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 3pa9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE TTKNYLGIDG IPEFGRCTQE LLFGKGSALI NDKRARTAQT DATA SEQUENCE PGGTGALRVA ADFLAKNTSV KRVWVSNPSW PNHKSVFNSA GLEVREYAYY DATA SEQUENCE DAENHTLDFD ALINSLNEAQ AGDVVLFHGC CHNPTGIDPT LEQWQTLAQL DATA SEQUENCE SVEKGWLPLF DFAYQGFARG LEEDAEGLRA FAAMHKELIV ASSYSKNFGL DATA SEQUENCE YNERVGACTL VAADSETVDR AFSQMKAAIR ANYSNPPAHG ASVVATILSN DATA SEQUENCE DALRAIWEQE LTDMRQRIQR MRQLFVNTLQ EKGANRDFSF IIKQNGMFSF DATA SEQUENCE SGLTKEQVLR LREEFGVYAV ASGRVNVAGM TPDNMAPLCE AIVAVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.132 55.300 -0.281 0.000 0.988 1 M CB 0.000 32.304 32.600 -0.493 0.000 1.302 2 F N 1.936 121.884 119.950 -0.002 0.000 2.721 2 F HA 0.268 4.814 4.527 0.030 0.000 0.301 2 F C 2.194 177.992 175.800 -0.003 0.000 1.096 2 F CA 0.531 58.530 58.000 -0.003 0.000 1.308 2 F CB -0.437 38.562 39.000 -0.002 0.000 1.086 2 F HN 0.248 nan 8.300 nan 0.000 0.587 3 E N 0.131 120.409 120.200 0.130 0.000 2.204 3 E HA -0.187 4.181 4.350 0.030 0.000 0.195 3 E C 0.388 177.027 176.600 0.065 0.000 0.990 3 E CA 1.260 57.708 56.400 0.080 0.000 0.821 3 E CB -0.476 29.244 29.700 0.034 0.000 0.750 3 E HN 0.309 nan 8.360 nan 0.000 0.477 4 N N 0.608 119.348 118.700 0.066 0.000 2.214 4 N HA 0.230 4.988 4.740 0.030 0.000 0.214 4 N C 0.173 175.710 175.510 0.046 0.000 1.132 4 N CA -0.128 52.949 53.050 0.045 0.000 0.856 4 N CB 0.721 39.227 38.487 0.032 0.000 1.020 4 N HN 0.193 nan 8.380 nan 0.000 0.509 5 I N 2.019 122.627 120.570 0.063 0.000 2.683 5 I HA -0.058 4.130 4.170 0.030 0.000 0.286 5 I C 0.657 176.785 176.117 0.018 0.000 1.175 5 I CA 0.221 61.546 61.300 0.042 0.000 1.429 5 I CB 0.369 38.392 38.000 0.038 0.000 1.371 5 I HN 0.019 nan 8.210 nan 0.000 0.569 6 T N 3.833 118.391 114.554 0.008 0.000 2.869 6 T HA 0.551 4.919 4.350 0.030 0.000 0.295 6 T C 0.235 174.929 174.700 -0.011 0.000 0.987 6 T CA -1.043 61.057 62.100 -0.001 0.000 1.109 6 T CB 1.368 70.234 68.868 -0.002 0.000 0.932 6 T HN 0.672 nan 8.240 nan 0.000 0.518 7 A N 2.476 125.289 122.820 -0.012 0.000 2.483 7 A HA 0.581 4.919 4.320 0.030 0.000 0.238 7 A C 0.978 178.548 177.584 -0.023 0.000 1.070 7 A CA -0.366 51.660 52.037 -0.019 0.000 0.770 7 A CB -0.603 18.388 19.000 -0.015 0.000 1.008 7 A HN 1.418 nan 8.150 nan 0.000 0.497 8 A N 3.276 126.078 122.820 -0.030 0.000 2.483 8 A HA 0.503 4.841 4.320 0.030 0.000 0.238 8 A C -1.829 175.737 177.584 -0.030 0.000 1.070 8 A CA -0.840 51.177 52.037 -0.034 0.000 0.770 8 A CB -0.920 18.055 19.000 -0.042 0.000 1.008 8 A HN 0.727 nan 8.150 nan 0.000 0.497 9 P HA 0.248 nan 4.420 nan 0.000 0.265 9 P C 0.032 177.316 177.300 -0.028 0.000 1.187 9 P CA 0.552 63.635 63.100 -0.029 0.000 0.766 9 P CB 0.336 32.014 31.700 -0.035 0.000 0.820 10 A N 2.585 125.393 122.820 -0.020 0.000 2.584 10 A HA -0.019 4.319 4.320 0.030 0.000 0.239 10 A C 0.542 178.115 177.584 -0.018 0.000 1.043 10 A CA 0.125 52.153 52.037 -0.014 0.000 0.756 10 A CB -0.374 18.623 19.000 -0.006 0.000 0.963 10 A HN 0.543 nan 8.150 nan 0.000 0.511 11 D N 3.613 124.003 120.400 -0.017 0.000 2.363 11 D HA 0.167 4.825 4.640 0.030 0.000 0.263 11 D C -1.013 175.283 176.300 -0.006 0.000 1.258 11 D CA -1.630 52.359 54.000 -0.019 0.000 0.907 11 D CB 0.958 41.748 40.800 -0.016 0.000 1.107 11 D HN 0.270 nan 8.370 nan 0.000 0.495 12 P HA -0.022 nan 4.420 nan 0.000 0.217 12 P C 0.988 178.301 177.300 0.022 0.000 1.154 12 P CA 0.423 63.527 63.100 0.006 0.000 0.841 12 P CB -0.053 31.644 31.700 -0.005 0.000 0.788 13 I N -1.987 118.590 120.570 0.012 0.000 2.519 13 I HA 0.314 4.502 4.170 0.030 0.000 0.287 13 I C 0.176 176.305 176.117 0.021 0.000 1.047 13 I CA -0.841 60.473 61.300 0.023 0.000 1.381 13 I CB 0.525 38.539 38.000 0.024 0.000 1.417 13 I HN -0.126 nan 8.210 nan 0.000 0.540 14 L N 5.229 126.468 121.223 0.027 0.000 0.762 14 L HA -0.222 4.136 4.340 0.030 0.000 0.363 14 L C 0.888 177.779 176.870 0.035 0.000 1.004 14 L CA 0.985 55.840 54.840 0.026 0.000 1.223 14 L CB -0.726 41.342 42.059 0.015 0.000 0.295 14 L HN 1.362 nan 8.230 nan 0.000 0.182 15 G N 2.499 111.326 108.800 0.045 0.000 3.757 15 G HA2 -0.407 3.571 3.960 0.030 0.000 0.215 15 G HA3 -0.407 3.571 3.960 0.030 0.000 0.215 15 G C 0.460 175.417 174.900 0.094 0.000 1.411 15 G CA 0.649 45.783 45.100 0.057 0.000 0.896 15 G HN 0.983 nan 8.290 nan 0.000 0.581 16 L N 1.944 123.227 121.223 0.100 0.000 2.017 16 L HA 0.461 4.818 4.340 0.030 0.000 0.208 16 L C 3.291 180.244 176.870 0.139 0.000 1.073 16 L CA 3.231 58.167 54.840 0.160 0.000 0.745 16 L CB -0.899 41.243 42.059 0.139 0.000 0.894 16 L HN 0.950 nan 8.230 nan 0.000 0.432 17 A N -0.969 121.895 122.820 0.074 0.000 1.902 17 A HA -0.233 4.105 4.320 0.030 0.000 0.217 17 A C 2.024 179.657 177.584 0.082 0.000 1.181 17 A CA 1.950 54.020 52.037 0.056 0.000 0.623 17 A CB -0.834 18.183 19.000 0.028 0.000 0.818 17 A HN 0.518 nan 8.150 nan 0.000 0.443 18 D N -0.041 120.400 120.400 0.068 0.000 2.097 18 D HA -0.103 4.555 4.640 0.030 0.000 0.195 18 D C 1.957 178.294 176.300 0.061 0.000 0.989 18 D CA 1.042 55.075 54.000 0.054 0.000 0.827 18 D CB -0.331 40.495 40.800 0.044 0.000 0.966 18 D HN 0.442 nan 8.370 nan 0.000 0.456 19 L N -0.284 121.006 121.223 0.113 0.000 2.046 19 L HA -0.154 4.204 4.340 0.030 0.000 0.208 19 L C 2.345 179.272 176.870 0.096 0.000 1.077 19 L CA 0.698 55.639 54.840 0.168 0.000 0.747 19 L CB -0.368 41.879 42.059 0.312 0.000 0.896 19 L HN -0.012 nan 8.230 nan 0.000 0.432 20 F N 0.909 120.708 119.950 -0.250 0.000 2.095 20 F HA -0.226 4.319 4.527 0.029 0.000 0.298 20 F C 2.686 178.315 175.800 -0.286 0.000 1.104 20 F CA 1.507 59.109 58.000 -0.663 0.000 1.232 20 F CB -0.190 38.354 39.000 -0.761 0.000 0.987 20 F HN -0.124 nan 8.300 nan 0.000 0.475 21 R N 0.146 120.558 120.500 -0.147 0.000 2.083 21 R HA -0.156 4.202 4.340 0.030 0.000 0.237 21 R C 2.390 178.581 176.300 -0.183 0.000 1.137 21 R CA 1.491 57.497 56.100 -0.156 0.000 0.951 21 R CB -1.022 29.262 30.300 -0.027 0.000 0.851 21 R HN 0.383 nan 8.270 nan 0.000 0.434 22 A N 1.049 123.805 122.820 -0.107 0.000 2.119 22 A HA -0.097 4.241 4.320 0.030 0.000 0.217 22 A C 0.654 178.188 177.584 -0.084 0.000 1.153 22 A CA 0.387 52.382 52.037 -0.069 0.000 0.692 22 A CB -0.212 18.778 19.000 -0.017 0.000 0.799 22 A HN 0.147 nan 8.150 nan 0.000 0.458 23 D N 0.534 120.854 120.400 -0.134 0.000 2.382 23 D HA 0.076 4.733 4.640 0.030 0.000 0.259 23 D C 0.615 176.832 176.300 -0.138 0.000 1.224 23 D CA 0.231 54.172 54.000 -0.099 0.000 0.894 23 D CB 0.529 41.284 40.800 -0.076 0.000 1.127 23 D HN 0.456 nan 8.370 nan 0.000 0.487 24 E N 2.463 122.619 120.200 -0.074 0.000 2.435 24 E HA -0.009 4.359 4.350 0.030 0.000 0.195 24 E C 0.300 176.866 176.600 -0.057 0.000 1.029 24 E CA 0.103 56.462 56.400 -0.068 0.000 0.865 24 E CB 0.428 30.103 29.700 -0.042 0.000 0.833 24 E HN 0.285 nan 8.360 nan 0.000 0.510 25 R N 2.481 122.955 120.500 -0.043 0.000 2.489 25 R HA 0.076 4.434 4.340 0.030 0.000 0.287 25 R C -2.167 174.121 176.300 -0.020 0.000 1.053 25 R CA -1.308 54.783 56.100 -0.015 0.000 1.036 25 R CB 0.113 30.424 30.300 0.019 0.000 0.966 25 R HN 0.014 nan 8.270 nan 0.000 0.432 26 P HA 0.013 nan 4.420 nan 0.000 0.272 26 P C 0.406 177.727 177.300 0.036 0.000 1.223 26 P CA 0.150 63.254 63.100 0.005 0.000 0.784 26 P CB 0.843 32.549 31.700 0.010 0.000 0.923 27 G N 1.025 109.854 108.800 0.049 0.000 2.179 27 G HA2 -0.240 3.738 3.960 0.030 0.000 0.260 27 G HA3 -0.240 3.738 3.960 0.030 0.000 0.260 27 G C 0.158 175.135 174.900 0.127 0.000 0.977 27 G CA 0.430 45.578 45.100 0.081 0.000 0.641 27 G HN 0.854 nan 8.290 nan 0.000 0.533 28 K N 0.040 120.516 120.400 0.126 0.000 2.414 28 K HA 0.580 4.917 4.320 0.030 0.000 0.272 28 K C -0.123 176.695 176.600 0.364 0.000 0.993 28 K CA -0.028 56.400 56.287 0.235 0.000 0.964 28 K CB 0.971 33.517 32.500 0.077 0.000 0.925 28 K HN 0.293 nan 8.250 nan 0.000 0.487 29 I N 1.742 122.595 120.570 0.471 0.000 2.534 29 I HA 0.121 4.309 4.170 0.030 0.000 0.288 29 I C -0.997 175.232 176.117 0.186 0.000 1.077 29 I CA -0.995 60.483 61.300 0.298 0.000 1.051 29 I CB 2.050 40.150 38.000 0.166 0.000 1.234 29 I HN 0.662 nan 8.210 nan 0.000 0.425 30 N N 6.782 125.333 118.700 -0.249 0.000 2.527 30 N HA 0.381 5.139 4.740 0.030 0.000 0.236 30 N C -0.009 175.361 175.510 -0.233 0.000 0.999 30 N CA -0.231 52.499 53.050 -0.533 0.000 0.935 30 N CB 0.925 38.584 38.487 -1.381 0.000 1.132 30 N HN 0.609 nan 8.380 nan 0.000 0.511 31 L N 1.420 122.603 121.223 -0.067 0.000 2.628 31 L HA 0.326 4.684 4.340 0.030 0.000 0.229 31 L C 1.706 178.588 176.870 0.020 0.000 1.137 31 L CA -0.047 54.774 54.840 -0.033 0.000 0.909 31 L CB 0.407 42.460 42.059 -0.010 0.000 1.137 31 L HN 0.496 nan 8.230 nan 0.000 0.470 32 G N 0.849 109.651 108.800 0.003 0.000 3.042 32 G HA2 0.162 4.140 3.960 0.030 0.000 0.212 32 G HA3 0.162 4.140 3.960 0.030 0.000 0.212 32 G C 0.806 175.728 174.900 0.038 0.000 1.166 32 G CA -0.337 44.791 45.100 0.046 0.000 0.767 32 G HN 0.343 nan 8.290 nan 0.000 0.546 33 I N -2.005 118.565 120.570 -0.000 0.000 2.836 33 I HA 0.539 4.727 4.170 0.030 0.000 0.285 33 I C 1.442 177.652 176.117 0.155 0.000 1.174 33 I CA -0.123 61.182 61.300 0.008 0.000 1.405 33 I CB 1.077 39.032 38.000 -0.075 0.000 1.385 33 I HN -0.106 nan 8.210 nan 0.000 0.594 34 G N 4.175 113.062 108.800 0.145 0.000 2.662 34 G HA2 0.232 4.210 3.960 0.030 0.000 0.212 34 G HA3 0.232 4.210 3.960 0.030 0.000 0.212 34 G C 0.603 175.673 174.900 0.284 0.000 1.141 34 G CA 0.598 45.877 45.100 0.298 0.000 0.797 34 G HN 0.709 nan 8.290 nan 0.000 0.531 35 V N -2.852 117.108 119.914 0.076 0.000 3.109 35 V HA 0.659 4.797 4.120 0.030 0.000 0.317 35 V C 0.034 176.208 176.094 0.133 0.000 1.074 35 V CA -2.031 60.279 62.300 0.017 0.000 1.033 35 V CB 1.261 32.817 31.823 -0.444 0.000 1.111 35 V HN 0.190 nan 8.190 nan 0.000 0.458 36 Y N 1.601 122.031 120.300 0.217 0.000 2.411 36 Y HA 0.455 5.022 4.550 0.028 0.000 0.333 36 Y C 0.377 176.318 175.900 0.070 0.000 1.186 36 Y CA 0.289 58.486 58.100 0.162 0.000 1.381 36 Y CB 0.541 39.177 38.460 0.293 0.000 1.273 36 Y HN 0.745 nan 8.280 nan 0.000 0.546 37 K N 4.726 124.590 120.400 -0.894 0.000 2.426 37 K HA 0.212 4.550 4.320 0.030 0.000 0.251 37 K C -1.080 174.921 176.600 -0.999 0.000 0.941 37 K CA -1.065 54.827 56.287 -0.658 0.000 0.808 37 K CB 1.518 33.808 32.500 -0.350 0.000 1.265 37 K HN 0.758 nan 8.250 nan 0.000 0.432 38 D N 0.088 120.233 120.400 -0.424 0.000 2.440 38 D HA -0.042 4.616 4.640 0.030 0.000 0.269 38 D C 0.768 176.982 176.300 -0.144 0.000 1.249 38 D CA -0.263 53.629 54.000 -0.180 0.000 1.055 38 D CB 0.447 41.290 40.800 0.071 0.000 1.104 38 D HN 0.613 nan 8.370 nan 0.000 0.561 39 E N -1.692 118.475 120.200 -0.055 0.000 2.265 39 E HA -0.149 4.219 4.350 0.030 0.000 0.196 39 E C 1.178 177.753 176.600 -0.042 0.000 0.996 39 E CA 1.289 57.660 56.400 -0.049 0.000 0.832 39 E CB -0.077 29.610 29.700 -0.021 0.000 0.756 39 E HN 0.610 nan 8.360 nan 0.000 0.491 40 T N -3.751 110.783 114.554 -0.033 0.000 3.107 40 T HA 0.252 4.620 4.350 0.030 0.000 0.249 40 T C 1.291 175.972 174.700 -0.031 0.000 1.096 40 T CA 0.413 62.501 62.100 -0.022 0.000 1.012 40 T CB 0.588 69.454 68.868 -0.004 0.000 0.977 40 T HN 0.232 nan 8.240 nan 0.000 0.527 41 G N 1.159 109.920 108.800 -0.064 0.000 2.136 41 G HA2 -0.217 3.761 3.960 0.030 0.000 0.242 41 G HA3 -0.217 3.761 3.960 0.030 0.000 0.242 41 G C -0.130 174.732 174.900 -0.062 0.000 0.989 41 G CA 0.131 45.186 45.100 -0.074 0.000 0.682 41 G HN 0.668 nan 8.290 nan 0.000 0.522 42 K N -0.258 120.113 120.400 -0.048 0.000 2.166 42 K HA 0.644 4.982 4.320 0.030 0.000 0.245 42 K C -0.410 176.189 176.600 -0.001 0.000 0.967 42 K CA -0.520 55.759 56.287 -0.014 0.000 0.863 42 K CB 1.451 33.961 32.500 0.017 0.000 1.107 42 K HN 0.021 nan 8.250 nan 0.000 0.436 43 T N 3.897 118.475 114.554 0.039 0.000 3.253 43 T HA 0.229 4.596 4.350 0.030 0.000 0.391 43 T C -2.168 172.630 174.700 0.164 0.000 1.527 43 T CA -1.320 60.851 62.100 0.119 0.000 1.268 43 T CB 0.426 69.328 68.868 0.057 0.000 1.126 43 T HN 0.428 nan 8.240 nan 0.000 0.620 44 P HA 0.318 nan 4.420 nan 0.000 0.274 44 P C -0.315 177.094 177.300 0.182 0.000 1.246 44 P CA -0.480 62.711 63.100 0.152 0.000 0.795 44 P CB 0.767 32.549 31.700 0.136 0.000 1.006 45 V N 2.017 122.020 119.914 0.148 0.000 2.555 45 V HA 0.055 4.193 4.120 0.030 0.000 0.286 45 V C 1.073 177.249 176.094 0.138 0.000 1.044 45 V CA -0.438 61.953 62.300 0.151 0.000 1.026 45 V CB 0.072 31.971 31.823 0.126 0.000 0.981 45 V HN 0.351 nan 8.190 nan 0.000 0.480 46 L N 4.135 125.447 121.223 0.149 0.000 2.483 46 L HA 0.059 4.417 4.340 0.030 0.000 0.276 46 L C 1.811 178.749 176.870 0.113 0.000 1.213 46 L CA 0.111 55.030 54.840 0.131 0.000 0.843 46 L CB 0.263 42.417 42.059 0.158 0.000 1.107 46 L HN 0.760 nan 8.230 nan 0.000 0.487 47 T N -0.102 114.507 114.554 0.091 0.000 2.746 47 T HA -0.172 4.196 4.350 0.030 0.000 0.267 47 T C 1.959 176.709 174.700 0.084 0.000 1.039 47 T CA 1.731 63.877 62.100 0.077 0.000 1.142 47 T CB -0.096 68.806 68.868 0.057 0.000 0.866 47 T HN 0.883 nan 8.240 nan 0.000 0.444 48 S N 1.394 117.156 115.700 0.104 0.000 2.370 48 S HA -0.117 4.371 4.470 0.030 0.000 0.226 48 S C 2.159 176.822 174.600 0.105 0.000 1.033 48 S CA 1.162 59.432 58.200 0.116 0.000 1.011 48 S CB -1.020 62.291 63.200 0.184 0.000 0.852 48 S HN 0.312 nan 8.310 nan 0.000 0.457 49 V N 2.351 122.340 119.914 0.126 0.000 2.307 49 V HA -0.123 4.015 4.120 0.030 0.000 0.245 49 V C 2.861 179.004 176.094 0.081 0.000 1.045 49 V CA 1.784 64.146 62.300 0.103 0.000 1.024 49 V CB -0.626 31.277 31.823 0.133 0.000 0.651 49 V HN 0.396 nan 8.190 nan 0.000 0.449 50 K N 0.459 120.913 120.400 0.090 0.000 2.063 50 K HA -0.195 4.143 4.320 0.030 0.000 0.208 50 K C 2.142 178.788 176.600 0.077 0.000 1.048 50 K CA 1.540 57.877 56.287 0.084 0.000 0.928 50 K CB -0.400 32.147 32.500 0.078 0.000 0.713 50 K HN 0.466 nan 8.250 nan 0.000 0.442 51 K N 0.320 120.762 120.400 0.070 0.000 2.057 51 K HA -0.100 4.238 4.320 0.030 0.000 0.207 51 K C 2.216 178.863 176.600 0.078 0.000 1.049 51 K CA 1.360 57.687 56.287 0.067 0.000 0.931 51 K CB -0.180 32.350 32.500 0.050 0.000 0.714 51 K HN 0.120 nan 8.250 nan 0.000 0.440 52 A N 1.617 124.470 122.820 0.056 0.000 1.930 52 A HA -0.196 4.142 4.320 0.030 0.000 0.217 52 A C 1.882 179.515 177.584 0.082 0.000 1.175 52 A CA 1.431 53.498 52.037 0.051 0.000 0.627 52 A CB -0.344 18.647 19.000 -0.015 0.000 0.815 52 A HN 0.292 nan 8.150 nan 0.000 0.443 53 E N -0.938 119.299 120.200 0.063 0.000 2.110 53 E HA -0.250 4.118 4.350 0.030 0.000 0.193 53 E C 2.207 178.875 176.600 0.114 0.000 0.988 53 E CA 1.315 57.773 56.400 0.097 0.000 0.804 53 E CB -0.106 29.685 29.700 0.151 0.000 0.745 53 E HN 0.703 nan 8.360 nan 0.000 0.458 54 Q N 0.362 120.225 119.800 0.105 0.000 2.050 54 Q HA -0.226 4.132 4.340 0.030 0.000 0.202 54 Q C 1.858 177.917 176.000 0.097 0.000 0.980 54 Q CA 1.540 57.397 55.803 0.090 0.000 0.840 54 Q CB -0.507 28.283 28.738 0.086 0.000 0.898 54 Q HN 0.390 nan 8.270 nan 0.000 0.424 55 Y N 0.170 120.475 120.300 0.009 0.000 2.128 55 Y HA -0.198 4.367 4.550 0.026 0.000 0.284 55 Y C 1.687 177.586 175.900 -0.002 0.000 1.154 55 Y CA 1.871 59.971 58.100 -0.000 0.000 1.149 55 Y CB -0.171 38.283 38.460 -0.010 0.000 0.976 55 Y HN 0.161 nan 8.280 nan 0.000 0.505 56 L N -0.828 120.420 121.223 0.042 0.000 2.046 56 L HA -0.208 4.150 4.340 0.030 0.000 0.208 56 L C 2.422 179.253 176.870 -0.065 0.000 1.077 56 L CA 1.169 55.987 54.840 -0.037 0.000 0.747 56 L CB -0.787 41.294 42.059 0.036 0.000 0.896 56 L HN 0.322 nan 8.230 nan 0.000 0.432 57 L N 0.158 121.372 121.223 -0.014 0.000 2.042 57 L HA -0.217 4.141 4.340 0.030 0.000 0.210 57 L C 2.336 179.163 176.870 -0.071 0.000 1.076 57 L CA 1.820 56.647 54.840 -0.022 0.000 0.749 57 L CB -0.395 41.668 42.059 0.007 0.000 0.893 57 L HN 0.208 nan 8.230 nan 0.000 0.432 58 E N -1.076 119.057 120.200 -0.112 0.000 2.208 58 E HA -0.126 4.242 4.350 0.030 0.000 0.193 58 E C 1.313 177.794 176.600 -0.198 0.000 0.988 58 E CA 1.114 57.431 56.400 -0.139 0.000 0.828 58 E CB 0.024 29.643 29.700 -0.135 0.000 0.763 58 E HN 0.514 nan 8.360 nan 0.000 0.478 59 N N -0.138 118.383 118.700 -0.298 0.000 2.257 59 N HA 0.039 4.796 4.740 0.030 0.000 0.200 59 N C -0.590 174.808 175.510 -0.186 0.000 1.163 59 N CA 0.045 52.908 53.050 -0.311 0.000 0.891 59 N CB 0.765 38.895 38.487 -0.596 0.000 1.067 59 N HN 0.000 nan 8.380 nan 0.000 0.497 60 E N 0.102 120.215 120.200 -0.144 0.000 2.376 60 E HA 0.024 4.392 4.350 0.030 0.000 0.266 60 E C 0.422 176.981 176.600 -0.068 0.000 1.009 60 E CA 0.468 56.819 56.400 -0.083 0.000 0.902 60 E CB 0.676 30.345 29.700 -0.052 0.000 0.972 60 E HN 0.312 nan 8.360 nan 0.000 0.439 61 T N -0.911 113.610 114.554 -0.054 0.000 3.040 61 T HA 0.109 4.476 4.350 0.030 0.000 0.266 61 T C 0.466 175.142 174.700 -0.040 0.000 1.005 61 T CA -0.304 61.769 62.100 -0.045 0.000 0.906 61 T CB 0.741 69.586 68.868 -0.039 0.000 1.082 61 T HN 0.329 nan 8.240 nan 0.000 0.531 62 T N 0.323 114.852 114.554 -0.041 0.000 2.840 62 T HA 0.452 4.820 4.350 0.030 0.000 0.317 62 T C -1.106 173.561 174.700 -0.055 0.000 1.401 62 T CA -0.720 61.353 62.100 -0.046 0.000 1.028 62 T CB 1.607 70.452 68.868 -0.038 0.000 1.317 62 T HN -0.172 nan 8.240 nan 0.000 0.495 63 K N 2.171 122.525 120.400 -0.077 0.000 2.440 63 K HA 0.237 4.575 4.320 0.030 0.000 0.206 63 K C 0.485 176.993 176.600 -0.153 0.000 1.025 63 K CA -0.468 55.759 56.287 -0.101 0.000 1.135 63 K CB -0.247 32.185 32.500 -0.113 0.000 0.856 63 K HN 0.430 nan 8.250 nan 0.000 0.502 64 N N 1.396 120.025 118.700 -0.118 0.000 2.294 64 N HA -0.137 4.621 4.740 0.030 0.000 0.248 64 N C -0.483 174.979 175.510 -0.079 0.000 1.242 64 N CA 0.388 53.365 53.050 -0.121 0.000 0.848 64 N CB 0.170 38.642 38.487 -0.026 0.000 1.084 64 N HN -0.025 nan 8.380 nan 0.000 0.457 65 Y N 1.986 122.284 120.300 -0.003 0.000 2.904 65 Y HA -0.101 4.469 4.550 0.034 0.000 0.336 65 Y C 1.065 176.963 175.900 -0.002 0.000 1.263 65 Y CA 0.341 58.440 58.100 -0.001 0.000 1.547 65 Y CB 0.115 38.575 38.460 0.000 0.000 1.272 65 Y HN 0.280 nan 8.280 nan 0.000 0.596 66 L N 2.629 123.953 121.223 0.170 0.000 2.472 66 L HA 0.279 4.637 4.340 0.030 0.000 0.260 66 L C 1.326 178.254 176.870 0.097 0.000 1.209 66 L CA -0.286 54.612 54.840 0.097 0.000 0.817 66 L CB 0.073 42.164 42.059 0.054 0.000 1.106 66 L HN 0.828 nan 8.230 nan 0.000 0.479 67 G N 0.242 109.080 108.800 0.063 0.000 2.699 67 G HA2 0.171 4.149 3.960 0.030 0.000 0.246 67 G HA3 0.171 4.149 3.960 0.030 0.000 0.246 67 G C 0.970 175.889 174.900 0.033 0.000 1.219 67 G CA -0.455 44.671 45.100 0.042 0.000 0.866 67 G HN 0.680 nan 8.290 nan 0.000 0.572 68 I N 0.302 120.869 120.570 -0.005 0.000 2.248 68 I HA -0.187 4.001 4.170 0.030 0.000 0.248 68 I C 2.054 178.175 176.117 0.006 0.000 1.107 68 I CA 1.744 63.020 61.300 -0.041 0.000 1.373 68 I CB -0.103 37.830 38.000 -0.111 0.000 1.055 68 I HN 0.592 nan 8.210 nan 0.000 0.418 69 D N 0.254 120.687 120.400 0.055 0.000 2.340 69 D HA 0.193 4.851 4.640 0.030 0.000 0.220 69 D C 1.087 177.475 176.300 0.146 0.000 1.039 69 D CA 0.745 54.836 54.000 0.152 0.000 0.866 69 D CB -0.203 40.795 40.800 0.331 0.000 0.913 69 D HN 0.379 nan 8.370 nan 0.000 0.523 70 G N 0.723 109.575 108.800 0.086 0.000 2.584 70 G HA2 -0.230 3.747 3.960 0.030 0.000 0.229 70 G HA3 -0.230 3.747 3.960 0.030 0.000 0.229 70 G C -0.459 174.467 174.900 0.044 0.000 1.320 70 G CA -0.337 44.782 45.100 0.033 0.000 0.891 70 G HN 0.306 nan 8.290 nan 0.000 0.573 71 I N 2.706 123.278 120.570 0.004 0.000 2.452 71 I HA 0.185 4.373 4.170 0.030 0.000 0.287 71 I C -0.968 175.212 176.117 0.105 0.000 1.079 71 I CA -1.499 59.823 61.300 0.036 0.000 1.387 71 I CB 1.540 39.537 38.000 -0.004 0.000 1.404 71 I HN 0.288 nan 8.210 nan 0.000 0.522 72 P HA -0.222 nan 4.420 nan 0.000 0.216 72 P C 1.425 178.762 177.300 0.062 0.000 1.153 72 P CA 1.075 64.217 63.100 0.070 0.000 0.858 72 P CB 0.286 32.013 31.700 0.045 0.000 0.789 73 E N -1.099 119.130 120.200 0.049 0.000 2.110 73 E HA -0.203 4.165 4.350 0.030 0.000 0.193 73 E C 1.748 178.359 176.600 0.018 0.000 0.988 73 E CA 1.014 57.425 56.400 0.018 0.000 0.804 73 E CB -1.135 28.567 29.700 0.003 0.000 0.745 73 E HN 0.155 nan 8.360 nan 0.000 0.458 74 F N 0.140 120.030 119.950 -0.101 0.000 2.095 74 F HA -0.062 4.482 4.527 0.029 0.000 0.298 74 F C 2.032 177.781 175.800 -0.084 0.000 1.104 74 F CA 2.106 60.024 58.000 -0.136 0.000 1.232 74 F CB -0.715 38.204 39.000 -0.135 0.000 0.987 74 F HN 0.121 nan 8.300 nan 0.000 0.475 75 G N 0.221 109.088 108.800 0.111 0.000 2.421 75 G HA2 -0.241 3.737 3.960 0.030 0.000 0.216 75 G HA3 -0.241 3.737 3.960 0.030 0.000 0.216 75 G C 1.821 176.669 174.900 -0.087 0.000 1.171 75 G CA 0.774 45.882 45.100 0.012 0.000 0.775 75 G HN 0.317 nan 8.290 nan 0.000 0.543 76 R N -0.519 119.944 120.500 -0.062 0.000 2.073 76 R HA -0.065 4.293 4.340 0.030 0.000 0.234 76 R C 2.731 178.967 176.300 -0.108 0.000 1.134 76 R CA 1.436 57.496 56.100 -0.067 0.000 0.952 76 R CB -0.779 29.495 30.300 -0.043 0.000 0.850 76 R HN 0.394 nan 8.270 nan 0.000 0.433 77 C N -0.069 119.137 119.300 -0.156 0.000 2.425 77 C HA -0.078 4.400 4.460 0.030 0.000 0.277 77 C C 2.735 177.587 174.990 -0.229 0.000 1.280 77 C CA 0.963 59.867 59.018 -0.190 0.000 1.744 77 C CB -0.873 26.725 27.740 -0.238 0.000 1.989 77 C HN 0.546 nan 8.230 nan 0.000 0.491 78 T N 0.735 115.092 114.554 -0.327 0.000 2.674 78 T HA -0.223 4.144 4.350 0.030 0.000 0.265 78 T C 1.842 176.382 174.700 -0.265 0.000 1.039 78 T CA 1.544 63.461 62.100 -0.305 0.000 1.150 78 T CB -0.339 68.288 68.868 -0.402 0.000 0.864 78 T HN 0.651 nan 8.240 nan 0.000 0.427 79 Q N 0.393 120.079 119.800 -0.190 0.000 2.124 79 Q HA -0.137 4.221 4.340 0.030 0.000 0.202 79 Q C 2.389 178.326 176.000 -0.105 0.000 0.977 79 Q CA 1.205 56.936 55.803 -0.120 0.000 0.850 79 Q CB -0.141 28.634 28.738 0.062 0.000 0.901 79 Q HN 0.605 nan 8.270 nan 0.000 0.429 80 E N 0.798 120.945 120.200 -0.088 0.000 2.077 80 E HA -0.176 4.192 4.350 0.030 0.000 0.193 80 E C 2.015 178.549 176.600 -0.109 0.000 0.989 80 E CA 0.601 56.963 56.400 -0.062 0.000 0.800 80 E CB 0.022 29.692 29.700 -0.051 0.000 0.746 80 E HN 0.316 nan 8.360 nan 0.000 0.452 81 L N 0.550 121.683 121.223 -0.150 0.000 2.042 81 L HA -0.227 4.131 4.340 0.030 0.000 0.210 81 L C 2.513 179.194 176.870 -0.315 0.000 1.076 81 L CA 0.955 55.699 54.840 -0.159 0.000 0.749 81 L CB -0.266 41.730 42.059 -0.105 0.000 0.893 81 L HN 0.269 nan 8.230 nan 0.000 0.432 82 L N -1.866 119.043 121.223 -0.524 0.000 2.044 82 L HA -0.161 4.197 4.340 0.030 0.000 0.205 82 L C 2.082 178.529 176.870 -0.705 0.000 1.075 82 L CA 1.247 55.560 54.840 -0.878 0.000 0.747 82 L CB -0.318 40.902 42.059 -1.398 0.000 0.903 82 L HN 0.166 nan 8.230 nan 0.000 0.435 83 F N -0.569 119.266 119.950 -0.191 0.000 2.717 83 F HA 0.413 4.959 4.527 0.031 0.000 0.297 83 F C 1.216 176.951 175.800 -0.109 0.000 1.113 83 F CA 0.037 57.947 58.000 -0.149 0.000 1.319 83 F CB -0.227 38.699 39.000 -0.123 0.000 1.097 83 F HN 0.063 nan 8.300 nan 0.000 0.595 84 G N 1.542 110.365 108.800 0.039 0.000 2.785 84 G HA2 -0.197 3.781 3.960 0.030 0.000 0.686 84 G HA3 -0.197 3.781 3.960 0.030 0.000 0.686 84 G C -0.494 174.422 174.900 0.026 0.000 1.155 84 G CA -0.981 44.129 45.100 0.016 0.000 0.760 84 G HN 0.213 nan 8.290 nan 0.000 0.624 85 K N 0.701 121.106 120.400 0.007 0.000 2.448 85 K HA 0.428 4.766 4.320 0.030 0.000 0.278 85 K C 1.619 178.222 176.600 0.005 0.000 1.009 85 K CA 1.294 57.584 56.287 0.005 0.000 0.995 85 K CB 0.038 32.537 32.500 -0.002 0.000 0.917 85 K HN 2.365 nan 8.250 nan 0.000 0.481 86 G N 2.076 110.877 108.800 0.002 0.000 2.168 86 G HA2 -0.310 3.668 3.960 0.030 0.000 0.263 86 G HA3 -0.310 3.668 3.960 0.030 0.000 0.263 86 G C 0.116 175.012 174.900 -0.007 0.000 0.977 86 G CA 0.599 45.696 45.100 -0.004 0.000 0.659 86 G HN 0.728 nan 8.290 nan 0.000 0.533 87 S N 0.067 115.769 115.700 0.002 0.000 2.558 87 S HA 0.480 4.968 4.470 0.030 0.000 0.291 87 S C 2.001 176.572 174.600 -0.047 0.000 1.306 87 S CA 0.682 58.875 58.200 -0.012 0.000 1.056 87 S CB 0.847 64.058 63.200 0.018 0.000 0.836 87 S HN 1.726 nan 8.310 nan 0.000 0.504 88 A N 5.021 127.804 122.820 -0.062 0.000 1.940 88 A HA -0.070 4.268 4.320 0.030 0.000 0.219 88 A C 2.019 179.537 177.584 -0.110 0.000 1.176 88 A CA 1.602 53.595 52.037 -0.073 0.000 0.631 88 A CB -0.764 18.197 19.000 -0.066 0.000 0.814 88 A HN 0.806 nan 8.150 nan 0.000 0.446 89 L N -0.361 120.752 121.223 -0.183 0.000 2.079 89 L HA -0.166 4.192 4.340 0.030 0.000 0.210 89 L C 2.389 179.138 176.870 -0.201 0.000 1.081 89 L CA 1.588 56.263 54.840 -0.274 0.000 0.752 89 L CB -0.501 41.201 42.059 -0.595 0.000 0.896 89 L HN 0.424 nan 8.230 nan 0.000 0.433 90 I N -1.001 119.487 120.570 -0.136 0.000 2.193 90 I HA -0.267 3.921 4.170 0.030 0.000 0.240 90 I C 2.031 178.114 176.117 -0.056 0.000 1.084 90 I CA 1.335 62.596 61.300 -0.065 0.000 1.365 90 I CB -0.432 37.563 38.000 -0.008 0.000 1.064 90 I HN 0.332 nan 8.210 nan 0.000 0.410 91 N N 0.744 119.413 118.700 -0.051 0.000 2.149 91 N HA -0.194 4.564 4.740 0.030 0.000 0.188 91 N C 0.801 176.285 175.510 -0.043 0.000 1.019 91 N CA 1.222 54.248 53.050 -0.040 0.000 0.857 91 N CB -0.027 38.440 38.487 -0.034 0.000 0.997 91 N HN 0.292 nan 8.380 nan 0.000 0.426 92 D N 0.542 120.908 120.400 -0.056 0.000 2.340 92 D HA 0.037 4.695 4.640 0.030 0.000 0.220 92 D C -0.111 176.156 176.300 -0.054 0.000 1.039 92 D CA 0.317 54.286 54.000 -0.052 0.000 0.866 92 D CB 0.140 40.906 40.800 -0.058 0.000 0.913 92 D HN 0.145 nan 8.370 nan 0.000 0.523 93 K N -0.090 120.273 120.400 -0.061 0.000 3.077 93 K HA -0.248 4.090 4.320 0.030 0.000 0.264 93 K C 0.711 177.266 176.600 -0.074 0.000 1.008 93 K CA 0.229 56.479 56.287 -0.063 0.000 0.740 93 K CB -1.121 31.352 32.500 -0.045 0.000 1.273 93 K HN 0.217 nan 8.250 nan 0.000 0.477 94 R N -0.221 120.221 120.500 -0.096 0.000 2.317 94 R HA 0.178 4.536 4.340 0.030 0.000 0.208 94 R C 0.520 176.752 176.300 -0.114 0.000 0.914 94 R CA 0.606 56.648 56.100 -0.097 0.000 1.060 94 R CB 0.650 30.883 30.300 -0.112 0.000 1.015 94 R HN 0.307 nan 8.270 nan 0.000 0.498 95 A N 1.011 123.753 122.820 -0.130 0.000 2.365 95 A HA 0.669 5.007 4.320 0.030 0.000 0.318 95 A C -0.733 176.738 177.584 -0.188 0.000 1.091 95 A CA -0.787 51.179 52.037 -0.118 0.000 0.763 95 A CB 1.274 20.245 19.000 -0.048 0.000 1.248 95 A HN -0.019 nan 8.150 nan 0.000 0.442 96 R N 0.877 121.187 120.500 -0.317 0.000 2.628 96 R HA 0.681 5.039 4.340 0.030 0.000 0.288 96 R C -1.296 174.645 176.300 -0.599 0.000 0.980 96 R CA -0.385 55.300 56.100 -0.691 0.000 0.891 96 R CB 1.937 31.377 30.300 -1.434 0.000 1.188 96 R HN 0.716 nan 8.270 nan 0.000 0.450 97 T N 1.104 115.411 114.554 -0.412 0.000 2.824 97 T HA 0.621 4.989 4.350 0.030 0.000 0.282 97 T C -0.643 174.188 174.700 0.219 0.000 0.993 97 T CA -0.576 61.496 62.100 -0.047 0.000 0.967 97 T CB 1.834 70.704 68.868 0.004 0.000 0.960 97 T HN 0.593 nan 8.240 nan 0.000 0.441 98 A N 3.140 126.195 122.820 0.392 0.000 2.288 98 A HA 0.557 4.895 4.320 0.030 0.000 0.320 98 A C 0.161 177.924 177.584 0.299 0.000 1.217 98 A CA -0.708 51.562 52.037 0.389 0.000 0.840 98 A CB 0.663 19.848 19.000 0.309 0.000 1.179 98 A HN 0.803 nan 8.150 nan 0.000 0.504 99 Q N 1.872 121.836 119.800 0.272 0.000 2.300 99 Q HA 0.327 4.685 4.340 0.030 0.000 0.280 99 Q C -0.015 176.047 176.000 0.103 0.000 1.033 99 Q CA 0.684 56.585 55.803 0.163 0.000 0.903 99 Q CB 0.398 29.030 28.738 -0.175 0.000 1.195 99 Q HN 0.820 nan 8.270 nan 0.000 0.386 100 T N 0.924 115.522 114.554 0.074 0.000 2.916 100 T HA 0.579 4.947 4.350 0.030 0.000 0.292 100 T C -2.711 171.912 174.700 -0.129 0.000 1.064 100 T CA -2.149 59.966 62.100 0.025 0.000 1.011 100 T CB 1.748 70.672 68.868 0.093 0.000 1.152 100 T HN 0.468 nan 8.240 nan 0.000 0.510 101 P HA 0.390 nan 4.420 nan 0.000 0.263 101 P C 0.772 177.991 177.300 -0.135 0.000 1.601 101 P CA 0.774 63.713 63.100 -0.268 0.000 1.161 101 P CB -0.483 30.953 31.700 -0.439 0.000 1.730 102 G N 2.902 111.657 108.800 -0.074 0.000 2.829 102 G HA2 -0.144 3.834 3.960 0.030 0.000 0.628 102 G HA3 -0.144 3.834 3.960 0.030 0.000 0.628 102 G C 0.965 175.842 174.900 -0.038 0.000 1.412 102 G CA -0.487 44.587 45.100 -0.043 0.000 0.864 102 G HN 0.457 nan 8.290 nan 0.000 0.544 103 G N -1.196 107.557 108.800 -0.079 0.000 2.442 103 G HA2 -0.007 3.971 3.960 0.030 0.000 0.219 103 G HA3 -0.007 3.971 3.960 0.030 0.000 0.219 103 G C 1.894 176.784 174.900 -0.016 0.000 1.141 103 G CA 2.476 47.521 45.100 -0.092 0.000 0.763 103 G HN 1.329 nan 8.290 nan 0.000 0.554 104 T N 0.992 115.557 114.554 0.018 0.000 2.708 104 T HA -0.048 4.320 4.350 0.030 0.000 0.266 104 T C 2.517 177.250 174.700 0.056 0.000 1.037 104 T CA 1.461 63.626 62.100 0.107 0.000 1.146 104 T CB -0.657 68.312 68.868 0.170 0.000 0.865 104 T HN 0.359 nan 8.240 nan 0.000 0.435 105 G N 1.217 110.029 108.800 0.020 0.000 2.440 105 G HA2 -0.099 3.879 3.960 0.030 0.000 0.218 105 G HA3 -0.099 3.879 3.960 0.030 0.000 0.218 105 G C 1.840 176.791 174.900 0.084 0.000 1.154 105 G CA 0.986 46.099 45.100 0.021 0.000 0.767 105 G HN 0.591 nan 8.290 nan 0.000 0.552 106 A N 0.533 123.398 122.820 0.074 0.000 1.902 106 A HA 0.071 4.409 4.320 0.030 0.000 0.217 106 A C 2.455 180.118 177.584 0.130 0.000 1.181 106 A CA 1.384 53.487 52.037 0.109 0.000 0.623 106 A CB -0.419 18.633 19.000 0.086 0.000 0.818 106 A HN 0.363 nan 8.150 nan 0.000 0.443 107 L N -1.173 120.116 121.223 0.109 0.000 2.046 107 L HA -0.175 4.183 4.340 0.030 0.000 0.208 107 L C 2.754 179.674 176.870 0.082 0.000 1.077 107 L CA 1.677 56.585 54.840 0.113 0.000 0.747 107 L CB -0.404 41.684 42.059 0.049 0.000 0.896 107 L HN 0.404 nan 8.230 nan 0.000 0.432 108 R N 0.230 120.760 120.500 0.051 0.000 2.075 108 R HA -0.111 4.247 4.340 0.030 0.000 0.232 108 R C 2.027 178.407 176.300 0.133 0.000 1.126 108 R CA 1.694 57.831 56.100 0.060 0.000 0.963 108 R CB -0.953 29.380 30.300 0.055 0.000 0.858 108 R HN 0.094 nan 8.270 nan 0.000 0.435 109 V N 1.146 121.156 119.914 0.161 0.000 2.343 109 V HA -0.226 3.912 4.120 0.030 0.000 0.247 109 V C 2.406 178.633 176.094 0.222 0.000 1.051 109 V CA 1.979 64.384 62.300 0.174 0.000 1.036 109 V CB -1.066 30.861 31.823 0.172 0.000 0.654 109 V HN 0.562 nan 8.190 nan 0.000 0.451 110 A N 0.026 122.990 122.820 0.239 0.000 1.883 110 A HA -0.189 4.149 4.320 0.030 0.000 0.217 110 A C 2.445 180.250 177.584 0.369 0.000 1.186 110 A CA 2.397 54.629 52.037 0.324 0.000 0.624 110 A CB -0.905 18.283 19.000 0.314 0.000 0.822 110 A HN 0.590 nan 8.150 nan 0.000 0.444 111 A N -0.177 122.839 122.820 0.328 0.000 1.877 111 A HA -0.196 4.142 4.320 0.030 0.000 0.216 111 A C 1.822 179.534 177.584 0.213 0.000 1.186 111 A CA 1.944 54.174 52.037 0.321 0.000 0.620 111 A CB -0.643 18.553 19.000 0.327 0.000 0.822 111 A HN 0.473 nan 8.150 nan 0.000 0.443 112 D N -1.104 119.407 120.400 0.185 0.000 2.117 112 D HA -0.127 4.531 4.640 0.030 0.000 0.197 112 D C 1.639 178.025 176.300 0.145 0.000 0.987 112 D CA 1.360 55.440 54.000 0.134 0.000 0.829 112 D CB -0.476 40.391 40.800 0.111 0.000 0.961 112 D HN 0.478 nan 8.370 nan 0.000 0.460 113 F N 1.511 121.503 119.950 0.069 0.000 2.095 113 F HA -0.156 4.390 4.527 0.031 0.000 0.298 113 F C 2.082 177.925 175.800 0.072 0.000 1.104 113 F CA 1.244 59.281 58.000 0.062 0.000 1.232 113 F CB -0.454 38.593 39.000 0.078 0.000 0.987 113 F HN -0.118 nan 8.300 nan 0.000 0.475 114 L N 0.108 121.267 121.223 -0.106 0.000 2.027 114 L HA -0.165 4.193 4.340 0.030 0.000 0.206 114 L C 2.883 179.665 176.870 -0.146 0.000 1.074 114 L CA 1.200 55.919 54.840 -0.202 0.000 0.745 114 L CB -1.296 40.789 42.059 0.043 0.000 0.898 114 L HN 0.281 nan 8.230 nan 0.000 0.433 115 A N -0.226 122.570 122.820 -0.041 0.000 1.908 115 A HA -0.189 4.149 4.320 0.030 0.000 0.218 115 A C 2.270 179.819 177.584 -0.058 0.000 1.181 115 A CA 1.588 53.610 52.037 -0.025 0.000 0.627 115 A CB -0.250 18.762 19.000 0.019 0.000 0.818 115 A HN 0.211 nan 8.150 nan 0.000 0.445 116 K N -0.472 119.881 120.400 -0.078 0.000 2.314 116 K HA 0.086 4.424 4.320 0.030 0.000 0.198 116 K C 0.590 177.122 176.600 -0.113 0.000 1.045 116 K CA 0.652 56.896 56.287 -0.071 0.000 0.988 116 K CB -0.069 32.411 32.500 -0.033 0.000 0.783 116 K HN 0.532 nan 8.250 nan 0.000 0.484 117 N N 0.457 119.021 118.700 -0.227 0.000 2.159 117 N HA -0.002 4.756 4.740 0.030 0.000 0.217 117 N C 0.282 175.656 175.510 -0.227 0.000 1.223 117 N CA 0.230 53.132 53.050 -0.247 0.000 0.896 117 N CB 1.499 39.756 38.487 -0.383 0.000 1.064 117 N HN 0.226 nan 8.380 nan 0.000 0.518 118 T N -2.488 111.940 114.554 -0.209 0.000 2.804 118 T HA 0.262 4.630 4.350 0.030 0.000 0.290 118 T C 0.941 175.602 174.700 -0.064 0.000 1.099 118 T CA -0.497 61.528 62.100 -0.125 0.000 1.011 118 T CB 1.523 70.313 68.868 -0.131 0.000 1.291 118 T HN -0.082 nan 8.240 nan 0.000 0.523 119 S N -0.463 115.223 115.700 -0.023 0.000 2.603 119 S HA 0.168 4.656 4.470 0.030 0.000 0.220 119 S C 0.720 175.325 174.600 0.007 0.000 0.967 119 S CA -0.388 57.811 58.200 -0.002 0.000 0.920 119 S CB -0.655 62.556 63.200 0.017 0.000 0.773 119 S HN 0.667 nan 8.310 nan 0.000 0.529 120 V N 2.521 122.436 119.914 0.001 0.000 2.557 120 V HA 0.066 4.203 4.120 0.030 0.000 0.301 120 V C 0.983 177.077 176.094 0.001 0.000 1.026 120 V CA 0.725 63.033 62.300 0.013 0.000 1.137 120 V CB 0.567 32.397 31.823 0.012 0.000 0.917 120 V HN 0.500 nan 8.190 nan 0.000 0.484 121 K N 3.525 123.928 120.400 0.004 0.000 2.450 121 K HA 0.303 4.641 4.320 0.030 0.000 0.206 121 K C 0.617 177.191 176.600 -0.043 0.000 1.148 121 K CA -0.201 56.078 56.287 -0.012 0.000 1.014 121 K CB 0.985 33.483 32.500 -0.003 0.000 0.966 121 K HN 0.549 nan 8.250 nan 0.000 0.566 122 R N 1.093 121.560 120.500 -0.055 0.000 2.604 122 R HA 0.376 4.734 4.340 0.030 0.000 0.281 122 R C -1.775 174.418 176.300 -0.179 0.000 1.020 122 R CA -0.476 55.540 56.100 -0.140 0.000 0.899 122 R CB 1.971 32.200 30.300 -0.117 0.000 1.205 122 R HN -0.182 nan 8.270 nan 0.000 0.450 123 V N 3.858 123.575 119.914 -0.329 0.000 2.540 123 V HA 0.467 4.605 4.120 0.030 0.000 0.302 123 V C -1.014 174.832 176.094 -0.414 0.000 1.035 123 V CA -0.735 61.327 62.300 -0.396 0.000 0.873 123 V CB 1.541 32.881 31.823 -0.805 0.000 0.992 123 V HN 0.697 nan 8.190 nan 0.000 0.428 124 W N 4.539 125.668 121.300 -0.286 0.000 2.338 124 W HA 0.658 5.335 4.660 0.030 0.000 0.307 124 W C -0.062 176.394 176.519 -0.105 0.000 1.167 124 W CA -0.522 56.723 57.345 -0.166 0.000 1.208 124 W CB 1.627 30.960 29.460 -0.211 0.000 1.228 124 W HN 0.530 nan 8.180 nan 0.000 0.499 125 V N 0.919 120.861 119.914 0.046 0.000 2.914 125 V HA 0.715 4.853 4.120 0.030 0.000 0.314 125 V C 0.174 175.919 176.094 -0.581 0.000 1.084 125 V CA -1.360 60.848 62.300 -0.153 0.000 0.963 125 V CB 1.182 32.953 31.823 -0.088 0.000 1.025 125 V HN 0.526 nan 8.190 nan 0.000 0.432 126 S N 2.164 117.339 115.700 -0.876 0.000 2.572 126 S HA 0.258 4.745 4.470 0.030 0.000 0.279 126 S C -0.008 174.358 174.600 -0.390 0.000 1.341 126 S CA -0.120 57.444 58.200 -1.061 0.000 1.043 126 S CB 0.296 62.964 63.200 -0.886 0.000 0.887 126 S HN 1.155 nan 8.310 nan 0.000 0.516 127 N N 3.100 121.668 118.700 -0.221 0.000 2.485 127 N HA 0.484 5.242 4.740 0.030 0.000 0.243 127 N C -2.563 173.023 175.510 0.125 0.000 0.987 127 N CA -2.019 51.026 53.050 -0.010 0.000 0.940 127 N CB 0.967 39.474 38.487 0.034 0.000 1.122 127 N HN 0.439 nan 8.380 nan 0.000 0.509 128 P HA 0.369 nan 4.420 nan 0.000 0.281 128 P C -0.770 176.562 177.300 0.053 0.000 1.281 128 P CA -0.488 62.684 63.100 0.119 0.000 0.811 128 P CB 1.676 33.510 31.700 0.224 0.000 1.154 129 S N -1.322 114.412 115.700 0.056 0.000 2.776 129 S HA 0.450 4.938 4.470 0.030 0.000 0.292 129 S C -1.772 172.921 174.600 0.156 0.000 1.187 129 S CA -0.652 57.615 58.200 0.112 0.000 0.834 129 S CB 0.139 63.518 63.200 0.299 0.000 1.199 129 S HN 0.434 nan 8.310 nan 0.000 0.514 130 W N 3.364 124.648 121.300 -0.027 0.000 2.322 130 W HA 0.324 5.002 4.660 0.030 0.000 0.328 130 W C -2.292 174.129 176.519 -0.162 0.000 1.395 130 W CA -1.398 55.827 57.345 -0.201 0.000 1.267 130 W CB 0.219 29.416 29.460 -0.437 0.000 1.259 130 W HN 0.519 nan 8.180 nan 0.000 0.560 131 P HA -0.222 nan 4.420 nan 0.000 0.219 131 P C 1.284 178.251 177.300 -0.555 0.000 1.146 131 P CA 1.695 64.587 63.100 -0.348 0.000 0.808 131 P CB 0.264 31.797 31.700 -0.278 0.000 0.779 132 N N -1.437 116.557 118.700 -1.177 0.000 2.459 132 N HA -0.122 4.636 4.740 0.030 0.000 0.181 132 N C 1.468 176.547 175.510 -0.718 0.000 1.046 132 N CA 0.777 53.139 53.050 -1.146 0.000 0.904 132 N CB -0.569 36.817 38.487 -1.835 0.000 0.964 132 N HN 0.289 nan 8.380 nan 0.000 0.444 133 H N -0.214 118.600 119.070 -0.427 0.000 2.289 133 H HA -0.142 4.432 4.556 0.030 0.000 0.296 133 H C 1.991 177.254 175.328 -0.108 0.000 1.091 133 H CA 1.699 57.666 56.048 -0.135 0.000 1.274 133 H CB 0.120 29.986 29.762 0.174 0.000 1.364 133 H HN 0.173 nan 8.280 nan 0.000 0.490 134 K N 0.477 120.922 120.400 0.075 0.000 2.032 134 K HA -0.162 4.176 4.320 0.030 0.000 0.209 134 K C 2.353 178.936 176.600 -0.028 0.000 1.048 134 K CA 1.727 58.050 56.287 0.060 0.000 0.927 134 K CB 0.014 32.510 32.500 -0.006 0.000 0.712 134 K HN 0.112 nan 8.250 nan 0.000 0.441 135 S N 0.274 115.891 115.700 -0.137 0.000 2.368 135 S HA -0.126 4.362 4.470 0.030 0.000 0.225 135 S C 1.955 176.460 174.600 -0.157 0.000 1.030 135 S CA 1.405 59.515 58.200 -0.151 0.000 0.999 135 S CB -0.208 62.866 63.200 -0.210 0.000 0.844 135 S HN 0.147 nan 8.310 nan 0.000 0.459 136 V N 1.218 120.974 119.914 -0.263 0.000 2.261 136 V HA -0.149 3.989 4.120 0.030 0.000 0.246 136 V C 1.997 177.934 176.094 -0.262 0.000 1.047 136 V CA 1.733 63.843 62.300 -0.316 0.000 1.015 136 V CB -0.880 30.652 31.823 -0.485 0.000 0.642 136 V HN 0.379 nan 8.190 nan 0.000 0.446 137 F N 0.902 120.860 119.950 0.012 0.000 2.134 137 F HA -0.109 4.437 4.527 0.031 0.000 0.299 137 F C 2.252 178.043 175.800 -0.016 0.000 1.097 137 F CA 1.544 59.546 58.000 0.003 0.000 1.264 137 F CB -1.316 37.676 39.000 -0.012 0.000 1.001 137 F HN 0.193 nan 8.300 nan 0.000 0.479 138 N N -0.307 118.467 118.700 0.124 0.000 2.149 138 N HA -0.183 4.575 4.740 0.030 0.000 0.188 138 N C 1.845 177.370 175.510 0.026 0.000 1.019 138 N CA 1.353 54.433 53.050 0.049 0.000 0.857 138 N CB -0.251 38.240 38.487 0.008 0.000 0.997 138 N HN 0.129 nan 8.380 nan 0.000 0.426 139 S N 0.338 116.041 115.700 0.004 0.000 2.419 139 S HA -0.059 4.429 4.470 0.030 0.000 0.233 139 S C 1.815 176.427 174.600 0.020 0.000 1.016 139 S CA 0.881 59.079 58.200 -0.003 0.000 0.974 139 S CB -0.041 63.144 63.200 -0.026 0.000 0.786 139 S HN 0.446 nan 8.310 nan 0.000 0.492 140 A N 0.155 123.003 122.820 0.047 0.000 2.251 140 A HA 0.513 4.851 4.320 0.030 0.000 0.209 140 A C 1.549 179.165 177.584 0.053 0.000 1.187 140 A CA 0.682 52.756 52.037 0.063 0.000 0.823 140 A CB -0.599 18.465 19.000 0.106 0.000 0.846 140 A HN 0.830 nan 8.150 nan 0.000 0.486 141 G N -1.210 107.616 108.800 0.044 0.000 2.132 141 G HA2 -0.182 3.796 3.960 0.030 0.000 0.234 141 G HA3 -0.182 3.796 3.960 0.030 0.000 0.234 141 G C -0.059 174.857 174.900 0.026 0.000 0.989 141 G CA 0.186 45.302 45.100 0.027 0.000 0.676 141 G HN 0.424 nan 8.290 nan 0.000 0.522 142 L N 0.775 122.029 121.223 0.052 0.000 2.307 142 L HA 0.494 4.852 4.340 0.030 0.000 0.282 142 L C 0.721 177.592 176.870 0.001 0.000 1.051 142 L CA -0.903 53.955 54.840 0.030 0.000 0.804 142 L CB 1.105 43.200 42.059 0.060 0.000 1.197 142 L HN 0.185 nan 8.230 nan 0.000 0.431 143 E N 1.810 121.977 120.200 -0.056 0.000 2.383 143 E HA 0.258 4.626 4.350 0.030 0.000 0.264 143 E C -0.955 175.544 176.600 -0.168 0.000 1.050 143 E CA -0.365 55.973 56.400 -0.102 0.000 0.896 143 E CB 1.608 31.230 29.700 -0.130 0.000 0.982 143 E HN 0.211 nan 8.360 nan 0.000 0.424 144 V N 4.034 123.845 119.914 -0.173 0.000 2.448 144 V HA 0.348 4.485 4.120 0.030 0.000 0.295 144 V C -0.058 175.826 176.094 -0.350 0.000 1.025 144 V CA -0.779 61.381 62.300 -0.233 0.000 0.859 144 V CB 1.318 33.095 31.823 -0.076 0.000 0.988 144 V HN 0.553 nan 8.190 nan 0.000 0.431 145 R N 2.828 122.965 120.500 -0.605 0.000 2.778 145 R HA 0.633 4.991 4.340 0.030 0.000 0.277 145 R C -0.596 175.430 176.300 -0.457 0.000 0.977 145 R CA -0.756 54.899 56.100 -0.742 0.000 0.950 145 R CB 2.164 31.546 30.300 -1.531 0.000 1.165 145 R HN 0.710 nan 8.270 nan 0.000 0.474 146 E N 1.506 121.590 120.200 -0.195 0.000 2.191 146 E HA 0.279 4.647 4.350 0.030 0.000 0.274 146 E C -0.941 175.845 176.600 0.308 0.000 0.948 146 E CA -0.690 55.719 56.400 0.016 0.000 0.802 146 E CB 1.555 31.242 29.700 -0.021 0.000 1.137 146 E HN 0.428 nan 8.360 nan 0.000 0.397 147 Y N -0.147 120.293 120.300 0.233 0.000 2.409 147 Y HA 0.703 5.271 4.550 0.030 0.000 0.339 147 Y C -0.125 175.864 175.900 0.149 0.000 1.033 147 Y CA -1.534 56.679 58.100 0.189 0.000 1.094 147 Y CB 0.747 39.262 38.460 0.093 0.000 1.210 147 Y HN 0.490 nan 8.280 nan 0.000 0.456 148 A N 2.769 125.756 122.820 0.279 0.000 2.520 148 A HA 0.234 4.572 4.320 0.030 0.000 0.235 148 A C -0.603 177.161 177.584 0.300 0.000 1.065 148 A CA 0.536 52.697 52.037 0.206 0.000 0.764 148 A CB -0.217 18.861 19.000 0.130 0.000 1.002 148 A HN 1.072 nan 8.150 nan 0.000 0.502 149 Y N 0.312 120.662 120.300 0.084 0.000 3.032 149 Y HA 0.199 4.767 4.550 0.030 0.000 0.232 149 Y C -0.325 175.636 175.900 0.101 0.000 1.099 149 Y CA 0.103 58.244 58.100 0.069 0.000 1.328 149 Y CB 0.215 38.640 38.460 -0.057 0.000 1.432 149 Y HN 0.663 nan 8.280 nan 0.000 0.433 150 Y N 3.098 123.463 120.300 0.109 0.000 2.341 150 Y HA 0.374 4.942 4.550 0.030 0.000 0.340 150 Y C -0.571 175.333 175.900 0.006 0.000 0.997 150 Y CA -1.510 56.632 58.100 0.069 0.000 1.149 150 Y CB 0.571 39.167 38.460 0.227 0.000 1.171 150 Y HN 0.099 nan 8.280 nan 0.000 0.494 151 D N 5.289 125.403 120.400 -0.477 0.000 2.422 151 D HA 0.212 4.870 4.640 0.030 0.000 0.227 151 D C 0.701 176.416 176.300 -0.975 0.000 1.190 151 D CA 0.305 53.988 54.000 -0.528 0.000 0.905 151 D CB 1.064 41.664 40.800 -0.333 0.000 1.034 151 D HN 0.787 nan 8.370 nan 0.000 0.507 152 A N 3.936 126.235 122.820 -0.869 0.000 2.070 152 A HA -0.157 4.181 4.320 0.030 0.000 0.220 152 A C 1.888 179.067 177.584 -0.675 0.000 1.159 152 A CA 1.150 52.719 52.037 -0.780 0.000 0.656 152 A CB -0.292 18.542 19.000 -0.276 0.000 0.800 152 A HN 0.698 nan 8.150 nan 0.000 0.453 153 E N 0.011 119.891 120.200 -0.533 0.000 2.028 153 E HA -0.121 4.247 4.350 0.030 0.000 0.190 153 E C 1.417 177.666 176.600 -0.586 0.000 0.984 153 E CA 1.158 57.291 56.400 -0.446 0.000 0.800 153 E CB -0.181 29.362 29.700 -0.263 0.000 0.758 153 E HN 0.742 nan 8.360 nan 0.000 0.448 154 N N -0.727 117.665 118.700 -0.514 0.000 2.280 154 N HA -0.003 4.755 4.740 0.030 0.000 0.192 154 N C -0.699 174.628 175.510 -0.304 0.000 1.109 154 N CA 0.062 52.912 53.050 -0.333 0.000 0.855 154 N CB 0.354 38.739 38.487 -0.171 0.000 0.974 154 N HN 0.245 nan 8.380 nan 0.000 0.482 155 H N -0.068 118.768 119.070 -0.389 0.000 2.770 155 H HA -0.134 4.440 4.556 0.030 0.000 0.309 155 H C 0.051 175.331 175.328 -0.081 0.000 1.206 155 H CA 1.181 57.022 56.048 -0.345 0.000 1.147 155 H CB -2.358 26.909 29.762 -0.826 0.000 1.422 155 H HN 0.375 nan 8.280 nan 0.000 0.420 156 T N -2.762 111.743 114.554 -0.081 0.000 2.831 156 T HA 0.552 4.920 4.350 0.030 0.000 0.287 156 T C 0.122 174.776 174.700 -0.077 0.000 1.070 156 T CA -1.276 60.816 62.100 -0.013 0.000 1.010 156 T CB 2.434 71.282 68.868 -0.035 0.000 1.264 156 T HN 0.101 nan 8.240 nan 0.000 0.532 157 L N 2.089 123.243 121.223 -0.114 0.000 2.369 157 L HA 0.374 4.732 4.340 0.030 0.000 0.279 157 L C -0.047 176.735 176.870 -0.147 0.000 1.108 157 L CA 0.043 54.734 54.840 -0.249 0.000 0.852 157 L CB -0.021 41.864 42.059 -0.291 0.000 1.169 157 L HN 0.715 nan 8.230 nan 0.000 0.452 158 D N 4.229 124.534 120.400 -0.158 0.000 2.551 158 D HA -0.069 4.589 4.640 0.030 0.000 0.223 158 D C 0.938 177.228 176.300 -0.017 0.000 1.144 158 D CA 0.110 54.064 54.000 -0.076 0.000 1.025 158 D CB -0.082 40.670 40.800 -0.080 0.000 1.085 158 D HN 0.582 nan 8.370 nan 0.000 0.506 159 F N 2.022 121.897 119.950 -0.125 0.000 2.186 159 F HA -0.153 4.392 4.527 0.030 0.000 0.299 159 F C 1.688 177.464 175.800 -0.040 0.000 1.090 159 F CA 1.159 59.103 58.000 -0.093 0.000 1.307 159 F CB 0.337 39.284 39.000 -0.089 0.000 1.019 159 F HN 0.221 nan 8.300 nan 0.000 0.489 160 D N 0.173 120.568 120.400 -0.009 0.000 2.117 160 D HA -0.146 4.512 4.640 0.030 0.000 0.197 160 D C 2.392 178.633 176.300 -0.098 0.000 0.987 160 D CA 1.469 55.428 54.000 -0.069 0.000 0.829 160 D CB -0.630 40.167 40.800 -0.005 0.000 0.961 160 D HN 0.346 nan 8.370 nan 0.000 0.460 161 A N 1.017 123.801 122.820 -0.061 0.000 1.933 161 A HA -0.117 4.221 4.320 0.030 0.000 0.218 161 A C 2.284 179.849 177.584 -0.032 0.000 1.175 161 A CA 0.852 52.869 52.037 -0.033 0.000 0.628 161 A CB -0.790 18.205 19.000 -0.008 0.000 0.814 161 A HN 0.277 nan 8.150 nan 0.000 0.444 162 L N -0.272 120.910 121.223 -0.068 0.000 1.989 162 L HA -0.184 4.174 4.340 0.030 0.000 0.211 162 L C 2.279 179.053 176.870 -0.161 0.000 1.071 162 L CA 1.625 56.439 54.840 -0.043 0.000 0.749 162 L CB -0.260 41.756 42.059 -0.071 0.000 0.890 162 L HN 0.316 nan 8.230 nan 0.000 0.431 163 I N 0.341 120.734 120.570 -0.296 0.000 2.226 163 I HA -0.306 3.881 4.170 0.030 0.000 0.245 163 I C 2.295 178.344 176.117 -0.115 0.000 1.100 163 I CA 1.764 62.925 61.300 -0.230 0.000 1.374 163 I CB -1.754 36.064 38.000 -0.303 0.000 1.057 163 I HN 0.482 nan 8.210 nan 0.000 0.413 164 N N 1.272 119.915 118.700 -0.095 0.000 2.084 164 N HA -0.192 4.566 4.740 0.030 0.000 0.190 164 N C 2.036 177.519 175.510 -0.044 0.000 1.030 164 N CA 2.192 55.212 53.050 -0.050 0.000 0.849 164 N CB -0.052 38.416 38.487 -0.031 0.000 1.012 164 N HN 0.382 nan 8.380 nan 0.000 0.423 165 S N 0.077 115.756 115.700 -0.034 0.000 2.368 165 S HA -0.094 4.394 4.470 0.030 0.000 0.225 165 S C 2.007 176.497 174.600 -0.185 0.000 1.030 165 S CA 0.853 59.048 58.200 -0.008 0.000 0.999 165 S CB -0.762 62.503 63.200 0.109 0.000 0.844 165 S HN 0.355 nan 8.310 nan 0.000 0.459 166 L N 1.392 122.439 121.223 -0.293 0.000 2.465 166 L HA 0.073 4.431 4.340 0.030 0.000 0.224 166 L C 1.962 178.648 176.870 -0.306 0.000 1.145 166 L CA 0.460 54.942 54.840 -0.597 0.000 0.834 166 L CB -0.716 40.936 42.059 -0.679 0.000 0.944 166 L HN 0.287 nan 8.230 nan 0.000 0.451 167 N N 0.002 118.635 118.700 -0.111 0.000 2.364 167 N HA -0.166 4.592 4.740 0.030 0.000 0.183 167 N C 1.608 177.088 175.510 -0.051 0.000 1.022 167 N CA 0.793 53.834 53.050 -0.014 0.000 0.883 167 N CB 0.073 38.557 38.487 -0.005 0.000 0.965 167 N HN 0.206 nan 8.380 nan 0.000 0.438 168 E N 0.008 120.119 120.200 -0.148 0.000 2.427 168 E HA 0.081 4.449 4.350 0.030 0.000 0.196 168 E C 0.206 176.755 176.600 -0.084 0.000 1.028 168 E CA 0.037 56.410 56.400 -0.046 0.000 0.864 168 E CB -0.191 29.577 29.700 0.114 0.000 0.813 168 E HN 0.280 nan 8.360 nan 0.000 0.514 169 A N 1.715 124.233 122.820 -0.503 0.000 2.450 169 A HA 0.135 4.473 4.320 0.030 0.000 0.255 169 A C 0.232 177.860 177.584 0.073 0.000 1.096 169 A CA -0.110 51.631 52.037 -0.494 0.000 0.778 169 A CB 0.174 18.327 19.000 -1.412 0.000 1.031 169 A HN 0.018 nan 8.150 nan 0.000 0.494 170 Q N 1.016 120.933 119.800 0.196 0.000 2.260 170 Q HA 0.545 4.903 4.340 0.030 0.000 0.238 170 Q C 0.353 176.515 176.000 0.270 0.000 0.948 170 Q CA -0.409 55.520 55.803 0.210 0.000 0.895 170 Q CB 1.249 30.091 28.738 0.173 0.000 1.218 170 Q HN 0.911 nan 8.270 nan 0.000 0.470 171 A N 0.695 123.637 122.820 0.204 0.000 2.546 171 A HA 0.381 4.719 4.320 0.030 0.000 0.243 171 A C 1.137 178.832 177.584 0.185 0.000 1.063 171 A CA 0.844 52.994 52.037 0.188 0.000 0.757 171 A CB -0.866 18.191 19.000 0.095 0.000 0.991 171 A HN 0.999 nan 8.150 nan 0.000 0.503 172 G N 2.163 111.091 108.800 0.213 0.000 2.175 172 G HA2 -0.180 3.798 3.960 0.030 0.000 0.244 172 G HA3 -0.180 3.798 3.960 0.030 0.000 0.244 172 G C -0.081 174.926 174.900 0.178 0.000 0.982 172 G CA 0.287 45.490 45.100 0.173 0.000 0.641 172 G HN 0.819 nan 8.290 nan 0.000 0.527 173 D N 0.075 120.612 120.400 0.227 0.000 2.339 173 D HA 0.507 5.165 4.640 0.030 0.000 0.245 173 D C 0.660 177.068 176.300 0.180 0.000 1.115 173 D CA -0.129 53.997 54.000 0.210 0.000 0.917 173 D CB 1.729 42.706 40.800 0.295 0.000 1.192 173 D HN 0.132 nan 8.370 nan 0.000 0.428 174 V N 1.738 121.720 119.914 0.113 0.000 2.509 174 V HA 0.296 4.434 4.120 0.030 0.000 0.284 174 V C 0.120 176.203 176.094 -0.019 0.000 1.047 174 V CA -0.587 61.743 62.300 0.049 0.000 0.952 174 V CB 1.746 33.541 31.823 -0.047 0.000 0.988 174 V HN 0.218 nan 8.190 nan 0.000 0.469 175 V N 5.897 125.751 119.914 -0.100 0.000 2.409 175 V HA 0.397 4.535 4.120 0.030 0.000 0.291 175 V C -0.330 175.464 176.094 -0.499 0.000 1.020 175 V CA -0.615 61.467 62.300 -0.364 0.000 0.848 175 V CB 1.614 33.030 31.823 -0.678 0.000 0.990 175 V HN 0.685 nan 8.190 nan 0.000 0.430 176 L N 6.015 126.970 121.223 -0.447 0.000 2.290 176 L HA 0.628 4.986 4.340 0.030 0.000 0.284 176 L C -1.093 175.470 176.870 -0.512 0.000 1.078 176 L CA 0.580 55.193 54.840 -0.380 0.000 0.815 176 L CB 0.380 42.278 42.059 -0.269 0.000 1.162 176 L HN 0.449 nan 8.230 nan 0.000 0.435 177 F N 3.452 123.271 119.950 -0.218 0.000 2.482 177 F HA 0.427 4.971 4.527 0.029 0.000 0.331 177 F C 0.278 176.038 175.800 -0.066 0.000 1.115 177 F CA -0.586 57.307 58.000 -0.178 0.000 0.955 177 F CB 1.122 39.685 39.000 -0.728 0.000 1.136 177 F HN 0.432 nan 8.300 nan 0.000 0.452 178 H N 2.035 121.222 119.070 0.195 0.000 2.819 178 H HA 0.119 4.693 4.556 0.030 0.000 0.303 178 H C 1.062 176.485 175.328 0.159 0.000 1.058 178 H CA 0.132 56.259 56.048 0.132 0.000 1.471 178 H CB 1.445 31.306 29.762 0.166 0.000 1.480 178 H HN 0.989 nan 8.280 nan 0.000 0.517 179 G N 3.041 111.706 108.800 -0.224 0.000 2.440 179 G HA2 -0.169 3.808 3.960 0.030 0.000 0.218 179 G HA3 -0.169 3.808 3.960 0.030 0.000 0.218 179 G C 0.567 175.381 174.900 -0.144 0.000 1.154 179 G CA 1.149 45.747 45.100 -0.836 0.000 0.767 179 G HN 0.777 nan 8.290 nan 0.000 0.552 180 C N -5.110 114.217 119.300 0.045 0.000 3.306 180 C HA 0.512 4.990 4.460 0.030 0.000 0.335 180 C C 0.396 175.573 174.990 0.312 0.000 1.382 180 C CA -0.957 58.237 59.018 0.293 0.000 1.254 180 C CB 0.691 28.611 27.740 0.301 0.000 1.555 180 C HN 0.911 nan 8.230 nan 0.000 0.463 181 C N 1.579 121.053 119.300 0.290 0.000 3.727 181 C HA -0.141 4.337 4.460 0.030 0.000 0.293 181 C C 0.485 175.612 174.990 0.229 0.000 1.339 181 C CA 1.213 60.353 59.018 0.203 0.000 2.150 181 C CB -3.503 24.290 27.740 0.090 0.000 1.383 181 C HN 1.479 nan 8.230 nan 0.000 0.614 182 H N 1.455 120.636 119.070 0.185 0.000 3.140 182 H HA 0.222 4.796 4.556 0.030 0.000 0.316 182 H C 0.466 175.837 175.328 0.071 0.000 0.986 182 H CA 1.527 57.630 56.048 0.092 0.000 1.397 182 H CB 0.491 30.224 29.762 -0.047 0.000 1.377 182 H HN 0.624 nan 8.280 nan 0.000 0.585 183 N N 5.947 124.470 118.700 -0.296 0.000 2.446 183 N HA 0.200 4.958 4.740 0.030 0.000 0.265 183 N C -2.350 172.917 175.510 -0.405 0.000 0.975 183 N CA -2.466 50.483 53.050 -0.168 0.000 0.928 183 N CB 1.702 40.216 38.487 0.045 0.000 1.160 183 N HN 0.454 nan 8.380 nan 0.000 0.495 184 P HA 0.124 nan 4.420 nan 0.000 0.267 184 P C 0.664 177.723 177.300 -0.401 0.000 1.289 184 P CA 0.294 63.155 63.100 -0.399 0.000 0.866 184 P CB 0.323 31.704 31.700 -0.532 0.000 1.309 185 T N -4.795 109.635 114.554 -0.207 0.000 3.035 185 T HA 0.215 4.583 4.350 0.030 0.000 0.259 185 T C 1.714 176.449 174.700 0.059 0.000 1.078 185 T CA 1.072 63.041 62.100 -0.219 0.000 1.132 185 T CB -1.190 67.616 68.868 -0.103 0.000 0.900 185 T HN 0.144 nan 8.240 nan 0.000 0.480 186 G N 1.519 110.413 108.800 0.156 0.000 2.175 186 G HA2 -0.235 3.743 3.960 0.030 0.000 0.265 186 G HA3 -0.235 3.743 3.960 0.030 0.000 0.265 186 G C 0.046 175.072 174.900 0.210 0.000 0.979 186 G CA 0.392 45.597 45.100 0.175 0.000 0.663 186 G HN 0.685 nan 8.290 nan 0.000 0.533 187 I N 1.633 122.345 120.570 0.236 0.000 2.304 187 I HA 0.354 4.542 4.170 0.030 0.000 0.291 187 I C -0.629 175.624 176.117 0.227 0.000 1.018 187 I CA -0.653 60.768 61.300 0.202 0.000 1.260 187 I CB 1.037 39.137 38.000 0.167 0.000 1.390 187 I HN -0.070 nan 8.210 nan 0.000 0.475 188 D N 7.911 128.421 120.400 0.183 0.000 2.252 188 D HA 0.413 5.071 4.640 0.030 0.000 0.245 188 D C -2.399 173.899 176.300 -0.004 0.000 1.009 188 D CA -1.537 52.578 54.000 0.191 0.000 0.870 188 D CB 1.534 42.514 40.800 0.299 0.000 1.251 188 D HN 0.143 nan 8.370 nan 0.000 0.460 189 P HA 0.064 nan 4.420 nan 0.000 0.269 189 P C 0.187 177.323 177.300 -0.272 0.000 1.209 189 P CA -0.158 62.643 63.100 -0.499 0.000 0.776 189 P CB 0.254 31.213 31.700 -1.236 0.000 0.876 190 T N 0.140 114.585 114.554 -0.183 0.000 2.748 190 T HA 0.018 4.386 4.350 0.030 0.000 0.304 190 T C 1.153 175.926 174.700 0.120 0.000 1.041 190 T CA -0.520 61.574 62.100 -0.010 0.000 1.033 190 T CB 0.190 69.023 68.868 -0.059 0.000 0.995 190 T HN 0.174 nan 8.240 nan 0.000 0.536 191 L N 0.729 122.089 121.223 0.228 0.000 2.042 191 L HA -0.027 4.331 4.340 0.030 0.000 0.210 191 L C 2.601 179.602 176.870 0.220 0.000 1.076 191 L CA 1.867 56.895 54.840 0.312 0.000 0.749 191 L CB -1.215 40.967 42.059 0.205 0.000 0.893 191 L HN 0.878 nan 8.230 nan 0.000 0.432 192 E N -1.099 119.154 120.200 0.089 0.000 2.110 192 E HA -0.259 4.109 4.350 0.030 0.000 0.193 192 E C 2.162 178.757 176.600 -0.008 0.000 0.988 192 E CA 1.362 57.783 56.400 0.036 0.000 0.804 192 E CB -0.120 29.572 29.700 -0.014 0.000 0.745 192 E HN 0.656 nan 8.360 nan 0.000 0.458 193 Q N -0.404 119.312 119.800 -0.140 0.000 2.079 193 Q HA -0.166 4.192 4.340 0.030 0.000 0.200 193 Q C 1.844 177.872 176.000 0.046 0.000 0.974 193 Q CA 1.312 56.919 55.803 -0.326 0.000 0.840 193 Q CB -0.191 28.112 28.738 -0.726 0.000 0.898 193 Q HN 0.416 nan 8.270 nan 0.000 0.430 194 W N 1.285 122.660 121.300 0.125 0.000 2.338 194 W HA -0.242 4.436 4.660 0.030 0.000 0.304 194 W C 2.368 179.008 176.519 0.202 0.000 1.212 194 W CA 0.941 58.432 57.345 0.245 0.000 1.264 194 W CB 0.017 29.626 29.460 0.248 0.000 1.142 194 W HN 0.257 nan 8.180 nan 0.000 0.512 195 Q N -0.806 119.205 119.800 0.353 0.000 2.079 195 Q HA -0.164 4.194 4.340 0.030 0.000 0.200 195 Q C 2.068 178.138 176.000 0.117 0.000 0.974 195 Q CA 2.071 57.982 55.803 0.180 0.000 0.840 195 Q CB -0.617 28.195 28.738 0.123 0.000 0.898 195 Q HN 0.187 nan 8.270 nan 0.000 0.430 196 T N 1.417 116.064 114.554 0.156 0.000 2.684 196 T HA -0.133 4.235 4.350 0.030 0.000 0.267 196 T C 1.825 176.638 174.700 0.188 0.000 1.036 196 T CA 1.014 63.218 62.100 0.173 0.000 1.148 196 T CB -0.223 68.805 68.868 0.266 0.000 0.863 196 T HN 0.178 nan 8.240 nan 0.000 0.436 197 L N 0.636 122.038 121.223 0.299 0.000 2.083 197 L HA -0.065 4.293 4.340 0.030 0.000 0.209 197 L C 3.016 179.910 176.870 0.040 0.000 1.083 197 L CA 1.076 56.108 54.840 0.321 0.000 0.752 197 L CB -0.662 41.704 42.059 0.511 0.000 0.899 197 L HN 0.239 nan 8.230 nan 0.000 0.433 198 A N -0.291 122.355 122.820 -0.290 0.000 1.877 198 A HA -0.283 4.054 4.320 0.030 0.000 0.216 198 A C 2.227 179.613 177.584 -0.330 0.000 1.186 198 A CA 1.908 53.457 52.037 -0.812 0.000 0.620 198 A CB -0.529 18.118 19.000 -0.589 0.000 0.822 198 A HN 0.387 nan 8.150 nan 0.000 0.443 199 Q N -0.603 119.086 119.800 -0.184 0.000 2.050 199 Q HA -0.130 4.228 4.340 0.030 0.000 0.202 199 Q C 1.868 177.755 176.000 -0.188 0.000 0.980 199 Q CA 1.810 57.516 55.803 -0.161 0.000 0.840 199 Q CB -0.550 28.133 28.738 -0.092 0.000 0.898 199 Q HN 0.496 nan 8.270 nan 0.000 0.424 200 L N -0.107 121.023 121.223 -0.155 0.000 2.017 200 L HA -0.136 4.221 4.340 0.030 0.000 0.208 200 L C 2.117 178.661 176.870 -0.544 0.000 1.073 200 L CA 2.188 56.869 54.840 -0.266 0.000 0.745 200 L CB -0.884 41.092 42.059 -0.138 0.000 0.894 200 L HN 0.177 nan 8.230 nan 0.000 0.432 201 S N -1.194 114.304 115.700 -0.337 0.000 2.383 201 S HA -0.174 4.314 4.470 0.030 0.000 0.229 201 S C 1.979 176.454 174.600 -0.208 0.000 1.030 201 S CA 1.412 59.476 58.200 -0.227 0.000 1.002 201 S CB -0.511 63.035 63.200 0.576 0.000 0.829 201 S HN 0.351 nan 8.310 nan 0.000 0.467 202 V N 1.938 121.690 119.914 -0.269 0.000 2.295 202 V HA -0.189 3.949 4.120 0.030 0.000 0.246 202 V C 2.347 178.278 176.094 -0.273 0.000 1.049 202 V CA 1.710 63.806 62.300 -0.341 0.000 1.024 202 V CB -0.657 30.917 31.823 -0.415 0.000 0.648 202 V HN 0.504 nan 8.190 nan 0.000 0.447 203 E N -0.195 119.824 120.200 -0.302 0.000 2.110 203 E HA -0.175 4.192 4.350 0.030 0.000 0.193 203 E C 2.060 178.481 176.600 -0.299 0.000 0.988 203 E CA 0.852 57.097 56.400 -0.259 0.000 0.804 203 E CB -0.076 29.483 29.700 -0.235 0.000 0.745 203 E HN 0.429 nan 8.360 nan 0.000 0.458 204 K N -0.591 119.500 120.400 -0.515 0.000 2.400 204 K HA 0.060 4.398 4.320 0.030 0.000 0.194 204 K C 1.050 177.414 176.600 -0.394 0.000 1.033 204 K CA 0.734 56.675 56.287 -0.577 0.000 1.021 204 K CB 0.855 32.665 32.500 -1.150 0.000 0.808 204 K HN 0.266 nan 8.250 nan 0.000 0.505 205 G N 1.790 110.422 108.800 -0.281 0.000 2.160 205 G HA2 -0.171 3.806 3.960 0.030 0.000 0.244 205 G HA3 -0.171 3.806 3.960 0.030 0.000 0.244 205 G C -0.421 174.592 174.900 0.188 0.000 1.022 205 G CA -0.210 44.878 45.100 -0.019 0.000 0.741 205 G HN 0.089 nan 8.290 nan 0.000 0.508 206 W N -0.825 120.563 121.300 0.146 0.000 2.202 206 W HA 0.634 5.312 4.660 0.030 0.000 0.332 206 W C 0.404 177.061 176.519 0.230 0.000 1.263 206 W CA -1.632 55.812 57.345 0.165 0.000 1.223 206 W CB 0.399 29.959 29.460 0.168 0.000 1.128 206 W HN 0.207 nan 8.180 nan 0.000 0.573 207 L N 6.079 127.552 121.223 0.416 0.000 2.261 207 L HA 0.435 4.793 4.340 0.030 0.000 0.289 207 L C -2.307 174.755 176.870 0.321 0.000 1.059 207 L CA -2.015 53.023 54.840 0.331 0.000 0.816 207 L CB 0.452 42.659 42.059 0.247 0.000 1.191 207 L HN 0.010 nan 8.230 nan 0.000 0.431 208 P HA 0.159 nan 4.420 nan 0.000 0.276 208 P C -1.351 176.131 177.300 0.302 0.000 1.235 208 P CA -0.307 63.023 63.100 0.383 0.000 0.772 208 P CB 0.831 32.793 31.700 0.436 0.000 0.871 209 L N 5.612 126.952 121.223 0.195 0.000 2.345 209 L HA 0.495 4.853 4.340 0.030 0.000 0.274 209 L C -1.492 175.461 176.870 0.139 0.000 0.999 209 L CA -0.755 54.200 54.840 0.191 0.000 0.849 209 L CB -0.389 41.732 42.059 0.102 0.000 1.220 209 L HN 0.188 nan 8.230 nan 0.000 0.422 210 F N 3.466 123.521 119.950 0.174 0.000 2.410 210 F HA 0.295 4.839 4.527 0.029 0.000 0.348 210 F C 0.732 176.609 175.800 0.129 0.000 1.106 210 F CA -0.103 57.990 58.000 0.155 0.000 1.163 210 F CB 1.009 40.124 39.000 0.191 0.000 1.129 210 F HN 0.440 nan 8.300 nan 0.000 0.516 211 D N 4.286 124.764 120.400 0.129 0.000 2.392 211 D HA 0.198 4.856 4.640 0.030 0.000 0.228 211 D C -1.304 174.971 176.300 -0.041 0.000 1.074 211 D CA -0.233 53.799 54.000 0.053 0.000 0.838 211 D CB 0.314 41.089 40.800 -0.041 0.000 1.067 211 D HN 0.284 nan 8.370 nan 0.000 0.511 212 F N 2.719 122.653 119.950 -0.026 0.000 2.453 212 F HA 0.413 4.957 4.527 0.030 0.000 0.358 212 F C 0.979 176.627 175.800 -0.253 0.000 1.129 212 F CA -0.533 57.423 58.000 -0.074 0.000 1.200 212 F CB 1.478 40.416 39.000 -0.103 0.000 1.431 212 F HN 0.548 nan 8.300 nan 0.000 0.503 213 A N 1.776 124.440 122.820 -0.259 0.000 2.267 213 A HA 0.135 4.473 4.320 0.030 0.000 0.213 213 A C 0.057 177.039 177.584 -1.002 0.000 1.192 213 A CA 0.535 52.152 52.037 -0.699 0.000 0.851 213 A CB -0.212 18.177 19.000 -1.017 0.000 0.881 213 A HN 0.627 nan 8.150 nan 0.000 0.494 214 Y N -0.370 119.858 120.300 -0.119 0.000 2.712 214 Y HA 0.294 4.862 4.550 0.030 0.000 0.250 214 Y C 0.439 176.299 175.900 -0.066 0.000 1.101 214 Y CA -0.936 57.016 58.100 -0.247 0.000 1.118 214 Y CB -0.202 38.165 38.460 -0.154 0.000 1.203 214 Y HN 0.348 nan 8.280 nan 0.000 0.587 215 Q N 0.923 120.792 119.800 0.115 0.000 2.274 215 Q HA 0.352 4.710 4.340 0.030 0.000 0.280 215 Q C 1.190 177.286 176.000 0.160 0.000 1.047 215 Q CA 1.557 57.477 55.803 0.196 0.000 0.907 215 Q CB 0.336 29.139 28.738 0.109 0.000 1.171 215 Q HN 0.811 nan 8.270 nan 0.000 0.381 216 G N 3.413 112.328 108.800 0.193 0.000 2.213 216 G HA2 -0.286 3.692 3.960 0.030 0.000 0.226 216 G HA3 -0.286 3.692 3.960 0.030 0.000 0.226 216 G C 0.361 175.439 174.900 0.296 0.000 0.992 216 G CA 0.112 45.314 45.100 0.170 0.000 0.632 216 G HN 0.707 nan 8.290 nan 0.000 0.511 217 F N 1.140 121.128 119.950 0.063 0.000 2.664 217 F HA 0.391 4.935 4.527 0.028 0.000 0.296 217 F C 2.680 178.498 175.800 0.029 0.000 1.125 217 F CA 0.793 58.811 58.000 0.030 0.000 1.444 217 F CB 0.220 39.262 39.000 0.069 0.000 1.114 217 F HN 0.380 nan 8.300 nan 0.000 0.576 218 A N 0.644 123.610 122.820 0.243 0.000 1.878 218 A HA 0.071 4.409 4.320 0.030 0.000 0.215 218 A C 1.977 179.627 177.584 0.110 0.000 1.310 218 A CA 0.774 52.912 52.037 0.169 0.000 0.612 218 A CB -0.203 18.921 19.000 0.206 0.000 0.989 218 A HN 0.193 nan 8.150 nan 0.000 0.472 219 R N -2.189 118.377 120.500 0.110 0.000 2.350 219 R HA 0.396 4.754 4.340 0.030 0.000 0.199 219 R C 0.487 176.813 176.300 0.043 0.000 0.876 219 R CA 0.625 56.766 56.100 0.069 0.000 1.062 219 R CB 1.116 31.464 30.300 0.079 0.000 1.263 219 R HN 0.635 nan 8.270 nan 0.000 0.641 220 G N -0.775 108.060 108.800 0.059 0.000 2.316 220 G HA2 0.128 4.106 3.960 0.030 0.000 0.296 220 G HA3 0.128 4.106 3.960 0.030 0.000 0.296 220 G C -0.056 174.868 174.900 0.041 0.000 1.399 220 G CA -0.889 44.224 45.100 0.023 0.000 0.833 220 G HN -0.039 nan 8.290 nan 0.000 0.565 221 L N -0.026 121.202 121.223 0.009 0.000 1.989 221 L HA -0.070 4.288 4.340 0.030 0.000 0.211 221 L C 2.805 179.685 176.870 0.018 0.000 1.071 221 L CA 1.518 56.374 54.840 0.027 0.000 0.749 221 L CB -0.219 41.855 42.059 0.025 0.000 0.890 221 L HN 0.558 nan 8.230 nan 0.000 0.431 222 E N 0.075 120.280 120.200 0.009 0.000 2.046 222 E HA -0.185 4.183 4.350 0.030 0.000 0.190 222 E C 2.118 178.731 176.600 0.022 0.000 0.982 222 E CA 1.027 57.427 56.400 0.001 0.000 0.800 222 E CB -0.145 29.555 29.700 0.001 0.000 0.756 222 E HN 0.465 nan 8.360 nan 0.000 0.449 223 E N 1.149 121.375 120.200 0.043 0.000 2.085 223 E HA -0.169 4.199 4.350 0.030 0.000 0.194 223 E C 1.630 178.294 176.600 0.108 0.000 0.994 223 E CA 1.342 57.785 56.400 0.071 0.000 0.801 223 E CB -0.140 29.605 29.700 0.074 0.000 0.743 223 E HN 0.168 nan 8.360 nan 0.000 0.453 224 D N -0.482 119.995 120.400 0.128 0.000 2.264 224 D HA -0.040 4.618 4.640 0.030 0.000 0.208 224 D C 1.278 177.732 176.300 0.257 0.000 0.966 224 D CA 1.109 55.236 54.000 0.213 0.000 0.864 224 D CB -0.071 40.874 40.800 0.242 0.000 0.933 224 D HN 0.219 nan 8.370 nan 0.000 0.499 225 A N 0.210 123.092 122.820 0.104 0.000 2.275 225 A HA 0.027 4.365 4.320 0.030 0.000 0.212 225 A C 1.786 179.340 177.584 -0.051 0.000 1.201 225 A CA 0.079 52.108 52.037 -0.012 0.000 0.843 225 A CB -0.140 18.729 19.000 -0.219 0.000 0.873 225 A HN 0.078 nan 8.150 nan 0.000 0.492 226 E N 0.083 120.276 120.200 -0.013 0.000 2.097 226 E HA -0.182 4.186 4.350 0.030 0.000 0.196 226 E C 2.111 178.617 176.600 -0.156 0.000 1.000 226 E CA 1.101 57.482 56.400 -0.032 0.000 0.804 226 E CB -0.281 29.449 29.700 0.051 0.000 0.740 226 E HN 0.609 nan 8.360 nan 0.000 0.454 227 G N 1.544 110.082 108.800 -0.437 0.000 2.459 227 G HA2 -0.279 3.699 3.960 0.030 0.000 0.217 227 G HA3 -0.279 3.699 3.960 0.030 0.000 0.217 227 G C 1.547 176.009 174.900 -0.730 0.000 1.183 227 G CA 0.821 45.218 45.100 -1.171 0.000 0.776 227 G HN 0.175 nan 8.290 nan 0.000 0.552 228 L N 0.781 121.575 121.223 -0.714 0.000 2.013 228 L HA -0.064 4.294 4.340 0.030 0.000 0.212 228 L C 2.855 179.523 176.870 -0.338 0.000 1.073 228 L CA 1.956 56.267 54.840 -0.881 0.000 0.753 228 L CB -0.589 41.140 42.059 -0.550 0.000 0.890 228 L HN 0.180 nan 8.230 nan 0.000 0.432 229 R N -0.690 119.710 120.500 -0.166 0.000 2.115 229 R HA -0.047 4.311 4.340 0.030 0.000 0.230 229 R C 2.252 178.565 176.300 0.022 0.000 1.111 229 R CA 1.059 57.147 56.100 -0.019 0.000 0.976 229 R CB -0.590 29.706 30.300 -0.007 0.000 0.870 229 R HN 0.549 nan 8.270 nan 0.000 0.445 230 A N 0.622 123.460 122.820 0.030 0.000 1.902 230 A HA -0.151 4.187 4.320 0.030 0.000 0.217 230 A C 1.903 179.576 177.584 0.148 0.000 1.181 230 A CA 1.156 53.252 52.037 0.098 0.000 0.623 230 A CB -0.583 18.509 19.000 0.154 0.000 0.818 230 A HN 0.230 nan 8.150 nan 0.000 0.443 231 F N -0.047 119.916 119.950 0.022 0.000 2.146 231 F HA -0.076 4.470 4.527 0.030 0.000 0.298 231 F C 2.785 178.688 175.800 0.171 0.000 1.096 231 F CA 1.017 59.109 58.000 0.153 0.000 1.275 231 F CB -0.135 38.924 39.000 0.099 0.000 1.008 231 F HN 0.270 nan 8.300 nan 0.000 0.480 232 A N -0.162 122.781 122.820 0.206 0.000 1.972 232 A HA -0.077 4.261 4.320 0.030 0.000 0.219 232 A C 2.265 179.881 177.584 0.053 0.000 1.169 232 A CA 1.462 53.558 52.037 0.099 0.000 0.635 232 A CB -1.134 17.873 19.000 0.012 0.000 0.810 232 A HN 0.318 nan 8.150 nan 0.000 0.446 233 A N -0.982 121.869 122.820 0.052 0.000 2.067 233 A HA 0.012 4.350 4.320 0.030 0.000 0.219 233 A C 2.106 179.694 177.584 0.007 0.000 1.158 233 A CA 1.606 53.651 52.037 0.014 0.000 0.661 233 A CB -0.364 18.643 19.000 0.011 0.000 0.801 233 A HN 0.523 nan 8.150 nan 0.000 0.452 234 M N -1.621 118.001 119.600 0.036 0.000 2.571 234 M HA 0.161 4.659 4.480 0.030 0.000 0.259 234 M C -0.038 176.186 176.300 -0.127 0.000 1.205 234 M CA 0.305 55.566 55.300 -0.064 0.000 1.138 234 M CB 0.104 32.622 32.600 -0.137 0.000 1.329 234 M HN 0.312 nan 8.290 nan 0.000 0.503 235 H N 0.751 119.832 119.070 0.019 0.000 2.463 235 H HA 0.265 4.839 4.556 0.030 0.000 0.332 235 H C 0.284 175.635 175.328 0.039 0.000 1.127 235 H CA -0.176 55.907 56.048 0.057 0.000 1.238 235 H CB 1.970 31.824 29.762 0.154 0.000 1.478 235 H HN 0.055 nan 8.280 nan 0.000 0.499 236 K N 1.354 121.837 120.400 0.139 0.000 2.103 236 K HA -0.033 4.305 4.320 0.030 0.000 0.204 236 K C -0.022 176.655 176.600 0.128 0.000 1.052 236 K CA 1.112 57.456 56.287 0.095 0.000 0.945 236 K CB 0.352 32.894 32.500 0.070 0.000 0.722 236 K HN 0.603 nan 8.250 nan 0.000 0.443 237 E N 0.368 120.690 120.200 0.204 0.000 2.266 237 E HA 0.426 4.793 4.350 0.030 0.000 0.268 237 E C -1.205 175.533 176.600 0.229 0.000 0.879 237 E CA -0.697 55.821 56.400 0.197 0.000 0.762 237 E CB 1.867 31.688 29.700 0.201 0.000 1.199 237 E HN -0.027 nan 8.360 nan 0.000 0.422 238 L N -0.989 120.357 121.223 0.206 0.000 2.999 238 L HA 0.655 5.013 4.340 0.030 0.000 0.274 238 L C -1.665 175.349 176.870 0.240 0.000 1.044 238 L CA -0.826 54.156 54.840 0.235 0.000 0.943 238 L CB 1.009 43.212 42.059 0.240 0.000 1.522 238 L HN 0.529 nan 8.230 nan 0.000 0.400 239 I N 0.452 121.187 120.570 0.274 0.000 2.647 239 I HA 0.746 4.934 4.170 0.030 0.000 0.295 239 I C -1.199 175.091 176.117 0.289 0.000 1.078 239 I CA -1.098 60.355 61.300 0.255 0.000 1.048 239 I CB 2.415 40.566 38.000 0.253 0.000 1.239 239 I HN 0.419 nan 8.210 nan 0.000 0.421 240 V N 4.178 124.234 119.914 0.236 0.000 2.483 240 V HA 0.651 4.789 4.120 0.030 0.000 0.297 240 V C -0.105 176.089 176.094 0.166 0.000 1.027 240 V CA -0.622 61.818 62.300 0.233 0.000 0.855 240 V CB 1.680 33.569 31.823 0.110 0.000 0.995 240 V HN 0.801 nan 8.190 nan 0.000 0.424 241 A N 3.841 126.771 122.820 0.185 0.000 2.256 241 A HA 0.813 5.151 4.320 0.030 0.000 0.317 241 A C 0.243 177.863 177.584 0.060 0.000 1.318 241 A CA -0.312 51.795 52.037 0.118 0.000 0.894 241 A CB 0.655 19.738 19.000 0.139 0.000 1.165 241 A HN 1.017 nan 8.150 nan 0.000 0.525 242 S N 1.445 117.124 115.700 -0.035 0.000 2.607 242 S HA 0.855 5.343 4.470 0.030 0.000 0.303 242 S C -0.193 174.241 174.600 -0.278 0.000 1.086 242 S CA -0.524 57.578 58.200 -0.163 0.000 0.995 242 S CB 1.785 64.808 63.200 -0.294 0.000 1.084 242 S HN 1.184 nan 8.310 nan 0.000 0.507 243 S N 0.068 115.521 115.700 -0.411 0.000 2.541 243 S HA 0.584 5.072 4.470 0.030 0.000 0.280 243 S C -1.412 172.890 174.600 -0.495 0.000 1.112 243 S CA -0.609 57.358 58.200 -0.389 0.000 0.925 243 S CB 0.759 63.757 63.200 -0.337 0.000 1.067 243 S HN 0.682 nan 8.310 nan 0.000 0.479 244 Y N 2.325 122.565 120.300 -0.100 0.000 2.555 244 Y HA 0.295 4.865 4.550 0.034 0.000 0.259 244 Y C 2.185 178.025 175.900 -0.101 0.000 1.179 244 Y CA -0.181 57.892 58.100 -0.045 0.000 1.230 244 Y CB 0.092 38.474 38.460 -0.130 0.000 1.146 244 Y HN 0.588 nan 8.280 nan 0.000 0.526 245 S N 0.276 115.912 115.700 -0.108 0.000 2.353 245 S HA -0.200 4.288 4.470 0.030 0.000 0.222 245 S C 1.959 176.199 174.600 -0.600 0.000 1.035 245 S CA 1.700 59.734 58.200 -0.277 0.000 1.025 245 S CB -0.008 63.105 63.200 -0.146 0.000 0.902 245 S HN 0.303 nan 8.310 nan 0.000 0.440 246 K N 1.807 121.981 120.400 -0.377 0.000 2.044 246 K HA 0.051 4.389 4.320 0.030 0.000 0.204 246 K C 1.716 178.226 176.600 -0.150 0.000 1.049 246 K CA 1.178 57.306 56.287 -0.265 0.000 0.945 246 K CB -0.265 32.096 32.500 -0.232 0.000 0.724 246 K HN 0.419 nan 8.250 nan 0.000 0.440 247 N N -0.371 118.254 118.700 -0.126 0.000 2.512 247 N HA -0.106 4.652 4.740 0.030 0.000 0.183 247 N C 0.644 176.318 175.510 0.273 0.000 1.073 247 N CA 1.020 54.134 53.050 0.107 0.000 0.911 247 N CB -0.234 38.350 38.487 0.162 0.000 0.964 247 N HN 0.103 nan 8.380 nan 0.000 0.447 248 F N -0.430 119.619 119.950 0.166 0.000 2.682 248 F HA 0.433 4.975 4.527 0.025 0.000 0.308 248 F C 1.554 177.364 175.800 0.017 0.000 1.093 248 F CA -0.169 57.912 58.000 0.135 0.000 1.244 248 F CB 0.227 39.183 39.000 -0.073 0.000 1.052 248 F HN 0.140 nan 8.300 nan 0.000 0.573 249 G N 1.498 110.303 108.800 0.008 0.000 2.341 249 G HA2 -0.311 3.667 3.960 0.030 0.000 0.292 249 G HA3 -0.311 3.667 3.960 0.030 0.000 0.292 249 G C 0.576 175.411 174.900 -0.110 0.000 1.021 249 G CA 0.389 45.414 45.100 -0.125 0.000 0.905 249 G HN 0.451 nan 8.290 nan 0.000 0.508 250 L N -0.654 120.447 121.223 -0.203 0.000 2.872 250 L HA 0.260 4.618 4.340 0.030 0.000 0.245 250 L C 2.171 179.029 176.870 -0.020 0.000 1.211 250 L CA -0.750 54.069 54.840 -0.035 0.000 1.013 250 L CB -0.277 41.776 42.059 -0.009 0.000 1.326 250 L HN 0.351 nan 8.230 nan 0.000 0.525 251 Y N 0.953 121.312 120.300 0.099 0.000 2.003 251 Y HA -0.427 4.139 4.550 0.027 0.000 0.261 251 Y C 2.474 178.402 175.900 0.047 0.000 1.211 251 Y CA 2.143 60.284 58.100 0.069 0.000 1.098 251 Y CB -0.843 37.665 38.460 0.081 0.000 0.925 251 Y HN 0.541 nan 8.280 nan 0.000 0.498 252 N N -0.328 118.519 118.700 0.244 0.000 2.461 252 N HA -0.093 4.665 4.740 0.030 0.000 0.188 252 N C 0.793 176.352 175.510 0.081 0.000 1.134 252 N CA 0.978 54.110 53.050 0.137 0.000 0.878 252 N CB -0.348 38.209 38.487 0.117 0.000 0.972 252 N HN 0.422 nan 8.380 nan 0.000 0.456 253 E N 0.528 120.773 120.200 0.075 0.000 2.447 253 E HA 0.056 4.424 4.350 0.030 0.000 0.195 253 E C -0.253 176.342 176.600 -0.008 0.000 1.028 253 E CA -0.005 56.421 56.400 0.043 0.000 0.876 253 E CB 0.112 29.852 29.700 0.066 0.000 0.885 253 E HN 0.159 nan 8.360 nan 0.000 0.500 254 R N -0.286 120.210 120.500 -0.006 0.000 2.958 254 R HA -0.101 4.257 4.340 0.030 0.000 0.277 254 R C -0.979 175.279 176.300 -0.069 0.000 0.940 254 R CA 0.166 56.242 56.100 -0.039 0.000 0.664 254 R CB -2.996 27.263 30.300 -0.069 0.000 1.551 254 R HN -0.073 nan 8.270 nan 0.000 0.455 255 V N 0.736 120.633 119.914 -0.030 0.000 2.349 255 V HA 0.864 5.002 4.120 0.030 0.000 0.284 255 V C 1.036 177.223 176.094 0.155 0.000 1.014 255 V CA 0.058 62.365 62.300 0.010 0.000 0.826 255 V CB 2.013 33.837 31.823 0.001 0.000 1.009 255 V HN 0.732 nan 8.190 nan 0.000 0.431 256 G N 2.854 111.755 108.800 0.167 0.000 2.749 256 G HA2 0.934 4.912 3.960 0.030 0.000 0.300 256 G HA3 0.934 4.912 3.960 0.030 0.000 0.300 256 G C -1.425 173.648 174.900 0.287 0.000 1.352 256 G CA -0.212 44.982 45.100 0.157 0.000 0.789 256 G HN 1.131 nan 8.290 nan 0.000 0.509 257 A N -1.629 121.286 122.820 0.158 0.000 2.547 257 A HA 0.595 4.933 4.320 0.030 0.000 0.297 257 A C -1.205 176.450 177.584 0.119 0.000 1.056 257 A CA -0.341 51.822 52.037 0.209 0.000 0.688 257 A CB 1.334 20.448 19.000 0.190 0.000 1.282 257 A HN 1.691 nan 8.150 nan 0.000 0.400 258 C N 2.085 121.480 119.300 0.158 0.000 2.281 258 C HA 0.792 5.270 4.460 0.030 0.000 0.323 258 C C 0.089 175.168 174.990 0.148 0.000 1.270 258 C CA 0.102 59.209 59.018 0.147 0.000 1.559 258 C CB -0.442 27.394 27.740 0.161 0.000 2.239 258 C HN 0.791 nan 8.230 nan 0.000 0.488 259 T N 6.818 121.437 114.554 0.109 0.000 2.770 259 T HA 0.451 4.819 4.350 0.030 0.000 0.283 259 T C -0.625 174.141 174.700 0.109 0.000 0.988 259 T CA -0.230 61.922 62.100 0.087 0.000 0.957 259 T CB 1.079 69.986 68.868 0.065 0.000 0.930 259 T HN 0.591 nan 8.240 nan 0.000 0.443 260 L N 5.454 126.708 121.223 0.052 0.000 2.295 260 L HA 0.713 5.071 4.340 0.030 0.000 0.285 260 L C -0.934 175.954 176.870 0.030 0.000 1.035 260 L CA -0.378 54.489 54.840 0.046 0.000 0.806 260 L CB 1.168 43.231 42.059 0.007 0.000 1.214 260 L HN 0.419 nan 8.230 nan 0.000 0.426 261 V N 4.917 124.875 119.914 0.074 0.000 2.540 261 V HA 0.945 5.083 4.120 0.030 0.000 0.302 261 V C 0.019 176.150 176.094 0.062 0.000 1.035 261 V CA -0.147 62.169 62.300 0.027 0.000 0.873 261 V CB 1.129 32.954 31.823 0.003 0.000 0.992 261 V HN 1.020 nan 8.190 nan 0.000 0.428 262 A N 3.049 125.889 122.820 0.033 0.000 2.483 262 A HA 0.919 5.257 4.320 0.030 0.000 0.286 262 A C 1.065 178.666 177.584 0.029 0.000 1.207 262 A CA 0.072 52.145 52.037 0.060 0.000 0.764 262 A CB 1.194 20.241 19.000 0.079 0.000 1.341 262 A HN 1.184 nan 8.150 nan 0.000 0.428 263 A N -0.563 122.281 122.820 0.040 0.000 1.972 263 A HA 0.243 4.581 4.320 0.030 0.000 0.219 263 A C 0.556 178.142 177.584 0.002 0.000 1.169 263 A CA 2.409 54.459 52.037 0.022 0.000 0.635 263 A CB -0.762 18.256 19.000 0.029 0.000 0.810 263 A HN 1.082 nan 8.150 nan 0.000 0.446 264 D N -5.029 115.375 120.400 0.006 0.000 2.643 264 D HA 0.420 5.078 4.640 0.030 0.000 0.283 264 D C 0.432 176.730 176.300 -0.003 0.000 1.242 264 D CA 0.059 54.056 54.000 -0.004 0.000 0.863 264 D CB 0.321 41.122 40.800 0.002 0.000 1.382 264 D HN -0.196 nan 8.370 nan 0.000 0.444 265 S N -0.693 115.002 115.700 -0.009 0.000 2.356 265 S HA -0.194 4.294 4.470 0.030 0.000 0.223 265 S C 1.454 176.060 174.600 0.010 0.000 1.032 265 S CA 1.301 59.496 58.200 -0.009 0.000 1.005 265 S CB -0.389 62.804 63.200 -0.012 0.000 0.867 265 S HN 0.610 nan 8.310 nan 0.000 0.449 266 E N 1.162 121.373 120.200 0.017 0.000 2.058 266 E HA -0.160 4.208 4.350 0.030 0.000 0.194 266 E C 1.999 178.626 176.600 0.045 0.000 0.997 266 E CA 1.637 58.054 56.400 0.030 0.000 0.801 266 E CB -0.449 29.267 29.700 0.026 0.000 0.746 266 E HN 0.466 nan 8.360 nan 0.000 0.450 267 T N 0.766 115.348 114.554 0.046 0.000 2.737 267 T HA -0.096 4.272 4.350 0.030 0.000 0.265 267 T C 1.938 176.688 174.700 0.084 0.000 1.038 267 T CA 1.193 63.333 62.100 0.066 0.000 1.144 267 T CB -0.393 68.513 68.868 0.063 0.000 0.866 267 T HN 0.054 nan 8.240 nan 0.000 0.434 268 V N 1.900 121.850 119.914 0.059 0.000 2.407 268 V HA -0.171 3.967 4.120 0.030 0.000 0.248 268 V C 1.988 178.137 176.094 0.091 0.000 1.055 268 V CA 1.960 64.294 62.300 0.058 0.000 1.049 268 V CB -0.523 31.295 31.823 -0.008 0.000 0.662 268 V HN 0.372 nan 8.190 nan 0.000 0.455 269 D N -0.355 120.091 120.400 0.077 0.000 2.117 269 D HA -0.178 4.480 4.640 0.030 0.000 0.197 269 D C 2.240 178.631 176.300 0.152 0.000 0.987 269 D CA 1.579 55.649 54.000 0.117 0.000 0.829 269 D CB -0.313 40.532 40.800 0.075 0.000 0.961 269 D HN 0.420 nan 8.370 nan 0.000 0.460 270 R N 0.606 121.178 120.500 0.119 0.000 2.073 270 R HA -0.104 4.254 4.340 0.030 0.000 0.234 270 R C 2.116 178.512 176.300 0.160 0.000 1.134 270 R CA 1.632 57.803 56.100 0.118 0.000 0.952 270 R CB -0.215 30.142 30.300 0.095 0.000 0.850 270 R HN 0.118 nan 8.270 nan 0.000 0.433 271 A N 0.127 123.065 122.820 0.197 0.000 1.902 271 A HA -0.183 4.155 4.320 0.030 0.000 0.217 271 A C 2.012 179.739 177.584 0.238 0.000 1.181 271 A CA 1.245 53.459 52.037 0.294 0.000 0.623 271 A CB -0.799 18.402 19.000 0.335 0.000 0.818 271 A HN 0.515 nan 8.150 nan 0.000 0.443 272 F N 0.829 120.775 119.950 -0.006 0.000 2.269 272 F HA -0.111 4.433 4.527 0.029 0.000 0.301 272 F C 2.659 178.446 175.800 -0.021 0.000 1.082 272 F CA 1.221 59.174 58.000 -0.079 0.000 1.360 272 F CB -0.379 38.587 39.000 -0.056 0.000 1.041 272 F HN 0.244 nan 8.300 nan 0.000 0.512 273 S N -0.526 115.204 115.700 0.051 0.000 2.383 273 S HA -0.210 4.278 4.470 0.030 0.000 0.229 273 S C 2.050 176.620 174.600 -0.051 0.000 1.030 273 S CA 1.415 59.601 58.200 -0.024 0.000 1.002 273 S CB -0.237 62.990 63.200 0.044 0.000 0.829 273 S HN 0.468 nan 8.310 nan 0.000 0.467 274 Q N 0.112 119.945 119.800 0.055 0.000 2.187 274 Q HA 0.028 4.386 4.340 0.030 0.000 0.199 274 Q C 2.107 178.186 176.000 0.130 0.000 0.957 274 Q CA 0.912 56.793 55.803 0.130 0.000 0.857 274 Q CB -0.407 28.488 28.738 0.261 0.000 0.929 274 Q HN 0.653 nan 8.270 nan 0.000 0.453 275 M N 0.742 120.323 119.600 -0.031 0.000 2.117 275 M HA -0.187 4.311 4.480 0.030 0.000 0.262 275 M C 1.796 177.918 176.300 -0.297 0.000 1.065 275 M CA 1.547 56.714 55.300 -0.222 0.000 1.114 275 M CB 0.089 32.359 32.600 -0.549 0.000 1.361 275 M HN -0.032 nan 8.290 nan 0.000 0.408 276 K N 0.183 120.302 120.400 -0.467 0.000 2.063 276 K HA -0.143 4.195 4.320 0.030 0.000 0.208 276 K C 2.006 178.476 176.600 -0.216 0.000 1.048 276 K CA 1.522 57.580 56.287 -0.381 0.000 0.928 276 K CB -0.380 31.893 32.500 -0.379 0.000 0.713 276 K HN 0.471 nan 8.250 nan 0.000 0.442 277 A N 1.501 124.236 122.820 -0.141 0.000 1.908 277 A HA -0.163 4.175 4.320 0.030 0.000 0.218 277 A C 2.361 179.895 177.584 -0.084 0.000 1.181 277 A CA 1.965 53.949 52.037 -0.089 0.000 0.627 277 A CB -0.693 18.284 19.000 -0.038 0.000 0.818 277 A HN 0.359 nan 8.150 nan 0.000 0.445 278 A N -0.346 122.442 122.820 -0.052 0.000 1.930 278 A HA -0.027 4.310 4.320 0.030 0.000 0.217 278 A C 2.097 179.611 177.584 -0.116 0.000 1.175 278 A CA 1.443 53.462 52.037 -0.031 0.000 0.627 278 A CB -0.533 18.505 19.000 0.063 0.000 0.815 278 A HN 0.506 nan 8.150 nan 0.000 0.443 279 I N -1.119 119.333 120.570 -0.197 0.000 2.252 279 I HA -0.200 3.988 4.170 0.030 0.000 0.245 279 I C 2.608 178.448 176.117 -0.463 0.000 1.102 279 I CA 1.497 62.555 61.300 -0.403 0.000 1.385 279 I CB -0.203 37.572 38.000 -0.375 0.000 1.064 279 I HN 0.269 nan 8.210 nan 0.000 0.414 280 R N 1.908 122.233 120.500 -0.292 0.000 2.105 280 R HA -0.121 4.237 4.340 0.030 0.000 0.239 280 R C 1.871 178.055 176.300 -0.194 0.000 1.135 280 R CA 1.928 57.887 56.100 -0.234 0.000 0.967 280 R CB -0.577 29.625 30.300 -0.164 0.000 0.861 280 R HN 0.353 nan 8.270 nan 0.000 0.442 281 A N -0.409 122.317 122.820 -0.157 0.000 2.251 281 A HA 0.094 4.432 4.320 0.030 0.000 0.209 281 A C 1.495 179.025 177.584 -0.090 0.000 1.187 281 A CA 0.568 52.546 52.037 -0.100 0.000 0.823 281 A CB -0.406 18.556 19.000 -0.064 0.000 0.846 281 A HN 0.440 nan 8.150 nan 0.000 0.486 282 N N -0.598 118.008 118.700 -0.157 0.000 2.804 282 N HA 0.036 4.794 4.740 0.030 0.000 0.233 282 N C 0.867 176.357 175.510 -0.034 0.000 1.020 282 N CA 1.555 54.555 53.050 -0.084 0.000 1.164 282 N CB 0.024 38.470 38.487 -0.068 0.000 1.571 282 N HN 0.437 nan 8.380 nan 0.000 0.551 283 Y N -1.504 118.791 120.300 -0.008 0.000 2.675 283 Y HA 0.591 5.159 4.550 0.031 0.000 0.248 283 Y C 1.142 177.037 175.900 -0.010 0.000 1.161 283 Y CA 0.270 58.368 58.100 -0.004 0.000 1.203 283 Y CB 0.009 38.471 38.460 0.002 0.000 1.262 283 Y HN 0.122 nan 8.280 nan 0.000 0.544 284 S N 1.009 116.531 115.700 -0.298 0.000 1.476 284 S HA -0.307 4.181 4.470 0.030 0.000 0.242 284 S C -0.142 174.350 174.600 -0.180 0.000 0.711 284 S CA 1.967 60.045 58.200 -0.203 0.000 1.268 284 S CB -1.793 61.345 63.200 -0.104 0.000 1.523 284 S HN 1.043 nan 8.310 nan 0.000 0.510 285 N N 0.750 119.463 118.700 0.022 0.000 2.859 285 N HA 0.673 5.431 4.740 0.030 0.000 0.250 285 N C -3.400 172.311 175.510 0.334 0.000 1.341 285 N CA -1.108 52.019 53.050 0.127 0.000 0.881 285 N CB 1.442 39.976 38.487 0.078 0.000 1.516 285 N HN 0.297 nan 8.380 nan 0.000 0.503 286 P HA 0.445 nan 4.420 nan 0.000 0.281 286 P C -2.738 174.572 177.300 0.017 0.000 1.264 286 P CA -1.494 61.690 63.100 0.140 0.000 0.824 286 P CB 0.361 32.101 31.700 0.066 0.000 1.092 287 P HA 0.116 nan 4.420 nan 0.000 0.276 287 P C 0.361 177.608 177.300 -0.088 0.000 1.243 287 P CA -0.019 63.048 63.100 -0.056 0.000 0.768 287 P CB 0.717 32.374 31.700 -0.071 0.000 0.856 288 A N 3.254 126.043 122.820 -0.053 0.000 1.897 288 A HA -0.199 4.139 4.320 0.030 0.000 0.215 288 A C 2.152 179.688 177.584 -0.080 0.000 1.181 288 A CA 1.569 53.559 52.037 -0.078 0.000 0.620 288 A CB -1.569 17.407 19.000 -0.040 0.000 0.821 288 A HN 0.668 nan 8.150 nan 0.000 0.443 289 H N -0.217 118.788 119.070 -0.109 0.000 2.290 289 H HA -0.072 4.486 4.556 0.003 0.000 0.298 289 H C 2.187 177.443 175.328 -0.119 0.000 1.087 289 H CA 2.323 58.315 56.048 -0.093 0.000 1.291 289 H CB -0.535 29.188 29.762 -0.065 0.000 1.369 289 H HN 0.337 nan 8.280 nan 0.000 0.492 290 G N -0.355 108.365 108.800 -0.132 0.000 2.421 290 G HA2 -0.232 3.745 3.960 0.030 0.000 0.216 290 G HA3 -0.232 3.745 3.960 0.030 0.000 0.216 290 G C 1.890 176.594 174.900 -0.327 0.000 1.171 290 G CA 0.910 45.882 45.100 -0.213 0.000 0.775 290 G HN 0.620 nan 8.290 nan 0.000 0.543 291 A N 0.581 123.173 122.820 -0.380 0.000 1.930 291 A HA 0.072 4.410 4.320 0.030 0.000 0.217 291 A C 2.680 180.049 177.584 -0.358 0.000 1.175 291 A CA 2.103 53.794 52.037 -0.577 0.000 0.627 291 A CB -0.540 17.830 19.000 -1.050 0.000 0.815 291 A HN 0.295 nan 8.150 nan 0.000 0.443 292 S N -0.379 115.144 115.700 -0.293 0.000 2.370 292 S HA -0.149 4.339 4.470 0.030 0.000 0.226 292 S C 1.927 176.392 174.600 -0.224 0.000 1.033 292 S CA 1.479 59.556 58.200 -0.205 0.000 1.011 292 S CB -0.482 62.618 63.200 -0.167 0.000 0.852 292 S HN 0.360 nan 8.310 nan 0.000 0.457 293 V N 1.472 121.196 119.914 -0.318 0.000 2.255 293 V HA -0.179 3.959 4.120 0.030 0.000 0.247 293 V C 2.325 178.212 176.094 -0.345 0.000 1.051 293 V CA 1.671 63.794 62.300 -0.296 0.000 1.018 293 V CB -0.813 30.818 31.823 -0.320 0.000 0.641 293 V HN 0.339 nan 8.190 nan 0.000 0.445 294 V N 0.236 119.834 119.914 -0.526 0.000 2.287 294 V HA -0.298 3.840 4.120 0.030 0.000 0.248 294 V C 2.708 178.500 176.094 -0.503 0.000 1.053 294 V CA 2.214 63.997 62.300 -0.862 0.000 1.027 294 V CB -1.221 29.897 31.823 -1.176 0.000 0.646 294 V HN 0.578 nan 8.190 nan 0.000 0.447 295 A N -0.481 122.194 122.820 -0.242 0.000 1.902 295 A HA -0.234 4.103 4.320 0.030 0.000 0.217 295 A C 2.391 179.884 177.584 -0.152 0.000 1.181 295 A CA 2.530 54.479 52.037 -0.148 0.000 0.623 295 A CB -1.001 17.982 19.000 -0.028 0.000 0.818 295 A HN 0.513 nan 8.150 nan 0.000 0.443 296 T N 0.222 114.688 114.554 -0.146 0.000 2.746 296 T HA -0.087 4.281 4.350 0.030 0.000 0.267 296 T C 1.790 176.404 174.700 -0.143 0.000 1.039 296 T CA 1.547 63.569 62.100 -0.129 0.000 1.142 296 T CB -0.367 68.445 68.868 -0.093 0.000 0.866 296 T HN 0.434 nan 8.240 nan 0.000 0.444 297 I N 0.515 120.997 120.570 -0.146 0.000 2.193 297 I HA -0.075 4.113 4.170 0.030 0.000 0.240 297 I C 2.228 178.292 176.117 -0.088 0.000 1.084 297 I CA 1.139 62.386 61.300 -0.089 0.000 1.365 297 I CB -0.315 37.666 38.000 -0.031 0.000 1.064 297 I HN 0.168 nan 8.210 nan 0.000 0.410 298 L N 0.400 121.525 121.223 -0.165 0.000 2.191 298 L HA -0.155 4.203 4.340 0.030 0.000 0.212 298 L C 2.404 179.226 176.870 -0.080 0.000 1.103 298 L CA 1.449 56.210 54.840 -0.133 0.000 0.769 298 L CB -0.529 41.392 42.059 -0.231 0.000 0.908 298 L HN 0.373 nan 8.230 nan 0.000 0.438 299 S N -2.076 113.567 115.700 -0.094 0.000 2.575 299 S HA 0.010 4.498 4.470 0.030 0.000 0.215 299 S C 0.635 175.197 174.600 -0.064 0.000 0.966 299 S CA -0.466 57.691 58.200 -0.072 0.000 0.911 299 S CB -0.247 62.909 63.200 -0.074 0.000 0.780 299 S HN 0.388 nan 8.310 nan 0.000 0.514 300 N N 0.811 119.472 118.700 -0.065 0.000 2.399 300 N HA 0.180 4.938 4.740 0.030 0.000 0.280 300 N C -0.730 174.762 175.510 -0.030 0.000 1.008 300 N CA -0.248 52.762 53.050 -0.066 0.000 0.894 300 N CB 1.842 40.262 38.487 -0.112 0.000 1.273 300 N HN -0.100 nan 8.380 nan 0.000 0.486 301 D N 2.998 123.384 120.400 -0.022 0.000 2.123 301 D HA -0.132 4.526 4.640 0.030 0.000 0.196 301 D C 1.674 177.977 176.300 0.005 0.000 0.992 301 D CA 1.300 55.299 54.000 -0.003 0.000 0.833 301 D CB -0.082 40.714 40.800 -0.007 0.000 0.954 301 D HN 0.695 nan 8.370 nan 0.000 0.455 302 A N 0.838 123.652 122.820 -0.009 0.000 1.845 302 A HA -0.114 4.224 4.320 0.030 0.000 0.215 302 A C 2.449 180.041 177.584 0.014 0.000 1.195 302 A CA 0.977 53.012 52.037 -0.003 0.000 0.616 302 A CB -0.908 18.082 19.000 -0.017 0.000 0.832 302 A HN 0.190 nan 8.150 nan 0.000 0.443 303 L N -0.583 120.643 121.223 0.005 0.000 2.046 303 L HA -0.224 4.134 4.340 0.030 0.000 0.208 303 L C 2.800 179.734 176.870 0.106 0.000 1.077 303 L CA 1.907 56.768 54.840 0.036 0.000 0.747 303 L CB -0.513 41.543 42.059 -0.005 0.000 0.896 303 L HN 0.600 nan 8.230 nan 0.000 0.432 304 R N 0.947 121.509 120.500 0.103 0.000 2.096 304 R HA -0.116 4.242 4.340 0.030 0.000 0.235 304 R C 2.179 178.600 176.300 0.202 0.000 1.127 304 R CA 1.562 57.789 56.100 0.212 0.000 0.968 304 R CB -0.577 29.814 30.300 0.151 0.000 0.861 304 R HN 0.219 nan 8.270 nan 0.000 0.440 305 A N 1.126 124.000 122.820 0.091 0.000 1.902 305 A HA -0.052 4.286 4.320 0.030 0.000 0.217 305 A C 2.284 179.875 177.584 0.012 0.000 1.181 305 A CA 1.621 53.678 52.037 0.033 0.000 0.623 305 A CB -0.564 18.444 19.000 0.012 0.000 0.818 305 A HN 0.392 nan 8.150 nan 0.000 0.443 306 I N -2.310 118.286 120.570 0.042 0.000 2.179 306 I HA -0.269 3.919 4.170 0.030 0.000 0.242 306 I C 2.435 178.568 176.117 0.027 0.000 1.088 306 I CA 1.710 63.027 61.300 0.029 0.000 1.357 306 I CB -0.376 37.653 38.000 0.048 0.000 1.051 306 I HN 0.744 nan 8.210 nan 0.000 0.409 307 W N 2.332 123.577 121.300 -0.093 0.000 2.355 307 W HA -0.186 4.492 4.660 0.030 0.000 0.309 307 W C 2.332 178.736 176.519 -0.192 0.000 1.206 307 W CA 1.488 58.730 57.345 -0.171 0.000 1.284 307 W CB -0.301 29.023 29.460 -0.227 0.000 1.145 307 W HN 0.050 nan 8.180 nan 0.000 0.502 308 E N -0.200 119.697 120.200 -0.504 0.000 2.118 308 E HA -0.322 4.046 4.350 0.030 0.000 0.195 308 E C 2.001 178.291 176.600 -0.518 0.000 0.992 308 E CA 1.576 57.520 56.400 -0.760 0.000 0.804 308 E CB -0.326 29.154 29.700 -0.366 0.000 0.741 308 E HN 0.246 nan 8.360 nan 0.000 0.458 309 Q N 1.238 120.853 119.800 -0.308 0.000 2.119 309 Q HA -0.154 4.204 4.340 0.030 0.000 0.201 309 Q C 1.546 177.400 176.000 -0.243 0.000 0.972 309 Q CA 1.497 57.167 55.803 -0.222 0.000 0.847 309 Q CB 0.054 28.715 28.738 -0.129 0.000 0.903 309 Q HN 0.287 nan 8.270 nan 0.000 0.433 310 E N -0.448 119.594 120.200 -0.262 0.000 2.110 310 E HA -0.183 4.185 4.350 0.030 0.000 0.193 310 E C 1.788 178.196 176.600 -0.320 0.000 0.988 310 E CA 1.045 57.309 56.400 -0.227 0.000 0.804 310 E CB -0.177 29.437 29.700 -0.144 0.000 0.745 310 E HN 0.256 nan 8.360 nan 0.000 0.458 311 L N 0.945 121.860 121.223 -0.513 0.000 2.056 311 L HA -0.125 4.233 4.340 0.030 0.000 0.207 311 L C 2.199 178.860 176.870 -0.348 0.000 1.078 311 L CA 1.911 56.468 54.840 -0.472 0.000 0.749 311 L CB -0.772 40.824 42.059 -0.771 0.000 0.901 311 L HN 0.001 nan 8.230 nan 0.000 0.433 312 T N -0.239 114.116 114.554 -0.333 0.000 2.720 312 T HA -0.180 4.188 4.350 0.030 0.000 0.268 312 T C 1.474 176.048 174.700 -0.211 0.000 1.037 312 T CA 1.626 63.584 62.100 -0.235 0.000 1.144 312 T CB -0.364 68.385 68.868 -0.199 0.000 0.864 312 T HN 0.398 nan 8.240 nan 0.000 0.444 313 D N 0.866 121.142 120.400 -0.207 0.000 2.117 313 D HA -0.033 4.625 4.640 0.030 0.000 0.197 313 D C 2.111 178.287 176.300 -0.206 0.000 0.987 313 D CA 1.025 54.928 54.000 -0.162 0.000 0.829 313 D CB -0.305 40.422 40.800 -0.123 0.000 0.961 313 D HN 0.393 nan 8.370 nan 0.000 0.460 314 M N -0.032 119.354 119.600 -0.356 0.000 2.086 314 M HA -0.134 4.364 4.480 0.030 0.000 0.261 314 M C 2.374 178.352 176.300 -0.537 0.000 1.067 314 M CA 1.150 56.069 55.300 -0.635 0.000 1.116 314 M CB -0.204 31.777 32.600 -1.030 0.000 1.348 314 M HN -0.069 nan 8.290 nan 0.000 0.407 315 R N 0.633 120.846 120.500 -0.479 0.000 2.083 315 R HA -0.192 4.166 4.340 0.030 0.000 0.237 315 R C 2.021 178.188 176.300 -0.222 0.000 1.137 315 R CA 1.872 57.748 56.100 -0.374 0.000 0.951 315 R CB -0.194 29.973 30.300 -0.221 0.000 0.851 315 R HN 0.506 nan 8.270 nan 0.000 0.434 316 Q N -0.368 119.330 119.800 -0.170 0.000 2.119 316 Q HA -0.157 4.201 4.340 0.030 0.000 0.201 316 Q C 2.281 178.232 176.000 -0.082 0.000 0.972 316 Q CA 1.308 57.048 55.803 -0.106 0.000 0.847 316 Q CB -0.162 28.523 28.738 -0.088 0.000 0.903 316 Q HN 0.308 nan 8.270 nan 0.000 0.433 317 R N 0.746 121.202 120.500 -0.074 0.000 2.081 317 R HA -0.131 4.227 4.340 0.030 0.000 0.235 317 R C 2.164 178.443 176.300 -0.035 0.000 1.131 317 R CA 1.099 57.186 56.100 -0.022 0.000 0.960 317 R CB -0.182 30.154 30.300 0.060 0.000 0.856 317 R HN 0.242 nan 8.270 nan 0.000 0.436 318 I N 0.838 121.368 120.570 -0.065 0.000 2.163 318 I HA -0.340 3.847 4.170 0.030 0.000 0.243 318 I C 2.431 178.501 176.117 -0.079 0.000 1.085 318 I CA 1.591 62.834 61.300 -0.095 0.000 1.347 318 I CB -0.277 37.613 38.000 -0.184 0.000 1.044 318 I HN 0.297 nan 8.210 nan 0.000 0.408 319 Q N 0.121 119.876 119.800 -0.075 0.000 2.124 319 Q HA -0.192 4.166 4.340 0.030 0.000 0.202 319 Q C 2.381 178.363 176.000 -0.029 0.000 0.977 319 Q CA 1.263 57.040 55.803 -0.044 0.000 0.850 319 Q CB -0.149 28.564 28.738 -0.042 0.000 0.901 319 Q HN 0.471 nan 8.270 nan 0.000 0.429 320 R N -0.290 120.190 120.500 -0.033 0.000 2.075 320 R HA -0.040 4.318 4.340 0.030 0.000 0.232 320 R C 2.169 178.459 176.300 -0.016 0.000 1.126 320 R CA 1.002 57.089 56.100 -0.022 0.000 0.963 320 R CB -0.064 30.221 30.300 -0.024 0.000 0.858 320 R HN 0.271 nan 8.270 nan 0.000 0.435 321 M N 0.239 119.822 119.600 -0.029 0.000 2.175 321 M HA -0.088 4.410 4.480 0.030 0.000 0.264 321 M C 2.043 178.342 176.300 -0.001 0.000 1.063 321 M CA 1.501 56.783 55.300 -0.031 0.000 1.119 321 M CB -0.752 31.802 32.600 -0.076 0.000 1.377 321 M HN 0.076 nan 8.290 nan 0.000 0.415 322 R N -0.225 120.269 120.500 -0.009 0.000 2.083 322 R HA -0.220 4.138 4.340 0.030 0.000 0.237 322 R C 2.280 178.622 176.300 0.069 0.000 1.137 322 R CA 1.694 57.816 56.100 0.035 0.000 0.951 322 R CB -0.472 29.837 30.300 0.016 0.000 0.851 322 R HN 0.309 nan 8.270 nan 0.000 0.434 323 Q N 0.957 120.775 119.800 0.030 0.000 2.050 323 Q HA -0.139 4.219 4.340 0.030 0.000 0.202 323 Q C 1.930 177.940 176.000 0.018 0.000 0.980 323 Q CA 1.357 57.170 55.803 0.016 0.000 0.840 323 Q CB -0.276 28.463 28.738 0.002 0.000 0.898 323 Q HN 0.231 nan 8.270 nan 0.000 0.424 324 L N -0.325 120.915 121.223 0.028 0.000 2.083 324 L HA -0.059 4.299 4.340 0.030 0.000 0.209 324 L C 2.001 178.902 176.870 0.051 0.000 1.083 324 L CA 1.592 56.447 54.840 0.025 0.000 0.752 324 L CB -0.770 41.301 42.059 0.021 0.000 0.899 324 L HN 0.365 nan 8.230 nan 0.000 0.433 325 F N -0.743 119.146 119.950 -0.101 0.000 2.102 325 F HA -0.205 4.340 4.527 0.031 0.000 0.298 325 F C 2.221 177.912 175.800 -0.181 0.000 1.105 325 F CA 2.003 59.917 58.000 -0.143 0.000 1.239 325 F CB -0.680 38.234 39.000 -0.143 0.000 0.991 325 F HN -0.080 nan 8.300 nan 0.000 0.474 326 V N 0.867 120.696 119.914 -0.143 0.000 2.295 326 V HA -0.331 3.807 4.120 0.030 0.000 0.246 326 V C 2.242 178.218 176.094 -0.197 0.000 1.049 326 V CA 2.131 64.285 62.300 -0.244 0.000 1.024 326 V CB -0.917 30.843 31.823 -0.106 0.000 0.648 326 V HN 0.331 nan 8.190 nan 0.000 0.447 327 N N 0.303 118.934 118.700 -0.114 0.000 2.069 327 N HA -0.148 4.610 4.740 0.030 0.000 0.191 327 N C 1.905 177.346 175.510 -0.115 0.000 1.031 327 N CA 2.098 55.095 53.050 -0.088 0.000 0.852 327 N CB -0.793 37.663 38.487 -0.051 0.000 1.018 327 N HN 0.471 nan 8.380 nan 0.000 0.423 328 T N 1.575 116.047 114.554 -0.136 0.000 2.857 328 T HA 0.065 4.433 4.350 0.030 0.000 0.266 328 T C 2.128 176.704 174.700 -0.206 0.000 1.048 328 T CA 0.442 62.461 62.100 -0.136 0.000 1.139 328 T CB -0.177 68.633 68.868 -0.096 0.000 0.874 328 T HN 0.116 nan 8.240 nan 0.000 0.455 329 L N 0.775 121.786 121.223 -0.354 0.000 2.046 329 L HA -0.162 4.196 4.340 0.030 0.000 0.208 329 L C 2.880 179.617 176.870 -0.222 0.000 1.077 329 L CA 1.378 55.968 54.840 -0.417 0.000 0.747 329 L CB -0.486 41.091 42.059 -0.804 0.000 0.896 329 L HN 0.251 nan 8.230 nan 0.000 0.432 330 Q N 0.526 120.228 119.800 -0.164 0.000 2.050 330 Q HA -0.282 4.075 4.340 0.030 0.000 0.202 330 Q C 2.079 178.040 176.000 -0.067 0.000 0.980 330 Q CA 2.147 57.903 55.803 -0.078 0.000 0.840 330 Q CB -0.187 28.517 28.738 -0.057 0.000 0.898 330 Q HN 0.461 nan 8.270 nan 0.000 0.424 331 E N -0.392 119.762 120.200 -0.076 0.000 2.085 331 E HA -0.234 4.134 4.350 0.030 0.000 0.194 331 E C 1.021 177.586 176.600 -0.058 0.000 0.994 331 E CA 1.230 57.594 56.400 -0.059 0.000 0.801 331 E CB 0.001 29.667 29.700 -0.058 0.000 0.743 331 E HN 0.142 nan 8.360 nan 0.000 0.453 332 K N -0.348 120.004 120.400 -0.081 0.000 2.487 332 K HA 0.048 4.386 4.320 0.030 0.000 0.192 332 K C 0.863 177.426 176.600 -0.062 0.000 1.027 332 K CA 0.768 57.010 56.287 -0.075 0.000 1.054 332 K CB 0.381 32.820 32.500 -0.102 0.000 0.824 332 K HN 0.383 nan 8.250 nan 0.000 0.510 333 G N 0.864 109.634 108.800 -0.051 0.000 2.171 333 G HA2 -0.303 3.675 3.960 0.030 0.000 0.238 333 G HA3 -0.303 3.675 3.960 0.030 0.000 0.238 333 G C 0.958 175.849 174.900 -0.015 0.000 1.039 333 G CA 0.391 45.475 45.100 -0.027 0.000 0.759 333 G HN 0.350 nan 8.290 nan 0.000 0.501 334 A N 0.362 123.169 122.820 -0.021 0.000 1.933 334 A HA 0.161 4.499 4.320 0.030 0.000 0.218 334 A C 1.767 179.396 177.584 0.075 0.000 1.175 334 A CA 1.887 53.946 52.037 0.037 0.000 0.628 334 A CB -0.353 18.680 19.000 0.055 0.000 0.814 334 A HN 2.033 nan 8.150 nan 0.000 0.444 335 N N -1.457 117.274 118.700 0.051 0.000 2.725 335 N HA -0.198 4.560 4.740 0.030 0.000 0.251 335 N C -0.117 175.424 175.510 0.051 0.000 1.031 335 N CA 1.393 54.468 53.050 0.041 0.000 0.720 335 N CB -1.167 37.336 38.487 0.026 0.000 0.930 335 N HN 0.846 nan 8.380 nan 0.000 0.543 336 R N -0.086 120.459 120.500 0.074 0.000 2.604 336 R HA 0.249 4.607 4.340 0.030 0.000 0.261 336 R C -1.903 174.407 176.300 0.016 0.000 1.080 336 R CA -0.761 55.358 56.100 0.032 0.000 0.917 336 R CB 0.783 31.101 30.300 0.031 0.000 1.252 336 R HN 0.109 nan 8.270 nan 0.000 0.456 337 D N 3.163 123.528 120.400 -0.059 0.000 2.336 337 D HA 0.142 4.800 4.640 0.030 0.000 0.249 337 D C -0.506 175.686 176.300 -0.180 0.000 1.213 337 D CA 0.102 54.082 54.000 -0.033 0.000 0.870 337 D CB 0.358 41.174 40.800 0.027 0.000 1.076 337 D HN 0.461 nan 8.370 nan 0.000 0.483 338 F N 1.758 121.607 119.950 -0.168 0.000 2.654 338 F HA 0.137 4.682 4.527 0.030 0.000 0.303 338 F C 2.181 177.581 175.800 -0.667 0.000 1.099 338 F CA -0.302 57.365 58.000 -0.554 0.000 1.270 338 F CB 0.366 39.059 39.000 -0.512 0.000 1.024 338 F HN 0.292 nan 8.300 nan 0.000 0.548 339 S N 0.613 116.223 115.700 -0.151 0.000 2.419 339 S HA -0.246 4.242 4.470 0.030 0.000 0.235 339 S C 1.972 176.543 174.600 -0.048 0.000 1.019 339 S CA 1.565 59.724 58.200 -0.067 0.000 0.982 339 S CB -0.695 62.520 63.200 0.024 0.000 0.789 339 S HN 0.630 nan 8.310 nan 0.000 0.490 340 F N 1.317 121.303 119.950 0.059 0.000 2.250 340 F HA -0.079 4.466 4.527 0.030 0.000 0.301 340 F C 1.717 177.592 175.800 0.125 0.000 1.077 340 F CA 0.484 58.536 58.000 0.086 0.000 1.348 340 F CB -0.849 38.197 39.000 0.076 0.000 1.040 340 F HN 0.101 nan 8.300 nan 0.000 0.509 341 I N 1.237 121.622 120.570 -0.308 0.000 2.286 341 I HA -0.246 3.942 4.170 0.030 0.000 0.248 341 I C 2.482 178.628 176.117 0.048 0.000 1.115 341 I CA 1.417 62.688 61.300 -0.048 0.000 1.392 341 I CB -1.037 36.934 38.000 -0.048 0.000 1.065 341 I HN 0.302 nan 8.210 nan 0.000 0.418 342 I N 0.567 121.149 120.570 0.022 0.000 2.394 342 I HA -0.264 3.924 4.170 0.030 0.000 0.251 342 I C 2.500 178.656 176.117 0.066 0.000 1.136 342 I CA 1.122 62.446 61.300 0.039 0.000 1.425 342 I CB -0.251 37.762 38.000 0.023 0.000 1.079 342 I HN 0.152 nan 8.210 nan 0.000 0.425 343 K N 0.638 121.097 120.400 0.099 0.000 2.305 343 K HA -0.019 4.319 4.320 0.030 0.000 0.199 343 K C 0.727 177.405 176.600 0.131 0.000 1.047 343 K CA 0.378 56.733 56.287 0.114 0.000 0.976 343 K CB 0.249 32.831 32.500 0.137 0.000 0.765 343 K HN 0.295 nan 8.250 nan 0.000 0.474 344 Q N 0.706 120.599 119.800 0.156 0.000 2.312 344 Q HA 0.154 4.512 4.340 0.030 0.000 0.236 344 Q C -0.904 175.168 176.000 0.120 0.000 0.965 344 Q CA -0.435 55.467 55.803 0.165 0.000 0.894 344 Q CB 1.040 29.910 28.738 0.220 0.000 1.225 344 Q HN 0.090 nan 8.270 nan 0.000 0.478 345 N N 0.305 119.080 118.700 0.125 0.000 2.354 345 N HA 0.590 5.348 4.740 0.030 0.000 0.287 345 N C -0.277 175.279 175.510 0.076 0.000 1.016 345 N CA 0.332 53.446 53.050 0.107 0.000 0.871 345 N CB 1.842 40.420 38.487 0.151 0.000 1.299 345 N HN 0.842 nan 8.380 nan 0.000 0.482 346 G N 0.800 109.622 108.800 0.037 0.000 2.500 346 G HA2 -0.215 3.763 3.960 0.030 0.000 0.209 346 G HA3 -0.215 3.763 3.960 0.030 0.000 0.209 346 G C 0.633 175.450 174.900 -0.138 0.000 1.283 346 G CA -0.238 44.860 45.100 -0.004 0.000 0.960 346 G HN 0.435 nan 8.290 nan 0.000 0.528 347 M N -0.530 118.878 119.600 -0.320 0.000 2.349 347 M HA 0.267 4.765 4.480 0.030 0.000 0.266 347 M C 0.272 176.257 176.300 -0.525 0.000 1.076 347 M CA 1.244 56.233 55.300 -0.517 0.000 1.126 347 M CB 0.009 32.139 32.600 -0.783 0.000 1.392 347 M HN 0.220 nan 8.290 nan 0.000 0.440 348 F N -0.202 119.696 119.950 -0.086 0.000 2.480 348 F HA 0.501 5.046 4.527 0.030 0.000 0.329 348 F C 0.146 175.911 175.800 -0.058 0.000 1.091 348 F CA -1.008 56.941 58.000 -0.085 0.000 0.972 348 F CB 1.554 40.478 39.000 -0.128 0.000 1.150 348 F HN -0.263 nan 8.300 nan 0.000 0.467 349 S N 1.470 117.279 115.700 0.182 0.000 2.564 349 S HA 0.583 5.071 4.470 0.030 0.000 0.274 349 S C -1.404 173.314 174.600 0.197 0.000 1.124 349 S CA -0.655 57.639 58.200 0.157 0.000 0.869 349 S CB 1.258 64.608 63.200 0.250 0.000 1.105 349 S HN 0.230 nan 8.310 nan 0.000 0.472 350 F N 2.736 122.782 119.950 0.159 0.000 2.467 350 F HA 0.194 4.739 4.527 0.030 0.000 0.362 350 F C 2.001 178.008 175.800 0.345 0.000 1.090 350 F CA -0.916 57.175 58.000 0.151 0.000 1.202 350 F CB 0.770 39.762 39.000 -0.014 0.000 1.113 350 F HN 0.711 nan 8.300 nan 0.000 0.541 351 S N 1.396 117.423 115.700 0.546 0.000 2.453 351 S HA 0.141 4.629 4.470 0.030 0.000 0.231 351 S C 1.736 176.710 174.600 0.624 0.000 1.005 351 S CA 0.522 59.082 58.200 0.600 0.000 0.949 351 S CB -0.381 63.097 63.200 0.462 0.000 0.774 351 S HN 1.238 nan 8.310 nan 0.000 0.510 352 G N 0.704 109.760 108.800 0.426 0.000 2.175 352 G HA2 -0.206 3.771 3.960 0.030 0.000 0.244 352 G HA3 -0.206 3.771 3.960 0.030 0.000 0.244 352 G C -0.036 174.996 174.900 0.220 0.000 0.982 352 G CA 0.113 45.401 45.100 0.314 0.000 0.641 352 G HN 0.523 nan 8.290 nan 0.000 0.527 353 L N 2.062 123.423 121.223 0.229 0.000 2.439 353 L HA 0.491 4.849 4.340 0.030 0.000 0.269 353 L C 1.657 178.575 176.870 0.080 0.000 1.179 353 L CA 0.080 55.017 54.840 0.161 0.000 0.828 353 L CB 0.712 42.877 42.059 0.176 0.000 1.106 353 L HN 0.408 nan 8.230 nan 0.000 0.467 354 T N -1.516 113.074 114.554 0.060 0.000 2.788 354 T HA 0.149 4.517 4.350 0.030 0.000 0.287 354 T C 1.040 175.753 174.700 0.021 0.000 1.007 354 T CA -0.622 61.492 62.100 0.023 0.000 1.005 354 T CB 0.957 69.839 68.868 0.023 0.000 1.012 354 T HN 0.772 nan 8.240 nan 0.000 0.530 355 K N 0.451 120.853 120.400 0.002 0.000 2.103 355 K HA -0.206 4.132 4.320 0.030 0.000 0.207 355 K C 1.614 178.224 176.600 0.017 0.000 1.048 355 K CA 1.782 58.073 56.287 0.006 0.000 0.930 355 K CB -0.292 32.206 32.500 -0.004 0.000 0.716 355 K HN 0.625 nan 8.250 nan 0.000 0.444 356 E N 1.191 121.403 120.200 0.019 0.000 2.107 356 E HA -0.095 4.272 4.350 0.030 0.000 0.191 356 E C 2.146 178.769 176.600 0.038 0.000 0.982 356 E CA 1.151 57.566 56.400 0.024 0.000 0.809 356 E CB -0.011 29.702 29.700 0.022 0.000 0.756 356 E HN 0.416 nan 8.360 nan 0.000 0.459 357 Q N 0.001 119.831 119.800 0.051 0.000 2.124 357 Q HA -0.113 4.245 4.340 0.030 0.000 0.202 357 Q C 2.186 178.230 176.000 0.074 0.000 0.977 357 Q CA 1.272 57.119 55.803 0.073 0.000 0.850 357 Q CB -0.011 28.778 28.738 0.085 0.000 0.901 357 Q HN 0.160 nan 8.270 nan 0.000 0.429 358 V N 0.896 120.846 119.914 0.060 0.000 2.295 358 V HA -0.252 3.886 4.120 0.030 0.000 0.246 358 V C 2.143 178.248 176.094 0.019 0.000 1.049 358 V CA 1.435 63.765 62.300 0.050 0.000 1.024 358 V CB -0.501 31.351 31.823 0.049 0.000 0.648 358 V HN 0.326 nan 8.190 nan 0.000 0.447 359 L N 0.364 121.594 121.223 0.012 0.000 2.042 359 L HA -0.172 4.186 4.340 0.030 0.000 0.210 359 L C 2.561 179.426 176.870 -0.009 0.000 1.076 359 L CA 2.144 56.978 54.840 -0.010 0.000 0.749 359 L CB -0.804 41.253 42.059 -0.003 0.000 0.893 359 L HN 0.217 nan 8.230 nan 0.000 0.432 360 R N -0.865 119.653 120.500 0.029 0.000 2.081 360 R HA -0.148 4.210 4.340 0.030 0.000 0.235 360 R C 2.356 178.726 176.300 0.116 0.000 1.131 360 R CA 1.619 57.753 56.100 0.056 0.000 0.960 360 R CB -0.331 30.026 30.300 0.094 0.000 0.856 360 R HN 0.437 nan 8.270 nan 0.000 0.436 361 L N 0.400 121.708 121.223 0.142 0.000 2.012 361 L HA -0.240 4.118 4.340 0.030 0.000 0.210 361 L C 2.953 179.875 176.870 0.086 0.000 1.073 361 L CA 1.737 56.699 54.840 0.202 0.000 0.748 361 L CB -0.488 41.640 42.059 0.115 0.000 0.891 361 L HN 0.309 nan 8.230 nan 0.000 0.431 362 R N 0.321 120.761 120.500 -0.101 0.000 2.062 362 R HA -0.177 4.180 4.340 0.030 0.000 0.231 362 R C 2.085 178.259 176.300 -0.211 0.000 1.136 362 R CA 1.772 57.653 56.100 -0.364 0.000 0.948 362 R CB -0.152 29.844 30.300 -0.506 0.000 0.845 362 R HN 0.414 nan 8.270 nan 0.000 0.430 363 E N -0.039 120.087 120.200 -0.123 0.000 2.047 363 E HA -0.179 4.189 4.350 0.030 0.000 0.191 363 E C 1.950 178.475 176.600 -0.125 0.000 0.987 363 E CA 1.470 57.812 56.400 -0.096 0.000 0.799 363 E CB 0.074 29.731 29.700 -0.071 0.000 0.752 363 E HN 0.501 nan 8.360 nan 0.000 0.449 364 E N -0.868 119.218 120.200 -0.190 0.000 2.216 364 E HA -0.004 4.364 4.350 0.030 0.000 0.192 364 E C 1.018 177.261 176.600 -0.595 0.000 0.973 364 E CA 0.464 56.590 56.400 -0.457 0.000 0.851 364 E CB 0.302 29.577 29.700 -0.708 0.000 0.804 364 E HN 0.172 nan 8.360 nan 0.000 0.477 365 F N -1.082 118.870 119.950 0.003 0.000 2.728 365 F HA 0.323 4.868 4.527 0.030 0.000 0.314 365 F C 1.340 177.177 175.800 0.062 0.000 1.094 365 F CA 0.277 58.294 58.000 0.029 0.000 1.217 365 F CB 1.213 40.232 39.000 0.031 0.000 1.056 365 F HN -0.002 nan 8.300 nan 0.000 0.577 366 G N 1.406 110.314 108.800 0.180 0.000 2.179 366 G HA2 -0.257 3.721 3.960 0.030 0.000 0.257 366 G HA3 -0.257 3.721 3.960 0.030 0.000 0.257 366 G C -0.137 175.013 174.900 0.417 0.000 1.010 366 G CA 0.267 45.536 45.100 0.281 0.000 0.736 366 G HN 0.175 nan 8.290 nan 0.000 0.513 367 V N 0.681 120.747 119.914 0.254 0.000 2.383 367 V HA 0.527 4.665 4.120 0.030 0.000 0.275 367 V C -0.196 175.985 176.094 0.146 0.000 1.036 367 V CA -0.800 61.659 62.300 0.265 0.000 0.889 367 V CB 0.906 32.833 31.823 0.173 0.000 0.985 367 V HN 0.231 nan 8.190 nan 0.000 0.459 368 Y N 3.524 123.899 120.300 0.126 0.000 2.342 368 Y HA 0.733 5.301 4.550 0.031 0.000 0.338 368 Y C 0.450 176.376 175.900 0.043 0.000 0.965 368 Y CA -0.346 57.810 58.100 0.094 0.000 1.159 368 Y CB 1.660 40.179 38.460 0.097 0.000 1.157 368 Y HN 0.735 nan 8.280 nan 0.000 0.486 369 A N 2.042 124.946 122.820 0.140 0.000 2.437 369 A HA 0.836 5.174 4.320 0.030 0.000 0.292 369 A C -0.613 177.035 177.584 0.107 0.000 1.173 369 A CA -0.801 51.306 52.037 0.117 0.000 0.785 369 A CB 0.735 19.801 19.000 0.111 0.000 1.351 369 A HN 0.675 nan 8.150 nan 0.000 0.431 370 V N -1.287 118.686 119.914 0.099 0.000 2.924 370 V HA 0.515 4.653 4.120 0.030 0.000 0.305 370 V C 1.405 177.544 176.094 0.075 0.000 1.073 370 V CA 0.320 62.669 62.300 0.081 0.000 1.098 370 V CB 0.301 32.161 31.823 0.063 0.000 1.000 370 V HN 1.742 nan 8.190 nan 0.000 0.484 371 A N 2.897 125.749 122.820 0.053 0.000 1.997 371 A HA -0.163 4.175 4.320 0.030 0.000 0.221 371 A C 2.307 179.904 177.584 0.023 0.000 1.172 371 A CA 2.562 54.620 52.037 0.034 0.000 0.645 371 A CB -1.153 17.860 19.000 0.021 0.000 0.813 371 A HN 1.720 nan 8.150 nan 0.000 0.454 372 S N -1.876 113.846 115.700 0.036 0.000 2.547 372 S HA 0.299 4.787 4.470 0.030 0.000 0.235 372 S C 1.509 176.077 174.600 -0.053 0.000 0.980 372 S CA 1.189 59.378 58.200 -0.019 0.000 0.941 372 S CB -0.539 62.723 63.200 0.105 0.000 0.763 372 S HN 2.025 nan 8.310 nan 0.000 0.532 373 G N 1.166 110.013 108.800 0.078 0.000 2.157 373 G HA2 -0.293 3.684 3.960 0.030 0.000 0.248 373 G HA3 -0.293 3.684 3.960 0.030 0.000 0.248 373 G C 0.084 175.164 174.900 0.299 0.000 0.979 373 G CA 0.044 45.230 45.100 0.142 0.000 0.650 373 G HN 0.727 nan 8.290 nan 0.000 0.529 374 R N 0.398 121.115 120.500 0.362 0.000 2.489 374 R HA 0.456 4.814 4.340 0.030 0.000 0.287 374 R C 0.521 176.944 176.300 0.206 0.000 1.053 374 R CA 0.540 56.834 56.100 0.323 0.000 1.036 374 R CB 0.565 30.962 30.300 0.161 0.000 0.966 374 R HN 0.736 nan 8.270 nan 0.000 0.432 375 V N 1.312 121.346 119.914 0.201 0.000 2.823 375 V HA 0.402 4.540 4.120 0.030 0.000 0.312 375 V C -0.564 175.637 176.094 0.179 0.000 1.072 375 V CA -1.084 61.295 62.300 0.131 0.000 0.937 375 V CB 1.866 33.699 31.823 0.017 0.000 1.013 375 V HN 0.890 nan 8.190 nan 0.000 0.430 376 N N 2.291 121.072 118.700 0.135 0.000 2.462 376 N HA 0.329 5.087 4.740 0.030 0.000 0.242 376 N C 1.037 176.472 175.510 -0.124 0.000 1.010 376 N CA -0.196 52.883 53.050 0.048 0.000 0.939 376 N CB 1.781 40.324 38.487 0.093 0.000 1.127 376 N HN 0.894 nan 8.380 nan 0.000 0.509 377 V N 2.039 121.843 119.914 -0.183 0.000 2.720 377 V HA -0.078 4.060 4.120 0.030 0.000 0.256 377 V C 1.882 177.851 176.094 -0.208 0.000 1.082 377 V CA 1.764 63.923 62.300 -0.236 0.000 1.101 377 V CB -0.872 30.817 31.823 -0.223 0.000 0.693 377 V HN 0.645 nan 8.190 nan 0.000 0.479 378 A N 1.018 123.714 122.820 -0.207 0.000 2.168 378 A HA 0.227 4.565 4.320 0.030 0.000 0.215 378 A C 2.159 179.585 177.584 -0.264 0.000 1.152 378 A CA 1.136 53.020 52.037 -0.255 0.000 0.716 378 A CB -1.036 17.786 19.000 -0.297 0.000 0.794 378 A HN 0.742 nan 8.150 nan 0.000 0.465 379 G N -0.956 107.724 108.800 -0.199 0.000 2.848 379 G HA2 0.245 4.223 3.960 0.030 0.000 0.208 379 G HA3 0.245 4.223 3.960 0.030 0.000 0.208 379 G C 0.586 175.400 174.900 -0.144 0.000 1.152 379 G CA -0.143 44.854 45.100 -0.171 0.000 0.789 379 G HN 0.484 nan 8.290 nan 0.000 0.531 380 M N 1.440 120.946 119.600 -0.156 0.000 2.277 380 M HA 0.455 4.953 4.480 0.030 0.000 0.350 380 M C 0.142 176.384 176.300 -0.098 0.000 1.180 380 M CA -0.268 54.961 55.300 -0.120 0.000 1.103 380 M CB 1.924 34.436 32.600 -0.146 0.000 1.577 380 M HN 0.070 nan 8.290 nan 0.000 0.459 381 T N -1.375 113.143 114.554 -0.060 0.000 2.883 381 T HA 0.493 4.861 4.350 0.030 0.000 0.296 381 T C -2.564 172.122 174.700 -0.023 0.000 1.117 381 T CA -1.801 60.271 62.100 -0.047 0.000 1.006 381 T CB 1.778 70.620 68.868 -0.043 0.000 1.191 381 T HN 0.264 nan 8.240 nan 0.000 0.508 382 P HA -0.078 nan 4.420 nan 0.000 0.216 382 P C 0.899 178.196 177.300 -0.005 0.000 1.150 382 P CA 1.144 64.238 63.100 -0.009 0.000 0.843 382 P CB 0.031 31.725 31.700 -0.010 0.000 0.787 383 D N -1.373 119.024 120.400 -0.005 0.000 2.183 383 D HA -0.089 4.569 4.640 0.030 0.000 0.203 383 D C 1.513 177.818 176.300 0.008 0.000 0.969 383 D CA 1.036 55.036 54.000 0.001 0.000 0.842 383 D CB -0.752 40.049 40.800 0.002 0.000 0.957 383 D HN 0.484 nan 8.370 nan 0.000 0.484 384 N N -0.411 118.293 118.700 0.007 0.000 2.280 384 N HA -0.030 4.728 4.740 0.030 0.000 0.192 384 N C 1.709 177.232 175.510 0.021 0.000 1.109 384 N CA -0.142 52.919 53.050 0.018 0.000 0.855 384 N CB 0.081 38.581 38.487 0.023 0.000 0.974 384 N HN -0.105 nan 8.380 nan 0.000 0.482 385 M N 2.007 121.617 119.600 0.017 0.000 2.086 385 M HA 0.025 4.523 4.480 0.030 0.000 0.261 385 M C 2.197 178.509 176.300 0.019 0.000 1.067 385 M CA 1.395 56.715 55.300 0.033 0.000 1.116 385 M CB -0.454 32.165 32.600 0.031 0.000 1.348 385 M HN 0.328 nan 8.290 nan 0.000 0.407 386 A N 0.857 123.678 122.820 0.003 0.000 1.851 386 A HA -0.102 4.236 4.320 0.030 0.000 0.216 386 A C -0.268 177.307 177.584 -0.015 0.000 1.195 386 A CA 1.915 53.944 52.037 -0.013 0.000 0.622 386 A CB -2.406 16.587 19.000 -0.011 0.000 0.831 386 A HN 0.492 nan 8.150 nan 0.000 0.444 387 P HA -0.149 nan 4.420 nan 0.000 0.217 387 P C 1.855 179.149 177.300 -0.009 0.000 1.150 387 P CA 1.108 64.212 63.100 0.006 0.000 0.832 387 P CB -0.220 31.503 31.700 0.037 0.000 0.787 388 L N -0.164 121.068 121.223 0.015 0.000 2.012 388 L HA -0.190 4.168 4.340 0.030 0.000 0.210 388 L C 2.312 179.174 176.870 -0.013 0.000 1.073 388 L CA 2.095 56.951 54.840 0.027 0.000 0.748 388 L CB -0.856 41.243 42.059 0.067 0.000 0.891 388 L HN -0.017 nan 8.230 nan 0.000 0.431 389 C N 0.045 119.326 119.300 -0.030 0.000 2.450 389 C HA -0.081 4.397 4.460 0.030 0.000 0.279 389 C C 2.482 177.378 174.990 -0.157 0.000 1.335 389 C CA 0.628 59.576 59.018 -0.116 0.000 1.749 389 C CB -0.857 26.789 27.740 -0.157 0.000 1.963 389 C HN 0.581 nan 8.230 nan 0.000 0.501 390 E N 1.231 121.351 120.200 -0.134 0.000 2.077 390 E HA -0.157 4.211 4.350 0.030 0.000 0.193 390 E C 2.370 178.790 176.600 -0.300 0.000 0.989 390 E CA 1.335 57.641 56.400 -0.158 0.000 0.800 390 E CB -0.225 29.416 29.700 -0.098 0.000 0.746 390 E HN 0.666 nan 8.360 nan 0.000 0.452 391 A N 1.224 123.812 122.820 -0.387 0.000 1.877 391 A HA -0.196 4.142 4.320 0.030 0.000 0.216 391 A C 2.185 179.414 177.584 -0.592 0.000 1.186 391 A CA 1.211 52.758 52.037 -0.815 0.000 0.620 391 A CB -0.624 18.068 19.000 -0.513 0.000 0.822 391 A HN 0.140 nan 8.150 nan 0.000 0.443 392 I N -0.508 119.898 120.570 -0.273 0.000 2.179 392 I HA -0.219 3.969 4.170 0.030 0.000 0.242 392 I C 2.369 178.410 176.117 -0.126 0.000 1.088 392 I CA 1.204 62.419 61.300 -0.142 0.000 1.357 392 I CB -0.413 37.534 38.000 -0.089 0.000 1.051 392 I HN 0.152 nan 8.210 nan 0.000 0.409 393 V N 1.225 121.047 119.914 -0.154 0.000 2.324 393 V HA -0.344 3.794 4.120 0.030 0.000 0.250 393 V C 2.712 178.761 176.094 -0.074 0.000 1.060 393 V CA 2.076 64.320 62.300 -0.093 0.000 1.042 393 V CB -1.061 30.703 31.823 -0.099 0.000 0.650 393 V HN 0.533 nan 8.190 nan 0.000 0.450 394 A N 0.165 122.893 122.820 -0.153 0.000 2.019 394 A HA -0.122 4.216 4.320 0.030 0.000 0.219 394 A C 2.200 179.801 177.584 0.028 0.000 1.164 394 A CA 2.036 54.026 52.037 -0.079 0.000 0.644 394 A CB -0.505 18.387 19.000 -0.179 0.000 0.805 394 A HN 0.801 nan 8.150 nan 0.000 0.449 395 V N -2.890 117.027 119.914 0.006 0.000 3.647 395 V HA 0.337 4.475 4.120 0.030 0.000 0.279 395 V C 0.932 177.071 176.094 0.075 0.000 1.314 395 V CA -0.259 62.093 62.300 0.086 0.000 1.125 395 V CB -0.946 30.947 31.823 0.117 0.000 0.907 395 V HN 0.331 nan 8.190 nan 0.000 0.434 396 L N 0.000 121.260 121.223 0.062 0.000 2.949 396 L HA 0.000 4.358 4.340 0.030 0.000 0.249 396 L CA 0.000 54.888 54.840 0.080 0.000 0.813 396 L CB 0.000 42.113 42.059 0.091 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502