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 2i2c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGDGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTG HLGFYADWRP AEADKLVKLL AKGEYQKVSY DATA SEQUENCE PLLKTTVKYG IGKKEATYLA LNESTVKSSG GPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNR VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDHLSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIED 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 K N 3.163 123.536 120.400 -0.045 0.000 2.298 2 K HA 0.468 4.790 4.320 0.003 0.000 0.280 2 K C -1.380 175.139 176.600 -0.135 0.000 1.032 2 K CA -0.011 56.218 56.287 -0.096 0.000 0.958 2 K CB 0.687 33.103 32.500 -0.141 0.000 0.978 2 K HN 0.506 nan 8.250 nan 0.000 0.472 3 Y N 0.040 120.105 120.300 -0.393 0.000 2.615 3 Y HA 0.636 5.188 4.550 0.003 0.000 0.341 3 Y C -1.073 174.414 175.900 -0.688 0.000 1.089 3 Y CA -1.703 56.095 58.100 -0.503 0.000 1.049 3 Y CB 1.145 39.261 38.460 -0.573 0.000 1.296 3 Y HN 0.517 nan 8.280 nan 0.000 0.470 4 M N 1.672 120.852 119.600 -0.700 0.000 2.618 4 M HA 0.797 5.279 4.480 0.003 0.000 0.281 4 M C -2.301 173.880 176.300 -0.198 0.000 1.267 4 M CA -0.963 53.789 55.300 -0.914 0.000 0.845 4 M CB 2.300 34.471 32.600 -0.715 0.000 1.732 4 M HN 0.555 nan 8.290 nan 0.000 0.461 5 I N 1.468 122.076 120.570 0.064 0.000 2.478 5 I HA 0.549 4.721 4.170 0.003 0.000 0.287 5 I C -0.474 175.777 176.117 0.223 0.000 1.042 5 I CA -0.732 60.706 61.300 0.231 0.000 1.067 5 I CB 2.400 40.617 38.000 0.362 0.000 1.233 5 I HN 0.950 nan 8.210 nan 0.000 0.431 6 T N 1.461 116.126 114.554 0.185 0.000 2.907 6 T HA 0.554 4.906 4.350 0.003 0.000 0.284 6 T C -0.190 174.605 174.700 0.158 0.000 1.004 6 T CA -0.666 61.535 62.100 0.168 0.000 1.063 6 T CB 1.929 70.892 68.868 0.158 0.000 0.992 6 T HN 0.498 nan 8.240 nan 0.000 0.483 7 S N 0.372 116.150 115.700 0.131 0.000 2.536 7 S HA 0.367 4.839 4.470 0.003 0.000 0.298 7 S C 1.041 175.700 174.600 0.098 0.000 1.083 7 S CA -0.963 57.306 58.200 0.115 0.000 0.995 7 S CB 1.687 64.946 63.200 0.098 0.000 1.058 7 S HN 0.944 nan 8.310 nan 0.000 0.488 8 K N 2.452 122.909 120.400 0.096 0.000 2.152 8 K HA -0.003 4.319 4.320 0.003 0.000 0.206 8 K C 1.196 177.831 176.600 0.059 0.000 1.048 8 K CA 1.799 58.134 56.287 0.079 0.000 0.933 8 K CB -0.615 31.934 32.500 0.082 0.000 0.721 8 K HN 1.172 nan 8.250 nan 0.000 0.447 9 G N 1.606 110.440 108.800 0.056 0.000 2.184 9 G HA2 -0.199 3.763 3.960 0.003 0.000 0.206 9 G HA3 -0.199 3.763 3.960 0.003 0.000 0.206 9 G C -0.346 174.574 174.900 0.034 0.000 0.995 9 G CA 0.237 45.363 45.100 0.043 0.000 0.651 9 G HN 0.623 nan 8.290 nan 0.000 0.511 10 D N 0.246 120.667 120.400 0.034 0.000 2.383 10 D HA 0.573 5.215 4.640 0.003 0.000 0.248 10 D C 1.333 177.647 176.300 0.023 0.000 1.170 10 D CA 0.514 54.530 54.000 0.026 0.000 0.977 10 D CB 0.015 40.830 40.800 0.024 0.000 1.120 10 D HN 0.549 nan 8.370 nan 0.000 0.481 11 E N 0.664 120.873 120.200 0.016 0.000 2.070 11 E HA -0.287 4.065 4.350 0.003 0.000 0.197 11 E C 1.871 178.478 176.600 0.012 0.000 1.004 11 E CA 2.183 58.590 56.400 0.013 0.000 0.805 11 E CB -0.764 28.940 29.700 0.008 0.000 0.744 11 E HN 0.673 nan 8.360 nan 0.000 0.451 12 K N -0.064 120.342 120.400 0.010 0.000 2.020 12 K HA -0.158 4.164 4.320 0.003 0.000 0.212 12 K C 2.604 179.214 176.600 0.016 0.000 1.050 12 K CA 1.812 58.103 56.287 0.006 0.000 0.929 12 K CB -0.274 32.225 32.500 -0.001 0.000 0.714 12 K HN 0.384 nan 8.250 nan 0.000 0.443 13 S N 0.946 116.663 115.700 0.028 0.000 2.387 13 S HA -0.096 4.376 4.470 0.003 0.000 0.226 13 S C 1.352 175.983 174.600 0.051 0.000 1.026 13 S CA 1.269 59.496 58.200 0.046 0.000 0.972 13 S CB -0.255 62.982 63.200 0.061 0.000 0.814 13 S HN 0.358 nan 8.310 nan 0.000 0.477 14 D N 1.748 122.173 120.400 0.042 0.000 2.097 14 D HA -0.008 4.634 4.640 0.003 0.000 0.195 14 D C 1.869 178.189 176.300 0.034 0.000 0.989 14 D CA 0.795 54.819 54.000 0.041 0.000 0.827 14 D CB -0.366 40.452 40.800 0.030 0.000 0.966 14 D HN 0.278 nan 8.370 nan 0.000 0.456 15 L N -0.002 121.234 121.223 0.023 0.000 2.093 15 L HA -0.135 4.207 4.340 0.003 0.000 0.208 15 L C 2.314 179.193 176.870 0.015 0.000 1.085 15 L CA 0.331 55.180 54.840 0.014 0.000 0.755 15 L CB -0.252 41.810 42.059 0.006 0.000 0.904 15 L HN 0.075 nan 8.230 nan 0.000 0.435 16 L N 0.147 121.381 121.223 0.019 0.000 2.017 16 L HA -0.201 4.141 4.340 0.003 0.000 0.208 16 L C 2.763 179.655 176.870 0.038 0.000 1.073 16 L CA 1.666 56.515 54.840 0.016 0.000 0.745 16 L CB -0.615 41.455 42.059 0.017 0.000 0.894 16 L HN 0.141 nan 8.230 nan 0.000 0.432 17 R N -0.645 119.896 120.500 0.069 0.000 2.094 17 R HA -0.195 4.147 4.340 0.003 0.000 0.239 17 R C 2.313 178.678 176.300 0.107 0.000 1.137 17 R CA 2.138 58.307 56.100 0.115 0.000 0.943 17 R CB -0.494 29.881 30.300 0.124 0.000 0.850 17 R HN 0.429 nan 8.270 nan 0.000 0.433 18 L N 0.821 122.082 121.223 0.062 0.000 2.042 18 L HA -0.224 4.118 4.340 0.003 0.000 0.210 18 L C 2.211 179.105 176.870 0.039 0.000 1.076 18 L CA 1.305 56.171 54.840 0.044 0.000 0.749 18 L CB -0.637 41.433 42.059 0.019 0.000 0.893 18 L HN 0.315 nan 8.230 nan 0.000 0.432 19 N N -0.184 118.526 118.700 0.017 0.000 2.166 19 N HA -0.142 4.600 4.740 0.003 0.000 0.186 19 N C 1.894 177.380 175.510 -0.040 0.000 1.019 19 N CA 1.339 54.381 53.050 -0.013 0.000 0.856 19 N CB -0.148 38.320 38.487 -0.031 0.000 0.993 19 N HN 0.293 nan 8.380 nan 0.000 0.426 20 M N -0.047 119.535 119.600 -0.030 0.000 2.132 20 M HA -0.056 4.426 4.480 0.003 0.000 0.263 20 M C 1.911 178.231 176.300 0.033 0.000 1.065 20 M CA 1.097 56.325 55.300 -0.119 0.000 1.122 20 M CB -0.251 32.332 32.600 -0.027 0.000 1.365 20 M HN 0.080 nan 8.290 nan 0.000 0.411 21 I N 0.285 121.009 120.570 0.257 0.000 2.163 21 I HA -0.293 3.879 4.170 0.003 0.000 0.243 21 I C 2.749 179.012 176.117 0.243 0.000 1.085 21 I CA 1.396 62.934 61.300 0.397 0.000 1.347 21 I CB -0.682 37.480 38.000 0.270 0.000 1.044 21 I HN 0.265 nan 8.210 nan 0.000 0.408 22 A N 1.031 123.915 122.820 0.107 0.000 1.908 22 A HA -0.171 4.151 4.320 0.003 0.000 0.218 22 A C 2.446 180.049 177.584 0.030 0.000 1.181 22 A CA 2.094 54.165 52.037 0.056 0.000 0.627 22 A CB -1.514 17.495 19.000 0.015 0.000 0.818 22 A HN 0.486 nan 8.150 nan 0.000 0.445 23 G N -1.362 107.413 108.800 -0.041 0.000 2.418 23 G HA2 -0.197 3.765 3.960 0.003 0.000 0.217 23 G HA3 -0.197 3.765 3.960 0.003 0.000 0.217 23 G C 1.425 176.324 174.900 -0.002 0.000 1.158 23 G CA 1.025 46.063 45.100 -0.103 0.000 0.771 23 G HN 0.503 nan 8.290 nan 0.000 0.545 24 F N 1.382 121.388 119.950 0.094 0.000 2.293 24 F HA 0.044 4.573 4.527 0.003 0.000 0.300 24 F C 2.854 178.755 175.800 0.169 0.000 1.086 24 F CA 0.324 58.388 58.000 0.106 0.000 1.375 24 F CB -0.020 38.888 39.000 -0.153 0.000 1.045 24 F HN 0.225 nan 8.300 nan 0.000 0.516 25 G N -0.416 108.556 108.800 0.287 0.000 2.501 25 G HA2 -0.188 3.774 3.960 0.003 0.000 0.220 25 G HA3 -0.188 3.774 3.960 0.003 0.000 0.220 25 G C 1.353 176.298 174.900 0.076 0.000 1.114 25 G CA 0.568 45.773 45.100 0.176 0.000 0.757 25 G HN 0.229 nan 8.290 nan 0.000 0.559 26 E N -0.662 119.535 120.200 -0.004 0.000 2.479 26 E HA 0.176 4.528 4.350 0.003 0.000 0.193 26 E C -0.168 176.178 176.600 -0.423 0.000 1.049 26 E CA 0.079 56.336 56.400 -0.238 0.000 0.870 26 E CB 0.141 29.617 29.700 -0.373 0.000 0.944 26 E HN 0.559 nan 8.360 nan 0.000 0.492 27 Y N -0.490 119.858 120.300 0.081 0.000 3.159 27 Y HA 0.411 4.963 4.550 0.003 0.000 0.299 27 Y C 0.032 175.986 175.900 0.090 0.000 1.666 27 Y CA -1.180 56.971 58.100 0.084 0.000 1.049 27 Y CB 0.957 39.483 38.460 0.110 0.000 1.413 27 Y HN -0.290 nan 8.280 nan 0.000 0.576 28 D N 1.132 121.705 120.400 0.288 0.000 2.337 28 D HA 0.285 4.927 4.640 0.003 0.000 0.238 28 D C -1.438 174.933 176.300 0.119 0.000 1.331 28 D CA -0.158 53.943 54.000 0.168 0.000 0.967 28 D CB 0.383 41.257 40.800 0.123 0.000 1.382 28 D HN 0.596 nan 8.370 nan 0.000 0.549 29 M N 1.820 121.478 119.600 0.097 0.000 3.868 29 M HA -0.130 4.352 4.480 0.003 0.000 0.162 29 M C -0.679 175.763 176.300 0.237 0.000 1.486 29 M CA 0.378 55.758 55.300 0.134 0.000 1.040 29 M CB -1.828 30.854 32.600 0.138 0.000 1.353 29 M HN 0.580 nan 8.290 nan 0.000 0.368 30 E N 1.655 121.977 120.200 0.202 0.000 2.187 30 E HA 0.463 4.815 4.350 0.003 0.000 0.268 30 E C -1.377 175.213 176.600 -0.018 0.000 0.896 30 E CA -0.651 55.831 56.400 0.138 0.000 0.766 30 E CB 1.644 31.375 29.700 0.052 0.000 1.142 30 E HN 0.382 nan 8.360 nan 0.000 0.408 31 Y N 3.906 124.061 120.300 -0.242 0.000 2.496 31 Y HA 0.166 4.717 4.550 0.003 0.000 0.334 31 Y C -0.709 174.982 175.900 -0.348 0.000 1.080 31 Y CA 0.562 58.289 58.100 -0.621 0.000 1.355 31 Y CB 0.644 38.834 38.460 -0.450 0.000 1.193 31 Y HN 0.457 nan 8.280 nan 0.000 0.523 32 D N 4.948 124.996 120.400 -0.586 0.000 2.613 32 D HA 0.079 4.721 4.640 0.003 0.000 0.230 32 D C -0.655 175.415 176.300 -0.383 0.000 1.365 32 D CA -0.537 53.286 54.000 -0.295 0.000 0.976 32 D CB 0.833 41.517 40.800 -0.193 0.000 1.415 32 D HN 0.706 nan 8.370 nan 0.000 0.589 33 D N 2.204 122.488 120.400 -0.194 0.000 2.340 33 D HA 0.005 4.648 4.640 0.003 0.000 0.217 33 D C 1.159 177.513 176.300 0.090 0.000 1.081 33 D CA 0.059 54.017 54.000 -0.069 0.000 0.842 33 D CB 0.423 41.268 40.800 0.076 0.000 0.934 33 D HN 0.171 nan 8.370 nan 0.000 0.511 34 V N 0.256 120.181 119.914 0.020 0.000 2.436 34 V HA 0.092 4.214 4.120 0.003 0.000 0.240 34 V C 1.027 177.142 176.094 0.035 0.000 1.040 34 V CA 0.821 63.152 62.300 0.051 0.000 1.052 34 V CB -0.237 31.595 31.823 0.014 0.000 0.707 34 V HN 0.098 nan 8.190 nan 0.000 0.469 35 E N 1.162 121.331 120.200 -0.052 0.000 3.659 35 E HA 0.240 4.592 4.350 0.003 0.000 0.217 35 E C -2.609 173.881 176.600 -0.182 0.000 1.141 35 E CA -1.672 54.673 56.400 -0.092 0.000 1.340 35 E CB 1.078 30.740 29.700 -0.064 0.000 1.295 35 E HN 0.473 nan 8.360 nan 0.000 0.434 36 P HA 0.053 nan 4.420 nan 0.000 0.274 36 P C -0.036 177.060 177.300 -0.340 0.000 1.231 36 P CA 0.076 62.949 63.100 -0.379 0.000 0.790 36 P CB 1.300 32.655 31.700 -0.574 0.000 0.951 37 E N 0.495 120.532 120.200 -0.272 0.000 2.389 37 E HA 0.152 4.504 4.350 0.003 0.000 0.199 37 E C 0.237 176.674 176.600 -0.272 0.000 0.978 37 E CA 0.341 56.604 56.400 -0.228 0.000 0.912 37 E CB 0.274 29.894 29.700 -0.135 0.000 0.907 37 E HN 0.349 nan 8.360 nan 0.000 0.494 38 I N 1.806 122.199 120.570 -0.295 0.000 2.466 38 I HA 0.271 4.443 4.170 0.003 0.000 0.289 38 I C -0.613 175.284 176.117 -0.367 0.000 1.026 38 I CA -0.821 60.295 61.300 -0.306 0.000 1.078 38 I CB 1.963 39.832 38.000 -0.218 0.000 1.249 38 I HN -0.252 nan 8.210 nan 0.000 0.429 39 V N 7.250 126.896 119.914 -0.447 0.000 2.350 39 V HA 0.460 4.582 4.120 0.003 0.000 0.285 39 V C 0.152 176.206 176.094 -0.066 0.000 1.014 39 V CA -0.466 61.616 62.300 -0.363 0.000 0.831 39 V CB 1.908 33.365 31.823 -0.610 0.000 1.000 39 V HN 0.441 nan 8.190 nan 0.000 0.433 40 I N 3.765 124.357 120.570 0.037 0.000 2.353 40 I HA 0.434 4.606 4.170 0.003 0.000 0.293 40 I C 0.359 176.596 176.117 0.200 0.000 0.992 40 I CA 0.075 61.470 61.300 0.158 0.000 1.268 40 I CB 1.777 39.879 38.000 0.169 0.000 1.387 40 I HN 0.567 nan 8.210 nan 0.000 0.478 41 S N 7.345 123.212 115.700 0.278 0.000 2.449 41 S HA 0.658 5.130 4.470 0.003 0.000 0.310 41 S C -0.666 174.109 174.600 0.291 0.000 1.096 41 S CA -0.570 57.800 58.200 0.283 0.000 1.095 41 S CB 0.527 63.930 63.200 0.338 0.000 1.007 41 S HN 0.447 nan 8.310 nan 0.000 0.474 42 I N 5.131 125.836 120.570 0.225 0.000 2.382 42 I HA 0.665 4.838 4.170 0.003 0.000 0.285 42 I C 0.808 177.029 176.117 0.173 0.000 1.007 42 I CA -0.313 61.102 61.300 0.190 0.000 1.142 42 I CB 1.077 39.163 38.000 0.144 0.000 1.289 42 I HN 0.914 nan 8.210 nan 0.000 0.453 43 G N 4.190 113.103 108.800 0.188 0.000 2.553 43 G HA2 0.349 4.311 3.960 0.003 0.000 0.106 43 G HA3 0.349 4.311 3.960 0.003 0.000 0.106 43 G C -0.623 174.397 174.900 0.201 0.000 1.126 43 G CA 0.008 45.208 45.100 0.165 0.000 1.075 43 G HN 0.728 nan 8.290 nan 0.000 0.472 44 G N -1.238 107.681 108.800 0.199 0.000 2.971 44 G HA2 0.497 4.459 3.960 0.003 0.000 0.235 44 G HA3 0.497 4.459 3.960 0.003 0.000 0.235 44 G C 0.137 175.197 174.900 0.267 0.000 1.351 44 G CA 0.759 45.987 45.100 0.213 0.000 1.039 44 G HN 0.326 nan 8.290 nan 0.000 0.563 45 D N -0.208 120.343 120.400 0.251 0.000 2.178 45 D HA -0.072 4.570 4.640 0.003 0.000 0.202 45 D C 2.479 178.982 176.300 0.338 0.000 0.974 45 D CA 1.396 55.598 54.000 0.337 0.000 0.841 45 D CB -0.434 40.541 40.800 0.292 0.000 0.953 45 D HN 0.395 nan 8.370 nan 0.000 0.478 46 G N 0.485 109.422 108.800 0.229 0.000 2.446 46 G HA2 -0.275 3.687 3.960 0.003 0.000 0.217 46 G HA3 -0.275 3.687 3.960 0.003 0.000 0.217 46 G C 1.707 176.702 174.900 0.158 0.000 1.168 46 G CA 1.569 46.764 45.100 0.160 0.000 0.771 46 G HN 0.224 nan 8.290 nan 0.000 0.551 47 T N 0.634 115.296 114.554 0.179 0.000 2.720 47 T HA -0.151 4.201 4.350 0.003 0.000 0.268 47 T C 1.960 176.799 174.700 0.231 0.000 1.037 47 T CA 1.227 63.435 62.100 0.179 0.000 1.144 47 T CB -0.316 68.665 68.868 0.187 0.000 0.864 47 T HN 0.250 nan 8.240 nan 0.000 0.444 48 F N 1.376 121.431 119.950 0.175 0.000 2.134 48 F HA 0.013 4.541 4.527 0.002 0.000 0.299 48 F C 1.968 177.828 175.800 0.100 0.000 1.097 48 F CA 1.008 59.108 58.000 0.167 0.000 1.264 48 F CB -0.320 38.810 39.000 0.216 0.000 1.001 48 F HN 0.035 nan 8.300 nan 0.000 0.479 49 L N -0.804 120.620 121.223 0.335 0.000 2.042 49 L HA -0.262 4.080 4.340 0.003 0.000 0.210 49 L C 2.533 179.581 176.870 0.296 0.000 1.076 49 L CA 1.503 56.516 54.840 0.288 0.000 0.749 49 L CB -0.880 41.369 42.059 0.317 0.000 0.893 49 L HN 0.068 nan 8.230 nan 0.000 0.432 50 S N -0.298 115.516 115.700 0.191 0.000 2.368 50 S HA -0.154 4.318 4.470 0.003 0.000 0.225 50 S C 2.188 176.849 174.600 0.102 0.000 1.030 50 S CA 1.123 59.408 58.200 0.142 0.000 0.999 50 S CB -0.262 62.980 63.200 0.070 0.000 0.844 50 S HN 0.503 nan 8.310 nan 0.000 0.459 51 A N 1.183 124.043 122.820 0.067 0.000 1.883 51 A HA -0.115 4.207 4.320 0.003 0.000 0.217 51 A C 1.902 179.574 177.584 0.146 0.000 1.186 51 A CA 1.647 53.749 52.037 0.109 0.000 0.624 51 A CB -0.954 18.078 19.000 0.053 0.000 0.822 51 A HN 0.526 nan 8.150 nan 0.000 0.444 52 F N 0.366 120.119 119.950 -0.329 0.000 2.095 52 F HA -0.242 4.286 4.527 0.002 0.000 0.298 52 F C 2.396 178.046 175.800 -0.249 0.000 1.104 52 F CA 2.334 60.019 58.000 -0.525 0.000 1.232 52 F CB -0.419 38.101 39.000 -0.800 0.000 0.987 52 F HN 0.386 nan 8.300 nan 0.000 0.475 53 H N -0.272 118.682 119.070 -0.194 0.000 2.462 53 H HA -0.109 4.452 4.556 0.007 0.000 0.292 53 H C 2.194 177.384 175.328 -0.231 0.000 1.049 53 H CA 1.392 57.286 56.048 -0.255 0.000 1.334 53 H CB -0.403 29.343 29.762 -0.028 0.000 1.404 53 H HN 0.504 nan 8.280 nan 0.000 0.544 54 Q N 0.300 120.023 119.800 -0.127 0.000 2.135 54 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 54 Q C 0.323 175.968 176.000 -0.591 0.000 0.981 54 Q CA 1.448 57.023 55.803 -0.379 0.000 0.856 54 Q CB 0.196 28.643 28.738 -0.484 0.000 0.902 54 Q HN 0.431 nan 8.270 nan 0.000 0.425 55 Y N -0.228 120.019 120.300 -0.088 0.000 2.720 55 Y HA 0.162 4.715 4.550 0.005 0.000 0.268 55 Y C 0.762 176.568 175.900 -0.156 0.000 1.142 55 Y CA -0.228 57.823 58.100 -0.081 0.000 1.193 55 Y CB 0.349 38.800 38.460 -0.015 0.000 1.176 55 Y HN 0.280 nan 8.280 nan 0.000 0.542 56 E N -0.682 119.386 120.200 -0.220 0.000 2.338 56 E HA -0.167 4.185 4.350 0.003 0.000 0.197 56 E C 0.800 177.318 176.600 -0.138 0.000 1.007 56 E CA 1.180 57.375 56.400 -0.343 0.000 0.849 56 E CB 0.055 29.432 29.700 -0.538 0.000 0.774 56 E HN 0.268 nan 8.360 nan 0.000 0.506 57 E N 0.604 120.763 120.200 -0.068 0.000 2.502 57 E HA 0.081 4.433 4.350 0.003 0.000 0.194 57 E C 0.665 177.266 176.600 0.002 0.000 1.062 57 E CA 0.261 56.643 56.400 -0.029 0.000 0.867 57 E CB 0.323 30.007 29.700 -0.026 0.000 0.888 57 E HN 0.176 nan 8.360 nan 0.000 0.510 58 R N -0.134 120.380 120.500 0.025 0.000 2.659 58 R HA 0.272 4.614 4.340 0.003 0.000 0.418 58 R C 0.943 177.263 176.300 0.034 0.000 1.076 58 R CA -0.056 56.060 56.100 0.027 0.000 1.093 58 R CB 0.357 30.675 30.300 0.031 0.000 1.400 58 R HN 0.138 nan 8.270 nan 0.000 0.583 59 L N 0.355 121.615 121.223 0.062 0.000 2.131 59 L HA -0.170 4.172 4.340 0.003 0.000 0.210 59 L C 1.280 178.261 176.870 0.185 0.000 1.092 59 L CA 1.225 56.144 54.840 0.131 0.000 0.759 59 L CB -0.149 41.972 42.059 0.103 0.000 0.903 59 L HN 0.128 nan 8.230 nan 0.000 0.435 60 D N 0.016 120.502 120.400 0.142 0.000 2.310 60 D HA -0.129 4.513 4.640 0.003 0.000 0.212 60 D C 1.713 178.054 176.300 0.068 0.000 0.965 60 D CA 0.952 55.053 54.000 0.168 0.000 0.879 60 D CB 0.177 41.036 40.800 0.099 0.000 0.921 60 D HN 0.447 nan 8.370 nan 0.000 0.510 61 E N -0.779 119.433 120.200 0.020 0.000 2.473 61 E HA 0.223 4.575 4.350 0.003 0.000 0.204 61 E C 0.297 176.832 176.600 -0.109 0.000 0.994 61 E CA -0.018 56.351 56.400 -0.051 0.000 0.945 61 E CB 1.317 30.980 29.700 -0.062 0.000 0.990 61 E HN 0.175 nan 8.360 nan 0.000 0.493 62 I N 1.071 121.569 120.570 -0.120 0.000 2.441 62 I HA 0.421 4.593 4.170 0.003 0.000 0.295 62 I C -0.570 175.406 176.117 -0.235 0.000 0.994 62 I CA -1.027 60.089 61.300 -0.307 0.000 1.144 62 I CB 1.848 39.492 38.000 -0.594 0.000 1.314 62 I HN -0.103 nan 8.210 nan 0.000 0.445 63 A N 6.273 128.931 122.820 -0.270 0.000 2.288 63 A HA 0.744 5.066 4.320 0.003 0.000 0.320 63 A C -1.009 176.416 177.584 -0.265 0.000 1.217 63 A CA -0.291 51.662 52.037 -0.140 0.000 0.840 63 A CB 0.311 19.285 19.000 -0.043 0.000 1.179 63 A HN 0.514 nan 8.150 nan 0.000 0.504 64 F N 1.465 121.389 119.950 -0.043 0.000 2.397 64 F HA 0.678 5.207 4.527 0.004 0.000 0.331 64 F C 0.328 176.312 175.800 0.306 0.000 1.090 64 F CA -0.185 57.838 58.000 0.039 0.000 1.065 64 F CB 1.558 40.523 39.000 -0.058 0.000 1.184 64 F HN 0.359 nan 8.300 nan 0.000 0.499 65 I N 1.209 122.114 120.570 0.557 0.000 2.656 65 I HA 0.590 4.762 4.170 0.003 0.000 0.292 65 I C -0.265 176.245 176.117 0.655 0.000 1.144 65 I CA -0.848 60.810 61.300 0.597 0.000 1.038 65 I CB 2.200 40.430 38.000 0.384 0.000 1.244 65 I HN 0.645 nan 8.210 nan 0.000 0.420 66 G N 5.696 114.902 108.800 0.676 0.000 2.461 66 G HA2 0.810 4.772 3.960 0.003 0.000 0.323 66 G HA3 0.810 4.772 3.960 0.003 0.000 0.323 66 G C -1.017 174.185 174.900 0.503 0.000 1.229 66 G CA -0.516 44.947 45.100 0.605 0.000 0.941 66 G HN 0.478 nan 8.290 nan 0.000 0.477 67 I N 2.970 123.782 120.570 0.403 0.000 2.378 67 I HA 0.294 4.466 4.170 0.003 0.000 0.291 67 I C -0.255 176.042 176.117 0.300 0.000 0.992 67 I CA -1.095 60.407 61.300 0.336 0.000 1.154 67 I CB 1.806 39.924 38.000 0.196 0.000 1.315 67 I HN 0.595 nan 8.210 nan 0.000 0.448 68 H N 3.682 122.852 119.070 0.167 0.000 2.488 68 H HA 0.287 4.845 4.556 0.003 0.000 0.322 68 H C 0.118 175.489 175.328 0.072 0.000 1.078 68 H CA -0.943 55.175 56.048 0.117 0.000 1.260 68 H CB 1.139 30.953 29.762 0.088 0.000 1.425 68 H HN 0.666 nan 8.280 nan 0.000 0.471 69 T N 0.321 114.915 114.554 0.066 0.000 3.122 69 T HA 0.244 4.596 4.350 0.003 0.000 0.250 69 T C 1.238 175.921 174.700 -0.028 0.000 1.067 69 T CA -0.082 62.008 62.100 -0.016 0.000 0.966 69 T CB -0.048 68.824 68.868 0.007 0.000 1.002 69 T HN 0.682 nan 8.240 nan 0.000 0.542 70 G N 2.066 110.895 108.800 0.048 0.000 2.441 70 G HA2 0.210 4.172 3.960 0.003 0.000 0.258 70 G HA3 0.210 4.172 3.960 0.003 0.000 0.258 70 G C 0.139 174.951 174.900 -0.147 0.000 1.487 70 G CA -0.500 44.578 45.100 -0.037 0.000 1.058 70 G HN 0.866 nan 8.290 nan 0.000 0.552 71 H N -1.141 117.987 119.070 0.095 0.000 3.072 71 H HA -0.189 4.368 4.556 0.003 0.000 0.286 71 H C -0.178 175.180 175.328 0.050 0.000 0.900 71 H CA 0.292 56.380 56.048 0.066 0.000 1.334 71 H CB -0.315 29.452 29.762 0.008 0.000 1.150 71 H HN 0.555 nan 8.280 nan 0.000 0.597 72 L N 1.384 122.671 121.223 0.107 0.000 2.443 72 L HA -0.133 4.209 4.340 0.003 0.000 0.645 72 L C 0.413 177.242 176.870 -0.070 0.000 1.007 72 L CA 1.284 56.107 54.840 -0.029 0.000 1.350 72 L CB -1.317 40.757 42.059 0.025 0.000 2.011 72 L HN 1.179 nan 8.230 nan 0.000 0.954 73 G N 2.591 111.215 108.800 -0.293 0.000 3.113 73 G HA2 0.470 4.432 3.960 0.003 0.000 0.301 73 G HA3 0.470 4.432 3.960 0.003 0.000 0.301 73 G C 0.068 174.742 174.900 -0.377 0.000 1.606 73 G CA -0.381 44.546 45.100 -0.289 0.000 1.060 73 G HN 0.400 nan 8.290 nan 0.000 0.540 74 F N 0.990 120.719 119.950 -0.368 0.000 2.416 74 F HA 0.180 4.710 4.527 0.004 0.000 0.296 74 F C 1.502 176.898 175.800 -0.674 0.000 1.099 74 F CA 0.855 58.524 58.000 -0.551 0.000 1.427 74 F CB 0.451 39.059 39.000 -0.652 0.000 1.079 74 F HN 0.529 nan 8.300 nan 0.000 0.536 75 Y N -0.882 119.307 120.300 -0.185 0.000 2.458 75 Y HA 0.476 5.028 4.550 0.002 0.000 0.256 75 Y C 0.801 176.479 175.900 -0.370 0.000 1.159 75 Y CA -0.584 57.200 58.100 -0.527 0.000 1.261 75 Y CB -0.492 37.290 38.460 -1.130 0.000 1.119 75 Y HN -0.155 nan 8.280 nan 0.000 0.524 76 A N 0.362 123.160 122.820 -0.037 0.000 2.260 76 A HA 0.362 4.684 4.320 0.003 0.000 0.312 76 A C 0.571 178.173 177.584 0.030 0.000 1.321 76 A CA -0.493 51.623 52.037 0.132 0.000 0.928 76 A CB 0.051 19.196 19.000 0.241 0.000 1.158 76 A HN 0.408 nan 8.150 nan 0.000 0.542 77 D N 0.810 121.273 120.400 0.105 0.000 6.851 77 D HA -0.258 4.384 4.640 0.003 0.000 0.280 77 D C -0.180 176.000 176.300 -0.201 0.000 2.027 77 D CA 2.827 56.854 54.000 0.045 0.000 0.642 77 D CB -0.546 40.340 40.800 0.143 0.000 0.345 77 D HN 0.728 nan 8.370 nan 0.000 1.120 78 W N -0.150 121.293 121.300 0.239 0.000 2.915 78 W HA 0.516 5.178 4.660 0.003 0.000 0.337 78 W C 0.377 176.911 176.519 0.024 0.000 1.102 78 W CA -0.992 56.426 57.345 0.123 0.000 1.224 78 W CB 1.244 30.727 29.460 0.038 0.000 1.416 78 W HN -0.356 nan 8.180 nan 0.000 0.503 79 R N 1.964 122.537 120.500 0.122 0.000 2.500 79 R HA 0.259 4.601 4.340 0.003 0.000 0.275 79 R C -1.553 174.728 176.300 -0.032 0.000 1.051 79 R CA -1.376 54.632 56.100 -0.153 0.000 1.088 79 R CB 0.728 30.962 30.300 -0.111 0.000 1.063 79 R HN 0.123 nan 8.270 nan 0.000 0.511 80 P HA -0.158 nan 4.420 nan 0.000 0.218 80 P C 0.604 177.884 177.300 -0.034 0.000 1.148 80 P CA 1.193 64.263 63.100 -0.050 0.000 0.822 80 P CB 0.185 31.846 31.700 -0.065 0.000 0.784 81 A N -0.078 122.724 122.820 -0.031 0.000 2.121 81 A HA -0.155 4.167 4.320 0.003 0.000 0.218 81 A C 1.755 179.338 177.584 -0.002 0.000 1.154 81 A CA 1.199 53.224 52.037 -0.021 0.000 0.679 81 A CB -0.885 18.102 19.000 -0.022 0.000 0.795 81 A HN 0.244 nan 8.150 nan 0.000 0.458 82 E N -0.341 119.884 120.200 0.041 0.000 2.474 82 E HA 0.266 4.618 4.350 0.003 0.000 0.195 82 E C 1.785 178.356 176.600 -0.050 0.000 1.039 82 E CA 0.268 56.726 56.400 0.096 0.000 0.881 82 E CB 0.054 29.975 29.700 0.368 0.000 0.970 82 E HN 0.590 nan 8.360 nan 0.000 0.486 83 A N 1.759 124.521 122.820 -0.098 0.000 1.933 83 A HA -0.226 4.096 4.320 0.003 0.000 0.218 83 A C 1.661 179.079 177.584 -0.276 0.000 1.175 83 A CA 1.547 53.461 52.037 -0.204 0.000 0.628 83 A CB -0.167 18.752 19.000 -0.134 0.000 0.814 83 A HN 0.082 nan 8.150 nan 0.000 0.444 84 D N -0.466 119.816 120.400 -0.196 0.000 2.117 84 D HA -0.143 4.499 4.640 0.003 0.000 0.197 84 D C 1.885 178.054 176.300 -0.218 0.000 0.987 84 D CA 1.486 55.370 54.000 -0.194 0.000 0.829 84 D CB -0.256 40.475 40.800 -0.115 0.000 0.961 84 D HN 0.572 nan 8.370 nan 0.000 0.460 85 K N 0.224 120.509 120.400 -0.191 0.000 2.097 85 K HA -0.135 4.187 4.320 0.003 0.000 0.206 85 K C 2.081 178.453 176.600 -0.381 0.000 1.049 85 K CA 0.504 56.682 56.287 -0.182 0.000 0.933 85 K CB -0.103 32.368 32.500 -0.048 0.000 0.717 85 K HN -0.004 nan 8.250 nan 0.000 0.442 86 L N 0.953 121.786 121.223 -0.649 0.000 2.056 86 L HA -0.135 4.207 4.340 0.003 0.000 0.207 86 L C 2.025 178.517 176.870 -0.630 0.000 1.078 86 L CA 1.357 55.596 54.840 -1.001 0.000 0.749 86 L CB -0.492 40.773 42.059 -1.324 0.000 0.901 86 L HN -0.042 nan 8.230 nan 0.000 0.433 87 V N 0.122 119.702 119.914 -0.558 0.000 2.252 87 V HA -0.386 3.736 4.120 0.003 0.000 0.249 87 V C 2.685 178.506 176.094 -0.455 0.000 1.056 87 V CA 2.347 64.245 62.300 -0.671 0.000 1.022 87 V CB -0.743 30.588 31.823 -0.819 0.000 0.641 87 V HN 0.543 nan 8.190 nan 0.000 0.445 88 K N -0.331 119.860 120.400 -0.350 0.000 2.009 88 K HA -0.175 4.147 4.320 0.003 0.000 0.210 88 K C 2.162 178.633 176.600 -0.214 0.000 1.049 88 K CA 1.759 57.885 56.287 -0.269 0.000 0.929 88 K CB -0.258 32.179 32.500 -0.105 0.000 0.714 88 K HN 0.382 nan 8.250 nan 0.000 0.440 89 L N 0.865 121.992 121.223 -0.159 0.000 2.083 89 L HA -0.172 4.170 4.340 0.003 0.000 0.209 89 L C 2.533 179.554 176.870 0.252 0.000 1.083 89 L CA 0.762 55.627 54.840 0.041 0.000 0.752 89 L CB -0.264 41.789 42.059 -0.009 0.000 0.899 89 L HN 0.277 nan 8.230 nan 0.000 0.433 90 L N -0.583 120.713 121.223 0.122 0.000 2.156 90 L HA -0.131 4.211 4.340 0.003 0.000 0.208 90 L C 2.647 179.598 176.870 0.135 0.000 1.095 90 L CA 1.145 56.160 54.840 0.293 0.000 0.770 90 L CB -0.199 41.958 42.059 0.164 0.000 0.914 90 L HN 0.200 nan 8.230 nan 0.000 0.439 91 A N -0.102 122.678 122.820 -0.068 0.000 1.929 91 A HA -0.151 4.171 4.320 0.003 0.000 0.216 91 A C 2.421 179.943 177.584 -0.103 0.000 1.176 91 A CA 1.742 53.647 52.037 -0.221 0.000 0.628 91 A CB -0.647 17.808 19.000 -0.910 0.000 0.816 91 A HN 0.364 nan 8.150 nan 0.000 0.444 92 K N -1.051 119.315 120.400 -0.057 0.000 2.459 92 K HA 0.352 4.674 4.320 0.003 0.000 0.193 92 K C 1.481 178.118 176.600 0.061 0.000 1.030 92 K CA 1.214 57.513 56.287 0.021 0.000 1.026 92 K CB -1.411 31.111 32.500 0.036 0.000 0.809 92 K HN 1.917 nan 8.250 nan 0.000 0.504 93 G N 1.204 110.084 108.800 0.132 0.000 2.273 93 G HA2 -0.252 3.710 3.960 0.003 0.000 0.280 93 G HA3 -0.252 3.710 3.960 0.003 0.000 0.280 93 G C -0.132 174.751 174.900 -0.028 0.000 1.047 93 G CA 0.323 45.469 45.100 0.078 0.000 0.869 93 G HN 0.671 nan 8.290 nan 0.000 0.502 94 E N -0.201 120.116 120.200 0.194 0.000 2.232 94 E HA 0.454 4.806 4.350 0.003 0.000 0.296 94 E C -0.063 176.639 176.600 0.171 0.000 1.372 94 E CA -0.439 56.059 56.400 0.164 0.000 1.527 94 E CB -0.059 29.787 29.700 0.243 0.000 1.424 94 E HN 0.769 nan 8.360 nan 0.000 0.485 95 Y N -3.241 116.946 120.300 -0.188 0.000 2.558 95 Y HA 0.548 5.100 4.550 0.004 0.000 0.333 95 Y C -0.797 174.971 175.900 -0.220 0.000 1.125 95 Y CA -1.287 56.572 58.100 -0.401 0.000 1.039 95 Y CB 0.343 38.116 38.460 -1.146 0.000 1.331 95 Y HN -0.038 nan 8.280 nan 0.000 0.456 96 Q N 2.572 122.361 119.800 -0.018 0.000 2.274 96 Q HA 0.600 4.942 4.340 0.003 0.000 0.260 96 Q C -1.224 174.842 176.000 0.110 0.000 0.974 96 Q CA -1.269 54.534 55.803 -0.000 0.000 0.876 96 Q CB 1.697 30.448 28.738 0.021 0.000 1.297 96 Q HN 0.752 nan 8.270 nan 0.000 0.446 97 K N 0.347 120.810 120.400 0.105 0.000 2.218 97 K HA 0.652 4.974 4.320 0.003 0.000 0.276 97 K C -0.786 175.919 176.600 0.175 0.000 1.022 97 K CA -0.489 55.896 56.287 0.162 0.000 0.946 97 K CB 1.753 34.323 32.500 0.116 0.000 1.000 97 K HN 0.476 nan 8.250 nan 0.000 0.468 98 V N 1.893 121.947 119.914 0.233 0.000 2.540 98 V HA 0.263 4.385 4.120 0.003 0.000 0.302 98 V C -0.641 175.630 176.094 0.296 0.000 1.035 98 V CA -0.796 61.646 62.300 0.236 0.000 0.873 98 V CB 1.999 33.930 31.823 0.181 0.000 0.992 98 V HN 0.749 nan 8.190 nan 0.000 0.428 99 S N 3.753 119.636 115.700 0.305 0.000 2.472 99 S HA 0.774 5.246 4.470 0.003 0.000 0.303 99 S C -1.307 173.547 174.600 0.424 0.000 1.099 99 S CA -0.482 57.885 58.200 0.278 0.000 1.077 99 S CB 1.064 64.415 63.200 0.252 0.000 1.031 99 S HN 0.518 nan 8.310 nan 0.000 0.487 100 Y N 1.578 121.949 120.300 0.118 0.000 2.429 100 Y HA 0.488 5.040 4.550 0.003 0.000 0.342 100 Y C -2.489 173.398 175.900 -0.022 0.000 1.004 100 Y CA -3.049 55.085 58.100 0.057 0.000 1.075 100 Y CB 0.722 39.281 38.460 0.165 0.000 1.214 100 Y HN 0.392 nan 8.280 nan 0.000 0.455 101 P HA 0.236 nan 4.420 nan 0.000 0.269 101 P C -0.734 176.570 177.300 0.007 0.000 1.215 101 P CA 0.125 63.233 63.100 0.012 0.000 0.780 101 P CB 0.751 32.425 31.700 -0.044 0.000 0.898 102 L N 1.320 122.546 121.223 0.005 0.000 2.301 102 L HA 0.601 4.943 4.340 0.003 0.000 0.264 102 L C -0.426 176.462 176.870 0.030 0.000 1.016 102 L CA -1.195 53.656 54.840 0.018 0.000 0.821 102 L CB 1.525 43.622 42.059 0.063 0.000 1.346 102 L HN 0.184 nan 8.230 nan 0.000 0.429 103 L N 1.912 123.168 121.223 0.056 0.000 2.296 103 L HA 0.440 4.782 4.340 0.003 0.000 0.286 103 L C -0.373 176.570 176.870 0.121 0.000 1.023 103 L CA -0.087 54.795 54.840 0.070 0.000 0.812 103 L CB 1.223 43.314 42.059 0.053 0.000 1.223 103 L HN 0.451 nan 8.230 nan 0.000 0.421 104 K N 3.340 123.805 120.400 0.109 0.000 2.227 104 K HA 0.495 4.817 4.320 0.003 0.000 0.280 104 K C -1.065 175.620 176.600 0.141 0.000 1.041 104 K CA -0.300 56.054 56.287 0.111 0.000 0.905 104 K CB 0.811 33.345 32.500 0.058 0.000 1.068 104 K HN 0.744 nan 8.250 nan 0.000 0.470 105 T N 2.893 117.538 114.554 0.152 0.000 2.792 105 T HA 0.267 4.619 4.350 0.003 0.000 0.280 105 T C -0.908 173.800 174.700 0.013 0.000 0.990 105 T CA -0.523 61.622 62.100 0.074 0.000 0.960 105 T CB 1.591 70.570 68.868 0.185 0.000 0.939 105 T HN 0.493 nan 8.240 nan 0.000 0.439 106 T N 2.839 117.312 114.554 -0.135 0.000 2.792 106 T HA 0.513 4.865 4.350 0.003 0.000 0.280 106 T C -0.321 174.252 174.700 -0.212 0.000 0.990 106 T CA -0.530 61.488 62.100 -0.136 0.000 0.960 106 T CB 1.103 69.892 68.868 -0.132 0.000 0.939 106 T HN 0.332 nan 8.240 nan 0.000 0.439 107 V N 4.904 124.709 119.914 -0.182 0.000 2.334 107 V HA 0.393 4.515 4.120 0.003 0.000 0.281 107 V C 0.045 175.885 176.094 -0.423 0.000 1.016 107 V CA -0.875 61.220 62.300 -0.342 0.000 0.832 107 V CB 1.115 32.714 31.823 -0.374 0.000 0.999 107 V HN 0.721 nan 8.190 nan 0.000 0.439 108 K N 4.604 124.761 120.400 -0.405 0.000 2.159 108 K HA 0.631 4.953 4.320 0.003 0.000 0.266 108 K C -1.282 175.097 176.600 -0.369 0.000 0.975 108 K CA -0.503 55.612 56.287 -0.286 0.000 0.865 108 K CB 1.749 34.163 32.500 -0.143 0.000 1.087 108 K HN 0.516 nan 8.250 nan 0.000 0.446 109 Y N -0.324 119.994 120.300 0.031 0.000 2.596 109 Y HA 0.444 4.993 4.550 -0.001 0.000 0.326 109 Y C 1.149 177.071 175.900 0.037 0.000 1.167 109 Y CA -0.725 57.406 58.100 0.052 0.000 1.246 109 Y CB 0.931 39.431 38.460 0.066 0.000 1.347 109 Y HN 0.682 nan 8.280 nan 0.000 0.515 110 G N -0.613 108.325 108.800 0.230 0.000 2.557 110 G HA2 0.469 4.431 3.960 0.003 0.000 0.292 110 G HA3 0.469 4.431 3.960 0.003 0.000 0.292 110 G C 0.819 175.786 174.900 0.112 0.000 1.237 110 G CA 0.145 45.324 45.100 0.132 0.000 0.978 110 G HN 1.290 nan 8.290 nan 0.000 0.498 111 I N -0.908 119.704 120.570 0.069 0.000 4.892 111 I HA 0.015 4.187 4.170 0.003 0.000 0.039 111 I C 1.442 177.588 176.117 0.048 0.000 0.635 111 I CA 2.729 64.057 61.300 0.046 0.000 0.278 111 I CB -1.316 36.703 38.000 0.032 0.000 0.357 111 I HN 2.293 nan 8.210 nan 0.000 0.151 112 G N -0.680 108.143 108.800 0.038 0.000 2.659 112 G HA2 0.808 4.770 3.960 0.003 0.000 0.291 112 G HA3 0.808 4.770 3.960 0.003 0.000 0.291 112 G C -0.082 174.810 174.900 -0.013 0.000 1.379 112 G CA 1.382 46.503 45.100 0.036 0.000 1.254 112 G HN 3.188 nan 8.290 nan 0.000 0.590 113 K N -0.622 119.763 120.400 -0.026 0.000 6.692 113 K HA 0.501 4.823 4.320 0.003 0.000 0.775 113 K C 0.779 177.457 176.600 0.130 0.000 2.128 113 K CA 1.612 57.994 56.287 0.158 0.000 1.684 113 K CB -2.198 nan 32.500 nan 0.000 1.997 113 K HN 3.241 nan 8.250 nan 0.000 0.306 114 K N 0.388 120.867 120.400 0.132 0.000 7.559 114 K HA 0.296 4.618 4.320 0.003 0.000 0.589 114 K C 0.532 177.318 176.600 0.310 0.000 2.590 114 K CA 1.831 58.258 56.287 0.233 0.000 2.018 114 K CB -1.486 31.177 32.500 0.272 0.000 2.068 114 K HN 2.791 nan 8.250 nan 0.000 0.260 115 E N -2.671 117.609 120.200 0.133 0.000 2.346 115 E HA 0.053 4.405 4.350 0.003 0.000 0.200 115 E C -0.162 176.488 176.600 0.083 0.000 1.331 115 E CA 1.549 57.983 56.400 0.057 0.000 0.668 115 E CB -1.514 28.203 29.700 0.029 0.000 1.157 115 E HN 2.120 nan 8.360 nan 0.000 0.393 116 A N 1.938 124.811 122.820 0.088 0.000 2.305 116 A HA 0.780 5.102 4.320 0.003 0.000 0.322 116 A C 0.086 177.494 177.584 -0.293 0.000 1.187 116 A CA 0.004 52.002 52.037 -0.065 0.000 0.825 116 A CB 1.581 20.671 19.000 0.150 0.000 1.164 116 A HN 0.207 nan 8.150 nan 0.000 0.498 117 T N 2.113 116.382 114.554 -0.474 0.000 2.824 117 T HA 0.618 4.970 4.350 0.003 0.000 0.282 117 T C -1.361 173.001 174.700 -0.562 0.000 0.993 117 T CA 0.111 61.988 62.100 -0.371 0.000 0.967 117 T CB 0.444 69.212 68.868 -0.167 0.000 0.960 117 T HN 0.444 nan 8.240 nan 0.000 0.441 118 Y N 1.487 121.815 120.300 0.047 0.000 2.536 118 Y HA 0.744 5.298 4.550 0.007 0.000 0.347 118 Y C -0.566 175.402 175.900 0.114 0.000 1.000 118 Y CA -1.382 56.772 58.100 0.090 0.000 1.051 118 Y CB 1.363 39.884 38.460 0.102 0.000 1.259 118 Y HN 0.364 nan 8.280 nan 0.000 0.468 119 L N 2.160 123.580 121.223 0.329 0.000 2.341 119 L HA 0.883 5.225 4.340 0.003 0.000 0.278 119 L C -0.722 176.404 176.870 0.426 0.000 1.005 119 L CA -0.685 54.327 54.840 0.288 0.000 0.818 119 L CB 1.331 43.503 42.059 0.187 0.000 1.259 119 L HN 0.769 nan 8.230 nan 0.000 0.418 120 A N 3.753 126.770 122.820 0.329 0.000 2.365 120 A HA 0.587 4.909 4.320 0.003 0.000 0.318 120 A C -0.010 177.638 177.584 0.105 0.000 1.091 120 A CA -0.434 51.785 52.037 0.303 0.000 0.763 120 A CB 1.276 20.401 19.000 0.208 0.000 1.248 120 A HN 0.795 nan 8.150 nan 0.000 0.442 121 L N 1.696 122.877 121.223 -0.070 0.000 2.298 121 L HA 0.211 4.553 4.340 0.003 0.000 0.209 121 L C 1.193 178.019 176.870 -0.074 0.000 1.084 121 L CA 1.721 56.341 54.840 -0.366 0.000 0.816 121 L CB -0.386 41.074 42.059 -0.999 0.000 0.967 121 L HN 0.716 nan 8.230 nan 0.000 0.460 122 N N -0.320 118.406 118.700 0.044 0.000 2.418 122 N HA 0.093 4.835 4.740 0.003 0.000 0.199 122 N C -0.053 175.491 175.510 0.057 0.000 1.044 122 N CA 1.062 54.172 53.050 0.100 0.000 0.943 122 N CB 0.298 38.879 38.487 0.157 0.000 1.154 122 N HN 0.505 nan 8.380 nan 0.000 0.467 123 E N -1.075 119.169 120.200 0.073 0.000 2.429 123 E HA 0.288 4.640 4.350 0.003 0.000 0.280 123 E C -1.488 175.134 176.600 0.036 0.000 1.068 123 E CA -0.648 55.763 56.400 0.018 0.000 0.837 123 E CB 1.269 30.963 29.700 -0.011 0.000 1.357 123 E HN -0.071 nan 8.360 nan 0.000 0.455 124 S N 0.152 115.836 115.700 -0.027 0.000 2.500 124 S HA 0.721 5.193 4.470 0.003 0.000 0.301 124 S C -0.755 173.802 174.600 -0.072 0.000 1.092 124 S CA 0.150 58.359 58.200 0.016 0.000 1.030 124 S CB 0.906 64.212 63.200 0.177 0.000 1.031 124 S HN 0.726 nan 8.310 nan 0.000 0.483 125 T N 0.561 115.090 114.554 -0.042 0.000 2.930 125 T HA 0.778 5.130 4.350 0.003 0.000 0.290 125 T C -0.835 173.827 174.700 -0.062 0.000 1.052 125 T CA -0.803 61.230 62.100 -0.112 0.000 1.017 125 T CB 1.458 70.234 68.868 -0.154 0.000 1.137 125 T HN 0.757 nan 8.240 nan 0.000 0.511 126 V N 1.295 121.132 119.914 -0.128 0.000 2.638 126 V HA 0.778 4.900 4.120 0.003 0.000 0.306 126 V C -1.346 174.536 176.094 -0.354 0.000 1.052 126 V CA -0.617 61.613 62.300 -0.116 0.000 0.885 126 V CB 1.625 33.423 31.823 -0.041 0.000 0.999 126 V HN 1.095 nan 8.190 nan 0.000 0.424 127 K N 3.302 123.580 120.400 -0.203 0.000 2.466 127 K HA 0.610 4.932 4.320 0.003 0.000 0.260 127 K C -0.661 176.007 176.600 0.114 0.000 1.011 127 K CA -0.666 55.430 56.287 -0.317 0.000 0.871 127 K CB 2.086 34.500 32.500 -0.143 0.000 1.404 127 K HN 0.631 nan 8.250 nan 0.000 0.450 128 S N 0.024 115.840 115.700 0.195 0.000 2.600 128 S HA 0.021 4.493 4.470 0.003 0.000 0.265 128 S C 0.924 175.587 174.600 0.105 0.000 1.325 128 S CA -0.265 58.091 58.200 0.260 0.000 1.002 128 S CB 0.491 63.839 63.200 0.247 0.000 0.921 128 S HN 0.644 nan 8.310 nan 0.000 0.554 129 S N 1.624 117.340 115.700 0.025 0.000 2.660 129 S HA 0.286 4.758 4.470 0.003 0.000 0.223 129 S C 0.951 175.561 174.600 0.016 0.000 0.963 129 S CA 0.191 58.401 58.200 0.016 0.000 0.932 129 S CB -1.095 62.094 63.200 -0.017 0.000 0.775 129 S HN 1.830 nan 8.310 nan 0.000 0.531 130 G N -0.010 108.809 108.800 0.032 0.000 2.815 130 G HA2 0.416 4.378 3.960 0.003 0.000 0.234 130 G HA3 0.416 4.378 3.960 0.003 0.000 0.234 130 G C 0.323 175.235 174.900 0.020 0.000 0.971 130 G CA -0.357 44.763 45.100 0.034 0.000 1.124 130 G HN 1.939 nan 8.290 nan 0.000 0.435 131 G N 1.991 110.804 108.800 0.022 0.000 3.448 131 G HA2 0.358 4.320 3.960 0.003 0.000 0.685 131 G HA3 0.358 4.320 3.960 0.003 0.000 0.685 131 G C -1.853 173.089 174.900 0.069 0.000 1.151 131 G CA -0.172 44.946 45.100 0.031 0.000 1.023 131 G HN 0.971 nan 8.290 nan 0.000 0.499 132 P HA 0.431 nan 4.420 nan 0.000 0.271 132 P C -0.405 176.978 177.300 0.139 0.000 1.216 132 P CA -0.283 62.864 63.100 0.078 0.000 0.771 132 P CB 0.492 32.204 31.700 0.020 0.000 0.864 133 F N 4.973 124.955 119.950 0.052 0.000 2.391 133 F HA 0.437 4.965 4.527 0.001 0.000 0.359 133 F C -0.894 174.982 175.800 0.127 0.000 1.122 133 F CA -0.460 57.621 58.000 0.135 0.000 1.120 133 F CB 0.652 39.775 39.000 0.206 0.000 1.142 133 F HN 0.004 nan 8.300 nan 0.000 0.483 134 V N 7.385 127.055 119.914 -0.407 0.000 2.569 134 V HA 0.579 4.701 4.120 0.003 0.000 0.301 134 V C -0.890 174.977 176.094 -0.378 0.000 1.044 134 V CA -0.786 61.306 62.300 -0.346 0.000 0.874 134 V CB 1.504 33.212 31.823 -0.191 0.000 1.002 134 V HN 0.724 nan 8.190 nan 0.000 0.424 135 V N 0.062 119.774 119.914 -0.336 0.000 3.007 135 V HA 0.734 4.856 4.120 0.003 0.000 0.311 135 V C -1.033 175.038 176.094 -0.039 0.000 1.120 135 V CA -0.765 61.419 62.300 -0.194 0.000 0.980 135 V CB 2.465 34.120 31.823 -0.280 0.000 1.033 135 V HN 0.638 nan 8.190 nan 0.000 0.429 136 D N 2.169 122.557 120.400 -0.020 0.000 2.277 136 D HA 0.498 5.140 4.640 0.003 0.000 0.249 136 D C -0.319 175.973 176.300 -0.013 0.000 1.134 136 D CA 0.113 54.126 54.000 0.021 0.000 0.863 136 D CB 1.960 42.790 40.800 0.049 0.000 1.143 136 D HN 0.536 nan 8.370 nan 0.000 0.458 137 V N 3.162 123.108 119.914 0.053 0.000 2.383 137 V HA 0.270 4.393 4.120 0.003 0.000 0.275 137 V C 0.279 176.385 176.094 0.019 0.000 1.036 137 V CA -0.640 61.694 62.300 0.057 0.000 0.889 137 V CB 1.665 33.599 31.823 0.186 0.000 0.985 137 V HN 0.223 nan 8.190 nan 0.000 0.459 138 V N 6.897 126.755 119.914 -0.093 0.000 2.444 138 V HA 0.512 4.634 4.120 0.003 0.000 0.294 138 V C -0.272 175.754 176.094 -0.114 0.000 1.022 138 V CA -0.378 61.830 62.300 -0.155 0.000 0.850 138 V CB 1.768 33.408 31.823 -0.305 0.000 0.992 138 V HN 0.694 nan 8.190 nan 0.000 0.426 139 I N 4.890 125.427 120.570 -0.056 0.000 2.362 139 I HA 0.439 4.611 4.170 0.003 0.000 0.289 139 I C 0.243 176.308 176.117 -0.087 0.000 0.994 139 I CA -0.613 60.626 61.300 -0.101 0.000 1.158 139 I CB 1.341 39.308 38.000 -0.055 0.000 1.315 139 I HN 0.629 nan 8.210 nan 0.000 0.451 140 N N 5.556 124.174 118.700 -0.137 0.000 2.707 140 N HA -0.237 4.505 4.740 0.003 0.000 0.253 140 N C -0.191 175.277 175.510 -0.070 0.000 0.998 140 N CA 1.250 54.223 53.050 -0.129 0.000 0.751 140 N CB -0.902 37.463 38.487 -0.203 0.000 0.920 140 N HN 0.793 nan 8.380 nan 0.000 0.539 141 D N -2.557 117.806 120.400 -0.061 0.000 2.911 141 D HA -0.197 4.445 4.640 0.003 0.000 0.199 141 D C 0.362 176.682 176.300 0.033 0.000 1.041 141 D CA 1.203 55.189 54.000 -0.025 0.000 1.013 141 D CB -1.071 39.723 40.800 -0.009 0.000 1.093 141 D HN 0.675 nan 8.370 nan 0.000 0.431 142 I N 1.026 121.621 120.570 0.041 0.000 2.359 142 I HA 0.197 4.369 4.170 0.003 0.000 0.294 142 I C 0.194 176.401 176.117 0.149 0.000 0.987 142 I CA -0.341 61.033 61.300 0.124 0.000 1.225 142 I CB 0.941 39.012 38.000 0.118 0.000 1.366 142 I HN -0.088 nan 8.210 nan 0.000 0.466 143 H N 7.067 126.186 119.070 0.083 0.000 3.026 143 H HA -0.015 4.543 4.556 0.003 0.000 0.289 143 H C -0.286 175.136 175.328 0.157 0.000 1.022 143 H CA 0.630 56.737 56.048 0.099 0.000 1.477 143 H CB 1.243 31.037 29.762 0.053 0.000 1.510 143 H HN 0.771 nan 8.280 nan 0.000 0.535 144 F N 2.845 122.850 119.950 0.091 0.000 2.343 144 F HA 0.058 4.586 4.527 0.002 0.000 0.286 144 F C 0.569 176.431 175.800 0.105 0.000 1.057 144 F CA 0.275 58.332 58.000 0.095 0.000 1.365 144 F CB 0.841 39.897 39.000 0.093 0.000 1.114 144 F HN 0.668 nan 8.300 nan 0.000 0.545 145 E N -0.160 120.110 120.200 0.116 0.000 2.407 145 E HA 0.253 4.605 4.350 0.003 0.000 0.279 145 E C -1.263 175.411 176.600 0.123 0.000 1.012 145 E CA -1.070 55.348 56.400 0.030 0.000 0.800 145 E CB 1.357 31.081 29.700 0.039 0.000 1.276 145 E HN 0.097 nan 8.360 nan 0.000 0.452 146 R N 2.180 122.730 120.500 0.084 0.000 2.198 146 R HA 0.319 4.661 4.340 0.003 0.000 0.339 146 R C -1.424 174.925 176.300 0.081 0.000 1.020 146 R CA -0.506 55.638 56.100 0.074 0.000 0.864 146 R CB 0.465 30.781 30.300 0.027 0.000 1.105 146 R HN 0.532 nan 8.270 nan 0.000 0.463 147 F N 4.605 124.545 119.950 -0.016 0.000 2.411 147 F HA 0.400 4.927 4.527 0.000 0.000 0.350 147 F C -0.426 175.339 175.800 -0.058 0.000 1.114 147 F CA -0.289 57.716 58.000 0.009 0.000 1.135 147 F CB 0.673 39.726 39.000 0.088 0.000 1.120 147 F HN 0.427 nan 8.300 nan 0.000 0.495 148 R N 4.372 124.418 120.500 -0.757 0.000 2.599 148 R HA 0.814 5.156 4.340 0.003 0.000 0.295 148 R C -0.253 175.593 176.300 -0.757 0.000 0.963 148 R CA -0.757 55.002 56.100 -0.567 0.000 0.883 148 R CB 1.839 31.837 30.300 -0.503 0.000 1.171 148 R HN 0.945 nan 8.270 nan 0.000 0.450 149 G N 1.130 109.801 108.800 -0.215 0.000 2.441 149 G HA2 -0.099 3.863 3.960 0.003 0.000 0.222 149 G HA3 -0.099 3.863 3.960 0.003 0.000 0.222 149 G C -0.732 174.346 174.900 0.297 0.000 1.254 149 G CA -0.504 44.586 45.100 -0.016 0.000 0.959 149 G HN 0.449 nan 8.290 nan 0.000 0.474 150 D N 0.157 120.725 120.400 0.280 0.000 2.240 150 D HA 0.438 5.080 4.640 0.003 0.000 0.206 150 D C 1.234 177.495 176.300 -0.065 0.000 0.963 150 D CA 2.075 56.160 54.000 0.142 0.000 0.863 150 D CB 0.671 41.524 40.800 0.088 0.000 0.973 150 D HN 1.116 nan 8.370 nan 0.000 0.501 151 G N -1.107 107.666 108.800 -0.045 0.000 2.324 151 G HA2 0.407 4.369 3.960 0.003 0.000 0.293 151 G HA3 0.407 4.369 3.960 0.003 0.000 0.293 151 G C -1.983 172.683 174.900 -0.389 0.000 1.297 151 G CA -0.879 43.846 45.100 -0.624 0.000 0.853 151 G HN 0.037 nan 8.290 nan 0.000 0.535 152 L N -0.789 120.157 121.223 -0.461 0.000 2.371 152 L HA 0.761 5.103 4.340 0.003 0.000 0.262 152 L C -0.637 176.017 176.870 -0.360 0.000 1.006 152 L CA -0.936 53.656 54.840 -0.414 0.000 0.818 152 L CB 2.515 44.352 42.059 -0.370 0.000 1.354 152 L HN 0.812 nan 8.230 nan 0.000 0.415 153 C N 3.160 122.236 119.300 -0.372 0.000 2.431 153 C HA 0.762 5.224 4.460 0.003 0.000 0.321 153 C C -0.532 174.236 174.990 -0.371 0.000 1.202 153 C CA -0.551 58.228 59.018 -0.399 0.000 1.398 153 C CB 1.238 28.665 27.740 -0.523 0.000 2.047 153 C HN 0.804 nan 8.230 nan 0.000 0.465 154 M N 5.482 124.814 119.600 -0.446 0.000 2.114 154 M HA 0.537 5.019 4.480 0.003 0.000 0.332 154 M C -0.230 175.891 176.300 -0.297 0.000 1.014 154 M CA 0.390 55.400 55.300 -0.484 0.000 0.956 154 M CB 1.321 33.309 32.600 -1.020 0.000 1.551 154 M HN 0.767 nan 8.290 nan 0.000 0.427 155 S N 2.703 118.287 115.700 -0.193 0.000 2.501 155 S HA 0.792 5.264 4.470 0.003 0.000 0.301 155 S C -0.096 174.449 174.600 -0.093 0.000 1.096 155 S CA -0.493 57.637 58.200 -0.117 0.000 1.063 155 S CB 0.822 63.962 63.200 -0.099 0.000 1.042 155 S HN 0.843 nan 8.310 nan 0.000 0.494 156 T N 2.809 117.324 114.554 -0.066 0.000 2.788 156 T HA 0.360 4.712 4.350 0.003 0.000 0.287 156 T C -1.963 172.672 174.700 -0.108 0.000 1.007 156 T CA -1.182 60.876 62.100 -0.070 0.000 1.005 156 T CB 0.041 68.883 68.868 -0.043 0.000 1.012 156 T HN 0.363 nan 8.240 nan 0.000 0.530 157 P HA -0.135 nan 4.420 nan 0.000 0.214 157 P C 2.060 179.179 177.300 -0.302 0.000 1.163 157 P CA 1.763 64.700 63.100 -0.272 0.000 0.883 157 P CB -0.217 31.250 31.700 -0.388 0.000 0.788 158 S N -0.977 114.565 115.700 -0.262 0.000 2.423 158 S HA -0.062 4.410 4.470 0.003 0.000 0.231 158 S C 2.289 176.865 174.600 -0.041 0.000 1.014 158 S CA 1.290 59.425 58.200 -0.108 0.000 0.965 158 S CB -1.956 61.373 63.200 0.214 0.000 0.785 158 S HN 0.209 nan 8.310 nan 0.000 0.495 159 G N 1.842 110.636 108.800 -0.010 0.000 2.509 159 G HA2 -0.104 3.858 3.960 0.003 0.000 0.218 159 G HA3 -0.104 3.858 3.960 0.003 0.000 0.218 159 G C 1.542 176.400 174.900 -0.071 0.000 1.124 159 G CA 1.239 46.331 45.100 -0.013 0.000 0.776 159 G HN 0.733 nan 8.290 nan 0.000 0.547 160 T N -0.858 113.639 114.554 -0.096 0.000 2.962 160 T HA -0.147 4.205 4.350 0.003 0.000 0.270 160 T C 2.266 176.900 174.700 -0.111 0.000 1.088 160 T CA 1.881 63.929 62.100 -0.086 0.000 1.127 160 T CB -0.657 68.170 68.868 -0.068 0.000 0.883 160 T HN 0.323 nan 8.240 nan 0.000 0.493 161 T N -1.093 113.344 114.554 -0.196 0.000 3.113 161 T HA 0.608 4.960 4.350 0.003 0.000 0.256 161 T C 1.297 175.917 174.700 -0.132 0.000 1.131 161 T CA 0.153 62.094 62.100 -0.265 0.000 1.074 161 T CB -0.176 68.279 68.868 -0.688 0.000 0.944 161 T HN 0.600 nan 8.240 nan 0.000 0.516 162 A N 0.717 123.478 122.820 -0.098 0.000 3.711 162 A HA 0.535 4.857 4.320 0.003 0.000 0.185 162 A C 1.441 179.080 177.584 0.092 0.000 1.697 162 A CA -0.355 51.682 52.037 -0.000 0.000 1.787 162 A CB -1.108 17.901 19.000 0.014 0.000 1.545 162 A HN 0.127 nan 8.150 nan 0.000 0.553 163 Y N 1.323 121.610 120.300 -0.023 0.000 2.102 163 Y HA -0.286 4.264 4.550 -0.001 0.000 0.280 163 Y C 2.375 178.250 175.900 -0.042 0.000 1.178 163 Y CA 2.200 60.285 58.100 -0.024 0.000 1.146 163 Y CB -1.071 37.374 38.460 -0.025 0.000 0.968 163 Y HN 0.742 nan 8.280 nan 0.000 0.504 164 N N 0.216 118.970 118.700 0.090 0.000 2.069 164 N HA -0.280 4.462 4.740 0.003 0.000 0.196 164 N C 2.034 177.536 175.510 -0.013 0.000 1.024 164 N CA 2.311 55.346 53.050 -0.025 0.000 0.869 164 N CB -0.395 38.058 38.487 -0.057 0.000 1.035 164 N HN 0.378 nan 8.380 nan 0.000 0.434 165 K N -0.321 120.071 120.400 -0.014 0.000 2.026 165 K HA -0.051 4.271 4.320 0.003 0.000 0.208 165 K C 1.866 178.460 176.600 -0.011 0.000 1.048 165 K CA 1.563 57.816 56.287 -0.056 0.000 0.929 165 K CB -0.152 32.269 32.500 -0.131 0.000 0.713 165 K HN 0.163 nan 8.250 nan 0.000 0.439 166 S N 1.039 116.774 115.700 0.057 0.000 2.419 166 S HA -0.080 4.393 4.470 0.003 0.000 0.235 166 S C 1.528 176.175 174.600 0.079 0.000 1.019 166 S CA 0.925 59.174 58.200 0.082 0.000 0.982 166 S CB -0.069 63.212 63.200 0.134 0.000 0.789 166 S HN 0.290 nan 8.310 nan 0.000 0.490 167 L N 0.433 121.697 121.223 0.068 0.000 2.611 167 L HA 0.269 4.611 4.340 0.003 0.000 0.229 167 L C 1.562 178.434 176.870 0.004 0.000 1.137 167 L CA 0.293 55.151 54.840 0.029 0.000 0.901 167 L CB -0.222 41.816 42.059 -0.034 0.000 1.098 167 L HN 0.470 nan 8.230 nan 0.000 0.456 168 G N -0.204 108.593 108.800 -0.005 0.000 2.141 168 G HA2 -0.210 3.752 3.960 0.003 0.000 0.231 168 G HA3 -0.210 3.752 3.960 0.003 0.000 0.231 168 G C 0.556 175.439 174.900 -0.029 0.000 0.984 168 G CA -0.243 44.848 45.100 -0.015 0.000 0.660 168 G HN 0.494 nan 8.290 nan 0.000 0.525 169 G N -0.024 108.752 108.800 -0.040 0.000 2.606 169 G HA2 0.684 4.646 3.960 0.003 0.000 0.252 169 G HA3 0.684 4.646 3.960 0.003 0.000 0.252 169 G C 0.607 175.477 174.900 -0.050 0.000 1.206 169 G CA 0.599 45.668 45.100 -0.050 0.000 0.861 169 G HN 1.552 nan 8.290 nan 0.000 0.561 170 A N 0.211 123.005 122.820 -0.043 0.000 2.371 170 A HA 0.570 4.892 4.320 0.003 0.000 0.257 170 A C 0.356 177.938 177.584 -0.004 0.000 1.089 170 A CA -0.452 51.571 52.037 -0.023 0.000 0.794 170 A CB 0.306 19.296 19.000 -0.018 0.000 1.029 170 A HN 0.632 nan 8.150 nan 0.000 0.488 171 L N 2.019 123.272 121.223 0.051 0.000 2.290 171 L HA 0.381 4.723 4.340 0.003 0.000 0.284 171 L C -0.159 176.843 176.870 0.220 0.000 1.078 171 L CA 0.256 55.176 54.840 0.134 0.000 0.815 171 L CB 0.587 42.781 42.059 0.226 0.000 1.162 171 L HN 0.695 nan 8.230 nan 0.000 0.435 172 M N 2.740 122.388 119.600 0.080 0.000 2.311 172 M HA 0.347 4.829 4.480 0.003 0.000 0.325 172 M C -0.180 175.923 176.300 -0.328 0.000 1.061 172 M CA -0.622 54.675 55.300 -0.005 0.000 0.957 172 M CB 1.864 34.408 32.600 -0.094 0.000 1.646 172 M HN 0.434 nan 8.290 nan 0.000 0.434 173 H N 5.311 124.151 119.070 -0.383 0.000 2.964 173 H HA 0.068 4.626 4.556 0.004 0.000 0.328 173 H C -1.716 173.125 175.328 -0.811 0.000 1.030 173 H CA -0.460 55.067 56.048 -0.869 0.000 1.445 173 H CB 1.124 30.649 29.762 -0.394 0.000 1.449 173 H HN 0.420 nan 8.280 nan 0.000 0.581 174 P HA -0.110 nan 4.420 nan 0.000 0.239 174 P C 1.182 178.122 177.300 -0.599 0.000 1.184 174 P CA 0.777 63.186 63.100 -1.151 0.000 0.760 174 P CB 0.015 30.540 31.700 -1.959 0.000 0.884 175 S N -1.002 114.533 115.700 -0.275 0.000 2.515 175 S HA -0.004 4.468 4.470 0.003 0.000 0.231 175 S C 0.911 175.497 174.600 -0.023 0.000 0.987 175 S CA 0.032 58.236 58.200 0.006 0.000 0.936 175 S CB -1.044 62.271 63.200 0.193 0.000 0.766 175 S HN 0.068 nan 8.310 nan 0.000 0.528 176 I N 2.407 122.933 120.570 -0.074 0.000 2.352 176 I HA 0.206 4.378 4.170 0.003 0.000 0.290 176 I C -0.038 176.023 176.117 -0.093 0.000 1.036 176 I CA -0.240 61.020 61.300 -0.067 0.000 1.336 176 I CB 0.879 38.841 38.000 -0.063 0.000 1.407 176 I HN 0.145 nan 8.210 nan 0.000 0.497 177 E N 6.748 126.909 120.200 -0.064 0.000 1.865 177 E HA 0.538 4.890 4.350 0.003 0.000 0.269 177 E C -0.365 176.191 176.600 -0.073 0.000 1.177 177 E CA -0.290 56.070 56.400 -0.067 0.000 0.932 177 E CB 0.676 30.346 29.700 -0.050 0.000 1.066 177 E HN 0.715 nan 8.360 nan 0.000 0.405 178 A N 3.182 125.956 122.820 -0.076 0.000 2.599 178 A HA 0.744 5.066 4.320 0.003 0.000 0.290 178 A C -0.999 176.558 177.584 -0.045 0.000 1.101 178 A CA -0.975 51.027 52.037 -0.059 0.000 0.674 178 A CB 1.352 20.308 19.000 -0.074 0.000 1.277 178 A HN 0.502 nan 8.150 nan 0.000 0.419 179 M N -0.338 119.264 119.600 0.004 0.000 2.572 179 M HA 0.782 5.264 4.480 0.003 0.000 0.299 179 M C -0.930 175.400 176.300 0.049 0.000 1.205 179 M CA -0.513 54.789 55.300 0.003 0.000 0.876 179 M CB 2.128 34.726 32.600 -0.003 0.000 1.728 179 M HN 0.702 nan 8.290 nan 0.000 0.458 180 Q N 2.207 121.998 119.800 -0.016 0.000 2.321 180 Q HA 0.618 4.960 4.340 0.003 0.000 0.270 180 Q C -2.234 173.737 176.000 -0.049 0.000 1.032 180 Q CA -0.884 54.901 55.803 -0.029 0.000 0.784 180 Q CB 2.660 31.351 28.738 -0.078 0.000 1.264 180 Q HN 0.869 nan 8.270 nan 0.000 0.448 181 L N 4.073 125.302 121.223 0.010 0.000 2.272 181 L HA 0.555 4.897 4.340 0.003 0.000 0.289 181 L C -0.843 175.980 176.870 -0.079 0.000 1.032 181 L CA 0.175 54.991 54.840 -0.041 0.000 0.810 181 L CB 1.550 43.671 42.059 0.104 0.000 1.205 181 L HN 0.751 nan 8.230 nan 0.000 0.422 182 T N 0.827 115.296 114.554 -0.141 0.000 2.912 182 T HA 0.618 4.970 4.350 0.003 0.000 0.288 182 T C -0.314 174.293 174.700 -0.155 0.000 1.030 182 T CA -0.933 61.095 62.100 -0.119 0.000 1.020 182 T CB 1.430 70.225 68.868 -0.121 0.000 1.056 182 T HN 0.607 nan 8.240 nan 0.000 0.480 183 E N 1.538 121.701 120.200 -0.061 0.000 2.277 183 E HA 0.410 4.762 4.350 0.003 0.000 0.274 183 E C -0.529 176.100 176.600 0.047 0.000 1.022 183 E CA -0.628 55.775 56.400 0.005 0.000 0.853 183 E CB 1.231 31.105 29.700 0.290 0.000 1.086 183 E HN 0.558 nan 8.360 nan 0.000 0.397 184 M N 1.651 121.319 119.600 0.112 0.000 2.072 184 M HA 0.351 4.833 4.480 0.003 0.000 0.331 184 M C -0.221 176.216 176.300 0.228 0.000 1.004 184 M CA -0.595 54.772 55.300 0.112 0.000 0.952 184 M CB 1.575 34.187 32.600 0.020 0.000 1.511 184 M HN 0.757 nan 8.290 nan 0.000 0.422 185 A N 2.343 125.257 122.820 0.157 0.000 2.466 185 A HA -0.127 4.195 4.320 0.003 0.000 0.295 185 A C 0.500 178.148 177.584 0.106 0.000 1.465 185 A CA 0.702 52.811 52.037 0.120 0.000 0.744 185 A CB -2.155 16.901 19.000 0.092 0.000 1.098 185 A HN 0.935 nan 8.150 nan 0.000 0.402 186 S N -0.325 115.445 115.700 0.117 0.000 2.562 186 S HA 0.587 5.059 4.470 0.003 0.000 0.281 186 S C 0.208 174.756 174.600 -0.087 0.000 1.333 186 S CA -0.241 57.908 58.200 -0.086 0.000 1.052 186 S CB 0.973 64.186 63.200 0.021 0.000 0.884 186 S HN 0.714 nan 8.310 nan 0.000 0.506 187 I N 2.974 123.440 120.570 -0.174 0.000 2.352 187 I HA 0.275 4.447 4.170 0.003 0.000 0.290 187 I C 0.175 176.292 176.117 -0.001 0.000 1.036 187 I CA -0.260 61.009 61.300 -0.051 0.000 1.336 187 I CB 0.356 38.336 38.000 -0.032 0.000 1.407 187 I HN 0.619 nan 8.210 nan 0.000 0.497 188 N N 6.357 125.078 118.700 0.035 0.000 2.461 188 N HA 0.347 5.089 4.740 0.003 0.000 0.284 188 N C -1.310 174.220 175.510 0.034 0.000 1.049 188 N CA -0.553 52.523 53.050 0.043 0.000 0.889 188 N CB 2.009 40.513 38.487 0.029 0.000 1.365 188 N HN 0.715 nan 8.380 nan 0.000 0.499 189 N N -0.063 118.650 118.700 0.022 0.000 3.387 189 N HA 0.285 5.027 4.740 0.003 0.000 0.322 189 N C 0.801 176.274 175.510 -0.062 0.000 1.588 189 N CA -0.743 52.288 53.050 -0.032 0.000 0.778 189 N CB 0.978 39.427 38.487 -0.064 0.000 1.883 189 N HN 0.284 nan 8.380 nan 0.000 0.628 190 R N -0.719 119.727 120.500 -0.090 0.000 2.120 190 R HA -0.066 4.276 4.340 0.003 0.000 0.234 190 R C 1.118 177.347 176.300 -0.118 0.000 1.123 190 R CA 1.995 58.043 56.100 -0.088 0.000 0.975 190 R CB -0.844 29.408 30.300 -0.080 0.000 0.866 190 R HN 0.445 nan 8.270 nan 0.000 0.446 191 V N -3.123 116.658 119.914 -0.222 0.000 2.949 191 V HA 0.239 4.361 4.120 0.003 0.000 0.245 191 V C -0.031 175.961 176.094 -0.171 0.000 1.086 191 V CA -0.266 61.868 62.300 -0.276 0.000 1.097 191 V CB -0.459 31.093 31.823 -0.452 0.000 0.762 191 V HN 0.069 nan 8.190 nan 0.000 0.470 192 Y N 1.590 121.868 120.300 -0.037 0.000 2.331 192 Y HA 0.868 5.422 4.550 0.006 0.000 0.338 192 Y C 0.595 176.465 175.900 -0.050 0.000 0.992 192 Y CA -0.965 57.106 58.100 -0.049 0.000 1.121 192 Y CB 0.812 39.233 38.460 -0.065 0.000 1.184 192 Y HN 0.396 nan 8.280 nan 0.000 0.469 193 R N 0.535 121.102 120.500 0.112 0.000 2.538 193 R HA 0.837 5.179 4.340 0.003 0.000 0.292 193 R C -0.422 175.894 176.300 0.028 0.000 1.008 193 R CA -0.574 55.552 56.100 0.044 0.000 0.896 193 R CB 0.713 31.021 30.300 0.013 0.000 1.187 193 R HN 0.780 nan 8.270 nan 0.000 0.440 194 T N -1.517 113.062 114.554 0.042 0.000 2.926 194 T HA 0.481 4.833 4.350 0.003 0.000 0.289 194 T C 0.950 175.710 174.700 0.101 0.000 1.054 194 T CA -0.234 61.927 62.100 0.101 0.000 1.015 194 T CB 1.331 70.314 68.868 0.191 0.000 1.167 194 T HN 0.494 nan 8.240 nan 0.000 0.526 195 I N 1.665 122.335 120.570 0.166 0.000 2.361 195 I HA 0.158 4.330 4.170 0.003 0.000 0.251 195 I C 2.106 178.308 176.117 0.141 0.000 1.133 195 I CA 1.863 63.266 61.300 0.172 0.000 1.413 195 I CB -1.143 37.068 38.000 0.352 0.000 1.073 195 I HN 1.218 nan 8.210 nan 0.000 0.424 196 G N 0.540 109.436 108.800 0.160 0.000 2.233 196 G HA2 -0.287 3.675 3.960 0.003 0.000 0.270 196 G HA3 -0.287 3.675 3.960 0.003 0.000 0.270 196 G C 0.409 175.362 174.900 0.089 0.000 1.011 196 G CA 0.669 45.843 45.100 0.123 0.000 0.762 196 G HN 0.550 nan 8.290 nan 0.000 0.511 197 S N 0.088 115.842 115.700 0.090 0.000 2.568 197 S HA 0.715 5.187 4.470 0.003 0.000 0.293 197 S C -2.549 172.070 174.600 0.033 0.000 1.089 197 S CA -1.213 57.017 58.200 0.049 0.000 0.945 197 S CB 2.753 65.975 63.200 0.035 0.000 1.077 197 S HN 0.104 nan 8.310 nan 0.000 0.485 198 P HA 0.308 nan 4.420 nan 0.000 0.269 198 P C -1.201 176.044 177.300 -0.093 0.000 1.215 198 P CA -0.200 62.875 63.100 -0.043 0.000 0.780 198 P CB 0.335 32.002 31.700 -0.056 0.000 0.898 199 L N 1.612 122.745 121.223 -0.150 0.000 2.362 199 L HA 0.493 4.835 4.340 0.003 0.000 0.275 199 L C -0.642 175.924 176.870 -0.506 0.000 0.998 199 L CA -1.098 53.519 54.840 -0.372 0.000 0.820 199 L CB 2.138 43.919 42.059 -0.463 0.000 1.270 199 L HN 0.026 nan 8.230 nan 0.000 0.415 200 V N 3.290 122.857 119.914 -0.578 0.000 2.357 200 V HA 0.434 4.556 4.120 0.003 0.000 0.284 200 V C -0.516 175.230 176.094 -0.580 0.000 1.018 200 V CA -0.321 61.725 62.300 -0.423 0.000 0.841 200 V CB 1.312 32.996 31.823 -0.232 0.000 0.991 200 V HN 0.384 nan 8.190 nan 0.000 0.437 201 F N 6.880 126.751 119.950 -0.131 0.000 2.443 201 F HA 0.609 5.138 4.527 0.003 0.000 0.335 201 F C -1.823 173.856 175.800 -0.202 0.000 1.104 201 F CA -2.387 55.517 58.000 -0.159 0.000 1.013 201 F CB 1.907 40.860 39.000 -0.079 0.000 1.136 201 F HN 0.320 nan 8.300 nan 0.000 0.470 202 P HA 0.126 nan 4.420 nan 0.000 0.277 202 P C -0.894 176.353 177.300 -0.087 0.000 1.271 202 P CA -0.696 62.305 63.100 -0.165 0.000 0.795 202 P CB 0.809 32.348 31.700 -0.269 0.000 1.101 203 K N 0.247 120.588 120.400 -0.098 0.000 2.527 203 K HA -0.090 4.232 4.320 0.003 0.000 0.278 203 K C 0.531 177.077 176.600 -0.090 0.000 0.981 203 K CA 0.662 56.829 56.287 -0.200 0.000 1.009 203 K CB -0.278 32.012 32.500 -0.351 0.000 0.895 203 K HN 0.657 nan 8.250 nan 0.000 0.493 204 H N -1.143 117.981 119.070 0.091 0.000 4.089 204 H HA -0.198 4.360 4.556 0.004 0.000 0.142 204 H C -0.152 175.281 175.328 0.175 0.000 0.778 204 H CA 0.953 57.069 56.048 0.112 0.000 1.258 204 H CB -1.349 28.477 29.762 0.106 0.000 0.810 204 H HN 0.731 nan 8.280 nan 0.000 0.487 205 H N 0.598 119.722 119.070 0.090 0.000 2.683 205 H HA 0.382 4.939 4.556 0.003 0.000 0.339 205 H C 0.199 175.491 175.328 -0.059 0.000 1.081 205 H CA -0.022 56.049 56.048 0.039 0.000 1.432 205 H CB 1.390 31.216 29.762 0.107 0.000 1.462 205 H HN -0.140 nan 8.280 nan 0.000 0.557 206 V N 4.951 124.836 119.914 -0.048 0.000 2.448 206 V HA 0.133 4.255 4.120 0.003 0.000 0.295 206 V C -0.160 175.802 176.094 -0.220 0.000 1.025 206 V CA -0.683 61.549 62.300 -0.113 0.000 0.859 206 V CB 1.792 33.566 31.823 -0.082 0.000 0.988 206 V HN 0.430 nan 8.190 nan 0.000 0.431 207 V N 4.010 123.763 119.914 -0.268 0.000 2.384 207 V HA 0.543 4.665 4.120 0.003 0.000 0.287 207 V C 0.167 176.157 176.094 -0.173 0.000 1.020 207 V CA -0.187 61.930 62.300 -0.305 0.000 0.850 207 V CB 1.799 33.325 31.823 -0.496 0.000 0.987 207 V HN 0.867 nan 8.190 nan 0.000 0.436 208 S N 6.239 121.834 115.700 -0.175 0.000 2.473 208 S HA 0.741 5.213 4.470 0.003 0.000 0.307 208 S C -0.896 173.603 174.600 -0.168 0.000 1.094 208 S CA -0.628 57.460 58.200 -0.187 0.000 1.070 208 S CB 0.793 63.888 63.200 -0.176 0.000 1.019 208 S HN 0.566 nan 8.310 nan 0.000 0.480 209 L N 4.478 125.582 121.223 -0.198 0.000 2.282 209 L HA 0.549 4.892 4.340 0.003 0.000 0.288 209 L C -0.182 176.562 176.870 -0.209 0.000 1.033 209 L CA -0.532 54.198 54.840 -0.183 0.000 0.807 209 L CB 1.545 43.490 42.059 -0.190 0.000 1.209 209 L HN 0.639 nan 8.230 nan 0.000 0.423 210 Q N 4.713 124.423 119.800 -0.150 0.000 2.330 210 Q HA 0.397 4.739 4.340 0.003 0.000 0.269 210 Q C -2.416 173.562 176.000 -0.038 0.000 1.022 210 Q CA -1.999 53.746 55.803 -0.097 0.000 0.796 210 Q CB 2.530 31.228 28.738 -0.066 0.000 1.271 210 Q HN 0.335 nan 8.270 nan 0.000 0.450 211 P HA -0.087 nan 4.420 nan 0.000 0.267 211 P C -0.099 177.248 177.300 0.079 0.000 1.200 211 P CA 0.153 63.359 63.100 0.177 0.000 0.772 211 P CB 1.139 33.017 31.700 0.296 0.000 0.855 212 V N 1.924 121.869 119.914 0.052 0.000 2.922 212 V HA 0.024 4.146 4.120 0.003 0.000 0.242 212 V C 1.745 177.846 176.094 0.011 0.000 1.094 212 V CA 1.250 63.560 62.300 0.017 0.000 1.106 212 V CB -0.523 31.290 31.823 -0.017 0.000 0.799 212 V HN 0.560 nan 8.190 nan 0.000 0.474 213 N N -0.761 117.939 118.700 0.001 0.000 2.137 213 N HA 0.091 4.833 4.740 0.003 0.000 0.170 213 N C -0.483 175.014 175.510 -0.023 0.000 1.308 213 N CA -0.194 52.847 53.050 -0.015 0.000 1.065 213 N CB 0.213 38.682 38.487 -0.030 0.000 1.282 213 N HN 0.132 nan 8.380 nan 0.000 0.393 214 D N 1.366 121.731 120.400 -0.058 0.000 3.284 214 D HA -0.141 4.501 4.640 0.003 0.000 0.205 214 D C -0.301 175.873 176.300 -0.210 0.000 1.175 214 D CA 0.900 54.815 54.000 -0.142 0.000 0.970 214 D CB -0.267 40.430 40.800 -0.172 0.000 0.803 214 D HN 0.361 nan 8.370 nan 0.000 0.386 215 K N 0.902 121.200 120.400 -0.170 0.000 2.373 215 K HA 0.094 4.416 4.320 0.003 0.000 0.202 215 K C -0.317 176.177 176.600 -0.177 0.000 1.025 215 K CA -0.399 55.854 56.287 -0.056 0.000 1.115 215 K CB 0.701 33.245 32.500 0.073 0.000 0.858 215 K HN 0.182 nan 8.250 nan 0.000 0.525 216 D N 0.555 120.688 120.400 -0.444 0.000 2.233 216 D HA 0.322 4.964 4.640 0.003 0.000 0.240 216 D C -0.691 175.268 176.300 -0.568 0.000 1.074 216 D CA -0.080 53.750 54.000 -0.283 0.000 0.838 216 D CB 0.796 41.519 40.800 -0.128 0.000 1.124 216 D HN -0.132 nan 8.370 nan 0.000 0.475 217 F N 0.469 120.511 119.950 0.154 0.000 2.578 217 F HA 0.255 4.786 4.527 0.007 0.000 0.311 217 F C 0.251 176.142 175.800 0.153 0.000 1.094 217 F CA -1.136 56.960 58.000 0.160 0.000 0.923 217 F CB 1.816 40.910 39.000 0.157 0.000 1.230 217 F HN -0.049 nan 8.300 nan 0.000 0.450 218 Q N 2.995 122.965 119.800 0.283 0.000 2.337 218 Q HA 0.572 4.914 4.340 0.003 0.000 0.255 218 Q C -1.261 174.838 176.000 0.165 0.000 0.997 218 Q CA 0.237 56.152 55.803 0.187 0.000 0.925 218 Q CB 0.518 29.315 28.738 0.099 0.000 1.212 218 Q HN 0.555 nan 8.270 nan 0.000 0.436 219 I N 2.817 123.497 120.570 0.183 0.000 2.378 219 I HA 0.365 4.537 4.170 0.003 0.000 0.291 219 I C -0.253 175.870 176.117 0.010 0.000 0.992 219 I CA -0.802 60.536 61.300 0.064 0.000 1.154 219 I CB 1.829 39.793 38.000 -0.059 0.000 1.315 219 I HN 0.624 nan 8.210 nan 0.000 0.448 220 S N 5.791 121.481 115.700 -0.017 0.000 2.509 220 S HA 0.754 5.226 4.470 0.003 0.000 0.297 220 S C -0.694 173.879 174.600 -0.045 0.000 1.118 220 S CA -0.597 57.583 58.200 -0.033 0.000 1.074 220 S CB 1.982 65.189 63.200 0.012 0.000 1.038 220 S HN 0.329 nan 8.310 nan 0.000 0.498 221 V N 3.788 123.663 119.914 -0.065 0.000 2.398 221 V HA 0.367 4.489 4.120 0.003 0.000 0.282 221 V C -0.233 175.879 176.094 0.030 0.000 1.014 221 V CA -0.435 61.861 62.300 -0.007 0.000 0.838 221 V CB 0.298 32.089 31.823 -0.054 0.000 1.018 221 V HN 1.131 nan 8.190 nan 0.000 0.432 222 D N 2.064 122.532 120.400 0.113 0.000 3.608 222 D HA -0.360 4.282 4.640 0.003 0.000 0.152 222 D C 1.324 177.692 176.300 0.113 0.000 0.971 222 D CA 2.286 56.382 54.000 0.160 0.000 1.072 222 D CB -0.350 40.623 40.800 0.288 0.000 0.507 222 D HN 0.877 nan 8.370 nan 0.000 0.520 223 H N 1.008 120.098 119.070 0.033 0.000 2.462 223 H HA 0.139 4.700 4.556 0.009 0.000 0.292 223 H C 0.968 176.284 175.328 -0.020 0.000 1.049 223 H CA 0.644 56.702 56.048 0.016 0.000 1.334 223 H CB -0.013 29.770 29.762 0.035 0.000 1.404 223 H HN 0.223 nan 8.280 nan 0.000 0.544 224 L N 1.487 122.666 121.223 -0.074 0.000 2.455 224 L HA 0.198 4.540 4.340 0.003 0.000 0.272 224 L C -0.536 176.255 176.870 -0.131 0.000 1.174 224 L CA 0.700 55.472 54.840 -0.113 0.000 0.869 224 L CB 0.576 42.565 42.059 -0.116 0.000 1.130 224 L HN 0.250 nan 8.230 nan 0.000 0.474 225 S N 6.300 121.926 115.700 -0.124 0.000 2.672 225 S HA 0.691 5.163 4.470 0.003 0.000 0.291 225 S C -0.746 173.823 174.600 -0.052 0.000 1.145 225 S CA -0.626 57.526 58.200 -0.081 0.000 1.013 225 S CB 0.897 64.043 63.200 -0.089 0.000 1.017 225 S HN 0.563 nan 8.310 nan 0.000 0.487 226 I N 3.981 124.541 120.570 -0.017 0.000 2.582 226 I HA 0.406 4.578 4.170 0.003 0.000 0.292 226 I C -0.940 175.178 176.117 0.002 0.000 1.066 226 I CA -1.064 60.202 61.300 -0.056 0.000 1.053 226 I CB 2.066 39.975 38.000 -0.152 0.000 1.241 226 I HN 0.488 nan 8.210 nan 0.000 0.421 227 L N 6.713 127.912 121.223 -0.041 0.000 2.325 227 L HA 0.297 4.639 4.340 0.003 0.000 0.284 227 L C -0.514 176.343 176.870 -0.022 0.000 1.089 227 L CA 0.412 55.271 54.840 0.033 0.000 0.836 227 L CB -0.184 41.888 42.059 0.021 0.000 1.184 227 L HN 0.429 nan 8.230 nan 0.000 0.444 228 H N 5.666 124.839 119.070 0.171 0.000 2.467 228 H HA 0.443 5.002 4.556 0.006 0.000 0.326 228 H C -0.394 175.087 175.328 0.255 0.000 1.094 228 H CA -0.645 55.566 56.048 0.272 0.000 1.253 228 H CB 1.224 31.183 29.762 0.329 0.000 1.439 228 H HN 0.567 nan 8.280 nan 0.000 0.479 229 R N 1.013 121.714 120.500 0.335 0.000 2.668 229 R HA 0.085 4.427 4.340 0.003 0.000 0.279 229 R C -0.261 176.224 176.300 0.309 0.000 0.976 229 R CA -0.735 55.501 56.100 0.226 0.000 0.978 229 R CB 0.868 31.232 30.300 0.107 0.000 1.133 229 R HN 0.710 nan 8.270 nan 0.000 0.484 230 D N 0.679 121.207 120.400 0.213 0.000 2.699 230 D HA -0.139 4.503 4.640 0.003 0.000 0.239 230 D C -1.072 175.397 176.300 0.280 0.000 1.136 230 D CA 0.453 54.579 54.000 0.210 0.000 0.668 230 D CB -0.474 40.428 40.800 0.171 0.000 1.060 230 D HN 0.144 nan 8.370 nan 0.000 0.429 231 V N 0.555 120.627 119.914 0.264 0.000 2.555 231 V HA 0.500 4.622 4.120 0.003 0.000 0.286 231 V C 1.721 177.881 176.094 0.110 0.000 1.044 231 V CA 1.048 63.439 62.300 0.151 0.000 1.026 231 V CB 1.037 33.005 31.823 0.240 0.000 0.981 231 V HN 0.467 nan 8.190 nan 0.000 0.480 232 Q N 3.280 123.083 119.800 0.004 0.000 2.396 232 Q HA 0.284 4.626 4.340 0.003 0.000 0.220 232 Q C 0.765 176.730 176.000 -0.059 0.000 0.900 232 Q CA 1.039 56.842 55.803 0.001 0.000 0.925 232 Q CB 0.512 29.252 28.738 0.002 0.000 1.065 232 Q HN 0.854 nan 8.270 nan 0.000 0.535 233 E N -1.259 118.857 120.200 -0.140 0.000 2.378 233 E HA 0.551 4.903 4.350 0.003 0.000 0.283 233 E C -1.874 174.548 176.600 -0.296 0.000 0.979 233 E CA -0.538 55.744 56.400 -0.197 0.000 0.795 233 E CB 1.645 31.249 29.700 -0.160 0.000 1.221 233 E HN 0.349 nan 8.360 nan 0.000 0.428 234 I N 3.382 123.738 120.570 -0.357 0.000 2.406 234 I HA 0.489 4.661 4.170 0.003 0.000 0.290 234 I C -0.235 175.569 176.117 -0.521 0.000 0.999 234 I CA -0.675 60.343 61.300 -0.470 0.000 1.124 234 I CB 1.754 39.433 38.000 -0.535 0.000 1.289 234 I HN 0.286 nan 8.210 nan 0.000 0.441 235 R N 5.776 125.946 120.500 -0.550 0.000 2.480 235 R HA 0.519 4.861 4.340 0.003 0.000 0.306 235 R C -1.978 174.021 176.300 -0.502 0.000 0.958 235 R CA -0.556 55.281 56.100 -0.439 0.000 0.861 235 R CB 1.332 31.481 30.300 -0.252 0.000 1.171 235 R HN 0.445 nan 8.270 nan 0.000 0.445 236 Y N 2.445 122.656 120.300 -0.149 0.000 2.393 236 Y HA 0.361 4.912 4.550 0.001 0.000 0.341 236 Y C -0.107 175.710 175.900 -0.138 0.000 0.988 236 Y CA -0.650 57.368 58.100 -0.137 0.000 1.078 236 Y CB 1.922 40.279 38.460 -0.173 0.000 1.203 236 Y HN 0.591 nan 8.280 nan 0.000 0.453 237 E N -0.192 120.059 120.200 0.085 0.000 2.390 237 E HA 0.470 4.822 4.350 0.003 0.000 0.280 237 E C -1.887 174.725 176.600 0.020 0.000 0.992 237 E CA -1.093 55.320 56.400 0.021 0.000 0.790 237 E CB 1.714 31.416 29.700 0.004 0.000 1.248 237 E HN 0.249 nan 8.360 nan 0.000 0.447 238 V N 1.841 121.747 119.914 -0.013 0.000 2.540 238 V HA 0.019 4.141 4.120 0.003 0.000 0.297 238 V C 0.745 176.821 176.094 -0.030 0.000 1.024 238 V CA 0.266 62.548 62.300 -0.030 0.000 1.105 238 V CB 0.920 32.703 31.823 -0.067 0.000 0.938 238 V HN 0.719 nan 8.190 nan 0.000 0.482 239 S N 4.128 119.828 115.700 -0.001 0.000 2.573 239 S HA 0.310 4.782 4.470 0.003 0.000 0.277 239 S C 1.360 175.958 174.600 -0.005 0.000 1.346 239 S CA 0.000 58.207 58.200 0.012 0.000 1.034 239 S CB 1.185 64.408 63.200 0.040 0.000 0.879 239 S HN 0.986 nan 8.310 nan 0.000 0.528 240 A N 4.145 126.970 122.820 0.009 0.000 2.066 240 A HA 0.144 4.466 4.320 0.003 0.000 0.218 240 A C 0.867 178.468 177.584 0.029 0.000 1.157 240 A CA 0.782 52.830 52.037 0.018 0.000 0.670 240 A CB -0.223 18.798 19.000 0.035 0.000 0.804 240 A HN 0.797 nan 8.150 nan 0.000 0.453 241 K N 0.342 120.760 120.400 0.031 0.000 2.154 241 K HA 0.472 4.794 4.320 0.003 0.000 0.264 241 K C -0.531 176.077 176.600 0.013 0.000 1.008 241 K CA 0.057 56.364 56.287 0.033 0.000 0.937 241 K CB 0.830 33.355 32.500 0.042 0.000 1.002 241 K HN 0.172 nan 8.250 nan 0.000 0.469 242 K N 1.397 121.773 120.400 -0.040 0.000 2.435 242 K HA 0.385 4.708 4.320 0.003 0.000 0.251 242 K C -0.945 175.486 176.600 -0.282 0.000 0.954 242 K CA -0.819 55.393 56.287 -0.126 0.000 0.820 242 K CB 2.210 34.632 32.500 -0.131 0.000 1.292 242 K HN 0.475 nan 8.250 nan 0.000 0.436 243 I N 2.752 123.187 120.570 -0.224 0.000 2.428 243 I HA 0.161 4.333 4.170 0.003 0.000 0.289 243 I C -0.628 175.222 176.117 -0.444 0.000 1.019 243 I CA -0.425 60.696 61.300 -0.298 0.000 1.351 243 I CB 0.439 38.209 38.000 -0.382 0.000 1.412 243 I HN 0.537 nan 8.210 nan 0.000 0.513 244 H N 7.514 126.553 119.070 -0.051 0.000 2.476 244 H HA 0.334 4.893 4.556 0.004 0.000 0.328 244 H C -1.159 174.096 175.328 -0.122 0.000 1.073 244 H CA -0.288 55.744 56.048 -0.026 0.000 1.229 244 H CB 1.124 30.909 29.762 0.039 0.000 1.432 244 H HN 0.399 nan 8.280 nan 0.000 0.477 245 F N 0.755 120.820 119.950 0.192 0.000 2.450 245 F HA 0.470 4.998 4.527 0.003 0.000 0.332 245 F C 0.644 176.526 175.800 0.137 0.000 1.093 245 F CA -0.930 57.174 58.000 0.174 0.000 1.003 245 F CB 1.376 40.396 39.000 0.033 0.000 1.151 245 F HN 0.523 nan 8.300 nan 0.000 0.474 246 A N 4.638 127.627 122.820 0.282 0.000 2.276 246 A HA 0.773 5.095 4.320 0.003 0.000 0.300 246 A C -0.235 177.448 177.584 0.165 0.000 1.235 246 A CA -0.620 51.425 52.037 0.013 0.000 0.867 246 A CB 0.233 18.951 19.000 -0.470 0.000 1.137 246 A HN 0.749 nan 8.150 nan 0.000 0.527 247 R N 1.778 122.329 120.500 0.084 0.000 2.698 247 R HA 0.783 5.125 4.340 0.003 0.000 0.275 247 R C -0.886 175.475 176.300 0.102 0.000 1.001 247 R CA -0.576 55.677 56.100 0.255 0.000 0.896 247 R CB 1.333 31.780 30.300 0.245 0.000 1.218 247 R HN 0.895 nan 8.270 nan 0.000 0.462 248 F N -0.246 119.876 119.950 0.287 0.000 2.068 248 F HA -0.172 4.356 4.527 0.003 0.000 0.650 248 F C -0.240 175.696 175.800 0.226 0.000 1.185 248 F CA -0.063 58.131 58.000 0.324 0.000 1.539 248 F CB -0.172 39.125 39.000 0.494 0.000 2.342 248 F HN 0.589 nan 8.300 nan 0.000 0.239 249 R N 0.547 121.249 120.500 0.337 0.000 2.712 249 R HA 0.549 4.891 4.340 0.003 0.000 0.272 249 R C -1.205 175.173 176.300 0.131 0.000 1.032 249 R CA -0.386 55.813 56.100 0.164 0.000 0.874 249 R CB 1.735 32.064 30.300 0.049 0.000 1.256 249 R HN 0.004 nan 8.270 nan 0.000 0.468 250 S N 0.903 116.664 115.700 0.103 0.000 2.498 250 S HA 0.348 4.820 4.470 0.003 0.000 0.281 250 S C -0.968 173.733 174.600 0.168 0.000 1.265 250 S CA -0.264 58.011 58.200 0.124 0.000 1.071 250 S CB -0.103 63.157 63.200 0.100 0.000 0.894 250 S HN 0.407 nan 8.310 nan 0.000 0.491 251 F N 7.743 127.680 119.950 -0.021 0.000 2.971 251 F HA 0.452 4.981 4.527 0.003 0.000 0.373 251 F C -2.769 173.020 175.800 -0.018 0.000 1.288 251 F CA -2.579 55.385 58.000 -0.060 0.000 1.204 251 F CB 0.664 39.583 39.000 -0.135 0.000 1.852 251 F HN 0.380 nan 8.300 nan 0.000 0.624 252 P HA 0.018 nan 4.420 nan 0.000 0.267 252 P C 1.120 178.361 177.300 -0.098 0.000 1.200 252 P CA 0.167 63.309 63.100 0.070 0.000 0.772 252 P CB 0.532 32.328 31.700 0.160 0.000 0.855 253 F N 1.924 121.721 119.950 -0.254 0.000 2.087 253 F HA -0.209 4.319 4.527 0.003 0.000 0.299 253 F C 1.606 177.220 175.800 -0.312 0.000 1.100 253 F CA 1.550 59.289 58.000 -0.436 0.000 1.226 253 F CB -0.601 37.966 39.000 -0.722 0.000 0.983 253 F HN 0.383 nan 8.300 nan 0.000 0.479 254 W N 0.101 121.449 121.300 0.080 0.000 2.402 254 W HA -0.082 4.580 4.660 0.003 0.000 0.286 254 W C 2.744 179.229 176.519 -0.056 0.000 1.221 254 W CA 0.877 58.221 57.345 -0.001 0.000 1.257 254 W CB -0.471 29.057 29.460 0.113 0.000 1.120 254 W HN -0.124 nan 8.180 nan 0.000 0.551 255 R N 0.988 121.569 120.500 0.135 0.000 2.075 255 R HA -0.113 4.229 4.340 0.003 0.000 0.232 255 R C 2.239 178.539 176.300 0.001 0.000 1.126 255 R CA 1.258 57.430 56.100 0.120 0.000 0.963 255 R CB -0.332 30.088 30.300 0.200 0.000 0.858 255 R HN 0.137 nan 8.270 nan 0.000 0.435 256 R N -0.142 120.101 120.500 -0.428 0.000 2.091 256 R HA -0.112 4.231 4.340 0.003 0.000 0.238 256 R C 2.217 178.168 176.300 -0.581 0.000 1.136 256 R CA 1.637 57.267 56.100 -0.784 0.000 0.959 256 R CB -0.175 29.422 30.300 -1.171 0.000 0.856 256 R HN 0.093 nan 8.270 nan 0.000 0.437 257 V N 0.409 120.119 119.914 -0.340 0.000 2.295 257 V HA -0.292 3.830 4.120 0.003 0.000 0.246 257 V C 2.411 178.624 176.094 0.199 0.000 1.049 257 V CA 2.068 64.421 62.300 0.089 0.000 1.024 257 V CB -0.819 31.064 31.823 0.100 0.000 0.648 257 V HN 0.512 nan 8.190 nan 0.000 0.447 258 H N 0.584 119.696 119.070 0.069 0.000 2.290 258 H HA -0.202 4.357 4.556 0.004 0.000 0.298 258 H C 2.061 177.401 175.328 0.020 0.000 1.087 258 H CA 2.273 58.366 56.048 0.076 0.000 1.291 258 H CB -0.180 29.623 29.762 0.068 0.000 1.369 258 H HN 0.392 nan 8.280 nan 0.000 0.492 259 D N -0.223 120.217 120.400 0.065 0.000 2.178 259 D HA -0.085 4.557 4.640 0.003 0.000 0.201 259 D C 2.260 178.433 176.300 -0.211 0.000 0.980 259 D CA 1.033 55.014 54.000 -0.032 0.000 0.842 259 D CB -0.138 40.693 40.800 0.051 0.000 0.948 259 D HN 0.260 nan 8.370 nan 0.000 0.472 260 S N -1.221 114.282 115.700 -0.327 0.000 2.458 260 S HA 0.101 4.573 4.470 0.003 0.000 0.223 260 S C 1.214 175.426 174.600 -0.646 0.000 1.019 260 S CA 0.237 58.105 58.200 -0.552 0.000 0.937 260 S CB 0.229 62.940 63.200 -0.816 0.000 0.788 260 S HN 0.218 nan 8.310 nan 0.000 0.511 261 F N -0.631 119.266 119.950 -0.088 0.000 2.747 261 F HA 0.379 4.907 4.527 0.002 0.000 0.305 261 F C 1.509 177.237 175.800 -0.121 0.000 1.065 261 F CA -0.155 57.805 58.000 -0.065 0.000 1.230 261 F CB 0.278 39.271 39.000 -0.013 0.000 1.027 261 F HN 0.092 nan 8.300 nan 0.000 0.607 262 I N 0.494 121.015 120.570 -0.082 0.000 2.726 262 I HA 0.258 4.430 4.170 0.003 0.000 0.243 262 I C 0.740 176.711 176.117 -0.244 0.000 1.082 262 I CA 1.303 62.482 61.300 -0.202 0.000 1.447 262 I CB -0.884 36.894 38.000 -0.370 0.000 1.250 262 I HN 0.030 nan 8.210 nan 0.000 0.453 263 E N 0.364 120.327 120.200 -0.393 0.000 2.393 263 E HA 0.532 4.884 4.350 0.003 0.000 0.282 263 E C -1.748 174.779 176.600 -0.122 0.000 1.096 263 E CA -0.650 55.635 56.400 -0.192 0.000 0.866 263 E CB 1.947 31.596 29.700 -0.086 0.000 1.232 263 E HN 0.182 nan 8.360 nan 0.000 0.431 264 D N 0.000 120.374 120.400 -0.044 0.000 6.856 264 D HA 0.000 4.642 4.640 0.003 0.000 0.175 264 D CA 0.000 54.001 54.000 0.002 0.000 0.868 264 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683