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 3frn_1_A DATA FIRST_RESID 17 DATA SEQUENCE SLTLTLKETL LASPGVLFLD DITIEKVESE KNLMILLPGL EYLVTRDLLR DATA SEQUENCE TKFPEYDFTG PENVRITVEG YSSLKNAVFE EIGKKAEAKD FEAFVVKTFG DATA SEQUENCE TLPEKFEPQT IRVTKISKNL FSVFLRFPDT YVTLNMLLRK ERNVVVLKRN DATA SEQUENCE INVGDVIKEE DVRLEKRNVF EIYGEPFFDV SEVVGKISRR YLKEGTVLTA DATA SEQUENCE DMVKDPPDVV KGQVVPAYVX XXXXXXTTFV EVLENGYLGE TVRAMNXXSR DATA SEQUENCE KYVFGRVERG PVLRILE 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.635 174.600 0.058 0.000 1.055 17 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 17 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 18 L N 2.387 123.720 121.223 0.183 0.000 2.360 18 L HA 0.585 4.933 4.340 0.012 0.000 0.271 18 L C -0.694 176.143 176.870 -0.055 0.000 1.057 18 L CA -0.313 54.557 54.840 0.049 0.000 0.803 18 L CB 1.890 43.943 42.059 -0.009 0.000 1.207 18 L HN 0.405 nan 8.230 nan 0.000 0.445 19 T N 3.969 118.467 114.554 -0.093 0.000 2.781 19 T HA 0.464 4.822 4.350 0.012 0.000 0.305 19 T C -0.188 174.421 174.700 -0.150 0.000 1.001 19 T CA -0.371 61.648 62.100 -0.133 0.000 0.950 19 T CB 0.125 68.956 68.868 -0.063 0.000 0.955 19 T HN 0.229 nan 8.240 nan 0.000 0.471 20 L N 3.372 124.445 121.223 -0.249 0.000 2.275 20 L HA 0.400 4.748 4.340 0.012 0.000 0.288 20 L C 0.772 177.653 176.870 0.019 0.000 1.046 20 L CA -0.827 53.927 54.840 -0.143 0.000 0.805 20 L CB 0.831 42.766 42.059 -0.207 0.000 1.193 20 L HN 0.479 nan 8.230 nan 0.000 0.426 21 T N 4.251 118.819 114.554 0.022 0.000 2.851 21 T HA 0.391 4.749 4.350 0.012 0.000 0.298 21 T C 0.177 174.924 174.700 0.078 0.000 0.977 21 T CA -0.351 61.782 62.100 0.054 0.000 1.126 21 T CB 0.530 69.412 68.868 0.023 0.000 0.916 21 T HN 0.277 nan 8.240 nan 0.000 0.529 22 L N 3.236 124.516 121.223 0.095 0.000 2.350 22 L HA 0.374 4.721 4.340 0.012 0.000 0.275 22 L C 0.941 177.833 176.870 0.036 0.000 1.099 22 L CA -0.752 54.132 54.840 0.072 0.000 0.808 22 L CB 0.740 42.837 42.059 0.063 0.000 1.149 22 L HN 0.472 nan 8.230 nan 0.000 0.442 23 K N 1.588 122.002 120.400 0.023 0.000 2.319 23 K HA -0.027 4.301 4.320 0.012 0.000 0.265 23 K C 0.884 177.490 176.600 0.010 0.000 1.000 23 K CA 0.030 56.325 56.287 0.014 0.000 0.943 23 K CB 0.966 33.471 32.500 0.009 0.000 0.950 23 K HN 0.607 nan 8.250 nan 0.000 0.485 24 E N 0.817 121.022 120.200 0.009 0.000 2.033 24 E HA -0.094 4.264 4.350 0.012 0.000 0.189 24 E C 0.186 176.791 176.600 0.008 0.000 0.979 24 E CA 1.085 57.489 56.400 0.007 0.000 0.802 24 E CB 0.381 30.086 29.700 0.007 0.000 0.763 24 E HN 0.716 nan 8.360 nan 0.000 0.449 25 T N -1.376 113.185 114.554 0.012 0.000 2.901 25 T HA 0.569 4.927 4.350 0.012 0.000 0.293 25 T C -1.012 173.697 174.700 0.014 0.000 1.084 25 T CA -1.017 61.094 62.100 0.019 0.000 1.008 25 T CB 2.008 70.891 68.868 0.025 0.000 1.170 25 T HN 0.081 nan 8.240 nan 0.000 0.509 26 L N 1.379 122.612 121.223 0.017 0.000 2.505 26 L HA 0.709 5.056 4.340 0.012 0.000 0.266 26 L C -1.647 175.225 176.870 0.004 0.000 0.954 26 L CA -0.909 53.934 54.840 0.005 0.000 0.852 26 L CB 1.903 43.959 42.059 -0.004 0.000 1.282 26 L HN 0.932 nan 8.230 nan 0.000 0.403 27 L N 5.194 126.415 121.223 -0.004 0.000 2.265 27 L HA 0.907 5.255 4.340 0.012 0.000 0.288 27 L C -0.219 176.635 176.870 -0.027 0.000 1.058 27 L CA 0.366 55.199 54.840 -0.011 0.000 0.809 27 L CB 0.880 42.933 42.059 -0.010 0.000 1.179 27 L HN 0.883 nan 8.230 nan 0.000 0.429 28 A N 3.573 126.367 122.820 -0.043 0.000 2.389 28 A HA 0.856 5.183 4.320 0.012 0.000 0.293 28 A C -0.799 176.741 177.584 -0.074 0.000 1.186 28 A CA -0.585 51.412 52.037 -0.066 0.000 0.828 28 A CB 1.810 20.745 19.000 -0.108 0.000 1.369 28 A HN 0.600 nan 8.150 nan 0.000 0.446 29 S N -0.529 115.124 115.700 -0.079 0.000 2.638 29 S HA 0.765 5.242 4.470 0.012 0.000 0.302 29 S C -2.815 171.719 174.600 -0.110 0.000 1.096 29 S CA -1.466 56.687 58.200 -0.079 0.000 0.953 29 S CB 1.189 64.362 63.200 -0.044 0.000 1.107 29 S HN 0.467 nan 8.310 nan 0.000 0.503 30 P HA 0.470 nan 4.420 nan 0.000 0.269 30 P C 0.197 177.455 177.300 -0.069 0.000 1.209 30 P CA 0.331 63.317 63.100 -0.190 0.000 0.776 30 P CB 0.593 32.086 31.700 -0.345 0.000 0.876 31 G N 0.226 108.967 108.800 -0.099 0.000 2.534 31 G HA2 0.196 4.164 3.960 0.012 0.000 0.142 31 G HA3 0.196 4.164 3.960 0.012 0.000 0.142 31 G C -1.691 173.130 174.900 -0.131 0.000 1.178 31 G CA -0.463 44.608 45.100 -0.050 0.000 1.037 31 G HN 0.429 nan 8.290 nan 0.000 0.474 32 V N 1.001 120.815 119.914 -0.167 0.000 2.448 32 V HA 0.651 4.778 4.120 0.012 0.000 0.295 32 V C -0.278 175.515 176.094 -0.501 0.000 1.025 32 V CA -0.570 61.518 62.300 -0.354 0.000 0.859 32 V CB 1.385 32.954 31.823 -0.423 0.000 0.988 32 V HN 0.840 nan 8.190 nan 0.000 0.431 33 L N 5.641 126.575 121.223 -0.482 0.000 2.305 33 L HA 0.643 4.991 4.340 0.012 0.000 0.281 33 L C -1.022 175.564 176.870 -0.473 0.000 1.085 33 L CA 0.628 55.248 54.840 -0.366 0.000 0.813 33 L CB 0.541 42.442 42.059 -0.263 0.000 1.157 33 L HN 0.452 nan 8.230 nan 0.000 0.436 34 F N 4.110 124.059 119.950 -0.001 0.000 2.538 34 F HA 0.344 4.879 4.527 0.012 0.000 0.325 34 F C 0.723 176.541 175.800 0.030 0.000 1.066 34 F CA -0.749 57.275 58.000 0.040 0.000 0.946 34 F CB 1.351 40.365 39.000 0.023 0.000 1.199 34 F HN 0.415 nan 8.300 nan 0.000 0.473 35 L N 1.497 122.872 121.223 0.254 0.000 2.051 35 L HA -0.257 4.091 4.340 0.012 0.000 0.214 35 L C 1.856 178.737 176.870 0.019 0.000 1.076 35 L CA 2.135 57.012 54.840 0.062 0.000 0.758 35 L CB -0.814 41.106 42.059 -0.231 0.000 0.890 35 L HN 0.792 nan 8.230 nan 0.000 0.433 36 D N -0.927 119.490 120.400 0.029 0.000 2.190 36 D HA -0.223 4.425 4.640 0.012 0.000 0.200 36 D C 1.652 177.963 176.300 0.018 0.000 0.992 36 D CA 1.415 55.413 54.000 -0.005 0.000 0.854 36 D CB -0.088 40.698 40.800 -0.023 0.000 0.936 36 D HN 0.496 nan 8.370 nan 0.000 0.462 37 D N -0.250 120.185 120.400 0.059 0.000 2.178 37 D HA -0.082 4.566 4.640 0.012 0.000 0.202 37 D C 1.811 178.121 176.300 0.017 0.000 0.974 37 D CA 0.797 54.821 54.000 0.040 0.000 0.841 37 D CB -0.138 40.694 40.800 0.053 0.000 0.953 37 D HN 0.580 nan 8.370 nan 0.000 0.478 38 I N -1.190 119.391 120.570 0.017 0.000 3.914 38 I HA 0.190 4.367 4.170 0.012 0.000 0.333 38 I C -0.163 175.964 176.117 0.017 0.000 1.449 38 I CA -0.277 61.028 61.300 0.010 0.000 1.135 38 I CB 0.161 38.161 38.000 0.000 0.000 1.073 38 I HN -0.261 nan 8.210 nan 0.000 0.401 39 T N -2.530 112.031 114.554 0.013 0.000 2.912 39 T HA 0.564 4.921 4.350 0.012 0.000 0.288 39 T C 0.886 175.585 174.700 -0.001 0.000 1.030 39 T CA -0.662 61.447 62.100 0.015 0.000 1.020 39 T CB 2.626 71.493 68.868 -0.001 0.000 1.056 39 T HN 0.117 nan 8.240 nan 0.000 0.480 40 I N 0.373 120.942 120.570 -0.000 0.000 2.286 40 I HA -0.012 4.165 4.170 0.012 0.000 0.245 40 I C 1.462 177.566 176.117 -0.020 0.000 1.104 40 I CA 0.702 61.997 61.300 -0.008 0.000 1.397 40 I CB -0.126 37.873 38.000 -0.003 0.000 1.072 40 I HN 0.746 nan 8.210 nan 0.000 0.417 41 E N 2.536 122.717 120.200 -0.032 0.000 2.318 41 E HA 0.178 4.535 4.350 0.012 0.000 0.265 41 E C -0.521 176.045 176.600 -0.057 0.000 1.069 41 E CA -0.612 55.761 56.400 -0.045 0.000 0.893 41 E CB 0.939 30.604 29.700 -0.057 0.000 1.076 41 E HN -0.023 nan 8.360 nan 0.000 0.414 42 K N 1.515 121.881 120.400 -0.056 0.000 2.349 42 K HA 0.247 4.574 4.320 0.012 0.000 0.289 42 K C -0.516 176.032 176.600 -0.086 0.000 1.064 42 K CA -0.291 55.959 56.287 -0.062 0.000 0.947 42 K CB 0.897 33.366 32.500 -0.051 0.000 1.007 42 K HN 0.343 nan 8.250 nan 0.000 0.478 43 V N 3.354 123.207 119.914 -0.102 0.000 2.680 43 V HA 0.218 4.345 4.120 0.012 0.000 0.309 43 V C 0.088 176.114 176.094 -0.114 0.000 1.052 43 V CA -1.087 61.133 62.300 -0.135 0.000 0.908 43 V CB 2.049 33.748 31.823 -0.208 0.000 1.001 43 V HN 0.657 nan 8.190 nan 0.000 0.431 44 E N 2.211 122.349 120.200 -0.103 0.000 2.146 44 E HA 0.631 4.988 4.350 0.012 0.000 0.282 44 E C -0.704 175.849 176.600 -0.077 0.000 0.989 44 E CA -0.320 56.025 56.400 -0.093 0.000 0.799 44 E CB 1.884 31.542 29.700 -0.071 0.000 1.088 44 E HN 0.489 nan 8.360 nan 0.000 0.397 45 S N 1.891 117.539 115.700 -0.087 0.000 2.535 45 S HA 0.249 4.727 4.470 0.012 0.000 0.272 45 S C -0.549 174.023 174.600 -0.045 0.000 1.149 45 S CA -0.562 57.638 58.200 0.000 0.000 0.888 45 S CB 1.693 64.933 63.200 0.066 0.000 1.110 45 S HN 0.508 nan 8.310 nan 0.000 0.463 46 E N 1.913 122.156 120.200 0.072 0.000 2.562 46 E HA 0.247 4.605 4.350 0.012 0.000 0.214 46 E C -0.108 176.725 176.600 0.387 0.000 0.979 46 E CA 0.034 56.477 56.400 0.072 0.000 1.002 46 E CB 0.396 30.113 29.700 0.028 0.000 1.048 46 E HN 0.599 nan 8.360 nan 0.000 0.488 47 K N 0.376 121.024 120.400 0.413 0.000 2.205 47 K HA 0.151 4.478 4.320 0.012 0.000 0.279 47 K C 0.016 176.790 176.600 0.290 0.000 1.027 47 K CA -0.605 55.880 56.287 0.331 0.000 0.932 47 K CB 0.778 33.431 32.500 0.256 0.000 1.032 47 K HN -0.083 nan 8.250 nan 0.000 0.466 48 N N 4.522 123.275 118.700 0.089 0.000 2.431 48 N HA -0.038 4.710 4.740 0.012 0.000 0.265 48 N C 0.014 175.462 175.510 -0.102 0.000 1.184 48 N CA -0.331 52.640 53.050 -0.131 0.000 0.943 48 N CB 0.583 39.005 38.487 -0.108 0.000 1.080 48 N HN 0.691 nan 8.380 nan 0.000 0.477 49 L N 4.725 125.859 121.223 -0.148 0.000 2.189 49 L HA 0.349 4.697 4.340 0.012 0.000 0.199 49 L C 0.203 176.999 176.870 -0.123 0.000 1.074 49 L CA 1.189 55.979 54.840 -0.084 0.000 0.783 49 L CB 0.087 42.153 42.059 0.012 0.000 0.955 49 L HN 0.658 nan 8.230 nan 0.000 0.460 50 M N -0.493 119.006 119.600 -0.169 0.000 2.531 50 M HA 0.338 4.825 4.480 0.012 0.000 0.286 50 M C -1.212 174.972 176.300 -0.192 0.000 1.232 50 M CA -0.442 54.773 55.300 -0.142 0.000 0.877 50 M CB 2.355 34.889 32.600 -0.110 0.000 1.726 50 M HN -0.198 nan 8.290 nan 0.000 0.463 51 I N 2.913 123.417 120.570 -0.110 0.000 2.297 51 I HA 0.208 4.386 4.170 0.012 0.000 0.291 51 I C -0.759 175.289 176.117 -0.116 0.000 1.033 51 I CA -0.700 60.533 61.300 -0.112 0.000 1.253 51 I CB 0.688 38.655 38.000 -0.055 0.000 1.396 51 I HN 0.308 nan 8.210 nan 0.000 0.476 52 L N 8.211 129.271 121.223 -0.272 0.000 2.260 52 L HA 0.427 4.774 4.340 0.012 0.000 0.289 52 L C -0.156 176.561 176.870 -0.254 0.000 1.057 52 L CA 0.111 54.698 54.840 -0.421 0.000 0.811 52 L CB 0.603 42.379 42.059 -0.473 0.000 1.184 52 L HN 0.430 nan 8.230 nan 0.000 0.429 53 L N 6.119 127.296 121.223 -0.076 0.000 2.334 53 L HA 0.597 4.944 4.340 0.012 0.000 0.273 53 L C -2.043 174.688 176.870 -0.232 0.000 1.013 53 L CA -1.975 52.698 54.840 -0.279 0.000 0.816 53 L CB 2.011 44.014 42.059 -0.094 0.000 1.278 53 L HN 0.411 nan 8.230 nan 0.000 0.431 54 P HA 0.058 nan 4.420 nan 0.000 0.271 54 P C 0.643 177.895 177.300 -0.080 0.000 1.216 54 P CA 0.487 63.451 63.100 -0.228 0.000 0.776 54 P CB 1.070 32.638 31.700 -0.220 0.000 0.881 55 G N 1.759 110.530 108.800 -0.048 0.000 2.179 55 G HA2 -0.222 3.745 3.960 0.012 0.000 0.260 55 G HA3 -0.222 3.745 3.960 0.012 0.000 0.260 55 G C -0.116 174.774 174.900 -0.016 0.000 0.977 55 G CA -0.067 45.013 45.100 -0.033 0.000 0.641 55 G HN 0.472 nan 8.290 nan 0.000 0.533 56 L N -0.224 121.028 121.223 0.049 0.000 2.334 56 L HA 0.767 5.114 4.340 0.012 0.000 0.272 56 L C 0.273 177.224 176.870 0.134 0.000 1.020 56 L CA -1.043 53.837 54.840 0.067 0.000 0.812 56 L CB 1.678 43.762 42.059 0.041 0.000 1.264 56 L HN 0.125 nan 8.230 nan 0.000 0.439 57 E N 0.570 120.795 120.200 0.043 0.000 2.191 57 E HA 0.418 4.775 4.350 0.012 0.000 0.278 57 E C -1.710 174.968 176.600 0.131 0.000 0.972 57 E CA -0.272 56.215 56.400 0.146 0.000 0.804 57 E CB 1.050 30.772 29.700 0.038 0.000 1.110 57 E HN 0.190 nan 8.360 nan 0.000 0.394 58 Y N 2.598 123.007 120.300 0.182 0.000 2.468 58 Y HA 0.561 5.118 4.550 0.012 0.000 0.342 58 Y C -0.803 175.196 175.900 0.164 0.000 1.021 58 Y CA -1.015 57.176 58.100 0.152 0.000 1.079 58 Y CB 1.458 39.947 38.460 0.049 0.000 1.226 58 Y HN 0.380 nan 8.280 nan 0.000 0.460 59 L N 2.768 124.124 121.223 0.222 0.000 2.415 59 L HA 0.535 4.882 4.340 0.012 0.000 0.268 59 L C -1.298 175.600 176.870 0.046 0.000 0.984 59 L CA -0.524 54.355 54.840 0.064 0.000 0.853 59 L CB 1.394 43.406 42.059 -0.078 0.000 1.215 59 L HN 0.421 nan 8.230 nan 0.000 0.419 60 V N 3.627 123.557 119.914 0.028 0.000 2.427 60 V HA 0.371 4.499 4.120 0.012 0.000 0.268 60 V C 0.743 176.810 176.094 -0.045 0.000 1.046 60 V CA -0.203 62.094 62.300 -0.006 0.000 0.970 60 V CB 0.868 32.679 31.823 -0.021 0.000 1.001 60 V HN 0.861 nan 8.190 nan 0.000 0.476 61 T N 3.321 117.848 114.554 -0.046 0.000 2.912 61 T HA 0.423 4.780 4.350 0.012 0.000 0.280 61 T C 1.139 175.796 174.700 -0.072 0.000 0.989 61 T CA -0.880 61.189 62.100 -0.051 0.000 0.995 61 T CB 1.470 70.319 68.868 -0.031 0.000 1.077 61 T HN 0.400 nan 8.240 nan 0.000 0.531 62 R N 0.493 120.962 120.500 -0.052 0.000 2.115 62 R HA -0.027 4.320 4.340 0.012 0.000 0.230 62 R C 1.736 178.029 176.300 -0.011 0.000 1.111 62 R CA 1.128 57.204 56.100 -0.040 0.000 0.976 62 R CB -1.021 29.286 30.300 0.012 0.000 0.870 62 R HN 0.767 nan 8.270 nan 0.000 0.445 63 D N 0.544 120.941 120.400 -0.005 0.000 2.178 63 D HA -0.108 4.540 4.640 0.012 0.000 0.202 63 D C 1.765 178.063 176.300 -0.003 0.000 0.974 63 D CA 0.417 54.422 54.000 0.008 0.000 0.841 63 D CB 0.065 40.871 40.800 0.011 0.000 0.953 63 D HN 0.012 nan 8.370 nan 0.000 0.478 64 L N 0.043 121.251 121.223 -0.026 0.000 2.056 64 L HA -0.011 4.337 4.340 0.012 0.000 0.207 64 L C 2.110 178.945 176.870 -0.058 0.000 1.078 64 L CA 1.375 56.189 54.840 -0.044 0.000 0.749 64 L CB -0.397 41.630 42.059 -0.053 0.000 0.901 64 L HN 0.098 nan 8.230 nan 0.000 0.433 65 L N -0.905 120.275 121.223 -0.071 0.000 2.141 65 L HA -0.147 4.200 4.340 0.012 0.000 0.209 65 L C 2.714 179.661 176.870 0.128 0.000 1.094 65 L CA 1.093 55.904 54.840 -0.048 0.000 0.763 65 L CB -0.522 41.255 42.059 -0.469 0.000 0.908 65 L HN 0.280 nan 8.230 nan 0.000 0.437 66 R N -0.280 120.279 120.500 0.098 0.000 2.115 66 R HA -0.126 4.221 4.340 0.012 0.000 0.230 66 R C 2.032 178.380 176.300 0.079 0.000 1.111 66 R CA 1.761 57.941 56.100 0.134 0.000 0.976 66 R CB -0.105 30.253 30.300 0.097 0.000 0.870 66 R HN 0.293 nan 8.270 nan 0.000 0.445 67 T N 0.983 115.549 114.554 0.021 0.000 2.809 67 T HA -0.009 4.349 4.350 0.012 0.000 0.260 67 T C 1.631 176.281 174.700 -0.082 0.000 1.039 67 T CA 0.774 62.866 62.100 -0.014 0.000 1.141 67 T CB 0.045 68.904 68.868 -0.016 0.000 0.869 67 T HN 0.155 nan 8.240 nan 0.000 0.437 68 K N 0.860 121.135 120.400 -0.208 0.000 2.007 68 K HA 0.077 4.404 4.320 0.012 0.000 0.206 68 K C 0.188 176.424 176.600 -0.607 0.000 1.047 68 K CA 0.932 56.893 56.287 -0.543 0.000 0.937 68 K CB -0.230 31.710 32.500 -0.933 0.000 0.718 68 K HN 0.402 nan 8.250 nan 0.000 0.438 69 F N 1.732 121.809 119.950 0.212 0.000 2.449 69 F HA 0.269 4.803 4.527 0.011 0.000 0.344 69 F C -1.788 174.173 175.800 0.268 0.000 1.180 69 F CA -2.317 55.869 58.000 0.310 0.000 1.209 69 F CB 1.225 40.565 39.000 0.567 0.000 1.440 69 F HN -0.061 nan 8.300 nan 0.000 0.526 70 P HA -0.119 nan 4.420 nan 0.000 0.233 70 P C 0.877 178.220 177.300 0.072 0.000 1.167 70 P CA 1.025 64.214 63.100 0.148 0.000 0.770 70 P CB 0.320 32.065 31.700 0.074 0.000 0.837 71 E N -0.789 119.398 120.200 -0.022 0.000 2.385 71 E HA -0.073 4.284 4.350 0.012 0.000 0.194 71 E C -0.061 176.295 176.600 -0.407 0.000 1.013 71 E CA 0.389 56.633 56.400 -0.260 0.000 0.866 71 E CB -0.565 28.883 29.700 -0.419 0.000 0.832 71 E HN 0.276 nan 8.360 nan 0.000 0.500 72 Y N 1.231 121.552 120.300 0.034 0.000 2.457 72 Y HA 0.424 4.981 4.550 0.012 0.000 0.333 72 Y C 0.215 175.967 175.900 -0.247 0.000 1.119 72 Y CA -1.192 56.799 58.100 -0.181 0.000 1.143 72 Y CB 1.104 39.337 38.460 -0.378 0.000 1.230 72 Y HN -0.221 nan 8.280 nan 0.000 0.469 73 D N 0.861 121.157 120.400 -0.174 0.000 2.277 73 D HA 0.477 5.125 4.640 0.012 0.000 0.250 73 D C -1.326 174.711 176.300 -0.439 0.000 1.032 73 D CA -0.144 53.768 54.000 -0.146 0.000 0.947 73 D CB 0.939 41.715 40.800 -0.041 0.000 1.159 73 D HN 0.218 nan 8.370 nan 0.000 0.460 74 F N -0.193 119.802 119.950 0.074 0.000 2.547 74 F HA 0.405 4.939 4.527 0.012 0.000 0.316 74 F C 0.617 176.438 175.800 0.034 0.000 1.121 74 F CA -0.670 57.360 58.000 0.050 0.000 0.911 74 F CB 2.339 41.375 39.000 0.061 0.000 1.179 74 F HN 0.016 nan 8.300 nan 0.000 0.443 75 T N 0.857 115.523 114.554 0.187 0.000 2.910 75 T HA 0.848 5.205 4.350 0.012 0.000 0.287 75 T C -0.013 174.750 174.700 0.105 0.000 1.050 75 T CA 0.402 62.570 62.100 0.113 0.000 1.011 75 T CB 1.451 70.354 68.868 0.059 0.000 1.195 75 T HN 1.281 nan 8.240 nan 0.000 0.540 76 G N 1.840 110.680 108.800 0.067 0.000 2.416 76 G HA2 0.019 3.986 3.960 0.012 0.000 0.203 76 G HA3 0.019 3.986 3.960 0.012 0.000 0.203 76 G C -2.640 172.283 174.900 0.038 0.000 1.227 76 G CA -0.373 44.757 45.100 0.049 0.000 1.041 76 G HN 0.829 nan 8.290 nan 0.000 0.546 77 P HA 0.337 nan 4.420 nan 0.000 0.270 77 P C 0.575 177.880 177.300 0.009 0.000 1.223 77 P CA 0.139 63.246 63.100 0.012 0.000 0.785 77 P CB 1.157 32.859 31.700 0.003 0.000 0.923 78 E N 1.544 121.742 120.200 -0.002 0.000 2.058 78 E HA -0.165 4.193 4.350 0.012 0.000 0.194 78 E C -0.079 176.506 176.600 -0.025 0.000 0.997 78 E CA 1.624 58.019 56.400 -0.008 0.000 0.801 78 E CB -0.147 29.544 29.700 -0.015 0.000 0.746 78 E HN 0.568 nan 8.360 nan 0.000 0.450 79 N N -1.628 117.047 118.700 -0.041 0.000 2.321 79 N HA 0.441 5.189 4.740 0.012 0.000 0.290 79 N C -1.845 173.638 175.510 -0.044 0.000 1.212 79 N CA -0.810 52.207 53.050 -0.056 0.000 0.767 79 N CB 2.621 41.054 38.487 -0.090 0.000 1.494 79 N HN -0.223 nan 8.380 nan 0.000 0.479 80 V N 0.952 120.844 119.914 -0.037 0.000 2.394 80 V HA 0.405 4.532 4.120 0.012 0.000 0.282 80 V C 0.057 176.152 176.094 0.002 0.000 1.031 80 V CA -0.573 61.717 62.300 -0.016 0.000 0.881 80 V CB 1.004 32.820 31.823 -0.012 0.000 0.982 80 V HN 0.599 nan 8.190 nan 0.000 0.451 81 R N 5.261 125.770 120.500 0.014 0.000 2.229 81 R HA 0.626 4.973 4.340 0.012 0.000 0.332 81 R C -1.136 175.219 176.300 0.091 0.000 0.989 81 R CA -0.398 55.737 56.100 0.058 0.000 0.842 81 R CB 0.599 30.927 30.300 0.047 0.000 1.119 81 R HN 0.729 nan 8.270 nan 0.000 0.456 82 I N 3.817 124.473 120.570 0.144 0.000 2.362 82 I HA 0.259 4.437 4.170 0.012 0.000 0.289 82 I C -0.300 175.915 176.117 0.163 0.000 0.994 82 I CA -0.732 60.635 61.300 0.111 0.000 1.158 82 I CB 2.254 40.285 38.000 0.051 0.000 1.315 82 I HN 0.530 nan 8.210 nan 0.000 0.451 83 T N 5.686 120.296 114.554 0.093 0.000 2.749 83 T HA 0.395 4.752 4.350 0.012 0.000 0.287 83 T C -0.037 174.682 174.700 0.031 0.000 0.970 83 T CA -0.482 61.667 62.100 0.082 0.000 0.980 83 T CB 1.453 70.350 68.868 0.048 0.000 0.924 83 T HN 0.197 nan 8.240 nan 0.000 0.456 84 V N 4.378 124.316 119.914 0.040 0.000 2.383 84 V HA 0.213 4.340 4.120 0.012 0.000 0.275 84 V C 0.759 176.825 176.094 -0.047 0.000 1.036 84 V CA -0.905 61.376 62.300 -0.032 0.000 0.889 84 V CB 0.679 32.472 31.823 -0.051 0.000 0.985 84 V HN 0.857 nan 8.190 nan 0.000 0.459 85 E N 2.864 123.024 120.200 -0.067 0.000 2.458 85 E HA 0.432 4.790 4.350 0.012 0.000 0.264 85 E C 0.609 177.142 176.600 -0.113 0.000 1.097 85 E CA 0.799 57.148 56.400 -0.085 0.000 0.973 85 E CB 0.570 30.219 29.700 -0.086 0.000 0.963 85 E HN 1.047 nan 8.360 nan 0.000 0.451 86 G N 0.385 109.098 108.800 -0.144 0.000 2.333 86 G HA2 -0.022 3.946 3.960 0.012 0.000 0.330 86 G HA3 -0.022 3.946 3.960 0.012 0.000 0.330 86 G C -1.472 173.339 174.900 -0.148 0.000 1.465 86 G CA -1.148 43.846 45.100 -0.177 0.000 0.996 86 G HN 0.270 nan 8.290 nan 0.000 0.655 87 Y N 0.632 120.933 120.300 0.002 0.000 2.607 87 Y HA 0.309 4.866 4.550 0.012 0.000 0.348 87 Y C 2.119 178.009 175.900 -0.016 0.000 1.261 87 Y CA 0.701 58.799 58.100 -0.002 0.000 1.480 87 Y CB 1.012 39.483 38.460 0.019 0.000 1.358 87 Y HN 0.756 nan 8.280 nan 0.000 0.630 88 S N -1.989 113.810 115.700 0.164 0.000 2.582 88 S HA 0.030 4.508 4.470 0.012 0.000 0.234 88 S C 1.347 175.959 174.600 0.020 0.000 0.961 88 S CA 0.105 58.327 58.200 0.036 0.000 0.953 88 S CB -0.528 62.659 63.200 -0.022 0.000 0.800 88 S HN 0.630 nan 8.310 nan 0.000 0.471 89 S N 1.972 117.710 115.700 0.064 0.000 2.371 89 S HA -0.021 4.456 4.470 0.012 0.000 0.224 89 S C 1.706 176.338 174.600 0.052 0.000 1.029 89 S CA 0.673 58.898 58.200 0.042 0.000 0.978 89 S CB -0.749 62.478 63.200 0.046 0.000 0.833 89 S HN 0.440 nan 8.310 nan 0.000 0.466 90 L N 2.206 123.479 121.223 0.083 0.000 1.994 90 L HA 0.022 4.370 4.340 0.012 0.000 0.208 90 L C 2.503 179.422 176.870 0.082 0.000 1.071 90 L CA 2.126 57.023 54.840 0.096 0.000 0.745 90 L CB -0.936 41.204 42.059 0.135 0.000 0.892 90 L HN 0.303 nan 8.230 nan 0.000 0.431 91 K N -0.040 120.394 120.400 0.057 0.000 2.015 91 K HA -0.293 4.034 4.320 0.012 0.000 0.216 91 K C 1.948 178.579 176.600 0.052 0.000 1.052 91 K CA 2.505 58.819 56.287 0.044 0.000 0.937 91 K CB -0.550 31.884 32.500 -0.110 0.000 0.719 91 K HN 0.635 nan 8.250 nan 0.000 0.446 92 N N -0.169 118.512 118.700 -0.031 0.000 2.061 92 N HA -0.199 4.548 4.740 0.012 0.000 0.193 92 N C 1.868 177.415 175.510 0.061 0.000 1.030 92 N CA 1.244 54.281 53.050 -0.022 0.000 0.856 92 N CB -0.177 38.285 38.487 -0.041 0.000 1.023 92 N HN 0.341 nan 8.380 nan 0.000 0.424 93 A N 0.748 123.603 122.820 0.058 0.000 1.968 93 A HA -0.029 4.299 4.320 0.012 0.000 0.217 93 A C 2.418 180.049 177.584 0.078 0.000 1.169 93 A CA 0.851 52.920 52.037 0.054 0.000 0.638 93 A CB -0.451 18.569 19.000 0.033 0.000 0.812 93 A HN 0.087 nan 8.150 nan 0.000 0.446 94 V N -1.282 118.703 119.914 0.120 0.000 2.270 94 V HA -0.199 3.928 4.120 0.012 0.000 0.245 94 V C 2.267 178.457 176.094 0.160 0.000 1.043 94 V CA 1.958 64.334 62.300 0.127 0.000 1.014 94 V CB -0.926 30.985 31.823 0.147 0.000 0.645 94 V HN 0.541 nan 8.190 nan 0.000 0.447 95 F N 0.723 120.679 119.950 0.010 0.000 2.126 95 F HA -0.159 4.375 4.527 0.011 0.000 0.299 95 F C 2.468 178.303 175.800 0.059 0.000 1.096 95 F CA 1.741 59.761 58.000 0.035 0.000 1.255 95 F CB -0.572 38.357 39.000 -0.117 0.000 0.997 95 F HN 0.220 nan 8.300 nan 0.000 0.479 96 E N -0.438 119.871 120.200 0.182 0.000 2.085 96 E HA -0.279 4.079 4.350 0.012 0.000 0.194 96 E C 2.086 178.726 176.600 0.067 0.000 0.994 96 E CA 1.513 57.972 56.400 0.098 0.000 0.801 96 E CB -0.161 29.572 29.700 0.055 0.000 0.743 96 E HN 0.264 nan 8.360 nan 0.000 0.453 97 E N 0.979 121.207 120.200 0.047 0.000 2.072 97 E HA -0.133 4.224 4.350 0.012 0.000 0.191 97 E C 1.850 178.412 176.600 -0.062 0.000 0.985 97 E CA 0.906 57.306 56.400 -0.001 0.000 0.801 97 E CB -0.176 29.524 29.700 0.001 0.000 0.750 97 E HN 0.223 nan 8.360 nan 0.000 0.452 98 I N 0.234 120.750 120.570 -0.089 0.000 2.163 98 I HA -0.240 3.938 4.170 0.012 0.000 0.243 98 I C 2.404 178.345 176.117 -0.294 0.000 1.085 98 I CA 1.370 62.492 61.300 -0.297 0.000 1.347 98 I CB -0.782 37.001 38.000 -0.362 0.000 1.044 98 I HN 0.291 nan 8.210 nan 0.000 0.408 99 G N 0.956 109.774 108.800 0.031 0.000 2.505 99 G HA2 -0.296 3.672 3.960 0.012 0.000 0.220 99 G HA3 -0.296 3.672 3.960 0.012 0.000 0.220 99 G C 1.733 176.611 174.900 -0.036 0.000 1.145 99 G CA 1.087 46.252 45.100 0.110 0.000 0.761 99 G HN 0.373 nan 8.290 nan 0.000 0.571 100 K N -0.119 120.251 120.400 -0.050 0.000 2.062 100 K HA 0.035 4.362 4.320 0.012 0.000 0.205 100 K C 2.530 179.073 176.600 -0.094 0.000 1.051 100 K CA 0.900 57.155 56.287 -0.053 0.000 0.941 100 K CB -0.052 32.430 32.500 -0.029 0.000 0.719 100 K HN 0.043 nan 8.250 nan 0.000 0.440 101 K N 0.382 120.689 120.400 -0.154 0.000 2.186 101 K HA 0.063 4.390 4.320 0.012 0.000 0.202 101 K C 2.006 178.475 176.600 -0.218 0.000 1.052 101 K CA 0.899 57.097 56.287 -0.147 0.000 0.965 101 K CB 0.081 32.509 32.500 -0.121 0.000 0.746 101 K HN 0.100 nan 8.250 nan 0.000 0.457 102 A N 1.300 123.838 122.820 -0.471 0.000 1.970 102 A HA -0.107 4.220 4.320 0.012 0.000 0.216 102 A C 1.153 178.590 177.584 -0.244 0.000 1.170 102 A CA 1.820 53.548 52.037 -0.516 0.000 0.645 102 A CB -0.085 18.341 19.000 -0.956 0.000 0.816 102 A HN 0.506 nan 8.150 nan 0.000 0.447 103 E N -3.298 116.792 120.200 -0.184 0.000 4.273 103 E HA -0.153 4.204 4.350 0.012 0.000 0.390 103 E C 0.221 176.790 176.600 -0.052 0.000 0.590 103 E CA 0.572 56.916 56.400 -0.093 0.000 1.435 103 E CB -2.314 27.343 29.700 -0.072 0.000 1.844 103 E HN 1.192 nan 8.360 nan 0.000 0.369 104 A N 1.365 124.132 122.820 -0.089 0.000 2.264 104 A HA 0.686 5.013 4.320 0.012 0.000 0.304 104 A C 0.030 177.791 177.584 0.295 0.000 1.100 104 A CA 0.164 52.244 52.037 0.072 0.000 0.839 104 A CB 1.208 20.210 19.000 0.004 0.000 1.121 104 A HN 0.363 nan 8.150 nan 0.000 0.496 105 K N 0.141 120.762 120.400 0.368 0.000 2.466 105 K HA 0.423 4.751 4.320 0.012 0.000 0.260 105 K C -1.241 175.510 176.600 0.252 0.000 1.011 105 K CA -0.264 56.206 56.287 0.306 0.000 0.871 105 K CB 1.040 33.614 32.500 0.123 0.000 1.404 105 K HN 0.532 nan 8.250 nan 0.000 0.450 106 D N 0.306 120.710 120.400 0.006 0.000 2.708 106 D HA -0.182 4.466 4.640 0.012 0.000 0.236 106 D C -0.750 175.549 176.300 -0.001 0.000 1.146 106 D CA 1.222 55.185 54.000 -0.061 0.000 0.662 106 D CB -1.548 39.227 40.800 -0.042 0.000 1.059 106 D HN 0.481 nan 8.370 nan 0.000 0.428 107 F N -1.311 118.680 119.950 0.068 0.000 2.541 107 F HA 0.707 5.240 4.527 0.010 0.000 0.331 107 F C 0.571 176.432 175.800 0.102 0.000 1.057 107 F CA -1.205 56.828 58.000 0.055 0.000 0.975 107 F CB 1.124 40.220 39.000 0.161 0.000 1.246 107 F HN -0.262 nan 8.300 nan 0.000 0.484 108 E N 0.807 121.174 120.200 0.279 0.000 2.214 108 E HA 0.665 5.022 4.350 0.012 0.000 0.274 108 E C -1.085 175.629 176.600 0.190 0.000 0.977 108 E CA -1.183 55.312 56.400 0.159 0.000 0.827 108 E CB 1.943 31.660 29.700 0.028 0.000 1.130 108 E HN 0.846 nan 8.360 nan 0.000 0.394 109 A N 2.788 125.597 122.820 -0.018 0.000 2.414 109 A HA 0.695 5.023 4.320 0.012 0.000 0.306 109 A C -1.508 175.862 177.584 -0.357 0.000 1.054 109 A CA -0.575 51.383 52.037 -0.131 0.000 0.724 109 A CB 0.656 19.482 19.000 -0.291 0.000 1.267 109 A HN 0.483 nan 8.150 nan 0.000 0.418 110 F N 1.226 121.203 119.950 0.045 0.000 2.518 110 F HA 0.479 5.015 4.527 0.013 0.000 0.323 110 F C 0.339 176.085 175.800 -0.090 0.000 1.129 110 F CA -0.741 57.254 58.000 -0.008 0.000 0.920 110 F CB 2.305 41.318 39.000 0.023 0.000 1.160 110 F HN 0.478 nan 8.300 nan 0.000 0.440 111 V N 5.162 125.019 119.914 -0.096 0.000 2.555 111 V HA 0.391 4.519 4.120 0.012 0.000 0.286 111 V C 0.102 176.158 176.094 -0.062 0.000 1.044 111 V CA 0.056 62.236 62.300 -0.200 0.000 1.026 111 V CB 1.204 32.718 31.823 -0.514 0.000 0.981 111 V HN 0.774 nan 8.190 nan 0.000 0.480 112 V N 2.303 122.207 119.914 -0.016 0.000 3.604 112 V HA 0.569 4.697 4.120 0.012 0.000 0.277 112 V C 0.538 176.612 176.094 -0.032 0.000 1.399 112 V CA 0.167 62.472 62.300 0.009 0.000 1.034 112 V CB -0.603 31.234 31.823 0.023 0.000 0.824 112 V HN 0.865 nan 8.190 nan 0.000 0.439 113 K N 1.153 121.498 120.400 -0.091 0.000 2.542 113 K HA 0.610 4.938 4.320 0.012 0.000 0.259 113 K C -1.021 175.360 176.600 -0.365 0.000 0.932 113 K CA 0.125 56.263 56.287 -0.248 0.000 0.820 113 K CB 2.632 34.977 32.500 -0.259 0.000 1.345 113 K HN 0.447 nan 8.250 nan 0.000 0.432 114 T N -0.609 113.655 114.554 -0.483 0.000 2.893 114 T HA 0.739 5.097 4.350 0.012 0.000 0.291 114 T C -0.710 173.548 174.700 -0.738 0.000 1.028 114 T CA -0.686 61.148 62.100 -0.443 0.000 0.995 114 T CB 0.696 69.495 68.868 -0.114 0.000 1.051 114 T HN 0.262 nan 8.240 nan 0.000 0.470 115 F N 0.347 120.341 119.950 0.074 0.000 2.563 115 F HA 0.853 5.388 4.527 0.012 0.000 0.316 115 F C 1.028 176.795 175.800 -0.055 0.000 1.076 115 F CA -0.052 57.989 58.000 0.069 0.000 0.921 115 F CB 2.229 41.328 39.000 0.165 0.000 1.209 115 F HN 1.246 nan 8.300 nan 0.000 0.462 116 G N 0.868 109.668 108.800 -0.000 0.000 2.337 116 G HA2 0.299 4.267 3.960 0.012 0.000 0.197 116 G HA3 0.299 4.267 3.960 0.012 0.000 0.197 116 G C -1.143 173.589 174.900 -0.280 0.000 1.238 116 G CA -0.497 44.252 45.100 -0.586 0.000 1.119 116 G HN 0.947 nan 8.290 nan 0.000 0.514 117 T N -1.371 112.998 114.554 -0.308 0.000 2.924 117 T HA 0.654 5.012 4.350 0.012 0.000 0.291 117 T C -0.193 174.438 174.700 -0.115 0.000 1.045 117 T CA -0.354 61.668 62.100 -0.129 0.000 1.015 117 T CB 2.170 71.003 68.868 -0.058 0.000 1.103 117 T HN 1.603 nan 8.240 nan 0.000 0.496 118 L N 3.814 124.991 121.223 -0.076 0.000 2.477 118 L HA 0.351 4.699 4.340 0.012 0.000 0.272 118 L C -2.163 174.647 176.870 -0.100 0.000 1.157 118 L CA -1.181 53.625 54.840 -0.057 0.000 0.889 118 L CB -0.170 41.878 42.059 -0.019 0.000 1.158 118 L HN 0.448 nan 8.230 nan 0.000 0.473 119 P HA 0.113 nan 4.420 nan 0.000 0.274 119 P C -0.149 176.924 177.300 -0.378 0.000 1.237 119 P CA -0.251 62.631 63.100 -0.364 0.000 0.793 119 P CB 0.795 31.932 31.700 -0.938 0.000 0.977 120 E N 0.430 120.427 120.200 -0.338 0.000 2.028 120 E HA -0.080 4.277 4.350 0.012 0.000 0.190 120 E C 0.319 176.559 176.600 -0.599 0.000 0.984 120 E CA 1.233 57.425 56.400 -0.346 0.000 0.800 120 E CB 0.049 29.633 29.700 -0.194 0.000 0.758 120 E HN 0.446 nan 8.360 nan 0.000 0.448 121 K N -0.058 120.013 120.400 -0.549 0.000 2.208 121 K HA 0.285 4.612 4.320 0.012 0.000 0.247 121 K C -0.613 175.654 176.600 -0.554 0.000 0.953 121 K CA -0.581 55.377 56.287 -0.549 0.000 0.837 121 K CB 1.137 33.522 32.500 -0.191 0.000 1.131 121 K HN -0.083 nan 8.250 nan 0.000 0.431 122 F N 0.902 120.854 119.950 0.004 0.000 2.684 122 F HA 0.216 4.751 4.527 0.014 0.000 0.298 122 F C -0.259 175.733 175.800 0.320 0.000 1.120 122 F CA -0.515 57.541 58.000 0.093 0.000 1.332 122 F CB 0.212 39.238 39.000 0.042 0.000 0.986 122 F HN 0.391 nan 8.300 nan 0.000 0.524 123 E N 3.028 123.468 120.200 0.399 0.000 2.014 123 E HA 0.226 4.584 4.350 0.012 0.000 0.275 123 E C -2.309 174.432 176.600 0.235 0.000 0.997 123 E CA -2.173 54.389 56.400 0.270 0.000 0.804 123 E CB 0.463 30.251 29.700 0.146 0.000 1.090 123 E HN -0.009 nan 8.360 nan 0.000 0.401 124 P HA 0.003 nan 4.420 nan 0.000 0.272 124 P C -0.120 177.060 177.300 -0.200 0.000 1.223 124 P CA -0.053 62.808 63.100 -0.399 0.000 0.784 124 P CB 1.302 32.724 31.700 -0.463 0.000 0.923 125 Q N 0.299 119.959 119.800 -0.234 0.000 2.061 125 Q HA 0.039 4.386 4.340 0.012 0.000 0.195 125 Q C 0.180 176.110 176.000 -0.116 0.000 0.967 125 Q CA 1.242 56.976 55.803 -0.116 0.000 0.829 125 Q CB 0.003 28.696 28.738 -0.075 0.000 0.900 125 Q HN 0.557 nan 8.270 nan 0.000 0.450 126 T N 0.322 114.774 114.554 -0.170 0.000 2.887 126 T HA 0.634 4.992 4.350 0.012 0.000 0.288 126 T C -0.505 174.097 174.700 -0.163 0.000 1.021 126 T CA -0.559 61.476 62.100 -0.109 0.000 1.000 126 T CB 1.720 70.572 68.868 -0.028 0.000 1.034 126 T HN 0.020 nan 8.240 nan 0.000 0.467 127 I N 2.172 122.698 120.570 -0.074 0.000 2.476 127 I HA 0.436 4.613 4.170 0.012 0.000 0.281 127 I C -0.095 176.042 176.117 0.033 0.000 1.040 127 I CA -0.637 60.630 61.300 -0.054 0.000 1.094 127 I CB 1.487 39.459 38.000 -0.047 0.000 1.219 127 I HN 0.322 nan 8.210 nan 0.000 0.450 128 R N 5.796 126.366 120.500 0.118 0.000 2.387 128 R HA 0.760 5.107 4.340 0.012 0.000 0.314 128 R C -1.673 174.721 176.300 0.157 0.000 0.958 128 R CA -0.501 55.693 56.100 0.156 0.000 0.846 128 R CB 1.955 32.396 30.300 0.235 0.000 1.147 128 R HN 0.392 nan 8.270 nan 0.000 0.447 129 V N 3.815 123.790 119.914 0.100 0.000 2.448 129 V HA 0.449 4.577 4.120 0.012 0.000 0.295 129 V C -0.484 175.695 176.094 0.141 0.000 1.025 129 V CA -0.500 61.866 62.300 0.109 0.000 0.859 129 V CB 2.075 33.910 31.823 0.020 0.000 0.988 129 V HN 0.874 nan 8.190 nan 0.000 0.431 130 T N 3.846 118.513 114.554 0.187 0.000 2.893 130 T HA 0.419 4.776 4.350 0.012 0.000 0.291 130 T C -0.465 174.328 174.700 0.156 0.000 1.028 130 T CA -0.806 61.385 62.100 0.151 0.000 0.995 130 T CB 1.890 70.792 68.868 0.057 0.000 1.051 130 T HN 0.625 nan 8.240 nan 0.000 0.470 131 K N 2.552 122.966 120.400 0.023 0.000 2.339 131 K HA 0.218 4.546 4.320 0.012 0.000 0.286 131 K C 0.475 176.893 176.600 -0.304 0.000 1.050 131 K CA -0.485 55.550 56.287 -0.420 0.000 0.956 131 K CB 0.226 32.500 32.500 -0.376 0.000 0.990 131 K HN 0.362 nan 8.250 nan 0.000 0.475 132 I N 1.786 122.137 120.570 -0.365 0.000 2.512 132 I HA -0.064 4.113 4.170 0.012 0.000 0.247 132 I C 1.213 177.204 176.117 -0.210 0.000 1.094 132 I CA 0.924 62.101 61.300 -0.204 0.000 1.427 132 I CB -1.076 36.848 38.000 -0.126 0.000 1.149 132 I HN 0.809 nan 8.210 nan 0.000 0.438 133 S N -0.361 115.171 115.700 -0.279 0.000 3.070 133 S HA 0.297 4.774 4.470 0.012 0.000 0.320 133 S C -0.299 174.128 174.600 -0.288 0.000 1.215 133 S CA -0.805 57.264 58.200 -0.219 0.000 0.956 133 S CB 1.802 64.925 63.200 -0.128 0.000 1.337 133 S HN 0.084 nan 8.310 nan 0.000 0.639 134 K N 1.285 121.574 120.400 -0.184 0.000 2.412 134 K HA 0.141 4.469 4.320 0.012 0.000 0.284 134 K C -0.408 176.098 176.600 -0.156 0.000 1.046 134 K CA 0.513 56.698 56.287 -0.170 0.000 0.999 134 K CB -0.434 32.011 32.500 -0.091 0.000 0.941 134 K HN 0.587 nan 8.250 nan 0.000 0.474 135 N N 1.173 119.762 118.700 -0.185 0.000 2.828 135 N HA -0.238 4.510 4.740 0.012 0.000 0.248 135 N C -1.090 174.403 175.510 -0.028 0.000 1.044 135 N CA 0.924 53.935 53.050 -0.064 0.000 0.851 135 N CB -1.053 37.455 38.487 0.035 0.000 1.136 135 N HN 0.441 nan 8.380 nan 0.000 0.572 136 L N 0.406 121.483 121.223 -0.242 0.000 2.376 136 L HA 0.655 5.002 4.340 0.012 0.000 0.275 136 L C -1.233 175.386 176.870 -0.418 0.000 0.987 136 L CA -0.540 54.196 54.840 -0.173 0.000 0.828 136 L CB 0.912 42.896 42.059 -0.126 0.000 1.249 136 L HN 0.011 nan 8.230 nan 0.000 0.409 137 F N 2.124 122.040 119.950 -0.057 0.000 2.551 137 F HA 0.553 5.086 4.527 0.011 0.000 0.316 137 F C 0.230 176.029 175.800 -0.002 0.000 1.089 137 F CA -0.663 57.306 58.000 -0.052 0.000 0.915 137 F CB 2.449 41.387 39.000 -0.103 0.000 1.186 137 F HN 0.487 nan 8.300 nan 0.000 0.456 138 S N 2.228 118.039 115.700 0.185 0.000 2.411 138 S HA 0.587 5.065 4.470 0.012 0.000 0.294 138 S C -0.889 173.834 174.600 0.204 0.000 1.115 138 S CA -0.630 57.682 58.200 0.185 0.000 1.071 138 S CB 0.535 63.829 63.200 0.156 0.000 0.967 138 S HN 0.382 nan 8.310 nan 0.000 0.488 139 V N 5.928 125.955 119.914 0.188 0.000 2.334 139 V HA 0.363 4.490 4.120 0.012 0.000 0.267 139 V C -0.334 175.896 176.094 0.227 0.000 1.040 139 V CA -0.688 61.709 62.300 0.163 0.000 0.866 139 V CB -0.205 31.668 31.823 0.083 0.000 1.019 139 V HN 0.873 nan 8.190 nan 0.000 0.468 140 F N 7.048 127.051 119.950 0.089 0.000 2.411 140 F HA 0.659 5.194 4.527 0.012 0.000 0.350 140 F C -0.430 175.404 175.800 0.056 0.000 1.114 140 F CA -0.862 57.203 58.000 0.109 0.000 1.135 140 F CB 0.800 39.858 39.000 0.096 0.000 1.120 140 F HN 0.301 nan 8.300 nan 0.000 0.495 141 L N 7.123 127.931 121.223 -0.692 0.000 2.325 141 L HA 0.519 4.866 4.340 0.012 0.000 0.281 141 L C -0.146 176.102 176.870 -1.038 0.000 1.004 141 L CA -0.999 53.389 54.840 -0.753 0.000 0.823 141 L CB 1.383 43.182 42.059 -0.432 0.000 1.236 141 L HN 0.479 nan 8.230 nan 0.000 0.415 142 R N 2.674 122.620 120.500 -0.923 0.000 2.254 142 R HA 0.543 4.890 4.340 0.012 0.000 0.318 142 R C -1.264 174.698 176.300 -0.563 0.000 1.031 142 R CA -0.303 55.476 56.100 -0.535 0.000 0.905 142 R CB 0.909 31.070 30.300 -0.231 0.000 1.050 142 R HN 0.308 nan 8.270 nan 0.000 0.456 143 F N 4.378 124.308 119.950 -0.033 0.000 2.523 143 F HA 0.394 4.928 4.527 0.012 0.000 0.329 143 F C -1.047 174.764 175.800 0.018 0.000 1.061 143 F CA -2.271 55.727 58.000 -0.003 0.000 0.967 143 F CB 1.232 40.235 39.000 0.005 0.000 1.218 143 F HN 0.405 nan 8.300 nan 0.000 0.480 144 P HA -0.194 nan 4.420 nan 0.000 0.217 144 P C 0.785 178.155 177.300 0.117 0.000 1.148 144 P CA 1.799 64.970 63.100 0.117 0.000 0.828 144 P CB 0.116 31.868 31.700 0.087 0.000 0.783 145 D N -3.205 117.276 120.400 0.135 0.000 2.338 145 D HA 0.054 4.701 4.640 0.012 0.000 0.208 145 D C 0.922 177.307 176.300 0.140 0.000 0.997 145 D CA 0.887 54.946 54.000 0.099 0.000 0.880 145 D CB -0.197 40.626 40.800 0.039 0.000 0.980 145 D HN 0.085 nan 8.370 nan 0.000 0.509 146 T N -1.648 113.033 114.554 0.212 0.000 2.637 146 T HA 0.460 4.817 4.350 0.012 0.000 0.303 146 T C -2.097 172.842 174.700 0.399 0.000 1.288 146 T CA -0.875 61.383 62.100 0.264 0.000 1.040 146 T CB 0.689 69.636 68.868 0.132 0.000 1.644 146 T HN 0.167 nan 8.240 nan 0.000 0.480 147 Y N -0.066 120.384 120.300 0.251 0.000 2.442 147 Y HA 0.833 5.390 4.550 0.012 0.000 0.344 147 Y C -1.644 174.421 175.900 0.276 0.000 0.976 147 Y CA -1.073 57.174 58.100 0.244 0.000 1.040 147 Y CB 1.375 40.055 38.460 0.366 0.000 1.228 147 Y HN 0.354 nan 8.280 nan 0.000 0.451 148 V N 3.450 123.455 119.914 0.152 0.000 2.487 148 V HA 0.461 4.588 4.120 0.012 0.000 0.298 148 V C -0.527 175.725 176.094 0.263 0.000 1.028 148 V CA -0.697 61.673 62.300 0.116 0.000 0.860 148 V CB 1.818 33.762 31.823 0.203 0.000 0.991 148 V HN 0.951 nan 8.190 nan 0.000 0.427 149 T N 6.439 121.228 114.554 0.393 0.000 2.749 149 T HA 0.678 5.035 4.350 0.012 0.000 0.287 149 T C -0.350 174.520 174.700 0.284 0.000 0.970 149 T CA -0.289 62.089 62.100 0.463 0.000 0.980 149 T CB 0.678 69.936 68.868 0.650 0.000 0.924 149 T HN 0.398 nan 8.240 nan 0.000 0.456 150 L N 3.914 125.254 121.223 0.195 0.000 2.305 150 L HA 0.457 4.805 4.340 0.012 0.000 0.284 150 L C 0.422 177.353 176.870 0.103 0.000 1.013 150 L CA -0.780 54.107 54.840 0.078 0.000 0.819 150 L CB 0.910 42.980 42.059 0.020 0.000 1.227 150 L HN 0.570 nan 8.230 nan 0.000 0.417 151 N N 4.967 123.707 118.700 0.067 0.000 2.408 151 N HA 0.455 5.203 4.740 0.012 0.000 0.257 151 N C -0.925 174.611 175.510 0.043 0.000 1.064 151 N CA -0.312 52.794 53.050 0.093 0.000 0.952 151 N CB 1.105 39.665 38.487 0.122 0.000 1.093 151 N HN 0.461 nan 8.380 nan 0.000 0.490 152 M N 2.990 122.630 119.600 0.067 0.000 2.243 152 M HA 0.270 4.758 4.480 0.012 0.000 0.324 152 M C -0.824 175.535 176.300 0.099 0.000 1.031 152 M CA -0.960 54.371 55.300 0.051 0.000 0.949 152 M CB 2.050 34.648 32.600 -0.003 0.000 1.615 152 M HN 0.299 nan 8.290 nan 0.000 0.430 153 L N 4.505 125.804 121.223 0.127 0.000 2.290 153 L HA 0.460 4.807 4.340 0.012 0.000 0.284 153 L C -1.290 175.710 176.870 0.216 0.000 1.078 153 L CA -0.216 54.722 54.840 0.162 0.000 0.815 153 L CB 0.596 42.752 42.059 0.162 0.000 1.162 153 L HN 0.539 nan 8.230 nan 0.000 0.435 154 L N 6.240 127.587 121.223 0.207 0.000 2.289 154 L HA 0.560 4.907 4.340 0.012 0.000 0.285 154 L C -0.022 177.106 176.870 0.429 0.000 1.049 154 L CA 0.196 55.189 54.840 0.256 0.000 0.804 154 L CB 1.177 43.305 42.059 0.115 0.000 1.195 154 L HN 0.592 nan 8.230 nan 0.000 0.428 155 R N 2.578 123.307 120.500 0.381 0.000 2.628 155 R HA 0.494 4.842 4.340 0.012 0.000 0.288 155 R C -0.912 175.329 176.300 -0.099 0.000 0.980 155 R CA -0.932 55.292 56.100 0.206 0.000 0.891 155 R CB 2.194 32.659 30.300 0.275 0.000 1.188 155 R HN 0.370 nan 8.270 nan 0.000 0.450 156 K N 2.406 122.473 120.400 -0.555 0.000 2.575 156 K HA 0.174 4.502 4.320 0.012 0.000 0.236 156 K C -1.249 175.191 176.600 -0.267 0.000 0.976 156 K CA -0.409 55.553 56.287 -0.541 0.000 0.985 156 K CB 1.258 33.119 32.500 -1.066 0.000 1.198 156 K HN 0.392 nan 8.250 nan 0.000 0.464 157 E N 2.745 122.887 120.200 -0.096 0.000 2.167 157 E HA 0.316 4.674 4.350 0.012 0.000 0.284 157 E C -1.147 175.450 176.600 -0.005 0.000 1.016 157 E CA -0.309 56.078 56.400 -0.022 0.000 0.817 157 E CB 0.870 30.584 29.700 0.024 0.000 1.080 157 E HN 0.364 nan 8.360 nan 0.000 0.397 158 R N 2.392 122.915 120.500 0.038 0.000 2.764 158 R HA 0.426 4.774 4.340 0.012 0.000 0.270 158 R C -1.143 175.233 176.300 0.125 0.000 1.014 158 R CA -0.740 55.409 56.100 0.082 0.000 0.904 158 R CB 1.249 31.628 30.300 0.132 0.000 1.236 158 R HN 0.478 nan 8.270 nan 0.000 0.466 159 N N 1.165 119.952 118.700 0.144 0.000 2.411 159 N HA 0.194 4.942 4.740 0.012 0.000 0.259 159 N C -0.589 175.032 175.510 0.186 0.000 1.103 159 N CA 0.023 53.154 53.050 0.135 0.000 0.954 159 N CB 1.188 39.738 38.487 0.104 0.000 1.085 159 N HN 0.332 nan 8.380 nan 0.000 0.485 160 V N 0.021 119.999 119.914 0.107 0.000 2.994 160 V HA 0.537 4.665 4.120 0.012 0.000 0.318 160 V C 0.318 176.431 176.094 0.032 0.000 1.085 160 V CA -0.899 61.421 62.300 0.034 0.000 0.998 160 V CB 1.602 33.408 31.823 -0.028 0.000 1.063 160 V HN 0.150 nan 8.190 nan 0.000 0.447 161 V N 2.675 122.604 119.914 0.025 0.000 2.455 161 V HA 0.419 4.546 4.120 0.012 0.000 0.273 161 V C 0.075 176.188 176.094 0.030 0.000 1.045 161 V CA 0.057 62.379 62.300 0.037 0.000 0.976 161 V CB 1.016 32.867 31.823 0.047 0.000 0.993 161 V HN 0.722 nan 8.190 nan 0.000 0.475 162 V N 6.304 126.228 119.914 0.017 0.000 2.680 162 V HA 0.431 4.558 4.120 0.012 0.000 0.309 162 V C 0.012 176.104 176.094 -0.003 0.000 1.052 162 V CA -0.824 61.482 62.300 0.010 0.000 0.908 162 V CB 2.197 34.027 31.823 0.011 0.000 1.001 162 V HN 0.635 nan 8.190 nan 0.000 0.431 163 L N 3.824 125.040 121.223 -0.012 0.000 2.455 163 L HA 0.208 4.555 4.340 0.012 0.000 0.272 163 L C 1.303 178.160 176.870 -0.021 0.000 1.174 163 L CA 0.125 54.951 54.840 -0.024 0.000 0.869 163 L CB 0.479 42.513 42.059 -0.042 0.000 1.130 163 L HN 0.726 nan 8.230 nan 0.000 0.474 164 K N 2.985 123.374 120.400 -0.020 0.000 2.243 164 K HA 0.035 4.362 4.320 0.012 0.000 0.201 164 K C 0.228 176.818 176.600 -0.017 0.000 1.051 164 K CA 0.705 56.983 56.287 -0.014 0.000 0.970 164 K CB 0.259 32.752 32.500 -0.011 0.000 0.755 164 K HN 0.575 nan 8.250 nan 0.000 0.465 165 R N -0.298 120.186 120.500 -0.026 0.000 2.764 165 R HA 0.297 4.644 4.340 0.012 0.000 0.270 165 R C -1.364 174.905 176.300 -0.051 0.000 1.014 165 R CA -1.046 55.038 56.100 -0.027 0.000 0.904 165 R CB 0.373 30.664 30.300 -0.014 0.000 1.236 165 R HN -0.249 nan 8.270 nan 0.000 0.466 166 N N 1.185 119.852 118.700 -0.054 0.000 2.492 166 N HA 0.274 5.021 4.740 0.012 0.000 0.260 166 N C -0.032 175.431 175.510 -0.078 0.000 1.215 166 N CA -0.053 52.930 53.050 -0.113 0.000 0.923 166 N CB 0.509 38.958 38.487 -0.063 0.000 1.092 166 N HN 0.547 nan 8.380 nan 0.000 0.448 167 I N -1.930 118.555 120.570 -0.142 0.000 2.934 167 I HA 0.621 4.799 4.170 0.012 0.000 0.306 167 I C -0.539 175.585 176.117 0.012 0.000 1.110 167 I CA -1.022 60.251 61.300 -0.045 0.000 1.019 167 I CB 2.377 40.349 38.000 -0.046 0.000 1.227 167 I HN 0.124 nan 8.210 nan 0.000 0.434 168 N N 1.960 120.723 118.700 0.104 0.000 2.457 168 N HA 0.492 5.240 4.740 0.012 0.000 0.290 168 N C -1.009 174.569 175.510 0.114 0.000 1.232 168 N CA -0.694 52.472 53.050 0.193 0.000 0.852 168 N CB 2.348 40.943 38.487 0.179 0.000 1.313 168 N HN 0.549 nan 8.380 nan 0.000 0.522 169 V N 1.485 121.471 119.914 0.120 0.000 2.557 169 V HA 0.226 4.353 4.120 0.012 0.000 0.301 169 V C 1.558 177.688 176.094 0.059 0.000 1.026 169 V CA 1.503 63.852 62.300 0.080 0.000 1.137 169 V CB -0.008 31.858 31.823 0.072 0.000 0.917 169 V HN 0.991 nan 8.190 nan 0.000 0.484 170 G N 3.827 112.657 108.800 0.049 0.000 2.217 170 G HA2 -0.200 3.768 3.960 0.012 0.000 0.246 170 G HA3 -0.200 3.768 3.960 0.012 0.000 0.246 170 G C -0.043 174.875 174.900 0.030 0.000 0.990 170 G CA 0.037 45.160 45.100 0.039 0.000 0.627 170 G HN 0.683 nan 8.290 nan 0.000 0.522 171 D N 0.728 121.147 120.400 0.032 0.000 2.424 171 D HA 0.411 5.058 4.640 0.012 0.000 0.244 171 D C 0.811 177.117 176.300 0.009 0.000 1.134 171 D CA -0.001 54.011 54.000 0.021 0.000 0.881 171 D CB 1.606 42.420 40.800 0.023 0.000 1.191 171 D HN 0.160 nan 8.370 nan 0.000 0.445 172 V N 4.263 124.179 119.914 0.003 0.000 2.555 172 V HA 0.044 4.171 4.120 0.012 0.000 0.286 172 V C 0.650 176.733 176.094 -0.018 0.000 1.044 172 V CA -0.610 61.686 62.300 -0.007 0.000 1.026 172 V CB 0.761 32.580 31.823 -0.006 0.000 0.981 172 V HN 0.341 nan 8.190 nan 0.000 0.480 173 I N 6.814 127.363 120.570 -0.034 0.000 2.533 173 I HA 0.256 4.434 4.170 0.012 0.000 0.284 173 I C 0.493 176.582 176.117 -0.046 0.000 1.109 173 I CA 0.043 61.313 61.300 -0.050 0.000 1.412 173 I CB 0.346 38.294 38.000 -0.087 0.000 1.396 173 I HN 0.689 nan 8.210 nan 0.000 0.543 174 K N 5.712 126.090 120.400 -0.037 0.000 2.306 174 K HA 0.462 4.789 4.320 0.012 0.000 0.236 174 K C 0.320 176.901 176.600 -0.032 0.000 1.013 174 K CA -0.768 55.500 56.287 -0.031 0.000 0.857 174 K CB 1.482 33.971 32.500 -0.020 0.000 1.214 174 K HN 0.388 nan 8.250 nan 0.000 0.449 175 E N 0.625 120.809 120.200 -0.026 0.000 2.209 175 E HA -0.218 4.140 4.350 0.012 0.000 0.196 175 E C 0.982 177.572 176.600 -0.018 0.000 0.993 175 E CA 1.420 57.807 56.400 -0.022 0.000 0.819 175 E CB 0.078 29.769 29.700 -0.015 0.000 0.745 175 E HN 0.542 nan 8.360 nan 0.000 0.477 176 E N 0.660 120.851 120.200 -0.015 0.000 2.358 176 E HA -0.108 4.249 4.350 0.012 0.000 0.195 176 E C 0.927 177.518 176.600 -0.014 0.000 1.010 176 E CA 0.672 57.065 56.400 -0.012 0.000 0.856 176 E CB 0.197 29.892 29.700 -0.008 0.000 0.795 176 E HN 0.171 nan 8.360 nan 0.000 0.504 177 D N -0.735 119.653 120.400 -0.021 0.000 2.289 177 D HA -0.013 4.634 4.640 0.012 0.000 0.207 177 D C 0.358 176.642 176.300 -0.026 0.000 0.966 177 D CA 0.533 54.519 54.000 -0.024 0.000 0.868 177 D CB 0.365 41.147 40.800 -0.031 0.000 0.943 177 D HN 0.127 nan 8.370 nan 0.000 0.514 178 V N -1.135 118.764 119.914 -0.026 0.000 2.823 178 V HA 0.768 4.896 4.120 0.012 0.000 0.312 178 V C -0.394 175.693 176.094 -0.012 0.000 1.072 178 V CA -1.207 61.079 62.300 -0.024 0.000 0.937 178 V CB 2.653 34.453 31.823 -0.038 0.000 1.013 178 V HN 0.034 nan 8.190 nan 0.000 0.430 179 R N 2.690 123.187 120.500 -0.005 0.000 2.930 179 R HA 0.889 5.236 4.340 0.012 0.000 0.257 179 R C -1.781 174.527 176.300 0.013 0.000 1.107 179 R CA -0.977 55.126 56.100 0.004 0.000 0.999 179 R CB 1.800 32.103 30.300 0.006 0.000 1.209 179 R HN 0.605 nan 8.270 nan 0.000 0.486 180 L N 0.739 121.975 121.223 0.021 0.000 2.307 180 L HA 0.469 4.816 4.340 0.012 0.000 0.284 180 L C -0.846 176.044 176.870 0.033 0.000 1.023 180 L CA 0.074 54.934 54.840 0.033 0.000 0.810 180 L CB 1.616 43.700 42.059 0.042 0.000 1.231 180 L HN 0.708 nan 8.230 nan 0.000 0.423 181 E N 3.456 123.678 120.200 0.038 0.000 2.314 181 E HA 0.321 4.679 4.350 0.012 0.000 0.272 181 E C -1.163 175.465 176.600 0.046 0.000 0.884 181 E CA -1.088 55.333 56.400 0.035 0.000 0.753 181 E CB 2.117 31.834 29.700 0.028 0.000 1.213 181 E HN 0.297 nan 8.360 nan 0.000 0.432 182 K N 2.762 123.188 120.400 0.043 0.000 2.379 182 K HA 0.270 4.598 4.320 0.012 0.000 0.284 182 K C -0.276 176.350 176.600 0.044 0.000 1.044 182 K CA 0.046 56.361 56.287 0.047 0.000 0.974 182 K CB 0.526 33.050 32.500 0.039 0.000 0.962 182 K HN 0.342 nan 8.250 nan 0.000 0.474 183 R N 1.861 122.392 120.500 0.051 0.000 2.774 183 R HA 0.182 4.529 4.340 0.012 0.000 0.272 183 R C -0.611 175.714 176.300 0.041 0.000 1.000 183 R CA -1.047 55.081 56.100 0.046 0.000 0.906 183 R CB 1.104 31.432 30.300 0.046 0.000 1.227 183 R HN 0.523 nan 8.270 nan 0.000 0.468 184 N N 1.122 119.846 118.700 0.039 0.000 2.399 184 N HA 0.030 4.777 4.740 0.012 0.000 0.259 184 N C 0.843 176.374 175.510 0.036 0.000 1.160 184 N CA 0.110 53.174 53.050 0.023 0.000 0.946 184 N CB 0.876 39.395 38.487 0.054 0.000 1.156 184 N HN 0.334 nan 8.380 nan 0.000 0.489 185 V N 3.652 123.557 119.914 -0.016 0.000 2.720 185 V HA -0.159 3.969 4.120 0.012 0.000 0.256 185 V C 1.252 177.456 176.094 0.184 0.000 1.082 185 V CA 1.158 63.489 62.300 0.051 0.000 1.101 185 V CB -0.848 31.005 31.823 0.051 0.000 0.693 185 V HN 0.560 nan 8.190 nan 0.000 0.479 186 F N 0.232 120.210 119.950 0.047 0.000 2.811 186 F HA 0.169 4.705 4.527 0.015 0.000 0.301 186 F C 1.813 177.606 175.800 -0.011 0.000 1.151 186 F CA 0.046 58.051 58.000 0.008 0.000 1.412 186 F CB -0.455 38.557 39.000 0.021 0.000 1.113 186 F HN 0.294 nan 8.300 nan 0.000 0.579 187 E N -0.210 120.103 120.200 0.188 0.000 2.651 187 E HA 0.253 4.610 4.350 0.012 0.000 0.208 187 E C -0.085 176.602 176.600 0.145 0.000 0.997 187 E CA 0.001 56.485 56.400 0.140 0.000 1.020 187 E CB 0.593 30.372 29.700 0.130 0.000 1.052 187 E HN 0.178 nan 8.360 nan 0.000 0.465 188 I N 1.313 121.950 120.570 0.111 0.000 2.354 188 I HA 0.214 4.391 4.170 0.012 0.000 0.292 188 I C -0.736 175.426 176.117 0.075 0.000 0.989 188 I CA -0.887 60.483 61.300 0.117 0.000 1.188 188 I CB 0.888 38.928 38.000 0.067 0.000 1.342 188 I HN -0.029 nan 8.210 nan 0.000 0.457 189 Y N 4.842 125.153 120.300 0.019 0.000 2.452 189 Y HA 0.554 5.109 4.550 0.009 0.000 0.348 189 Y C 0.881 176.777 175.900 -0.007 0.000 0.985 189 Y CA 0.168 58.273 58.100 0.009 0.000 1.214 189 Y CB 0.827 39.291 38.460 0.007 0.000 1.136 189 Y HN 0.784 nan 8.280 nan 0.000 0.523 190 G N 2.874 111.700 108.800 0.044 0.000 2.541 190 G HA2 -0.160 3.807 3.960 0.012 0.000 0.686 190 G HA3 -0.160 3.807 3.960 0.012 0.000 0.686 190 G C -1.102 173.764 174.900 -0.056 0.000 1.286 190 G CA -1.054 44.046 45.100 0.001 0.000 0.894 190 G HN 0.591 nan 8.290 nan 0.000 0.575 191 E N 1.380 121.511 120.200 -0.115 0.000 2.130 191 E HA 0.488 4.845 4.350 0.012 0.000 0.284 191 E C -1.772 174.587 176.600 -0.401 0.000 1.018 191 E CA -1.858 54.429 56.400 -0.188 0.000 0.817 191 E CB 1.217 30.814 29.700 -0.172 0.000 1.078 191 E HN 0.320 nan 8.360 nan 0.000 0.396 192 P HA 0.188 nan 4.420 nan 0.000 0.279 192 P C -0.900 175.778 177.300 -1.038 0.000 1.282 192 P CA -0.286 62.455 63.100 -0.597 0.000 0.788 192 P CB 0.605 32.043 31.700 -0.437 0.000 1.139 193 F N -1.395 118.217 119.950 -0.562 0.000 2.480 193 F HA 0.383 4.914 4.527 0.007 0.000 0.329 193 F C 0.894 176.327 175.800 -0.610 0.000 1.091 193 F CA -0.333 57.355 58.000 -0.520 0.000 0.972 193 F CB 0.920 39.798 39.000 -0.203 0.000 1.150 193 F HN 0.098 nan 8.300 nan 0.000 0.467 194 F N -0.127 119.938 119.950 0.192 0.000 2.661 194 F HA 0.298 4.831 4.527 0.010 0.000 0.306 194 F C -0.186 175.669 175.800 0.092 0.000 1.094 194 F CA -0.320 57.743 58.000 0.105 0.000 1.254 194 F CB 0.311 39.348 39.000 0.062 0.000 1.040 194 F HN 0.264 nan 8.300 nan 0.000 0.562 195 D N -1.382 119.143 120.400 0.208 0.000 2.886 195 D HA 0.264 4.911 4.640 0.012 0.000 0.216 195 D C 0.641 176.977 176.300 0.060 0.000 1.256 195 D CA -0.197 53.882 54.000 0.131 0.000 0.844 195 D CB 2.218 43.099 40.800 0.135 0.000 1.669 195 D HN -0.206 nan 8.370 nan 0.000 0.513 196 V N 1.858 121.787 119.914 0.026 0.000 2.392 196 V HA -0.185 3.943 4.120 0.012 0.000 0.249 196 V C 2.290 178.359 176.094 -0.042 0.000 1.059 196 V CA 2.251 64.538 62.300 -0.022 0.000 1.051 196 V CB -0.426 31.390 31.823 -0.012 0.000 0.658 196 V HN 0.700 nan 8.190 nan 0.000 0.455 197 S N -0.612 115.084 115.700 -0.007 0.000 2.440 197 S HA -0.232 4.246 4.470 0.012 0.000 0.238 197 S C 1.809 176.400 174.600 -0.015 0.000 1.010 197 S CA 1.773 59.970 58.200 -0.006 0.000 0.972 197 S CB -0.294 62.918 63.200 0.020 0.000 0.774 197 S HN 0.765 nan 8.310 nan 0.000 0.501 198 E N -0.230 119.960 120.200 -0.015 0.000 2.299 198 E HA -0.005 4.352 4.350 0.012 0.000 0.193 198 E C 1.670 178.124 176.600 -0.244 0.000 0.998 198 E CA 1.103 57.493 56.400 -0.017 0.000 0.851 198 E CB 0.229 30.030 29.700 0.169 0.000 0.795 198 E HN 0.549 nan 8.360 nan 0.000 0.492 199 V N 0.343 120.043 119.914 -0.357 0.000 3.379 199 V HA 0.032 4.159 4.120 0.012 0.000 0.249 199 V C 1.014 176.954 176.094 -0.258 0.000 1.184 199 V CA -0.173 61.816 62.300 -0.519 0.000 1.106 199 V CB 0.150 31.576 31.823 -0.662 0.000 0.826 199 V HN 0.050 nan 8.190 nan 0.000 0.465 200 V N 0.816 120.636 119.914 -0.157 0.000 2.599 200 V HA 0.681 4.809 4.120 0.012 0.000 0.300 200 V C 1.319 177.372 176.094 -0.069 0.000 1.034 200 V CA 0.820 63.064 62.300 -0.093 0.000 1.115 200 V CB -0.304 31.483 31.823 -0.059 0.000 0.934 200 V HN 0.827 nan 8.190 nan 0.000 0.485 201 G N 2.814 111.582 108.800 -0.052 0.000 2.232 201 G HA2 -0.194 3.773 3.960 0.012 0.000 0.226 201 G HA3 -0.194 3.773 3.960 0.012 0.000 0.226 201 G C 0.365 175.250 174.900 -0.024 0.000 0.996 201 G CA 0.114 45.197 45.100 -0.029 0.000 0.626 201 G HN 0.765 nan 8.290 nan 0.000 0.509 202 K N 0.394 120.763 120.400 -0.052 0.000 2.219 202 K HA 0.560 4.887 4.320 0.012 0.000 0.258 202 K C 0.263 176.852 176.600 -0.017 0.000 1.008 202 K CA -0.153 56.111 56.287 -0.037 0.000 0.928 202 K CB 1.101 33.544 32.500 -0.095 0.000 0.983 202 K HN 0.336 nan 8.250 nan 0.000 0.484 203 I N 0.913 121.492 120.570 0.015 0.000 2.362 203 I HA 0.027 4.205 4.170 0.012 0.000 0.289 203 I C 0.607 176.743 176.117 0.031 0.000 0.994 203 I CA -0.481 60.835 61.300 0.025 0.000 1.158 203 I CB 1.821 39.849 38.000 0.047 0.000 1.315 203 I HN 0.434 nan 8.210 nan 0.000 0.451 204 S N 5.183 120.896 115.700 0.023 0.000 2.537 204 S HA 0.149 4.627 4.470 0.012 0.000 0.286 204 S C 1.187 175.815 174.600 0.046 0.000 1.299 204 S CA -0.081 58.136 58.200 0.029 0.000 1.067 204 S CB 0.342 63.555 63.200 0.020 0.000 0.864 204 S HN 0.576 nan 8.310 nan 0.000 0.494 205 R N 2.538 123.069 120.500 0.052 0.000 2.297 205 R HA 0.153 4.500 4.340 0.012 0.000 0.197 205 R C 0.550 176.886 176.300 0.061 0.000 0.943 205 R CA 0.441 56.576 56.100 0.057 0.000 1.038 205 R CB 0.113 30.447 30.300 0.057 0.000 0.957 205 R HN 0.648 nan 8.270 nan 0.000 0.484 206 R N -1.302 119.235 120.500 0.062 0.000 2.781 206 R HA 0.181 4.528 4.340 0.012 0.000 0.269 206 R C -1.414 174.949 176.300 0.105 0.000 1.025 206 R CA -0.978 55.171 56.100 0.082 0.000 0.914 206 R CB 0.675 31.017 30.300 0.070 0.000 1.236 206 R HN -0.103 nan 8.270 nan 0.000 0.465 207 Y N 2.100 122.409 120.300 0.015 0.000 2.486 207 Y HA 0.297 4.857 4.550 0.018 0.000 0.348 207 Y C -1.172 174.736 175.900 0.013 0.000 1.000 207 Y CA -0.502 57.605 58.100 0.012 0.000 1.253 207 Y CB 0.554 39.020 38.460 0.010 0.000 1.140 207 Y HN 0.352 nan 8.280 nan 0.000 0.526 208 L N 6.813 127.752 121.223 -0.473 0.000 2.342 208 L HA 0.499 4.847 4.340 0.012 0.000 0.271 208 L C -0.447 176.085 176.870 -0.562 0.000 1.008 208 L CA -1.267 53.338 54.840 -0.391 0.000 0.818 208 L CB 1.890 43.845 42.059 -0.172 0.000 1.296 208 L HN 0.581 nan 8.230 nan 0.000 0.427 209 K N 1.054 121.235 120.400 -0.364 0.000 2.095 209 K HA 0.271 4.599 4.320 0.012 0.000 0.252 209 K C -0.190 176.326 176.600 -0.140 0.000 0.977 209 K CA -0.766 55.366 56.287 -0.260 0.000 0.900 209 K CB 1.459 33.876 32.500 -0.139 0.000 1.060 209 K HN 0.607 nan 8.250 nan 0.000 0.449 210 E N -0.082 120.062 120.200 -0.093 0.000 2.481 210 E HA -0.070 4.288 4.350 0.012 0.000 0.263 210 E C 0.538 177.116 176.600 -0.037 0.000 0.992 210 E CA 1.269 57.637 56.400 -0.053 0.000 0.938 210 E CB 0.136 29.817 29.700 -0.031 0.000 0.933 210 E HN 0.765 nan 8.360 nan 0.000 0.453 211 G N 3.138 111.923 108.800 -0.025 0.000 2.213 211 G HA2 -0.246 3.722 3.960 0.012 0.000 0.236 211 G HA3 -0.246 3.722 3.960 0.012 0.000 0.236 211 G C 0.289 175.183 174.900 -0.011 0.000 0.991 211 G CA 0.266 45.358 45.100 -0.013 0.000 0.629 211 G HN 0.623 nan 8.290 nan 0.000 0.517 212 T N 2.162 116.702 114.554 -0.023 0.000 2.799 212 T HA 0.430 4.787 4.350 0.012 0.000 0.296 212 T C 0.815 175.516 174.700 0.000 0.000 0.947 212 T CA -0.001 62.089 62.100 -0.016 0.000 1.141 212 T CB 1.787 70.633 68.868 -0.037 0.000 0.891 212 T HN 0.486 nan 8.240 nan 0.000 0.533 213 V N 5.715 125.637 119.914 0.013 0.000 2.485 213 V HA 0.032 4.160 4.120 0.012 0.000 0.287 213 V C 0.559 176.676 176.094 0.037 0.000 1.022 213 V CA -0.498 61.815 62.300 0.022 0.000 1.067 213 V CB 0.095 31.931 31.823 0.022 0.000 0.967 213 V HN 0.576 nan 8.190 nan 0.000 0.479 214 L N 6.456 127.721 121.223 0.070 0.000 2.380 214 L HA 0.462 4.809 4.340 0.012 0.000 0.273 214 L C 0.628 177.601 176.870 0.171 0.000 1.138 214 L CA 0.832 55.760 54.840 0.145 0.000 0.832 214 L CB 1.246 43.413 42.059 0.182 0.000 1.124 214 L HN 0.976 nan 8.230 nan 0.000 0.454 215 T N 0.079 114.722 114.554 0.147 0.000 2.906 215 T HA 0.645 5.003 4.350 0.012 0.000 0.295 215 T C 0.954 175.683 174.700 0.048 0.000 1.075 215 T CA -0.275 61.804 62.100 -0.035 0.000 1.005 215 T CB 1.433 70.272 68.868 -0.048 0.000 1.136 215 T HN 0.551 nan 8.240 nan 0.000 0.498 216 A N 1.122 123.797 122.820 -0.241 0.000 1.958 216 A HA -0.121 4.206 4.320 0.012 0.000 0.221 216 A C 1.515 179.146 177.584 0.079 0.000 1.178 216 A CA 2.263 54.276 52.037 -0.041 0.000 0.642 216 A CB -1.242 17.652 19.000 -0.176 0.000 0.816 216 A HN 0.943 nan 8.150 nan 0.000 0.453 217 D N -0.873 119.547 120.400 0.033 0.000 2.363 217 D HA 0.046 4.694 4.640 0.012 0.000 0.226 217 D C 1.517 177.854 176.300 0.061 0.000 1.020 217 D CA 0.613 54.639 54.000 0.043 0.000 0.892 217 D CB -0.053 40.764 40.800 0.029 0.000 0.900 217 D HN 0.506 nan 8.370 nan 0.000 0.531 218 M N 0.223 119.875 119.600 0.087 0.000 2.382 218 M HA 0.154 4.641 4.480 0.012 0.000 0.247 218 M C 0.198 176.547 176.300 0.082 0.000 1.104 218 M CA 0.112 55.459 55.300 0.079 0.000 1.030 218 M CB 0.871 33.516 32.600 0.076 0.000 1.424 218 M HN -0.062 nan 8.290 nan 0.000 0.486 219 V N -0.816 119.162 119.914 0.107 0.000 3.074 219 V HA 0.739 4.866 4.120 0.012 0.000 0.314 219 V C -1.003 175.143 176.094 0.087 0.000 1.117 219 V CA -0.965 61.387 62.300 0.086 0.000 1.014 219 V CB 2.130 33.995 31.823 0.071 0.000 1.057 219 V HN 0.349 nan 8.190 nan 0.000 0.438 220 K N -0.024 120.421 120.400 0.074 0.000 2.482 220 K HA 0.666 4.993 4.320 0.012 0.000 0.257 220 K C -1.368 175.290 176.600 0.096 0.000 0.969 220 K CA -0.785 55.551 56.287 0.081 0.000 0.842 220 K CB 2.161 34.717 32.500 0.092 0.000 1.359 220 K HN 0.630 nan 8.250 nan 0.000 0.441 221 D N 2.626 123.092 120.400 0.111 0.000 2.382 221 D HA 0.131 4.779 4.640 0.012 0.000 0.240 221 D C -2.158 174.280 176.300 0.231 0.000 1.146 221 D CA -0.586 53.502 54.000 0.147 0.000 0.897 221 D CB 0.504 41.389 40.800 0.141 0.000 1.197 221 D HN 0.311 nan 8.370 nan 0.000 0.432 222 P HA 0.131 nan 4.420 nan 0.000 0.268 222 P C -2.599 174.741 177.300 0.066 0.000 1.205 222 P CA -1.105 62.048 63.100 0.089 0.000 0.771 222 P CB -0.039 31.685 31.700 0.040 0.000 0.858 223 P HA 0.125 nan 4.420 nan 0.000 0.274 223 P C 0.375 177.519 177.300 -0.261 0.000 1.231 223 P CA 0.070 62.817 63.100 -0.588 0.000 0.790 223 P CB 0.399 31.759 31.700 -0.567 0.000 0.951 224 D N -0.159 120.104 120.400 -0.228 0.000 2.234 224 D HA -0.016 4.631 4.640 0.012 0.000 0.205 224 D C 0.694 176.956 176.300 -0.063 0.000 0.962 224 D CA 1.085 55.049 54.000 -0.059 0.000 0.855 224 D CB 0.029 40.840 40.800 0.018 0.000 0.951 224 D HN 0.242 nan 8.370 nan 0.000 0.500 225 V N -1.427 118.423 119.914 -0.106 0.000 2.876 225 V HA 0.679 4.807 4.120 0.012 0.000 0.312 225 V C -0.165 175.870 176.094 -0.098 0.000 1.085 225 V CA -1.192 61.064 62.300 -0.072 0.000 0.945 225 V CB 2.153 33.953 31.823 -0.039 0.000 1.017 225 V HN -0.103 nan 8.190 nan 0.000 0.428 226 V N 0.364 120.240 119.914 -0.064 0.000 2.850 226 V HA 0.607 4.735 4.120 0.012 0.000 0.315 226 V C 0.241 176.312 176.094 -0.039 0.000 1.064 226 V CA -1.101 61.163 62.300 -0.060 0.000 0.979 226 V CB 1.587 33.382 31.823 -0.046 0.000 1.039 226 V HN 1.145 nan 8.190 nan 0.000 0.452 227 K N 1.398 121.778 120.400 -0.034 0.000 2.453 227 K HA 0.354 4.682 4.320 0.012 0.000 0.280 227 K C 1.172 177.763 176.600 -0.015 0.000 1.045 227 K CA 1.258 57.533 56.287 -0.020 0.000 1.059 227 K CB -0.130 32.362 32.500 -0.014 0.000 0.901 227 K HN 1.700 nan 8.250 nan 0.000 0.475 228 G N 2.573 111.366 108.800 -0.011 0.000 2.195 228 G HA2 -0.294 3.673 3.960 0.012 0.000 0.246 228 G HA3 -0.294 3.673 3.960 0.012 0.000 0.246 228 G C 0.068 174.964 174.900 -0.007 0.000 0.984 228 G CA 0.233 45.328 45.100 -0.009 0.000 0.633 228 G HN 0.664 nan 8.290 nan 0.000 0.525 229 Q N 0.427 120.223 119.800 -0.007 0.000 2.373 229 Q HA 0.485 4.832 4.340 0.012 0.000 0.255 229 Q C 0.081 176.090 176.000 0.015 0.000 0.980 229 Q CA -0.246 55.557 55.803 -0.000 0.000 0.882 229 Q CB 0.975 29.712 28.738 -0.003 0.000 1.249 229 Q HN 0.221 nan 8.270 nan 0.000 0.438 230 V N 5.170 125.098 119.914 0.023 0.000 2.406 230 V HA 0.302 4.430 4.120 0.012 0.000 0.272 230 V C -0.155 176.008 176.094 0.114 0.000 1.043 230 V CA -0.331 62.004 62.300 0.059 0.000 0.915 230 V CB 0.885 32.718 31.823 0.017 0.000 0.988 230 V HN 0.600 nan 8.190 nan 0.000 0.466 231 V N 4.021 124.021 119.914 0.143 0.000 2.914 231 V HA 0.723 4.850 4.120 0.012 0.000 0.314 231 V C -2.820 173.356 176.094 0.136 0.000 1.084 231 V CA -3.034 59.353 62.300 0.144 0.000 0.963 231 V CB 1.955 33.818 31.823 0.066 0.000 1.025 231 V HN 0.589 nan 8.190 nan 0.000 0.432 232 P HA 0.521 nan 4.420 nan 0.000 0.269 232 P C -0.605 176.589 177.300 -0.177 0.000 1.215 232 P CA 0.312 63.217 63.100 -0.324 0.000 0.780 232 P CB 0.763 32.274 31.700 -0.314 0.000 0.898 233 A N 1.862 124.516 122.820 -0.276 0.000 2.549 233 A HA 0.689 5.017 4.320 0.012 0.000 0.297 233 A C -1.906 175.537 177.584 -0.235 0.000 1.061 233 A CA -0.397 51.560 52.037 -0.132 0.000 0.690 233 A CB 0.986 19.935 19.000 -0.086 0.000 1.287 233 A HN 0.414 nan 8.150 nan 0.000 0.402 234 Y N 0.460 120.716 120.300 -0.074 0.000 2.409 234 Y HA 0.580 5.137 4.550 0.012 0.000 0.343 234 Y C 0.281 176.158 175.900 -0.038 0.000 0.973 234 Y CA -0.342 57.722 58.100 -0.059 0.000 1.064 234 Y CB 2.349 40.778 38.460 -0.050 0.000 1.207 234 Y HN 0.560 nan 8.280 nan 0.000 0.452 244 T N 0.006 114.318 114.554 -0.403 0.000 2.754 244 T HA 0.751 5.108 4.350 0.012 0.000 0.296 244 T C -1.826 172.624 174.700 -0.416 0.000 1.205 244 T CA -0.448 61.474 62.100 -0.297 0.000 1.009 244 T CB 0.937 69.738 68.868 -0.110 0.000 1.368 244 T HN 0.108 nan 8.240 nan 0.000 0.509 245 F N 1.602 121.505 119.950 -0.078 0.000 2.422 245 F HA 0.665 5.200 4.527 0.012 0.000 0.333 245 F C 0.521 176.292 175.800 -0.048 0.000 1.095 245 F CA -0.424 57.541 58.000 -0.058 0.000 1.038 245 F CB 1.745 40.718 39.000 -0.044 0.000 1.156 245 F HN 0.419 nan 8.300 nan 0.000 0.483 246 V N -0.818 119.173 119.914 0.128 0.000 3.126 246 V HA 0.615 4.742 4.120 0.012 0.000 0.314 246 V C -1.038 175.087 176.094 0.051 0.000 1.138 246 V CA -0.939 61.395 62.300 0.056 0.000 1.034 246 V CB 1.945 33.769 31.823 0.002 0.000 1.075 246 V HN 0.788 nan 8.190 nan 0.000 0.442 247 E N 0.974 121.185 120.200 0.019 0.000 2.145 247 E HA 0.558 4.915 4.350 0.012 0.000 0.270 247 E C -1.142 175.453 176.600 -0.009 0.000 0.906 247 E CA -0.705 55.700 56.400 0.009 0.000 0.761 247 E CB 2.056 31.759 29.700 0.004 0.000 1.116 247 E HN 0.737 nan 8.360 nan 0.000 0.408 248 V N 5.644 125.553 119.914 -0.008 0.000 2.572 248 V HA -0.035 4.092 4.120 0.012 0.000 0.291 248 V C 1.364 177.447 176.094 -0.017 0.000 1.039 248 V CA -0.143 62.146 62.300 -0.018 0.000 1.055 248 V CB 1.171 32.984 31.823 -0.016 0.000 0.969 248 V HN 0.765 nan 8.190 nan 0.000 0.482 249 L N 2.828 124.038 121.223 -0.022 0.000 2.446 249 L HA 0.364 4.712 4.340 0.012 0.000 0.219 249 L C 0.659 177.529 176.870 -0.000 0.000 1.116 249 L CA 1.285 56.120 54.840 -0.008 0.000 0.844 249 L CB 0.141 42.199 42.059 -0.003 0.000 0.970 249 L HN 0.818 nan 8.230 nan 0.000 0.457 250 E N -0.327 119.870 120.200 -0.005 0.000 2.429 250 E HA 0.307 4.664 4.350 0.012 0.000 0.276 250 E C -0.732 175.855 176.600 -0.022 0.000 0.953 250 E CA -0.789 55.610 56.400 -0.002 0.000 0.787 250 E CB 1.342 31.052 29.700 0.017 0.000 1.307 250 E HN 0.057 nan 8.360 nan 0.000 0.458 251 N N 0.181 118.860 118.700 -0.035 0.000 2.482 251 N HA 0.423 5.171 4.740 0.012 0.000 0.260 251 N C -0.438 175.006 175.510 -0.110 0.000 1.236 251 N CA 0.259 53.257 53.050 -0.087 0.000 0.938 251 N CB 1.200 39.628 38.487 -0.100 0.000 1.128 251 N HN 0.520 nan 8.380 nan 0.000 0.448 252 G N 0.623 109.301 108.800 -0.204 0.000 2.720 252 G HA2 0.494 4.462 3.960 0.012 0.000 0.295 252 G HA3 0.494 4.462 3.960 0.012 0.000 0.295 252 G C -1.940 172.784 174.900 -0.292 0.000 1.437 252 G CA -0.457 44.543 45.100 -0.167 0.000 0.886 252 G HN 0.376 nan 8.290 nan 0.000 0.509 253 Y N -0.021 120.296 120.300 0.028 0.000 2.568 253 Y HA 0.538 5.095 4.550 0.012 0.000 0.327 253 Y C 0.857 176.772 175.900 0.024 0.000 1.163 253 Y CA -1.139 56.976 58.100 0.025 0.000 1.219 253 Y CB 1.290 39.765 38.460 0.025 0.000 1.308 253 Y HN 0.267 nan 8.280 nan 0.000 0.503 254 L N 1.753 123.090 121.223 0.189 0.000 2.593 254 L HA -0.042 4.306 4.340 0.012 0.000 0.287 254 L C 1.255 178.185 176.870 0.099 0.000 1.243 254 L CA 2.097 57.005 54.840 0.112 0.000 0.890 254 L CB -0.393 41.722 42.059 0.094 0.000 1.134 254 L HN 1.068 nan 8.230 nan 0.000 0.502 255 G N 3.380 112.221 108.800 0.069 0.000 2.225 255 G HA2 -0.250 3.718 3.960 0.012 0.000 0.254 255 G HA3 -0.250 3.718 3.960 0.012 0.000 0.254 255 G C 0.408 175.345 174.900 0.061 0.000 0.988 255 G CA 0.204 45.337 45.100 0.054 0.000 0.625 255 G HN 0.619 nan 8.290 nan 0.000 0.527 256 E N 0.877 121.129 120.200 0.087 0.000 2.343 256 E HA 0.470 4.828 4.350 0.012 0.000 0.269 256 E C -0.264 176.383 176.600 0.078 0.000 1.047 256 E CA 0.027 56.481 56.400 0.090 0.000 0.874 256 E CB 0.722 30.497 29.700 0.126 0.000 1.033 256 E HN 0.117 nan 8.360 nan 0.000 0.409 257 T N 2.150 116.754 114.554 0.085 0.000 2.727 257 T HA 0.275 4.633 4.350 0.012 0.000 0.298 257 T C -0.337 174.445 174.700 0.137 0.000 0.942 257 T CA -0.508 61.658 62.100 0.110 0.000 0.997 257 T CB 0.420 69.354 68.868 0.110 0.000 0.917 257 T HN 0.090 nan 8.240 nan 0.000 0.487 258 V N 4.978 124.952 119.914 0.099 0.000 2.513 258 V HA 0.435 4.562 4.120 0.012 0.000 0.299 258 V C 0.476 176.568 176.094 -0.004 0.000 1.035 258 V CA -1.238 61.097 62.300 0.058 0.000 0.889 258 V CB 1.652 33.487 31.823 0.021 0.000 0.988 258 V HN 0.774 nan 8.190 nan 0.000 0.440 259 R N 2.467 122.930 120.500 -0.061 0.000 2.594 259 R HA 0.711 5.058 4.340 0.012 0.000 0.272 259 R C -0.103 176.081 176.300 -0.193 0.000 1.074 259 R CA 0.090 56.031 56.100 -0.265 0.000 1.105 259 R CB 0.704 30.899 30.300 -0.177 0.000 1.008 259 R HN 0.897 nan 8.270 nan 0.000 0.472 260 A N 2.449 125.099 122.820 -0.283 0.000 2.602 260 A HA 0.618 4.945 4.320 0.012 0.000 0.290 260 A C -1.422 176.075 177.584 -0.144 0.000 1.114 260 A CA -0.838 51.108 52.037 -0.152 0.000 0.683 260 A CB 2.160 21.096 19.000 -0.107 0.000 1.281 260 A HN 0.668 nan 8.150 nan 0.000 0.416 261 M N 2.014 121.575 119.600 -0.064 0.000 2.204 261 M HA 0.546 5.033 4.480 0.012 0.000 0.293 261 M C -1.209 175.081 176.300 -0.017 0.000 0.994 261 M CA -0.051 55.229 55.300 -0.033 0.000 0.925 261 M CB 0.949 33.548 32.600 -0.002 0.000 1.577 261 M HN 1.013 nan 8.290 nan 0.000 0.439 266 R N 0.834 121.340 120.500 0.010 0.000 3.059 266 R HA 0.532 4.879 4.340 0.012 0.000 0.161 266 R C -0.114 176.199 176.300 0.021 0.000 0.758 266 R CA 0.499 56.608 56.100 0.014 0.000 1.064 266 R CB 0.278 30.586 30.300 0.013 0.000 1.538 266 R HN 0.278 nan 8.270 nan 0.000 0.574 267 K N -0.578 119.836 120.400 0.024 0.000 2.209 267 K HA 0.183 4.510 4.320 0.012 0.000 0.238 267 K C -1.050 175.586 176.600 0.060 0.000 1.028 267 K CA -0.694 55.621 56.287 0.047 0.000 0.935 267 K CB 0.626 33.154 32.500 0.047 0.000 1.162 267 K HN -0.042 nan 8.250 nan 0.000 0.485 268 Y N 1.370 121.639 120.300 -0.053 0.000 2.336 268 Y HA 0.290 4.847 4.550 0.012 0.000 0.335 268 Y C -0.679 175.160 175.900 -0.100 0.000 1.046 268 Y CA -0.570 57.471 58.100 -0.098 0.000 1.198 268 Y CB 0.624 39.009 38.460 -0.124 0.000 1.182 268 Y HN 0.175 nan 8.280 nan 0.000 0.502 269 V N 4.030 123.563 119.914 -0.635 0.000 2.638 269 V HA 0.483 4.610 4.120 0.012 0.000 0.306 269 V C -0.953 174.755 176.094 -0.643 0.000 1.052 269 V CA -1.328 60.696 62.300 -0.461 0.000 0.885 269 V CB 1.117 32.831 31.823 -0.181 0.000 0.999 269 V HN 0.703 nan 8.190 nan 0.000 0.424 270 F N 2.726 122.466 119.950 -0.351 0.000 2.412 270 F HA 0.753 5.287 4.527 0.012 0.000 0.348 270 F C 1.156 176.884 175.800 -0.119 0.000 1.102 270 F CA 0.848 58.722 58.000 -0.210 0.000 1.196 270 F CB 1.732 40.685 39.000 -0.079 0.000 1.144 270 F HN 0.922 nan 8.300 nan 0.000 0.541 271 G N 3.644 112.515 108.800 0.118 0.000 2.739 271 G HA2 0.427 4.395 3.960 0.012 0.000 0.292 271 G HA3 0.427 4.395 3.960 0.012 0.000 0.292 271 G C -1.670 173.271 174.900 0.068 0.000 1.444 271 G CA -1.180 43.959 45.100 0.066 0.000 1.144 271 G HN 0.693 nan 8.290 nan 0.000 0.550 272 R N 1.392 121.926 120.500 0.058 0.000 2.390 272 R HA 0.512 4.860 4.340 0.012 0.000 0.291 272 R C -0.525 175.800 176.300 0.043 0.000 1.070 272 R CA -0.611 55.519 56.100 0.050 0.000 1.014 272 R CB 1.410 31.732 30.300 0.036 0.000 1.007 272 R HN 0.146 nan 8.270 nan 0.000 0.466 273 V N 3.729 123.669 119.914 0.044 0.000 2.485 273 V HA 0.032 4.159 4.120 0.012 0.000 0.287 273 V C 0.519 176.637 176.094 0.039 0.000 1.022 273 V CA 0.403 62.727 62.300 0.040 0.000 1.067 273 V CB 0.280 32.128 31.823 0.042 0.000 0.967 273 V HN 0.790 nan 8.190 nan 0.000 0.479 274 E N 3.506 123.726 120.200 0.033 0.000 2.235 274 E HA 0.390 4.747 4.350 0.012 0.000 0.265 274 E C -0.083 176.533 176.600 0.026 0.000 0.940 274 E CA -1.217 55.198 56.400 0.025 0.000 0.819 274 E CB 1.844 31.551 29.700 0.012 0.000 1.206 274 E HN 0.535 nan 8.360 nan 0.000 0.409 275 R N 0.574 121.086 120.500 0.020 0.000 2.584 275 R HA -0.085 4.262 4.340 0.012 0.000 0.315 275 R C 0.284 176.597 176.300 0.021 0.000 0.863 275 R CA 1.395 57.507 56.100 0.020 0.000 1.139 275 R CB -0.377 29.929 30.300 0.011 0.000 0.880 275 R HN 0.767 nan 8.270 nan 0.000 0.413 276 G N 4.714 113.531 108.800 0.029 0.000 2.953 276 G HA2 0.003 3.971 3.960 0.012 0.000 0.109 276 G HA3 0.003 3.971 3.960 0.012 0.000 0.109 276 G C -2.425 172.497 174.900 0.036 0.000 1.058 276 G CA -0.352 44.768 45.100 0.034 0.000 1.189 276 G HN 0.629 nan 8.290 nan 0.000 0.428 277 P HA 0.661 nan 4.420 nan 0.000 0.304 277 P C -0.579 176.747 177.300 0.043 0.000 1.385 277 P CA -0.436 62.686 63.100 0.037 0.000 0.896 277 P CB 1.754 33.471 31.700 0.029 0.000 0.958 278 V N 1.407 121.350 119.914 0.049 0.000 2.834 278 V HA 0.513 4.641 4.120 0.012 0.000 0.313 278 V C -0.120 176.006 176.094 0.053 0.000 1.060 278 V CA -1.038 61.297 62.300 0.059 0.000 0.989 278 V CB 1.743 33.632 31.823 0.111 0.000 1.041 278 V HN 0.355 nan 8.190 nan 0.000 0.459 279 L N 2.801 124.052 121.223 0.046 0.000 2.350 279 L HA 0.576 4.923 4.340 0.012 0.000 0.275 279 L C 0.287 177.201 176.870 0.072 0.000 1.099 279 L CA -0.441 54.424 54.840 0.043 0.000 0.808 279 L CB 1.500 43.571 42.059 0.019 0.000 1.149 279 L HN 0.852 nan 8.230 nan 0.000 0.442 280 R N 3.517 124.054 120.500 0.063 0.000 2.288 280 R HA 0.441 4.789 4.340 0.012 0.000 0.326 280 R C -0.781 175.554 176.300 0.059 0.000 0.959 280 R CA -0.426 55.719 56.100 0.075 0.000 0.834 280 R CB 0.701 31.026 30.300 0.043 0.000 1.157 280 R HN 0.510 nan 8.270 nan 0.000 0.470 281 I N 6.409 127.016 120.570 0.060 0.000 2.452 281 I HA 0.075 4.252 4.170 0.012 0.000 0.287 281 I C 0.080 176.230 176.117 0.056 0.000 1.079 281 I CA -0.165 61.164 61.300 0.048 0.000 1.387 281 I CB 0.682 38.697 38.000 0.025 0.000 1.404 281 I HN 0.462 nan 8.210 nan 0.000 0.522 282 L N 7.674 128.937 121.223 0.067 0.000 2.410 282 L HA 0.223 4.571 4.340 0.012 0.000 0.273 282 L C 0.519 177.423 176.870 0.057 0.000 1.144 282 L CA -0.124 54.748 54.840 0.052 0.000 0.863 282 L CB -0.301 41.781 42.059 0.037 0.000 1.140 282 L HN 0.695 nan 8.230 nan 0.000 0.463 283 E N 0.000 120.223 120.200 0.038 0.000 2.725 283 E HA 0.000 4.357 4.350 0.012 0.000 0.291 283 E CA 0.000 56.423 56.400 0.038 0.000 0.976 283 E CB 0.000 29.725 29.700 0.041 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440