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 3m85_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRFVMPGDRI GSAEEYVKGE GVYEEGGELF AAVAGKLIIK DRVAKVESIS DATA SEQUENCE PIPEIVKGDV VLGRVVDLRN SIALIEVSSK KGENRGPSNR GIGILHVSNV DATA SEQUENCE DEGYVKEISE AVGYLDILKA RVIGDNLRLS TKEEEMGVLR ALCSNCKTEM DATA SEQUENCE VREGDILKCP ECGRVEKRKI STDYGKGEW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 R N 0.340 120.889 120.500 0.083 0.000 2.310 2 R HA 0.248 4.589 4.340 0.002 0.000 0.202 2 R C 0.037 176.382 176.300 0.075 0.000 0.933 2 R CA 0.222 56.352 56.100 0.051 0.000 1.054 2 R CB -0.177 30.142 30.300 0.033 0.000 0.985 2 R HN 0.564 nan 8.270 nan 0.000 0.489 3 F N 1.979 121.919 119.950 -0.016 0.000 2.595 3 F HA 0.089 4.617 4.527 0.002 0.000 0.359 3 F C 0.307 176.099 175.800 -0.013 0.000 1.147 3 F CA -0.433 57.560 58.000 -0.012 0.000 1.341 3 F CB 0.642 39.638 39.000 -0.007 0.000 1.104 3 F HN -0.181 nan 8.300 nan 0.000 0.603 4 V N 5.148 124.384 119.914 -1.131 0.000 3.049 4 V HA 0.586 4.707 4.120 0.002 0.000 0.309 4 V C -0.979 174.482 176.094 -1.055 0.000 1.148 4 V CA -1.238 60.547 62.300 -0.857 0.000 0.990 4 V CB 2.041 33.636 31.823 -0.379 0.000 1.039 4 V HN 0.847 nan 8.190 nan 0.000 0.430 5 M N 2.292 121.572 119.600 -0.534 0.000 2.644 5 M HA 0.625 5.106 4.480 0.002 0.000 0.316 5 M C -2.764 173.470 176.300 -0.110 0.000 1.200 5 M CA -2.110 53.039 55.300 -0.252 0.000 0.944 5 M CB 1.872 34.432 32.600 -0.066 0.000 1.691 5 M HN 0.490 nan 8.290 nan 0.000 0.471 6 P HA 0.177 nan 4.420 nan 0.000 0.266 6 P C 0.671 178.005 177.300 0.057 0.000 1.195 6 P CA 0.935 64.055 63.100 0.032 0.000 0.768 6 P CB 0.512 32.234 31.700 0.037 0.000 0.838 7 G N 2.150 111.021 108.800 0.118 0.000 2.358 7 G HA2 -0.206 3.755 3.960 0.002 0.000 0.224 7 G HA3 -0.206 3.755 3.960 0.002 0.000 0.224 7 G C -0.086 174.952 174.900 0.230 0.000 1.073 7 G CA -0.257 44.918 45.100 0.124 0.000 0.635 7 G HN 0.520 nan 8.290 nan 0.000 0.509 8 D N 1.696 122.163 120.400 0.112 0.000 2.533 8 D HA 0.269 4.910 4.640 0.002 0.000 0.236 8 D C 1.055 177.382 176.300 0.044 0.000 1.137 8 D CA 0.333 54.366 54.000 0.056 0.000 0.867 8 D CB 0.335 41.102 40.800 -0.056 0.000 1.170 8 D HN 0.372 nan 8.370 nan 0.000 0.474 9 R N 2.498 122.980 120.500 -0.030 0.000 2.316 9 R HA 0.291 4.632 4.340 0.002 0.000 0.314 9 R C 0.182 176.314 176.300 -0.279 0.000 1.069 9 R CA -0.201 55.727 56.100 -0.287 0.000 0.959 9 R CB 0.470 30.648 30.300 -0.204 0.000 0.987 9 R HN 0.402 nan 8.270 nan 0.000 0.446 10 I N 1.162 121.501 120.570 -0.385 0.000 3.062 10 I HA 0.270 4.441 4.170 0.002 0.000 0.316 10 I C 1.606 177.552 176.117 -0.285 0.000 1.041 10 I CA -0.652 60.458 61.300 -0.317 0.000 1.069 10 I CB 1.146 38.935 38.000 -0.352 0.000 1.300 10 I HN 0.615 nan 8.210 nan 0.000 0.518 11 G N 1.153 109.859 108.800 -0.157 0.000 2.221 11 G HA2 0.018 3.979 3.960 0.002 0.000 0.536 11 G HA3 0.018 3.979 3.960 0.002 0.000 0.536 11 G C 0.189 175.062 174.900 -0.045 0.000 1.308 11 G CA 0.104 45.215 45.100 0.017 0.000 1.227 11 G HN 0.764 nan 8.290 nan 0.000 0.674 12 S N -1.767 113.944 115.700 0.018 0.000 2.669 12 S HA 0.529 5.000 4.470 0.002 0.000 0.270 12 S C 1.464 176.069 174.600 0.007 0.000 1.225 12 S CA 0.303 58.488 58.200 -0.024 0.000 0.991 12 S CB 1.523 64.710 63.200 -0.023 0.000 0.987 12 S HN 1.388 nan 8.310 nan 0.000 0.552 13 A N 0.105 122.919 122.820 -0.010 0.000 2.121 13 A HA 0.021 4.342 4.320 0.002 0.000 0.218 13 A C 2.060 179.646 177.584 0.005 0.000 1.154 13 A CA 0.789 52.831 52.037 0.008 0.000 0.679 13 A CB -0.661 18.347 19.000 0.012 0.000 0.795 13 A HN 0.825 nan 8.150 nan 0.000 0.458 14 E N 0.186 120.377 120.200 -0.015 0.000 2.112 14 E HA -0.112 4.239 4.350 0.002 0.000 0.190 14 E C 1.823 178.373 176.600 -0.084 0.000 0.979 14 E CA 0.999 57.377 56.400 -0.038 0.000 0.814 14 E CB -0.156 29.521 29.700 -0.039 0.000 0.762 14 E HN 0.772 nan 8.360 nan 0.000 0.460 15 E N -0.459 119.668 120.200 -0.120 0.000 2.015 15 E HA -0.096 4.255 4.350 0.002 0.000 0.191 15 E C 0.167 176.508 176.600 -0.431 0.000 0.991 15 E CA 0.982 57.178 56.400 -0.339 0.000 0.802 15 E CB 0.046 29.467 29.700 -0.465 0.000 0.759 15 E HN 0.147 nan 8.360 nan 0.000 0.447 16 Y N -0.476 119.796 120.300 -0.046 0.000 2.587 16 Y HA 0.365 4.916 4.550 0.002 0.000 0.337 16 Y C -0.049 175.830 175.900 -0.035 0.000 1.065 16 Y CA -1.212 56.863 58.100 -0.042 0.000 1.126 16 Y CB 1.170 39.598 38.460 -0.053 0.000 1.279 16 Y HN -0.287 nan 8.280 nan 0.000 0.489 17 V N 1.756 121.760 119.914 0.150 0.000 2.465 17 V HA 0.173 4.294 4.120 0.002 0.000 0.279 17 V C 0.098 176.231 176.094 0.064 0.000 1.045 17 V CA -1.442 60.905 62.300 0.079 0.000 0.938 17 V CB 1.146 33.001 31.823 0.053 0.000 0.986 17 V HN 0.594 nan 8.190 nan 0.000 0.467 18 K N 2.829 123.256 120.400 0.046 0.000 2.466 18 K HA 0.259 4.580 4.320 0.002 0.000 0.278 18 K C 0.415 177.035 176.600 0.033 0.000 1.048 18 K CA 0.423 56.732 56.287 0.035 0.000 1.088 18 K CB 0.148 32.677 32.500 0.049 0.000 0.884 18 K HN 0.974 nan 8.250 nan 0.000 0.478 19 G N 2.554 111.367 108.800 0.021 0.000 3.013 19 G HA2 0.151 4.112 3.960 0.002 0.000 0.278 19 G HA3 0.151 4.112 3.960 0.002 0.000 0.278 19 G C -1.213 173.700 174.900 0.021 0.000 1.353 19 G CA -0.590 44.522 45.100 0.019 0.000 1.043 19 G HN 0.581 nan 8.290 nan 0.000 0.523 20 E N -0.353 119.858 120.200 0.018 0.000 2.463 20 E HA 0.406 4.757 4.350 0.002 0.000 0.248 20 E C 1.001 177.612 176.600 0.018 0.000 1.106 20 E CA 1.611 58.024 56.400 0.021 0.000 0.946 20 E CB -0.226 29.484 29.700 0.016 0.000 0.971 20 E HN 1.341 nan 8.360 nan 0.000 0.478 21 G N 2.339 111.159 108.800 0.034 0.000 2.164 21 G HA2 -0.137 3.824 3.960 0.002 0.000 0.154 21 G HA3 -0.137 3.824 3.960 0.002 0.000 0.154 21 G C -0.485 174.449 174.900 0.057 0.000 1.014 21 G CA -0.210 44.912 45.100 0.036 0.000 0.683 21 G HN 0.530 nan 8.290 nan 0.000 0.500 22 V N 1.099 121.060 119.914 0.077 0.000 2.711 22 V HA 0.661 4.782 4.120 0.002 0.000 0.304 22 V C -0.367 175.817 176.094 0.149 0.000 1.097 22 V CA -0.970 61.372 62.300 0.071 0.000 0.906 22 V CB 1.764 33.578 31.823 -0.015 0.000 1.015 22 V HN 0.731 nan 8.190 nan 0.000 0.427 23 Y N 2.251 122.595 120.300 0.073 0.000 2.602 23 Y HA 0.843 5.394 4.550 0.002 0.000 0.330 23 Y C -0.176 175.811 175.900 0.145 0.000 1.114 23 Y CA -0.947 57.205 58.100 0.087 0.000 1.182 23 Y CB 1.346 39.849 38.460 0.072 0.000 1.305 23 Y HN 0.609 nan 8.280 nan 0.000 0.502 24 E N 1.687 122.028 120.200 0.234 0.000 2.212 24 E HA 0.374 4.724 4.350 0.002 0.000 0.270 24 E C -1.580 175.224 176.600 0.340 0.000 0.956 24 E CA -0.665 55.838 56.400 0.173 0.000 0.825 24 E CB 1.869 31.638 29.700 0.115 0.000 1.167 24 E HN 0.892 nan 8.360 nan 0.000 0.400 25 E N 1.980 122.364 120.200 0.307 0.000 2.481 25 E HA 0.293 4.644 4.350 0.002 0.000 0.301 25 E C -0.408 176.334 176.600 0.236 0.000 0.948 25 E CA 0.285 56.849 56.400 0.273 0.000 0.804 25 E CB 0.834 30.720 29.700 0.310 0.000 1.265 25 E HN 0.790 nan 8.360 nan 0.000 0.406 26 G N 2.619 111.507 108.800 0.146 0.000 2.225 26 G HA2 -0.250 3.711 3.960 0.002 0.000 0.267 26 G HA3 -0.250 3.711 3.960 0.002 0.000 0.267 26 G C 0.932 175.895 174.900 0.104 0.000 1.024 26 G CA 1.091 46.260 45.100 0.116 0.000 0.784 26 G HN 1.602 nan 8.290 nan 0.000 0.507 27 G N -1.802 107.054 108.800 0.093 0.000 2.199 27 G HA2 -0.206 3.755 3.960 0.002 0.000 0.254 27 G HA3 -0.206 3.755 3.960 0.002 0.000 0.254 27 G C 0.185 175.099 174.900 0.023 0.000 0.982 27 G CA 1.022 46.153 45.100 0.052 0.000 0.632 27 G HN 1.145 nan 8.290 nan 0.000 0.529 28 E N 0.090 120.312 120.200 0.037 0.000 2.232 28 E HA 0.713 5.064 4.350 0.002 0.000 0.264 28 E C 0.094 176.547 176.600 -0.245 0.000 0.973 28 E CA -0.762 55.551 56.400 -0.146 0.000 0.849 28 E CB 1.612 31.147 29.700 -0.275 0.000 1.198 28 E HN 0.302 nan 8.360 nan 0.000 0.407 29 L N 1.591 122.516 121.223 -0.497 0.000 2.329 29 L HA 0.518 4.859 4.340 0.002 0.000 0.279 29 L C -0.742 175.630 176.870 -0.830 0.000 1.014 29 L CA -0.664 53.903 54.840 -0.455 0.000 0.814 29 L CB 0.448 42.355 42.059 -0.254 0.000 1.257 29 L HN 0.380 nan 8.230 nan 0.000 0.424 30 F N 0.550 120.166 119.950 -0.557 0.000 2.577 30 F HA 0.637 5.165 4.527 0.002 0.000 0.318 30 F C 0.487 176.073 175.800 -0.356 0.000 1.065 30 F CA -0.944 56.760 58.000 -0.494 0.000 0.929 30 F CB 1.615 40.247 39.000 -0.614 0.000 1.237 30 F HN 0.433 nan 8.300 nan 0.000 0.468 31 A N 0.698 123.518 122.820 -0.000 0.000 2.488 31 A HA 0.518 4.839 4.320 0.002 0.000 0.249 31 A C 0.811 178.490 177.584 0.158 0.000 1.083 31 A CA 0.362 52.411 52.037 0.020 0.000 0.768 31 A CB 0.023 18.993 19.000 -0.049 0.000 1.017 31 A HN 1.053 nan 8.150 nan 0.000 0.496 32 A N 2.450 125.384 122.820 0.191 0.000 2.147 32 A HA 0.424 4.745 4.320 0.002 0.000 0.211 32 A C 0.897 178.536 177.584 0.092 0.000 1.160 32 A CA 1.272 53.442 52.037 0.222 0.000 0.781 32 A CB -0.456 18.671 19.000 0.212 0.000 0.842 32 A HN 1.881 nan 8.150 nan 0.000 0.475 33 V N -4.939 115.003 119.914 0.048 0.000 3.130 33 V HA 0.876 4.997 4.120 0.002 0.000 0.310 33 V C -0.161 175.915 176.094 -0.030 0.000 1.158 33 V CA -0.988 61.321 62.300 0.014 0.000 1.029 33 V CB 1.071 32.904 31.823 0.017 0.000 1.057 33 V HN 0.593 nan 8.190 nan 0.000 0.436 34 A N 0.571 123.378 122.820 -0.022 0.000 2.327 34 A HA 0.994 5.315 4.320 0.002 0.000 0.283 34 A C 0.678 178.250 177.584 -0.020 0.000 1.127 34 A CA 0.441 52.442 52.037 -0.060 0.000 0.810 34 A CB 0.291 19.322 19.000 0.053 0.000 1.066 34 A HN 2.779 nan 8.150 nan 0.000 0.492 35 G N 0.608 109.362 108.800 -0.075 0.000 2.350 35 G HA2 0.207 4.168 3.960 0.002 0.000 0.282 35 G HA3 0.207 4.168 3.960 0.002 0.000 0.282 35 G C -0.831 174.065 174.900 -0.007 0.000 1.314 35 G CA -0.733 44.388 45.100 0.035 0.000 0.915 35 G HN 0.765 nan 8.290 nan 0.000 0.499 36 K N 0.691 121.111 120.400 0.034 0.000 2.412 36 K HA 0.308 4.629 4.320 0.002 0.000 0.284 36 K C 0.320 176.902 176.600 -0.029 0.000 1.046 36 K CA -0.381 55.919 56.287 0.021 0.000 0.999 36 K CB 0.338 32.856 32.500 0.030 0.000 0.941 36 K HN 0.388 nan 8.250 nan 0.000 0.474 37 L N 7.018 128.210 121.223 -0.052 0.000 2.360 37 L HA 0.287 4.628 4.340 0.002 0.000 0.276 37 L C -0.610 176.222 176.870 -0.064 0.000 1.121 37 L CA 0.071 54.860 54.840 -0.084 0.000 0.845 37 L CB 0.332 42.323 42.059 -0.113 0.000 1.143 37 L HN 0.668 nan 8.230 nan 0.000 0.452 38 I N 6.587 127.114 120.570 -0.071 0.000 2.529 38 I HA 0.323 4.494 4.170 0.002 0.000 0.284 38 I C -0.593 175.490 176.117 -0.056 0.000 1.088 38 I CA -0.351 60.921 61.300 -0.048 0.000 1.062 38 I CB 2.115 40.101 38.000 -0.023 0.000 1.218 38 I HN 0.434 nan 8.210 nan 0.000 0.442 39 I N 6.152 126.693 120.570 -0.049 0.000 2.330 39 I HA 0.364 4.535 4.170 0.002 0.000 0.289 39 I C -0.251 175.891 176.117 0.041 0.000 1.001 39 I CA -0.494 60.799 61.300 -0.012 0.000 1.193 39 I CB 1.371 39.367 38.000 -0.007 0.000 1.345 39 I HN 0.362 nan 8.210 nan 0.000 0.461 40 K N 5.343 125.772 120.400 0.047 0.000 2.545 40 K HA 0.374 4.695 4.320 0.002 0.000 0.252 40 K C -0.894 175.734 176.600 0.047 0.000 0.948 40 K CA -0.367 55.944 56.287 0.041 0.000 0.827 40 K CB 0.776 33.290 32.500 0.023 0.000 1.128 40 K HN 0.455 nan 8.250 nan 0.000 0.429 41 D N 3.866 124.292 120.400 0.044 0.000 2.716 41 D HA -0.178 4.463 4.640 0.002 0.000 0.239 41 D C -0.491 175.834 176.300 0.042 0.000 1.125 41 D CA 1.328 55.347 54.000 0.032 0.000 0.681 41 D CB -0.633 40.180 40.800 0.022 0.000 1.070 41 D HN 0.855 nan 8.370 nan 0.000 0.432 42 R N -3.463 117.078 120.500 0.067 0.000 3.977 42 R HA -0.241 4.100 4.340 0.002 0.000 0.428 42 R C -0.152 176.250 176.300 0.169 0.000 1.079 42 R CA 1.255 57.397 56.100 0.070 0.000 1.269 42 R CB -1.552 28.732 30.300 -0.027 0.000 1.856 42 R HN 0.286 nan 8.270 nan 0.000 0.551 43 V N 0.871 120.865 119.914 0.133 0.000 2.439 43 V HA 0.671 4.792 4.120 0.002 0.000 0.282 43 V C 0.344 176.482 176.094 0.073 0.000 1.039 43 V CA -0.061 62.299 62.300 0.099 0.000 0.913 43 V CB 1.630 33.484 31.823 0.052 0.000 0.983 43 V HN 0.269 nan 8.190 nan 0.000 0.460 44 A N 6.240 129.077 122.820 0.028 0.000 2.291 44 A HA 0.773 5.094 4.320 0.002 0.000 0.311 44 A C -0.289 177.262 177.584 -0.056 0.000 1.224 44 A CA -0.750 51.242 52.037 -0.075 0.000 0.821 44 A CB 0.689 19.555 19.000 -0.223 0.000 1.172 44 A HN 0.867 nan 8.150 nan 0.000 0.494 45 K N 1.004 121.373 120.400 -0.051 0.000 2.340 45 K HA 0.829 5.150 4.320 0.002 0.000 0.244 45 K C -1.271 175.301 176.600 -0.047 0.000 0.973 45 K CA -0.819 55.447 56.287 -0.034 0.000 0.828 45 K CB 2.069 34.562 32.500 -0.013 0.000 1.226 45 K HN 0.209 nan 8.250 nan 0.000 0.437 46 V N 1.343 121.236 119.914 -0.034 0.000 2.459 46 V HA 0.194 4.315 4.120 0.002 0.000 0.295 46 V C -0.253 175.831 176.094 -0.017 0.000 1.029 46 V CA -0.825 61.452 62.300 -0.039 0.000 0.874 46 V CB 1.450 33.245 31.823 -0.046 0.000 0.985 46 V HN 0.770 nan 8.190 nan 0.000 0.438 47 E N 2.523 122.716 120.200 -0.012 0.000 1.893 47 E HA 0.132 4.483 4.350 0.002 0.000 0.269 47 E C 0.223 176.831 176.600 0.012 0.000 1.129 47 E CA -0.025 56.377 56.400 0.004 0.000 0.904 47 E CB 1.136 30.842 29.700 0.010 0.000 1.077 47 E HN 0.670 nan 8.360 nan 0.000 0.407 48 S N 3.203 118.911 115.700 0.012 0.000 2.593 48 S HA -0.069 4.402 4.470 0.002 0.000 0.300 48 S C 1.726 176.344 174.600 0.031 0.000 1.267 48 S CA -0.383 57.829 58.200 0.019 0.000 1.065 48 S CB 0.113 63.324 63.200 0.019 0.000 0.807 48 S HN 0.513 nan 8.310 nan 0.000 0.499 49 I N 3.093 123.690 120.570 0.046 0.000 2.194 49 I HA -0.029 4.142 4.170 0.002 0.000 0.246 49 I C 1.209 177.348 176.117 0.036 0.000 1.093 49 I CA 1.240 62.572 61.300 0.053 0.000 1.355 49 I CB -0.501 37.544 38.000 0.076 0.000 1.046 49 I HN 0.550 nan 8.210 nan 0.000 0.413 50 S N 2.134 117.853 115.700 0.032 0.000 2.252 50 S HA 0.508 4.979 4.470 0.002 0.000 0.187 50 S C -2.382 172.231 174.600 0.022 0.000 1.587 50 S CA -1.445 56.770 58.200 0.025 0.000 1.215 50 S CB 0.112 63.327 63.200 0.025 0.000 1.085 50 S HN -0.002 nan 8.310 nan 0.000 0.466 51 P HA 0.284 nan 4.420 nan 0.000 0.270 51 P C -0.764 176.547 177.300 0.018 0.000 1.223 51 P CA -0.267 62.844 63.100 0.018 0.000 0.785 51 P CB 0.458 32.168 31.700 0.017 0.000 0.923 52 I N 3.282 123.863 120.570 0.017 0.000 2.328 52 I HA 0.256 4.427 4.170 0.002 0.000 0.287 52 I C -1.992 174.136 176.117 0.019 0.000 1.012 52 I CA -2.344 58.967 61.300 0.017 0.000 1.195 52 I CB 1.097 39.106 38.000 0.015 0.000 1.350 52 I HN 0.206 nan 8.210 nan 0.000 0.464 53 P HA 0.072 nan 4.420 nan 0.000 0.267 53 P C -0.745 176.570 177.300 0.025 0.000 1.200 53 P CA -0.058 63.058 63.100 0.027 0.000 0.772 53 P CB 0.550 32.272 31.700 0.036 0.000 0.855 54 E N 2.081 122.296 120.200 0.026 0.000 2.274 54 E HA 0.258 4.609 4.350 0.002 0.000 0.269 54 E C -0.478 176.138 176.600 0.026 0.000 0.891 54 E CA -0.611 55.803 56.400 0.024 0.000 0.784 54 E CB 1.097 30.809 29.700 0.020 0.000 1.225 54 E HN 0.291 nan 8.360 nan 0.000 0.412 55 I N 2.929 123.515 120.570 0.027 0.000 2.634 55 I HA 0.311 4.482 4.170 0.002 0.000 0.284 55 I C 0.293 176.424 176.117 0.023 0.000 1.124 55 I CA -0.211 61.107 61.300 0.029 0.000 1.417 55 I CB 0.573 38.590 38.000 0.028 0.000 1.396 55 I HN 0.274 nan 8.210 nan 0.000 0.571 56 V N 4.660 124.589 119.914 0.024 0.000 3.242 56 V HA 0.182 4.303 4.120 0.002 0.000 0.298 56 V C -0.326 175.780 176.094 0.020 0.000 1.352 56 V CA -1.177 61.135 62.300 0.020 0.000 1.052 56 V CB 2.842 34.676 31.823 0.018 0.000 1.101 56 V HN 0.710 nan 8.190 nan 0.000 0.446 57 K N 1.891 122.301 120.400 0.017 0.000 2.437 57 K HA 0.339 4.660 4.320 0.002 0.000 0.277 57 K C 0.970 177.580 176.600 0.017 0.000 1.073 57 K CA 1.185 57.482 56.287 0.016 0.000 1.105 57 K CB -0.047 32.461 32.500 0.012 0.000 0.881 57 K HN 1.196 nan 8.250 nan 0.000 0.475 58 G N 2.867 111.678 108.800 0.020 0.000 2.284 58 G HA2 -0.170 3.791 3.960 0.002 0.000 0.201 58 G HA3 -0.170 3.791 3.960 0.002 0.000 0.201 58 G C -0.225 174.691 174.900 0.028 0.000 0.998 58 G CA -0.480 44.632 45.100 0.021 0.000 0.651 58 G HN 0.599 nan 8.290 nan 0.000 0.489 59 D N 0.286 120.706 120.400 0.033 0.000 2.354 59 D HA 0.547 5.188 4.640 0.002 0.000 0.247 59 D C 0.346 176.685 176.300 0.065 0.000 1.138 59 D CA -0.096 53.932 54.000 0.047 0.000 0.958 59 D CB 1.951 42.780 40.800 0.049 0.000 1.144 59 D HN 0.165 nan 8.370 nan 0.000 0.458 60 V N 1.429 121.401 119.914 0.096 0.000 2.398 60 V HA 0.395 4.516 4.120 0.002 0.000 0.286 60 V C 0.515 176.746 176.094 0.227 0.000 1.026 60 V CA -0.623 61.765 62.300 0.146 0.000 0.868 60 V CB 1.396 33.319 31.823 0.166 0.000 0.982 60 V HN 0.433 nan 8.190 nan 0.000 0.443 61 V N 3.504 123.508 119.914 0.150 0.000 3.229 61 V HA 0.844 4.965 4.120 0.002 0.000 0.310 61 V C -0.909 175.091 176.094 -0.157 0.000 1.206 61 V CA -1.057 61.278 62.300 0.057 0.000 1.051 61 V CB 2.127 33.949 31.823 -0.001 0.000 1.183 61 V HN 0.689 nan 8.190 nan 0.000 0.466 62 L N 1.464 122.475 121.223 -0.354 0.000 2.563 62 L HA 0.885 5.226 4.340 0.002 0.000 0.259 62 L C -0.117 176.540 176.870 -0.354 0.000 1.034 62 L CA 0.545 55.035 54.840 -0.585 0.000 0.899 62 L CB 0.673 41.952 42.059 -1.300 0.000 1.159 62 L HN 1.171 nan 8.230 nan 0.000 0.456 63 G N 2.559 111.216 108.800 -0.238 0.000 2.597 63 G HA2 0.654 4.615 3.960 0.002 0.000 0.317 63 G HA3 0.654 4.615 3.960 0.002 0.000 0.317 63 G C -1.514 173.289 174.900 -0.161 0.000 1.230 63 G CA -0.878 44.122 45.100 -0.168 0.000 0.996 63 G HN 0.568 nan 8.290 nan 0.000 0.490 64 R N -0.381 120.038 120.500 -0.136 0.000 2.562 64 R HA 0.490 4.831 4.340 0.002 0.000 0.298 64 R C -0.807 175.421 176.300 -0.121 0.000 0.961 64 R CA -0.651 55.365 56.100 -0.140 0.000 0.881 64 R CB 2.041 32.248 30.300 -0.155 0.000 1.159 64 R HN 0.443 nan 8.270 nan 0.000 0.450 65 V N 6.693 126.534 119.914 -0.122 0.000 2.446 65 V HA 0.075 4.196 4.120 0.002 0.000 0.276 65 V C 0.650 176.657 176.094 -0.146 0.000 1.030 65 V CA 0.355 62.603 62.300 -0.087 0.000 1.033 65 V CB 1.079 32.876 31.823 -0.042 0.000 0.993 65 V HN 0.721 nan 8.190 nan 0.000 0.477 66 V N 2.381 122.263 119.914 -0.053 0.000 3.661 66 V HA 0.536 4.657 4.120 0.002 0.000 0.271 66 V C 0.369 176.604 176.094 0.235 0.000 1.315 66 V CA 0.670 62.961 62.300 -0.016 0.000 1.072 66 V CB 0.117 31.931 31.823 -0.014 0.000 0.830 66 V HN 0.837 nan 8.190 nan 0.000 0.443 67 D N -0.845 119.670 120.400 0.191 0.000 2.654 67 D HA 0.607 5.248 4.640 0.002 0.000 0.231 67 D C -1.602 174.763 176.300 0.108 0.000 1.239 67 D CA -0.280 53.822 54.000 0.171 0.000 0.790 67 D CB 2.161 43.017 40.800 0.092 0.000 1.480 67 D HN 0.142 nan 8.370 nan 0.000 0.442 68 L N 2.311 123.572 121.223 0.063 0.000 2.408 68 L HA 0.600 4.941 4.340 0.002 0.000 0.268 68 L C 0.340 177.211 176.870 0.001 0.000 0.986 68 L CA -0.577 54.280 54.840 0.028 0.000 0.820 68 L CB 2.124 44.199 42.059 0.026 0.000 1.303 68 L HN 0.437 nan 8.230 nan 0.000 0.411 69 R N 2.312 122.808 120.500 -0.006 0.000 2.642 69 R HA 0.317 4.658 4.340 0.002 0.000 0.435 69 R C 0.270 176.556 176.300 -0.023 0.000 1.046 69 R CA -0.103 55.989 56.100 -0.012 0.000 1.103 69 R CB 0.510 30.808 30.300 -0.004 0.000 1.425 69 R HN 0.827 nan 8.270 nan 0.000 0.586 70 N N -0.439 118.244 118.700 -0.029 0.000 2.568 70 N HA -0.374 4.367 4.740 0.002 0.000 0.218 70 N C 1.123 176.588 175.510 -0.074 0.000 0.244 70 N CA 1.866 54.892 53.050 -0.039 0.000 4.081 70 N CB -1.182 37.289 38.487 -0.026 0.000 0.872 70 N HN 0.172 nan 8.380 nan 0.000 0.235 71 S N 0.511 116.164 115.700 -0.078 0.000 2.343 71 S HA 0.037 4.508 4.470 0.002 0.000 0.212 71 S C 0.716 175.172 174.600 -0.239 0.000 1.033 71 S CA 1.338 59.446 58.200 -0.154 0.000 1.004 71 S CB -0.106 63.062 63.200 -0.053 0.000 0.977 71 S HN 0.410 nan 8.310 nan 0.000 0.427 72 I N -0.353 120.155 120.570 -0.102 0.000 2.607 72 I HA 0.773 4.944 4.170 0.002 0.000 0.305 72 I C -0.632 175.470 176.117 -0.025 0.000 0.995 72 I CA -1.034 60.234 61.300 -0.055 0.000 1.148 72 I CB 1.040 39.062 38.000 0.038 0.000 1.323 72 I HN 0.306 nan 8.210 nan 0.000 0.461 73 A N 7.001 129.813 122.820 -0.012 0.000 2.342 73 A HA 0.701 5.022 4.320 0.002 0.000 0.323 73 A C -0.715 176.877 177.584 0.013 0.000 1.125 73 A CA -0.765 51.274 52.037 0.004 0.000 0.785 73 A CB 1.144 20.145 19.000 0.001 0.000 1.221 73 A HN 0.794 nan 8.150 nan 0.000 0.463 74 L N 2.624 123.860 121.223 0.022 0.000 2.276 74 L HA 0.414 4.755 4.340 0.002 0.000 0.286 74 L C -1.093 175.779 176.870 0.002 0.000 1.061 74 L CA -0.369 54.481 54.840 0.017 0.000 0.807 74 L CB 0.979 43.054 42.059 0.026 0.000 1.177 74 L HN 0.550 nan 8.230 nan 0.000 0.429 75 I N 2.779 123.342 120.570 -0.011 0.000 2.447 75 I HA 0.116 4.287 4.170 0.002 0.000 0.287 75 I C 0.154 176.248 176.117 -0.037 0.000 1.023 75 I CA -0.410 60.870 61.300 -0.033 0.000 1.083 75 I CB 2.044 40.021 38.000 -0.038 0.000 1.245 75 I HN 0.523 nan 8.210 nan 0.000 0.434 76 E N 6.751 126.920 120.200 -0.052 0.000 2.070 76 E HA 0.348 4.699 4.350 0.002 0.000 0.282 76 E C -1.072 175.489 176.600 -0.065 0.000 1.104 76 E CA -0.613 55.757 56.400 -0.050 0.000 0.876 76 E CB 0.791 30.461 29.700 -0.051 0.000 1.055 76 E HN 0.314 nan 8.360 nan 0.000 0.401 77 V N 4.095 123.977 119.914 -0.053 0.000 2.521 77 V HA -0.012 4.109 4.120 0.002 0.000 0.286 77 V C 1.239 177.297 176.094 -0.060 0.000 1.034 77 V CA 0.721 62.984 62.300 -0.062 0.000 1.045 77 V CB 0.864 32.665 31.823 -0.037 0.000 0.974 77 V HN 0.894 nan 8.190 nan 0.000 0.480 78 S N 2.530 118.177 115.700 -0.087 0.000 2.578 78 S HA 0.282 4.753 4.470 0.002 0.000 0.228 78 S C 0.457 175.032 174.600 -0.041 0.000 1.022 78 S CA 0.147 58.305 58.200 -0.069 0.000 0.967 78 S CB 0.449 63.594 63.200 -0.092 0.000 0.914 78 S HN 0.654 nan 8.310 nan 0.000 0.515 79 S N 0.480 116.156 115.700 -0.040 0.000 2.550 79 S HA 0.516 4.987 4.470 0.002 0.000 0.270 79 S C -1.533 173.145 174.600 0.131 0.000 1.145 79 S CA -0.915 57.319 58.200 0.055 0.000 0.852 79 S CB 2.039 65.289 63.200 0.084 0.000 1.119 79 S HN 0.427 nan 8.310 nan 0.000 0.465 80 K N 1.466 121.980 120.400 0.190 0.000 2.182 80 K HA 0.412 4.733 4.320 0.002 0.000 0.262 80 K C -0.583 176.181 176.600 0.272 0.000 0.957 80 K CA -0.706 55.700 56.287 0.199 0.000 0.842 80 K CB 1.126 33.690 32.500 0.106 0.000 1.099 80 K HN 0.538 nan 8.250 nan 0.000 0.438 81 K N 2.276 122.828 120.400 0.252 0.000 2.326 81 K HA 0.125 4.446 4.320 0.002 0.000 0.275 81 K C 0.533 177.067 176.600 -0.110 0.000 1.018 81 K CA 1.232 57.504 56.287 -0.024 0.000 0.962 81 K CB 0.431 32.874 32.500 -0.096 0.000 0.953 81 K HN 0.840 nan 8.250 nan 0.000 0.475 82 G N 2.710 111.368 108.800 -0.238 0.000 2.245 82 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 82 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 82 G C -0.111 174.749 174.900 -0.068 0.000 0.985 82 G CA 0.497 45.506 45.100 -0.153 0.000 0.625 82 G HN 0.655 nan 8.290 nan 0.000 0.536 83 E N 0.425 120.614 120.200 -0.018 0.000 2.092 83 E HA 0.379 4.730 4.350 0.002 0.000 0.271 83 E C 1.160 177.783 176.600 0.038 0.000 0.919 83 E CA -0.493 55.914 56.400 0.012 0.000 0.760 83 E CB 0.374 30.091 29.700 0.028 0.000 1.106 83 E HN 0.318 nan 8.360 nan 0.000 0.408 84 N N 2.317 121.032 118.700 0.025 0.000 2.223 84 N HA -0.124 4.617 4.740 0.002 0.000 0.185 84 N C 0.556 176.098 175.510 0.053 0.000 1.016 84 N CA 0.712 53.788 53.050 0.043 0.000 0.863 84 N CB 0.292 38.793 38.487 0.024 0.000 0.983 84 N HN 0.311 nan 8.380 nan 0.000 0.429 85 R N 1.209 121.733 120.500 0.040 0.000 2.594 85 R HA 0.098 4.439 4.340 0.002 0.000 0.272 85 R C -0.106 176.218 176.300 0.041 0.000 1.074 85 R CA -0.161 55.960 56.100 0.035 0.000 1.105 85 R CB 0.615 30.930 30.300 0.026 0.000 1.008 85 R HN -0.007 nan 8.270 nan 0.000 0.472 86 G N 4.910 113.730 108.800 0.032 0.000 2.334 86 G HA2 0.204 4.165 3.960 0.002 0.000 0.261 86 G HA3 0.204 4.165 3.960 0.002 0.000 0.261 86 G C -2.278 172.637 174.900 0.024 0.000 1.257 86 G CA -0.819 44.298 45.100 0.028 0.000 0.935 86 G HN 0.420 nan 8.290 nan 0.000 0.480 87 P HA 0.105 nan 4.420 nan 0.000 0.272 87 P C 1.078 178.387 177.300 0.015 0.000 1.240 87 P CA -0.280 62.834 63.100 0.023 0.000 0.791 87 P CB 1.067 32.784 31.700 0.027 0.000 0.978 88 S N 0.112 115.820 115.700 0.013 0.000 2.427 88 S HA -0.070 4.401 4.470 0.002 0.000 0.224 88 S C 1.118 175.722 174.600 0.007 0.000 1.047 88 S CA 0.419 58.624 58.200 0.008 0.000 0.953 88 S CB -0.945 62.260 63.200 0.008 0.000 0.824 88 S HN 0.533 nan 8.310 nan 0.000 0.502 89 N N 2.188 120.894 118.700 0.009 0.000 2.362 89 N HA 0.013 4.754 4.740 0.002 0.000 0.211 89 N C 0.310 175.823 175.510 0.005 0.000 1.170 89 N CA -0.277 52.777 53.050 0.007 0.000 0.828 89 N CB -0.647 37.846 38.487 0.009 0.000 1.034 89 N HN 0.539 nan 8.380 nan 0.000 0.475 90 R N 0.240 120.742 120.500 0.004 0.000 2.698 90 R HA 0.339 4.680 4.340 0.002 0.000 0.266 90 R C 0.177 176.474 176.300 -0.006 0.000 1.026 90 R CA 0.964 57.063 56.100 -0.002 0.000 1.102 90 R CB -0.011 30.287 30.300 -0.003 0.000 0.978 90 R HN 0.338 nan 8.270 nan 0.000 0.436 91 G N 2.828 111.621 108.800 -0.012 0.000 2.398 91 G HA2 0.078 4.039 3.960 0.002 0.000 0.251 91 G HA3 0.078 4.039 3.960 0.002 0.000 0.251 91 G C -1.549 173.342 174.900 -0.015 0.000 1.277 91 G CA -0.684 44.408 45.100 -0.012 0.000 0.927 91 G HN 0.534 nan 8.290 nan 0.000 0.477 92 I N 1.682 122.247 120.570 -0.009 0.000 2.532 92 I HA 0.629 4.800 4.170 0.002 0.000 0.292 92 I C 0.925 177.040 176.117 -0.004 0.000 1.014 92 I CA 0.757 62.052 61.300 -0.008 0.000 1.340 92 I CB 1.452 39.451 38.000 -0.002 0.000 1.422 92 I HN 0.992 nan 8.210 nan 0.000 0.528 93 G N 6.872 115.669 108.800 -0.004 0.000 2.706 93 G HA2 0.599 4.560 3.960 0.002 0.000 0.297 93 G HA3 0.599 4.560 3.960 0.002 0.000 0.297 93 G C -1.337 173.567 174.900 0.006 0.000 1.403 93 G CA -0.456 44.645 45.100 0.002 0.000 0.954 93 G HN 0.558 nan 8.290 nan 0.000 0.500 94 I N 0.289 120.869 120.570 0.017 0.000 2.525 94 I HA 0.868 5.039 4.170 0.002 0.000 0.301 94 I C -1.701 174.436 176.117 0.033 0.000 0.992 94 I CA -1.434 59.881 61.300 0.026 0.000 1.162 94 I CB 1.737 39.761 38.000 0.039 0.000 1.332 94 I HN 0.407 nan 8.210 nan 0.000 0.458 95 L N 6.120 127.361 121.223 0.031 0.000 2.372 95 L HA 0.494 4.835 4.340 0.002 0.000 0.273 95 L C -0.632 176.268 176.870 0.049 0.000 0.989 95 L CA -0.248 54.614 54.840 0.036 0.000 0.841 95 L CB 1.068 43.133 42.059 0.010 0.000 1.225 95 L HN 0.832 nan 8.230 nan 0.000 0.414 96 H N 2.310 121.372 119.070 -0.013 0.000 2.679 96 H HA 0.167 4.725 4.556 0.002 0.000 0.369 96 H C 1.208 176.524 175.328 -0.021 0.000 1.178 96 H CA 1.020 57.063 56.048 -0.007 0.000 1.419 96 H CB 1.461 31.223 29.762 0.000 0.000 1.458 96 H HN 0.561 nan 8.280 nan 0.000 0.605 97 V N 2.127 121.714 119.914 -0.544 0.000 2.546 97 V HA -0.238 3.883 4.120 0.002 0.000 0.254 97 V C 1.633 177.695 176.094 -0.052 0.000 1.076 97 V CA 2.717 64.876 62.300 -0.234 0.000 1.087 97 V CB -0.977 30.701 31.823 -0.243 0.000 0.674 97 V HN 0.860 nan 8.190 nan 0.000 0.470 98 S N 0.275 116.067 115.700 0.153 0.000 2.336 98 S HA -0.126 4.345 4.470 0.002 0.000 0.216 98 S C 1.848 176.250 174.600 -0.329 0.000 1.032 98 S CA 1.181 59.242 58.200 -0.233 0.000 0.973 98 S CB -1.068 62.168 63.200 0.060 0.000 0.888 98 S HN 0.664 nan 8.310 nan 0.000 0.455 99 N N 1.954 120.598 118.700 -0.094 0.000 2.635 99 N HA -0.049 4.692 4.740 0.002 0.000 0.191 99 N C 1.737 177.196 175.510 -0.085 0.000 1.155 99 N CA 0.996 53.995 53.050 -0.085 0.000 0.927 99 N CB -0.149 38.329 38.487 -0.014 0.000 0.976 99 N HN 0.551 nan 8.380 nan 0.000 0.448 100 V N -0.804 119.046 119.914 -0.105 0.000 2.346 100 V HA -0.039 4.082 4.120 0.002 0.000 0.244 100 V C 1.282 177.333 176.094 -0.071 0.000 1.037 100 V CA 1.874 64.131 62.300 -0.071 0.000 1.029 100 V CB 0.059 31.848 31.823 -0.057 0.000 0.663 100 V HN -0.040 nan 8.190 nan 0.000 0.454 101 D N -1.933 118.401 120.400 -0.109 0.000 2.525 101 D HA 0.139 4.780 4.640 0.002 0.000 0.231 101 D C 1.338 177.594 176.300 -0.075 0.000 1.216 101 D CA 0.846 54.805 54.000 -0.069 0.000 0.813 101 D CB 0.691 41.469 40.800 -0.037 0.000 1.108 101 D HN 0.601 nan 8.370 nan 0.000 0.524 102 E N -0.678 119.431 120.200 -0.153 0.000 4.807 102 E HA -0.275 4.076 4.350 0.002 0.000 0.171 102 E C 1.591 178.193 176.600 0.003 0.000 1.266 102 E CA 2.367 58.702 56.400 -0.108 0.000 2.327 102 E CB -1.714 27.969 29.700 -0.028 0.000 1.829 102 E HN 0.251 nan 8.360 nan 0.000 0.414 103 G N -0.687 108.134 108.800 0.036 0.000 2.501 103 G HA2 0.034 3.994 3.960 0.002 0.000 0.220 103 G HA3 0.034 3.994 3.960 0.002 0.000 0.220 103 G C -0.048 174.979 174.900 0.212 0.000 1.114 103 G CA 0.989 46.153 45.100 0.106 0.000 0.757 103 G HN 0.558 nan 8.290 nan 0.000 0.559 104 Y N -3.191 117.121 120.300 0.021 0.000 2.533 104 Y HA -0.162 4.389 4.550 0.002 0.000 0.021 104 Y C -0.043 175.866 175.900 0.015 0.000 1.731 104 Y CA -0.140 57.974 58.100 0.023 0.000 1.401 104 Y CB -0.738 37.737 38.460 0.025 0.000 2.048 104 Y HN 0.135 nan 8.280 nan 0.000 0.258 105 V N 3.939 123.958 119.914 0.174 0.000 2.962 105 V HA 0.409 4.530 4.120 0.002 0.000 0.313 105 V C 0.414 176.573 176.094 0.108 0.000 1.099 105 V CA -0.542 61.818 62.300 0.100 0.000 0.971 105 V CB 2.025 33.871 31.823 0.038 0.000 1.028 105 V HN 0.746 nan 8.190 nan 0.000 0.430 106 K N 1.365 121.804 120.400 0.066 0.000 2.166 106 K HA 0.049 4.370 4.320 0.002 0.000 0.201 106 K C 1.296 177.912 176.600 0.027 0.000 1.052 106 K CA 1.062 57.379 56.287 0.049 0.000 0.969 106 K CB 0.225 32.744 32.500 0.032 0.000 0.761 106 K HN 0.776 nan 8.250 nan 0.000 0.459 107 E N 1.231 121.442 120.200 0.018 0.000 2.122 107 E HA -0.063 4.288 4.350 0.002 0.000 0.190 107 E C 1.418 178.014 176.600 -0.006 0.000 0.977 107 E CA 0.488 56.892 56.400 0.005 0.000 0.820 107 E CB -0.282 29.421 29.700 0.005 0.000 0.770 107 E HN 0.139 nan 8.360 nan 0.000 0.462 108 I N 0.627 121.192 120.570 -0.008 0.000 3.969 108 I HA -0.328 3.843 4.170 0.002 0.000 0.133 108 I C 0.804 176.913 176.117 -0.014 0.000 0.412 108 I CA 1.321 62.605 61.300 -0.026 0.000 1.227 108 I CB -1.490 36.477 38.000 -0.055 0.000 1.082 108 I HN 0.298 nan 8.210 nan 0.000 0.204 109 S N 0.277 115.973 115.700 -0.007 0.000 2.624 109 S HA 0.310 4.781 4.470 0.002 0.000 0.263 109 S C 1.215 175.819 174.600 0.007 0.000 1.287 109 S CA 0.919 59.121 58.200 0.003 0.000 0.990 109 S CB 1.534 64.734 63.200 0.001 0.000 0.950 109 S HN 0.490 nan 8.310 nan 0.000 0.561 110 E N 0.392 120.600 120.200 0.013 0.000 4.625 110 E HA -0.308 4.043 4.350 0.002 0.000 0.165 110 E C 1.345 177.954 176.600 0.015 0.000 1.173 110 E CA 1.923 58.331 56.400 0.014 0.000 2.452 110 E CB -2.007 27.698 29.700 0.008 0.000 1.745 110 E HN 0.775 nan 8.360 nan 0.000 0.486 111 A N 2.023 124.849 122.820 0.009 0.000 1.849 111 A HA -0.036 4.285 4.320 0.002 0.000 0.217 111 A C 1.777 179.372 177.584 0.017 0.000 1.202 111 A CA 2.781 54.823 52.037 0.008 0.000 0.629 111 A CB -0.537 18.462 19.000 -0.002 0.000 0.834 111 A HN 0.856 nan 8.150 nan 0.000 0.447 112 V N -0.698 119.226 119.914 0.017 0.000 2.409 112 V HA 0.675 4.796 4.120 0.002 0.000 0.291 112 V C 0.706 176.824 176.094 0.040 0.000 1.020 112 V CA -0.185 62.130 62.300 0.024 0.000 0.848 112 V CB 0.710 32.540 31.823 0.012 0.000 0.990 112 V HN 0.661 nan 8.190 nan 0.000 0.430 113 G N 5.210 114.041 108.800 0.052 0.000 2.820 113 G HA2 0.168 4.129 3.960 0.002 0.000 0.158 113 G HA3 0.168 4.129 3.960 0.002 0.000 0.158 113 G C -0.900 174.086 174.900 0.143 0.000 1.715 113 G CA 0.295 45.445 45.100 0.083 0.000 1.057 113 G HN 1.027 nan 8.290 nan 0.000 0.525 114 Y N -1.109 119.189 120.300 -0.003 0.000 2.386 114 Y HA 0.458 5.009 4.550 0.001 0.000 0.334 114 Y C 0.467 176.361 175.900 -0.011 0.000 1.002 114 Y CA -0.981 57.113 58.100 -0.009 0.000 1.068 114 Y CB 1.097 39.552 38.460 -0.008 0.000 1.203 114 Y HN 0.407 nan 8.280 nan 0.000 0.443 115 L N 3.110 124.002 121.223 -0.551 0.000 5.044 115 L HA -0.255 4.086 4.340 0.002 0.000 0.412 115 L C -0.613 176.139 176.870 -0.196 0.000 0.971 115 L CA 1.110 55.702 54.840 -0.413 0.000 1.411 115 L CB -1.090 40.770 42.059 -0.330 0.000 1.884 115 L HN 0.757 nan 8.230 nan 0.000 0.631 116 D N 1.676 122.000 120.400 -0.126 0.000 2.256 116 D HA 0.476 5.117 4.640 0.002 0.000 0.250 116 D C 0.308 176.547 176.300 -0.100 0.000 1.093 116 D CA -0.361 53.592 54.000 -0.077 0.000 0.882 116 D CB 1.304 42.100 40.800 -0.007 0.000 1.185 116 D HN 0.239 nan 8.370 nan 0.000 0.437 117 I N 1.209 121.706 120.570 -0.123 0.000 2.519 117 I HA 0.305 4.476 4.170 0.002 0.000 0.287 117 I C 0.223 176.259 176.117 -0.135 0.000 1.047 117 I CA -0.802 60.406 61.300 -0.153 0.000 1.381 117 I CB 0.631 38.518 38.000 -0.188 0.000 1.417 117 I HN 0.350 nan 8.210 nan 0.000 0.540 118 L N 3.405 124.542 121.223 -0.144 0.000 2.465 118 L HA 0.608 4.949 4.340 0.002 0.000 0.257 118 L C -0.941 175.849 176.870 -0.134 0.000 0.988 118 L CA -1.020 53.758 54.840 -0.102 0.000 0.827 118 L CB 1.947 43.974 42.059 -0.053 0.000 1.397 118 L HN 0.585 nan 8.230 nan 0.000 0.410 119 K N 1.965 122.321 120.400 -0.075 0.000 2.334 119 K HA 0.890 5.211 4.320 0.002 0.000 0.265 119 K C -0.896 175.710 176.600 0.010 0.000 1.039 119 K CA -0.303 55.957 56.287 -0.044 0.000 0.920 119 K CB 1.711 34.250 32.500 0.065 0.000 1.160 119 K HN 0.890 nan 8.250 nan 0.000 0.451 120 A N 3.398 126.216 122.820 -0.004 0.000 2.282 120 A HA 0.581 4.902 4.320 0.002 0.000 0.324 120 A C -0.758 176.846 177.584 0.034 0.000 1.119 120 A CA -1.044 51.000 52.037 0.012 0.000 0.880 120 A CB 0.983 19.980 19.000 -0.005 0.000 1.294 120 A HN 0.901 nan 8.150 nan 0.000 0.493 121 R N 0.134 120.652 120.500 0.030 0.000 2.428 121 R HA 0.554 4.895 4.340 0.002 0.000 0.294 121 R C -1.200 175.116 176.300 0.025 0.000 1.000 121 R CA -0.380 55.741 56.100 0.035 0.000 0.960 121 R CB 1.089 31.408 30.300 0.031 0.000 1.076 121 R HN 0.452 nan 8.270 nan 0.000 0.475 122 V N 5.536 125.468 119.914 0.029 0.000 2.614 122 V HA 0.271 4.392 4.120 0.002 0.000 0.291 122 V C -0.071 176.034 176.094 0.018 0.000 1.049 122 V CA 0.088 62.401 62.300 0.022 0.000 1.038 122 V CB 0.974 32.812 31.823 0.026 0.000 0.980 122 V HN 0.703 nan 8.190 nan 0.000 0.481 123 I N 3.849 124.427 120.570 0.014 0.000 2.724 123 I HA 0.657 4.828 4.170 0.002 0.000 0.284 123 I C -0.245 175.877 176.117 0.008 0.000 1.388 123 I CA 1.014 62.320 61.300 0.010 0.000 1.081 123 I CB 1.350 39.355 38.000 0.008 0.000 1.368 123 I HN 1.020 nan 8.210 nan 0.000 0.429 124 G N 5.699 114.503 108.800 0.007 0.000 2.719 124 G HA2 -0.152 3.809 3.960 0.002 0.000 0.686 124 G HA3 -0.152 3.809 3.960 0.002 0.000 0.686 124 G C 0.185 175.090 174.900 0.008 0.000 1.201 124 G CA -0.054 45.050 45.100 0.006 0.000 0.768 124 G HN 0.771 nan 8.290 nan 0.000 0.629 125 D N 0.678 121.082 120.400 0.007 0.000 2.104 125 D HA -0.114 4.527 4.640 0.002 0.000 0.194 125 D C 2.077 178.382 176.300 0.009 0.000 0.994 125 D CA 1.633 55.638 54.000 0.008 0.000 0.830 125 D CB -0.064 40.741 40.800 0.007 0.000 0.959 125 D HN 0.528 nan 8.370 nan 0.000 0.452 126 N N 0.888 119.593 118.700 0.008 0.000 2.680 126 N HA -0.008 4.733 4.740 0.002 0.000 0.197 126 N C 0.493 176.009 175.510 0.009 0.000 1.288 126 N CA 0.099 53.154 53.050 0.009 0.000 0.924 126 N CB 0.045 38.538 38.487 0.010 0.000 1.025 126 N HN 0.248 nan 8.380 nan 0.000 0.447 127 L N -1.120 120.109 121.223 0.009 0.000 4.406 127 L HA -0.278 4.063 4.340 0.002 0.000 0.406 127 L C -0.448 176.427 176.870 0.009 0.000 1.133 127 L CA 0.213 55.058 54.840 0.008 0.000 0.974 127 L CB -1.144 40.918 42.059 0.005 0.000 2.152 127 L HN 0.481 nan 8.230 nan 0.000 0.736 128 R N 0.718 121.225 120.500 0.011 0.000 2.484 128 R HA 0.438 4.779 4.340 0.002 0.000 0.293 128 R C 0.094 176.402 176.300 0.013 0.000 1.023 128 R CA -0.111 55.998 56.100 0.014 0.000 1.037 128 R CB 0.498 30.806 30.300 0.013 0.000 0.951 128 R HN 0.229 nan 8.270 nan 0.000 0.418 129 L N 1.174 122.405 121.223 0.013 0.000 2.376 129 L HA 0.570 4.911 4.340 0.002 0.000 0.267 129 L C 0.224 177.099 176.870 0.008 0.000 1.035 129 L CA -0.820 54.025 54.840 0.009 0.000 0.800 129 L CB 1.696 43.756 42.059 0.002 0.000 1.290 129 L HN 0.787 nan 8.230 nan 0.000 0.462 130 S N -1.939 113.764 115.700 0.005 0.000 2.643 130 S HA 0.617 5.088 4.470 0.002 0.000 0.270 130 S C -0.461 174.139 174.600 -0.000 0.000 1.166 130 S CA -0.593 57.606 58.200 -0.002 0.000 0.815 130 S CB 2.037 65.236 63.200 -0.002 0.000 1.139 130 S HN 0.586 nan 8.310 nan 0.000 0.472 131 T N -0.189 114.361 114.554 -0.007 0.000 3.515 131 T HA 0.141 4.492 4.350 0.002 0.000 0.306 131 T C 0.356 175.054 174.700 -0.005 0.000 0.881 131 T CA -0.475 61.624 62.100 -0.000 0.000 0.930 131 T CB -0.146 68.721 68.868 -0.002 0.000 1.206 131 T HN 0.652 nan 8.240 nan 0.000 0.662 132 K N 1.649 122.041 120.400 -0.014 0.000 2.589 132 K HA 0.126 4.447 4.320 0.002 0.000 0.192 132 K C 0.172 176.773 176.600 0.001 0.000 1.029 132 K CA 0.490 56.768 56.287 -0.015 0.000 1.031 132 K CB 0.034 32.519 32.500 -0.025 0.000 0.821 132 K HN 0.441 nan 8.250 nan 0.000 0.502 133 E N 1.604 121.809 120.200 0.008 0.000 2.134 133 E HA 0.067 4.418 4.350 0.002 0.000 0.278 133 E C 0.230 176.842 176.600 0.020 0.000 0.959 133 E CA -0.500 55.909 56.400 0.015 0.000 0.783 133 E CB 1.339 31.051 29.700 0.020 0.000 1.095 133 E HN 0.046 nan 8.360 nan 0.000 0.399 134 E N 2.316 122.528 120.200 0.019 0.000 2.253 134 E HA -0.288 4.063 4.350 0.002 0.000 0.202 134 E C 1.469 178.088 176.600 0.032 0.000 1.014 134 E CA 1.351 57.764 56.400 0.022 0.000 0.823 134 E CB 0.195 29.907 29.700 0.019 0.000 0.736 134 E HN 0.625 nan 8.360 nan 0.000 0.478 135 E N -0.692 119.529 120.200 0.035 0.000 2.107 135 E HA -0.095 4.256 4.350 0.002 0.000 0.191 135 E C 0.600 177.236 176.600 0.060 0.000 0.982 135 E CA 0.184 56.612 56.400 0.047 0.000 0.809 135 E CB 0.226 29.953 29.700 0.044 0.000 0.756 135 E HN 0.040 nan 8.360 nan 0.000 0.459 136 M N 0.046 119.677 119.600 0.052 0.000 2.157 136 M HA 0.348 4.829 4.480 0.002 0.000 0.304 136 M C 0.894 177.224 176.300 0.050 0.000 1.171 136 M CA 0.710 56.042 55.300 0.053 0.000 1.157 136 M CB 0.370 32.993 32.600 0.039 0.000 1.403 136 M HN 0.239 nan 8.290 nan 0.000 0.473 137 G N -0.441 108.386 108.800 0.045 0.000 2.346 137 G HA2 0.142 4.103 3.960 0.002 0.000 0.294 137 G HA3 0.142 4.103 3.960 0.002 0.000 0.294 137 G C -1.534 173.398 174.900 0.053 0.000 1.294 137 G CA -1.056 44.073 45.100 0.048 0.000 0.962 137 G HN 0.596 nan 8.290 nan 0.000 0.508 138 V N 1.490 121.454 119.914 0.084 0.000 2.740 138 V HA 0.215 4.335 4.120 0.002 0.000 0.303 138 V C 1.440 177.608 176.094 0.123 0.000 1.054 138 V CA -0.143 62.218 62.300 0.101 0.000 1.106 138 V CB 1.386 33.314 31.823 0.174 0.000 0.957 138 V HN 0.645 nan 8.190 nan 0.000 0.486 139 L N 3.763 124.958 121.223 -0.047 0.000 2.425 139 L HA 0.329 4.670 4.340 0.002 0.000 0.215 139 L C 0.868 177.322 176.870 -0.693 0.000 1.065 139 L CA 0.994 55.714 54.840 -0.201 0.000 0.842 139 L CB 0.145 42.107 42.059 -0.163 0.000 1.033 139 L HN 0.728 nan 8.230 nan 0.000 0.474 140 R N -0.218 119.938 120.500 -0.573 0.000 2.604 140 R HA 0.551 4.892 4.340 0.002 0.000 0.261 140 R C -2.139 174.063 176.300 -0.164 0.000 1.080 140 R CA -0.151 55.548 56.100 -0.669 0.000 0.917 140 R CB 1.982 32.027 30.300 -0.425 0.000 1.252 140 R HN -0.093 nan 8.270 nan 0.000 0.456 141 A N 4.528 127.376 122.820 0.048 0.000 2.475 141 A HA 0.720 5.041 4.320 0.002 0.000 0.301 141 A C -1.475 176.163 177.584 0.089 0.000 1.059 141 A CA -0.756 51.356 52.037 0.125 0.000 0.710 141 A CB 1.680 20.821 19.000 0.234 0.000 1.288 141 A HN 0.522 nan 8.150 nan 0.000 0.408 142 L N 1.003 122.261 121.223 0.057 0.000 2.346 142 L HA 0.425 4.766 4.340 0.002 0.000 0.276 142 L C -0.297 176.606 176.870 0.055 0.000 1.006 142 L CA -0.717 54.152 54.840 0.048 0.000 0.817 142 L CB 1.752 43.828 42.059 0.028 0.000 1.272 142 L HN 0.751 nan 8.230 nan 0.000 0.421 143 C N 0.839 120.168 119.300 0.048 0.000 2.604 143 C HA 0.124 4.585 4.460 0.002 0.000 0.396 143 C C 1.994 177.009 174.990 0.042 0.000 1.282 143 C CA -0.149 58.894 59.018 0.042 0.000 2.292 143 C CB 1.136 28.895 27.740 0.032 0.000 2.633 143 C HN 0.981 nan 8.230 nan 0.000 0.620 144 S N 1.993 117.716 115.700 0.038 0.000 2.395 144 S HA -0.123 4.348 4.470 0.002 0.000 0.225 144 S C 1.526 176.142 174.600 0.026 0.000 1.027 144 S CA 1.688 59.910 58.200 0.037 0.000 0.965 144 S CB -0.354 62.863 63.200 0.027 0.000 0.812 144 S HN 0.938 nan 8.310 nan 0.000 0.482 145 N N 1.465 120.177 118.700 0.020 0.000 2.176 145 N HA -0.087 4.654 4.740 0.002 0.000 0.187 145 N C 2.013 177.533 175.510 0.016 0.000 1.043 145 N CA 1.431 54.490 53.050 0.015 0.000 0.851 145 N CB -0.746 37.748 38.487 0.011 0.000 1.018 145 N HN 0.493 nan 8.380 nan 0.000 0.436 146 C N -0.965 118.346 119.300 0.018 0.000 2.457 146 C HA 0.286 4.747 4.460 0.002 0.000 0.278 146 C C 1.105 176.107 174.990 0.020 0.000 1.309 146 C CA -0.328 58.700 59.018 0.017 0.000 1.735 146 C CB -0.616 27.134 27.740 0.018 0.000 1.992 146 C HN 0.430 nan 8.230 nan 0.000 0.493 147 K N -0.232 120.183 120.400 0.025 0.000 3.529 147 K HA -0.164 4.157 4.320 0.002 0.000 0.313 147 K C 0.190 176.804 176.600 0.023 0.000 1.316 147 K CA 1.546 57.849 56.287 0.027 0.000 0.988 147 K CB -2.782 29.733 32.500 0.025 0.000 1.252 147 K HN 0.650 nan 8.250 nan 0.000 0.438 148 T N 1.716 116.283 114.554 0.023 0.000 2.856 148 T HA 0.059 4.410 4.350 0.002 0.000 0.306 148 T C 0.583 175.302 174.700 0.031 0.000 1.062 148 T CA -0.309 61.805 62.100 0.023 0.000 1.083 148 T CB 1.086 69.968 68.868 0.023 0.000 0.984 148 T HN 0.195 nan 8.240 nan 0.000 0.542 149 E N 2.763 122.982 120.200 0.032 0.000 2.290 149 E HA 0.091 4.442 4.350 0.002 0.000 0.277 149 E C 0.073 176.721 176.600 0.079 0.000 1.035 149 E CA -0.744 55.683 56.400 0.045 0.000 0.873 149 E CB 0.389 30.103 29.700 0.024 0.000 1.029 149 E HN 0.378 nan 8.360 nan 0.000 0.419 150 M N 3.355 123.029 119.600 0.124 0.000 2.252 150 M HA 0.067 4.548 4.480 0.002 0.000 0.333 150 M C 0.041 176.452 176.300 0.185 0.000 1.111 150 M CA 0.000 55.382 55.300 0.135 0.000 1.140 150 M CB 0.643 33.328 32.600 0.141 0.000 1.538 150 M HN 0.354 nan 8.290 nan 0.000 0.448 151 V N 3.767 123.739 119.914 0.096 0.000 2.630 151 V HA 0.375 4.496 4.120 0.002 0.000 0.305 151 V C 0.218 176.318 176.094 0.010 0.000 1.046 151 V CA -0.828 61.529 62.300 0.095 0.000 0.934 151 V CB 1.770 33.626 31.823 0.055 0.000 1.003 151 V HN 0.750 nan 8.190 nan 0.000 0.451 152 R N 4.806 125.330 120.500 0.039 0.000 2.272 152 R HA 0.340 4.681 4.340 0.002 0.000 0.334 152 R C -0.232 176.047 176.300 -0.035 0.000 1.117 152 R CA 0.252 56.316 56.100 -0.059 0.000 0.966 152 R CB -0.038 30.290 30.300 0.046 0.000 1.049 152 R HN 0.798 nan 8.270 nan 0.000 0.477 153 E N 0.416 120.577 120.200 -0.064 0.000 2.264 153 E HA 0.390 4.741 4.350 0.002 0.000 0.260 153 E C -0.149 176.421 176.600 -0.050 0.000 0.961 153 E CA -1.133 55.243 56.400 -0.040 0.000 0.834 153 E CB 1.043 30.725 29.700 -0.029 0.000 1.230 153 E HN 0.605 nan 8.360 nan 0.000 0.412 154 G N 1.268 110.049 108.800 -0.032 0.000 2.187 154 G HA2 -0.083 3.878 3.960 0.002 0.000 0.239 154 G HA3 -0.083 3.878 3.960 0.002 0.000 0.239 154 G C 0.194 175.070 174.900 -0.040 0.000 1.200 154 G CA 0.890 45.972 45.100 -0.030 0.000 0.888 154 G HN 0.900 nan 8.290 nan 0.000 0.482 155 D N -0.840 119.536 120.400 -0.041 0.000 2.955 155 D HA -0.267 4.374 4.640 0.002 0.000 0.205 155 D C 0.276 176.541 176.300 -0.060 0.000 1.104 155 D CA 1.795 55.770 54.000 -0.042 0.000 1.005 155 D CB -1.088 39.696 40.800 -0.027 0.000 1.123 155 D HN 0.721 nan 8.370 nan 0.000 0.407 156 I N -1.605 118.916 120.570 -0.082 0.000 3.171 156 I HA 0.593 4.764 4.170 0.002 0.000 0.312 156 I C -1.913 174.121 176.117 -0.138 0.000 1.402 156 I CA -1.453 59.787 61.300 -0.100 0.000 0.926 156 I CB 1.632 39.595 38.000 -0.062 0.000 1.320 156 I HN 0.192 nan 8.210 nan 0.000 0.522 157 L N 1.071 122.212 121.223 -0.137 0.000 2.422 157 L HA 0.914 5.255 4.340 0.002 0.000 0.264 157 L C -1.412 175.418 176.870 -0.068 0.000 0.984 157 L CA -0.644 54.107 54.840 -0.149 0.000 0.819 157 L CB 1.742 43.635 42.059 -0.276 0.000 1.330 157 L HN 0.527 nan 8.230 nan 0.000 0.410 158 K N 0.679 121.056 120.400 -0.039 0.000 2.523 158 K HA 0.676 4.997 4.320 0.002 0.000 0.257 158 K C -1.041 175.564 176.600 0.008 0.000 0.932 158 K CA -0.692 55.589 56.287 -0.012 0.000 0.812 158 K CB 1.652 34.144 32.500 -0.013 0.000 1.326 158 K HN 0.766 nan 8.250 nan 0.000 0.433 159 C N 2.713 122.021 119.300 0.014 0.000 2.644 159 C HA 0.323 4.784 4.460 0.002 0.000 0.417 159 C C -1.303 173.697 174.990 0.015 0.000 1.304 159 C CA -1.142 57.888 59.018 0.020 0.000 2.035 159 C CB -0.028 27.724 27.740 0.020 0.000 2.673 159 C HN 0.808 nan 8.230 nan 0.000 0.602 160 P HA 0.043 nan 4.420 nan 0.000 0.230 160 P C 1.078 178.385 177.300 0.012 0.000 1.168 160 P CA 0.813 63.921 63.100 0.014 0.000 0.793 160 P CB 0.142 31.852 31.700 0.017 0.000 0.851 161 E N -1.239 118.969 120.200 0.013 0.000 2.340 161 E HA -0.032 4.319 4.350 0.002 0.000 0.194 161 E C 1.554 178.160 176.600 0.010 0.000 0.996 161 E CA 0.508 56.914 56.400 0.011 0.000 0.869 161 E CB -0.824 28.883 29.700 0.012 0.000 0.835 161 E HN 0.136 nan 8.360 nan 0.000 0.493 162 C N -2.655 116.651 119.300 0.010 0.000 2.378 162 C HA 0.604 5.065 4.460 0.002 0.000 0.389 162 C C 1.905 176.899 174.990 0.006 0.000 1.394 162 C CA 1.146 60.169 59.018 0.008 0.000 2.275 162 C CB 0.137 27.883 27.740 0.010 0.000 2.567 162 C HN 0.510 nan 8.230 nan 0.000 0.556 163 G N 1.228 110.032 108.800 0.006 0.000 2.339 163 G HA2 -0.172 3.789 3.960 0.002 0.000 0.209 163 G HA3 -0.172 3.789 3.960 0.002 0.000 0.209 163 G C 0.465 175.366 174.900 0.002 0.000 1.015 163 G CA 0.324 45.427 45.100 0.004 0.000 0.635 163 G HN 0.827 nan 8.290 nan 0.000 0.499 164 R N 0.567 121.069 120.500 0.003 0.000 2.802 164 R HA 0.338 4.679 4.340 0.002 0.000 0.264 164 R C -0.574 175.726 176.300 -0.001 0.000 0.996 164 R CA 1.017 57.118 56.100 0.002 0.000 1.123 164 R CB 0.218 30.521 30.300 0.004 0.000 0.996 164 R HN 0.326 nan 8.270 nan 0.000 0.444 165 V N 3.042 122.954 119.914 -0.004 0.000 2.569 165 V HA 0.274 4.395 4.120 0.002 0.000 0.301 165 V C -0.611 175.477 176.094 -0.010 0.000 1.044 165 V CA -0.687 61.607 62.300 -0.011 0.000 0.874 165 V CB 1.714 33.527 31.823 -0.016 0.000 1.002 165 V HN 0.837 nan 8.190 nan 0.000 0.424 166 E N 2.785 122.978 120.200 -0.012 0.000 2.232 166 E HA 0.593 4.944 4.350 0.002 0.000 0.265 166 E C -0.797 175.790 176.600 -0.021 0.000 1.001 166 E CA -0.951 55.444 56.400 -0.008 0.000 0.870 166 E CB 1.947 31.650 29.700 0.005 0.000 1.175 166 E HN 0.664 nan 8.360 nan 0.000 0.407 167 K N 1.819 122.211 120.400 -0.015 0.000 2.123 167 K HA 0.628 4.949 4.320 0.002 0.000 0.259 167 K C -0.370 176.222 176.600 -0.014 0.000 0.960 167 K CA -1.042 55.232 56.287 -0.021 0.000 0.872 167 K CB 1.416 33.908 32.500 -0.014 0.000 1.079 167 K HN 0.156 nan 8.250 nan 0.000 0.440 168 R N 1.227 121.714 120.500 -0.022 0.000 2.604 168 R HA 0.192 4.533 4.340 0.002 0.000 0.270 168 R C -1.020 175.277 176.300 -0.004 0.000 1.052 168 R CA -0.901 55.197 56.100 -0.003 0.000 0.902 168 R CB 1.664 31.969 30.300 0.008 0.000 1.233 168 R HN 0.590 nan 8.270 nan 0.000 0.455 169 K N 2.994 123.400 120.400 0.011 0.000 2.079 169 K HA 0.173 4.494 4.320 0.002 0.000 0.255 169 K C 0.259 176.878 176.600 0.031 0.000 1.114 169 K CA 0.244 56.539 56.287 0.013 0.000 1.056 169 K CB -0.315 32.192 32.500 0.011 0.000 1.176 169 K HN 0.391 nan 8.250 nan 0.000 0.353 170 I N 1.680 122.261 120.570 0.018 0.000 2.556 170 I HA -0.061 4.110 4.170 0.002 0.000 0.284 170 I C 1.070 177.231 176.117 0.073 0.000 1.114 170 I CA -0.010 61.317 61.300 0.046 0.000 1.418 170 I CB 1.036 39.011 38.000 -0.041 0.000 1.394 170 I HN 0.366 nan 8.210 nan 0.000 0.552 171 S N 3.900 119.676 115.700 0.126 0.000 2.565 171 S HA 0.102 4.573 4.470 0.002 0.000 0.274 171 S C 1.296 175.967 174.600 0.118 0.000 1.309 171 S CA -0.513 57.752 58.200 0.108 0.000 1.043 171 S CB 1.190 64.456 63.200 0.110 0.000 0.939 171 S HN 0.723 nan 8.310 nan 0.000 0.504 172 T N 3.195 117.799 114.554 0.084 0.000 2.718 172 T HA -0.164 4.187 4.350 0.002 0.000 0.266 172 T C 0.577 175.337 174.700 0.099 0.000 1.033 172 T CA 2.092 64.237 62.100 0.075 0.000 1.151 172 T CB -0.431 68.472 68.868 0.057 0.000 0.853 172 T HN 0.719 nan 8.240 nan 0.000 0.466 173 D N -0.182 120.286 120.400 0.114 0.000 2.336 173 D HA 0.099 4.740 4.640 0.002 0.000 0.228 173 D C 0.052 176.429 176.300 0.129 0.000 1.120 173 D CA -0.225 53.843 54.000 0.112 0.000 0.839 173 D CB -0.469 40.398 40.800 0.111 0.000 0.932 173 D HN 0.521 nan 8.370 nan 0.000 0.509 174 Y N 1.294 121.614 120.300 0.034 0.000 2.745 174 Y HA 0.163 4.714 4.550 0.001 0.000 0.335 174 Y C 1.688 177.601 175.900 0.023 0.000 1.212 174 Y CA 1.117 59.231 58.100 0.024 0.000 1.535 174 Y CB 0.271 38.740 38.460 0.015 0.000 1.220 174 Y HN 0.277 nan 8.280 nan 0.000 0.531 175 G N 4.413 113.152 108.800 -0.101 0.000 2.184 175 G HA2 -0.372 3.589 3.960 0.002 0.000 0.264 175 G HA3 -0.372 3.589 3.960 0.002 0.000 0.264 175 G C 1.087 176.009 174.900 0.036 0.000 0.975 175 G CA 0.578 45.678 45.100 -0.000 0.000 0.642 175 G HN 0.680 nan 8.290 nan 0.000 0.536 176 K N 0.263 120.692 120.400 0.048 0.000 2.432 176 K HA 0.307 4.628 4.320 0.002 0.000 0.196 176 K C 2.002 178.624 176.600 0.038 0.000 1.038 176 K CA 0.678 56.995 56.287 0.050 0.000 0.986 176 K CB -0.103 32.433 32.500 0.060 0.000 0.782 176 K HN 1.350 nan 8.250 nan 0.000 0.485 177 G N 1.818 110.636 108.800 0.030 0.000 2.148 177 G HA2 -0.276 3.685 3.960 0.002 0.000 0.254 177 G HA3 -0.276 3.685 3.960 0.002 0.000 0.254 177 G C -0.364 174.584 174.900 0.080 0.000 0.981 177 G CA 0.515 45.638 45.100 0.039 0.000 0.670 177 G HN 0.421 nan 8.290 nan 0.000 0.528 178 E N -1.161 119.102 120.200 0.104 0.000 2.446 178 E HA 0.805 5.156 4.350 0.002 0.000 0.276 178 E C 0.015 176.758 176.600 0.238 0.000 0.969 178 E CA -0.832 55.639 56.400 0.120 0.000 0.800 178 E CB 1.914 31.633 29.700 0.031 0.000 1.341 178 E HN 0.648 nan 8.360 nan 0.000 0.460 179 W N 0.000 121.290 121.300 -0.016 0.000 2.388 179 W HA 0.000 4.661 4.660 0.001 0.000 0.303 179 W CA 0.000 57.337 57.345 -0.014 0.000 1.226 179 W CB 0.000 29.447 29.460 -0.022 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535