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 1yde_1_H DATA FIRST_RESID 5 DATA SEQUENCE TRYAGKVVVV TGGGRGIGAG IVRAFVNSGA RVVICDKDES GGRALEQELP DATA SEQUENCE GAVFILCDVT QEDDVKTLVS ETIRRFGRLD CVVNNAGHHP PPQRPEETSA DATA SEQUENCE QGFRQLLELN LLGTYTLTKL ALPYLRKSQG NVINISSLVG AIGQAQAVPY DATA SEQUENCE VATKGAVTAM TKALALDESP YGVRVNCISP GNIWTPLWEE LAALMPDPRA DATA SEQUENCE SIREGMLAQP LGRMGQPAEV GAAAVFLASE ANFCTGIELL VTGGAELGYG DATA SEQUENCE CKAS 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.749 174.700 0.081 0.000 1.109 5 T CA 0.000 62.135 62.100 0.059 0.000 1.349 5 T CB 0.000 68.895 68.868 0.044 0.000 0.612 6 R N 0.260 120.821 120.500 0.102 0.000 2.235 6 R HA 0.223 4.563 4.340 0.000 0.000 0.213 6 R C 0.728 177.183 176.300 0.259 0.000 1.059 6 R CA 0.974 57.155 56.100 0.135 0.000 0.997 6 R CB -0.495 29.865 30.300 0.100 0.000 0.884 6 R HN 0.528 nan 8.270 nan 0.000 0.462 7 Y N -0.148 120.183 120.300 0.052 0.000 2.666 7 Y HA 0.648 5.198 4.550 0.000 0.000 0.264 7 Y C 0.345 176.281 175.900 0.059 0.000 1.054 7 Y CA -1.547 56.600 58.100 0.077 0.000 1.121 7 Y CB 0.118 38.670 38.460 0.154 0.000 1.190 7 Y HN 0.415 nan 8.280 nan 0.000 0.587 8 A N -0.252 122.587 122.820 0.032 0.000 2.425 8 A HA 0.492 4.812 4.320 0.000 0.000 0.249 8 A C 1.514 179.038 177.584 -0.100 0.000 1.084 8 A CA 0.762 52.787 52.037 -0.020 0.000 0.781 8 A CB -0.376 18.627 19.000 0.005 0.000 1.019 8 A HN 1.256 nan 8.150 nan 0.000 0.490 9 G N 1.087 109.829 108.800 -0.098 0.000 2.179 9 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 9 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 9 G C 0.331 175.124 174.900 -0.179 0.000 0.977 9 G CA 0.633 45.665 45.100 -0.114 0.000 0.641 9 G HN 0.719 nan 8.290 nan 0.000 0.533 10 K N 0.140 120.373 120.400 -0.279 0.000 2.098 10 K HA 0.683 5.003 4.320 0.000 0.000 0.261 10 K C 0.033 176.483 176.600 -0.251 0.000 0.987 10 K CA -0.574 55.480 56.287 -0.390 0.000 0.916 10 K CB 2.147 34.055 32.500 -0.986 0.000 1.039 10 K HN 0.170 nan 8.250 nan 0.000 0.455 11 V N 2.213 122.004 119.914 -0.205 0.000 2.409 11 V HA 0.320 4.440 4.120 0.000 0.000 0.291 11 V C -0.476 175.528 176.094 -0.149 0.000 1.020 11 V CA -0.931 61.248 62.300 -0.201 0.000 0.848 11 V CB 1.801 33.521 31.823 -0.171 0.000 0.990 11 V HN 0.388 nan 8.190 nan 0.000 0.430 12 V N 5.380 125.180 119.914 -0.190 0.000 2.540 12 V HA 0.516 4.636 4.120 0.000 0.000 0.302 12 V C -0.250 175.724 176.094 -0.200 0.000 1.035 12 V CA -0.745 61.408 62.300 -0.245 0.000 0.873 12 V CB 2.095 33.610 31.823 -0.514 0.000 0.992 12 V HN 0.561 nan 8.190 nan 0.000 0.428 13 V N 5.228 125.048 119.914 -0.157 0.000 2.394 13 V HA 0.447 4.567 4.120 0.000 0.000 0.282 13 V C -0.198 175.837 176.094 -0.098 0.000 1.031 13 V CA -0.454 61.788 62.300 -0.098 0.000 0.881 13 V CB 1.833 33.620 31.823 -0.059 0.000 0.982 13 V HN 0.644 nan 8.190 nan 0.000 0.451 14 V N 4.557 124.437 119.914 -0.055 0.000 2.350 14 V HA 0.380 4.500 4.120 0.000 0.000 0.285 14 V C 0.506 176.616 176.094 0.027 0.000 1.014 14 V CA -0.550 61.744 62.300 -0.010 0.000 0.831 14 V CB 1.740 33.579 31.823 0.027 0.000 1.000 14 V HN 1.004 nan 8.190 nan 0.000 0.433 15 T N 1.026 115.597 114.554 0.029 0.000 2.904 15 T HA 0.508 4.858 4.350 0.000 0.000 0.290 15 T C 1.172 175.912 174.700 0.068 0.000 1.018 15 T CA 0.381 62.508 62.100 0.043 0.000 1.075 15 T CB 1.350 70.239 68.868 0.034 0.000 0.986 15 T HN 1.847 nan 8.240 nan 0.000 0.523 16 G N 0.978 109.826 108.800 0.080 0.000 2.341 16 G HA2 -0.164 3.796 3.960 0.000 0.000 0.292 16 G HA3 -0.164 3.796 3.960 0.000 0.000 0.292 16 G C 0.841 175.799 174.900 0.096 0.000 1.021 16 G CA 0.226 45.382 45.100 0.092 0.000 0.905 16 G HN 1.469 nan 8.290 nan 0.000 0.508 17 G N -0.685 108.180 108.800 0.108 0.000 2.985 17 G HA2 0.359 4.319 3.960 0.000 0.000 0.209 17 G HA3 0.359 4.319 3.960 0.000 0.000 0.209 17 G C 1.436 176.397 174.900 0.102 0.000 1.165 17 G CA 0.964 46.127 45.100 0.106 0.000 0.776 17 G HN 1.085 nan 8.290 nan 0.000 0.541 18 G N -0.057 108.805 108.800 0.102 0.000 2.511 18 G HA2 0.277 4.237 3.960 0.000 0.000 0.217 18 G HA3 0.277 4.237 3.960 0.000 0.000 0.217 18 G C 0.821 175.733 174.900 0.020 0.000 1.133 18 G CA 0.934 46.066 45.100 0.053 0.000 0.792 18 G HN 0.761 nan 8.290 nan 0.000 0.539 19 R N -2.867 117.653 120.500 0.033 0.000 2.766 19 R HA 0.716 5.056 4.340 0.000 0.000 0.270 19 R C 0.858 177.173 176.300 0.024 0.000 1.035 19 R CA 0.599 56.709 56.100 0.017 0.000 0.911 19 R CB 0.109 30.410 30.300 0.001 0.000 1.243 19 R HN 1.592 nan 8.270 nan 0.000 0.460 20 G N 0.770 109.573 108.800 0.006 0.000 2.634 20 G HA2 -0.354 3.606 3.960 0.000 0.000 0.309 20 G HA3 -0.354 3.606 3.960 0.000 0.000 0.309 20 G C 1.110 176.029 174.900 0.032 0.000 1.265 20 G CA 0.894 45.997 45.100 0.005 0.000 0.998 20 G HN 1.185 nan 8.290 nan 0.000 0.551 21 I N 1.799 122.398 120.570 0.049 0.000 2.208 21 I HA -0.106 4.064 4.170 0.000 0.000 0.245 21 I C 3.124 179.286 176.117 0.076 0.000 1.097 21 I CA 1.907 63.247 61.300 0.067 0.000 1.363 21 I CB -0.791 37.259 38.000 0.083 0.000 1.051 21 I HN 0.629 nan 8.210 nan 0.000 0.413 22 G N 0.472 109.319 108.800 0.078 0.000 2.440 22 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 22 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 22 G C 1.857 176.810 174.900 0.089 0.000 1.154 22 G CA 0.867 46.020 45.100 0.088 0.000 0.767 22 G HN 0.502 nan 8.290 nan 0.000 0.552 23 A N 0.864 123.726 122.820 0.070 0.000 1.902 23 A HA 0.155 4.475 4.320 0.000 0.000 0.217 23 A C 2.723 180.348 177.584 0.067 0.000 1.181 23 A CA 2.098 54.172 52.037 0.063 0.000 0.623 23 A CB -1.085 17.938 19.000 0.039 0.000 0.818 23 A HN 0.547 nan 8.150 nan 0.000 0.443 24 G N 0.063 108.899 108.800 0.061 0.000 2.418 24 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 24 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 24 G C 1.503 176.445 174.900 0.071 0.000 1.158 24 G CA 1.187 46.320 45.100 0.055 0.000 0.771 24 G HN 0.492 nan 8.290 nan 0.000 0.545 25 I N 0.213 120.845 120.570 0.104 0.000 2.252 25 I HA -0.138 4.032 4.170 0.000 0.000 0.245 25 I C 2.772 179.043 176.117 0.257 0.000 1.102 25 I CA 0.375 61.778 61.300 0.172 0.000 1.385 25 I CB -0.326 37.801 38.000 0.212 0.000 1.064 25 I HN 0.018 nan 8.210 nan 0.000 0.414 26 V N 0.903 120.932 119.914 0.192 0.000 2.255 26 V HA -0.317 3.803 4.120 0.000 0.000 0.247 26 V C 2.617 178.808 176.094 0.162 0.000 1.051 26 V CA 2.022 64.431 62.300 0.181 0.000 1.018 26 V CB -0.722 31.172 31.823 0.118 0.000 0.641 26 V HN 0.364 nan 8.190 nan 0.000 0.445 27 R N -0.230 120.334 120.500 0.106 0.000 2.096 27 R HA -0.137 4.203 4.340 0.000 0.000 0.235 27 R C 2.409 178.745 176.300 0.060 0.000 1.127 27 R CA 1.436 57.580 56.100 0.073 0.000 0.968 27 R CB -0.600 29.729 30.300 0.048 0.000 0.861 27 R HN 0.565 nan 8.270 nan 0.000 0.440 28 A N 0.654 123.496 122.820 0.037 0.000 1.858 28 A HA -0.168 4.152 4.320 0.000 0.000 0.216 28 A C 1.904 179.446 177.584 -0.071 0.000 1.190 28 A CA 1.287 53.289 52.037 -0.059 0.000 0.617 28 A CB -0.656 18.252 19.000 -0.154 0.000 0.827 28 A HN 0.212 nan 8.150 nan 0.000 0.443 29 F N -0.176 119.791 119.950 0.029 0.000 2.186 29 F HA -0.126 4.401 4.527 0.000 0.000 0.299 29 F C 2.468 178.299 175.800 0.052 0.000 1.090 29 F CA 1.387 59.414 58.000 0.046 0.000 1.307 29 F CB -0.520 38.510 39.000 0.049 0.000 1.019 29 F HN 0.020 nan 8.300 nan 0.000 0.489 30 V N 0.392 120.430 119.914 0.206 0.000 2.332 30 V HA -0.327 3.793 4.120 0.000 0.000 0.248 30 V C 1.875 178.020 176.094 0.085 0.000 1.055 30 V CA 2.125 64.497 62.300 0.119 0.000 1.038 30 V CB -0.715 31.159 31.823 0.085 0.000 0.651 30 V HN 0.319 nan 8.190 nan 0.000 0.450 31 N N 0.092 118.831 118.700 0.064 0.000 2.381 31 N HA -0.093 4.647 4.740 0.000 0.000 0.182 31 N C 1.792 177.328 175.510 0.043 0.000 1.025 31 N CA 1.269 54.343 53.050 0.039 0.000 0.888 31 N CB -0.374 38.123 38.487 0.016 0.000 0.965 31 N HN 0.376 nan 8.380 nan 0.000 0.438 32 S N -0.814 114.923 115.700 0.061 0.000 2.603 32 S HA 0.171 4.641 4.470 0.000 0.000 0.229 32 S C 1.485 176.161 174.600 0.127 0.000 0.972 32 S CA 0.644 58.899 58.200 0.091 0.000 0.935 32 S CB -0.133 63.139 63.200 0.121 0.000 0.769 32 S HN 0.602 nan 8.310 nan 0.000 0.536 33 G N 0.903 109.765 108.800 0.103 0.000 2.175 33 G HA2 -0.171 3.789 3.960 0.000 0.000 0.244 33 G HA3 -0.171 3.789 3.960 0.000 0.000 0.244 33 G C 0.152 175.093 174.900 0.068 0.000 0.982 33 G CA -0.093 45.051 45.100 0.073 0.000 0.641 33 G HN 0.834 nan 8.290 nan 0.000 0.527 34 A N -0.335 122.565 122.820 0.133 0.000 2.351 34 A HA 0.781 5.101 4.320 0.000 0.000 0.257 34 A C 0.658 178.236 177.584 -0.010 0.000 1.087 34 A CA 0.264 52.356 52.037 0.092 0.000 0.798 34 A CB 0.488 19.657 19.000 0.283 0.000 1.033 34 A HN 0.900 nan 8.150 nan 0.000 0.488 35 R N 1.000 121.420 120.500 -0.134 0.000 2.234 35 R HA 0.467 4.807 4.340 0.000 0.000 0.324 35 R C -1.334 174.805 176.300 -0.268 0.000 1.054 35 R CA 0.079 56.015 56.100 -0.274 0.000 0.912 35 R CB 0.079 30.055 30.300 -0.540 0.000 1.030 35 R HN 0.389 nan 8.270 nan 0.000 0.455 36 V N 5.610 125.414 119.914 -0.183 0.000 2.409 36 V HA 0.366 4.486 4.120 0.000 0.000 0.291 36 V C -0.464 175.583 176.094 -0.077 0.000 1.020 36 V CA -1.016 61.217 62.300 -0.112 0.000 0.848 36 V CB 1.892 33.712 31.823 -0.006 0.000 0.990 36 V HN 0.502 nan 8.190 nan 0.000 0.430 37 V N 6.381 126.255 119.914 -0.066 0.000 2.348 37 V HA 0.377 4.497 4.120 0.000 0.000 0.270 37 V C 0.176 176.286 176.094 0.026 0.000 1.037 37 V CA -0.243 62.067 62.300 0.015 0.000 0.872 37 V CB 1.124 32.969 31.823 0.037 0.000 1.002 37 V HN 0.678 nan 8.190 nan 0.000 0.464 38 I N 5.098 125.720 120.570 0.087 0.000 2.379 38 I HA 0.194 4.364 4.170 0.000 0.000 0.290 38 I C 0.283 176.460 176.117 0.100 0.000 1.063 38 I CA 0.265 61.657 61.300 0.152 0.000 1.351 38 I CB 0.588 38.770 38.000 0.302 0.000 1.410 38 I HN 0.624 nan 8.210 nan 0.000 0.505 39 C N 7.025 126.363 119.300 0.063 0.000 2.271 39 C HA 0.585 5.045 4.460 0.000 0.000 0.323 39 C C -0.702 174.337 174.990 0.082 0.000 1.245 39 C CA -0.070 58.940 59.018 -0.014 0.000 1.548 39 C CB -0.062 27.663 27.740 -0.026 0.000 2.214 39 C HN 0.770 nan 8.230 nan 0.000 0.477 40 D N 2.531 123.010 120.400 0.130 0.000 2.655 40 D HA 0.271 4.911 4.640 0.000 0.000 0.229 40 D C 0.245 176.660 176.300 0.193 0.000 1.229 40 D CA -0.405 53.723 54.000 0.213 0.000 0.807 40 D CB 1.947 42.938 40.800 0.318 0.000 1.514 40 D HN 0.708 nan 8.370 nan 0.000 0.444 41 K N 0.315 120.797 120.400 0.136 0.000 2.296 41 K HA 0.019 4.339 4.320 0.000 0.000 0.200 41 K C 0.280 176.967 176.600 0.145 0.000 1.048 41 K CA 0.292 56.644 56.287 0.109 0.000 0.966 41 K CB 0.124 32.662 32.500 0.062 0.000 0.754 41 K HN 0.194 nan 8.250 nan 0.000 0.466 42 D N 1.291 121.787 120.400 0.159 0.000 2.316 42 D HA 0.015 4.655 4.640 0.000 0.000 0.245 42 D C 0.543 176.914 176.300 0.119 0.000 1.171 42 D CA -0.426 53.639 54.000 0.108 0.000 0.856 42 D CB 1.679 42.512 40.800 0.056 0.000 1.090 42 D HN 0.199 nan 8.370 nan 0.000 0.476 43 E N 2.208 122.465 120.200 0.095 0.000 2.028 43 E HA -0.202 4.148 4.350 0.000 0.000 0.191 43 E C 1.756 178.189 176.600 -0.279 0.000 0.988 43 E CA 1.672 58.081 56.400 0.014 0.000 0.799 43 E CB 0.115 29.874 29.700 0.099 0.000 0.755 43 E HN 0.632 nan 8.360 nan 0.000 0.447 44 S N -0.294 115.317 115.700 -0.149 0.000 2.359 44 S HA -0.141 4.329 4.470 0.000 0.000 0.224 44 S C 2.205 176.685 174.600 -0.202 0.000 1.035 44 S CA 1.102 59.212 58.200 -0.150 0.000 1.018 44 S CB -1.123 62.031 63.200 -0.076 0.000 0.876 44 S HN 0.390 nan 8.310 nan 0.000 0.448 45 G N 1.508 110.199 108.800 -0.182 0.000 2.433 45 G HA2 0.105 4.065 3.960 0.000 0.000 0.216 45 G HA3 0.105 4.065 3.960 0.000 0.000 0.216 45 G C 1.490 176.250 174.900 -0.234 0.000 1.186 45 G CA 0.659 45.668 45.100 -0.152 0.000 0.779 45 G HN 0.670 nan 8.290 nan 0.000 0.543 46 G N 0.023 108.568 108.800 -0.426 0.000 2.422 46 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 46 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 46 G C 1.872 176.357 174.900 -0.692 0.000 1.140 46 G CA 0.895 45.664 45.100 -0.553 0.000 0.775 46 G HN 0.420 nan 8.290 nan 0.000 0.545 47 R N 0.427 120.413 120.500 -0.858 0.000 2.075 47 R HA 0.126 4.466 4.340 0.000 0.000 0.232 47 R C 2.887 179.073 176.300 -0.189 0.000 1.126 47 R CA 1.431 57.266 56.100 -0.442 0.000 0.963 47 R CB -0.354 29.740 30.300 -0.344 0.000 0.858 47 R HN 0.269 nan 8.270 nan 0.000 0.435 48 A N 0.334 123.050 122.820 -0.173 0.000 1.902 48 A HA -0.142 4.178 4.320 0.000 0.000 0.217 48 A C 1.942 179.490 177.584 -0.059 0.000 1.181 48 A CA 1.141 53.124 52.037 -0.090 0.000 0.623 48 A CB -0.590 18.362 19.000 -0.079 0.000 0.818 48 A HN 0.306 nan 8.150 nan 0.000 0.443 49 L N 0.376 121.557 121.223 -0.070 0.000 2.046 49 L HA -0.152 4.188 4.340 0.000 0.000 0.208 49 L C 2.391 179.266 176.870 0.010 0.000 1.077 49 L CA 2.599 57.426 54.840 -0.021 0.000 0.747 49 L CB -0.711 41.341 42.059 -0.011 0.000 0.896 49 L HN 0.665 nan 8.230 nan 0.000 0.432 50 E N -1.146 119.062 120.200 0.014 0.000 2.110 50 E HA -0.270 4.080 4.350 0.000 0.000 0.193 50 E C 1.962 178.588 176.600 0.042 0.000 0.988 50 E CA 1.298 57.734 56.400 0.060 0.000 0.804 50 E CB -0.095 29.674 29.700 0.115 0.000 0.745 50 E HN 0.682 nan 8.360 nan 0.000 0.458 51 Q N 0.279 120.089 119.800 0.017 0.000 2.119 51 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 51 Q C 2.139 178.149 176.000 0.016 0.000 0.972 51 Q CA 1.517 57.329 55.803 0.015 0.000 0.847 51 Q CB -0.055 28.684 28.738 0.001 0.000 0.903 51 Q HN 0.380 nan 8.270 nan 0.000 0.433 52 E N 0.465 120.672 120.200 0.011 0.000 2.072 52 E HA -0.114 4.236 4.350 0.000 0.000 0.191 52 E C -0.159 176.454 176.600 0.022 0.000 0.985 52 E CA 0.545 56.953 56.400 0.014 0.000 0.801 52 E CB 0.250 29.955 29.700 0.010 0.000 0.750 52 E HN 0.193 nan 8.360 nan 0.000 0.452 53 L N 1.524 122.765 121.223 0.030 0.000 2.295 53 L HA 0.273 4.613 4.340 0.000 0.000 0.281 53 L C -1.964 174.930 176.870 0.040 0.000 1.018 53 L CA -1.848 53.014 54.840 0.036 0.000 0.841 53 L CB 1.500 43.585 42.059 0.043 0.000 1.218 53 L HN -0.029 nan 8.230 nan 0.000 0.424 54 P HA -0.121 nan 4.420 nan 0.000 0.218 54 P C 1.438 178.761 177.300 0.038 0.000 1.148 54 P CA 0.765 63.888 63.100 0.038 0.000 0.822 54 P CB 0.283 32.002 31.700 0.032 0.000 0.784 55 G N -1.253 107.565 108.800 0.030 0.000 2.990 55 G HA2 0.261 4.221 3.960 0.000 0.000 0.206 55 G HA3 0.261 4.221 3.960 0.000 0.000 0.206 55 G C 0.303 175.203 174.900 0.001 0.000 1.169 55 G CA 0.417 45.525 45.100 0.013 0.000 0.819 55 G HN 0.489 nan 8.290 nan 0.000 0.517 56 A N -0.802 122.037 122.820 0.032 0.000 2.475 56 A HA 0.777 5.097 4.320 0.000 0.000 0.301 56 A C -1.401 176.239 177.584 0.094 0.000 1.059 56 A CA -0.473 51.593 52.037 0.048 0.000 0.710 56 A CB 2.319 21.357 19.000 0.064 0.000 1.288 56 A HN 0.335 nan 8.150 nan 0.000 0.408 57 V N 1.501 121.488 119.914 0.123 0.000 2.760 57 V HA 0.489 4.609 4.120 0.000 0.000 0.309 57 V C -1.348 174.867 176.094 0.201 0.000 1.077 57 V CA -0.390 62.016 62.300 0.176 0.000 0.910 57 V CB 1.842 33.811 31.823 0.243 0.000 1.008 57 V HN 0.876 nan 8.190 nan 0.000 0.424 58 F N 5.976 125.960 119.950 0.056 0.000 2.415 58 F HA 0.723 5.250 4.527 0.000 0.000 0.348 58 F C -0.412 175.409 175.800 0.036 0.000 1.119 58 F CA -0.789 57.235 58.000 0.040 0.000 1.069 58 F CB 0.844 39.862 39.000 0.030 0.000 1.124 58 F HN 0.337 nan 8.300 nan 0.000 0.472 59 I N 7.826 127.959 120.570 -0.729 0.000 2.410 59 I HA 0.194 4.364 4.170 0.000 0.000 0.286 59 I C -0.946 174.592 176.117 -0.964 0.000 1.009 59 I CA -1.170 59.727 61.300 -0.673 0.000 1.111 59 I CB 1.626 39.456 38.000 -0.284 0.000 1.262 59 I HN 0.461 nan 8.210 nan 0.000 0.443 60 L N 7.436 128.118 121.223 -0.903 0.000 2.534 60 L HA 0.162 4.502 4.340 0.000 0.000 0.271 60 L C -0.443 176.291 176.870 -0.226 0.000 1.178 60 L CA 0.807 55.368 54.840 -0.465 0.000 0.907 60 L CB 0.386 42.369 42.059 -0.128 0.000 1.164 60 L HN 0.801 nan 8.230 nan 0.000 0.482 61 C N 5.189 124.412 119.300 -0.129 0.000 3.046 61 C HA 0.381 4.841 4.460 0.000 0.000 0.388 61 C C -1.263 173.716 174.990 -0.018 0.000 1.041 61 C CA -0.989 57.985 59.018 -0.073 0.000 1.241 61 C CB 1.241 28.925 27.740 -0.093 0.000 1.638 61 C HN 0.875 nan 8.230 nan 0.000 0.539 62 D N 3.130 123.526 120.400 -0.007 0.000 2.373 62 D HA 0.277 4.917 4.640 0.000 0.000 0.227 62 D C 1.234 177.539 176.300 0.008 0.000 1.091 62 D CA -0.163 53.843 54.000 0.009 0.000 0.840 62 D CB 1.836 42.642 40.800 0.010 0.000 1.060 62 D HN 0.705 nan 8.370 nan 0.000 0.502 63 V N 2.203 122.126 119.914 0.016 0.000 3.078 63 V HA -0.124 3.996 4.120 0.000 0.000 0.265 63 V C 1.786 177.897 176.094 0.028 0.000 1.122 63 V CA 1.984 64.296 62.300 0.020 0.000 1.141 63 V CB -1.417 30.423 31.823 0.028 0.000 0.735 63 V HN 0.661 nan 8.190 nan 0.000 0.498 64 T N -2.918 111.652 114.554 0.026 0.000 3.085 64 T HA 0.035 4.385 4.350 0.000 0.000 0.263 64 T C 0.888 175.602 174.700 0.022 0.000 1.127 64 T CA 0.314 62.431 62.100 0.028 0.000 1.103 64 T CB -0.277 68.604 68.868 0.022 0.000 0.921 64 T HN 0.533 nan 8.240 nan 0.000 0.510 65 Q N 1.571 121.380 119.800 0.015 0.000 2.368 65 Q HA 0.344 4.684 4.340 0.000 0.000 0.256 65 Q C 0.806 176.810 176.000 0.008 0.000 0.980 65 Q CA -0.170 55.639 55.803 0.010 0.000 0.887 65 Q CB 1.843 30.583 28.738 0.003 0.000 1.221 65 Q HN 0.646 nan 8.270 nan 0.000 0.458 66 E N 2.620 122.828 120.200 0.012 0.000 2.110 66 E HA -0.228 4.122 4.350 0.000 0.000 0.193 66 E C 0.099 176.699 176.600 -0.000 0.000 0.988 66 E CA 1.459 57.866 56.400 0.011 0.000 0.804 66 E CB 0.478 30.189 29.700 0.018 0.000 0.745 66 E HN 0.475 nan 8.360 nan 0.000 0.458 67 D N 0.584 120.983 120.400 -0.002 0.000 2.144 67 D HA -0.137 4.503 4.640 0.000 0.000 0.199 67 D C 1.385 177.675 176.300 -0.016 0.000 0.984 67 D CA 1.165 55.160 54.000 -0.009 0.000 0.834 67 D CB -0.348 40.448 40.800 -0.008 0.000 0.955 67 D HN 0.245 nan 8.370 nan 0.000 0.465 68 D N -0.306 120.084 120.400 -0.017 0.000 2.104 68 D HA -0.114 4.526 4.640 0.000 0.000 0.194 68 D C 2.190 178.471 176.300 -0.032 0.000 0.994 68 D CA 0.603 54.586 54.000 -0.027 0.000 0.830 68 D CB -0.179 40.607 40.800 -0.023 0.000 0.959 68 D HN 0.053 nan 8.370 nan 0.000 0.452 69 V N 0.349 120.250 119.914 -0.022 0.000 2.358 69 V HA -0.224 3.896 4.120 0.000 0.000 0.246 69 V C 2.313 178.391 176.094 -0.025 0.000 1.047 69 V CA 1.486 63.772 62.300 -0.023 0.000 1.035 69 V CB -0.405 31.410 31.823 -0.014 0.000 0.658 69 V HN 0.132 nan 8.190 nan 0.000 0.452 70 K N -0.252 120.137 120.400 -0.019 0.000 2.063 70 K HA -0.186 4.134 4.320 0.000 0.000 0.208 70 K C 2.282 178.866 176.600 -0.027 0.000 1.048 70 K CA 2.015 58.293 56.287 -0.014 0.000 0.928 70 K CB -0.332 32.162 32.500 -0.009 0.000 0.713 70 K HN 0.481 nan 8.250 nan 0.000 0.442 71 T N 1.489 116.022 114.554 -0.035 0.000 2.737 71 T HA -0.141 4.209 4.350 0.000 0.000 0.265 71 T C 1.652 176.313 174.700 -0.066 0.000 1.038 71 T CA 1.199 63.270 62.100 -0.050 0.000 1.144 71 T CB -0.206 68.633 68.868 -0.049 0.000 0.866 71 T HN 0.144 nan 8.240 nan 0.000 0.434 72 L N 1.304 122.488 121.223 -0.066 0.000 1.990 72 L HA -0.116 4.224 4.340 0.000 0.000 0.213 72 L C 2.429 179.253 176.870 -0.077 0.000 1.072 72 L CA 1.709 56.504 54.840 -0.075 0.000 0.755 72 L CB -0.749 41.270 42.059 -0.067 0.000 0.889 72 L HN 0.072 nan 8.230 nan 0.000 0.432 73 V N -0.298 119.573 119.914 -0.072 0.000 2.295 73 V HA -0.278 3.842 4.120 0.000 0.000 0.246 73 V C 2.803 178.794 176.094 -0.172 0.000 1.049 73 V CA 1.831 64.069 62.300 -0.104 0.000 1.024 73 V CB -0.875 30.923 31.823 -0.043 0.000 0.648 73 V HN 0.793 nan 8.190 nan 0.000 0.447 74 S N -0.447 115.180 115.700 -0.121 0.000 2.382 74 S HA -0.236 4.234 4.470 0.000 0.000 0.228 74 S C 1.888 176.402 174.600 -0.144 0.000 1.027 74 S CA 1.495 59.618 58.200 -0.129 0.000 0.991 74 S CB -0.412 62.746 63.200 -0.069 0.000 0.823 74 S HN 0.529 nan 8.310 nan 0.000 0.469 75 E N 1.412 121.536 120.200 -0.126 0.000 2.072 75 E HA -0.026 4.324 4.350 0.000 0.000 0.191 75 E C 2.327 178.824 176.600 -0.171 0.000 0.985 75 E CA 1.547 57.863 56.400 -0.141 0.000 0.801 75 E CB -1.222 28.407 29.700 -0.119 0.000 0.750 75 E HN 0.676 nan 8.360 nan 0.000 0.452 76 T N 1.744 116.228 114.554 -0.117 0.000 2.708 76 T HA -0.108 4.242 4.350 0.000 0.000 0.266 76 T C 1.844 176.498 174.700 -0.077 0.000 1.037 76 T CA 1.008 63.095 62.100 -0.022 0.000 1.146 76 T CB -0.078 68.798 68.868 0.014 0.000 0.865 76 T HN 0.059 nan 8.240 nan 0.000 0.435 77 I N 1.159 121.606 120.570 -0.204 0.000 2.226 77 I HA -0.064 4.106 4.170 0.000 0.000 0.245 77 I C 2.568 178.580 176.117 -0.174 0.000 1.100 77 I CA 1.251 62.407 61.300 -0.240 0.000 1.374 77 I CB -1.086 36.635 38.000 -0.464 0.000 1.057 77 I HN 0.139 nan 8.210 nan 0.000 0.413 78 R N 1.148 121.536 120.500 -0.187 0.000 2.073 78 R HA -0.111 4.229 4.340 0.000 0.000 0.234 78 R C 2.483 178.639 176.300 -0.239 0.000 1.134 78 R CA 1.481 57.477 56.100 -0.172 0.000 0.952 78 R CB -0.123 30.082 30.300 -0.158 0.000 0.850 78 R HN 0.243 nan 8.270 nan 0.000 0.433 79 R N -1.671 118.589 120.500 -0.400 0.000 2.090 79 R HA -0.011 4.329 4.340 0.000 0.000 0.228 79 R C 1.039 176.899 176.300 -0.734 0.000 1.110 79 R CA 1.252 56.933 56.100 -0.698 0.000 0.973 79 R CB 0.090 29.706 30.300 -1.141 0.000 0.869 79 R HN 0.242 nan 8.270 nan 0.000 0.440 80 F N -2.112 117.797 119.950 -0.068 0.000 2.767 80 F HA 0.381 4.908 4.527 0.000 0.000 0.323 80 F C 1.445 177.206 175.800 -0.064 0.000 1.091 80 F CA 0.131 58.094 58.000 -0.062 0.000 1.192 80 F CB 0.751 39.712 39.000 -0.066 0.000 1.056 80 F HN 0.132 nan 8.300 nan 0.000 0.571 81 G N 1.524 110.351 108.800 0.045 0.000 2.184 81 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 81 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 81 G C 0.416 175.326 174.900 0.018 0.000 0.975 81 G CA 0.476 45.584 45.100 0.013 0.000 0.642 81 G HN 0.584 nan 8.290 nan 0.000 0.536 82 R N -1.983 118.533 120.500 0.027 0.000 2.712 82 R HA 0.793 5.133 4.340 0.000 0.000 0.272 82 R C -2.115 174.183 176.300 -0.003 0.000 1.032 82 R CA -1.187 54.924 56.100 0.017 0.000 0.874 82 R CB 1.132 31.442 30.300 0.017 0.000 1.256 82 R HN 0.764 nan 8.270 nan 0.000 0.468 83 L N 1.427 122.655 121.223 0.009 0.000 2.476 83 L HA 0.449 4.789 4.340 0.000 0.000 0.269 83 L C -0.963 175.917 176.870 0.017 0.000 0.965 83 L CA -0.094 54.745 54.840 -0.003 0.000 0.845 83 L CB 2.167 44.221 42.059 -0.009 0.000 1.259 83 L HN 0.845 nan 8.230 nan 0.000 0.403 84 D N 2.315 122.710 120.400 -0.009 0.000 2.431 84 D HA 0.175 4.815 4.640 0.000 0.000 0.227 84 D C -0.264 176.082 176.300 0.076 0.000 1.030 84 D CA 0.543 54.556 54.000 0.020 0.000 0.897 84 D CB 0.910 41.678 40.800 -0.053 0.000 1.058 84 D HN 0.410 nan 8.370 nan 0.000 0.500 85 C N 1.116 120.434 119.300 0.030 0.000 2.782 85 C HA 0.527 4.987 4.460 0.000 0.000 0.328 85 C C -1.201 173.744 174.990 -0.076 0.000 1.145 85 C CA -0.460 58.554 59.018 -0.005 0.000 1.358 85 C CB 0.973 28.698 27.740 -0.025 0.000 1.841 85 C HN -0.100 nan 8.230 nan 0.000 0.477 86 V N 6.120 126.003 119.914 -0.052 0.000 2.409 86 V HA 0.463 4.583 4.120 0.000 0.000 0.291 86 V C -0.270 175.796 176.094 -0.047 0.000 1.020 86 V CA -0.407 61.860 62.300 -0.054 0.000 0.848 86 V CB 1.696 33.504 31.823 -0.024 0.000 0.990 86 V HN 0.690 nan 8.190 nan 0.000 0.430 87 V N 5.151 125.029 119.914 -0.060 0.000 2.311 87 V HA 0.340 4.460 4.120 0.000 0.000 0.275 87 V C 0.314 176.417 176.094 0.015 0.000 1.022 87 V CA -0.726 61.569 62.300 -0.009 0.000 0.830 87 V CB 0.995 32.822 31.823 0.006 0.000 1.012 87 V HN 0.806 nan 8.190 nan 0.000 0.452 88 N N 4.216 122.931 118.700 0.026 0.000 2.663 88 N HA 0.081 4.821 4.740 0.000 0.000 0.250 88 N C 0.719 176.259 175.510 0.050 0.000 1.129 88 N CA 0.086 53.156 53.050 0.034 0.000 0.995 88 N CB 0.726 39.232 38.487 0.031 0.000 1.324 88 N HN 0.707 nan 8.380 nan 0.000 0.512 89 N N 1.077 119.811 118.700 0.058 0.000 2.294 89 N HA 0.056 4.796 4.740 0.000 0.000 0.186 89 N C 0.160 175.719 175.510 0.080 0.000 1.107 89 N CA -0.262 52.833 53.050 0.074 0.000 0.884 89 N CB 0.394 38.931 38.487 0.082 0.000 1.030 89 N HN 0.401 nan 8.380 nan 0.000 0.482 90 A N -0.144 122.720 122.820 0.073 0.000 2.561 90 A HA 0.517 4.837 4.320 0.000 0.000 0.234 90 A C 0.732 178.371 177.584 0.093 0.000 1.055 90 A CA 0.794 52.880 52.037 0.081 0.000 0.756 90 A CB -0.510 18.530 19.000 0.067 0.000 0.986 90 A HN 0.480 nan 8.150 nan 0.000 0.505 91 G N -0.069 108.804 108.800 0.121 0.000 2.328 91 G HA2 0.496 4.456 3.960 0.000 0.000 0.299 91 G HA3 0.496 4.456 3.960 0.000 0.000 0.299 91 G C -1.484 173.556 174.900 0.233 0.000 1.435 91 G CA -0.358 44.836 45.100 0.156 0.000 0.865 91 G HN 1.589 nan 8.290 nan 0.000 0.601 92 H N -0.322 118.838 119.070 0.150 0.000 2.759 92 H HA 0.633 5.189 4.556 0.000 0.000 0.354 92 H C -1.275 174.172 175.328 0.198 0.000 1.074 92 H CA -0.708 55.421 56.048 0.135 0.000 1.226 92 H CB 1.662 31.475 29.762 0.085 0.000 1.648 92 H HN 0.596 nan 8.280 nan 0.000 0.529 93 H N 6.702 125.525 119.070 -0.411 0.000 2.640 93 H HA 0.303 4.859 4.556 0.000 0.000 0.297 93 H C -2.497 172.362 175.328 -0.782 0.000 1.073 93 H CA -2.302 53.341 56.048 -0.675 0.000 1.305 93 H CB 0.742 29.991 29.762 -0.855 0.000 1.404 93 H HN 0.580 nan 8.280 nan 0.000 0.459 94 P HA 0.103 nan 4.420 nan 0.000 0.272 94 P C -2.549 174.735 177.300 -0.026 0.000 1.240 94 P CA -1.137 61.873 63.100 -0.149 0.000 0.791 94 P CB -0.061 31.633 31.700 -0.009 0.000 0.978 95 P HA 0.196 nan 4.420 nan 0.000 0.272 95 P C -2.473 174.789 177.300 -0.063 0.000 1.240 95 P CA -1.468 61.578 63.100 -0.090 0.000 0.791 95 P CB -1.226 30.437 31.700 -0.061 0.000 0.978 96 P HA 0.130 nan 4.420 nan 0.000 0.264 96 P C -0.523 176.754 177.300 -0.040 0.000 1.193 96 P CA 0.694 63.755 63.100 -0.065 0.000 0.763 96 P CB 0.262 31.908 31.700 -0.089 0.000 0.810 97 Q N 2.214 121.997 119.800 -0.028 0.000 2.289 97 Q HA 0.334 4.674 4.340 0.000 0.000 0.270 97 Q C -0.426 175.561 176.000 -0.021 0.000 1.038 97 Q CA -0.816 54.973 55.803 -0.023 0.000 0.812 97 Q CB 2.455 31.179 28.738 -0.023 0.000 1.300 97 Q HN 0.347 nan 8.270 nan 0.000 0.427 98 R N 2.222 122.713 120.500 -0.015 0.000 2.694 98 R HA 0.075 4.415 4.340 0.000 0.000 0.268 98 R C -1.635 174.660 176.300 -0.009 0.000 1.061 98 R CA -1.274 54.820 56.100 -0.010 0.000 1.133 98 R CB 0.060 30.358 30.300 -0.005 0.000 1.020 98 R HN 0.356 nan 8.270 nan 0.000 0.475 99 P HA -0.186 nan 4.420 nan 0.000 0.215 99 P C 0.223 177.529 177.300 0.009 0.000 1.153 99 P CA 1.347 64.446 63.100 -0.002 0.000 0.853 99 P CB 0.213 31.916 31.700 0.007 0.000 0.788 100 E N 0.260 120.466 120.200 0.010 0.000 2.265 100 E HA -0.196 4.154 4.350 0.000 0.000 0.196 100 E C 1.543 178.151 176.600 0.013 0.000 0.996 100 E CA 1.144 57.552 56.400 0.014 0.000 0.832 100 E CB -0.989 28.717 29.700 0.011 0.000 0.756 100 E HN 0.603 nan 8.360 nan 0.000 0.491 101 E N 0.726 120.931 120.200 0.008 0.000 2.481 101 E HA 0.023 4.373 4.350 0.000 0.000 0.198 101 E C 0.281 176.886 176.600 0.009 0.000 1.027 101 E CA 0.198 56.602 56.400 0.007 0.000 0.900 101 E CB 0.016 29.718 29.700 0.003 0.000 0.993 101 E HN 0.168 nan 8.360 nan 0.000 0.482 102 T N 0.244 114.803 114.554 0.009 0.000 2.882 102 T HA 0.381 4.731 4.350 0.000 0.000 0.287 102 T C 0.359 175.086 174.700 0.044 0.000 1.014 102 T CA -0.367 61.742 62.100 0.014 0.000 1.049 102 T CB 1.616 70.476 68.868 -0.014 0.000 1.001 102 T HN 0.154 nan 8.240 nan 0.000 0.525 103 S N 0.265 116.005 115.700 0.066 0.000 2.638 103 S HA 0.721 5.191 4.470 0.000 0.000 0.302 103 S C 1.336 176.022 174.600 0.143 0.000 1.096 103 S CA -0.605 57.645 58.200 0.083 0.000 0.953 103 S CB 1.388 64.624 63.200 0.060 0.000 1.107 103 S HN 1.088 nan 8.310 nan 0.000 0.503 104 A N 0.671 123.561 122.820 0.117 0.000 1.898 104 A HA -0.106 4.214 4.320 0.000 0.000 0.216 104 A C 2.179 179.822 177.584 0.097 0.000 1.181 104 A CA 1.718 53.820 52.037 0.108 0.000 0.620 104 A CB -1.146 17.874 19.000 0.034 0.000 0.819 104 A HN 0.947 nan 8.150 nan 0.000 0.442 105 Q N -0.473 119.369 119.800 0.069 0.000 2.061 105 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 105 Q C 2.039 178.089 176.000 0.084 0.000 0.984 105 Q CA 1.888 57.724 55.803 0.055 0.000 0.846 105 Q CB -0.584 28.176 28.738 0.037 0.000 0.902 105 Q HN 0.546 nan 8.270 nan 0.000 0.421 106 G N 0.111 108.971 108.800 0.100 0.000 2.422 106 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 106 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 106 G C 1.270 176.271 174.900 0.168 0.000 1.146 106 G CA 0.520 45.683 45.100 0.104 0.000 0.769 106 G HN 0.495 nan 8.290 nan 0.000 0.547 107 F N 1.029 120.988 119.950 0.015 0.000 2.113 107 F HA -0.019 4.508 4.527 0.000 0.000 0.297 107 F C 3.082 178.884 175.800 0.003 0.000 1.103 107 F CA 0.785 58.791 58.000 0.011 0.000 1.248 107 F CB 0.119 39.122 39.000 0.004 0.000 0.999 107 F HN 0.022 nan 8.300 nan 0.000 0.475 108 R N -0.141 120.468 120.500 0.182 0.000 2.083 108 R HA -0.234 4.106 4.340 0.000 0.000 0.237 108 R C 2.325 178.671 176.300 0.077 0.000 1.137 108 R CA 1.802 57.937 56.100 0.058 0.000 0.951 108 R CB -1.032 29.272 30.300 0.007 0.000 0.851 108 R HN 0.273 nan 8.270 nan 0.000 0.434 109 Q N 0.981 120.832 119.800 0.084 0.000 2.061 109 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 109 Q C 2.150 178.198 176.000 0.080 0.000 0.984 109 Q CA 1.738 57.578 55.803 0.062 0.000 0.846 109 Q CB -0.553 28.215 28.738 0.050 0.000 0.902 109 Q HN 0.411 nan 8.270 nan 0.000 0.421 110 L N -0.093 121.206 121.223 0.126 0.000 2.093 110 L HA 0.040 4.380 4.340 0.000 0.000 0.208 110 L C 2.394 179.338 176.870 0.123 0.000 1.085 110 L CA 1.736 56.658 54.840 0.137 0.000 0.755 110 L CB -0.537 41.606 42.059 0.140 0.000 0.904 110 L HN 0.399 nan 8.230 nan 0.000 0.435 111 L N -0.914 120.398 121.223 0.148 0.000 2.046 111 L HA -0.197 4.143 4.340 0.000 0.000 0.208 111 L C 2.615 179.518 176.870 0.054 0.000 1.077 111 L CA 1.017 55.913 54.840 0.094 0.000 0.747 111 L CB -0.654 41.442 42.059 0.061 0.000 0.896 111 L HN 0.245 nan 8.230 nan 0.000 0.432 112 E N 0.229 120.459 120.200 0.050 0.000 2.038 112 E HA -0.213 4.138 4.350 0.000 0.000 0.195 112 E C 2.318 178.947 176.600 0.048 0.000 1.000 112 E CA 1.425 57.849 56.400 0.039 0.000 0.803 112 E CB -0.450 29.268 29.700 0.030 0.000 0.750 112 E HN 0.450 nan 8.360 nan 0.000 0.448 113 L N 0.794 122.050 121.223 0.055 0.000 2.046 113 L HA -0.197 4.143 4.340 0.000 0.000 0.208 113 L C 1.848 178.762 176.870 0.073 0.000 1.077 113 L CA 1.260 56.138 54.840 0.064 0.000 0.747 113 L CB -0.364 41.742 42.059 0.078 0.000 0.896 113 L HN 0.058 nan 8.230 nan 0.000 0.432 114 N N -1.361 117.380 118.700 0.067 0.000 2.415 114 N HA 0.031 4.771 4.740 0.000 0.000 0.174 114 N C 1.382 176.909 175.510 0.028 0.000 1.048 114 N CA 0.468 53.543 53.050 0.043 0.000 0.895 114 N CB 0.555 39.041 38.487 -0.003 0.000 1.036 114 N HN 0.132 nan 8.380 nan 0.000 0.449 115 L N -0.657 120.588 121.223 0.037 0.000 2.586 115 L HA 0.383 4.723 4.340 0.000 0.000 0.204 115 L C 1.341 178.252 176.870 0.069 0.000 1.053 115 L CA 0.731 55.593 54.840 0.037 0.000 0.856 115 L CB -0.217 41.852 42.059 0.016 0.000 1.192 115 L HN -0.091 nan 8.230 nan 0.000 0.484 116 L N -0.169 121.092 121.223 0.064 0.000 2.240 116 L HA 0.096 4.436 4.340 0.000 0.000 0.211 116 L C 2.380 179.342 176.870 0.153 0.000 1.106 116 L CA 1.049 55.950 54.840 0.103 0.000 0.793 116 L CB -0.977 41.109 42.059 0.045 0.000 0.927 116 L HN 0.430 nan 8.230 nan 0.000 0.446 117 G N -0.620 108.238 108.800 0.097 0.000 2.418 117 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 117 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 117 G C 1.596 176.540 174.900 0.073 0.000 1.158 117 G CA 1.306 46.453 45.100 0.077 0.000 0.771 117 G HN 0.244 nan 8.290 nan 0.000 0.545 118 T N -0.051 114.551 114.554 0.081 0.000 2.684 118 T HA -0.198 4.152 4.350 0.000 0.000 0.267 118 T C 1.954 176.704 174.700 0.082 0.000 1.036 118 T CA 1.480 63.621 62.100 0.069 0.000 1.148 118 T CB -0.359 68.547 68.868 0.064 0.000 0.863 118 T HN 0.402 nan 8.240 nan 0.000 0.436 119 Y N 1.929 122.231 120.300 0.003 0.000 2.128 119 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 119 Y C 2.543 178.443 175.900 -0.000 0.000 1.154 119 Y CA 1.774 59.874 58.100 -0.000 0.000 1.149 119 Y CB -0.859 37.599 38.460 -0.003 0.000 0.976 119 Y HN 0.106 nan 8.280 nan 0.000 0.505 120 T N 1.232 115.758 114.554 -0.048 0.000 2.701 120 T HA -0.182 4.168 4.350 0.000 0.000 0.263 120 T C 1.796 176.406 174.700 -0.149 0.000 1.040 120 T CA 1.551 63.568 62.100 -0.139 0.000 1.147 120 T CB -0.733 68.155 68.868 0.033 0.000 0.865 120 T HN 0.342 nan 8.240 nan 0.000 0.426 121 L N 1.037 122.219 121.223 -0.069 0.000 2.017 121 L HA -0.099 4.241 4.340 0.000 0.000 0.208 121 L C 2.508 179.333 176.870 -0.074 0.000 1.073 121 L CA 1.881 56.689 54.840 -0.053 0.000 0.745 121 L CB -1.178 40.867 42.059 -0.023 0.000 0.894 121 L HN 0.206 nan 8.230 nan 0.000 0.432 122 T N -0.506 113.992 114.554 -0.093 0.000 2.684 122 T HA -0.263 4.087 4.350 0.000 0.000 0.267 122 T C 1.863 176.479 174.700 -0.140 0.000 1.036 122 T CA 1.835 63.880 62.100 -0.092 0.000 1.148 122 T CB -0.245 68.580 68.868 -0.071 0.000 0.863 122 T HN 0.348 nan 8.240 nan 0.000 0.436 123 K N 0.712 120.955 120.400 -0.262 0.000 2.032 123 K HA -0.050 4.270 4.320 0.000 0.000 0.209 123 K C 2.164 178.663 176.600 -0.168 0.000 1.048 123 K CA 1.291 57.406 56.287 -0.287 0.000 0.927 123 K CB -0.324 31.869 32.500 -0.512 0.000 0.712 123 K HN 0.279 nan 8.250 nan 0.000 0.441 124 L N -0.016 121.133 121.223 -0.123 0.000 2.156 124 L HA -0.050 4.290 4.340 0.000 0.000 0.208 124 L C 2.467 179.369 176.870 0.054 0.000 1.095 124 L CA 0.893 55.712 54.840 -0.035 0.000 0.770 124 L CB -0.303 41.747 42.059 -0.015 0.000 0.914 124 L HN 0.303 nan 8.230 nan 0.000 0.439 125 A N -0.316 122.527 122.820 0.038 0.000 2.016 125 A HA -0.043 4.277 4.320 0.000 0.000 0.217 125 A C 2.223 179.858 177.584 0.085 0.000 1.162 125 A CA 0.645 52.752 52.037 0.116 0.000 0.662 125 A CB -0.390 18.637 19.000 0.045 0.000 0.812 125 A HN 0.299 nan 8.150 nan 0.000 0.450 126 L N -0.316 120.889 121.223 -0.030 0.000 2.042 126 L HA -0.146 4.194 4.340 0.000 0.000 0.210 126 L C -0.522 176.263 176.870 -0.142 0.000 1.076 126 L CA 1.592 56.384 54.840 -0.080 0.000 0.749 126 L CB -1.240 40.747 42.059 -0.119 0.000 0.893 126 L HN 0.235 nan 8.230 nan 0.000 0.432 127 P HA -0.210 nan 4.420 nan 0.000 0.216 127 P C 0.946 178.006 177.300 -0.400 0.000 1.150 127 P CA 1.674 64.534 63.100 -0.399 0.000 0.843 127 P CB -0.050 31.291 31.700 -0.598 0.000 0.787 128 Y N -1.702 118.567 120.300 -0.052 0.000 2.365 128 Y HA 0.033 4.583 4.550 0.000 0.000 0.293 128 Y C 2.303 178.187 175.900 -0.026 0.000 1.119 128 Y CA 0.320 58.400 58.100 -0.034 0.000 1.203 128 Y CB -0.966 37.477 38.460 -0.027 0.000 1.026 128 Y HN -0.181 nan 8.280 nan 0.000 0.549 129 L N -0.160 121.124 121.223 0.102 0.000 2.083 129 L HA -0.211 4.129 4.340 0.000 0.000 0.209 129 L C 2.405 179.294 176.870 0.031 0.000 1.083 129 L CA 1.338 56.212 54.840 0.056 0.000 0.752 129 L CB -0.424 41.656 42.059 0.035 0.000 0.899 129 L HN 0.212 nan 8.230 nan 0.000 0.433 130 R N 0.078 120.571 120.500 -0.012 0.000 2.075 130 R HA -0.136 4.204 4.340 0.000 0.000 0.232 130 R C 2.314 178.626 176.300 0.019 0.000 1.126 130 R CA 1.092 57.189 56.100 -0.005 0.000 0.963 130 R CB -0.162 30.083 30.300 -0.092 0.000 0.858 130 R HN 0.347 nan 8.270 nan 0.000 0.435 131 K N 0.411 120.814 120.400 0.005 0.000 2.063 131 K HA -0.106 4.214 4.320 0.000 0.000 0.208 131 K C 2.087 178.711 176.600 0.040 0.000 1.048 131 K CA 1.892 58.193 56.287 0.024 0.000 0.928 131 K CB -0.104 32.419 32.500 0.038 0.000 0.713 131 K HN 0.185 nan 8.250 nan 0.000 0.442 132 S N 0.419 116.148 115.700 0.048 0.000 2.593 132 S HA -0.015 4.455 4.470 0.000 0.000 0.217 132 S C 0.243 174.868 174.600 0.042 0.000 0.966 132 S CA -0.099 58.126 58.200 0.040 0.000 0.914 132 S CB 0.134 63.358 63.200 0.040 0.000 0.776 132 S HN 0.152 nan 8.310 nan 0.000 0.523 133 Q N 0.610 120.440 119.800 0.050 0.000 2.451 133 Q HA -0.128 4.212 4.340 0.000 0.000 0.305 133 Q C 0.542 176.581 176.000 0.065 0.000 1.345 133 Q CA 0.906 56.745 55.803 0.059 0.000 0.854 133 Q CB -2.369 26.402 28.738 0.055 0.000 1.162 133 Q HN 0.765 nan 8.270 nan 0.000 0.440 134 G N 0.902 109.741 108.800 0.064 0.000 2.508 134 G HA2 0.491 4.451 3.960 0.000 0.000 0.278 134 G HA3 0.491 4.451 3.960 0.000 0.000 0.278 134 G C 0.229 175.171 174.900 0.070 0.000 1.389 134 G CA 0.101 45.248 45.100 0.077 0.000 1.050 134 G HN 0.499 nan 8.290 nan 0.000 0.522 135 N N -3.301 115.441 118.700 0.069 0.000 2.525 135 N HA 0.534 5.274 4.740 0.000 0.000 0.270 135 N C -1.624 173.902 175.510 0.027 0.000 1.321 135 N CA -0.851 52.225 53.050 0.044 0.000 0.797 135 N CB 2.371 40.880 38.487 0.037 0.000 1.529 135 N HN 0.372 nan 8.380 nan 0.000 0.491 136 V N 0.938 120.863 119.914 0.018 0.000 2.495 136 V HA 0.488 4.608 4.120 0.000 0.000 0.298 136 V C -0.514 175.590 176.094 0.017 0.000 1.031 136 V CA -0.591 61.717 62.300 0.013 0.000 0.871 136 V CB 1.102 32.931 31.823 0.010 0.000 0.988 136 V HN 0.646 nan 8.190 nan 0.000 0.432 137 I N 4.855 125.438 120.570 0.022 0.000 2.411 137 I HA 0.428 4.598 4.170 0.000 0.000 0.284 137 I C -0.528 175.614 176.117 0.041 0.000 1.012 137 I CA -0.503 60.821 61.300 0.039 0.000 1.119 137 I CB 1.547 39.589 38.000 0.070 0.000 1.261 137 I HN 0.537 nan 8.210 nan 0.000 0.448 138 N N 6.989 125.712 118.700 0.039 0.000 2.438 138 N HA 0.390 5.130 4.740 0.000 0.000 0.282 138 N C -0.503 175.036 175.510 0.049 0.000 1.037 138 N CA -0.509 52.565 53.050 0.040 0.000 0.942 138 N CB 2.227 40.733 38.487 0.032 0.000 1.136 138 N HN 0.373 nan 8.380 nan 0.000 0.481 139 I N 1.323 121.927 120.570 0.055 0.000 2.281 139 I HA 0.138 4.308 4.170 0.000 0.000 0.293 139 I C 1.306 177.454 176.117 0.052 0.000 1.085 139 I CA 0.113 61.452 61.300 0.065 0.000 1.257 139 I CB -0.197 37.852 38.000 0.081 0.000 1.430 139 I HN 0.369 nan 8.210 nan 0.000 0.489 140 S N 4.307 120.033 115.700 0.043 0.000 2.389 140 S HA 0.559 5.029 4.470 0.000 0.000 0.230 140 S C 0.247 174.872 174.600 0.041 0.000 1.197 140 S CA -0.177 58.033 58.200 0.016 0.000 1.092 140 S CB 1.003 64.206 63.200 0.005 0.000 1.050 140 S HN 0.681 nan 8.310 nan 0.000 0.466 141 S N -0.848 114.874 115.700 0.036 0.000 2.547 141 S HA 0.372 4.842 4.470 0.000 0.000 0.270 141 S C 0.080 174.727 174.600 0.077 0.000 1.150 141 S CA -0.583 57.674 58.200 0.095 0.000 0.850 141 S CB 1.042 64.351 63.200 0.182 0.000 1.118 141 S HN 0.564 nan 8.310 nan 0.000 0.461 142 L N 4.970 126.251 121.223 0.097 0.000 2.089 142 L HA -0.064 4.277 4.340 0.000 0.000 0.213 142 L C 2.348 179.265 176.870 0.079 0.000 1.079 142 L CA 3.000 57.889 54.840 0.081 0.000 0.758 142 L CB -0.782 41.330 42.059 0.089 0.000 0.891 142 L HN 0.837 nan 8.230 nan 0.000 0.433 143 V N -2.743 117.239 119.914 0.113 0.000 2.913 143 V HA 0.005 4.125 4.120 0.000 0.000 0.260 143 V C 2.337 178.467 176.094 0.059 0.000 1.098 143 V CA 1.393 63.760 62.300 0.111 0.000 1.121 143 V CB -1.881 30.058 31.823 0.193 0.000 0.714 143 V HN 0.426 nan 8.190 nan 0.000 0.487 144 G N -0.044 108.771 108.800 0.025 0.000 2.432 144 G HA2 -0.070 3.890 3.960 0.000 0.000 0.219 144 G HA3 -0.070 3.890 3.960 0.000 0.000 0.219 144 G C 1.601 176.505 174.900 0.008 0.000 1.135 144 G CA 1.116 46.209 45.100 -0.011 0.000 0.767 144 G HN 0.875 nan 8.290 nan 0.000 0.550 145 A N 0.696 123.529 122.820 0.021 0.000 1.911 145 A HA 0.311 4.631 4.320 0.000 0.000 0.212 145 A C 2.246 179.845 177.584 0.023 0.000 1.189 145 A CA 1.172 53.221 52.037 0.021 0.000 0.639 145 A CB -0.122 18.892 19.000 0.023 0.000 0.839 145 A HN 0.662 nan 8.150 nan 0.000 0.449 146 I N -4.512 116.077 120.570 0.032 0.000 4.057 146 I HA 0.531 4.701 4.170 0.000 0.000 0.334 146 I C 0.873 177.013 176.117 0.038 0.000 1.308 146 I CA 0.231 61.551 61.300 0.033 0.000 1.125 146 I CB -0.023 37.998 38.000 0.035 0.000 1.034 146 I HN 0.426 nan 8.210 nan 0.000 0.401 147 G N 2.101 110.926 108.800 0.043 0.000 2.781 147 G HA2 -0.184 3.776 3.960 0.000 0.000 0.683 147 G HA3 -0.184 3.776 3.960 0.000 0.000 0.683 147 G C -0.917 174.021 174.900 0.064 0.000 1.390 147 G CA 0.056 45.184 45.100 0.047 0.000 0.850 147 G HN 0.841 nan 8.290 nan 0.000 0.557 148 Q N -0.574 119.266 119.800 0.065 0.000 2.391 148 Q HA 0.660 5.000 4.340 0.000 0.000 0.279 148 Q C -0.121 175.909 176.000 0.049 0.000 1.028 148 Q CA -0.261 55.584 55.803 0.071 0.000 0.836 148 Q CB 1.721 30.526 28.738 0.112 0.000 1.414 148 Q HN 2.260 nan 8.270 nan 0.000 0.397 149 A N 2.444 125.286 122.820 0.036 0.000 2.425 149 A HA 0.243 4.563 4.320 0.000 0.000 0.249 149 A C -0.087 177.503 177.584 0.011 0.000 1.084 149 A CA 0.558 52.606 52.037 0.020 0.000 0.781 149 A CB 0.191 19.200 19.000 0.015 0.000 1.019 149 A HN 0.960 nan 8.150 nan 0.000 0.490 150 Q N -1.000 118.801 119.800 0.002 0.000 2.468 150 Q HA -0.232 4.108 4.340 0.000 0.000 0.289 150 Q C 0.204 176.203 176.000 -0.003 0.000 1.299 150 Q CA 0.818 56.616 55.803 -0.008 0.000 0.838 150 Q CB -1.937 26.789 28.738 -0.019 0.000 1.195 150 Q HN 1.682 nan 8.270 nan 0.000 0.456 151 A N -0.979 121.839 122.820 -0.002 0.000 3.019 151 A HA 0.399 4.719 4.320 0.000 0.000 0.202 151 A C 0.677 178.232 177.584 -0.047 0.000 0.924 151 A CA -0.032 52.002 52.037 -0.005 0.000 1.156 151 A CB 0.353 19.396 19.000 0.072 0.000 1.265 151 A HN 0.124 nan 8.150 nan 0.000 0.526 152 V N 0.874 120.730 119.914 -0.097 0.000 2.233 152 V HA -0.155 3.965 4.120 0.000 0.000 0.247 152 V C -0.088 175.810 176.094 -0.326 0.000 1.050 152 V CA 2.979 65.191 62.300 -0.146 0.000 1.010 152 V CB -0.974 30.782 31.823 -0.113 0.000 0.637 152 V HN 0.485 nan 8.190 nan 0.000 0.444 153 P HA -0.207 nan 4.420 nan 0.000 0.215 153 P C 1.584 178.623 177.300 -0.435 0.000 1.157 153 P CA 1.659 64.162 63.100 -0.995 0.000 0.868 153 P CB -0.165 30.988 31.700 -0.912 0.000 0.788 154 Y N 0.292 120.369 120.300 -0.372 0.000 2.145 154 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 154 Y C 2.116 177.888 175.900 -0.213 0.000 1.145 154 Y CA 1.392 59.296 58.100 -0.327 0.000 1.148 154 Y CB -0.998 37.110 38.460 -0.587 0.000 0.981 154 Y HN -0.300 nan 8.280 nan 0.000 0.507 155 V N 0.529 120.372 119.914 -0.119 0.000 2.332 155 V HA -0.356 3.764 4.120 0.000 0.000 0.248 155 V C 2.681 178.700 176.094 -0.124 0.000 1.055 155 V CA 1.837 64.074 62.300 -0.105 0.000 1.038 155 V CB -1.612 30.209 31.823 -0.002 0.000 0.651 155 V HN 0.591 nan 8.190 nan 0.000 0.450 156 A N 0.784 123.550 122.820 -0.091 0.000 1.908 156 A HA -0.265 4.055 4.320 0.000 0.000 0.218 156 A C 2.525 180.109 177.584 0.001 0.000 1.181 156 A CA 2.738 54.787 52.037 0.019 0.000 0.627 156 A CB -1.107 18.014 19.000 0.201 0.000 0.818 156 A HN 0.656 nan 8.150 nan 0.000 0.445 157 T N -2.832 111.683 114.554 -0.064 0.000 2.833 157 T HA -0.105 4.245 4.350 0.000 0.000 0.269 157 T C 1.787 176.396 174.700 -0.152 0.000 1.054 157 T CA 1.516 63.568 62.100 -0.080 0.000 1.135 157 T CB -0.151 68.651 68.868 -0.109 0.000 0.869 157 T HN 0.267 nan 8.240 nan 0.000 0.466 158 K N 1.153 121.399 120.400 -0.258 0.000 2.137 158 K HA 0.244 4.564 4.320 0.000 0.000 0.202 158 K C 2.661 179.200 176.600 -0.102 0.000 1.052 158 K CA 1.121 57.276 56.287 -0.221 0.000 0.961 158 K CB -1.157 31.147 32.500 -0.326 0.000 0.741 158 K HN 0.519 nan 8.250 nan 0.000 0.452 159 G N 1.352 110.107 108.800 -0.076 0.000 2.440 159 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 159 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 159 G C 1.689 176.577 174.900 -0.020 0.000 1.154 159 G CA 1.300 46.382 45.100 -0.031 0.000 0.767 159 G HN 0.358 nan 8.290 nan 0.000 0.552 160 A N 0.161 122.968 122.820 -0.021 0.000 1.883 160 A HA 0.032 4.352 4.320 0.000 0.000 0.217 160 A C 2.630 180.208 177.584 -0.009 0.000 1.186 160 A CA 1.955 53.985 52.037 -0.011 0.000 0.624 160 A CB -0.764 18.232 19.000 -0.007 0.000 0.822 160 A HN 0.272 nan 8.150 nan 0.000 0.444 161 V N -0.334 119.569 119.914 -0.019 0.000 2.287 161 V HA -0.249 3.871 4.120 0.000 0.000 0.248 161 V C 2.764 178.859 176.094 0.002 0.000 1.053 161 V CA 2.560 64.856 62.300 -0.006 0.000 1.027 161 V CB -1.264 30.547 31.823 -0.019 0.000 0.646 161 V HN 0.617 nan 8.190 nan 0.000 0.447 162 T N 0.122 114.672 114.554 -0.006 0.000 2.746 162 T HA -0.124 4.226 4.350 0.000 0.000 0.267 162 T C 2.036 176.739 174.700 0.005 0.000 1.039 162 T CA 1.566 63.667 62.100 0.002 0.000 1.142 162 T CB -0.388 68.480 68.868 -0.001 0.000 0.866 162 T HN 0.572 nan 8.240 nan 0.000 0.444 163 A N 1.379 124.200 122.820 0.003 0.000 1.873 163 A HA -0.020 4.300 4.320 0.000 0.000 0.215 163 A C 2.320 179.910 177.584 0.010 0.000 1.186 163 A CA 1.707 53.746 52.037 0.004 0.000 0.616 163 A CB -0.748 18.253 19.000 0.001 0.000 0.823 163 A HN 0.490 nan 8.150 nan 0.000 0.442 164 M N -0.386 119.222 119.600 0.014 0.000 2.108 164 M HA -0.169 4.311 4.480 0.000 0.000 0.261 164 M C 2.062 178.380 176.300 0.030 0.000 1.066 164 M CA 2.207 57.523 55.300 0.027 0.000 1.107 164 M CB -0.456 32.168 32.600 0.040 0.000 1.356 164 M HN 0.454 nan 8.290 nan 0.000 0.406 165 T N 1.107 115.675 114.554 0.024 0.000 2.685 165 T HA -0.218 4.132 4.350 0.000 0.000 0.268 165 T C 1.619 176.328 174.700 0.015 0.000 1.034 165 T CA 1.953 64.065 62.100 0.021 0.000 1.149 165 T CB -0.257 68.621 68.868 0.017 0.000 0.860 165 T HN 0.507 nan 8.240 nan 0.000 0.449 166 K N 0.918 121.325 120.400 0.011 0.000 2.097 166 K HA 0.121 4.441 4.320 0.000 0.000 0.205 166 K C 2.728 179.333 176.600 0.008 0.000 1.050 166 K CA 1.048 57.337 56.287 0.005 0.000 0.938 166 K CB -0.242 32.259 32.500 0.002 0.000 0.718 166 K HN 0.294 nan 8.250 nan 0.000 0.442 167 A N 1.594 124.423 122.820 0.015 0.000 1.873 167 A HA -0.151 4.169 4.320 0.000 0.000 0.215 167 A C 2.135 179.736 177.584 0.028 0.000 1.186 167 A CA 1.103 53.152 52.037 0.020 0.000 0.616 167 A CB -0.589 18.426 19.000 0.024 0.000 0.823 167 A HN 0.175 nan 8.150 nan 0.000 0.442 168 L N -0.112 121.131 121.223 0.034 0.000 2.012 168 L HA -0.125 4.215 4.340 0.000 0.000 0.210 168 L C 2.816 179.706 176.870 0.033 0.000 1.073 168 L CA 2.134 56.997 54.840 0.037 0.000 0.748 168 L CB -0.863 41.218 42.059 0.036 0.000 0.891 168 L HN 0.394 nan 8.230 nan 0.000 0.431 169 A N -0.668 122.165 122.820 0.021 0.000 1.927 169 A HA -0.259 4.061 4.320 0.000 0.000 0.220 169 A C 2.287 179.880 177.584 0.015 0.000 1.185 169 A CA 2.373 54.417 52.037 0.012 0.000 0.639 169 A CB -0.989 18.008 19.000 -0.006 0.000 0.820 169 A HN 0.509 nan 8.150 nan 0.000 0.451 170 L N -0.933 120.299 121.223 0.014 0.000 2.027 170 L HA -0.165 4.175 4.340 0.000 0.000 0.206 170 L C 2.169 179.058 176.870 0.032 0.000 1.074 170 L CA 1.438 56.286 54.840 0.012 0.000 0.745 170 L CB -0.660 41.404 42.059 0.009 0.000 0.898 170 L HN 0.282 nan 8.230 nan 0.000 0.433 171 D N -0.188 120.243 120.400 0.051 0.000 2.144 171 D HA -0.152 4.488 4.640 0.000 0.000 0.199 171 D C 1.961 178.352 176.300 0.153 0.000 0.984 171 D CA 1.094 55.145 54.000 0.085 0.000 0.834 171 D CB 0.041 40.885 40.800 0.073 0.000 0.955 171 D HN 0.250 nan 8.370 nan 0.000 0.465 172 E N -0.294 119.986 120.200 0.133 0.000 2.481 172 E HA 0.053 4.403 4.350 0.000 0.000 0.198 172 E C 1.878 178.580 176.600 0.171 0.000 1.027 172 E CA 0.035 56.559 56.400 0.206 0.000 0.900 172 E CB 0.280 30.045 29.700 0.108 0.000 0.993 172 E HN 0.223 nan 8.360 nan 0.000 0.482 173 S N 1.045 116.791 115.700 0.077 0.000 2.402 173 S HA -0.060 4.410 4.470 0.000 0.000 0.229 173 S C -0.757 173.825 174.600 -0.029 0.000 1.021 173 S CA 0.533 58.747 58.200 0.024 0.000 0.974 173 S CB -1.423 61.773 63.200 -0.006 0.000 0.800 173 S HN 0.115 nan 8.310 nan 0.000 0.484 174 P HA -0.037 nan 4.420 nan 0.000 0.221 174 P C 0.241 177.270 177.300 -0.452 0.000 1.145 174 P CA 0.950 63.854 63.100 -0.328 0.000 0.795 174 P CB -0.251 31.137 31.700 -0.519 0.000 0.775 175 Y N -2.071 118.229 120.300 0.000 0.000 2.485 175 Y HA 0.396 4.946 4.550 0.000 0.000 0.260 175 Y C 1.796 177.699 175.900 0.005 0.000 1.173 175 Y CA 0.161 58.260 58.100 -0.001 0.000 1.252 175 Y CB -0.412 38.042 38.460 -0.009 0.000 1.123 175 Y HN -0.059 nan 8.280 nan 0.000 0.524 176 G N 0.488 109.345 108.800 0.094 0.000 2.153 176 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 176 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 176 G C -0.231 174.717 174.900 0.081 0.000 0.994 176 G CA 0.313 45.457 45.100 0.074 0.000 0.698 176 G HN 0.156 nan 8.290 nan 0.000 0.521 177 V N 1.188 121.161 119.914 0.098 0.000 2.348 177 V HA 0.428 4.548 4.120 0.000 0.000 0.270 177 V C 0.989 177.113 176.094 0.051 0.000 1.037 177 V CA -0.597 61.747 62.300 0.073 0.000 0.872 177 V CB 0.926 32.792 31.823 0.073 0.000 1.002 177 V HN 0.408 nan 8.190 nan 0.000 0.464 178 R N 3.339 123.860 120.500 0.035 0.000 2.441 178 R HA 0.630 4.970 4.340 0.000 0.000 0.284 178 R C -0.912 175.394 176.300 0.010 0.000 1.070 178 R CA -0.348 55.759 56.100 0.012 0.000 1.047 178 R CB 1.396 31.695 30.300 -0.002 0.000 1.016 178 R HN 0.513 nan 8.270 nan 0.000 0.477 179 V N 3.874 123.789 119.914 0.003 0.000 2.447 179 V HA 0.342 4.462 4.120 0.000 0.000 0.292 179 V C -0.619 175.476 176.094 0.001 0.000 1.021 179 V CA -0.877 61.427 62.300 0.007 0.000 0.850 179 V CB 1.319 33.150 31.823 0.013 0.000 1.005 179 V HN 0.780 nan 8.190 nan 0.000 0.426 180 N N 2.411 121.113 118.700 0.004 0.000 2.380 180 N HA 0.757 5.497 4.740 0.000 0.000 0.290 180 N C -0.840 174.682 175.510 0.021 0.000 1.236 180 N CA -0.327 52.727 53.050 0.007 0.000 0.780 180 N CB 2.579 41.065 38.487 -0.002 0.000 1.438 180 N HN 0.816 nan 8.380 nan 0.000 0.491 181 C N -0.946 118.371 119.300 0.027 0.000 2.971 181 C HA 0.770 5.230 4.460 0.000 0.000 0.310 181 C C -0.378 174.641 174.990 0.049 0.000 1.285 181 C CA -0.854 58.186 59.018 0.037 0.000 1.593 181 C CB 0.194 27.953 27.740 0.031 0.000 2.076 181 C HN 0.639 nan 8.230 nan 0.000 0.472 182 I N 1.899 122.503 120.570 0.057 0.000 2.474 182 I HA 0.425 4.595 4.170 0.000 0.000 0.294 182 I C 0.021 176.175 176.117 0.062 0.000 1.005 182 I CA -0.026 61.313 61.300 0.065 0.000 1.113 182 I CB 2.140 40.185 38.000 0.076 0.000 1.289 182 I HN 0.775 nan 8.210 nan 0.000 0.436 183 S N 6.760 122.496 115.700 0.061 0.000 2.532 183 S HA 0.392 4.862 4.470 0.000 0.000 0.256 183 S C -2.471 172.175 174.600 0.076 0.000 1.298 183 S CA -1.211 57.028 58.200 0.065 0.000 1.166 183 S CB 0.820 64.052 63.200 0.053 0.000 1.022 183 S HN 0.301 nan 8.310 nan 0.000 0.480 184 P HA 0.275 nan 4.420 nan 0.000 0.272 184 P C 0.670 178.042 177.300 0.120 0.000 1.223 184 P CA -0.050 63.111 63.100 0.102 0.000 0.784 184 P CB 0.684 32.453 31.700 0.116 0.000 0.923 185 G N 1.593 110.463 108.800 0.117 0.000 3.434 185 G HA2 0.088 4.049 3.960 0.000 0.000 0.192 185 G HA3 0.088 4.049 3.960 0.000 0.000 0.192 185 G C -0.212 174.801 174.900 0.188 0.000 1.704 185 G CA -0.214 44.969 45.100 0.138 0.000 0.936 185 G HN 0.435 nan 8.290 nan 0.000 0.623 186 N N 1.579 120.390 118.700 0.185 0.000 2.415 186 N HA 0.272 5.012 4.740 0.000 0.000 0.246 186 N C -0.760 174.817 175.510 0.112 0.000 1.078 186 N CA 0.079 53.279 53.050 0.250 0.000 0.942 186 N CB 1.248 39.858 38.487 0.205 0.000 1.140 186 N HN 0.080 nan 8.380 nan 0.000 0.501 187 I N 1.738 122.416 120.570 0.179 0.000 2.362 187 I HA 0.196 4.366 4.170 0.000 0.000 0.289 187 I C 0.344 176.527 176.117 0.109 0.000 0.994 187 I CA -0.844 60.528 61.300 0.120 0.000 1.158 187 I CB 1.322 39.401 38.000 0.132 0.000 1.315 187 I HN 0.383 nan 8.210 nan 0.000 0.451 188 W N 8.421 129.623 121.300 -0.164 0.000 2.446 188 W HA 0.293 4.953 4.660 0.000 0.000 0.316 188 W C -0.691 175.817 176.519 -0.018 0.000 1.376 188 W CA 0.123 57.357 57.345 -0.186 0.000 1.300 188 W CB 0.893 30.222 29.460 -0.218 0.000 1.351 188 W HN 0.721 nan 8.180 nan 0.000 0.530 189 T N 2.810 117.025 114.554 -0.566 0.000 2.841 189 T HA 0.380 4.730 4.350 0.000 0.000 0.296 189 T C -2.270 172.043 174.700 -0.645 0.000 1.166 189 T CA -1.502 60.328 62.100 -0.450 0.000 1.007 189 T CB 2.078 70.861 68.868 -0.142 0.000 1.253 189 T HN 0.072 nan 8.240 nan 0.000 0.511 190 P HA 0.005 nan 4.420 nan 0.000 0.218 190 P C 1.696 178.867 177.300 -0.215 0.000 1.149 190 P CA 0.205 63.126 63.100 -0.297 0.000 0.817 190 P CB -0.021 31.583 31.700 -0.159 0.000 0.785 191 L N -1.573 119.555 121.223 -0.158 0.000 2.012 191 L HA -0.088 4.252 4.340 0.000 0.000 0.210 191 L C 2.238 179.022 176.870 -0.143 0.000 1.073 191 L CA 1.753 56.520 54.840 -0.122 0.000 0.748 191 L CB -1.422 40.586 42.059 -0.086 0.000 0.891 191 L HN -0.060 nan 8.230 nan 0.000 0.431 192 W N 0.724 121.844 121.300 -0.300 0.000 2.335 192 W HA -0.258 4.402 4.660 0.000 0.000 0.311 192 W C 2.702 179.077 176.519 -0.240 0.000 1.213 192 W CA 2.146 59.337 57.345 -0.258 0.000 1.274 192 W CB -0.052 29.270 29.460 -0.229 0.000 1.148 192 W HN 0.311 nan 8.180 nan 0.000 0.498 193 E N 0.172 120.307 120.200 -0.108 0.000 2.160 193 E HA -0.302 4.048 4.350 0.000 0.000 0.195 193 E C 1.946 178.558 176.600 0.020 0.000 0.991 193 E CA 1.774 58.164 56.400 -0.015 0.000 0.810 193 E CB -0.142 29.438 29.700 -0.200 0.000 0.742 193 E HN 0.629 nan 8.360 nan 0.000 0.466 194 E N -0.221 119.941 120.200 -0.063 0.000 2.216 194 E HA -0.086 4.264 4.350 0.000 0.000 0.192 194 E C 2.192 178.728 176.600 -0.107 0.000 0.973 194 E CA 0.123 56.485 56.400 -0.064 0.000 0.851 194 E CB -0.293 29.369 29.700 -0.063 0.000 0.804 194 E HN 0.222 nan 8.360 nan 0.000 0.477 195 L N 1.265 122.368 121.223 -0.200 0.000 2.083 195 L HA -0.114 4.226 4.340 0.000 0.000 0.209 195 L C 2.718 179.439 176.870 -0.248 0.000 1.083 195 L CA 1.361 56.022 54.840 -0.298 0.000 0.752 195 L CB -0.359 41.378 42.059 -0.537 0.000 0.899 195 L HN 0.294 nan 8.230 nan 0.000 0.433 196 A N -0.304 122.407 122.820 -0.182 0.000 2.014 196 A HA -0.044 4.276 4.320 0.000 0.000 0.218 196 A C 2.473 180.064 177.584 0.011 0.000 1.163 196 A CA 1.226 53.238 52.037 -0.043 0.000 0.652 196 A CB -0.585 18.548 19.000 0.221 0.000 0.808 196 A HN 0.372 nan 8.150 nan 0.000 0.449 197 A N -0.315 122.510 122.820 0.009 0.000 2.131 197 A HA 0.010 4.330 4.320 0.000 0.000 0.220 197 A C 1.843 179.422 177.584 -0.009 0.000 1.158 197 A CA 1.274 53.319 52.037 0.014 0.000 0.665 197 A CB -0.482 18.523 19.000 0.008 0.000 0.795 197 A HN 0.489 nan 8.150 nan 0.000 0.460 198 L N -0.563 120.637 121.223 -0.038 0.000 2.592 198 L HA 0.116 4.456 4.340 0.000 0.000 0.227 198 L C 0.454 177.302 176.870 -0.038 0.000 1.127 198 L CA -0.456 54.359 54.840 -0.043 0.000 0.884 198 L CB -0.275 41.743 42.059 -0.069 0.000 1.065 198 L HN 0.323 nan 8.230 nan 0.000 0.457 199 M N -0.289 119.293 119.600 -0.031 0.000 2.267 199 M HA 0.257 4.737 4.480 0.000 0.000 0.303 199 M C -1.171 175.125 176.300 -0.005 0.000 1.164 199 M CA -2.300 52.986 55.300 -0.023 0.000 1.060 199 M CB -0.516 32.074 32.600 -0.017 0.000 1.455 199 M HN -0.293 nan 8.290 nan 0.000 0.483 200 P HA -0.064 nan 4.420 nan 0.000 0.218 200 P C -0.334 176.972 177.300 0.010 0.000 1.149 200 P CA 1.361 64.463 63.100 0.003 0.000 0.817 200 P CB 0.245 31.947 31.700 0.002 0.000 0.785 201 D N -2.306 118.104 120.400 0.016 0.000 2.386 201 D HA 0.168 4.808 4.640 0.000 0.000 0.247 201 D C -2.242 174.082 176.300 0.040 0.000 1.336 201 D CA -2.163 51.852 54.000 0.024 0.000 0.976 201 D CB 1.178 41.991 40.800 0.021 0.000 1.257 201 D HN -0.180 nan 8.370 nan 0.000 0.570 202 P HA -0.111 nan 4.420 nan 0.000 0.214 202 P C 1.440 178.796 177.300 0.093 0.000 1.162 202 P CA 0.700 63.847 63.100 0.079 0.000 0.879 202 P CB 0.249 31.994 31.700 0.076 0.000 0.786 203 R N 0.781 121.318 120.500 0.061 0.000 2.096 203 R HA -0.165 4.175 4.340 0.000 0.000 0.240 203 R C 1.970 178.291 176.300 0.035 0.000 1.139 203 R CA 2.391 58.515 56.100 0.040 0.000 0.952 203 R CB -1.403 28.907 30.300 0.017 0.000 0.854 203 R HN 0.076 nan 8.270 nan 0.000 0.436 204 A N 0.420 123.261 122.820 0.035 0.000 1.940 204 A HA -0.129 4.191 4.320 0.000 0.000 0.219 204 A C 2.392 180.011 177.584 0.058 0.000 1.176 204 A CA 2.010 54.066 52.037 0.033 0.000 0.631 204 A CB -0.634 18.383 19.000 0.028 0.000 0.814 204 A HN 0.518 nan 8.150 nan 0.000 0.446 205 S N -0.667 115.088 115.700 0.091 0.000 2.402 205 S HA -0.026 4.444 4.470 0.000 0.000 0.229 205 S C 1.734 176.486 174.600 0.253 0.000 1.021 205 S CA 1.204 59.495 58.200 0.152 0.000 0.974 205 S CB -0.403 62.887 63.200 0.150 0.000 0.800 205 S HN 0.551 nan 8.310 nan 0.000 0.484 206 I N 0.787 121.477 120.570 0.199 0.000 2.286 206 I HA -0.113 4.057 4.170 0.000 0.000 0.245 206 I C 2.569 178.641 176.117 -0.075 0.000 1.104 206 I CA 0.834 62.190 61.300 0.093 0.000 1.397 206 I CB -0.192 37.823 38.000 0.024 0.000 1.072 206 I HN 0.135 nan 8.210 nan 0.000 0.417 207 R N 1.556 122.030 120.500 -0.043 0.000 2.097 207 R HA -0.227 4.113 4.340 0.000 0.000 0.236 207 R C 2.079 178.362 176.300 -0.028 0.000 1.135 207 R CA 1.947 58.011 56.100 -0.059 0.000 0.934 207 R CB -0.417 29.865 30.300 -0.030 0.000 0.846 207 R HN 0.324 nan 8.270 nan 0.000 0.431 208 E N -1.353 118.864 120.200 0.029 0.000 2.118 208 E HA -0.141 4.209 4.350 0.000 0.000 0.195 208 E C 1.834 178.478 176.600 0.073 0.000 0.992 208 E CA 1.170 57.602 56.400 0.053 0.000 0.804 208 E CB -0.292 29.457 29.700 0.080 0.000 0.741 208 E HN 0.647 nan 8.360 nan 0.000 0.458 209 G N 0.557 109.426 108.800 0.115 0.000 2.422 209 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 209 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 209 G C 1.504 176.356 174.900 -0.079 0.000 1.140 209 G CA 0.486 45.655 45.100 0.115 0.000 0.775 209 G HN 0.103 nan 8.290 nan 0.000 0.545 210 M N -0.120 119.385 119.600 -0.157 0.000 2.132 210 M HA 0.146 4.626 4.480 0.000 0.000 0.263 210 M C 2.246 178.494 176.300 -0.086 0.000 1.065 210 M CA 1.036 56.235 55.300 -0.167 0.000 1.122 210 M CB -0.204 32.276 32.600 -0.199 0.000 1.365 210 M HN 0.098 nan 8.290 nan 0.000 0.411 211 L N -0.464 120.729 121.223 -0.051 0.000 2.552 211 L HA 0.034 4.374 4.340 0.000 0.000 0.227 211 L C 2.431 179.301 176.870 0.000 0.000 1.146 211 L CA -0.068 54.758 54.840 -0.024 0.000 0.858 211 L CB -0.670 41.380 42.059 -0.015 0.000 0.969 211 L HN 0.245 nan 8.230 nan 0.000 0.451 212 A N -0.761 122.068 122.820 0.014 0.000 2.119 212 A HA -0.064 4.256 4.320 0.000 0.000 0.217 212 A C 0.878 178.478 177.584 0.027 0.000 1.153 212 A CA 0.691 52.751 52.037 0.038 0.000 0.692 212 A CB -0.171 18.874 19.000 0.075 0.000 0.799 212 A HN 0.320 nan 8.150 nan 0.000 0.458 213 Q N -0.568 119.236 119.800 0.006 0.000 2.271 213 Q HA 0.359 4.699 4.340 0.000 0.000 0.258 213 Q C -1.859 174.136 176.000 -0.008 0.000 0.936 213 Q CA -2.352 53.451 55.803 -0.000 0.000 0.909 213 Q CB 1.496 30.226 28.738 -0.014 0.000 1.253 213 Q HN 0.093 nan 8.270 nan 0.000 0.440 214 P HA -0.192 nan 4.420 nan 0.000 0.217 214 P C 0.626 177.916 177.300 -0.016 0.000 1.148 214 P CA 1.225 64.321 63.100 -0.007 0.000 0.828 214 P CB 0.293 31.990 31.700 -0.005 0.000 0.783 215 L N -1.680 119.531 121.223 -0.021 0.000 2.456 215 L HA -0.008 4.332 4.340 0.000 0.000 0.224 215 L C 1.738 178.584 176.870 -0.040 0.000 1.148 215 L CA 1.139 55.962 54.840 -0.029 0.000 0.825 215 L CB -1.252 40.789 42.059 -0.030 0.000 0.937 215 L HN 0.159 nan 8.230 nan 0.000 0.450 216 G N 1.041 109.815 108.800 -0.043 0.000 2.148 216 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 216 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 216 G C 0.268 175.118 174.900 -0.085 0.000 0.981 216 G CA 0.557 45.623 45.100 -0.057 0.000 0.670 216 G HN 0.567 nan 8.290 nan 0.000 0.528 217 R N -1.906 118.540 120.500 -0.089 0.000 2.781 217 R HA 0.832 5.172 4.340 0.000 0.000 0.269 217 R C -0.130 176.097 176.300 -0.121 0.000 1.025 217 R CA -1.299 54.725 56.100 -0.127 0.000 0.914 217 R CB 0.820 31.049 30.300 -0.117 0.000 1.236 217 R HN 0.122 nan 8.270 nan 0.000 0.465 218 M N 0.585 120.085 119.600 -0.167 0.000 2.371 218 M HA 0.396 4.876 4.480 0.000 0.000 0.301 218 M C 0.696 176.961 176.300 -0.059 0.000 1.173 218 M CA -0.427 54.793 55.300 -0.134 0.000 1.020 218 M CB 1.574 34.035 32.600 -0.232 0.000 1.490 218 M HN 0.877 nan 8.290 nan 0.000 0.485 219 G N 0.337 109.131 108.800 -0.010 0.000 2.547 219 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 219 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 219 G C -1.118 173.814 174.900 0.054 0.000 1.211 219 G CA -0.536 44.576 45.100 0.020 0.000 0.950 219 G HN 0.660 nan 8.290 nan 0.000 0.504 220 Q N -0.036 119.793 119.800 0.048 0.000 2.342 220 Q HA 0.252 4.592 4.340 0.000 0.000 0.267 220 Q C -1.864 174.166 176.000 0.051 0.000 1.038 220 Q CA -1.752 54.087 55.803 0.061 0.000 0.832 220 Q CB 2.958 31.723 28.738 0.045 0.000 1.323 220 Q HN 0.184 nan 8.270 nan 0.000 0.448 221 P HA -0.274 nan 4.420 nan 0.000 0.217 221 P C 0.777 178.100 177.300 0.038 0.000 1.151 221 P CA 1.754 64.883 63.100 0.048 0.000 0.849 221 P CB 0.201 31.927 31.700 0.042 0.000 0.787 222 A N -0.213 122.624 122.820 0.029 0.000 1.940 222 A HA -0.259 4.061 4.320 0.000 0.000 0.219 222 A C 2.107 179.692 177.584 0.002 0.000 1.176 222 A CA 1.788 53.833 52.037 0.013 0.000 0.631 222 A CB -1.108 17.898 19.000 0.010 0.000 0.814 222 A HN 0.235 nan 8.150 nan 0.000 0.446 223 E N -0.500 119.706 120.200 0.009 0.000 2.107 223 E HA -0.074 4.276 4.350 0.000 0.000 0.191 223 E C 1.906 178.510 176.600 0.007 0.000 0.982 223 E CA 1.088 57.489 56.400 0.000 0.000 0.809 223 E CB -0.161 29.540 29.700 0.003 0.000 0.756 223 E HN 0.443 nan 8.360 nan 0.000 0.459 224 V N 0.768 120.698 119.914 0.026 0.000 2.427 224 V HA -0.143 3.977 4.120 0.000 0.000 0.248 224 V C 2.330 178.441 176.094 0.028 0.000 1.051 224 V CA 1.788 64.112 62.300 0.040 0.000 1.048 224 V CB -0.940 30.919 31.823 0.061 0.000 0.666 224 V HN 0.371 nan 8.190 nan 0.000 0.456 225 G N 0.087 108.895 108.800 0.014 0.000 2.421 225 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 225 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 225 G C 1.773 176.604 174.900 -0.116 0.000 1.171 225 G CA 1.087 46.172 45.100 -0.025 0.000 0.775 225 G HN 0.601 nan 8.290 nan 0.000 0.543 226 A N 1.126 123.897 122.820 -0.082 0.000 1.933 226 A HA 0.254 4.574 4.320 0.000 0.000 0.218 226 A C 2.807 180.361 177.584 -0.049 0.000 1.175 226 A CA 2.250 54.232 52.037 -0.092 0.000 0.628 226 A CB -0.740 18.223 19.000 -0.062 0.000 0.814 226 A HN 0.806 nan 8.150 nan 0.000 0.444 227 A N -0.200 122.616 122.820 -0.006 0.000 1.933 227 A HA 0.169 4.489 4.320 0.000 0.000 0.218 227 A C 2.479 180.120 177.584 0.096 0.000 1.175 227 A CA 2.033 54.114 52.037 0.073 0.000 0.628 227 A CB -0.909 18.128 19.000 0.063 0.000 0.814 227 A HN 1.017 nan 8.150 nan 0.000 0.444 228 A N -0.651 122.175 122.820 0.010 0.000 1.898 228 A HA 0.049 4.369 4.320 0.000 0.000 0.216 228 A C 2.205 179.699 177.584 -0.149 0.000 1.181 228 A CA 1.627 53.680 52.037 0.027 0.000 0.620 228 A CB -0.859 18.229 19.000 0.148 0.000 0.819 228 A HN 0.364 nan 8.150 nan 0.000 0.442 229 V N -0.825 118.779 119.914 -0.516 0.000 2.343 229 V HA -0.237 3.883 4.120 0.000 0.000 0.247 229 V C 2.266 178.198 176.094 -0.270 0.000 1.051 229 V CA 2.091 63.964 62.300 -0.712 0.000 1.036 229 V CB -0.993 30.425 31.823 -0.675 0.000 0.654 229 V HN 0.650 nan 8.190 nan 0.000 0.451 230 F N 0.592 120.408 119.950 -0.223 0.000 2.046 230 F HA -0.210 4.317 4.527 0.000 0.000 0.297 230 F C 2.108 177.855 175.800 -0.088 0.000 1.123 230 F CA 1.740 59.667 58.000 -0.122 0.000 1.199 230 F CB -0.580 38.372 39.000 -0.079 0.000 0.972 230 F HN 0.017 nan 8.300 nan 0.000 0.474 231 L N 0.030 121.071 121.223 -0.303 0.000 2.013 231 L HA -0.278 4.062 4.340 0.000 0.000 0.212 231 L C 2.792 179.494 176.870 -0.279 0.000 1.073 231 L CA 1.526 56.153 54.840 -0.355 0.000 0.753 231 L CB -1.244 40.766 42.059 -0.082 0.000 0.890 231 L HN 0.359 nan 8.230 nan 0.000 0.432 232 A N -0.418 122.283 122.820 -0.198 0.000 1.873 232 A HA -0.188 4.132 4.320 0.000 0.000 0.215 232 A C 2.438 179.833 177.584 -0.316 0.000 1.186 232 A CA 2.051 53.947 52.037 -0.234 0.000 0.616 232 A CB -0.483 18.369 19.000 -0.247 0.000 0.823 232 A HN 0.537 nan 8.150 nan 0.000 0.442 233 S N -1.768 113.716 115.700 -0.361 0.000 2.483 233 S HA 0.158 4.628 4.470 0.000 0.000 0.221 233 S C 1.215 175.786 174.600 -0.047 0.000 1.030 233 S CA 0.867 58.978 58.200 -0.148 0.000 0.925 233 S CB 0.117 63.244 63.200 -0.122 0.000 0.795 233 S HN 0.555 nan 8.310 nan 0.000 0.511 234 E N 0.321 120.414 120.200 -0.179 0.000 2.603 234 E HA 0.433 4.783 4.350 0.000 0.000 0.224 234 E C 0.518 176.963 176.600 -0.258 0.000 0.896 234 E CA 0.336 56.660 56.400 -0.126 0.000 1.224 234 E CB 0.938 30.669 29.700 0.050 0.000 1.206 234 E HN 0.486 nan 8.360 nan 0.000 0.576 235 A N 1.450 123.945 122.820 -0.542 0.000 3.197 235 A HA 0.129 4.449 4.320 0.000 0.000 0.263 235 A C 0.621 178.106 177.584 -0.165 0.000 1.524 235 A CA -0.220 51.511 52.037 -0.510 0.000 1.176 235 A CB -0.451 18.049 19.000 -0.834 0.000 1.096 235 A HN 0.070 nan 8.150 nan 0.000 0.655 236 N N -0.377 118.296 118.700 -0.045 0.000 2.520 236 N HA -0.071 4.669 4.740 0.000 0.000 0.185 236 N C 0.278 175.877 175.510 0.149 0.000 1.068 236 N CA 0.913 53.987 53.050 0.039 0.000 0.911 236 N CB -0.116 38.404 38.487 0.054 0.000 0.961 236 N HN 0.625 nan 8.380 nan 0.000 0.446 237 F N 0.678 120.611 119.950 -0.028 0.000 2.668 237 F HA 0.288 4.815 4.527 0.000 0.000 0.301 237 F C -0.275 175.521 175.800 -0.007 0.000 1.106 237 F CA -1.094 56.902 58.000 -0.008 0.000 1.289 237 F CB 0.045 39.049 39.000 0.006 0.000 1.006 237 F HN -0.218 nan 8.300 nan 0.000 0.535 238 C N 0.410 119.685 119.300 -0.042 0.000 2.303 238 C HA 0.703 5.163 4.460 0.000 0.000 0.326 238 C C 0.344 175.272 174.990 -0.104 0.000 1.285 238 C CA -0.477 58.481 59.018 -0.100 0.000 1.675 238 C CB 0.529 28.233 27.740 -0.059 0.000 2.289 238 C HN 0.420 nan 8.230 nan 0.000 0.512 239 T N 0.730 115.210 114.554 -0.124 0.000 2.956 239 T HA 0.566 4.917 4.350 0.000 0.000 0.312 239 T C 0.501 175.160 174.700 -0.069 0.000 1.151 239 T CA 0.863 62.915 62.100 -0.080 0.000 1.024 239 T CB 1.121 69.945 68.868 -0.073 0.000 1.140 239 T HN 1.639 nan 8.240 nan 0.000 0.473 240 G N 3.142 111.920 108.800 -0.037 0.000 2.155 240 G HA2 -0.207 3.753 3.960 0.000 0.000 0.257 240 G HA3 -0.207 3.753 3.960 0.000 0.000 0.257 240 G C 0.294 175.183 174.900 -0.018 0.000 0.983 240 G CA 0.555 45.641 45.100 -0.024 0.000 0.676 240 G HN 1.270 nan 8.290 nan 0.000 0.528 241 I N -2.204 118.357 120.570 -0.015 0.000 2.764 241 I HA 0.774 4.944 4.170 0.000 0.000 0.294 241 I C 0.138 176.266 176.117 0.017 0.000 1.045 241 I CA -0.898 60.403 61.300 0.002 0.000 1.340 241 I CB 1.393 39.402 38.000 0.015 0.000 1.436 241 I HN 0.094 nan 8.210 nan 0.000 0.567 242 E N 4.884 125.098 120.200 0.023 0.000 2.101 242 E HA 0.310 4.660 4.350 0.000 0.000 0.260 242 E C -1.554 175.071 176.600 0.041 0.000 0.897 242 E CA -0.926 55.492 56.400 0.030 0.000 0.744 242 E CB 1.421 31.135 29.700 0.024 0.000 1.140 242 E HN 0.659 nan 8.360 nan 0.000 0.419 243 L N 6.443 127.699 121.223 0.055 0.000 2.261 243 L HA 0.328 4.668 4.340 0.000 0.000 0.289 243 L C -1.183 175.720 176.870 0.055 0.000 1.059 243 L CA -0.202 54.678 54.840 0.067 0.000 0.816 243 L CB 0.621 42.741 42.059 0.102 0.000 1.191 243 L HN 0.606 nan 8.230 nan 0.000 0.431 244 L N 6.045 127.293 121.223 0.042 0.000 2.319 244 L HA 0.327 4.667 4.340 0.000 0.000 0.280 244 L C -0.246 176.644 176.870 0.034 0.000 1.099 244 L CA -0.456 54.407 54.840 0.038 0.000 0.828 244 L CB 1.056 43.133 42.059 0.030 0.000 1.150 244 L HN 0.334 nan 8.230 nan 0.000 0.442 245 V N 2.373 122.312 119.914 0.042 0.000 2.260 245 V HA 0.159 4.279 4.120 0.000 0.000 0.263 245 V C 0.696 176.817 176.094 0.044 0.000 1.036 245 V CA 0.021 62.343 62.300 0.036 0.000 0.874 245 V CB 0.561 32.409 31.823 0.042 0.000 1.116 245 V HN 0.976 nan 8.190 nan 0.000 0.454 246 T N -2.249 112.326 114.554 0.035 0.000 3.087 246 T HA 0.273 4.623 4.350 0.000 0.000 0.283 246 T C 1.471 176.188 174.700 0.027 0.000 0.956 246 T CA 0.689 62.814 62.100 0.042 0.000 0.894 246 T CB 0.686 69.581 68.868 0.044 0.000 1.160 246 T HN 1.177 nan 8.240 nan 0.000 0.532 247 G N 1.346 110.154 108.800 0.012 0.000 2.233 247 G HA2 0.103 4.063 3.960 0.000 0.000 0.270 247 G HA3 0.103 4.063 3.960 0.000 0.000 0.270 247 G C 1.195 176.095 174.900 -0.000 0.000 1.011 247 G CA 0.583 45.683 45.100 0.000 0.000 0.762 247 G HN 1.922 nan 8.290 nan 0.000 0.511 248 G N -1.789 107.014 108.800 0.004 0.000 2.137 248 G HA2 0.118 4.078 3.960 0.000 0.000 0.237 248 G HA3 0.118 4.078 3.960 0.000 0.000 0.237 248 G C 1.434 176.338 174.900 0.007 0.000 1.002 248 G CA 1.131 46.232 45.100 0.001 0.000 0.702 248 G HN 2.025 nan 8.290 nan 0.000 0.515 249 A N 0.594 123.425 122.820 0.019 0.000 1.972 249 A HA 0.059 4.379 4.320 0.000 0.000 0.219 249 A C 2.140 179.738 177.584 0.024 0.000 1.169 249 A CA 2.116 54.170 52.037 0.028 0.000 0.635 249 A CB -0.217 18.811 19.000 0.048 0.000 0.810 249 A HN 0.993 nan 8.150 nan 0.000 0.446 250 E N 0.340 120.551 120.200 0.018 0.000 2.511 250 E HA 0.011 4.361 4.350 0.000 0.000 0.196 250 E C 0.163 176.754 176.600 -0.015 0.000 1.066 250 E CA 0.057 56.462 56.400 0.008 0.000 0.871 250 E CB -0.452 29.255 29.700 0.012 0.000 0.863 250 E HN 0.582 nan 8.360 nan 0.000 0.520 251 L N 0.841 122.053 121.223 -0.019 0.000 2.334 251 L HA 0.499 4.839 4.340 0.000 0.000 0.277 251 L C 0.918 177.754 176.870 -0.057 0.000 1.075 251 L CA 0.194 55.009 54.840 -0.041 0.000 0.804 251 L CB 1.435 43.477 42.059 -0.028 0.000 1.174 251 L HN 0.266 nan 8.230 nan 0.000 0.438 252 G N 1.161 109.892 108.800 -0.116 0.000 2.855 252 G HA2 -0.273 3.687 3.960 0.000 0.000 0.352 252 G HA3 -0.273 3.687 3.960 0.000 0.000 0.352 252 G C -0.981 173.817 174.900 -0.170 0.000 1.415 252 G CA -0.668 44.340 45.100 -0.153 0.000 0.871 252 G HN 0.394 nan 8.290 nan 0.000 0.543 253 Y N 0.478 120.784 120.300 0.009 0.000 2.326 253 Y HA 0.517 5.067 4.550 0.000 0.000 0.333 253 Y C 1.401 177.308 175.900 0.010 0.000 1.240 253 Y CA 1.052 59.158 58.100 0.010 0.000 1.365 253 Y CB 1.350 39.815 38.460 0.008 0.000 1.289 253 Y HN 0.996 nan 8.280 nan 0.000 0.548 254 G N -0.564 108.362 108.800 0.209 0.000 3.085 254 G HA2 0.476 4.436 3.960 0.000 0.000 0.264 254 G HA3 0.476 4.436 3.960 0.000 0.000 0.264 254 G C -1.686 173.268 174.900 0.089 0.000 1.206 254 G CA -0.672 44.495 45.100 0.113 0.000 0.809 254 G HN 0.860 nan 8.290 nan 0.000 0.592 255 C N -0.194 119.143 119.300 0.063 0.000 2.321 255 C HA 0.804 5.264 4.460 0.000 0.000 0.323 255 C C 0.429 175.446 174.990 0.045 0.000 1.191 255 C CA -1.185 57.860 59.018 0.045 0.000 1.455 255 C CB 1.015 28.775 27.740 0.033 0.000 2.083 255 C HN 0.518 nan 8.230 nan 0.000 0.442 256 K N 1.404 121.831 120.400 0.045 0.000 2.380 256 K HA 0.406 4.726 4.320 0.000 0.000 0.198 256 K C 0.658 177.277 176.600 0.032 0.000 1.070 256 K CA 0.460 56.774 56.287 0.044 0.000 1.040 256 K CB 0.966 33.499 32.500 0.055 0.000 0.903 256 K HN 0.854 nan 8.250 nan 0.000 0.549 257 A N 0.959 123.794 122.820 0.025 0.000 2.435 257 A HA 0.712 5.032 4.320 0.000 0.000 0.296 257 A C -0.204 177.389 177.584 0.015 0.000 1.147 257 A CA -0.440 51.608 52.037 0.018 0.000 0.775 257 A CB 1.237 20.245 19.000 0.014 0.000 1.340 257 A HN 0.110 nan 8.150 nan 0.000 0.427 258 S N 0.000 115.707 115.700 0.011 0.000 2.498 258 S HA 0.000 4.470 4.470 0.000 0.000 0.327 258 S CA 0.000 58.205 58.200 0.009 0.000 1.107 258 S CB 0.000 63.206 63.200 0.010 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517