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 1uf3_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRTVRYILAT SNPXGDLEAL EKFVKLAPDT GADAIALIGN LXPKAAKSRD DATA SEQUENCE YAAFFRILSE AHLPTAYVPG PQDAPIWEYL REAANVELVH PEXRNVHETF DATA SEQUENCE TFWRGPYLVA GVGGEIADEG EPEEHEALRY PAWVAEYRLK ALWELKDYPK DATA SEQUENCE IFLFHTXPYH KGLNEQGSHE VAHLIKTHNP LLVLVAGKGQ KHEXLGASWV DATA SEQUENCE VVPGDLSEGE YSLLDLRARK LETGNVR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.326 176.300 0.043 0.000 0.893 2 R CA 0.000 56.123 56.100 0.038 0.000 0.921 2 R CB 0.000 30.333 30.300 0.054 0.000 0.687 3 R N -0.512 120.015 120.500 0.046 0.000 2.148 3 R HA 0.101 4.431 4.340 -0.016 0.000 0.223 3 R C 0.032 176.381 176.300 0.080 0.000 1.088 3 R CA 0.947 57.078 56.100 0.052 0.000 0.985 3 R CB 0.201 30.524 30.300 0.038 0.000 0.880 3 R HN 0.260 nan 8.270 nan 0.000 0.451 4 T N 1.368 115.978 114.554 0.094 0.000 2.812 4 T HA 0.325 4.665 4.350 -0.016 0.000 0.282 4 T C -0.785 174.010 174.700 0.158 0.000 0.990 4 T CA -0.654 61.543 62.100 0.161 0.000 0.960 4 T CB 2.391 71.344 68.868 0.142 0.000 0.948 4 T HN -0.087 nan 8.240 nan 0.000 0.438 5 V N 4.375 124.424 119.914 0.227 0.000 2.599 5 V HA 0.161 4.271 4.120 -0.016 0.000 0.300 5 V C 1.358 177.447 176.094 -0.008 0.000 1.034 5 V CA 0.709 63.051 62.300 0.071 0.000 1.115 5 V CB 0.797 32.643 31.823 0.038 0.000 0.934 5 V HN 0.819 nan 8.190 nan 0.000 0.485 6 R N 3.378 123.810 120.500 -0.113 0.000 2.444 6 R HA 0.196 4.526 4.340 -0.016 0.000 0.201 6 R C -0.414 175.592 176.300 -0.490 0.000 0.861 6 R CA -0.094 55.804 56.100 -0.335 0.000 1.034 6 R CB 0.528 30.513 30.300 -0.524 0.000 1.347 6 R HN 0.628 nan 8.270 nan 0.000 0.659 7 Y N 1.066 121.367 120.300 0.001 0.000 2.331 7 Y HA 0.467 5.008 4.550 -0.016 0.000 0.338 7 Y C -0.398 175.494 175.900 -0.013 0.000 0.976 7 Y CA -0.780 57.326 58.100 0.010 0.000 1.137 7 Y CB 1.537 39.996 38.460 -0.002 0.000 1.172 7 Y HN -0.048 nan 8.280 nan 0.000 0.478 8 I N 5.065 125.726 120.570 0.152 0.000 2.389 8 I HA 0.208 4.368 4.170 -0.016 0.000 0.288 8 I C -1.015 175.185 176.117 0.139 0.000 0.999 8 I CA -0.942 60.425 61.300 0.112 0.000 1.129 8 I CB 1.563 39.663 38.000 0.166 0.000 1.288 8 I HN 0.394 nan 8.210 nan 0.000 0.444 9 L N 7.450 128.725 121.223 0.086 0.000 2.313 9 L HA 0.736 5.066 4.340 -0.016 0.000 0.282 9 L C -0.093 176.929 176.870 0.254 0.000 1.092 9 L CA 0.350 55.245 54.840 0.093 0.000 0.831 9 L CB 0.565 42.534 42.059 -0.151 0.000 1.159 9 L HN 0.716 nan 8.230 nan 0.000 0.442 10 A N 3.526 126.550 122.820 0.339 0.000 2.498 10 A HA 0.876 5.186 4.320 -0.016 0.000 0.298 10 A C -0.482 177.290 177.584 0.313 0.000 1.075 10 A CA -0.202 52.036 52.037 0.336 0.000 0.714 10 A CB 1.886 21.005 19.000 0.197 0.000 1.299 10 A HN 0.707 nan 8.150 nan 0.000 0.407 11 T N -0.605 114.042 114.554 0.155 0.000 2.718 11 T HA 0.735 5.075 4.350 -0.016 0.000 0.306 11 T C -1.025 173.660 174.700 -0.027 0.000 1.485 11 T CA 0.348 62.449 62.100 0.003 0.000 0.997 11 T CB 1.261 69.974 68.868 -0.259 0.000 1.504 11 T HN 2.171 nan 8.240 nan 0.000 0.497 12 S N 1.341 117.013 115.700 -0.046 0.000 2.638 12 S HA 0.619 5.079 4.470 -0.016 0.000 0.274 12 S C -0.338 174.245 174.600 -0.028 0.000 1.157 12 S CA -0.440 57.748 58.200 -0.021 0.000 0.826 12 S CB 1.291 64.477 63.200 -0.024 0.000 1.139 12 S HN 1.172 nan 8.310 nan 0.000 0.474 13 N N 1.477 120.177 118.700 0.001 0.000 2.686 13 N HA -0.095 4.635 4.740 -0.016 0.000 0.261 13 N C -2.248 173.248 175.510 -0.024 0.000 1.001 13 N CA 0.980 54.030 53.050 0.000 0.000 0.764 13 N CB -0.600 37.898 38.487 0.018 0.000 0.898 13 N HN 0.610 nan 8.380 nan 0.000 0.544 17 D N 2.068 122.464 120.400 -0.005 0.000 2.489 17 D HA 0.189 4.820 4.640 -0.016 0.000 0.237 17 D C 1.903 178.200 176.300 -0.004 0.000 1.212 17 D CA -0.275 53.720 54.000 -0.008 0.000 1.058 17 D CB -0.060 40.734 40.800 -0.011 0.000 1.098 17 D HN 0.229 nan 8.370 nan 0.000 0.509 18 L N 1.796 123.011 121.223 -0.013 0.000 2.265 18 L HA -0.122 4.208 4.340 -0.016 0.000 0.215 18 L C 2.186 179.028 176.870 -0.046 0.000 1.117 18 L CA 0.841 55.656 54.840 -0.041 0.000 0.782 18 L CB -0.190 41.844 42.059 -0.041 0.000 0.914 18 L HN 0.436 nan 8.230 nan 0.000 0.441 19 E N 0.727 120.911 120.200 -0.027 0.000 2.046 19 E HA -0.195 4.146 4.350 -0.016 0.000 0.190 19 E C 2.274 178.868 176.600 -0.009 0.000 0.982 19 E CA 1.091 57.480 56.400 -0.019 0.000 0.800 19 E CB 0.051 29.745 29.700 -0.011 0.000 0.756 19 E HN 0.413 nan 8.360 nan 0.000 0.449 20 A N 1.792 124.610 122.820 -0.003 0.000 1.930 20 A HA -0.131 4.179 4.320 -0.016 0.000 0.217 20 A C 2.188 179.786 177.584 0.023 0.000 1.175 20 A CA 0.845 52.893 52.037 0.019 0.000 0.627 20 A CB -0.580 18.427 19.000 0.011 0.000 0.815 20 A HN 0.413 nan 8.150 nan 0.000 0.443 21 L N 0.334 121.539 121.223 -0.029 0.000 2.017 21 L HA -0.167 4.163 4.340 -0.016 0.000 0.208 21 L C 2.229 179.092 176.870 -0.012 0.000 1.073 21 L CA 2.394 57.195 54.840 -0.065 0.000 0.745 21 L CB -1.245 40.678 42.059 -0.226 0.000 0.894 21 L HN 0.541 nan 8.230 nan 0.000 0.432 22 E N -0.263 119.910 120.200 -0.046 0.000 2.118 22 E HA -0.262 4.079 4.350 -0.016 0.000 0.195 22 E C 2.060 178.647 176.600 -0.022 0.000 0.992 22 E CA 1.303 57.674 56.400 -0.048 0.000 0.804 22 E CB -0.019 29.651 29.700 -0.049 0.000 0.741 22 E HN 0.541 nan 8.360 nan 0.000 0.458 23 K N 0.131 120.539 120.400 0.013 0.000 2.097 23 K HA -0.115 4.195 4.320 -0.016 0.000 0.205 23 K C 1.963 178.579 176.600 0.028 0.000 1.050 23 K CA 0.856 57.156 56.287 0.022 0.000 0.938 23 K CB -0.199 32.332 32.500 0.052 0.000 0.718 23 K HN 0.043 nan 8.250 nan 0.000 0.442 24 F N 1.651 121.535 119.950 -0.111 0.000 2.075 24 F HA -0.240 4.279 4.527 -0.014 0.000 0.297 24 F C 1.931 177.612 175.800 -0.198 0.000 1.113 24 F CA 1.270 59.163 58.000 -0.178 0.000 1.218 24 F CB -0.428 38.494 39.000 -0.131 0.000 0.984 24 F HN -0.291 nan 8.300 nan 0.000 0.472 25 V N 1.028 120.875 119.914 -0.111 0.000 2.295 25 V HA -0.288 3.823 4.120 -0.016 0.000 0.246 25 V C 2.608 178.568 176.094 -0.223 0.000 1.049 25 V CA 2.179 64.343 62.300 -0.227 0.000 1.024 25 V CB -0.805 30.929 31.823 -0.147 0.000 0.648 25 V HN 0.281 nan 8.190 nan 0.000 0.447 26 K N 0.384 120.694 120.400 -0.149 0.000 2.152 26 K HA -0.157 4.154 4.320 -0.016 0.000 0.206 26 K C 2.080 178.594 176.600 -0.142 0.000 1.048 26 K CA 1.632 57.846 56.287 -0.122 0.000 0.933 26 K CB -0.358 32.096 32.500 -0.077 0.000 0.721 26 K HN 0.556 nan 8.250 nan 0.000 0.447 27 L N -0.297 120.813 121.223 -0.188 0.000 2.341 27 L HA 0.029 4.359 4.340 -0.016 0.000 0.214 27 L C 2.195 178.896 176.870 -0.281 0.000 1.115 27 L CA 1.188 55.901 54.840 -0.211 0.000 0.820 27 L CB -0.355 41.566 42.059 -0.229 0.000 0.944 27 L HN 0.074 nan 8.230 nan 0.000 0.452 28 A N 1.494 124.092 122.820 -0.370 0.000 1.873 28 A HA -0.164 4.146 4.320 -0.016 0.000 0.218 28 A C 0.010 177.457 177.584 -0.229 0.000 1.193 28 A CA 2.069 53.883 52.037 -0.370 0.000 0.629 28 A CB -2.019 16.739 19.000 -0.403 0.000 0.826 28 A HN 0.445 nan 8.150 nan 0.000 0.447 29 P HA -0.157 nan 4.420 nan 0.000 0.216 29 P C 0.625 177.860 177.300 -0.108 0.000 1.150 29 P CA 1.540 64.570 63.100 -0.116 0.000 0.843 29 P CB -0.162 31.486 31.700 -0.086 0.000 0.787 30 D N -1.438 118.894 120.400 -0.113 0.000 2.224 30 D HA -0.092 4.538 4.640 -0.016 0.000 0.205 30 D C 1.800 178.039 176.300 -0.103 0.000 0.965 30 D CA 1.775 55.720 54.000 -0.093 0.000 0.852 30 D CB -0.512 40.242 40.800 -0.077 0.000 0.947 30 D HN 0.332 nan 8.370 nan 0.000 0.494 31 T N -1.972 112.504 114.554 -0.129 0.000 2.951 31 T HA 0.128 4.469 4.350 -0.016 0.000 0.268 31 T C 1.738 176.344 174.700 -0.157 0.000 1.073 31 T CA 0.998 63.024 62.100 -0.124 0.000 1.134 31 T CB -0.047 68.740 68.868 -0.136 0.000 0.884 31 T HN 0.213 nan 8.240 nan 0.000 0.479 32 G N 1.488 110.201 108.800 -0.146 0.000 2.182 32 G HA2 0.050 4.001 3.960 -0.016 0.000 0.248 32 G HA3 0.050 4.001 3.960 -0.016 0.000 0.248 32 G C 0.146 174.978 174.900 -0.113 0.000 1.042 32 G CA -0.073 44.936 45.100 -0.152 0.000 0.775 32 G HN 1.167 nan 8.290 nan 0.000 0.501 33 A N -0.458 122.311 122.820 -0.085 0.000 2.425 33 A HA 0.592 4.902 4.320 -0.016 0.000 0.249 33 A C 1.137 178.701 177.584 -0.034 0.000 1.084 33 A CA 0.535 52.556 52.037 -0.027 0.000 0.781 33 A CB 0.435 19.381 19.000 -0.090 0.000 1.019 33 A HN 0.222 nan 8.150 nan 0.000 0.490 34 D N 0.294 120.686 120.400 -0.013 0.000 2.327 34 D HA 0.354 4.984 4.640 -0.016 0.000 0.205 34 D C 0.609 176.759 176.300 -0.249 0.000 0.989 34 D CA 1.631 55.580 54.000 -0.086 0.000 0.873 34 D CB 0.454 41.224 40.800 -0.051 0.000 0.955 34 D HN 0.744 nan 8.370 nan 0.000 0.515 35 A N -0.106 122.534 122.820 -0.300 0.000 2.586 35 A HA 0.652 4.963 4.320 -0.016 0.000 0.290 35 A C -1.659 175.777 177.584 -0.246 0.000 1.086 35 A CA -0.606 51.125 52.037 -0.509 0.000 0.665 35 A CB 1.037 19.237 19.000 -1.334 0.000 1.279 35 A HN -0.010 nan 8.150 nan 0.000 0.423 36 I N 0.313 120.814 120.570 -0.115 0.000 2.545 36 I HA 0.638 4.798 4.170 -0.016 0.000 0.292 36 I C 0.120 176.461 176.117 0.373 0.000 1.040 36 I CA -0.628 60.756 61.300 0.141 0.000 1.068 36 I CB 2.165 40.251 38.000 0.143 0.000 1.251 36 I HN 0.854 nan 8.210 nan 0.000 0.424 37 A N 7.267 130.325 122.820 0.396 0.000 2.319 37 A HA 0.803 5.113 4.320 -0.016 0.000 0.310 37 A C -1.366 176.406 177.584 0.313 0.000 1.152 37 A CA -0.439 51.825 52.037 0.378 0.000 0.783 37 A CB 1.317 20.500 19.000 0.306 0.000 1.184 37 A HN 0.716 nan 8.150 nan 0.000 0.474 38 L N 3.851 125.272 121.223 0.330 0.000 2.381 38 L HA 0.721 5.051 4.340 -0.016 0.000 0.274 38 L C -1.369 175.647 176.870 0.243 0.000 0.988 38 L CA -0.658 54.344 54.840 0.269 0.000 0.824 38 L CB 1.276 43.526 42.059 0.318 0.000 1.263 38 L HN 0.667 nan 8.230 nan 0.000 0.410 39 I N 4.286 124.943 120.570 0.145 0.000 2.412 39 I HA 0.436 4.596 4.170 -0.016 0.000 0.296 39 I C 1.138 177.316 176.117 0.102 0.000 0.987 39 I CA -0.535 60.838 61.300 0.121 0.000 1.180 39 I CB 1.755 39.799 38.000 0.073 0.000 1.340 39 I HN 0.716 nan 8.210 nan 0.000 0.455 40 G N 4.741 113.598 108.800 0.094 0.000 2.593 40 G HA2 0.002 3.953 3.960 -0.016 0.000 0.279 40 G HA3 0.002 3.953 3.960 -0.016 0.000 0.279 40 G C 0.087 175.062 174.900 0.126 0.000 1.329 40 G CA -0.514 44.602 45.100 0.026 0.000 1.036 40 G HN 0.669 nan 8.290 nan 0.000 0.555 41 N N -0.748 117.974 118.700 0.036 0.000 2.492 41 N HA 0.143 4.874 4.740 -0.016 0.000 0.260 41 N C 0.090 175.497 175.510 -0.172 0.000 1.215 41 N CA -0.228 52.754 53.050 -0.113 0.000 0.923 41 N CB 1.267 39.675 38.487 -0.132 0.000 1.092 41 N HN 0.096 nan 8.380 nan 0.000 0.448 45 K N 0.562 120.922 120.400 -0.067 0.000 2.160 45 K HA -0.156 4.155 4.320 -0.016 0.000 0.206 45 K C 1.401 177.991 176.600 -0.017 0.000 1.047 45 K CA 1.951 58.213 56.287 -0.041 0.000 0.930 45 K CB -0.424 32.049 32.500 -0.045 0.000 0.720 45 K HN 0.503 nan 8.250 nan 0.000 0.450 46 A N 0.905 123.708 122.820 -0.028 0.000 2.066 46 A HA 0.159 4.470 4.320 -0.016 0.000 0.218 46 A C 1.063 178.640 177.584 -0.012 0.000 1.157 46 A CA 0.857 52.885 52.037 -0.015 0.000 0.670 46 A CB -0.472 18.515 19.000 -0.022 0.000 0.804 46 A HN 0.465 nan 8.150 nan 0.000 0.453 47 A N -0.037 122.758 122.820 -0.042 0.000 2.492 47 A HA 0.426 4.737 4.320 -0.016 0.000 0.236 47 A C 0.559 178.169 177.584 0.043 0.000 1.078 47 A CA 0.332 52.331 52.037 -0.063 0.000 0.773 47 A CB 0.189 19.054 19.000 -0.226 0.000 1.023 47 A HN 0.502 nan 8.150 nan 0.000 0.504 48 K N 0.098 120.536 120.400 0.062 0.000 2.208 48 K HA 0.433 4.743 4.320 -0.016 0.000 0.241 48 K C 1.413 178.165 176.600 0.252 0.000 1.087 48 K CA -0.403 55.977 56.287 0.156 0.000 0.883 48 K CB 1.331 33.888 32.500 0.095 0.000 1.360 48 K HN 0.602 nan 8.250 nan 0.000 0.496 49 S N 1.430 117.269 115.700 0.232 0.000 2.389 49 S HA -0.267 4.194 4.470 -0.016 0.000 0.229 49 S C 1.808 176.537 174.600 0.215 0.000 1.048 49 S CA 2.265 60.611 58.200 0.244 0.000 1.117 49 S CB -0.556 62.734 63.200 0.150 0.000 1.020 49 S HN 0.630 nan 8.310 nan 0.000 0.430 50 R N 1.683 122.261 120.500 0.130 0.000 2.154 50 R HA -0.181 4.150 4.340 -0.016 0.000 0.248 50 R C 1.256 177.596 176.300 0.066 0.000 1.155 50 R CA 2.007 58.162 56.100 0.092 0.000 0.979 50 R CB -0.873 29.462 30.300 0.059 0.000 0.869 50 R HN 0.387 nan 8.270 nan 0.000 0.452 51 D N 0.226 120.641 120.400 0.026 0.000 2.144 51 D HA -0.140 4.490 4.640 -0.016 0.000 0.200 51 D C 1.806 178.012 176.300 -0.157 0.000 0.978 51 D CA 1.298 55.242 54.000 -0.093 0.000 0.833 51 D CB -0.284 40.397 40.800 -0.198 0.000 0.961 51 D HN 0.350 nan 8.370 nan 0.000 0.470 52 Y N 1.606 121.872 120.300 -0.057 0.000 2.242 52 Y HA -0.093 4.445 4.550 -0.020 0.000 0.291 52 Y C 2.603 178.476 175.900 -0.045 0.000 1.137 52 Y CA 0.910 58.911 58.100 -0.165 0.000 1.181 52 Y CB -0.303 38.115 38.460 -0.071 0.000 0.989 52 Y HN -0.076 nan 8.280 nan 0.000 0.527 53 A N 0.140 123.099 122.820 0.232 0.000 1.877 53 A HA -0.168 4.142 4.320 -0.016 0.000 0.216 53 A C 2.421 180.107 177.584 0.170 0.000 1.186 53 A CA 1.853 54.038 52.037 0.246 0.000 0.620 53 A CB -1.227 17.881 19.000 0.179 0.000 0.822 53 A HN 0.399 nan 8.150 nan 0.000 0.443 54 A N -1.419 121.454 122.820 0.088 0.000 1.930 54 A HA -0.015 4.295 4.320 -0.016 0.000 0.217 54 A C 2.049 179.643 177.584 0.018 0.000 1.175 54 A CA 1.500 53.563 52.037 0.044 0.000 0.627 54 A CB -0.682 18.326 19.000 0.013 0.000 0.815 54 A HN 0.660 nan 8.150 nan 0.000 0.443 55 F N -0.401 119.439 119.950 -0.184 0.000 2.075 55 F HA -0.153 4.367 4.527 -0.011 0.000 0.297 55 F C 1.987 177.667 175.800 -0.200 0.000 1.113 55 F CA 1.874 59.706 58.000 -0.280 0.000 1.218 55 F CB -0.336 38.353 39.000 -0.517 0.000 0.984 55 F HN 0.250 nan 8.300 nan 0.000 0.472 56 F N 0.023 120.090 119.950 0.195 0.000 2.171 56 F HA -0.169 4.348 4.527 -0.017 0.000 0.300 56 F C 2.626 178.398 175.800 -0.046 0.000 1.090 56 F CA 1.035 59.075 58.000 0.066 0.000 1.293 56 F CB -0.435 38.637 39.000 0.119 0.000 1.013 56 F HN -0.110 nan 8.300 nan 0.000 0.486 57 R N 1.159 121.751 120.500 0.153 0.000 2.073 57 R HA -0.164 4.166 4.340 -0.016 0.000 0.234 57 R C 2.014 178.278 176.300 -0.060 0.000 1.134 57 R CA 1.665 57.797 56.100 0.053 0.000 0.952 57 R CB -0.541 29.795 30.300 0.061 0.000 0.850 57 R HN 0.273 nan 8.270 nan 0.000 0.433 58 I N 0.209 120.711 120.570 -0.112 0.000 2.202 58 I HA -0.269 3.891 4.170 -0.016 0.000 0.242 58 I C 2.344 178.333 176.117 -0.214 0.000 1.091 58 I CA 1.024 62.220 61.300 -0.173 0.000 1.368 58 I CB -0.298 37.573 38.000 -0.215 0.000 1.058 58 I HN 0.277 nan 8.210 nan 0.000 0.410 59 L N 0.710 121.777 121.223 -0.259 0.000 2.079 59 L HA -0.229 4.102 4.340 -0.016 0.000 0.210 59 L C 2.757 179.541 176.870 -0.144 0.000 1.081 59 L CA 2.032 56.759 54.840 -0.188 0.000 0.752 59 L CB -0.311 41.659 42.059 -0.147 0.000 0.896 59 L HN 0.409 nan 8.230 nan 0.000 0.433 60 S N -1.182 114.412 115.700 -0.176 0.000 2.507 60 S HA -0.172 4.289 4.470 -0.016 0.000 0.235 60 S C 1.386 175.690 174.600 -0.493 0.000 0.988 60 S CA 0.870 58.865 58.200 -0.342 0.000 0.944 60 S CB -0.334 62.516 63.200 -0.583 0.000 0.762 60 S HN 0.563 nan 8.310 nan 0.000 0.526 61 E N 0.861 120.793 120.200 -0.448 0.000 2.511 61 E HA 0.200 4.541 4.350 -0.016 0.000 0.196 61 E C 1.978 178.114 176.600 -0.773 0.000 1.066 61 E CA 0.452 56.452 56.400 -0.668 0.000 0.871 61 E CB -0.162 29.337 29.700 -0.334 0.000 0.863 61 E HN 0.755 nan 8.360 nan 0.000 0.520 62 A N 0.974 123.508 122.820 -0.475 0.000 2.066 62 A HA -0.132 4.179 4.320 -0.016 0.000 0.218 62 A C 0.252 177.715 177.584 -0.203 0.000 1.157 62 A CA 0.476 52.332 52.037 -0.303 0.000 0.670 62 A CB -0.291 18.588 19.000 -0.201 0.000 0.804 62 A HN 0.339 nan 8.150 nan 0.000 0.453 63 H N -1.773 117.255 119.070 -0.071 0.000 2.692 63 H HA -0.127 4.419 4.556 -0.016 0.000 0.316 63 H C -0.543 174.757 175.328 -0.047 0.000 1.176 63 H CA 1.160 57.184 56.048 -0.041 0.000 1.142 63 H CB -2.138 27.607 29.762 -0.029 0.000 1.475 63 H HN 0.469 nan 8.280 nan 0.000 0.423 64 L N -0.326 120.913 121.223 0.027 0.000 2.393 64 L HA 0.430 4.760 4.340 -0.016 0.000 0.260 64 L C -2.083 174.764 176.870 -0.039 0.000 1.002 64 L CA -1.997 52.821 54.840 -0.037 0.000 0.818 64 L CB 2.409 44.411 42.059 -0.094 0.000 1.369 64 L HN -0.172 nan 8.230 nan 0.000 0.412 65 P HA 0.088 nan 4.420 nan 0.000 0.263 65 P C -1.187 176.083 177.300 -0.049 0.000 1.195 65 P CA 0.287 63.314 63.100 -0.122 0.000 0.762 65 P CB 0.509 31.960 31.700 -0.415 0.000 0.799 66 T N 2.417 117.077 114.554 0.177 0.000 2.928 66 T HA 0.663 5.003 4.350 -0.016 0.000 0.296 66 T C -0.683 174.195 174.700 0.298 0.000 1.000 66 T CA -0.444 61.838 62.100 0.303 0.000 0.989 66 T CB 1.585 70.638 68.868 0.307 0.000 1.005 66 T HN 0.278 nan 8.240 nan 0.000 0.442 67 A N 3.191 126.231 122.820 0.366 0.000 2.355 67 A HA 0.984 5.294 4.320 -0.016 0.000 0.324 67 A C -1.392 176.237 177.584 0.075 0.000 1.117 67 A CA -0.860 51.177 52.037 -0.000 0.000 0.785 67 A CB 0.895 19.867 19.000 -0.046 0.000 1.254 67 A HN 0.909 nan 8.150 nan 0.000 0.453 68 Y N -1.142 119.263 120.300 0.176 0.000 2.609 68 Y HA 0.689 5.229 4.550 -0.017 0.000 0.336 68 Y C -0.639 175.378 175.900 0.195 0.000 1.129 68 Y CA -1.483 56.744 58.100 0.211 0.000 1.040 68 Y CB 1.221 39.884 38.460 0.338 0.000 1.310 68 Y HN 0.967 nan 8.280 nan 0.000 0.460 69 V N -1.106 119.011 119.914 0.338 0.000 2.841 69 V HA 0.832 4.942 4.120 -0.016 0.000 0.310 69 V C -3.011 173.088 176.094 0.008 0.000 1.090 69 V CA -2.569 59.838 62.300 0.178 0.000 0.930 69 V CB 2.228 34.106 31.823 0.091 0.000 1.014 69 V HN 0.733 nan 8.190 nan 0.000 0.425 70 P HA 0.424 nan 4.420 nan 0.000 0.276 70 P C 0.074 177.154 177.300 -0.367 0.000 1.252 70 P CA 0.287 63.016 63.100 -0.619 0.000 0.802 70 P CB 1.620 32.557 31.700 -1.272 0.000 1.035 71 G N 0.273 108.868 108.800 -0.342 0.000 2.552 71 G HA2 0.407 4.357 3.960 -0.016 0.000 0.318 71 G HA3 0.407 4.357 3.960 -0.016 0.000 0.318 71 G C -1.978 172.646 174.900 -0.461 0.000 1.240 71 G CA -1.651 43.199 45.100 -0.417 0.000 1.002 71 G HN 0.208 nan 8.290 nan 0.000 0.493 72 P HA -0.080 nan 4.420 nan 0.000 0.218 72 P C 1.364 178.498 177.300 -0.277 0.000 1.146 72 P CA 1.240 64.112 63.100 -0.380 0.000 0.813 72 P CB 0.275 31.764 31.700 -0.352 0.000 0.778 73 Q N -1.458 118.192 119.800 -0.250 0.000 2.356 73 Q HA 0.019 4.350 4.340 -0.016 0.000 0.205 73 Q C 0.167 176.085 176.000 -0.136 0.000 0.901 73 Q CA 0.136 55.837 55.803 -0.169 0.000 0.938 73 Q CB 0.081 28.739 28.738 -0.135 0.000 1.081 73 Q HN 0.274 nan 8.270 nan 0.000 0.517 74 D N 1.686 121.979 120.400 -0.179 0.000 2.885 74 D HA 0.159 4.789 4.640 -0.016 0.000 0.234 74 D C -0.489 175.714 176.300 -0.161 0.000 1.129 74 D CA 0.214 54.155 54.000 -0.097 0.000 0.991 74 D CB 0.044 40.700 40.800 -0.239 0.000 1.137 74 D HN 0.149 nan 8.370 nan 0.000 0.459 75 A N 1.372 124.125 122.820 -0.112 0.000 2.354 75 A HA 0.671 4.981 4.320 -0.016 0.000 0.321 75 A C -2.536 175.019 177.584 -0.049 0.000 1.125 75 A CA -1.565 50.389 52.037 -0.137 0.000 0.799 75 A CB 1.223 20.132 19.000 -0.152 0.000 1.293 75 A HN -0.047 nan 8.150 nan 0.000 0.452 76 P HA 0.183 nan 4.420 nan 0.000 0.271 76 P C 0.977 178.131 177.300 -0.243 0.000 1.216 76 P CA -0.417 62.586 63.100 -0.161 0.000 0.776 76 P CB 0.505 32.184 31.700 -0.035 0.000 0.881 77 I N 2.354 122.666 120.570 -0.430 0.000 2.143 77 I HA -0.241 3.919 4.170 -0.016 0.000 0.245 77 I C 1.367 177.282 176.117 -0.337 0.000 1.068 77 I CA 1.655 62.681 61.300 -0.456 0.000 1.326 77 I CB -0.747 36.845 38.000 -0.681 0.000 1.028 77 I HN 0.458 nan 8.210 nan 0.000 0.412 78 W N 0.695 121.953 121.300 -0.070 0.000 2.387 78 W HA -0.148 4.503 4.660 -0.016 0.000 0.272 78 W C 2.407 178.892 176.519 -0.057 0.000 1.224 78 W CA 0.918 58.240 57.345 -0.038 0.000 1.210 78 W CB -0.508 28.937 29.460 -0.024 0.000 1.125 78 W HN 0.210 nan 8.180 nan 0.000 0.572 79 E N -0.590 119.646 120.200 0.061 0.000 2.051 79 E HA -0.220 4.121 4.350 -0.016 0.000 0.189 79 E C 1.812 178.276 176.600 -0.226 0.000 0.979 79 E CA 1.233 57.612 56.400 -0.034 0.000 0.803 79 E CB -0.635 29.047 29.700 -0.029 0.000 0.761 79 E HN 0.401 nan 8.360 nan 0.000 0.451 80 Y N 1.722 121.659 120.300 -0.605 0.000 2.145 80 Y HA -0.246 4.296 4.550 -0.013 0.000 0.286 80 Y C 2.174 177.996 175.900 -0.130 0.000 1.145 80 Y CA 1.211 58.909 58.100 -0.671 0.000 1.148 80 Y CB -0.342 37.761 38.460 -0.593 0.000 0.981 80 Y HN -0.002 nan 8.280 nan 0.000 0.507 81 L N 0.927 122.067 121.223 -0.138 0.000 2.046 81 L HA -0.149 4.181 4.340 -0.016 0.000 0.208 81 L C 2.613 179.440 176.870 -0.073 0.000 1.077 81 L CA 2.133 56.894 54.840 -0.131 0.000 0.747 81 L CB -0.886 41.228 42.059 0.092 0.000 0.896 81 L HN 0.252 nan 8.230 nan 0.000 0.432 82 R N -0.170 120.344 120.500 0.024 0.000 2.081 82 R HA -0.135 4.195 4.340 -0.016 0.000 0.235 82 R C 2.056 178.361 176.300 0.009 0.000 1.131 82 R CA 1.580 57.703 56.100 0.039 0.000 0.960 82 R CB -0.452 29.895 30.300 0.077 0.000 0.856 82 R HN 0.376 nan 8.270 nan 0.000 0.436 83 E N 0.012 120.233 120.200 0.035 0.000 2.208 83 E HA -0.026 4.315 4.350 -0.016 0.000 0.193 83 E C 1.817 178.373 176.600 -0.073 0.000 0.988 83 E CA 1.135 57.623 56.400 0.146 0.000 0.828 83 E CB -0.251 29.693 29.700 0.408 0.000 0.763 83 E HN 0.454 nan 8.360 nan 0.000 0.478 84 A N 1.566 124.206 122.820 -0.300 0.000 1.873 84 A HA -0.038 4.272 4.320 -0.016 0.000 0.215 84 A C 2.428 179.816 177.584 -0.326 0.000 1.186 84 A CA 1.884 53.537 52.037 -0.640 0.000 0.616 84 A CB -0.570 18.097 19.000 -0.556 0.000 0.823 84 A HN 0.257 nan 8.150 nan 0.000 0.442 85 A N 0.338 123.050 122.820 -0.180 0.000 1.902 85 A HA -0.228 4.082 4.320 -0.016 0.000 0.217 85 A C 1.907 179.449 177.584 -0.070 0.000 1.181 85 A CA 1.759 53.737 52.037 -0.099 0.000 0.623 85 A CB -0.937 18.034 19.000 -0.049 0.000 0.818 85 A HN 0.730 nan 8.150 nan 0.000 0.443 86 N N -0.521 118.150 118.700 -0.048 0.000 2.043 86 N HA -0.144 4.586 4.740 -0.016 0.000 0.193 86 N C 1.621 177.129 175.510 -0.003 0.000 1.037 86 N CA 1.368 54.413 53.050 -0.007 0.000 0.851 86 N CB -0.263 38.244 38.487 0.034 0.000 1.027 86 N HN 0.261 nan 8.380 nan 0.000 0.422 87 V N 1.643 121.544 119.914 -0.022 0.000 2.626 87 V HA -0.162 3.949 4.120 -0.016 0.000 0.252 87 V C 1.465 177.593 176.094 0.056 0.000 1.067 87 V CA 1.734 64.062 62.300 0.047 0.000 1.081 87 V CB -0.292 31.540 31.823 0.016 0.000 0.686 87 V HN 0.267 nan 8.190 nan 0.000 0.468 88 E N -0.400 119.784 120.200 -0.026 0.000 2.358 88 E HA -0.046 4.294 4.350 -0.016 0.000 0.195 88 E C 2.035 178.629 176.600 -0.010 0.000 1.010 88 E CA 0.640 57.038 56.400 -0.003 0.000 0.856 88 E CB -0.034 29.636 29.700 -0.051 0.000 0.795 88 E HN 0.558 nan 8.360 nan 0.000 0.504 89 L N 0.070 121.278 121.223 -0.024 0.000 2.217 89 L HA -0.093 4.237 4.340 -0.016 0.000 0.211 89 L C 1.937 178.771 176.870 -0.060 0.000 1.107 89 L CA 0.562 55.381 54.840 -0.034 0.000 0.783 89 L CB 0.087 42.129 42.059 -0.028 0.000 0.919 89 L HN 0.085 nan 8.230 nan 0.000 0.442 90 V N -2.462 117.399 119.914 -0.089 0.000 2.922 90 V HA 0.005 4.115 4.120 -0.016 0.000 0.242 90 V C 0.574 176.417 176.094 -0.418 0.000 1.094 90 V CA 0.525 62.674 62.300 -0.251 0.000 1.106 90 V CB -0.107 31.534 31.823 -0.303 0.000 0.799 90 V HN 0.336 nan 8.190 nan 0.000 0.474 91 H N 0.044 119.133 119.070 0.031 0.000 2.530 91 H HA 0.278 4.824 4.556 -0.016 0.000 0.246 91 H C -1.959 173.391 175.328 0.037 0.000 1.346 91 H CA -1.756 54.322 56.048 0.050 0.000 1.424 91 H CB 1.141 30.949 29.762 0.078 0.000 1.445 91 H HN 0.226 nan 8.280 nan 0.000 0.511 92 P HA -0.203 nan 4.420 nan 0.000 0.218 92 P C 1.049 178.395 177.300 0.076 0.000 1.146 92 P CA 1.224 64.357 63.100 0.055 0.000 0.813 92 P CB 0.480 32.200 31.700 0.033 0.000 0.778 96 N N 2.671 121.003 118.700 -0.614 0.000 2.475 96 N HA 0.131 4.862 4.740 -0.016 0.000 0.267 96 N C 0.410 175.781 175.510 -0.231 0.000 1.169 96 N CA 0.192 53.016 53.050 -0.376 0.000 0.947 96 N CB 1.341 39.827 38.487 -0.001 0.000 1.061 96 N HN 0.464 nan 8.380 nan 0.000 0.466 97 V N 0.520 120.331 119.914 -0.172 0.000 3.214 97 V HA 0.267 4.377 4.120 -0.016 0.000 0.330 97 V C 0.406 176.435 176.094 -0.108 0.000 1.403 97 V CA -0.528 61.659 62.300 -0.189 0.000 1.143 97 V CB -1.610 30.054 31.823 -0.265 0.000 1.098 97 V HN 0.758 nan 8.190 nan 0.000 0.463 98 H N 2.352 121.372 119.070 -0.083 0.000 3.026 98 H HA 0.255 4.801 4.556 -0.017 0.000 0.289 98 H C 1.046 176.294 175.328 -0.133 0.000 1.022 98 H CA 1.279 57.277 56.048 -0.082 0.000 1.477 98 H CB 0.031 29.811 29.762 0.031 0.000 1.510 98 H HN 0.639 nan 8.280 nan 0.000 0.535 99 E N 1.379 121.242 120.200 -0.562 0.000 3.799 99 E HA -0.314 4.027 4.350 -0.016 0.000 0.320 99 E C 0.225 176.665 176.600 -0.267 0.000 0.760 99 E CA 1.182 57.290 56.400 -0.488 0.000 1.153 99 E CB -1.227 28.127 29.700 -0.577 0.000 1.589 99 E HN 0.673 nan 8.360 nan 0.000 0.448 100 T N -1.685 112.735 114.554 -0.225 0.000 2.573 100 T HA 0.764 5.105 4.350 -0.016 0.000 0.259 100 T C -1.501 173.111 174.700 -0.147 0.000 0.886 100 T CA -0.139 61.861 62.100 -0.166 0.000 1.110 100 T CB 1.196 69.922 68.868 -0.238 0.000 1.421 100 T HN 0.240 nan 8.240 nan 0.000 0.523 101 F N -1.004 118.773 119.950 -0.289 0.000 2.779 101 F HA 0.817 5.334 4.527 -0.017 0.000 0.316 101 F C -0.756 174.811 175.800 -0.388 0.000 1.164 101 F CA -0.654 57.117 58.000 -0.382 0.000 0.924 101 F CB 1.484 40.215 39.000 -0.448 0.000 1.348 101 F HN 0.714 nan 8.300 nan 0.000 0.467 102 T N -0.116 114.190 114.554 -0.413 0.000 2.718 102 T HA 0.621 4.961 4.350 -0.016 0.000 0.306 102 T C -2.294 172.144 174.700 -0.437 0.000 1.485 102 T CA -0.717 61.141 62.100 -0.404 0.000 0.997 102 T CB 0.928 69.634 68.868 -0.270 0.000 1.504 102 T HN 0.581 nan 8.240 nan 0.000 0.497 103 F N 1.238 121.215 119.950 0.046 0.000 2.508 103 F HA 0.762 5.281 4.527 -0.015 0.000 0.325 103 F C -0.484 175.502 175.800 0.310 0.000 1.090 103 F CA -0.670 57.386 58.000 0.093 0.000 0.945 103 F CB 1.413 40.455 39.000 0.069 0.000 1.156 103 F HN 0.410 nan 8.300 nan 0.000 0.463 104 W N 1.956 123.437 121.300 0.302 0.000 2.647 104 W HA 0.545 5.196 4.660 -0.016 0.000 0.353 104 W C -0.169 176.516 176.519 0.277 0.000 1.080 104 W CA -1.842 55.643 57.345 0.233 0.000 1.208 104 W CB 0.886 30.460 29.460 0.190 0.000 1.396 104 W HN 0.283 nan 8.180 nan 0.000 0.573 105 R N 1.150 121.880 120.500 0.383 0.000 2.537 105 R HA 0.338 4.668 4.340 -0.016 0.000 0.281 105 R C 0.750 177.268 176.300 0.364 0.000 0.988 105 R CA 1.523 57.785 56.100 0.270 0.000 1.077 105 R CB -0.046 30.342 30.300 0.147 0.000 0.932 105 R HN 0.832 nan 8.270 nan 0.000 0.409 106 G N 3.525 112.457 108.800 0.221 0.000 4.444 106 G HA2 -0.088 3.862 3.960 -0.016 0.000 0.158 106 G HA3 -0.088 3.862 3.960 -0.016 0.000 0.158 106 G C -2.303 172.580 174.900 -0.027 0.000 1.789 106 G CA -0.561 44.585 45.100 0.078 0.000 0.886 106 G HN 0.573 nan 8.290 nan 0.000 0.284 107 P HA 0.595 nan 4.420 nan 0.000 0.284 107 P C -1.807 175.554 177.300 0.103 0.000 1.253 107 P CA -0.056 63.136 63.100 0.153 0.000 0.800 107 P CB 1.311 33.126 31.700 0.192 0.000 0.961 108 Y N 1.114 121.629 120.300 0.359 0.000 2.352 108 Y HA 0.322 4.862 4.550 -0.016 0.000 0.339 108 Y C 0.373 176.379 175.900 0.177 0.000 0.992 108 Y CA -1.107 57.151 58.100 0.263 0.000 1.100 108 Y CB 1.984 40.575 38.460 0.219 0.000 1.192 108 Y HN 0.196 nan 8.280 nan 0.000 0.458 109 L N 5.240 126.558 121.223 0.158 0.000 2.295 109 L HA 0.470 4.801 4.340 -0.016 0.000 0.288 109 L C -1.021 175.718 176.870 -0.218 0.000 1.079 109 L CA -0.392 54.310 54.840 -0.231 0.000 0.830 109 L CB 0.088 41.987 42.059 -0.267 0.000 1.200 109 L HN 0.395 nan 8.230 nan 0.000 0.438 110 V N 5.791 125.481 119.914 -0.373 0.000 2.383 110 V HA 0.867 4.977 4.120 -0.016 0.000 0.275 110 V C 0.453 176.342 176.094 -0.341 0.000 1.036 110 V CA 0.050 62.079 62.300 -0.452 0.000 0.889 110 V CB 0.469 31.754 31.823 -0.897 0.000 0.985 110 V HN 1.000 nan 8.190 nan 0.000 0.459 111 A N 3.680 126.345 122.820 -0.259 0.000 2.569 111 A HA 1.066 5.376 4.320 -0.016 0.000 0.290 111 A C -0.145 177.155 177.584 -0.472 0.000 1.136 111 A CA -0.148 51.691 52.037 -0.329 0.000 0.710 111 A CB 2.210 20.998 19.000 -0.354 0.000 1.303 111 A HN 1.336 nan 8.150 nan 0.000 0.413 112 G N -1.686 106.819 108.800 -0.492 0.000 2.559 112 G HA2 0.610 4.560 3.960 -0.016 0.000 0.291 112 G HA3 0.610 4.560 3.960 -0.016 0.000 0.291 112 G C -2.113 172.601 174.900 -0.311 0.000 1.424 112 G CA -0.195 44.593 45.100 -0.521 0.000 0.786 112 G HN 1.429 nan 8.290 nan 0.000 0.485 113 V N 0.742 120.594 119.914 -0.104 0.000 2.509 113 V HA 0.678 4.788 4.120 -0.016 0.000 0.289 113 V C 0.844 177.121 176.094 0.305 0.000 1.026 113 V CA 0.075 62.439 62.300 0.108 0.000 0.872 113 V CB 1.031 32.907 31.823 0.090 0.000 1.017 113 V HN 1.254 nan 8.190 nan 0.000 0.436 114 G N 2.362 111.397 108.800 0.392 0.000 2.510 114 G HA2 0.730 4.680 3.960 -0.016 0.000 0.280 114 G HA3 0.730 4.680 3.960 -0.016 0.000 0.280 114 G C 0.467 175.437 174.900 0.118 0.000 1.386 114 G CA 0.272 45.427 45.100 0.092 0.000 1.047 114 G HN 1.686 nan 8.290 nan 0.000 0.527 115 G N -1.205 107.560 108.800 -0.058 0.000 2.750 115 G HA2 -0.122 3.829 3.960 -0.016 0.000 0.228 115 G HA3 -0.122 3.829 3.960 -0.016 0.000 0.228 115 G C 0.006 174.887 174.900 -0.031 0.000 1.367 115 G CA 0.302 45.343 45.100 -0.099 0.000 0.871 115 G HN 0.965 nan 8.290 nan 0.000 0.560 116 E N -0.444 119.696 120.200 -0.101 0.000 2.194 116 E HA 0.450 4.790 4.350 -0.016 0.000 0.284 116 E C 0.238 176.855 176.600 0.028 0.000 1.035 116 E CA -0.722 55.658 56.400 -0.033 0.000 0.836 116 E CB 0.295 29.942 29.700 -0.089 0.000 1.070 116 E HN 0.447 nan 8.360 nan 0.000 0.401 117 I N 4.639 125.244 120.570 0.058 0.000 2.281 117 I HA 0.215 4.375 4.170 -0.016 0.000 0.293 117 I C 0.352 176.476 176.117 0.011 0.000 1.085 117 I CA -0.303 61.023 61.300 0.042 0.000 1.257 117 I CB 0.826 38.815 38.000 -0.020 0.000 1.430 117 I HN 0.543 nan 8.210 nan 0.000 0.489 118 A N 4.607 127.432 122.820 0.007 0.000 2.302 118 A HA 0.261 4.572 4.320 -0.016 0.000 0.285 118 A C 0.785 178.387 177.584 0.029 0.000 1.105 118 A CA -0.531 51.512 52.037 0.010 0.000 0.816 118 A CB 0.496 19.495 19.000 -0.003 0.000 1.067 118 A HN 0.679 nan 8.150 nan 0.000 0.489 119 D N 0.247 120.671 120.400 0.040 0.000 2.144 119 D HA 0.006 4.636 4.640 -0.016 0.000 0.199 119 D C 0.731 177.079 176.300 0.080 0.000 0.984 119 D CA 1.778 55.813 54.000 0.058 0.000 0.834 119 D CB 0.323 41.156 40.800 0.055 0.000 0.955 119 D HN 0.748 nan 8.370 nan 0.000 0.465 120 E N -2.402 117.844 120.200 0.076 0.000 2.049 120 E HA 0.510 4.850 4.350 -0.016 0.000 0.196 120 E C -0.001 176.655 176.600 0.094 0.000 1.255 120 E CA -0.464 56.003 56.400 0.111 0.000 0.906 120 E CB 1.261 31.016 29.700 0.091 0.000 1.970 120 E HN 0.060 nan 8.360 nan 0.000 0.509 121 G N 0.318 109.180 108.800 0.103 0.000 2.627 121 G HA2 -0.124 3.826 3.960 -0.016 0.000 0.214 121 G HA3 -0.124 3.826 3.960 -0.016 0.000 0.214 121 G C -1.046 173.923 174.900 0.116 0.000 1.331 121 G CA -0.557 44.590 45.100 0.080 0.000 0.891 121 G HN 0.259 nan 8.290 nan 0.000 0.539 122 E N 0.726 120.973 120.200 0.078 0.000 2.222 122 E HA 0.566 4.906 4.350 -0.016 0.000 0.272 122 E C -2.202 174.418 176.600 0.034 0.000 0.982 122 E CA -1.471 54.983 56.400 0.091 0.000 0.842 122 E CB 1.413 31.153 29.700 0.067 0.000 1.144 122 E HN 0.301 nan 8.360 nan 0.000 0.397 123 P HA 0.214 nan 4.420 nan 0.000 0.275 123 P C -0.643 176.610 177.300 -0.077 0.000 1.227 123 P CA -0.121 62.947 63.100 -0.054 0.000 0.781 123 P CB 0.677 32.383 31.700 0.009 0.000 0.906 124 E N 1.140 121.219 120.200 -0.202 0.000 2.275 124 E HA 0.245 4.585 4.350 -0.016 0.000 0.270 124 E C -0.558 175.884 176.600 -0.262 0.000 0.882 124 E CA -0.298 56.013 56.400 -0.149 0.000 0.758 124 E CB 1.198 30.824 29.700 -0.125 0.000 1.195 124 E HN 0.355 nan 8.360 nan 0.000 0.419 125 E N 2.370 122.474 120.200 -0.160 0.000 2.676 125 E HA 0.107 4.447 4.350 -0.016 0.000 0.225 125 E C -0.006 176.352 176.600 -0.404 0.000 0.944 125 E CA 0.159 56.364 56.400 -0.324 0.000 1.156 125 E CB 0.530 30.003 29.700 -0.379 0.000 1.117 125 E HN 0.560 nan 8.360 nan 0.000 0.523 126 H N 0.345 119.358 119.070 -0.096 0.000 2.393 126 H HA 0.147 4.687 4.556 -0.027 0.000 0.301 126 H C 1.673 176.969 175.328 -0.054 0.000 1.019 126 H CA 0.478 56.498 56.048 -0.046 0.000 1.311 126 H CB 0.500 30.265 29.762 0.005 0.000 1.475 126 H HN -0.093 nan 8.280 nan 0.000 0.572 127 E N 0.486 120.727 120.200 0.069 0.000 2.285 127 E HA 0.276 4.617 4.350 -0.016 0.000 0.194 127 E C 0.402 176.972 176.600 -0.051 0.000 0.997 127 E CA 0.658 57.062 56.400 0.008 0.000 0.845 127 E CB 0.539 30.240 29.700 0.001 0.000 0.782 127 E HN 0.389 nan 8.360 nan 0.000 0.491 128 A N -0.169 122.594 122.820 -0.096 0.000 2.483 128 A HA 0.559 4.870 4.320 -0.016 0.000 0.294 128 A C -1.674 175.763 177.584 -0.246 0.000 1.077 128 A CA -0.758 51.184 52.037 -0.159 0.000 0.633 128 A CB 0.436 19.349 19.000 -0.145 0.000 1.318 128 A HN 0.037 nan 8.150 nan 0.000 0.455 129 L N 1.089 122.127 121.223 -0.309 0.000 2.295 129 L HA 0.669 4.999 4.340 -0.016 0.000 0.281 129 L C 0.122 176.679 176.870 -0.522 0.000 1.018 129 L CA -0.230 54.333 54.840 -0.461 0.000 0.841 129 L CB 1.132 42.952 42.059 -0.399 0.000 1.218 129 L HN 0.722 nan 8.230 nan 0.000 0.424 130 R N 3.038 123.137 120.500 -0.668 0.000 2.575 130 R HA 0.539 4.869 4.340 -0.016 0.000 0.293 130 R C -1.907 173.993 176.300 -0.668 0.000 0.983 130 R CA -0.578 55.225 56.100 -0.494 0.000 0.887 130 R CB 1.774 31.918 30.300 -0.260 0.000 1.184 130 R HN 0.381 nan 8.270 nan 0.000 0.445 131 Y N 4.616 124.851 120.300 -0.109 0.000 2.338 131 Y HA 0.381 4.933 4.550 0.003 0.000 0.333 131 Y C -1.964 173.825 175.900 -0.186 0.000 0.968 131 Y CA -2.317 55.683 58.100 -0.166 0.000 1.123 131 Y CB 2.001 40.363 38.460 -0.162 0.000 1.165 131 Y HN 0.466 nan 8.280 nan 0.000 0.452 132 P HA 0.004 nan 4.420 nan 0.000 0.270 132 P C 0.288 177.486 177.300 -0.170 0.000 1.223 132 P CA 0.247 63.281 63.100 -0.110 0.000 0.785 132 P CB 1.279 32.931 31.700 -0.081 0.000 0.923 133 A N 3.609 126.421 122.820 -0.014 0.000 1.940 133 A HA -0.172 4.138 4.320 -0.016 0.000 0.219 133 A C 2.054 179.679 177.584 0.068 0.000 1.176 133 A CA 1.638 53.694 52.037 0.031 0.000 0.631 133 A CB -1.752 17.305 19.000 0.094 0.000 0.814 133 A HN 0.839 nan 8.150 nan 0.000 0.446 134 W N -0.095 121.256 121.300 0.084 0.000 2.364 134 W HA -0.094 4.555 4.660 -0.019 0.000 0.281 134 W C 1.255 177.847 176.519 0.122 0.000 1.219 134 W CA 1.374 58.777 57.345 0.098 0.000 1.220 134 W CB -1.120 28.379 29.460 0.065 0.000 1.127 134 W HN 0.137 nan 8.180 nan 0.000 0.556 135 V N 2.313 121.822 119.914 -0.676 0.000 2.379 135 V HA -0.204 3.906 4.120 -0.016 0.000 0.245 135 V C 3.074 179.049 176.094 -0.199 0.000 1.044 135 V CA 2.459 64.388 62.300 -0.619 0.000 1.036 135 V CB -1.372 29.933 31.823 -0.865 0.000 0.664 135 V HN 0.239 nan 8.190 nan 0.000 0.453 136 A N -0.036 122.686 122.820 -0.163 0.000 1.902 136 A HA -0.294 4.016 4.320 -0.016 0.000 0.217 136 A C 2.240 179.823 177.584 -0.002 0.000 1.181 136 A CA 2.160 54.137 52.037 -0.100 0.000 0.623 136 A CB -0.518 18.446 19.000 -0.060 0.000 0.818 136 A HN 0.634 nan 8.150 nan 0.000 0.443 137 E N -1.733 118.527 120.200 0.100 0.000 2.077 137 E HA -0.238 4.102 4.350 -0.016 0.000 0.193 137 E C 1.802 178.521 176.600 0.199 0.000 0.989 137 E CA 1.409 57.927 56.400 0.197 0.000 0.800 137 E CB -0.350 29.518 29.700 0.280 0.000 0.746 137 E HN 0.688 nan 8.360 nan 0.000 0.452 138 Y N 1.007 121.368 120.300 0.102 0.000 2.224 138 Y HA -0.171 4.370 4.550 -0.015 0.000 0.289 138 Y C 2.115 178.028 175.900 0.022 0.000 1.146 138 Y CA 1.568 59.734 58.100 0.109 0.000 1.182 138 Y CB 0.132 38.686 38.460 0.156 0.000 0.983 138 Y HN -0.023 nan 8.280 nan 0.000 0.524 139 R N 0.138 120.643 120.500 0.008 0.000 2.075 139 R HA -0.096 4.234 4.340 -0.016 0.000 0.232 139 R C 2.245 178.426 176.300 -0.198 0.000 1.126 139 R CA 1.476 57.499 56.100 -0.128 0.000 0.963 139 R CB -1.212 28.957 30.300 -0.218 0.000 0.858 139 R HN 0.416 nan 8.270 nan 0.000 0.435 140 L N 1.571 122.676 121.223 -0.198 0.000 2.376 140 L HA -0.052 4.278 4.340 -0.016 0.000 0.219 140 L C 2.363 179.112 176.870 -0.201 0.000 1.133 140 L CA 0.912 55.559 54.840 -0.322 0.000 0.816 140 L CB -0.405 41.393 42.059 -0.435 0.000 0.933 140 L HN 0.235 nan 8.230 nan 0.000 0.449 141 K N 0.942 121.330 120.400 -0.021 0.000 2.362 141 K HA -0.083 4.227 4.320 -0.016 0.000 0.200 141 K C 1.925 178.562 176.600 0.061 0.000 1.046 141 K CA 1.130 57.512 56.287 0.158 0.000 0.952 141 K CB -0.196 32.400 32.500 0.160 0.000 0.753 141 K HN 0.164 nan 8.250 nan 0.000 0.466 142 A N 1.844 124.602 122.820 -0.102 0.000 2.070 142 A HA -0.007 4.303 4.320 -0.016 0.000 0.220 142 A C 2.056 179.558 177.584 -0.136 0.000 1.159 142 A CA 0.824 52.799 52.037 -0.104 0.000 0.656 142 A CB -0.519 18.403 19.000 -0.129 0.000 0.800 142 A HN 0.340 nan 8.150 nan 0.000 0.453 143 L N -2.614 118.473 121.223 -0.227 0.000 2.362 143 L HA -0.151 4.179 4.340 -0.016 0.000 0.219 143 L C 2.037 178.783 176.870 -0.208 0.000 1.134 143 L CA 0.528 55.186 54.840 -0.302 0.000 0.807 143 L CB -0.479 41.345 42.059 -0.392 0.000 0.927 143 L HN 0.619 nan 8.230 nan 0.000 0.447 144 W N 0.422 121.751 121.300 0.049 0.000 2.721 144 W HA -0.083 4.567 4.660 -0.017 0.000 0.245 144 W C 2.194 178.723 176.519 0.017 0.000 1.276 144 W CA -0.011 57.366 57.345 0.053 0.000 1.342 144 W CB 0.177 29.664 29.460 0.045 0.000 1.135 144 W HN 0.108 nan 8.180 nan 0.000 0.654 145 E N -0.118 120.169 120.200 0.145 0.000 2.371 145 E HA 0.036 4.377 4.350 -0.016 0.000 0.194 145 E C 0.779 177.424 176.600 0.075 0.000 1.012 145 E CA 0.780 57.231 56.400 0.085 0.000 0.860 145 E CB -0.055 29.651 29.700 0.011 0.000 0.811 145 E HN 0.335 nan 8.360 nan 0.000 0.502 146 L N 0.922 122.175 121.223 0.050 0.000 2.892 146 L HA 0.295 4.625 4.340 -0.016 0.000 0.251 146 L C 1.398 178.415 176.870 0.246 0.000 1.339 146 L CA -0.240 54.694 54.840 0.156 0.000 0.900 146 L CB 0.665 42.686 42.059 -0.064 0.000 1.246 146 L HN -0.168 nan 8.230 nan 0.000 0.524 147 K N 1.112 121.634 120.400 0.204 0.000 2.103 147 K HA -0.149 4.161 4.320 -0.016 0.000 0.207 147 K C 0.868 177.543 176.600 0.125 0.000 1.048 147 K CA 1.519 57.921 56.287 0.192 0.000 0.930 147 K CB 0.209 32.841 32.500 0.219 0.000 0.716 147 K HN 0.539 nan 8.250 nan 0.000 0.444 148 D N -0.492 119.922 120.400 0.024 0.000 3.134 148 D HA -0.027 4.603 4.640 -0.016 0.000 0.248 148 D C -0.980 175.080 176.300 -0.400 0.000 1.273 148 D CA -0.041 53.846 54.000 -0.188 0.000 0.904 148 D CB -0.411 40.213 40.800 -0.293 0.000 1.089 148 D HN 0.052 nan 8.370 nan 0.000 0.478 149 Y N -0.207 120.100 120.300 0.011 0.000 2.479 149 Y HA 0.353 4.894 4.550 -0.016 0.000 0.338 149 Y C -2.279 173.610 175.900 -0.019 0.000 1.055 149 Y CA -2.339 55.767 58.100 0.010 0.000 1.023 149 Y CB 1.943 40.475 38.460 0.119 0.000 1.287 149 Y HN -0.117 nan 8.280 nan 0.000 0.447 150 P HA 0.233 nan 4.420 nan 0.000 0.275 150 P C -1.197 176.189 177.300 0.142 0.000 1.227 150 P CA -0.439 62.706 63.100 0.076 0.000 0.781 150 P CB 1.440 33.162 31.700 0.037 0.000 0.906 151 K N 2.390 122.805 120.400 0.025 0.000 2.156 151 K HA 0.641 4.952 4.320 -0.016 0.000 0.250 151 K C -0.164 176.360 176.600 -0.127 0.000 0.955 151 K CA -0.848 55.395 56.287 -0.074 0.000 0.855 151 K CB 1.471 33.795 32.500 -0.293 0.000 1.101 151 K HN 0.423 nan 8.250 nan 0.000 0.434 152 I N 2.843 123.347 120.570 -0.111 0.000 2.439 152 I HA 0.286 4.446 4.170 -0.016 0.000 0.285 152 I C -1.072 175.032 176.117 -0.022 0.000 1.021 152 I CA -0.728 60.492 61.300 -0.134 0.000 1.091 152 I CB 0.816 38.694 38.000 -0.203 0.000 1.242 152 I HN 0.310 nan 8.210 nan 0.000 0.439 153 F N 6.188 125.956 119.950 -0.304 0.000 2.422 153 F HA 0.541 5.059 4.527 -0.014 0.000 0.333 153 F C 0.027 175.509 175.800 -0.531 0.000 1.095 153 F CA -1.267 56.429 58.000 -0.508 0.000 1.038 153 F CB 1.588 40.209 39.000 -0.631 0.000 1.156 153 F HN 0.133 nan 8.300 nan 0.000 0.483 154 L N 4.352 125.292 121.223 -0.472 0.000 2.325 154 L HA 0.495 4.825 4.340 -0.016 0.000 0.281 154 L C -1.093 175.539 176.870 -0.396 0.000 1.004 154 L CA -0.346 54.306 54.840 -0.313 0.000 0.823 154 L CB 1.297 43.256 42.059 -0.167 0.000 1.236 154 L HN 0.471 nan 8.230 nan 0.000 0.415 155 F N 1.191 121.146 119.950 0.009 0.000 2.576 155 F HA 0.328 4.845 4.527 -0.016 0.000 0.313 155 F C 1.046 176.862 175.800 0.026 0.000 1.078 155 F CA -0.765 57.244 58.000 0.015 0.000 0.921 155 F CB 2.187 41.196 39.000 0.015 0.000 1.232 155 F HN 0.509 nan 8.300 nan 0.000 0.459 156 H N 0.866 120.057 119.070 0.201 0.000 2.344 156 H HA 0.063 4.612 4.556 -0.011 0.000 0.307 156 H C 0.539 175.910 175.328 0.072 0.000 1.057 156 H CA 1.348 57.447 56.048 0.086 0.000 1.373 156 H CB 0.408 30.185 29.762 0.025 0.000 1.421 156 H HN 0.568 nan 8.280 nan 0.000 0.532 160 Y N 1.780 122.002 120.300 -0.129 0.000 2.425 160 Y HA 0.402 4.941 4.550 -0.017 0.000 0.331 160 Y C -0.229 175.658 175.900 -0.022 0.000 1.157 160 Y CA 0.603 58.599 58.100 -0.172 0.000 1.372 160 Y CB 0.448 38.592 38.460 -0.527 0.000 1.253 160 Y HN 0.456 nan 8.280 nan 0.000 0.536 161 H N 6.099 124.673 119.070 -0.826 0.000 3.036 161 H HA 0.223 4.769 4.556 -0.017 0.000 0.295 161 H C -0.940 173.952 175.328 -0.726 0.000 1.124 161 H CA -1.142 54.584 56.048 -0.538 0.000 1.507 161 H CB 0.524 30.136 29.762 -0.251 0.000 1.591 161 H HN 0.663 nan 8.280 nan 0.000 0.510 162 K N 2.302 122.460 120.400 -0.404 0.000 2.441 162 K HA 0.053 4.364 4.320 -0.016 0.000 0.273 162 K C 1.282 177.850 176.600 -0.053 0.000 1.090 162 K CA 1.602 57.811 56.287 -0.131 0.000 1.158 162 K CB -0.511 32.105 32.500 0.193 0.000 0.847 162 K HN 0.951 nan 8.250 nan 0.000 0.483 163 G N 2.889 111.641 108.800 -0.080 0.000 2.199 163 G HA2 -0.272 3.679 3.960 -0.016 0.000 0.254 163 G HA3 -0.272 3.679 3.960 -0.016 0.000 0.254 163 G C 0.493 175.308 174.900 -0.141 0.000 0.982 163 G CA 0.502 45.559 45.100 -0.072 0.000 0.632 163 G HN 0.507 nan 8.290 nan 0.000 0.529 164 L N -1.636 119.449 121.223 -0.230 0.000 2.588 164 L HA 0.423 4.753 4.340 -0.016 0.000 0.194 164 L C 0.919 177.682 176.870 -0.180 0.000 1.070 164 L CA 0.711 55.401 54.840 -0.250 0.000 0.852 164 L CB 0.233 42.020 42.059 -0.453 0.000 1.199 164 L HN 0.166 nan 8.230 nan 0.000 0.486 165 N N 0.564 119.145 118.700 -0.198 0.000 2.726 165 N HA 0.106 4.836 4.740 -0.016 0.000 0.253 165 N C -0.018 175.385 175.510 -0.179 0.000 1.530 165 N CA -0.054 52.913 53.050 -0.137 0.000 0.772 165 N CB 0.609 39.040 38.487 -0.094 0.000 1.220 165 N HN 0.113 nan 8.380 nan 0.000 0.508 166 E N 0.017 120.153 120.200 -0.106 0.000 2.526 166 E HA -0.049 4.291 4.350 -0.016 0.000 0.198 166 E C 0.375 177.124 176.600 0.248 0.000 1.091 166 E CA 0.481 56.944 56.400 0.105 0.000 0.880 166 E CB 0.337 30.171 29.700 0.224 0.000 0.873 166 E HN 0.524 nan 8.360 nan 0.000 0.527 167 Q N -0.400 119.463 119.800 0.106 0.000 2.319 167 Q HA 0.114 4.445 4.340 -0.016 0.000 0.209 167 Q C 0.977 177.021 176.000 0.074 0.000 0.884 167 Q CA 0.137 55.994 55.803 0.090 0.000 0.938 167 Q CB 0.259 29.023 28.738 0.044 0.000 1.098 167 Q HN 0.134 nan 8.270 nan 0.000 0.517 168 G N 1.289 110.129 108.800 0.068 0.000 2.664 168 G HA2 0.141 4.091 3.960 -0.016 0.000 0.242 168 G HA3 0.141 4.091 3.960 -0.016 0.000 0.242 168 G C -0.368 174.540 174.900 0.012 0.000 1.225 168 G CA -0.238 44.880 45.100 0.029 0.000 0.849 168 G HN 0.147 nan 8.290 nan 0.000 0.581 169 S N -0.767 114.924 115.700 -0.014 0.000 2.505 169 S HA 0.119 4.579 4.470 -0.016 0.000 0.276 169 S C 1.197 175.778 174.600 -0.032 0.000 1.274 169 S CA -0.613 57.571 58.200 -0.025 0.000 1.053 169 S CB 0.251 63.440 63.200 -0.019 0.000 0.919 169 S HN 0.580 nan 8.310 nan 0.000 0.490 170 H N 3.463 122.578 119.070 0.075 0.000 2.462 170 H HA 0.009 4.554 4.556 -0.017 0.000 0.292 170 H C 1.502 176.881 175.328 0.086 0.000 1.049 170 H CA 1.135 57.220 56.048 0.062 0.000 1.334 170 H CB 0.322 30.056 29.762 -0.047 0.000 1.404 170 H HN 0.679 nan 8.280 nan 0.000 0.544 171 E N 0.505 120.802 120.200 0.161 0.000 2.072 171 E HA -0.073 4.267 4.350 -0.016 0.000 0.190 171 E C 2.574 179.241 176.600 0.111 0.000 0.982 171 E CA 0.355 56.841 56.400 0.143 0.000 0.803 171 E CB -0.334 29.419 29.700 0.089 0.000 0.755 171 E HN 0.208 nan 8.360 nan 0.000 0.453 172 V N 1.675 121.584 119.914 -0.009 0.000 2.358 172 V HA -0.207 3.903 4.120 -0.016 0.000 0.246 172 V C 2.423 178.503 176.094 -0.024 0.000 1.047 172 V CA 1.681 63.885 62.300 -0.160 0.000 1.035 172 V CB -0.844 30.795 31.823 -0.307 0.000 0.658 172 V HN 0.231 nan 8.190 nan 0.000 0.452 173 A N -0.256 122.601 122.820 0.061 0.000 1.902 173 A HA -0.318 3.992 4.320 -0.016 0.000 0.217 173 A C 2.109 179.783 177.584 0.151 0.000 1.181 173 A CA 2.365 54.467 52.037 0.108 0.000 0.623 173 A CB -0.878 18.215 19.000 0.156 0.000 0.818 173 A HN 0.757 nan 8.150 nan 0.000 0.443 174 H N 0.135 119.273 119.070 0.113 0.000 2.352 174 H HA -0.068 4.478 4.556 -0.017 0.000 0.299 174 H C 1.688 177.113 175.328 0.161 0.000 1.097 174 H CA 2.044 58.167 56.048 0.125 0.000 1.311 174 H CB -0.333 29.498 29.762 0.115 0.000 1.377 174 H HN 0.380 nan 8.280 nan 0.000 0.504 175 L N -0.332 120.926 121.223 0.059 0.000 2.046 175 L HA -0.164 4.166 4.340 -0.016 0.000 0.208 175 L C 2.556 179.602 176.870 0.294 0.000 1.077 175 L CA 1.433 56.378 54.840 0.175 0.000 0.747 175 L CB -0.428 41.772 42.059 0.234 0.000 0.896 175 L HN 0.343 nan 8.230 nan 0.000 0.432 176 I N -0.137 120.580 120.570 0.245 0.000 2.202 176 I HA -0.298 3.863 4.170 -0.016 0.000 0.242 176 I C 2.704 178.884 176.117 0.105 0.000 1.091 176 I CA 1.331 62.769 61.300 0.231 0.000 1.368 176 I CB -0.311 37.800 38.000 0.186 0.000 1.058 176 I HN 0.232 nan 8.210 nan 0.000 0.410 177 K N 0.492 120.922 120.400 0.050 0.000 2.097 177 K HA -0.169 4.141 4.320 -0.016 0.000 0.206 177 K C 2.062 178.655 176.600 -0.013 0.000 1.049 177 K CA 1.746 58.044 56.287 0.020 0.000 0.933 177 K CB -0.013 32.508 32.500 0.036 0.000 0.717 177 K HN 0.223 nan 8.250 nan 0.000 0.442 178 T N -0.163 114.334 114.554 -0.096 0.000 2.770 178 T HA -0.073 4.267 4.350 -0.016 0.000 0.263 178 T C 1.346 175.985 174.700 -0.102 0.000 1.039 178 T CA 0.978 63.005 62.100 -0.121 0.000 1.142 178 T CB -0.147 68.558 68.868 -0.273 0.000 0.868 178 T HN 0.348 nan 8.240 nan 0.000 0.435 179 H N 0.704 119.807 119.070 0.055 0.000 2.592 179 H HA 0.230 4.776 4.556 -0.016 0.000 0.265 179 H C 0.561 175.800 175.328 -0.149 0.000 0.955 179 H CA 0.032 56.028 56.048 -0.087 0.000 1.175 179 H CB 0.126 29.877 29.762 -0.017 0.000 1.433 179 H HN 0.250 nan 8.280 nan 0.000 0.537 180 N N 1.319 120.015 118.700 -0.007 0.000 2.705 180 N HA -0.112 4.618 4.740 -0.016 0.000 0.255 180 N C -2.496 172.920 175.510 -0.155 0.000 1.008 180 N CA 0.320 53.341 53.050 -0.048 0.000 0.742 180 N CB -0.826 37.660 38.487 -0.003 0.000 0.906 180 N HN 0.417 nan 8.380 nan 0.000 0.541 181 P HA -0.032 nan 4.420 nan 0.000 0.269 181 P C 1.283 178.468 177.300 -0.193 0.000 1.209 181 P CA -0.535 62.260 63.100 -0.509 0.000 0.776 181 P CB 0.962 32.014 31.700 -1.080 0.000 0.876 182 L N 2.083 123.250 121.223 -0.093 0.000 2.056 182 L HA 0.035 4.366 4.340 -0.016 0.000 0.207 182 L C 0.665 177.597 176.870 0.103 0.000 1.078 182 L CA 1.831 56.697 54.840 0.042 0.000 0.749 182 L CB -0.651 41.482 42.059 0.124 0.000 0.901 182 L HN 0.347 nan 8.230 nan 0.000 0.433 183 L N -0.246 121.000 121.223 0.038 0.000 2.386 183 L HA 0.540 4.871 4.340 -0.016 0.000 0.271 183 L C -1.285 175.555 176.870 -0.051 0.000 0.993 183 L CA -0.385 54.490 54.840 0.059 0.000 0.819 183 L CB 1.999 44.105 42.059 0.079 0.000 1.294 183 L HN -0.237 nan 8.230 nan 0.000 0.414 184 V N 5.886 125.770 119.914 -0.050 0.000 2.531 184 V HA 0.498 4.608 4.120 -0.016 0.000 0.301 184 V C -0.345 175.713 176.094 -0.059 0.000 1.034 184 V CA -0.486 61.810 62.300 -0.007 0.000 0.865 184 V CB 1.616 33.507 31.823 0.114 0.000 0.995 184 V HN 0.650 nan 8.190 nan 0.000 0.424 185 L N 5.719 126.915 121.223 -0.045 0.000 2.307 185 L HA 0.839 5.170 4.340 -0.016 0.000 0.284 185 L C -0.316 176.563 176.870 0.015 0.000 1.023 185 L CA -0.662 54.148 54.840 -0.050 0.000 0.810 185 L CB 1.934 43.969 42.059 -0.040 0.000 1.231 185 L HN 0.649 nan 8.230 nan 0.000 0.423 186 V N 0.563 120.478 119.914 0.003 0.000 3.078 186 V HA 0.897 5.008 4.120 -0.016 0.000 0.311 186 V C -0.165 175.887 176.094 -0.071 0.000 1.138 186 V CA -0.854 61.452 62.300 0.010 0.000 1.007 186 V CB 1.794 33.636 31.823 0.032 0.000 1.045 186 V HN 0.782 nan 8.190 nan 0.000 0.432 187 A N 1.127 123.839 122.820 -0.179 0.000 2.371 187 A HA 0.927 5.238 4.320 -0.016 0.000 0.257 187 A C 0.635 178.104 177.584 -0.191 0.000 1.089 187 A CA 0.384 52.269 52.037 -0.254 0.000 0.794 187 A CB 0.173 18.792 19.000 -0.634 0.000 1.029 187 A HN 2.740 nan 8.150 nan 0.000 0.488 188 G N 0.491 109.217 108.800 -0.124 0.000 2.376 188 G HA2 0.396 4.346 3.960 -0.016 0.000 0.302 188 G HA3 0.396 4.346 3.960 -0.016 0.000 0.302 188 G C -1.157 173.710 174.900 -0.055 0.000 1.586 188 G CA -0.761 44.289 45.100 -0.084 0.000 0.907 188 G HN 0.822 nan 8.290 nan 0.000 0.655 189 K N 0.160 120.534 120.400 -0.043 0.000 2.172 189 K HA 0.628 4.938 4.320 -0.016 0.000 0.276 189 K C 0.434 177.014 176.600 -0.033 0.000 1.013 189 K CA 0.486 56.753 56.287 -0.034 0.000 0.913 189 K CB 1.191 33.674 32.500 -0.028 0.000 1.055 189 K HN 2.276 nan 8.250 nan 0.000 0.461 190 G N 3.287 112.068 108.800 -0.031 0.000 3.269 190 G HA2 -0.181 3.770 3.960 -0.016 0.000 0.668 190 G HA3 -0.181 3.770 3.960 -0.016 0.000 0.668 190 G C -1.000 173.883 174.900 -0.028 0.000 1.100 190 G CA -0.784 44.298 45.100 -0.031 0.000 0.940 190 G HN 0.589 nan 8.290 nan 0.000 0.438 191 Q N 1.060 120.848 119.800 -0.021 0.000 2.263 191 Q HA 0.442 4.772 4.340 -0.016 0.000 0.289 191 Q C 0.791 176.794 176.000 0.005 0.000 1.061 191 Q CA 1.015 56.817 55.803 -0.001 0.000 0.927 191 Q CB 0.536 29.278 28.738 0.007 0.000 1.154 191 Q HN 0.839 nan 8.270 nan 0.000 0.378 192 K N 0.759 121.167 120.400 0.014 0.000 2.607 192 K HA 0.674 4.985 4.320 -0.016 0.000 0.287 192 K C -1.454 175.173 176.600 0.044 0.000 0.996 192 K CA -1.156 55.123 56.287 -0.015 0.000 0.876 192 K CB 1.489 33.950 32.500 -0.065 0.000 1.496 192 K HN 0.778 nan 8.250 nan 0.000 0.415 193 H N -1.499 117.583 119.070 0.019 0.000 3.079 193 H HA 0.625 5.171 4.556 -0.017 0.000 0.356 193 H C -1.404 174.000 175.328 0.126 0.000 1.221 193 H CA -0.883 55.180 56.048 0.024 0.000 1.185 193 H CB 2.280 32.077 29.762 0.058 0.000 1.882 193 H HN 0.655 nan 8.280 nan 0.000 0.543 197 G N 3.365 112.164 108.800 -0.002 0.000 2.556 197 G HA2 -0.092 3.858 3.960 -0.016 0.000 0.283 197 G HA3 -0.092 3.858 3.960 -0.016 0.000 0.283 197 G C 0.769 175.699 174.900 0.049 0.000 1.177 197 G CA 0.543 45.660 45.100 0.028 0.000 0.978 197 G HN 1.845 nan 8.290 nan 0.000 0.554 198 A N -0.262 122.585 122.820 0.045 0.000 2.218 198 A HA 0.611 4.921 4.320 -0.016 0.000 0.209 198 A C 1.365 178.991 177.584 0.070 0.000 1.168 198 A CA 1.713 53.780 52.037 0.050 0.000 0.804 198 A CB -0.134 18.887 19.000 0.035 0.000 0.834 198 A HN 1.429 nan 8.150 nan 0.000 0.482 199 S N -0.426 115.320 115.700 0.077 0.000 2.525 199 S HA 0.320 4.780 4.470 -0.016 0.000 0.278 199 S C -0.829 173.897 174.600 0.209 0.000 1.234 199 S CA -0.483 57.780 58.200 0.105 0.000 1.058 199 S CB 0.598 63.830 63.200 0.053 0.000 0.983 199 S HN 0.468 nan 8.310 nan 0.000 0.495 200 W N 4.799 126.108 121.300 0.016 0.000 2.387 200 W HA 0.471 5.123 4.660 -0.014 0.000 0.310 200 W C -1.261 175.292 176.519 0.055 0.000 1.181 200 W CA -1.026 56.344 57.345 0.041 0.000 1.333 200 W CB 0.113 29.579 29.460 0.010 0.000 1.286 200 W HN 0.316 nan 8.180 nan 0.000 0.455 201 V N 8.352 128.281 119.914 0.024 0.000 2.350 201 V HA 0.327 4.438 4.120 -0.016 0.000 0.276 201 V C -0.188 175.766 176.094 -0.233 0.000 1.028 201 V CA -0.884 61.371 62.300 -0.076 0.000 0.860 201 V CB 0.871 32.729 31.823 0.059 0.000 0.990 201 V HN 0.234 nan 8.190 nan 0.000 0.453 202 V N 5.748 125.452 119.914 -0.350 0.000 2.495 202 V HA 0.443 4.553 4.120 -0.016 0.000 0.298 202 V C -0.146 175.853 176.094 -0.158 0.000 1.031 202 V CA -0.679 61.410 62.300 -0.351 0.000 0.871 202 V CB 2.131 33.562 31.823 -0.652 0.000 0.988 202 V HN 0.557 nan 8.190 nan 0.000 0.432 203 V N 7.743 127.605 119.914 -0.087 0.000 2.294 203 V HA 0.274 4.384 4.120 -0.016 0.000 0.272 203 V C -1.141 174.932 176.094 -0.036 0.000 1.027 203 V CA -1.080 61.187 62.300 -0.054 0.000 0.823 203 V CB 1.651 33.449 31.823 -0.042 0.000 1.030 203 V HN 0.794 nan 8.190 nan 0.000 0.457 204 P HA 0.134 nan 4.420 nan 0.000 0.225 204 P C 0.657 177.975 177.300 0.030 0.000 1.156 204 P CA 1.149 64.260 63.100 0.018 0.000 0.787 204 P CB 0.715 32.443 31.700 0.048 0.000 0.802 205 G N -0.032 108.770 108.800 0.002 0.000 2.362 205 G HA2 -0.044 3.906 3.960 -0.016 0.000 0.656 205 G HA3 -0.044 3.906 3.960 -0.016 0.000 0.656 205 G C -2.145 172.746 174.900 -0.015 0.000 1.376 205 G CA -0.657 44.439 45.100 -0.007 0.000 0.971 205 G HN 0.152 nan 8.290 nan 0.000 0.636 206 D N 0.210 120.596 120.400 -0.022 0.000 2.280 206 D HA 0.411 5.041 4.640 -0.016 0.000 0.236 206 D C 1.247 177.532 176.300 -0.026 0.000 1.082 206 D CA -0.678 53.306 54.000 -0.027 0.000 0.834 206 D CB 1.780 42.565 40.800 -0.025 0.000 1.100 206 D HN 0.295 nan 8.370 nan 0.000 0.486 207 L N 4.154 125.350 121.223 -0.045 0.000 2.217 207 L HA -0.102 4.229 4.340 -0.016 0.000 0.211 207 L C 2.281 179.135 176.870 -0.027 0.000 1.107 207 L CA 1.499 56.308 54.840 -0.051 0.000 0.783 207 L CB -0.510 41.461 42.059 -0.146 0.000 0.919 207 L HN 0.519 nan 8.230 nan 0.000 0.442 208 S N -1.626 114.058 115.700 -0.026 0.000 2.469 208 S HA -0.167 4.294 4.470 -0.016 0.000 0.238 208 S C 1.601 176.193 174.600 -0.012 0.000 0.998 208 S CA 1.227 59.416 58.200 -0.019 0.000 0.957 208 S CB -0.352 62.835 63.200 -0.021 0.000 0.764 208 S HN 0.502 nan 8.310 nan 0.000 0.514 209 E N 0.425 120.619 120.200 -0.011 0.000 2.499 209 E HA 0.412 4.752 4.350 -0.016 0.000 0.199 209 E C 1.119 177.719 176.600 0.000 0.000 1.016 209 E CA 0.342 56.737 56.400 -0.008 0.000 0.933 209 E CB 0.067 29.759 29.700 -0.014 0.000 1.050 209 E HN 0.551 nan 8.360 nan 0.000 0.462 210 G N 0.910 109.718 108.800 0.014 0.000 2.175 210 G HA2 -0.366 3.584 3.960 -0.016 0.000 0.265 210 G HA3 -0.366 3.584 3.960 -0.016 0.000 0.265 210 G C -0.011 174.927 174.900 0.064 0.000 0.979 210 G CA 0.669 45.798 45.100 0.049 0.000 0.663 210 G HN 0.398 nan 8.290 nan 0.000 0.533 211 E N -0.520 119.691 120.200 0.019 0.000 2.343 211 E HA 0.619 4.960 4.350 -0.016 0.000 0.269 211 E C -0.058 176.588 176.600 0.076 0.000 1.047 211 E CA -0.250 56.135 56.400 -0.024 0.000 0.874 211 E CB 0.809 30.485 29.700 -0.040 0.000 1.033 211 E HN 0.812 nan 8.360 nan 0.000 0.409 212 Y N -2.028 118.317 120.300 0.074 0.000 2.641 212 Y HA 0.577 5.117 4.550 -0.017 0.000 0.333 212 Y C -1.415 174.565 175.900 0.133 0.000 1.174 212 Y CA -1.144 57.038 58.100 0.137 0.000 1.057 212 Y CB 0.887 39.539 38.460 0.319 0.000 1.322 212 Y HN 0.351 nan 8.280 nan 0.000 0.457 213 S N 1.622 117.578 115.700 0.426 0.000 2.599 213 S HA 0.715 5.175 4.470 -0.016 0.000 0.287 213 S C -1.951 172.870 174.600 0.369 0.000 1.105 213 S CA -0.740 57.636 58.200 0.293 0.000 0.899 213 S CB 2.076 65.370 63.200 0.156 0.000 1.100 213 S HN 0.829 nan 8.310 nan 0.000 0.482 214 L N 2.706 124.102 121.223 0.289 0.000 2.318 214 L HA 0.581 4.911 4.340 -0.016 0.000 0.277 214 L C -1.631 175.386 176.870 0.245 0.000 1.008 214 L CA -0.466 54.522 54.840 0.247 0.000 0.846 214 L CB 0.389 42.576 42.059 0.213 0.000 1.220 214 L HN 0.495 nan 8.230 nan 0.000 0.423 215 L N 4.018 125.385 121.223 0.241 0.000 2.395 215 L HA 0.415 4.745 4.340 -0.016 0.000 0.269 215 L C 0.149 177.193 176.870 0.290 0.000 1.133 215 L CA 0.213 55.232 54.840 0.299 0.000 0.812 215 L CB 0.712 42.928 42.059 0.262 0.000 1.125 215 L HN 0.529 nan 8.230 nan 0.000 0.452 216 D N 2.081 122.634 120.400 0.255 0.000 2.464 216 D HA 0.163 4.793 4.640 -0.016 0.000 0.243 216 D C 0.903 177.155 176.300 -0.081 0.000 1.104 216 D CA -0.244 53.771 54.000 0.025 0.000 0.883 216 D CB 0.852 41.688 40.800 0.061 0.000 1.050 216 D HN 0.438 nan 8.370 nan 0.000 0.524 217 L N 3.132 124.309 121.223 -0.076 0.000 2.043 217 L HA -0.166 4.164 4.340 -0.016 0.000 0.212 217 L C 2.536 179.301 176.870 -0.175 0.000 1.075 217 L CA 1.112 55.920 54.840 -0.054 0.000 0.752 217 L CB -0.006 42.016 42.059 -0.063 0.000 0.891 217 L HN 0.391 nan 8.230 nan 0.000 0.432 218 R N -0.211 120.177 120.500 -0.185 0.000 2.062 218 R HA -0.160 4.171 4.340 -0.016 0.000 0.231 218 R C 2.066 178.247 176.300 -0.199 0.000 1.136 218 R CA 1.566 57.573 56.100 -0.155 0.000 0.948 218 R CB -0.226 29.993 30.300 -0.135 0.000 0.845 218 R HN 0.351 nan 8.270 nan 0.000 0.430 219 A N 0.331 123.017 122.820 -0.223 0.000 2.169 219 A HA 0.087 4.398 4.320 -0.016 0.000 0.212 219 A C 0.569 177.898 177.584 -0.424 0.000 1.153 219 A CA 0.430 52.328 52.037 -0.231 0.000 0.756 219 A CB -0.029 18.891 19.000 -0.133 0.000 0.813 219 A HN 0.501 nan 8.150 nan 0.000 0.471 220 R N -1.320 118.740 120.500 -0.733 0.000 3.525 220 R HA -0.147 4.184 4.340 -0.016 0.000 0.276 220 R C -0.825 174.751 176.300 -1.206 0.000 1.116 220 R CA 1.214 56.322 56.100 -1.652 0.000 0.745 220 R CB -1.836 27.661 30.300 -1.338 0.000 1.185 220 R HN 0.551 nan 8.270 nan 0.000 0.454 221 K N 0.681 120.757 120.400 -0.540 0.000 2.395 221 K HA 0.663 4.974 4.320 -0.016 0.000 0.247 221 K C -0.351 176.321 176.600 0.120 0.000 0.973 221 K CA -0.885 55.324 56.287 -0.130 0.000 0.828 221 K CB 2.031 34.514 32.500 -0.028 0.000 1.272 221 K HN 0.142 nan 8.250 nan 0.000 0.439 222 L N -1.434 119.906 121.223 0.194 0.000 2.350 222 L HA 0.623 4.954 4.340 -0.016 0.000 0.260 222 L C -1.155 175.833 176.870 0.196 0.000 1.015 222 L CA -0.667 54.317 54.840 0.239 0.000 0.821 222 L CB 2.345 44.547 42.059 0.239 0.000 1.370 222 L HN 0.648 nan 8.230 nan 0.000 0.416 223 E N 1.390 121.695 120.200 0.176 0.000 2.171 223 E HA 0.418 4.758 4.350 -0.016 0.000 0.271 223 E C -0.984 175.681 176.600 0.108 0.000 0.916 223 E CA -0.563 55.916 56.400 0.133 0.000 0.774 223 E CB 1.889 31.666 29.700 0.130 0.000 1.128 223 E HN 0.810 nan 8.360 nan 0.000 0.403 224 T N 0.397 114.978 114.554 0.044 0.000 2.943 224 T HA 0.845 5.185 4.350 -0.016 0.000 0.284 224 T C 0.288 174.878 174.700 -0.183 0.000 1.015 224 T CA -0.546 61.520 62.100 -0.056 0.000 1.042 224 T CB 1.825 70.665 68.868 -0.046 0.000 1.055 224 T HN 0.481 nan 8.240 nan 0.000 0.500 225 G N 0.701 109.199 108.800 -0.503 0.000 2.645 225 G HA2 0.565 4.516 3.960 -0.016 0.000 0.292 225 G HA3 0.565 4.516 3.960 -0.016 0.000 0.292 225 G C -1.916 172.506 174.900 -0.797 0.000 1.415 225 G CA -0.814 43.881 45.100 -0.676 0.000 0.785 225 G HN 0.894 nan 8.290 nan 0.000 0.483 226 N N -0.954 117.497 118.700 -0.416 0.000 2.331 226 N HA 0.268 4.998 4.740 -0.016 0.000 0.280 226 N C 0.404 175.980 175.510 0.109 0.000 1.155 226 N CA -0.172 52.792 53.050 -0.144 0.000 0.822 226 N CB 2.325 40.763 38.487 -0.081 0.000 1.619 226 N HN 0.834 nan 8.380 nan 0.000 0.476 227 V N 0.529 120.560 119.914 0.196 0.000 3.499 227 V HA 0.396 4.507 4.120 -0.016 0.000 0.308 227 V C 1.193 177.345 176.094 0.097 0.000 1.319 227 V CA -0.158 62.260 62.300 0.196 0.000 1.194 227 V CB -0.946 31.003 31.823 0.210 0.000 1.072 227 V HN 0.437 nan 8.190 nan 0.000 0.426 228 R N 0.000 120.537 120.500 0.062 0.000 2.786 228 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 228 R CA 0.000 56.121 56.100 0.034 0.000 0.921 228 R CB 0.000 30.309 30.300 0.016 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535