.060 199 T HA 0.014 4.364 4.350 0.000 0.000 0.249 199 T C 0.964 175.669 174.700 0.007 0.000 1.079 199 T CA -0.161 61.941 62.100 0.003 0.000 1.013 199 T CB -0.352 68.513 68.868 -0.006 0.000 0.975 199 T HN 0.422 nan 8.240 nan 0.000 0.518 200 T N 0.430 114.992 114.554 0.012 0.000 2.933 200 T HA 0.368 4.718 4.350 0.000 0.000 0.306 200 T C 1.511 176.218 174.700 0.013 0.000 1.045 200 T CA 0.146 62.256 62.100 0.015 0.000 1.143 200 T CB -0.047 68.832 68.868 0.018 0.000 1.003 200 T HN 1.106 nan 8.240 nan 0.000 0.540 201 G N 2.381 111.189 108.800 0.013 0.000 2.283 201 G HA2 -0.258 3.702 3.960 0.000 0.000 0.280 201 G HA3 -0.258 3.702 3.960 0.000 0.000 0.280 201 G C -0.137 174.768 174.900 0.008 0.000 1.029 201 G CA 0.445 45.551 45.100 0.010 0.000 0.840 201 G HN 0.973 nan 8.290 nan 0.000 0.505 202 K N -0.091 120.313 120.400 0.007 0.000 2.443 202 K HA 0.522 4.842 4.320 0.000 0.000 0.252 202 K C 0.117 176.718 176.600 0.002 0.000 0.933 202 K CA -0.543 55.746 56.287 0.004 0.000 0.792 202 K CB 1.994 34.495 32.500 0.003 0.000 1.185 202 K HN 0.158 nan 8.250 nan 0.000 0.425 203 S N 2.441 118.141 115.700 0.000 0.000 2.568 203 S HA 0.020 4.490 4.470 0.000 0.000 0.282 203 S C 1.588 176.184 174.600 -0.007 0.000 1.338 203 S CA -0.516 57.682 58.200 -0.002 0.000 1.045 203 S CB 0.264 63.463 63.200 -0.002 0.000 0.873 203 S HN 0.732 nan 8.310 nan 0.000 0.516 204 I N 3.109 123.673 120.570 -0.009 0.000 2.300 204 I HA -0.219 3.951 4.170 0.000 0.000 0.252 204 I C 1.659 177.764 176.117 -0.020 0.000 1.119 204 I CA 1.999 63.289 61.300 -0.017 0.000 1.384 204 I CB -0.269 37.719 38.000 -0.019 0.000 1.062 204 I HN 0.781 nan 8.210 nan 0.000 0.426 205 E N 0.855 121.046 120.200 -0.015 0.000 2.076 205 E HA -0.176 4.174 4.350 0.000 0.000 0.190 205 E C 2.042 178.634 176.600 -0.012 0.000 0.979 205 E CA 1.118 57.509 56.400 -0.014 0.000 0.807 205 E CB -0.132 29.562 29.700 -0.011 0.000 0.761 205 E HN 0.637 nan 8.360 nan 0.000 0.454 206 E N 0.708 120.903 120.200 -0.009 0.000 2.070 206 E HA -0.187 4.163 4.350 0.000 0.000 0.197 206 E C 2.228 178.823 176.600 -0.007 0.000 1.004 206 E CA 1.351 57.748 56.400 -0.006 0.000 0.805 206 E CB -0.033 29.665 29.700 -0.003 0.000 0.744 206 E HN 0.050 nan 8.360 nan 0.000 0.451 207 V N 1.161 121.069 119.914 -0.010 0.000 2.515 207 V HA -0.224 3.896 4.120 0.000 0.000 0.250 207 V C 2.257 178.342 176.094 -0.016 0.000 1.058 207 V CA 2.026 64.319 62.300 -0.011 0.000 1.064 207 V CB -0.628 31.186 31.823 -0.015 0.000 0.675 207 V HN 0.344 nan 8.190 nan 0.000 0.461 208 T N -0.443 114.098 114.554 -0.021 0.000 2.777 208 T HA -0.172 4.178 4.350 0.000 0.000 0.266 208 T C 1.637 176.327 174.700 -0.016 0.000 1.040 208 T CA 1.564 63.649 62.100 -0.025 0.000 1.141 208 T CB -0.350 68.500 68.868 -0.030 0.000 0.868 208 T HN 0.458 nan 8.240 nan 0.000 0.444 209 D N 0.935 121.328 120.400 -0.012 0.000 2.144 209 D HA -0.087 4.553 4.640 0.000 0.000 0.199 209 D C 2.102 178.399 176.300 -0.005 0.000 0.984 209 D CA 0.962 54.957 54.000 -0.008 0.000 0.834 209 D CB -0.274 40.523 40.800 -0.006 0.000 0.955 209 D HN 0.509 nan 8.370 nan 0.000 0.465 210 E N 0.139 120.336 120.200 -0.004 0.000 2.077 210 E HA -0.115 4.235 4.350 0.000 0.000 0.193 210 E C 2.266 178.866 176.600 0.000 0.000 0.989 210 E CA 0.560 56.960 56.400 -0.001 0.000 0.800 210 E CB -0.010 29.691 29.700 0.001 0.000 0.746 210 E HN 0.229 nan 8.360 nan 0.000 0.452 211 I N 0.802 121.370 120.570 -0.003 0.000 2.286 211 I HA -0.282 3.888 4.170 0.000 0.000 0.248 211 I C 2.275 178.391 176.117 -0.001 0.000 1.115 211 I CA 0.788 62.088 61.300 -0.001 0.000 1.392 211 I CB -0.216 37.780 38.000 -0.006 0.000 1.065 211 I HN 0.190 nan 8.210 nan 0.000 0.418 212 L N 0.649 121.869 121.223 -0.005 0.000 2.046 212 L HA -0.197 4.143 4.340 0.000 0.000 0.208 212 L C 2.911 179.780 176.870 -0.001 0.000 1.077 212 L CA 1.325 56.163 54.840 -0.004 0.000 0.747 212 L CB -0.837 41.218 42.059 -0.006 0.000 0.896 212 L HN 0.230 nan 8.230 nan 0.000 0.432 213 A N 0.155 122.975 122.820 -0.001 0.000 1.908 213 A HA -0.250 4.070 4.320 0.000 0.000 0.218 213 A C 2.314 179.900 177.584 0.003 0.000 1.181 213 A CA 2.078 54.116 52.037 0.001 0.000 0.627 213 A CB -0.523 18.478 19.000 0.001 0.000 0.818 213 A HN 0.392 nan 8.150 nan 0.000 0.445 214 M N -0.745 118.858 119.600 0.004 0.000 2.175 214 M HA -0.101 4.379 4.480 0.000 0.000 0.264 214 M C 2.030 178.334 176.300 0.006 0.000 1.063 214 M CA 1.246 56.550 55.300 0.006 0.000 1.119 214 M CB -0.472 32.134 32.600 0.010 0.000 1.377 214 M HN 0.225 nan 8.290 nan 0.000 0.415 215 V N 0.508 120.424 119.914 0.004 0.000 2.343 215 V HA -0.245 3.875 4.120 0.000 0.000 0.247 215 V C 2.573 178.668 176.094 0.002 0.000 1.051 215 V CA 2.155 64.457 62.300 0.004 0.000 1.036 215 V CB -1.213 30.611 31.823 0.002 0.000 0.654 215 V HN 0.623 nan 8.190 nan 0.000 0.451 216 S N 0.431 116.132 115.700 0.001 0.000 2.419 216 S HA -0.279 4.191 4.470 0.000 0.000 0.233 216 S C 1.750 176.350 174.600 0.001 0.000 1.016 216 S CA 1.464 59.664 58.200 0.001 0.000 0.974 216 S CB -0.532 62.668 63.200 0.000 0.000 0.786 216 S HN 0.755 nan 8.310 nan 0.000 0.492 217 Q N -0.013 119.789 119.800 0.002 0.000 2.451 217 Q HA 0.471 4.812 4.340 0.000 0.000 0.206 217 Q C 0.375 176.377 176.000 0.003 0.000 0.947 217 Q CA 0.307 56.112 55.803 0.003 0.000 0.937 217 Q CB 0.075 28.815 28.738 0.004 0.000 1.025 217 Q HN 0.621 nan 8.270 nan 0.000 0.511 218 I N 0.000 120.572 120.570 0.003 0.000 2.984 218 I HA 0.000 4.170 4.170 0.000 0.000 0.288 218 I CA 0.000 61.302 61.300 0.003 0.000 1.566 218 I CB 0.000 38.003 38.000 0.005 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494