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 1aaw_1_A DATA FIRST_RESID 13 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.215 176.300 -0.142 0.000 1.140 13 M CA 0.000 55.138 55.300 -0.270 0.000 0.988 13 M CB 0.000 32.330 32.600 -0.450 0.000 1.302 14 F N 0.784 120.733 119.950 -0.001 0.000 2.706 14 F HA 0.380 4.907 4.527 -0.000 0.000 0.308 14 F C 0.011 175.810 175.800 -0.002 0.000 1.095 14 F CA -0.306 57.693 58.000 -0.002 0.000 1.244 14 F CB 0.023 39.023 39.000 -0.001 0.000 1.063 14 F HN -0.084 nan 8.300 nan 0.000 0.582 15 E N 1.840 122.100 120.200 0.101 0.000 2.089 15 E HA 0.349 4.699 4.350 -0.000 0.000 0.284 15 E C -0.577 176.051 176.600 0.047 0.000 1.023 15 E CA -0.302 56.142 56.400 0.074 0.000 0.819 15 E CB 0.151 29.873 29.700 0.036 0.000 1.076 15 E HN 0.013 nan 8.360 nan 0.000 0.396 16 N N 2.236 120.969 118.700 0.055 0.000 4.234 16 N HA -0.179 4.561 4.740 -0.000 0.000 0.327 16 N C -0.973 174.564 175.510 0.044 0.000 2.179 16 N CA 0.211 53.285 53.050 0.039 0.000 2.901 16 N CB -0.455 38.047 38.487 0.024 0.000 0.327 16 N HN 0.647 nan 8.380 nan 0.000 0.696 17 I N -0.445 120.145 120.570 0.035 0.000 3.494 17 I HA -0.371 3.799 4.170 -0.000 0.000 0.126 17 I C 1.086 177.227 176.117 0.039 0.000 0.972 17 I CA 1.215 62.533 61.300 0.030 0.000 2.750 17 I CB -0.986 37.027 38.000 0.021 0.000 1.121 17 I HN 0.726 nan 8.210 nan 0.000 0.344 18 T N 2.418 116.990 114.554 0.031 0.000 1.999 18 T HA 0.911 5.261 4.350 -0.000 0.000 0.176 18 T C 0.364 175.069 174.700 0.008 0.000 0.685 18 T CA 0.274 62.389 62.100 0.025 0.000 1.245 18 T CB 1.029 69.913 68.868 0.027 0.000 2.785 18 T HN 0.907 nan 8.240 nan 0.000 0.425 19 A N -0.474 122.344 122.820 -0.004 0.000 2.430 19 A HA 0.926 5.246 4.320 -0.000 0.000 0.155 19 A C 0.033 177.609 177.584 -0.013 0.000 1.381 19 A CA 0.986 53.019 52.037 -0.007 0.000 2.576 19 A CB -0.337 18.658 19.000 -0.008 0.000 2.939 19 A HN 1.240 nan 8.150 nan 0.000 1.219 20 A N -1.128 121.681 122.820 -0.017 0.000 1.950 20 A HA 0.586 4.906 4.320 -0.000 0.000 0.132 20 A C -2.006 175.565 177.584 -0.023 0.000 1.544 20 A CA 0.723 52.749 52.037 -0.018 0.000 2.723 20 A CB -1.308 17.685 19.000 -0.012 0.000 2.842 20 A HN 1.021 nan 8.150 nan 0.000 1.249 21 P HA 0.550 nan 4.420 nan 0.000 0.271 21 P C 0.035 177.320 177.300 -0.025 0.000 1.216 21 P CA 0.613 63.700 63.100 -0.021 0.000 0.776 21 P CB 0.843 32.531 31.700 -0.021 0.000 0.881 22 A N 2.462 125.271 122.820 -0.018 0.000 2.561 22 A HA -0.037 4.283 4.320 -0.000 0.000 0.234 22 A C 0.269 177.839 177.584 -0.024 0.000 1.055 22 A CA 0.014 52.041 52.037 -0.016 0.000 0.756 22 A CB -0.454 18.544 19.000 -0.004 0.000 0.986 22 A HN 0.702 nan 8.150 nan 0.000 0.505 23 D N 2.970 123.354 120.400 -0.027 0.000 2.339 23 D HA 0.329 4.969 4.640 -0.000 0.000 0.256 23 D C -1.277 175.008 176.300 -0.025 0.000 1.214 23 D CA -0.861 53.114 54.000 -0.041 0.000 0.877 23 D CB 0.690 41.463 40.800 -0.045 0.000 1.111 23 D HN 0.266 nan 8.370 nan 0.000 0.478 24 P HA -0.323 nan 4.420 nan 0.000 0.224 24 P C 1.288 178.590 177.300 0.003 0.000 0.837 24 P CA 1.700 64.792 63.100 -0.013 0.000 1.060 24 P CB -0.053 31.630 31.700 -0.030 0.000 0.717 25 I N -3.990 116.578 120.570 -0.004 0.000 2.270 25 I HA -0.069 4.101 4.170 -0.000 0.000 0.239 25 I C 2.287 178.416 176.117 0.021 0.000 1.080 25 I CA 1.179 62.487 61.300 0.014 0.000 1.383 25 I CB -1.001 37.002 38.000 0.006 0.000 1.097 25 I HN -0.177 nan 8.210 nan 0.000 0.420 26 L N 1.466 122.695 121.223 0.011 0.000 2.357 26 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 26 L C 2.362 179.245 176.870 0.023 0.000 1.123 26 L CA 1.386 56.235 54.840 0.015 0.000 0.782 26 L CB -1.059 41.002 42.059 0.003 0.000 0.910 26 L HN 0.630 nan 8.230 nan 0.000 0.442 27 G N -1.169 107.647 108.800 0.026 0.000 2.744 27 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.211 27 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.211 27 G C 1.445 176.384 174.900 0.065 0.000 1.146 27 G CA -0.305 44.816 45.100 0.036 0.000 0.787 27 G HN 0.194 nan 8.290 nan 0.000 0.534 28 L N 1.123 122.394 121.223 0.080 0.000 2.362 28 L HA 0.116 4.456 4.340 -0.000 0.000 0.219 28 L C 2.586 179.550 176.870 0.156 0.000 1.134 28 L CA 1.552 56.474 54.840 0.137 0.000 0.807 28 L CB -0.506 41.634 42.059 0.135 0.000 0.927 28 L HN 0.281 nan 8.230 nan 0.000 0.447 29 A N 0.107 122.985 122.820 0.097 0.000 1.970 29 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 29 A C 1.541 179.192 177.584 0.111 0.000 1.170 29 A CA 1.147 53.239 52.037 0.092 0.000 0.645 29 A CB -0.357 18.677 19.000 0.057 0.000 0.816 29 A HN 0.642 nan 8.150 nan 0.000 0.447 30 D N 0.102 120.553 120.400 0.084 0.000 2.352 30 D HA 0.017 4.657 4.640 -0.000 0.000 0.232 30 D C 0.845 177.185 176.300 0.067 0.000 1.055 30 D CA 0.433 54.470 54.000 0.062 0.000 0.891 30 D CB -0.124 40.702 40.800 0.045 0.000 0.897 30 D HN 0.530 nan 8.370 nan 0.000 0.529 31 L N -1.149 120.140 121.223 0.110 0.000 3.016 31 L HA 0.238 4.578 4.340 -0.000 0.000 0.267 31 L C 1.230 178.121 176.870 0.034 0.000 1.182 31 L CA -0.400 54.520 54.840 0.133 0.000 0.997 31 L CB 0.034 42.246 42.059 0.254 0.000 1.354 31 L HN -0.152 nan 8.230 nan 0.000 0.569 32 F N 1.070 120.877 119.950 -0.238 0.000 2.188 32 F HA 0.252 4.779 4.527 -0.000 0.000 0.289 32 F C 1.254 176.899 175.800 -0.259 0.000 1.082 32 F CA 0.572 58.267 58.000 -0.508 0.000 1.282 32 F CB 0.386 39.149 39.000 -0.395 0.000 1.060 32 F HN -0.162 nan 8.300 nan 0.000 0.493 33 R N 1.036 121.354 120.500 -0.304 0.000 2.205 33 R HA 0.552 4.892 4.340 -0.000 0.000 0.342 33 R C 0.088 176.294 176.300 -0.157 0.000 1.058 33 R CA 0.339 56.246 56.100 -0.322 0.000 0.904 33 R CB -0.000 30.186 30.300 -0.190 0.000 1.089 33 R HN 0.449 nan 8.270 nan 0.000 0.471 34 A N 2.691 125.406 122.820 -0.174 0.000 2.413 34 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 34 A C -0.115 177.422 177.584 -0.078 0.000 2.888 34 A CA -0.267 51.718 52.037 -0.087 0.000 1.570 34 A CB -0.363 18.621 19.000 -0.027 0.000 0.161 34 A HN 0.471 nan 8.150 nan 0.000 0.550 35 D N 0.555 120.876 120.400 -0.132 0.000 2.358 35 D HA 0.346 4.986 4.640 -0.000 0.000 0.224 35 D C 1.205 177.473 176.300 -0.054 0.000 1.123 35 D CA 0.864 54.825 54.000 -0.065 0.000 0.833 35 D CB 0.464 41.243 40.800 -0.035 0.000 0.946 35 D HN 0.578 nan 8.370 nan 0.000 0.505 36 E N 1.801 121.960 120.200 -0.067 0.000 4.579 36 E HA -0.435 3.915 4.350 -0.000 0.000 0.194 36 E C 0.067 176.648 176.600 -0.031 0.000 1.375 36 E CA 2.344 58.717 56.400 -0.045 0.000 2.197 36 E CB -1.172 28.512 29.700 -0.026 0.000 1.934 36 E HN 0.549 nan 8.360 nan 0.000 0.272 37 R N 1.269 121.764 120.500 -0.009 0.000 2.547 37 R HA 0.042 4.382 4.340 -0.000 0.000 0.269 37 R C -1.579 174.725 176.300 0.008 0.000 0.968 37 R CA 0.224 56.329 56.100 0.009 0.000 1.101 37 R CB -0.523 29.798 30.300 0.035 0.000 0.898 37 R HN 0.173 nan 8.270 nan 0.000 0.416 38 P HA -0.231 nan 4.420 nan 0.000 0.209 38 P C 1.432 178.755 177.300 0.038 0.000 1.167 38 P CA 2.123 65.236 63.100 0.021 0.000 0.941 38 P CB -0.394 31.320 31.700 0.024 0.000 0.787 39 G N -0.292 108.546 108.800 0.063 0.000 2.505 39 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 39 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 39 G C 0.539 175.509 174.900 0.116 0.000 1.145 39 G CA 0.507 45.661 45.100 0.090 0.000 0.761 39 G HN 0.353 nan 8.290 nan 0.000 0.571 40 K N 0.460 120.939 120.400 0.132 0.000 2.344 40 K HA -0.154 4.166 4.320 -0.000 0.000 0.240 40 K C -0.571 176.181 176.600 0.254 0.000 1.136 40 K CA 0.366 56.767 56.287 0.190 0.000 1.178 40 K CB -0.509 32.028 32.500 0.063 0.000 0.718 40 K HN 0.273 nan 8.250 nan 0.000 0.513 41 I N 4.486 125.219 120.570 0.271 0.000 2.390 41 I HA 0.081 4.250 4.170 -0.000 0.000 0.283 41 I C 0.152 176.330 176.117 0.102 0.000 1.016 41 I CA -0.482 60.919 61.300 0.168 0.000 1.151 41 I CB 1.449 39.507 38.000 0.096 0.000 1.293 41 I HN 0.543 nan 8.210 nan 0.000 0.458 42 N N 7.852 126.446 118.700 -0.177 0.000 2.482 42 N HA 0.355 5.095 4.740 -0.000 0.000 0.242 42 N C -0.497 174.882 175.510 -0.218 0.000 1.100 42 N CA -0.442 52.372 53.050 -0.394 0.000 0.946 42 N CB 0.624 38.385 38.487 -1.210 0.000 1.227 42 N HN 0.475 nan 8.380 nan 0.000 0.508 43 L N 1.190 122.368 121.223 -0.076 0.000 2.469 43 L HA 0.457 4.797 4.340 -0.000 0.000 0.253 43 L C 1.641 178.503 176.870 -0.013 0.000 1.143 43 L CA -0.508 54.294 54.840 -0.064 0.000 0.804 43 L CB 0.686 42.712 42.059 -0.054 0.000 1.214 43 L HN 0.647 nan 8.230 nan 0.000 0.476 44 G N 0.271 109.095 108.800 0.040 0.000 2.175 44 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 44 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 44 G C 0.122 175.039 174.900 0.028 0.000 0.982 44 G CA 0.261 45.394 45.100 0.054 0.000 0.641 44 G HN 0.640 nan 8.290 nan 0.000 0.527 45 I N -1.569 118.995 120.570 -0.010 0.000 3.269 45 I HA 0.704 4.874 4.170 -0.000 0.000 0.287 45 I C 1.457 177.650 176.117 0.127 0.000 1.152 45 I CA 0.116 61.407 61.300 -0.014 0.000 1.263 45 I CB 0.825 38.764 38.000 -0.101 0.000 1.439 45 I HN 0.095 nan 8.210 nan 0.000 0.637 46 G N 1.465 110.342 108.800 0.130 0.000 3.274 46 G HA2 0.425 4.385 3.960 -0.000 0.000 0.250 46 G HA3 0.425 4.385 3.960 -0.000 0.000 0.250 46 G C 0.209 175.231 174.900 0.202 0.000 1.024 46 G CA 0.461 45.750 45.100 0.315 0.000 0.840 46 G HN 0.693 nan 8.290 nan 0.000 0.522 47 V N -2.590 117.331 119.914 0.011 0.000 3.193 47 V HA 0.767 4.887 4.120 -0.000 0.000 0.320 47 V C -0.111 176.019 176.094 0.059 0.000 1.112 47 V CA -1.831 60.441 62.300 -0.045 0.000 1.026 47 V CB 1.470 33.021 31.823 -0.454 0.000 1.128 47 V HN 0.138 nan 8.190 nan 0.000 0.452 48 Y N 1.263 121.624 120.300 0.102 0.000 2.300 48 Y HA 0.625 5.175 4.550 -0.000 0.000 0.328 48 Y C 0.196 176.129 175.900 0.055 0.000 1.270 48 Y CA -0.100 58.051 58.100 0.086 0.000 1.352 48 Y CB 0.931 39.525 38.460 0.223 0.000 1.286 48 Y HN 0.785 nan 8.280 nan 0.000 0.536 49 K N 3.771 123.710 120.400 -0.767 0.000 2.523 49 K HA 0.193 4.513 4.320 -0.000 0.000 0.257 49 K C -1.499 174.567 176.600 -0.891 0.000 0.932 49 K CA -1.051 54.913 56.287 -0.540 0.000 0.812 49 K CB 1.641 33.963 32.500 -0.297 0.000 1.326 49 K HN 0.773 nan 8.250 nan 0.000 0.433 50 D N 0.593 120.783 120.400 -0.351 0.000 2.433 50 D HA -0.002 4.638 4.640 -0.000 0.000 0.255 50 D C 0.646 176.877 176.300 -0.116 0.000 1.226 50 D CA -0.279 53.636 54.000 -0.141 0.000 1.015 50 D CB 0.708 41.551 40.800 0.072 0.000 1.091 50 D HN 0.487 nan 8.370 nan 0.000 0.527 51 E N -1.673 118.500 120.200 -0.045 0.000 2.455 51 E HA -0.127 4.223 4.350 -0.000 0.000 0.202 51 E C 1.191 177.773 176.600 -0.031 0.000 1.045 51 E CA 1.506 57.883 56.400 -0.038 0.000 0.872 51 E CB -0.213 29.481 29.700 -0.009 0.000 0.792 51 E HN 0.611 nan 8.360 nan 0.000 0.542 52 T N -5.396 109.143 114.554 -0.025 0.000 3.044 52 T HA 0.339 4.689 4.350 -0.000 0.000 0.260 52 T C 1.283 175.973 174.700 -0.018 0.000 1.019 52 T CA 0.240 62.333 62.100 -0.013 0.000 0.921 52 T CB 0.791 69.661 68.868 0.003 0.000 1.053 52 T HN 0.153 nan 8.240 nan 0.000 0.533 53 G N 1.560 110.334 108.800 -0.043 0.000 2.132 53 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.234 53 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.234 53 G C -0.176 174.707 174.900 -0.028 0.000 0.989 53 G CA 0.020 45.092 45.100 -0.046 0.000 0.676 53 G HN 0.673 nan 8.290 nan 0.000 0.522 54 K N -0.223 120.169 120.400 -0.013 0.000 2.281 54 K HA 0.642 4.962 4.320 -0.000 0.000 0.242 54 K C -0.582 176.042 176.600 0.041 0.000 0.971 54 K CA -0.651 55.647 56.287 0.017 0.000 0.834 54 K CB 1.698 34.219 32.500 0.035 0.000 1.181 54 K HN 0.021 nan 8.250 nan 0.000 0.435 55 T N 3.878 118.473 114.554 0.070 0.000 3.254 55 T HA 0.203 4.553 4.350 -0.000 0.000 0.385 55 T C -1.875 172.926 174.700 0.167 0.000 1.528 55 T CA -1.192 60.996 62.100 0.148 0.000 1.212 55 T CB 0.208 69.139 68.868 0.106 0.000 1.145 55 T HN 0.443 nan 8.240 nan 0.000 0.631 56 P HA 0.276 nan 4.420 nan 0.000 0.272 56 P C -0.336 177.051 177.300 0.146 0.000 1.240 56 P CA -0.412 62.767 63.100 0.133 0.000 0.791 56 P CB 0.810 32.581 31.700 0.117 0.000 0.978 57 V N 1.991 121.976 119.914 0.119 0.000 2.583 57 V HA 0.019 4.139 4.120 -0.000 0.000 0.287 57 V C 1.019 177.174 176.094 0.103 0.000 1.051 57 V CA -0.689 61.683 62.300 0.120 0.000 1.010 57 V CB 0.505 32.391 31.823 0.104 0.000 0.988 57 V HN 0.402 nan 8.190 nan 0.000 0.478 58 L N 4.387 125.671 121.223 0.102 0.000 2.485 58 L HA 0.105 4.445 4.340 -0.000 0.000 0.275 58 L C 1.746 178.659 176.870 0.071 0.000 1.207 58 L CA 0.943 55.831 54.840 0.081 0.000 0.855 58 L CB 0.697 42.812 42.059 0.092 0.000 1.114 58 L HN 0.874 nan 8.230 nan 0.000 0.485 59 T N 0.384 114.969 114.554 0.052 0.000 2.720 59 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 59 T C 1.870 176.601 174.700 0.051 0.000 1.037 59 T CA 1.830 63.957 62.100 0.044 0.000 1.144 59 T CB -0.169 68.715 68.868 0.027 0.000 0.864 59 T HN 0.845 nan 8.240 nan 0.000 0.444 60 S N 1.840 117.576 115.700 0.060 0.000 2.382 60 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 60 S C 2.322 176.963 174.600 0.068 0.000 1.027 60 S CA 1.285 59.528 58.200 0.071 0.000 0.991 60 S CB -0.998 62.273 63.200 0.118 0.000 0.823 60 S HN 0.522 nan 8.310 nan 0.000 0.469 61 V N -0.114 119.849 119.914 0.082 0.000 2.951 61 V HA 0.142 4.262 4.120 -0.000 0.000 0.255 61 V C 2.107 178.237 176.094 0.059 0.000 1.088 61 V CA 1.000 63.340 62.300 0.066 0.000 1.109 61 V CB -0.642 31.231 31.823 0.083 0.000 0.724 61 V HN 0.192 nan 8.190 nan 0.000 0.471 62 K N 1.014 121.454 120.400 0.068 0.000 2.147 62 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 62 K C 2.117 178.755 176.600 0.064 0.000 1.049 62 K CA 1.706 58.033 56.287 0.068 0.000 0.936 62 K CB -0.258 32.279 32.500 0.062 0.000 0.722 62 K HN 0.558 nan 8.250 nan 0.000 0.446 63 K N 0.200 120.633 120.400 0.056 0.000 2.062 63 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 63 K C 2.117 178.761 176.600 0.074 0.000 1.051 63 K CA 1.007 57.329 56.287 0.059 0.000 0.941 63 K CB -0.060 32.467 32.500 0.045 0.000 0.719 63 K HN 0.058 nan 8.250 nan 0.000 0.440 64 A N 1.492 124.337 122.820 0.042 0.000 2.015 64 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 64 A C 1.732 179.361 177.584 0.075 0.000 1.163 64 A CA 1.262 53.315 52.037 0.027 0.000 0.646 64 A CB -0.254 18.714 19.000 -0.053 0.000 0.806 64 A HN 0.276 nan 8.150 nan 0.000 0.448 65 E N -0.937 119.305 120.200 0.070 0.000 2.152 65 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 65 E C 2.164 178.835 176.600 0.119 0.000 0.983 65 E CA 1.218 57.683 56.400 0.109 0.000 0.818 65 E CB -0.077 29.707 29.700 0.140 0.000 0.758 65 E HN 0.678 nan 8.360 nan 0.000 0.467 66 Q N 0.395 120.256 119.800 0.102 0.000 2.079 66 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 66 Q C 1.787 177.831 176.000 0.073 0.000 0.974 66 Q CA 1.337 57.186 55.803 0.077 0.000 0.840 66 Q CB -0.473 28.304 28.738 0.066 0.000 0.898 66 Q HN 0.371 nan 8.270 nan 0.000 0.430 67 Y N -0.005 120.298 120.300 0.006 0.000 2.053 67 Y HA -0.289 4.261 4.550 -0.000 0.000 0.277 67 Y C 1.610 177.509 175.900 -0.002 0.000 1.159 67 Y CA 1.948 60.047 58.100 -0.002 0.000 1.125 67 Y CB -0.509 37.944 38.460 -0.012 0.000 0.969 67 Y HN 0.214 nan 8.280 nan 0.000 0.492 68 L N 0.181 121.515 121.223 0.185 0.000 2.043 68 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 68 L C 2.590 179.468 176.870 0.014 0.000 1.075 68 L CA 1.617 56.513 54.840 0.093 0.000 0.752 68 L CB -1.292 40.838 42.059 0.119 0.000 0.891 68 L HN 0.419 nan 8.230 nan 0.000 0.432 69 L N -0.651 120.587 121.223 0.024 0.000 2.042 69 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 69 L C 2.548 179.389 176.870 -0.048 0.000 1.076 69 L CA 1.435 56.274 54.840 -0.001 0.000 0.749 69 L CB -0.280 41.785 42.059 0.011 0.000 0.893 69 L HN 0.414 nan 8.230 nan 0.000 0.432 70 E N -0.724 119.420 120.200 -0.092 0.000 2.158 70 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 70 E C 1.559 178.061 176.600 -0.164 0.000 0.982 70 E CA 0.923 57.251 56.400 -0.120 0.000 0.823 70 E CB -0.307 29.306 29.700 -0.144 0.000 0.766 70 E HN 0.676 nan 8.360 nan 0.000 0.468 71 N N 0.903 119.455 118.700 -0.246 0.000 2.349 71 N HA -0.022 4.718 4.740 -0.000 0.000 0.180 71 N C 0.109 175.547 175.510 -0.120 0.000 1.024 71 N CA -0.032 52.871 53.050 -0.246 0.000 0.869 71 N CB 0.304 38.507 38.487 -0.472 0.000 1.022 71 N HN 0.147 nan 8.380 nan 0.000 0.433 72 E N 0.810 120.965 120.200 -0.074 0.000 2.502 72 E HA -0.068 4.282 4.350 -0.000 0.000 0.261 72 E C 0.534 177.113 176.600 -0.034 0.000 0.974 72 E CA 0.489 56.870 56.400 -0.031 0.000 0.936 72 E CB 0.609 30.305 29.700 -0.006 0.000 0.926 72 E HN 0.412 nan 8.360 nan 0.000 0.459 73 T N -1.783 112.755 114.554 -0.027 0.000 2.975 73 T HA 0.065 4.415 4.350 -0.000 0.000 0.261 73 T C 0.528 175.214 174.700 -0.024 0.000 0.984 73 T CA 0.066 62.150 62.100 -0.027 0.000 0.911 73 T CB 0.405 69.258 68.868 -0.026 0.000 1.127 73 T HN 0.518 nan 8.240 nan 0.000 0.514 74 T N -0.892 113.648 114.554 -0.023 0.000 2.864 74 T HA 0.720 5.070 4.350 -0.000 0.000 0.299 74 T C -0.821 173.858 174.700 -0.034 0.000 1.166 74 T CA -0.784 61.298 62.100 -0.030 0.000 1.007 74 T CB 2.551 71.402 68.868 -0.028 0.000 1.219 74 T HN -0.120 nan 8.240 nan 0.000 0.506 75 K N 0.687 121.055 120.400 -0.054 0.000 2.758 75 K HA 0.403 4.723 4.320 -0.000 0.000 0.208 75 K C 0.024 176.553 176.600 -0.118 0.000 1.091 75 K CA -0.473 55.773 56.287 -0.069 0.000 1.059 75 K CB -0.246 32.210 32.500 -0.073 0.000 0.801 75 K HN 0.612 nan 8.250 nan 0.000 0.470 76 N N 0.135 118.774 118.700 -0.102 0.000 2.508 76 N HA 0.010 4.750 4.740 -0.000 0.000 0.264 76 N C -0.703 174.757 175.510 -0.083 0.000 1.216 76 N CA -0.088 52.881 53.050 -0.135 0.000 0.943 76 N CB 0.335 38.792 38.487 -0.050 0.000 1.113 76 N HN -0.032 nan 8.380 nan 0.000 0.447 77 Y N 1.293 121.595 120.300 0.002 0.000 2.993 77 Y HA -0.076 4.474 4.550 0.000 0.000 0.340 77 Y C 0.607 176.507 175.900 0.001 0.000 1.273 77 Y CA 0.357 58.458 58.100 0.002 0.000 1.545 77 Y CB 0.047 38.509 38.460 0.002 0.000 1.275 77 Y HN 0.372 nan 8.280 nan 0.000 0.617 78 L N 2.180 123.522 121.223 0.198 0.000 2.421 78 L HA 0.494 4.834 4.340 -0.000 0.000 0.263 78 L C 1.016 177.940 176.870 0.091 0.000 1.122 78 L CA -0.146 54.756 54.840 0.103 0.000 0.804 78 L CB 0.795 42.894 42.059 0.065 0.000 1.150 78 L HN 0.802 nan 8.230 nan 0.000 0.457 79 G N 1.659 110.494 108.800 0.058 0.000 2.667 79 G HA2 0.234 4.194 3.960 -0.000 0.000 0.250 79 G HA3 0.234 4.194 3.960 -0.000 0.000 0.250 79 G C 1.124 176.038 174.900 0.023 0.000 1.212 79 G CA -0.351 44.772 45.100 0.038 0.000 0.874 79 G HN 0.711 nan 8.290 nan 0.000 0.561 80 I N 0.200 120.764 120.570 -0.011 0.000 2.335 80 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 80 I C 1.820 177.926 176.117 -0.018 0.000 1.129 80 I CA 1.529 62.799 61.300 -0.051 0.000 1.402 80 I CB -0.042 37.893 38.000 -0.109 0.000 1.069 80 I HN 0.563 nan 8.210 nan 0.000 0.424 81 D N 0.137 120.559 120.400 0.036 0.000 2.340 81 D HA 0.203 4.843 4.640 -0.000 0.000 0.217 81 D C 1.072 177.442 176.300 0.116 0.000 1.081 81 D CA 0.665 54.736 54.000 0.118 0.000 0.842 81 D CB -0.020 40.965 40.800 0.309 0.000 0.934 81 D HN 0.353 nan 8.370 nan 0.000 0.511 82 G N 1.187 110.021 108.800 0.056 0.000 2.498 82 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.245 82 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.245 82 G C -0.480 174.432 174.900 0.021 0.000 1.204 82 G CA -0.242 44.858 45.100 0.001 0.000 0.933 82 G HN 0.306 nan 8.290 nan 0.000 0.574 83 I N 3.226 123.791 120.570 -0.009 0.000 2.337 83 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 83 I C -0.970 175.205 176.117 0.097 0.000 1.046 83 I CA -1.696 59.622 61.300 0.031 0.000 1.324 83 I CB 1.840 39.838 38.000 -0.003 0.000 1.409 83 I HN 0.283 nan 8.210 nan 0.000 0.494 84 P HA -0.255 nan 4.420 nan 0.000 0.216 84 P C 1.465 178.807 177.300 0.070 0.000 1.157 84 P CA 1.261 64.405 63.100 0.073 0.000 0.880 84 P CB 0.210 31.937 31.700 0.046 0.000 0.791 85 E N -1.374 118.857 120.200 0.052 0.000 2.065 85 E HA -0.268 4.082 4.350 -0.000 0.000 0.201 85 E C 1.897 178.509 176.600 0.020 0.000 1.016 85 E CA 1.274 57.686 56.400 0.020 0.000 0.818 85 E CB -0.701 29.001 29.700 0.003 0.000 0.749 85 E HN 0.116 nan 8.360 nan 0.000 0.453 86 F N 0.916 120.807 119.950 -0.097 0.000 2.043 86 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 86 F C 2.138 177.902 175.800 -0.060 0.000 1.118 86 F CA 2.399 60.324 58.000 -0.125 0.000 1.202 86 F CB -0.908 38.020 39.000 -0.120 0.000 0.965 86 F HN 0.132 nan 8.300 nan 0.000 0.482 87 G N 0.424 109.347 108.800 0.205 0.000 2.469 87 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 87 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 87 G C 1.606 176.498 174.900 -0.013 0.000 1.136 87 G CA 1.125 46.289 45.100 0.107 0.000 0.759 87 G HN 0.518 nan 8.290 nan 0.000 0.562 88 R N -0.881 119.604 120.500 -0.025 0.000 2.223 88 R HA 0.190 4.530 4.340 -0.000 0.000 0.198 88 R C 2.288 178.549 176.300 -0.064 0.000 0.984 88 R CA 0.581 56.664 56.100 -0.029 0.000 1.018 88 R CB -0.845 29.447 30.300 -0.014 0.000 0.945 88 R HN 0.284 nan 8.270 nan 0.000 0.479 89 C N 1.494 120.717 119.300 -0.127 0.000 2.440 89 C HA -0.041 4.419 4.460 -0.000 0.000 0.278 89 C C 2.604 177.489 174.990 -0.174 0.000 1.295 89 C CA 1.315 60.233 59.018 -0.166 0.000 1.738 89 C CB -0.603 26.984 27.740 -0.255 0.000 1.987 89 C HN 0.540 nan 8.230 nan 0.000 0.492 90 T N 0.061 114.469 114.554 -0.243 0.000 2.674 90 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 90 T C 1.799 176.420 174.700 -0.132 0.000 1.039 90 T CA 1.486 63.471 62.100 -0.193 0.000 1.150 90 T CB -0.317 68.394 68.868 -0.262 0.000 0.864 90 T HN 0.593 nan 8.240 nan 0.000 0.427 91 Q N 0.566 120.332 119.800 -0.057 0.000 2.061 91 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 91 Q C 2.378 178.427 176.000 0.082 0.000 0.984 91 Q CA 1.516 57.359 55.803 0.066 0.000 0.846 91 Q CB -0.071 28.759 28.738 0.155 0.000 0.902 91 Q HN 0.604 nan 8.270 nan 0.000 0.421 92 E N -0.206 120.014 120.200 0.034 0.000 2.150 92 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 92 E C 1.803 178.407 176.600 0.006 0.000 0.985 92 E CA 0.568 56.991 56.400 0.038 0.000 0.814 92 E CB 0.028 29.737 29.700 0.015 0.000 0.752 92 E HN 0.185 nan 8.360 nan 0.000 0.466 93 L N 0.531 121.732 121.223 -0.036 0.000 2.072 93 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 93 L C 2.004 178.823 176.870 -0.085 0.000 1.079 93 L CA 1.397 56.219 54.840 -0.030 0.000 0.752 93 L CB -0.139 41.912 42.059 -0.013 0.000 0.906 93 L HN 0.103 nan 8.230 nan 0.000 0.436 94 L N -2.421 118.667 121.223 -0.224 0.000 2.179 94 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 94 L C 1.443 178.028 176.870 -0.476 0.000 1.096 94 L CA 0.815 55.415 54.840 -0.400 0.000 0.779 94 L CB -0.207 41.372 42.059 -0.801 0.000 0.922 94 L HN 0.185 nan 8.230 nan 0.000 0.443 95 F N -1.032 118.917 119.950 -0.001 0.000 2.789 95 F HA 0.470 4.997 4.527 -0.000 0.000 0.320 95 F C 1.166 176.956 175.800 -0.017 0.000 1.079 95 F CA 0.032 58.017 58.000 -0.025 0.000 1.205 95 F CB 0.149 39.132 39.000 -0.029 0.000 1.046 95 F HN -0.017 nan 8.300 nan 0.000 0.586 96 G N 0.888 109.775 108.800 0.145 0.000 2.619 96 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 96 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 96 G C 0.372 175.323 174.900 0.085 0.000 1.256 96 G CA -0.196 44.959 45.100 0.092 0.000 0.826 96 G HN 0.148 nan 8.290 nan 0.000 0.619 97 K N -0.025 120.405 120.400 0.050 0.000 2.001 97 K HA 0.055 4.375 4.320 -0.000 0.000 0.208 97 K C 1.646 178.263 176.600 0.028 0.000 1.048 97 K CA 1.436 57.744 56.287 0.035 0.000 0.932 97 K CB -0.357 32.156 32.500 0.021 0.000 0.715 97 K HN 1.068 nan 8.250 nan 0.000 0.437 98 G N 1.798 110.611 108.800 0.023 0.000 3.058 98 G HA2 0.200 4.160 3.960 -0.000 0.000 0.316 98 G HA3 0.200 4.160 3.960 -0.000 0.000 0.316 98 G C -0.835 174.069 174.900 0.008 0.000 0.951 98 G CA -0.424 44.682 45.100 0.010 0.000 1.535 98 G HN 0.274 nan 8.290 nan 0.000 0.500 99 S N 0.766 116.466 115.700 0.001 0.000 2.482 99 S HA 0.630 5.100 4.470 -0.000 0.000 0.303 99 S C 1.322 175.886 174.600 -0.059 0.000 1.091 99 S CA 0.076 58.261 58.200 -0.024 0.000 1.057 99 S CB 2.069 65.257 63.200 -0.021 0.000 1.031 99 S HN 0.801 nan 8.310 nan 0.000 0.485 100 A N 2.761 125.541 122.820 -0.067 0.000 1.986 100 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 100 A C 1.879 179.398 177.584 -0.109 0.000 1.171 100 A CA 1.494 53.487 52.037 -0.072 0.000 0.640 100 A CB -0.951 18.010 19.000 -0.065 0.000 0.811 100 A HN 0.841 nan 8.150 nan 0.000 0.451 101 L N -0.684 120.429 121.223 -0.184 0.000 2.083 101 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 101 L C 2.358 179.113 176.870 -0.193 0.000 1.083 101 L CA 1.556 56.236 54.840 -0.266 0.000 0.752 101 L CB -0.301 41.410 42.059 -0.580 0.000 0.899 101 L HN 0.424 nan 8.230 nan 0.000 0.433 102 I N -1.334 119.156 120.570 -0.133 0.000 2.339 102 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 102 I C 1.904 177.993 176.117 -0.047 0.000 1.096 102 I CA 0.962 62.225 61.300 -0.062 0.000 1.408 102 I CB -0.259 37.736 38.000 -0.007 0.000 1.092 102 I HN 0.246 nan 8.210 nan 0.000 0.423 103 N N 0.798 119.472 118.700 -0.043 0.000 2.223 103 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 103 N C 0.799 176.286 175.510 -0.037 0.000 1.016 103 N CA 1.059 54.090 53.050 -0.033 0.000 0.863 103 N CB 0.035 38.506 38.487 -0.027 0.000 0.983 103 N HN 0.195 nan 8.380 nan 0.000 0.429 104 D N 0.570 120.940 120.400 -0.049 0.000 2.336 104 D HA 0.031 4.671 4.640 -0.000 0.000 0.229 104 D C -0.250 176.021 176.300 -0.047 0.000 1.061 104 D CA 0.318 54.291 54.000 -0.045 0.000 0.875 104 D CB -0.004 40.766 40.800 -0.051 0.000 0.904 104 D HN 0.123 nan 8.370 nan 0.000 0.525 105 K N -0.018 120.351 120.400 -0.052 0.000 3.156 105 K HA -0.252 4.068 4.320 -0.000 0.000 0.266 105 K C 0.602 177.165 176.600 -0.061 0.000 0.966 105 K CA 0.203 56.458 56.287 -0.055 0.000 0.719 105 K CB -0.820 31.654 32.500 -0.042 0.000 1.333 105 K HN 0.269 nan 8.250 nan 0.000 0.468 106 R N -0.642 119.813 120.500 -0.076 0.000 2.312 106 R HA 0.183 4.523 4.340 -0.000 0.000 0.205 106 R C 0.565 176.820 176.300 -0.074 0.000 0.904 106 R CA 0.649 56.707 56.100 -0.071 0.000 1.052 106 R CB 0.750 30.999 30.300 -0.085 0.000 1.014 106 R HN 0.281 nan 8.270 nan 0.000 0.503 107 A N 1.403 124.170 122.820 -0.087 0.000 2.386 107 A HA 0.690 5.010 4.320 -0.000 0.000 0.311 107 A C -0.731 176.777 177.584 -0.128 0.000 1.068 107 A CA -0.788 51.212 52.037 -0.063 0.000 0.743 107 A CB 1.567 20.564 19.000 -0.005 0.000 1.258 107 A HN -0.044 nan 8.150 nan 0.000 0.429 108 R N 0.964 121.348 120.500 -0.195 0.000 2.561 108 R HA 0.647 4.987 4.340 -0.000 0.000 0.297 108 R C -1.313 174.831 176.300 -0.261 0.000 0.969 108 R CA -0.387 55.408 56.100 -0.509 0.000 0.879 108 R CB 1.801 31.393 30.300 -1.180 0.000 1.178 108 R HN 0.702 nan 8.270 nan 0.000 0.445 109 T N 1.507 115.978 114.554 -0.138 0.000 2.786 109 T HA 0.590 4.940 4.350 -0.000 0.000 0.283 109 T C -0.391 174.515 174.700 0.344 0.000 0.992 109 T CA -0.527 61.661 62.100 0.148 0.000 0.954 109 T CB 1.612 70.554 68.868 0.122 0.000 0.934 109 T HN 0.594 nan 8.240 nan 0.000 0.440 110 A N 3.262 126.332 122.820 0.416 0.000 2.305 110 A HA 0.604 4.924 4.320 -0.000 0.000 0.322 110 A C 0.116 177.851 177.584 0.251 0.000 1.187 110 A CA -0.727 51.511 52.037 0.335 0.000 0.825 110 A CB 0.767 19.870 19.000 0.173 0.000 1.164 110 A HN 0.770 nan 8.150 nan 0.000 0.498 111 Q N 1.128 121.030 119.800 0.170 0.000 2.288 111 Q HA 0.471 4.811 4.340 -0.000 0.000 0.254 111 Q C -0.807 175.206 176.000 0.021 0.000 0.932 111 Q CA 0.219 56.019 55.803 -0.004 0.000 0.902 111 Q CB 0.750 29.298 28.738 -0.316 0.000 1.203 111 Q HN 0.678 nan 8.270 nan 0.000 0.415 112 T N 4.284 118.834 114.554 -0.008 0.000 2.900 112 T HA 0.439 4.789 4.350 -0.000 0.000 0.303 112 T C -2.741 171.878 174.700 -0.135 0.000 1.142 112 T CA -1.466 60.635 62.100 0.001 0.000 1.007 112 T CB 1.626 70.549 68.868 0.091 0.000 1.156 112 T HN 0.492 nan 8.240 nan 0.000 0.490 113 P HA 0.325 nan 4.420 nan 0.000 0.259 113 P C 0.407 177.628 177.300 -0.133 0.000 1.635 113 P CA 0.540 63.484 63.100 -0.259 0.000 1.199 113 P CB -0.632 30.806 31.700 -0.438 0.000 1.850 114 G N 2.640 111.400 108.800 -0.066 0.000 2.781 114 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.683 114 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.683 114 G C 0.900 175.780 174.900 -0.034 0.000 1.390 114 G CA -0.521 44.560 45.100 -0.032 0.000 0.850 114 G HN 0.435 nan 8.290 nan 0.000 0.557 115 G N -1.086 107.676 108.800 -0.063 0.000 2.422 115 G HA2 0.058 4.018 3.960 -0.000 0.000 0.218 115 G HA3 0.058 4.018 3.960 -0.000 0.000 0.218 115 G C 1.889 176.778 174.900 -0.018 0.000 1.146 115 G CA 2.382 47.437 45.100 -0.075 0.000 0.769 115 G HN 1.346 nan 8.290 nan 0.000 0.547 116 T N 1.207 115.778 114.554 0.029 0.000 2.684 116 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 116 T C 2.519 177.244 174.700 0.041 0.000 1.036 116 T CA 1.457 63.626 62.100 0.115 0.000 1.148 116 T CB -0.716 68.253 68.868 0.168 0.000 0.863 116 T HN 0.352 nan 8.240 nan 0.000 0.436 117 G N 1.220 110.023 108.800 0.005 0.000 2.469 117 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 117 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 117 G C 1.756 176.680 174.900 0.041 0.000 1.136 117 G CA 0.980 46.070 45.100 -0.017 0.000 0.759 117 G HN 0.628 nan 8.290 nan 0.000 0.562 118 A N -0.145 122.702 122.820 0.045 0.000 2.014 118 A HA 0.316 4.636 4.320 -0.000 0.000 0.218 118 A C 2.371 180.012 177.584 0.095 0.000 1.163 118 A CA 0.835 52.920 52.037 0.079 0.000 0.652 118 A CB -0.164 18.879 19.000 0.072 0.000 0.808 118 A HN 0.368 nan 8.150 nan 0.000 0.449 119 L N -1.449 119.818 121.223 0.073 0.000 2.127 119 L HA -0.028 4.312 4.340 -0.000 0.000 0.203 119 L C 2.635 179.511 176.870 0.010 0.000 1.080 119 L CA 1.078 55.955 54.840 0.061 0.000 0.768 119 L CB -0.305 41.771 42.059 0.029 0.000 0.924 119 L HN 0.299 nan 8.230 nan 0.000 0.444 120 R N 0.284 120.781 120.500 -0.006 0.000 2.127 120 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 120 R C 1.864 178.218 176.300 0.089 0.000 1.134 120 R CA 1.611 57.718 56.100 0.013 0.000 0.975 120 R CB -0.860 29.452 30.300 0.021 0.000 0.865 120 R HN 0.153 nan 8.270 nan 0.000 0.447 121 V N 0.431 120.415 119.914 0.117 0.000 2.488 121 V HA -0.050 4.070 4.120 -0.000 0.000 0.246 121 V C 2.314 178.509 176.094 0.168 0.000 1.046 121 V CA 1.457 63.837 62.300 0.133 0.000 1.053 121 V CB -0.718 31.179 31.823 0.123 0.000 0.679 121 V HN 0.485 nan 8.190 nan 0.000 0.458 122 A N 0.487 123.417 122.820 0.183 0.000 1.865 122 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 122 A C 2.474 180.262 177.584 0.341 0.000 1.191 122 A CA 2.362 54.558 52.037 0.265 0.000 0.623 122 A CB -0.988 18.177 19.000 0.275 0.000 0.826 122 A HN 0.558 nan 8.150 nan 0.000 0.444 123 A N 0.130 123.126 122.820 0.295 0.000 1.859 123 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 123 A C 1.800 179.510 177.584 0.210 0.000 1.198 123 A CA 2.160 54.369 52.037 0.286 0.000 0.629 123 A CB -0.868 18.250 19.000 0.196 0.000 0.830 123 A HN 0.499 nan 8.150 nan 0.000 0.446 124 D N -1.316 119.186 120.400 0.170 0.000 2.144 124 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 124 D C 1.627 178.019 176.300 0.153 0.000 0.984 124 D CA 1.404 55.483 54.000 0.131 0.000 0.834 124 D CB -0.465 40.398 40.800 0.105 0.000 0.955 124 D HN 0.510 nan 8.370 nan 0.000 0.465 125 F N 1.148 121.133 119.950 0.059 0.000 2.051 125 F HA -0.173 4.354 4.527 0.000 0.000 0.296 125 F C 2.013 177.854 175.800 0.069 0.000 1.122 125 F CA 0.944 58.977 58.000 0.054 0.000 1.201 125 F CB -0.418 38.621 39.000 0.065 0.000 0.978 125 F HN -0.151 nan 8.300 nan 0.000 0.472 126 L N 1.071 122.322 121.223 0.047 0.000 1.976 126 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 126 L C 2.792 179.617 176.870 -0.076 0.000 1.071 126 L CA 2.191 56.989 54.840 -0.069 0.000 0.746 126 L CB -1.789 40.366 42.059 0.160 0.000 0.890 126 L HN 0.286 nan 8.230 nan 0.000 0.432 127 A N -0.768 122.063 122.820 0.019 0.000 1.986 127 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 127 A C 2.329 179.895 177.584 -0.029 0.000 1.171 127 A CA 2.353 54.396 52.037 0.010 0.000 0.640 127 A CB -0.510 18.517 19.000 0.046 0.000 0.811 127 A HN 0.468 nan 8.150 nan 0.000 0.451 128 K N -1.679 118.686 120.400 -0.059 0.000 2.354 128 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 128 K C 0.817 177.347 176.600 -0.116 0.000 1.045 128 K CA 0.963 57.212 56.287 -0.065 0.000 1.026 128 K CB 0.204 32.686 32.500 -0.030 0.000 0.866 128 K HN 0.371 nan 8.250 nan 0.000 0.530 129 N N -0.539 118.024 118.700 -0.229 0.000 2.143 129 N HA 0.087 4.827 4.740 -0.000 0.000 0.222 129 N C -0.659 174.710 175.510 -0.235 0.000 1.264 129 N CA 0.057 52.953 53.050 -0.256 0.000 0.897 129 N CB 1.498 39.737 38.487 -0.414 0.000 1.092 129 N HN 0.005 nan 8.380 nan 0.000 0.516 130 T N -0.501 113.926 114.554 -0.211 0.000 2.888 130 T HA 0.202 4.552 4.350 -0.000 0.000 0.288 130 T C 1.003 175.666 174.700 -0.061 0.000 1.063 130 T CA -0.413 61.607 62.100 -0.133 0.000 1.010 130 T CB 1.834 70.592 68.868 -0.182 0.000 1.214 130 T HN 0.023 nan 8.240 nan 0.000 0.533 131 S N -0.165 115.523 115.700 -0.020 0.000 2.575 131 S HA 0.162 4.632 4.470 -0.000 0.000 0.215 131 S C 0.628 175.236 174.600 0.013 0.000 0.966 131 S CA -0.345 57.855 58.200 0.001 0.000 0.911 131 S CB -0.244 62.966 63.200 0.017 0.000 0.780 131 S HN 0.398 nan 8.310 nan 0.000 0.514 132 V N 2.702 122.624 119.914 0.013 0.000 2.585 132 V HA 0.142 4.262 4.120 -0.000 0.000 0.296 132 V C 0.895 176.997 176.094 0.014 0.000 1.035 132 V CA 0.513 62.830 62.300 0.028 0.000 1.084 132 V CB 0.844 32.690 31.823 0.037 0.000 0.953 132 V HN 0.508 nan 8.190 nan 0.000 0.483 133 K N 3.925 124.333 120.400 0.013 0.000 2.443 133 K HA 0.300 4.620 4.320 -0.000 0.000 0.200 133 K C 0.222 176.800 176.600 -0.037 0.000 1.278 133 K CA -0.278 56.007 56.287 -0.004 0.000 0.925 133 K CB 0.611 33.113 32.500 0.003 0.000 1.225 133 K HN 0.439 nan 8.250 nan 0.000 0.514 134 R N 1.592 122.064 120.500 -0.046 0.000 2.711 134 R HA 0.415 4.755 4.340 -0.000 0.000 0.284 134 R C -0.565 175.619 176.300 -0.193 0.000 0.968 134 R CA -0.650 55.361 56.100 -0.149 0.000 0.924 134 R CB 1.985 32.165 30.300 -0.200 0.000 1.162 134 R HN -0.027 nan 8.270 nan 0.000 0.465 135 V N 0.757 120.464 119.914 -0.345 0.000 2.628 135 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 135 V C -1.535 174.296 176.094 -0.439 0.000 1.045 135 V CA -0.945 61.130 62.300 -0.374 0.000 0.905 135 V CB 1.779 33.178 31.823 -0.706 0.000 0.997 135 V HN 0.680 nan 8.190 nan 0.000 0.436 136 W N 5.481 126.617 121.300 -0.274 0.000 2.316 136 W HA 0.663 5.323 4.660 -0.000 0.000 0.308 136 W C 0.052 176.478 176.519 -0.155 0.000 1.106 136 W CA -0.377 56.867 57.345 -0.167 0.000 1.262 136 W CB 1.606 30.987 29.460 -0.132 0.000 1.233 136 W HN 0.743 nan 8.180 nan 0.000 0.447 137 V N 1.094 120.916 119.914 -0.153 0.000 2.919 137 V HA 0.762 4.882 4.120 -0.000 0.000 0.316 137 V C 0.298 175.931 176.094 -0.767 0.000 1.077 137 V CA -1.175 60.922 62.300 -0.339 0.000 0.977 137 V CB 1.244 32.923 31.823 -0.240 0.000 1.039 137 V HN 0.495 nan 8.190 nan 0.000 0.441 138 S N 1.879 117.029 115.700 -0.917 0.000 2.593 138 S HA 0.301 4.771 4.470 -0.000 0.000 0.269 138 S C -0.039 174.357 174.600 -0.340 0.000 1.334 138 S CA -0.470 57.153 58.200 -0.962 0.000 1.015 138 S CB 0.523 63.338 63.200 -0.642 0.000 0.912 138 S HN 1.086 nan 8.310 nan 0.000 0.541 139 N N 2.186 120.787 118.700 -0.165 0.000 2.524 139 N HA 0.378 5.118 4.740 -0.000 0.000 0.261 139 N C -3.018 172.582 175.510 0.149 0.000 0.998 139 N CA -1.681 51.378 53.050 0.015 0.000 0.915 139 N CB 1.582 40.089 38.487 0.034 0.000 1.187 139 N HN 0.442 nan 8.380 nan 0.000 0.507 140 P HA 0.336 nan 4.420 nan 0.000 0.280 140 P C -0.738 176.627 177.300 0.108 0.000 1.272 140 P CA -0.360 62.814 63.100 0.123 0.000 0.819 140 P CB 1.774 33.578 31.700 0.174 0.000 1.122 141 S N -1.086 114.672 115.700 0.096 0.000 2.705 141 S HA 0.473 4.943 4.470 -0.000 0.000 0.280 141 S C -1.807 172.927 174.600 0.224 0.000 1.174 141 S CA -0.694 57.591 58.200 0.142 0.000 0.823 141 S CB 0.130 63.450 63.200 0.200 0.000 1.162 141 S HN 0.452 nan 8.310 nan 0.000 0.487 142 W N 3.734 125.107 121.300 0.122 0.000 2.489 142 W HA 0.332 4.992 4.660 0.000 0.000 0.327 142 W C -2.306 174.209 176.519 -0.007 0.000 1.436 142 W CA -1.537 55.800 57.345 -0.013 0.000 1.315 142 W CB 0.154 29.535 29.460 -0.132 0.000 1.373 142 W HN 0.527 nan 8.180 nan 0.000 0.557 143 P HA -0.256 nan 4.420 nan 0.000 0.218 143 P C 1.250 178.258 177.300 -0.486 0.000 1.148 143 P CA 1.904 64.851 63.100 -0.255 0.000 0.822 143 P CB 0.231 31.814 31.700 -0.195 0.000 0.784 144 N N -1.583 116.459 118.700 -1.096 0.000 2.550 144 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 144 N C 1.464 176.491 175.510 -0.806 0.000 1.110 144 N CA 0.647 53.063 53.050 -1.056 0.000 0.912 144 N CB -0.601 37.048 38.487 -1.397 0.000 0.968 144 N HN 0.266 nan 8.380 nan 0.000 0.448 145 H N -0.212 118.517 119.070 -0.569 0.000 2.319 145 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 145 H C 1.945 177.254 175.328 -0.032 0.000 1.092 145 H CA 1.431 57.405 56.048 -0.125 0.000 1.302 145 H CB 0.148 30.028 29.762 0.197 0.000 1.373 145 H HN 0.118 nan 8.280 nan 0.000 0.497 146 K N 0.691 121.146 120.400 0.092 0.000 2.103 146 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 146 K C 2.081 178.687 176.600 0.010 0.000 1.048 146 K CA 1.746 58.077 56.287 0.074 0.000 0.930 146 K CB 0.006 32.504 32.500 -0.003 0.000 0.716 146 K HN 0.230 nan 8.250 nan 0.000 0.444 147 S N 0.438 116.080 115.700 -0.097 0.000 2.371 147 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 147 S C 2.093 176.621 174.600 -0.121 0.000 1.029 147 S CA 1.050 59.183 58.200 -0.111 0.000 0.978 147 S CB -0.165 62.940 63.200 -0.159 0.000 0.833 147 S HN 0.087 nan 8.310 nan 0.000 0.466 148 V N 1.588 121.371 119.914 -0.217 0.000 2.237 148 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 148 V C 2.044 177.996 176.094 -0.236 0.000 1.046 148 V CA 1.809 63.943 62.300 -0.278 0.000 1.007 148 V CB -0.942 30.617 31.823 -0.441 0.000 0.638 148 V HN 0.365 nan 8.190 nan 0.000 0.445 149 F N 0.938 120.899 119.950 0.018 0.000 2.171 149 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 149 F C 2.238 178.030 175.800 -0.014 0.000 1.090 149 F CA 1.707 59.712 58.000 0.008 0.000 1.293 149 F CB -1.204 37.791 39.000 -0.008 0.000 1.013 149 F HN 0.223 nan 8.300 nan 0.000 0.486 150 N N -0.342 118.437 118.700 0.132 0.000 2.188 150 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 150 N C 1.966 177.497 175.510 0.035 0.000 1.018 150 N CA 1.166 54.252 53.050 0.060 0.000 0.858 150 N CB -0.193 38.304 38.487 0.017 0.000 0.989 150 N HN 0.248 nan 8.380 nan 0.000 0.426 151 S N 0.571 116.279 115.700 0.013 0.000 2.442 151 S HA -0.040 4.430 4.470 -0.000 0.000 0.236 151 S C 1.652 176.266 174.600 0.024 0.000 1.007 151 S CA 0.823 59.025 58.200 0.005 0.000 0.965 151 S CB -0.138 63.051 63.200 -0.018 0.000 0.773 151 S HN 0.298 nan 8.310 nan 0.000 0.504 152 A N 0.528 123.378 122.820 0.051 0.000 2.359 152 A HA 0.614 4.934 4.320 -0.000 0.000 0.240 152 A C 1.648 179.268 177.584 0.061 0.000 1.306 152 A CA 0.264 52.342 52.037 0.067 0.000 0.898 152 A CB -1.374 17.694 19.000 0.112 0.000 0.956 152 A HN 1.426 nan 8.150 nan 0.000 0.497 153 G N -1.043 107.783 108.800 0.043 0.000 2.189 153 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.267 153 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.267 153 G C 0.085 175.001 174.900 0.028 0.000 0.975 153 G CA 0.635 45.752 45.100 0.028 0.000 0.644 153 G HN 0.554 nan 8.290 nan 0.000 0.537 154 L N 0.594 121.848 121.223 0.052 0.000 2.289 154 L HA 0.590 4.930 4.340 -0.000 0.000 0.285 154 L C 0.661 177.531 176.870 0.001 0.000 1.049 154 L CA -0.682 54.175 54.840 0.027 0.000 0.804 154 L CB 1.397 43.487 42.059 0.052 0.000 1.195 154 L HN 0.154 nan 8.230 nan 0.000 0.428 155 E N 1.428 121.597 120.200 -0.053 0.000 2.319 155 E HA 0.451 4.801 4.350 -0.000 0.000 0.268 155 E C -1.119 175.383 176.600 -0.162 0.000 1.050 155 E CA -0.594 55.755 56.400 -0.085 0.000 0.878 155 E CB 1.842 31.486 29.700 -0.093 0.000 1.066 155 E HN 0.283 nan 8.360 nan 0.000 0.406 156 V N 3.757 123.570 119.914 -0.169 0.000 2.547 156 V HA 0.442 4.562 4.120 -0.000 0.000 0.299 156 V C 0.188 176.079 176.094 -0.339 0.000 1.040 156 V CA -0.687 61.462 62.300 -0.252 0.000 0.913 156 V CB 1.580 33.327 31.823 -0.128 0.000 0.992 156 V HN 0.612 nan 8.190 nan 0.000 0.449 157 R N 2.207 122.383 120.500 -0.540 0.000 2.902 157 R HA 0.720 5.060 4.340 -0.000 0.000 0.258 157 R C -1.022 175.011 176.300 -0.445 0.000 1.071 157 R CA -0.842 54.834 56.100 -0.706 0.000 1.024 157 R CB 2.477 31.797 30.300 -1.634 0.000 1.184 157 R HN 0.731 nan 8.270 nan 0.000 0.492 158 E N 0.725 120.780 120.200 -0.241 0.000 2.272 158 E HA 0.269 4.619 4.350 -0.000 0.000 0.269 158 E C -1.486 175.263 176.600 0.248 0.000 0.877 158 E CA -0.675 55.701 56.400 -0.040 0.000 0.755 158 E CB 1.952 31.615 29.700 -0.062 0.000 1.192 158 E HN 0.404 nan 8.360 nan 0.000 0.422 159 Y N 0.551 120.977 120.300 0.210 0.000 2.377 159 Y HA 0.768 5.318 4.550 -0.000 0.000 0.339 159 Y C -0.047 175.939 175.900 0.142 0.000 1.011 159 Y CA -1.562 56.640 58.100 0.171 0.000 1.093 159 Y CB 0.700 39.198 38.460 0.064 0.000 1.201 159 Y HN 0.502 nan 8.280 nan 0.000 0.455 160 A N 2.762 125.762 122.820 0.300 0.000 2.507 160 A HA 0.234 4.554 4.320 -0.000 0.000 0.235 160 A C -0.483 177.327 177.584 0.377 0.000 1.070 160 A CA 0.676 52.855 52.037 0.237 0.000 0.768 160 A CB -0.170 18.918 19.000 0.146 0.000 1.011 160 A HN 1.085 nan 8.150 nan 0.000 0.502 161 Y N -0.716 119.666 120.300 0.138 0.000 2.840 161 Y HA 0.155 4.705 4.550 -0.000 0.000 0.252 161 Y C 1.201 177.191 175.900 0.150 0.000 1.150 161 Y CA 0.917 59.100 58.100 0.139 0.000 1.193 161 Y CB -0.020 38.471 38.460 0.051 0.000 1.386 161 Y HN 0.716 nan 8.280 nan 0.000 0.483 162 Y N -0.095 120.261 120.300 0.093 0.000 2.769 162 Y HA 0.242 4.792 4.550 0.000 0.000 0.266 162 Y C 1.146 177.057 175.900 0.018 0.000 1.091 162 Y CA 1.220 59.338 58.100 0.030 0.000 1.272 162 Y CB 0.244 38.791 38.460 0.144 0.000 1.469 162 Y HN 0.168 nan 8.280 nan 0.000 0.475 163 D N -0.057 120.379 120.400 0.060 0.000 4.486 163 D HA -0.342 4.298 4.640 -0.000 0.000 0.217 163 D C 0.876 177.027 176.300 -0.249 0.000 0.900 163 D CA 3.051 57.021 54.000 -0.050 0.000 2.015 163 D CB -1.527 39.212 40.800 -0.103 0.000 1.125 163 D HN 0.644 nan 8.370 nan 0.000 0.408 164 A N -1.850 120.602 122.820 -0.613 0.000 3.218 164 A HA 0.332 4.652 4.320 -0.000 0.000 0.123 164 A C 0.758 177.887 177.584 -0.758 0.000 1.380 164 A CA 1.055 52.563 52.037 -0.882 0.000 1.781 164 A CB -0.735 18.025 19.000 -0.400 0.000 1.684 164 A HN 0.256 nan 8.150 nan 0.000 0.736 165 E N -0.309 119.572 120.200 -0.532 0.000 3.549 165 E HA -0.417 3.933 4.350 -0.000 0.000 0.447 165 E C 1.066 177.268 176.600 -0.663 0.000 1.471 165 E CA 2.208 58.305 56.400 -0.505 0.000 1.397 165 E CB -0.824 28.688 29.700 -0.314 0.000 1.307 165 E HN 0.587 nan 8.360 nan 0.000 0.346 166 N N 0.217 118.653 118.700 -0.439 0.000 2.585 166 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 166 N C -0.366 175.008 175.510 -0.227 0.000 1.102 166 N CA 1.173 54.045 53.050 -0.296 0.000 0.920 166 N CB -0.053 38.336 38.487 -0.164 0.000 0.963 166 N HN 0.313 nan 8.380 nan 0.000 0.447 167 H N -2.128 116.767 119.070 -0.290 0.000 2.839 167 H HA -0.169 4.387 4.556 0.000 0.000 0.298 167 H C 0.102 175.431 175.328 0.002 0.000 1.224 167 H CA 1.296 57.197 56.048 -0.244 0.000 1.144 167 H CB -1.962 27.433 29.762 -0.612 0.000 1.372 167 H HN 0.214 nan 8.280 nan 0.000 0.408 168 T N -0.856 113.719 114.554 0.035 0.000 2.669 168 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 168 T C -0.246 174.459 174.700 0.009 0.000 1.019 168 T CA -0.734 61.404 62.100 0.063 0.000 1.039 168 T CB 1.871 70.748 68.868 0.015 0.000 1.374 168 T HN 0.197 nan 8.240 nan 0.000 0.523 169 L N 2.292 123.471 121.223 -0.073 0.000 2.319 169 L HA 0.351 4.691 4.340 -0.000 0.000 0.280 169 L C -0.445 176.361 176.870 -0.107 0.000 1.099 169 L CA -0.199 54.510 54.840 -0.219 0.000 0.828 169 L CB 0.804 42.704 42.059 -0.265 0.000 1.150 169 L HN 0.660 nan 8.230 nan 0.000 0.442 170 D N 4.234 124.569 120.400 -0.109 0.000 2.563 170 D HA -0.012 4.628 4.640 -0.000 0.000 0.222 170 D C 0.860 177.183 176.300 0.039 0.000 1.145 170 D CA -0.102 53.877 54.000 -0.036 0.000 1.001 170 D CB 0.188 40.957 40.800 -0.053 0.000 1.049 170 D HN 0.425 nan 8.370 nan 0.000 0.515 171 F N 2.002 121.893 119.950 -0.097 0.000 2.065 171 F HA -0.230 4.297 4.527 0.000 0.000 0.298 171 F C 1.783 177.571 175.800 -0.020 0.000 1.112 171 F CA 1.520 59.481 58.000 -0.065 0.000 1.212 171 F CB 0.150 39.115 39.000 -0.058 0.000 0.975 171 F HN 0.287 nan 8.300 nan 0.000 0.476 172 D N 0.108 120.521 120.400 0.021 0.000 2.104 172 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 172 D C 2.326 178.587 176.300 -0.065 0.000 0.994 172 D CA 1.604 55.576 54.000 -0.047 0.000 0.830 172 D CB -0.743 40.064 40.800 0.012 0.000 0.959 172 D HN 0.374 nan 8.370 nan 0.000 0.452 173 A N 1.151 123.952 122.820 -0.032 0.000 1.972 173 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 173 A C 2.209 179.787 177.584 -0.009 0.000 1.169 173 A CA 1.127 53.156 52.037 -0.014 0.000 0.635 173 A CB -0.560 18.446 19.000 0.010 0.000 0.810 173 A HN 0.288 nan 8.150 nan 0.000 0.446 174 L N -0.729 120.475 121.223 -0.031 0.000 2.093 174 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 174 L C 2.028 178.832 176.870 -0.110 0.000 1.085 174 L CA 1.686 56.534 54.840 0.014 0.000 0.755 174 L CB -0.510 41.581 42.059 0.053 0.000 0.904 174 L HN 0.360 nan 8.230 nan 0.000 0.435 175 I N 0.230 120.678 120.570 -0.204 0.000 2.277 175 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 175 I C 2.039 178.101 176.117 -0.091 0.000 1.094 175 I CA 1.498 62.696 61.300 -0.170 0.000 1.393 175 I CB -0.459 37.393 38.000 -0.246 0.000 1.078 175 I HN 0.399 nan 8.210 nan 0.000 0.417 176 N N 0.516 119.173 118.700 -0.072 0.000 2.272 176 N HA -0.183 4.557 4.740 -0.000 0.000 0.185 176 N C 1.776 177.266 175.510 -0.033 0.000 1.014 176 N CA 1.512 54.539 53.050 -0.038 0.000 0.870 176 N CB -0.062 38.412 38.487 -0.022 0.000 0.975 176 N HN 0.382 nan 8.380 nan 0.000 0.433 177 S N 0.265 115.944 115.700 -0.035 0.000 2.458 177 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 177 S C 1.754 176.254 174.600 -0.167 0.000 1.019 177 S CA 0.014 58.203 58.200 -0.017 0.000 0.937 177 S CB -0.195 63.053 63.200 0.080 0.000 0.788 177 S HN 0.201 nan 8.310 nan 0.000 0.511 178 L N 1.925 122.999 121.223 -0.248 0.000 2.291 178 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 178 L C 2.237 178.894 176.870 -0.355 0.000 1.120 178 L CA 0.660 55.180 54.840 -0.533 0.000 0.799 178 L CB -0.591 41.153 42.059 -0.525 0.000 0.925 178 L HN 0.470 nan 8.230 nan 0.000 0.446 179 N N -0.065 118.570 118.700 -0.108 0.000 2.364 179 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 179 N C 1.044 176.515 175.510 -0.064 0.000 1.022 179 N CA 0.698 53.741 53.050 -0.012 0.000 0.883 179 N CB 0.137 38.624 38.487 0.000 0.000 0.965 179 N HN 0.316 nan 8.380 nan 0.000 0.438 180 E N 0.637 120.749 120.200 -0.146 0.000 2.515 180 E HA 0.020 4.370 4.350 -0.000 0.000 0.201 180 E C 0.242 176.787 176.600 -0.091 0.000 1.071 180 E CA -0.002 56.362 56.400 -0.060 0.000 0.880 180 E CB -0.081 29.662 29.700 0.071 0.000 0.828 180 E HN 0.270 nan 8.360 nan 0.000 0.540 181 A N 1.185 123.766 122.820 -0.397 0.000 2.327 181 A HA 0.258 4.578 4.320 -0.000 0.000 0.283 181 A C 0.597 178.225 177.584 0.074 0.000 1.127 181 A CA -0.519 51.329 52.037 -0.315 0.000 0.810 181 A CB 0.885 19.234 19.000 -1.085 0.000 1.066 181 A HN -0.113 nan 8.150 nan 0.000 0.492 182 Q N 0.375 120.282 119.800 0.178 0.000 2.189 182 Q HA 0.457 4.797 4.340 -0.000 0.000 0.193 182 Q C 1.419 177.570 176.000 0.253 0.000 1.034 182 Q CA 0.322 56.238 55.803 0.188 0.000 1.062 182 Q CB 0.998 29.828 28.738 0.152 0.000 1.118 182 Q HN 0.820 nan 8.270 nan 0.000 0.569 183 A N -0.201 122.732 122.820 0.188 0.000 2.119 183 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 183 A C 1.173 178.870 177.584 0.189 0.000 1.153 183 A CA 1.388 53.537 52.037 0.186 0.000 0.692 183 A CB -0.275 18.783 19.000 0.097 0.000 0.799 183 A HN 0.599 nan 8.150 nan 0.000 0.458 184 G N -0.096 108.801 108.800 0.162 0.000 4.294 184 G HA2 0.426 4.386 3.960 -0.000 0.000 0.301 184 G HA3 0.426 4.386 3.960 -0.000 0.000 0.301 184 G C -0.973 174.021 174.900 0.157 0.000 1.321 184 G CA -0.235 44.952 45.100 0.146 0.000 1.190 184 G HN 0.159 nan 8.290 nan 0.000 0.600 185 D N 0.334 120.861 120.400 0.211 0.000 2.192 185 D HA 0.416 5.056 4.640 -0.000 0.000 0.246 185 D C 0.015 176.427 176.300 0.186 0.000 1.042 185 D CA -0.210 53.913 54.000 0.204 0.000 0.847 185 D CB 2.601 43.563 40.800 0.271 0.000 1.186 185 D HN -0.090 nan 8.370 nan 0.000 0.461 186 V N 1.983 121.969 119.914 0.120 0.000 2.567 186 V HA 0.348 4.468 4.120 -0.000 0.000 0.289 186 V C 0.229 176.338 176.094 0.025 0.000 1.049 186 V CA -0.576 61.772 62.300 0.080 0.000 0.969 186 V CB 1.800 33.627 31.823 0.006 0.000 0.995 186 V HN 0.245 nan 8.190 nan 0.000 0.471 187 V N 5.436 125.332 119.914 -0.031 0.000 2.444 187 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 187 V C -0.418 175.500 176.094 -0.294 0.000 1.022 187 V CA -0.601 61.562 62.300 -0.228 0.000 0.850 187 V CB 1.672 33.169 31.823 -0.543 0.000 0.992 187 V HN 0.676 nan 8.190 nan 0.000 0.426 188 L N 6.424 127.470 121.223 -0.295 0.000 2.278 188 L HA 0.553 4.893 4.340 -0.000 0.000 0.287 188 L C -0.892 175.739 176.870 -0.398 0.000 1.072 188 L CA 0.530 55.205 54.840 -0.275 0.000 0.819 188 L CB 0.075 41.983 42.059 -0.251 0.000 1.176 188 L HN 0.416 nan 8.230 nan 0.000 0.435 189 F N 3.536 123.312 119.950 -0.289 0.000 2.420 189 F HA 0.346 4.873 4.527 -0.000 0.000 0.342 189 F C 0.291 175.934 175.800 -0.262 0.000 1.113 189 F CA -0.463 57.325 58.000 -0.354 0.000 1.059 189 F CB 0.710 39.107 39.000 -1.005 0.000 1.128 189 F HN 0.451 nan 8.300 nan 0.000 0.475 190 H N 1.852 121.017 119.070 0.158 0.000 3.017 190 H HA 0.202 4.758 4.556 -0.000 0.000 0.276 190 H C 1.214 176.773 175.328 0.384 0.000 1.062 190 H CA 0.339 56.517 56.048 0.215 0.000 1.486 190 H CB 0.772 30.609 29.762 0.126 0.000 1.507 190 H HN 0.830 nan 8.280 nan 0.000 0.508 191 G N 2.275 111.303 108.800 0.381 0.000 2.404 191 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 191 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 191 G C 0.323 175.396 174.900 0.289 0.000 1.174 191 G CA 0.401 45.572 45.100 0.119 0.000 0.780 191 G HN 0.585 nan 8.290 nan 0.000 0.537 192 C N 0.989 120.605 119.300 0.526 0.000 2.329 192 C HA 0.552 5.012 4.460 -0.000 0.000 0.329 192 C C 0.867 176.161 174.990 0.507 0.000 1.275 192 C CA -1.390 57.988 59.018 0.599 0.000 1.726 192 C CB -0.570 27.625 27.740 0.759 0.000 2.291 192 C HN 0.492 nan 8.230 nan 0.000 0.514 193 C N 5.925 125.477 119.300 0.420 0.000 2.523 193 C HA 0.022 4.482 4.460 -0.000 0.000 0.406 193 C C 0.984 176.137 174.990 0.271 0.000 1.449 193 C CA 0.148 59.386 59.018 0.366 0.000 1.588 193 C CB -1.419 26.502 27.740 0.301 0.000 2.514 193 C HN 0.913 nan 8.230 nan 0.000 0.606 194 H N 2.964 122.130 119.070 0.162 0.000 3.010 194 H HA -0.197 4.359 4.556 -0.000 0.000 0.257 194 H C 0.306 175.566 175.328 -0.114 0.000 0.791 194 H CA 1.143 57.128 56.048 -0.105 0.000 1.444 194 H CB 0.188 29.880 29.762 -0.116 0.000 1.227 194 H HN 0.740 nan 8.280 nan 0.000 0.526 195 N N 6.995 125.499 118.700 -0.327 0.000 2.469 195 N HA 0.169 4.909 4.740 -0.000 0.000 0.253 195 N C -2.099 173.282 175.510 -0.216 0.000 0.970 195 N CA -2.081 50.898 53.050 -0.119 0.000 0.940 195 N CB 1.355 39.867 38.487 0.042 0.000 1.128 195 N HN 0.350 nan 8.380 nan 0.000 0.503 196 P HA 0.148 nan 4.420 nan 0.000 0.282 196 P C 0.670 177.742 177.300 -0.379 0.000 1.327 196 P CA 0.245 63.140 63.100 -0.342 0.000 0.949 196 P CB 0.369 31.763 31.700 -0.510 0.000 1.445 197 T N -4.944 109.455 114.554 -0.258 0.000 3.067 197 T HA 0.250 4.600 4.350 -0.000 0.000 0.257 197 T C 1.699 176.380 174.700 -0.031 0.000 1.105 197 T CA 0.959 62.878 62.100 -0.301 0.000 1.104 197 T CB -1.138 67.519 68.868 -0.352 0.000 0.925 197 T HN 0.145 nan 8.240 nan 0.000 0.498 198 G N 1.711 110.549 108.800 0.064 0.000 2.175 198 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 198 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 198 G C 0.065 175.065 174.900 0.166 0.000 0.979 198 G CA 0.399 45.564 45.100 0.109 0.000 0.663 198 G HN 0.708 nan 8.290 nan 0.000 0.533 199 I N 2.144 122.830 120.570 0.192 0.000 2.342 199 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 199 I C 0.700 176.983 176.117 0.277 0.000 1.010 199 I CA -0.645 60.773 61.300 0.196 0.000 1.308 199 I CB 0.741 38.821 38.000 0.134 0.000 1.400 199 I HN 0.363 nan 8.210 nan 0.000 0.488 200 D N 7.270 127.790 120.400 0.201 0.000 2.362 200 D HA 0.174 4.814 4.640 -0.000 0.000 0.238 200 D C -2.613 173.707 176.300 0.034 0.000 1.212 200 D CA -1.009 53.098 54.000 0.179 0.000 0.902 200 D CB 0.022 40.902 40.800 0.132 0.000 1.180 200 D HN 0.212 nan 8.370 nan 0.000 0.445 201 P HA 0.172 nan 4.420 nan 0.000 0.284 201 P C -0.351 176.795 177.300 -0.257 0.000 1.253 201 P CA -0.510 62.297 63.100 -0.487 0.000 0.800 201 P CB 1.141 32.093 31.700 -1.247 0.000 0.961 202 T N 0.712 115.157 114.554 -0.181 0.000 2.856 202 T HA 0.007 4.357 4.350 -0.000 0.000 0.306 202 T C 1.253 176.008 174.700 0.091 0.000 1.062 202 T CA -0.611 61.473 62.100 -0.025 0.000 1.083 202 T CB 0.247 69.074 68.868 -0.069 0.000 0.984 202 T HN 0.235 nan 8.240 nan 0.000 0.542 203 L N 0.204 121.562 121.223 0.224 0.000 2.189 203 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 203 L C 2.154 179.146 176.870 0.204 0.000 1.097 203 L CA 2.175 57.196 54.840 0.303 0.000 0.764 203 L CB -1.168 41.006 42.059 0.192 0.000 0.900 203 L HN 1.019 nan 8.230 nan 0.000 0.436 204 E N -0.912 119.337 120.200 0.082 0.000 2.216 204 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 204 E C 2.092 178.698 176.600 0.010 0.000 0.988 204 E CA 0.534 56.957 56.400 0.039 0.000 0.834 204 E CB 0.181 29.874 29.700 -0.011 0.000 0.772 204 E HN 0.638 nan 8.360 nan 0.000 0.479 205 Q N -0.928 118.821 119.800 -0.087 0.000 2.163 205 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 205 Q C 1.628 177.730 176.000 0.169 0.000 0.954 205 Q CA 1.056 56.766 55.803 -0.156 0.000 0.851 205 Q CB -0.100 28.259 28.738 -0.632 0.000 0.928 205 Q HN 0.397 nan 8.270 nan 0.000 0.459 206 W N 1.620 123.024 121.300 0.174 0.000 2.342 206 W HA -0.208 4.452 4.660 0.000 0.000 0.297 206 W C 2.271 178.931 176.519 0.236 0.000 1.213 206 W CA 0.843 58.351 57.345 0.271 0.000 1.251 206 W CB 0.082 29.682 29.460 0.234 0.000 1.136 206 W HN 0.239 nan 8.180 nan 0.000 0.526 207 Q N -0.901 119.117 119.800 0.364 0.000 2.119 207 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 207 Q C 2.017 178.096 176.000 0.131 0.000 0.972 207 Q CA 1.841 57.759 55.803 0.192 0.000 0.847 207 Q CB -0.510 28.308 28.738 0.134 0.000 0.903 207 Q HN 0.179 nan 8.270 nan 0.000 0.433 208 T N 1.099 115.756 114.554 0.172 0.000 2.915 208 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 208 T C 1.701 176.503 174.700 0.170 0.000 1.071 208 T CA 0.736 62.941 62.100 0.174 0.000 1.132 208 T CB 0.030 69.056 68.868 0.262 0.000 0.878 208 T HN 0.170 nan 8.240 nan 0.000 0.479 209 L N 0.241 121.604 121.223 0.233 0.000 2.307 209 L HA 0.210 4.550 4.340 -0.000 0.000 0.211 209 L C 2.908 179.727 176.870 -0.084 0.000 1.099 209 L CA 0.483 55.442 54.840 0.199 0.000 0.816 209 L CB -0.459 41.818 42.059 0.364 0.000 0.952 209 L HN 0.195 nan 8.230 nan 0.000 0.455 210 A N -0.591 122.006 122.820 -0.372 0.000 1.898 210 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 210 A C 2.265 179.639 177.584 -0.350 0.000 1.181 210 A CA 1.190 52.694 52.037 -0.889 0.000 0.620 210 A CB -0.364 18.254 19.000 -0.638 0.000 0.819 210 A HN 0.292 nan 8.150 nan 0.000 0.442 211 Q N -0.319 119.362 119.800 -0.198 0.000 2.084 211 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 211 Q C 2.113 177.991 176.000 -0.204 0.000 0.978 211 Q CA 1.248 56.951 55.803 -0.166 0.000 0.844 211 Q CB -0.414 28.264 28.738 -0.100 0.000 0.898 211 Q HN 0.715 nan 8.270 nan 0.000 0.426 212 L N 0.210 121.314 121.223 -0.199 0.000 2.012 212 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 212 L C 2.570 179.071 176.870 -0.615 0.000 1.073 212 L CA 1.767 56.421 54.840 -0.309 0.000 0.748 212 L CB -0.473 41.472 42.059 -0.190 0.000 0.891 212 L HN 0.259 nan 8.230 nan 0.000 0.431 213 S N -1.076 114.323 115.700 -0.501 0.000 2.399 213 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 213 S C 1.830 176.271 174.600 -0.265 0.000 1.022 213 S CA 1.351 59.281 58.200 -0.449 0.000 0.983 213 S CB -0.238 63.103 63.200 0.236 0.000 0.803 213 S HN 0.246 nan 8.310 nan 0.000 0.480 214 V N 1.621 121.387 119.914 -0.247 0.000 2.626 214 V HA -0.023 4.097 4.120 -0.000 0.000 0.252 214 V C 2.332 178.272 176.094 -0.257 0.000 1.067 214 V CA 1.876 63.994 62.300 -0.304 0.000 1.081 214 V CB -0.596 31.012 31.823 -0.359 0.000 0.686 214 V HN 0.578 nan 8.190 nan 0.000 0.468 215 E N -0.681 119.342 120.200 -0.294 0.000 2.447 215 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 215 E C 1.734 178.166 176.600 -0.280 0.000 1.028 215 E CA 0.163 56.414 56.400 -0.250 0.000 0.876 215 E CB 0.229 29.799 29.700 -0.217 0.000 0.885 215 E HN 0.542 nan 8.360 nan 0.000 0.500 216 K N -0.705 119.426 120.400 -0.448 0.000 2.399 216 K HA 0.133 4.453 4.320 -0.000 0.000 0.196 216 K C 0.938 177.342 176.600 -0.327 0.000 1.103 216 K CA 0.582 56.593 56.287 -0.459 0.000 0.986 216 K CB 1.441 33.431 32.500 -0.851 0.000 0.952 216 K HN 0.146 nan 8.250 nan 0.000 0.541 217 G N 1.470 110.082 108.800 -0.313 0.000 2.134 217 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.209 217 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.209 217 G C -0.318 174.646 174.900 0.107 0.000 0.993 217 G CA -0.462 44.598 45.100 -0.067 0.000 0.669 217 G HN 0.050 nan 8.290 nan 0.000 0.519 218 W N -0.146 121.214 121.300 0.100 0.000 2.112 218 W HA 0.638 5.298 4.660 -0.000 0.000 0.349 218 W C 0.633 177.269 176.519 0.195 0.000 1.289 218 W CA -1.069 56.351 57.345 0.125 0.000 1.256 218 W CB 0.224 29.755 29.460 0.118 0.000 1.148 218 W HN 0.104 nan 8.180 nan 0.000 0.590 219 L N 4.953 126.429 121.223 0.421 0.000 2.298 219 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 219 L C -2.462 174.612 176.870 0.340 0.000 1.013 219 L CA -1.922 53.124 54.840 0.344 0.000 0.824 219 L CB 1.550 43.768 42.059 0.264 0.000 1.221 219 L HN 0.026 nan 8.230 nan 0.000 0.418 220 P HA 0.285 nan 4.420 nan 0.000 0.279 220 P C -1.036 176.453 177.300 0.315 0.000 1.239 220 P CA -0.243 63.102 63.100 0.407 0.000 0.789 220 P CB 1.079 33.111 31.700 0.553 0.000 0.933 221 L N 4.089 125.449 121.223 0.228 0.000 2.372 221 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 221 L C -1.174 175.787 176.870 0.152 0.000 0.989 221 L CA -0.768 54.196 54.840 0.207 0.000 0.841 221 L CB 0.354 42.502 42.059 0.150 0.000 1.225 221 L HN 0.223 nan 8.230 nan 0.000 0.414 222 F N 2.817 122.818 119.950 0.086 0.000 2.404 222 F HA 0.281 4.808 4.527 0.000 0.000 0.345 222 F C 0.502 176.333 175.800 0.050 0.000 1.110 222 F CA -0.184 57.831 58.000 0.025 0.000 1.130 222 F CB 1.127 40.036 39.000 -0.152 0.000 1.129 222 F HN 0.371 nan 8.300 nan 0.000 0.500 223 D N 4.045 124.533 120.400 0.147 0.000 2.280 223 D HA 0.180 4.820 4.640 -0.000 0.000 0.236 223 D C -1.540 174.888 176.300 0.214 0.000 1.082 223 D CA -0.115 53.955 54.000 0.118 0.000 0.834 223 D CB 0.629 41.428 40.800 -0.002 0.000 1.100 223 D HN 0.187 nan 8.370 nan 0.000 0.486 224 F N 3.477 123.424 119.950 -0.005 0.000 2.646 224 F HA 0.506 5.033 4.527 0.000 0.000 0.364 224 F C 0.032 175.754 175.800 -0.131 0.000 1.137 224 F CA -1.246 56.749 58.000 -0.008 0.000 1.085 224 F CB 1.102 40.085 39.000 -0.028 0.000 1.331 224 F HN 0.445 nan 8.300 nan 0.000 0.472 225 A N 3.982 126.779 122.820 -0.039 0.000 2.211 225 A HA 0.195 4.515 4.320 -0.000 0.000 0.208 225 A C -0.133 177.124 177.584 -0.546 0.000 1.250 225 A CA 0.318 52.095 52.037 -0.433 0.000 0.935 225 A CB -0.052 18.512 19.000 -0.728 0.000 0.982 225 A HN 0.516 nan 8.150 nan 0.000 0.490 226 Y N 0.628 120.937 120.300 0.015 0.000 2.734 226 Y HA 0.336 4.886 4.550 -0.000 0.000 0.278 226 Y C 0.628 176.665 175.900 0.228 0.000 1.108 226 Y CA -0.691 57.476 58.100 0.111 0.000 1.211 226 Y CB -0.073 38.380 38.460 -0.011 0.000 1.182 226 Y HN 0.377 nan 8.280 nan 0.000 0.547 227 Q N 0.933 120.695 119.800 -0.064 0.000 2.255 227 Q HA 0.319 4.659 4.340 -0.000 0.000 0.280 227 Q C 1.142 177.132 176.000 -0.018 0.000 1.068 227 Q CA 1.463 57.130 55.803 -0.227 0.000 0.911 227 Q CB 0.228 28.474 28.738 -0.820 0.000 1.157 227 Q HN 0.801 nan 8.270 nan 0.000 0.380 228 G N 3.280 112.083 108.800 0.006 0.000 2.201 228 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.212 228 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.212 228 G C 0.137 174.928 174.900 -0.182 0.000 0.994 228 G CA 0.043 45.048 45.100 -0.157 0.000 0.644 228 G HN 0.658 nan 8.290 nan 0.000 0.508 229 F N 1.212 121.174 119.950 0.021 0.000 2.727 229 F HA 0.625 5.152 4.527 0.000 0.000 0.302 229 F C 2.240 178.056 175.800 0.027 0.000 1.097 229 F CA 1.046 59.054 58.000 0.014 0.000 1.330 229 F CB 0.449 39.476 39.000 0.045 0.000 1.084 229 F HN 0.378 nan 8.300 nan 0.000 0.578 230 A N 0.432 123.388 122.820 0.226 0.000 2.265 230 A HA 0.250 4.570 4.320 -0.000 0.000 0.226 230 A C 1.875 179.524 177.584 0.109 0.000 1.937 230 A CA 0.329 52.469 52.037 0.172 0.000 0.771 230 A CB -0.089 19.035 19.000 0.206 0.000 1.421 230 A HN 0.123 nan 8.150 nan 0.000 0.570 231 R N -1.094 119.464 120.500 0.096 0.000 2.195 231 R HA 0.454 4.794 4.340 -0.000 0.000 0.197 231 R C 0.638 176.943 176.300 0.008 0.000 0.990 231 R CA 0.763 56.894 56.100 0.052 0.000 1.048 231 R CB 0.422 30.762 30.300 0.065 0.000 0.997 231 R HN 0.775 nan 8.270 nan 0.000 0.502 232 G N -1.544 107.260 108.800 0.007 0.000 2.340 232 G HA2 0.134 4.094 3.960 -0.000 0.000 0.298 232 G HA3 0.134 4.094 3.960 -0.000 0.000 0.298 232 G C 0.006 174.895 174.900 -0.019 0.000 1.498 232 G CA -0.882 44.191 45.100 -0.046 0.000 0.847 232 G HN 0.018 nan 8.290 nan 0.000 0.594 233 L N -0.061 121.125 121.223 -0.060 0.000 2.034 233 L HA -0.200 4.140 4.340 -0.000 0.000 0.217 233 L C 2.775 179.663 176.870 0.031 0.000 1.077 233 L CA 2.367 57.196 54.840 -0.020 0.000 0.769 233 L CB -0.336 41.709 42.059 -0.022 0.000 0.890 233 L HN 0.745 nan 8.230 nan 0.000 0.435 234 E N -0.664 119.548 120.200 0.021 0.000 2.051 234 E HA -0.174 4.176 4.350 -0.000 0.000 0.189 234 E C 2.190 178.819 176.600 0.049 0.000 0.979 234 E CA 0.610 57.031 56.400 0.034 0.000 0.803 234 E CB -0.198 29.513 29.700 0.018 0.000 0.761 234 E HN 0.288 nan 8.360 nan 0.000 0.451 235 E N 0.959 121.189 120.200 0.049 0.000 2.160 235 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 235 E C 0.898 177.555 176.600 0.095 0.000 0.991 235 E CA 1.076 57.514 56.400 0.064 0.000 0.810 235 E CB -0.012 29.725 29.700 0.062 0.000 0.742 235 E HN 0.202 nan 8.360 nan 0.000 0.466 236 D N -0.637 119.846 120.400 0.137 0.000 2.312 236 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 236 D C 1.212 177.660 176.300 0.246 0.000 0.964 236 D CA 0.887 55.028 54.000 0.236 0.000 0.877 236 D CB 0.104 41.086 40.800 0.303 0.000 0.924 236 D HN 0.179 nan 8.370 nan 0.000 0.515 237 A N 0.050 122.967 122.820 0.161 0.000 2.308 237 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 237 A C 1.718 179.182 177.584 -0.200 0.000 1.216 237 A CA 0.051 52.081 52.037 -0.012 0.000 0.864 237 A CB 0.102 19.163 19.000 0.101 0.000 0.902 237 A HN -0.098 nan 8.150 nan 0.000 0.499 238 E N 0.354 120.476 120.200 -0.130 0.000 2.209 238 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 238 E C 2.019 178.444 176.600 -0.293 0.000 0.993 238 E CA 1.260 57.579 56.400 -0.136 0.000 0.819 238 E CB -0.396 29.289 29.700 -0.025 0.000 0.745 238 E HN 0.560 nan 8.360 nan 0.000 0.477 239 G N 0.750 109.163 108.800 -0.645 0.000 2.433 239 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 239 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 239 G C 1.454 175.748 174.900 -1.010 0.000 1.186 239 G CA 0.517 44.821 45.100 -1.326 0.000 0.779 239 G HN 0.248 nan 8.290 nan 0.000 0.543 240 L N 0.236 120.767 121.223 -1.154 0.000 1.989 240 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 240 L C 2.993 179.555 176.870 -0.514 0.000 1.071 240 L CA 1.821 55.912 54.840 -1.248 0.000 0.749 240 L CB -0.454 40.914 42.059 -1.151 0.000 0.890 240 L HN 0.192 nan 8.230 nan 0.000 0.431 241 R N -0.501 119.832 120.500 -0.279 0.000 2.189 241 R HA -0.063 4.277 4.340 -0.000 0.000 0.223 241 R C 2.168 178.464 176.300 -0.006 0.000 1.092 241 R CA 1.079 57.147 56.100 -0.054 0.000 0.989 241 R CB -0.294 29.994 30.300 -0.020 0.000 0.876 241 R HN 0.489 nan 8.270 nan 0.000 0.457 242 A N -0.562 122.249 122.820 -0.014 0.000 2.119 242 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 242 A C 1.368 179.071 177.584 0.198 0.000 1.153 242 A CA 0.918 53.013 52.037 0.097 0.000 0.692 242 A CB -0.149 18.935 19.000 0.141 0.000 0.799 242 A HN 0.191 nan 8.150 nan 0.000 0.458 243 F N -0.901 119.026 119.950 -0.038 0.000 2.437 243 F HA 0.281 4.808 4.527 -0.000 0.000 0.288 243 F C 2.561 178.440 175.800 0.132 0.000 1.085 243 F CA 0.161 58.214 58.000 0.088 0.000 1.430 243 F CB -0.553 38.424 39.000 -0.038 0.000 1.120 243 F HN 0.189 nan 8.300 nan 0.000 0.556 244 A N -0.099 122.839 122.820 0.197 0.000 2.067 244 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 244 A C 2.297 179.922 177.584 0.069 0.000 1.158 244 A CA 1.509 53.616 52.037 0.117 0.000 0.661 244 A CB -1.034 18.010 19.000 0.073 0.000 0.801 244 A HN 0.256 nan 8.150 nan 0.000 0.452 245 A N -0.884 121.979 122.820 0.072 0.000 1.930 245 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 245 A C 2.113 179.709 177.584 0.020 0.000 1.176 245 A CA 1.487 53.541 52.037 0.029 0.000 0.632 245 A CB -0.309 18.705 19.000 0.023 0.000 0.819 245 A HN 0.451 nan 8.150 nan 0.000 0.445 246 M N -0.740 118.893 119.600 0.055 0.000 2.501 246 M HA 0.121 4.601 4.480 -0.000 0.000 0.261 246 M C 0.246 176.419 176.300 -0.213 0.000 1.129 246 M CA 0.522 55.785 55.300 -0.061 0.000 1.126 246 M CB -0.434 32.115 32.600 -0.086 0.000 1.359 246 M HN 0.355 nan 8.290 nan 0.000 0.471 247 H N 0.288 119.368 119.070 0.016 0.000 2.488 247 H HA 0.216 4.772 4.556 -0.000 0.000 0.347 247 H C 0.408 175.755 175.328 0.032 0.000 1.174 247 H CA 0.202 56.279 56.048 0.048 0.000 1.307 247 H CB 1.914 31.755 29.762 0.132 0.000 1.517 247 H HN -0.011 nan 8.280 nan 0.000 0.554 248 K N 0.320 120.791 120.400 0.119 0.000 2.306 248 K HA 0.108 4.428 4.320 -0.000 0.000 0.200 248 K C -0.104 176.566 176.600 0.115 0.000 1.083 248 K CA 0.528 56.860 56.287 0.074 0.000 0.959 248 K CB 0.761 33.287 32.500 0.044 0.000 0.994 248 K HN 0.564 nan 8.250 nan 0.000 0.492 249 E N 0.603 120.911 120.200 0.181 0.000 2.266 249 E HA 0.519 4.869 4.350 -0.000 0.000 0.268 249 E C -1.511 175.238 176.600 0.247 0.000 0.879 249 E CA -0.652 55.862 56.400 0.191 0.000 0.762 249 E CB 2.705 32.517 29.700 0.187 0.000 1.199 249 E HN -0.044 nan 8.360 nan 0.000 0.422 250 L N 1.708 123.065 121.223 0.222 0.000 2.720 250 L HA 0.626 4.966 4.340 -0.000 0.000 0.261 250 L C -2.067 174.942 176.870 0.231 0.000 1.046 250 L CA -0.552 54.431 54.840 0.238 0.000 0.886 250 L CB 1.950 44.144 42.059 0.224 0.000 1.493 250 L HN 0.612 nan 8.230 nan 0.000 0.407 251 I N 2.497 123.217 120.570 0.250 0.000 2.686 251 I HA 0.657 4.827 4.170 -0.000 0.000 0.295 251 I C -1.444 174.816 176.117 0.238 0.000 1.114 251 I CA -0.988 60.449 61.300 0.228 0.000 1.038 251 I CB 2.204 40.343 38.000 0.231 0.000 1.238 251 I HN 0.408 nan 8.210 nan 0.000 0.420 252 V N 4.777 124.809 119.914 0.197 0.000 2.733 252 V HA 0.815 4.935 4.120 -0.000 0.000 0.306 252 V C -0.964 175.215 176.094 0.140 0.000 1.084 252 V CA -0.189 62.219 62.300 0.180 0.000 0.905 252 V CB 1.877 33.769 31.823 0.115 0.000 1.010 252 V HN 0.833 nan 8.190 nan 0.000 0.424 253 A N 5.171 128.079 122.820 0.146 0.000 2.322 253 A HA 0.814 5.134 4.320 -0.000 0.000 0.327 253 A C 0.194 177.811 177.584 0.055 0.000 1.394 253 A CA 0.130 52.227 52.037 0.099 0.000 0.921 253 A CB 0.464 19.534 19.000 0.118 0.000 1.153 253 A HN 1.545 nan 8.150 nan 0.000 0.523 254 S N 1.656 117.342 115.700 -0.024 0.000 2.651 254 S HA 0.839 5.309 4.470 -0.000 0.000 0.291 254 S C -0.029 174.401 174.600 -0.283 0.000 1.141 254 S CA -0.296 57.800 58.200 -0.172 0.000 1.027 254 S CB 1.670 64.702 63.200 -0.280 0.000 1.043 254 S HN 1.275 nan 8.310 nan 0.000 0.530 255 S N 0.299 115.731 115.700 -0.446 0.000 2.546 255 S HA 0.599 5.069 4.470 -0.000 0.000 0.274 255 S C -1.699 172.599 174.600 -0.504 0.000 1.121 255 S CA -0.622 57.350 58.200 -0.380 0.000 0.887 255 S CB 0.868 63.892 63.200 -0.294 0.000 1.094 255 S HN 0.698 nan 8.310 nan 0.000 0.474 256 Y N 2.202 122.445 120.300 -0.094 0.000 2.720 256 Y HA 0.350 4.900 4.550 0.000 0.000 0.268 256 Y C 1.801 177.664 175.900 -0.062 0.000 1.142 256 Y CA -0.326 57.738 58.100 -0.060 0.000 1.193 256 Y CB 0.389 38.739 38.460 -0.183 0.000 1.176 256 Y HN 0.597 nan 8.280 nan 0.000 0.542 257 S N -0.080 115.602 115.700 -0.030 0.000 2.377 257 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 257 S C 1.681 175.995 174.600 -0.477 0.000 1.030 257 S CA 1.109 59.198 58.200 -0.186 0.000 0.970 257 S CB 0.061 63.212 63.200 -0.082 0.000 0.830 257 S HN 0.369 nan 8.310 nan 0.000 0.473 258 K N 1.647 121.924 120.400 -0.205 0.000 2.379 258 K HA 0.174 4.494 4.320 -0.000 0.000 0.194 258 K C 1.413 178.223 176.600 0.349 0.000 1.031 258 K CA 0.471 56.743 56.287 -0.025 0.000 1.037 258 K CB 0.054 32.541 32.500 -0.021 0.000 0.824 258 K HN 0.560 nan 8.250 nan 0.000 0.516 259 N N -1.137 117.733 118.700 0.283 0.000 2.332 259 N HA 0.026 4.766 4.740 -0.000 0.000 0.190 259 N C 0.802 176.423 175.510 0.184 0.000 1.117 259 N CA 0.036 53.228 53.050 0.237 0.000 0.883 259 N CB 0.183 38.832 38.487 0.271 0.000 1.089 259 N HN -0.029 nan 8.380 nan 0.000 0.480 260 F N 1.176 121.195 119.950 0.114 0.000 2.678 260 F HA 0.399 4.926 4.527 -0.000 0.000 0.305 260 F C 1.412 177.188 175.800 -0.040 0.000 1.090 260 F CA 0.031 58.053 58.000 0.037 0.000 1.272 260 F CB 0.644 39.556 39.000 -0.148 0.000 1.060 260 F HN 0.137 nan 8.300 nan 0.000 0.576 261 G N 1.267 110.051 108.800 -0.028 0.000 2.341 261 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.292 261 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.292 261 G C 0.579 175.377 174.900 -0.170 0.000 1.021 261 G CA 0.284 45.248 45.100 -0.227 0.000 0.905 261 G HN 0.287 nan 8.290 nan 0.000 0.508 262 L N -0.408 120.701 121.223 -0.190 0.000 2.818 262 L HA 0.437 4.777 4.340 -0.000 0.000 0.243 262 L C 2.050 178.939 176.870 0.031 0.000 1.185 262 L CA -0.840 53.994 54.840 -0.009 0.000 0.988 262 L CB -0.942 41.129 42.059 0.020 0.000 1.292 262 L HN 0.372 nan 8.230 nan 0.000 0.519 263 Y N 0.424 120.785 120.300 0.102 0.000 2.110 263 Y HA -0.434 4.116 4.550 -0.000 0.000 0.258 263 Y C 2.161 178.093 175.900 0.053 0.000 1.271 263 Y CA 2.255 60.400 58.100 0.075 0.000 1.080 263 Y CB -1.030 37.480 38.460 0.082 0.000 0.892 263 Y HN 0.585 nan 8.280 nan 0.000 0.510 264 N N -0.487 118.351 118.700 0.231 0.000 2.383 264 N HA -0.052 4.688 4.740 -0.000 0.000 0.192 264 N C 0.717 176.279 175.510 0.085 0.000 1.141 264 N CA 0.657 53.785 53.050 0.130 0.000 0.851 264 N CB -0.225 38.326 38.487 0.107 0.000 0.976 264 N HN 0.391 nan 8.380 nan 0.000 0.465 265 E N 0.733 120.984 120.200 0.085 0.000 2.447 265 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 265 E C -0.269 176.340 176.600 0.015 0.000 1.028 265 E CA 0.015 56.450 56.400 0.059 0.000 0.876 265 E CB 0.122 29.872 29.700 0.083 0.000 0.885 265 E HN 0.142 nan 8.360 nan 0.000 0.500 266 R N -0.395 120.114 120.500 0.015 0.000 2.823 266 R HA -0.101 4.239 4.340 -0.000 0.000 0.294 266 R C -1.008 175.270 176.300 -0.037 0.000 0.952 266 R CA 0.160 56.250 56.100 -0.016 0.000 0.695 266 R CB -2.971 27.297 30.300 -0.053 0.000 1.795 266 R HN -0.086 nan 8.270 nan 0.000 0.468 267 V N 0.820 120.736 119.914 0.005 0.000 2.376 267 V HA 0.883 5.003 4.120 -0.000 0.000 0.287 267 V C 1.008 177.200 176.094 0.164 0.000 1.015 267 V CA -0.037 62.291 62.300 0.048 0.000 0.834 267 V CB 2.138 33.991 31.823 0.050 0.000 1.001 267 V HN 0.727 nan 8.190 nan 0.000 0.428 268 G N 2.815 111.711 108.800 0.160 0.000 2.708 268 G HA2 0.903 4.863 3.960 -0.000 0.000 0.289 268 G HA3 0.903 4.863 3.960 -0.000 0.000 0.289 268 G C -1.423 173.647 174.900 0.284 0.000 1.416 268 G CA -0.247 44.948 45.100 0.158 0.000 0.829 268 G HN 1.087 nan 8.290 nan 0.000 0.480 269 A N -1.355 121.575 122.820 0.184 0.000 2.486 269 A HA 0.620 4.940 4.320 -0.000 0.000 0.300 269 A C -1.032 176.628 177.584 0.128 0.000 1.048 269 A CA -0.461 51.715 52.037 0.232 0.000 0.696 269 A CB 1.561 20.712 19.000 0.251 0.000 1.278 269 A HN 1.619 nan 8.150 nan 0.000 0.405 270 C N 2.659 122.054 119.300 0.158 0.000 2.294 270 C HA 0.724 5.184 4.460 -0.000 0.000 0.319 270 C C 0.126 175.215 174.990 0.165 0.000 1.164 270 C CA -0.049 59.053 59.018 0.140 0.000 1.497 270 C CB -1.011 26.803 27.740 0.124 0.000 2.061 270 C HN 0.797 nan 8.230 nan 0.000 0.438 271 T N 6.164 120.803 114.554 0.142 0.000 2.799 271 T HA 0.502 4.852 4.350 -0.000 0.000 0.286 271 T C -0.574 174.216 174.700 0.150 0.000 0.973 271 T CA -0.278 61.911 62.100 0.149 0.000 1.035 271 T CB 1.351 70.310 68.868 0.151 0.000 0.932 271 T HN 0.634 nan 8.240 nan 0.000 0.469 272 L N 5.034 126.334 121.223 0.128 0.000 2.325 272 L HA 0.744 5.084 4.340 -0.000 0.000 0.281 272 L C -0.568 176.363 176.870 0.100 0.000 1.004 272 L CA -0.757 54.147 54.840 0.108 0.000 0.823 272 L CB 1.270 43.368 42.059 0.067 0.000 1.236 272 L HN 0.564 nan 8.230 nan 0.000 0.415 273 V N 2.563 122.549 119.914 0.120 0.000 2.628 273 V HA 0.964 5.084 4.120 -0.000 0.000 0.306 273 V C 0.136 176.286 176.094 0.093 0.000 1.045 273 V CA 0.342 62.686 62.300 0.073 0.000 0.905 273 V CB 1.404 33.249 31.823 0.036 0.000 0.997 273 V HN 0.910 nan 8.190 nan 0.000 0.436 274 A N 2.708 125.566 122.820 0.064 0.000 2.498 274 A HA 0.868 5.188 4.320 -0.000 0.000 0.238 274 A C 1.307 178.929 177.584 0.065 0.000 1.225 274 A CA 0.968 53.055 52.037 0.084 0.000 0.978 274 A CB 0.518 19.575 19.000 0.096 0.000 1.142 274 A HN 2.718 nan 8.150 nan 0.000 0.552 275 A N -0.520 122.321 122.820 0.035 0.000 3.327 275 A HA 0.011 4.331 4.320 -0.000 0.000 0.201 275 A C -0.092 177.497 177.584 0.008 0.000 0.692 275 A CA 1.027 53.077 52.037 0.022 0.000 2.178 275 A CB -1.761 17.257 19.000 0.030 0.000 0.643 275 A HN 1.132 nan 8.150 nan 0.000 0.600 276 D N -1.906 118.502 120.400 0.012 0.000 2.653 276 D HA 0.521 5.161 4.640 -0.000 0.000 0.258 276 D C 0.762 177.065 176.300 0.005 0.000 1.252 276 D CA 0.205 54.206 54.000 0.002 0.000 0.777 276 D CB 0.518 41.322 40.800 0.005 0.000 1.339 276 D HN 0.582 nan 8.370 nan 0.000 0.422 277 S N -0.307 115.389 115.700 -0.006 0.000 2.374 277 S HA -0.308 4.162 4.470 -0.000 0.000 0.227 277 S C 1.527 176.132 174.600 0.008 0.000 1.037 277 S CA 1.301 59.495 58.200 -0.009 0.000 1.024 277 S CB -0.486 62.705 63.200 -0.015 0.000 0.861 277 S HN 0.594 nan 8.310 nan 0.000 0.456 278 E N 1.281 121.491 120.200 0.016 0.000 2.110 278 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 278 E C 1.954 178.581 176.600 0.044 0.000 0.988 278 E CA 1.725 58.142 56.400 0.028 0.000 0.804 278 E CB -0.463 29.252 29.700 0.025 0.000 0.745 278 E HN 0.672 nan 8.360 nan 0.000 0.458 279 T N 0.733 115.316 114.554 0.047 0.000 2.668 279 T HA -0.118 4.232 4.350 -0.000 0.000 0.262 279 T C 1.944 176.698 174.700 0.090 0.000 1.045 279 T CA 1.201 63.342 62.100 0.069 0.000 1.152 279 T CB -0.566 68.342 68.868 0.067 0.000 0.864 279 T HN 0.050 nan 8.240 nan 0.000 0.419 280 V N 2.286 122.244 119.914 0.073 0.000 2.546 280 V HA -0.208 3.912 4.120 -0.000 0.000 0.254 280 V C 1.820 177.972 176.094 0.097 0.000 1.076 280 V CA 1.964 64.310 62.300 0.077 0.000 1.087 280 V CB -0.606 31.227 31.823 0.016 0.000 0.674 280 V HN 0.426 nan 8.190 nan 0.000 0.470 281 D N -0.870 119.579 120.400 0.081 0.000 2.194 281 D HA -0.090 4.550 4.640 -0.000 0.000 0.204 281 D C 2.295 178.692 176.300 0.162 0.000 0.964 281 D CA 0.841 54.912 54.000 0.118 0.000 0.846 281 D CB -0.173 40.671 40.800 0.073 0.000 0.962 281 D HN 0.410 nan 8.370 nan 0.000 0.490 282 R N 0.467 121.048 120.500 0.134 0.000 2.073 282 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 282 R C 2.154 178.559 176.300 0.175 0.000 1.120 282 R CA 1.043 57.221 56.100 0.130 0.000 0.967 282 R CB -0.015 30.347 30.300 0.103 0.000 0.862 282 R HN 0.065 nan 8.270 nan 0.000 0.436 283 A N 0.296 123.246 122.820 0.217 0.000 1.877 283 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 283 A C 1.922 179.681 177.584 0.293 0.000 1.186 283 A CA 1.192 53.424 52.037 0.324 0.000 0.620 283 A CB -0.708 18.489 19.000 0.328 0.000 0.822 283 A HN 0.430 nan 8.150 nan 0.000 0.443 284 F N 1.384 121.361 119.950 0.046 0.000 2.293 284 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 284 F C 2.478 178.288 175.800 0.017 0.000 1.086 284 F CA 1.385 59.369 58.000 -0.025 0.000 1.375 284 F CB -0.201 38.787 39.000 -0.019 0.000 1.045 284 F HN 0.196 nan 8.300 nan 0.000 0.516 285 S N -0.044 115.737 115.700 0.135 0.000 2.387 285 S HA -0.244 4.226 4.470 -0.000 0.000 0.230 285 S C 1.909 176.509 174.600 -0.001 0.000 1.035 285 S CA 1.403 59.626 58.200 0.038 0.000 1.014 285 S CB -0.319 62.926 63.200 0.075 0.000 0.836 285 S HN 0.478 nan 8.310 nan 0.000 0.466 286 Q N 0.279 120.134 119.800 0.091 0.000 2.137 286 Q HA 0.151 4.491 4.340 -0.000 0.000 0.198 286 Q C 2.137 178.224 176.000 0.145 0.000 0.960 286 Q CA 0.650 56.540 55.803 0.144 0.000 0.847 286 Q CB -0.423 28.468 28.738 0.255 0.000 0.915 286 Q HN 0.566 nan 8.270 nan 0.000 0.448 287 M N 0.746 120.376 119.600 0.050 0.000 2.149 287 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 287 M C 1.634 177.767 176.300 -0.278 0.000 1.064 287 M CA 1.520 56.705 55.300 -0.191 0.000 1.102 287 M CB 0.136 32.411 32.600 -0.542 0.000 1.369 287 M HN -0.046 nan 8.290 nan 0.000 0.408 288 K N -0.454 119.719 120.400 -0.377 0.000 2.296 288 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 288 K C 1.851 178.335 176.600 -0.193 0.000 1.048 288 K CA 0.876 56.959 56.287 -0.340 0.000 0.966 288 K CB -0.033 32.246 32.500 -0.368 0.000 0.754 288 K HN 0.419 nan 8.250 nan 0.000 0.466 289 A N 1.520 124.271 122.820 -0.114 0.000 1.929 289 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 289 A C 2.341 179.881 177.584 -0.073 0.000 1.176 289 A CA 1.488 53.481 52.037 -0.073 0.000 0.628 289 A CB -0.370 18.616 19.000 -0.025 0.000 0.816 289 A HN 0.273 nan 8.150 nan 0.000 0.444 290 A N 0.287 123.078 122.820 -0.048 0.000 1.858 290 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 290 A C 2.119 179.634 177.584 -0.114 0.000 1.190 290 A CA 1.616 53.635 52.037 -0.030 0.000 0.617 290 A CB -0.629 18.399 19.000 0.046 0.000 0.827 290 A HN 0.482 nan 8.150 nan 0.000 0.443 291 I N -1.233 119.218 120.570 -0.198 0.000 2.142 291 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 291 I C 2.647 178.483 176.117 -0.469 0.000 1.078 291 I CA 1.708 62.764 61.300 -0.406 0.000 1.343 291 I CB -0.294 37.479 38.000 -0.379 0.000 1.046 291 I HN 0.290 nan 8.210 nan 0.000 0.405 292 R N 1.692 122.011 120.500 -0.300 0.000 2.133 292 R HA -0.193 4.147 4.340 -0.000 0.000 0.247 292 R C 1.938 178.123 176.300 -0.191 0.000 1.151 292 R CA 2.010 57.970 56.100 -0.233 0.000 0.971 292 R CB -0.581 29.622 30.300 -0.162 0.000 0.866 292 R HN 0.410 nan 8.270 nan 0.000 0.447 293 A N -1.210 121.517 122.820 -0.154 0.000 2.238 293 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 293 A C 1.580 179.108 177.584 -0.092 0.000 1.177 293 A CA 0.823 52.800 52.037 -0.100 0.000 0.804 293 A CB -0.547 18.415 19.000 -0.063 0.000 0.823 293 A HN 0.611 nan 8.150 nan 0.000 0.482 294 N N -1.459 117.146 118.700 -0.158 0.000 2.476 294 N HA 0.064 4.804 4.740 -0.000 0.000 0.234 294 N C 1.217 176.700 175.510 -0.045 0.000 1.035 294 N CA 0.700 53.704 53.050 -0.077 0.000 1.194 294 N CB 0.054 38.514 38.487 -0.045 0.000 1.542 294 N HN 0.380 nan 8.380 nan 0.000 0.628 295 Y N -1.447 118.841 120.300 -0.020 0.000 2.467 295 Y HA 0.566 5.116 4.550 -0.000 0.000 0.250 295 Y C 1.250 177.134 175.900 -0.026 0.000 1.155 295 Y CA -0.010 58.080 58.100 -0.017 0.000 1.249 295 Y CB 0.124 38.578 38.460 -0.011 0.000 1.146 295 Y HN 0.177 nan 8.280 nan 0.000 0.524 296 S N 0.646 116.170 115.700 -0.293 0.000 1.707 296 S HA -0.270 4.200 4.470 -0.000 0.000 0.235 296 S C -0.026 174.458 174.600 -0.193 0.000 0.875 296 S CA 1.597 59.663 58.200 -0.222 0.000 1.437 296 S CB -1.775 61.341 63.200 -0.140 0.000 1.819 296 S HN 1.005 nan 8.310 nan 0.000 0.531 297 N N -0.244 118.447 118.700 -0.015 0.000 3.521 297 N HA 0.375 5.115 4.740 -0.000 0.000 0.228 297 N C -3.742 171.930 175.510 0.270 0.000 1.328 297 N CA -1.013 52.088 53.050 0.086 0.000 0.907 297 N CB 1.355 39.866 38.487 0.039 0.000 1.487 297 N HN 0.292 nan 8.380 nan 0.000 0.503 298 P HA 0.430 nan 4.420 nan 0.000 0.283 298 P C -2.792 174.519 177.300 0.019 0.000 1.271 298 P CA -1.339 61.829 63.100 0.113 0.000 0.841 298 P CB 0.647 32.372 31.700 0.043 0.000 1.122 299 P HA 0.080 nan 4.420 nan 0.000 0.271 299 P C 0.424 177.688 177.300 -0.061 0.000 1.226 299 P CA 0.052 63.130 63.100 -0.037 0.000 0.765 299 P CB 0.649 32.319 31.700 -0.051 0.000 0.835 300 A N 3.306 126.111 122.820 -0.025 0.000 1.929 300 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 300 A C 2.135 179.698 177.584 -0.036 0.000 1.176 300 A CA 1.447 53.459 52.037 -0.042 0.000 0.628 300 A CB -1.421 17.574 19.000 -0.009 0.000 0.816 300 A HN 0.647 nan 8.150 nan 0.000 0.444 301 H N -0.235 118.790 119.070 -0.076 0.000 2.293 301 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 301 H C 2.192 177.472 175.328 -0.080 0.000 1.082 301 H CA 2.143 58.154 56.048 -0.062 0.000 1.308 301 H CB -0.493 29.245 29.762 -0.041 0.000 1.375 301 H HN 0.331 nan 8.280 nan 0.000 0.495 302 G N -0.435 108.291 108.800 -0.123 0.000 2.408 302 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 302 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 302 G C 1.848 176.594 174.900 -0.256 0.000 1.150 302 G CA 0.747 45.738 45.100 -0.182 0.000 0.776 302 G HN 0.599 nan 8.290 nan 0.000 0.542 303 A N 0.350 123.012 122.820 -0.264 0.000 1.968 303 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 303 A C 2.573 180.030 177.584 -0.212 0.000 1.169 303 A CA 2.030 53.871 52.037 -0.327 0.000 0.638 303 A CB -0.615 17.994 19.000 -0.652 0.000 0.812 303 A HN 0.355 nan 8.150 nan 0.000 0.446 304 S N -0.707 114.865 115.700 -0.214 0.000 2.383 304 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 304 S C 1.892 176.363 174.600 -0.215 0.000 1.026 304 S CA 1.450 59.549 58.200 -0.169 0.000 0.981 304 S CB -0.368 62.752 63.200 -0.133 0.000 0.818 304 S HN 0.289 nan 8.310 nan 0.000 0.472 305 V N 1.236 120.966 119.914 -0.306 0.000 2.307 305 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 305 V C 2.396 178.282 176.094 -0.346 0.000 1.045 305 V CA 1.737 63.859 62.300 -0.295 0.000 1.024 305 V CB -0.576 31.057 31.823 -0.317 0.000 0.651 305 V HN 0.397 nan 8.190 nan 0.000 0.449 306 V N 0.285 119.886 119.914 -0.521 0.000 2.332 306 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 306 V C 2.620 178.354 176.094 -0.600 0.000 1.055 306 V CA 2.112 63.860 62.300 -0.921 0.000 1.038 306 V CB -1.082 29.989 31.823 -1.253 0.000 0.651 306 V HN 0.568 nan 8.190 nan 0.000 0.450 307 A N -0.571 122.050 122.820 -0.331 0.000 1.929 307 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 307 A C 2.389 179.845 177.584 -0.213 0.000 1.176 307 A CA 2.070 53.971 52.037 -0.226 0.000 0.628 307 A CB -0.849 18.105 19.000 -0.076 0.000 0.816 307 A HN 0.476 nan 8.150 nan 0.000 0.444 308 T N 0.575 114.997 114.554 -0.220 0.000 2.684 308 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 308 T C 1.794 176.354 174.700 -0.233 0.000 1.036 308 T CA 1.687 63.631 62.100 -0.260 0.000 1.148 308 T CB -0.416 68.272 68.868 -0.300 0.000 0.863 308 T HN 0.421 nan 8.240 nan 0.000 0.436 309 I N 0.589 121.043 120.570 -0.192 0.000 2.163 309 I HA -0.105 4.065 4.170 -0.000 0.000 0.240 309 I C 2.243 178.299 176.117 -0.102 0.000 1.081 309 I CA 1.211 62.444 61.300 -0.112 0.000 1.353 309 I CB -0.375 37.600 38.000 -0.040 0.000 1.054 309 I HN 0.170 nan 8.210 nan 0.000 0.407 310 L N 0.404 121.529 121.223 -0.165 0.000 2.265 310 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 310 L C 2.194 179.010 176.870 -0.089 0.000 1.117 310 L CA 1.316 56.081 54.840 -0.125 0.000 0.782 310 L CB -0.513 41.413 42.059 -0.222 0.000 0.914 310 L HN 0.373 nan 8.230 nan 0.000 0.441 311 S N -1.698 113.935 115.700 -0.112 0.000 2.614 311 S HA 0.071 4.541 4.470 -0.000 0.000 0.230 311 S C 0.408 174.959 174.600 -0.083 0.000 0.952 311 S CA -0.564 57.583 58.200 -0.089 0.000 0.949 311 S CB -0.283 62.859 63.200 -0.096 0.000 0.786 311 S HN 0.349 nan 8.310 nan 0.000 0.478 312 N N 1.147 119.801 118.700 -0.078 0.000 2.461 312 N HA 0.270 5.010 4.740 -0.000 0.000 0.284 312 N C -0.721 174.769 175.510 -0.032 0.000 1.049 312 N CA -0.312 52.696 53.050 -0.070 0.000 0.889 312 N CB 1.954 40.373 38.487 -0.112 0.000 1.365 312 N HN -0.022 nan 8.380 nan 0.000 0.499 313 D N 2.128 122.516 120.400 -0.021 0.000 2.149 313 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 313 D C 1.668 177.967 176.300 -0.003 0.000 0.990 313 D CA 1.807 55.803 54.000 -0.007 0.000 0.839 313 D CB 0.301 41.096 40.800 -0.008 0.000 0.948 313 D HN 0.663 nan 8.370 nan 0.000 0.460 314 A N 0.468 123.283 122.820 -0.008 0.000 1.841 314 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 314 A C 1.978 179.565 177.584 0.004 0.000 1.195 314 A CA 0.831 52.866 52.037 -0.004 0.000 0.611 314 A CB -0.861 18.137 19.000 -0.005 0.000 0.835 314 A HN 0.148 nan 8.150 nan 0.000 0.443 315 L N -0.099 121.124 121.223 0.001 0.000 2.079 315 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 315 L C 2.529 179.440 176.870 0.068 0.000 1.081 315 L CA 2.173 57.022 54.840 0.016 0.000 0.752 315 L CB -0.728 41.317 42.059 -0.023 0.000 0.896 315 L HN 0.537 nan 8.230 nan 0.000 0.433 316 R N -1.199 119.344 120.500 0.071 0.000 2.236 316 R HA -0.014 4.326 4.340 -0.000 0.000 0.208 316 R C 1.952 178.335 176.300 0.139 0.000 1.036 316 R CA 0.913 57.109 56.100 0.161 0.000 1.001 316 R CB 0.026 30.393 30.300 0.111 0.000 0.896 316 R HN 0.345 nan 8.270 nan 0.000 0.464 317 A N 0.575 123.422 122.820 0.046 0.000 1.984 317 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 317 A C 1.932 179.492 177.584 -0.040 0.000 1.173 317 A CA 0.460 52.490 52.037 -0.013 0.000 0.673 317 A CB -0.105 18.885 19.000 -0.017 0.000 0.830 317 A HN 0.281 nan 8.150 nan 0.000 0.453 318 I N -2.146 118.420 120.570 -0.007 0.000 2.353 318 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 318 I C 2.348 178.436 176.117 -0.048 0.000 1.119 318 I CA 1.220 62.505 61.300 -0.025 0.000 1.417 318 I CB -0.293 37.710 38.000 0.006 0.000 1.078 318 I HN 0.695 nan 8.210 nan 0.000 0.421 319 W N 2.428 123.636 121.300 -0.153 0.000 2.355 319 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 319 W C 2.251 178.603 176.519 -0.277 0.000 1.206 319 W CA 1.474 58.669 57.345 -0.249 0.000 1.284 319 W CB -0.271 29.001 29.460 -0.315 0.000 1.145 319 W HN 0.060 nan 8.180 nan 0.000 0.502 320 E N -0.346 119.474 120.200 -0.632 0.000 2.268 320 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 320 E C 1.961 178.246 176.600 -0.526 0.000 0.995 320 E CA 1.218 57.147 56.400 -0.785 0.000 0.836 320 E CB -0.166 29.263 29.700 -0.452 0.000 0.763 320 E HN 0.212 nan 8.360 nan 0.000 0.491 321 Q N 1.161 120.753 119.800 -0.346 0.000 2.123 321 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 321 Q C 1.477 177.302 176.000 -0.291 0.000 0.966 321 Q CA 1.381 57.030 55.803 -0.257 0.000 0.845 321 Q CB 0.156 28.798 28.738 -0.161 0.000 0.907 321 Q HN 0.273 nan 8.270 nan 0.000 0.439 322 E N -0.266 119.735 120.200 -0.331 0.000 2.150 322 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 322 E C 1.880 178.217 176.600 -0.439 0.000 0.985 322 E CA 0.671 56.887 56.400 -0.307 0.000 0.814 322 E CB -0.086 29.475 29.700 -0.232 0.000 0.752 322 E HN 0.338 nan 8.360 nan 0.000 0.466 323 L N 0.845 121.660 121.223 -0.679 0.000 2.156 323 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 323 L C 2.140 178.672 176.870 -0.564 0.000 1.095 323 L CA 1.153 55.549 54.840 -0.739 0.000 0.770 323 L CB -0.215 41.240 42.059 -1.008 0.000 0.914 323 L HN 0.183 nan 8.230 nan 0.000 0.439 324 T N -0.805 113.482 114.554 -0.445 0.000 2.904 324 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 324 T C 1.317 175.882 174.700 -0.225 0.000 1.059 324 T CA 1.202 63.121 62.100 -0.301 0.000 1.137 324 T CB -0.141 68.576 68.868 -0.252 0.000 0.879 324 T HN 0.363 nan 8.240 nan 0.000 0.467 325 D N 1.413 121.686 120.400 -0.211 0.000 2.117 325 D HA -0.014 4.626 4.640 -0.000 0.000 0.198 325 D C 2.134 178.380 176.300 -0.090 0.000 0.982 325 D CA 0.969 54.895 54.000 -0.123 0.000 0.828 325 D CB -0.317 40.426 40.800 -0.094 0.000 0.967 325 D HN 0.392 nan 8.370 nan 0.000 0.464 326 M N 0.309 119.788 119.600 -0.200 0.000 2.080 326 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 326 M C 2.426 178.714 176.300 -0.021 0.000 1.068 326 M CA 1.303 56.468 55.300 -0.225 0.000 1.109 326 M CB -0.350 31.814 32.600 -0.727 0.000 1.342 326 M HN -0.073 nan 8.290 nan 0.000 0.405 327 R N 0.337 120.743 120.500 -0.158 0.000 2.083 327 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 327 R C 2.411 178.714 176.300 0.005 0.000 1.137 327 R CA 1.663 57.728 56.100 -0.059 0.000 0.951 327 R CB -0.297 29.892 30.300 -0.185 0.000 0.851 327 R HN 0.353 nan 8.270 nan 0.000 0.434 328 Q N 0.671 120.453 119.800 -0.030 0.000 2.119 328 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 328 Q C 2.054 178.072 176.000 0.031 0.000 0.972 328 Q CA 1.503 57.302 55.803 -0.007 0.000 0.847 328 Q CB -0.114 28.607 28.738 -0.028 0.000 0.903 328 Q HN 0.358 nan 8.270 nan 0.000 0.433 329 R N -0.158 120.383 120.500 0.068 0.000 2.066 329 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 329 R C 2.484 178.836 176.300 0.087 0.000 1.131 329 R CA 1.193 57.350 56.100 0.094 0.000 0.955 329 R CB -0.238 30.169 30.300 0.178 0.000 0.851 329 R HN 0.266 nan 8.270 nan 0.000 0.432 330 I N 0.671 121.322 120.570 0.135 0.000 2.163 330 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 330 I C 2.471 178.615 176.117 0.045 0.000 1.085 330 I CA 1.429 62.780 61.300 0.085 0.000 1.347 330 I CB -0.210 37.868 38.000 0.130 0.000 1.044 330 I HN 0.258 nan 8.210 nan 0.000 0.408 331 Q N 0.121 119.952 119.800 0.051 0.000 2.197 331 Q HA -0.232 4.108 4.340 -0.000 0.000 0.207 331 Q C 2.343 178.360 176.000 0.028 0.000 0.984 331 Q CA 1.536 57.362 55.803 0.037 0.000 0.869 331 Q CB -0.080 28.677 28.738 0.033 0.000 0.906 331 Q HN 0.296 nan 8.270 nan 0.000 0.426 332 R N -0.564 119.952 120.500 0.025 0.000 2.073 332 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 332 R C 1.822 178.133 176.300 0.019 0.000 1.134 332 R CA 1.339 57.451 56.100 0.019 0.000 0.952 332 R CB 0.016 30.326 30.300 0.017 0.000 0.850 332 R HN 0.346 nan 8.270 nan 0.000 0.433 333 M N -0.205 119.402 119.600 0.011 0.000 2.447 333 M HA -0.016 4.464 4.480 -0.000 0.000 0.264 333 M C 1.871 178.195 176.300 0.039 0.000 1.095 333 M CA 1.030 56.334 55.300 0.006 0.000 1.125 333 M CB -0.506 32.066 32.600 -0.048 0.000 1.389 333 M HN 0.088 nan 8.290 nan 0.000 0.459 334 R N 0.440 120.960 120.500 0.034 0.000 2.062 334 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 334 R C 2.221 178.562 176.300 0.068 0.000 1.136 334 R CA 1.456 57.592 56.100 0.060 0.000 0.948 334 R CB -0.653 29.670 30.300 0.038 0.000 0.845 334 R HN 0.487 nan 8.270 nan 0.000 0.430 335 Q N 1.020 120.845 119.800 0.041 0.000 2.096 335 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 335 Q C 2.030 178.046 176.000 0.027 0.000 0.993 335 Q CA 1.800 57.619 55.803 0.027 0.000 0.862 335 Q CB -0.093 28.657 28.738 0.021 0.000 0.915 335 Q HN 0.249 nan 8.270 nan 0.000 0.416 336 L N 0.001 121.249 121.223 0.041 0.000 2.270 336 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 336 L C 2.017 178.929 176.870 0.071 0.000 1.104 336 L CA 1.132 55.995 54.840 0.039 0.000 0.804 336 L CB -0.515 41.564 42.059 0.033 0.000 0.937 336 L HN 0.298 nan 8.230 nan 0.000 0.450 337 F N -0.476 119.424 119.950 -0.082 0.000 2.098 337 F HA -0.105 4.422 4.527 -0.000 0.000 0.294 337 F C 2.120 177.832 175.800 -0.147 0.000 1.107 337 F CA 1.852 59.781 58.000 -0.119 0.000 1.234 337 F CB -0.697 38.228 39.000 -0.125 0.000 1.002 337 F HN -0.111 nan 8.300 nan 0.000 0.472 338 V N 0.731 120.552 119.914 -0.155 0.000 2.594 338 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 338 V C 1.867 177.862 176.094 -0.165 0.000 1.069 338 V CA 2.216 64.372 62.300 -0.241 0.000 1.082 338 V CB -1.156 30.602 31.823 -0.109 0.000 0.680 338 V HN 0.384 nan 8.190 nan 0.000 0.469 339 N N -0.377 118.267 118.700 -0.094 0.000 2.207 339 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 339 N C 1.868 177.324 175.510 -0.089 0.000 1.020 339 N CA 1.495 54.503 53.050 -0.071 0.000 0.858 339 N CB -0.150 38.317 38.487 -0.033 0.000 0.991 339 N HN 0.394 nan 8.380 nan 0.000 0.427 340 T N 1.353 115.852 114.554 -0.092 0.000 2.746 340 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 340 T C 1.726 176.333 174.700 -0.154 0.000 1.039 340 T CA 0.581 62.629 62.100 -0.087 0.000 1.142 340 T CB -0.238 68.604 68.868 -0.043 0.000 0.866 340 T HN 0.029 nan 8.240 nan 0.000 0.444 341 L N 1.281 122.329 121.223 -0.292 0.000 2.051 341 L HA -0.160 4.180 4.340 -0.000 0.000 0.214 341 L C 2.603 179.348 176.870 -0.208 0.000 1.076 341 L CA 1.708 56.322 54.840 -0.377 0.000 0.758 341 L CB -1.215 40.416 42.059 -0.713 0.000 0.890 341 L HN 0.346 nan 8.230 nan 0.000 0.433 342 Q N -0.040 119.675 119.800 -0.141 0.000 1.990 342 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 342 Q C 1.647 177.614 176.000 -0.054 0.000 0.980 342 Q CA 1.732 57.492 55.803 -0.071 0.000 0.832 342 Q CB -0.202 28.509 28.738 -0.045 0.000 0.897 342 Q HN 0.653 nan 8.270 nan 0.000 0.427 343 E N -0.274 119.894 120.200 -0.053 0.000 2.382 343 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 343 E C 0.257 176.833 176.600 -0.041 0.000 1.125 343 E CA 0.298 56.676 56.400 -0.037 0.000 0.929 343 E CB 0.148 29.831 29.700 -0.029 0.000 1.053 343 E HN 0.184 nan 8.360 nan 0.000 0.475 344 K N 0.002 120.367 120.400 -0.058 0.000 2.506 344 K HA 0.184 4.504 4.320 -0.000 0.000 0.204 344 K C 0.455 177.032 176.600 -0.040 0.000 1.045 344 K CA 0.333 56.591 56.287 -0.049 0.000 1.074 344 K CB 1.399 33.859 32.500 -0.066 0.000 0.842 344 K HN 0.347 nan 8.250 nan 0.000 0.514 345 G N 1.586 110.366 108.800 -0.033 0.000 2.780 345 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.237 345 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.237 345 G C -0.602 174.288 174.900 -0.016 0.000 1.965 345 G CA -0.040 45.050 45.100 -0.017 0.000 1.577 345 G HN 0.578 nan 8.290 nan 0.000 0.543 346 A N -0.117 122.689 122.820 -0.023 0.000 1.446 346 A HA 0.003 4.323 4.320 -0.000 0.000 0.246 346 A C 0.928 178.543 177.584 0.051 0.000 0.985 346 A CA 1.790 53.826 52.037 -0.000 0.000 0.553 346 A CB -1.348 17.628 19.000 -0.039 0.000 1.493 346 A HN 2.249 nan 8.150 nan 0.000 0.195 347 N N 1.403 120.152 118.700 0.081 0.000 2.047 347 N HA -0.081 4.659 4.740 -0.000 0.000 0.193 347 N C 1.032 176.610 175.510 0.113 0.000 1.055 347 N CA 1.782 54.885 53.050 0.088 0.000 0.847 347 N CB -0.027 38.514 38.487 0.090 0.000 1.038 347 N HN 0.801 nan 8.380 nan 0.000 0.427 348 R N 0.631 121.242 120.500 0.185 0.000 2.528 348 R HA 0.087 4.427 4.340 -0.000 0.000 0.271 348 R C -1.136 175.282 176.300 0.196 0.000 1.056 348 R CA -0.391 55.784 56.100 0.125 0.000 1.117 348 R CB 0.593 30.896 30.300 0.005 0.000 1.085 348 R HN 0.362 nan 8.270 nan 0.000 0.530 349 D N 1.044 121.492 120.400 0.080 0.000 2.280 349 D HA 0.084 4.724 4.640 -0.000 0.000 0.243 349 D C -0.464 175.866 176.300 0.051 0.000 1.129 349 D CA -0.199 53.875 54.000 0.124 0.000 0.848 349 D CB 0.352 41.202 40.800 0.083 0.000 1.107 349 D HN 0.345 nan 8.370 nan 0.000 0.471 350 F N 2.445 122.368 119.950 -0.045 0.000 2.639 350 F HA 0.173 4.700 4.527 0.000 0.000 0.300 350 F C 2.326 177.923 175.800 -0.337 0.000 1.109 350 F CA -0.320 57.537 58.000 -0.237 0.000 1.335 350 F CB 0.018 38.781 39.000 -0.395 0.000 1.014 350 F HN 0.418 nan 8.300 nan 0.000 0.537 351 S N 0.641 116.362 115.700 0.035 0.000 2.440 351 S HA -0.262 4.208 4.470 -0.000 0.000 0.240 351 S C 2.208 176.826 174.600 0.029 0.000 1.014 351 S CA 1.774 59.990 58.200 0.027 0.000 0.980 351 S CB -0.566 62.679 63.200 0.076 0.000 0.775 351 S HN 0.531 nan 8.310 nan 0.000 0.499 352 F N 0.334 120.294 119.950 0.017 0.000 2.333 352 F HA 0.080 4.607 4.527 0.000 0.000 0.300 352 F C 1.629 177.475 175.800 0.077 0.000 1.083 352 F CA 0.273 58.293 58.000 0.034 0.000 1.395 352 F CB -0.621 38.364 39.000 -0.024 0.000 1.056 352 F HN 0.164 nan 8.300 nan 0.000 0.529 353 I N 1.742 122.085 120.570 -0.379 0.000 2.361 353 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 353 I C 1.294 177.410 176.117 -0.002 0.000 1.133 353 I CA 0.659 61.848 61.300 -0.185 0.000 1.413 353 I CB -0.946 36.946 38.000 -0.179 0.000 1.073 353 I HN 0.141 nan 8.210 nan 0.000 0.424 354 I N 1.752 122.326 120.570 0.006 0.000 2.519 354 I HA 0.033 4.203 4.170 -0.000 0.000 0.287 354 I C 0.521 176.678 176.117 0.067 0.000 1.047 354 I CA -0.437 60.885 61.300 0.038 0.000 1.381 354 I CB 0.338 38.354 38.000 0.027 0.000 1.417 354 I HN 0.064 nan 8.210 nan 0.000 0.540 355 K N 5.106 125.549 120.400 0.071 0.000 4.040 355 K HA -0.213 4.107 4.320 -0.000 0.000 0.279 355 K C -0.802 175.867 176.600 0.115 0.000 0.890 355 K CA 0.833 57.172 56.287 0.088 0.000 0.782 355 K CB -1.180 31.368 32.500 0.079 0.000 1.613 355 K HN 0.648 nan 8.250 nan 0.000 0.440 356 Q N 0.877 120.746 119.800 0.114 0.000 2.331 356 Q HA 0.209 4.549 4.340 -0.000 0.000 0.249 356 Q C -0.920 175.138 176.000 0.097 0.000 0.913 356 Q CA -0.474 55.407 55.803 0.131 0.000 0.874 356 Q CB 1.440 30.274 28.738 0.161 0.000 1.384 356 Q HN 0.402 nan 8.270 nan 0.000 0.427 357 N N 0.615 119.378 118.700 0.105 0.000 2.524 357 N HA 0.742 5.482 4.740 -0.000 0.000 0.283 357 N C 0.340 175.871 175.510 0.035 0.000 1.142 357 N CA 0.207 53.313 53.050 0.093 0.000 0.984 357 N CB 1.389 39.961 38.487 0.140 0.000 1.155 357 N HN 0.770 nan 8.380 nan 0.000 0.467 358 G N 0.337 109.146 108.800 0.016 0.000 2.545 358 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 358 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 358 G C 0.449 175.208 174.900 -0.235 0.000 1.314 358 G CA -0.221 44.808 45.100 -0.120 0.000 0.906 358 G HN 0.503 nan 8.290 nan 0.000 0.563 359 M N -0.485 118.790 119.600 -0.542 0.000 2.236 359 M HA 0.264 4.744 4.480 -0.000 0.000 0.266 359 M C 0.468 176.364 176.300 -0.673 0.000 1.070 359 M CA 1.222 56.113 55.300 -0.682 0.000 1.137 359 M CB 0.022 31.973 32.600 -1.082 0.000 1.378 359 M HN 0.268 nan 8.290 nan 0.000 0.426 360 F N -0.918 118.904 119.950 -0.212 0.000 2.470 360 F HA 0.537 5.064 4.527 0.000 0.000 0.329 360 F C 0.196 175.930 175.800 -0.110 0.000 1.072 360 F CA -0.967 56.939 58.000 -0.156 0.000 0.989 360 F CB 1.508 40.397 39.000 -0.185 0.000 1.193 360 F HN -0.277 nan 8.300 nan 0.000 0.481 361 S N 0.975 116.767 115.700 0.154 0.000 2.537 361 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 361 S C -1.684 173.051 174.600 0.226 0.000 1.142 361 S CA -0.564 57.722 58.200 0.143 0.000 0.870 361 S CB 0.632 63.925 63.200 0.156 0.000 1.112 361 S HN 0.298 nan 8.310 nan 0.000 0.466 362 F N 3.356 123.423 119.950 0.194 0.000 2.413 362 F HA 0.237 4.764 4.527 -0.000 0.000 0.359 362 F C 1.956 177.976 175.800 0.366 0.000 1.122 362 F CA -0.831 57.287 58.000 0.196 0.000 1.160 362 F CB 0.986 40.041 39.000 0.090 0.000 1.146 362 F HN 0.707 nan 8.300 nan 0.000 0.514 363 S N 1.714 117.730 115.700 0.527 0.000 2.465 363 S HA -0.006 4.464 4.470 -0.000 0.000 0.241 363 S C 1.878 176.813 174.600 0.558 0.000 1.000 363 S CA 0.776 59.306 58.200 0.551 0.000 0.964 363 S CB -0.559 62.904 63.200 0.438 0.000 0.763 363 S HN 1.208 nan 8.310 nan 0.000 0.512 364 G N 0.632 109.657 108.800 0.376 0.000 2.195 364 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 364 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 364 G C 0.041 175.019 174.900 0.130 0.000 0.984 364 G CA 0.154 45.382 45.100 0.213 0.000 0.633 364 G HN 0.559 nan 8.290 nan 0.000 0.525 365 L N 2.022 123.341 121.223 0.161 0.000 2.467 365 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 365 L C 1.656 178.550 176.870 0.040 0.000 1.205 365 L CA 0.228 55.137 54.840 0.115 0.000 0.828 365 L CB 0.278 42.417 42.059 0.133 0.000 1.101 365 L HN 0.418 nan 8.230 nan 0.000 0.479 366 T N -1.218 113.354 114.554 0.030 0.000 2.816 366 T HA 0.203 4.553 4.350 -0.000 0.000 0.282 366 T C 0.397 175.099 174.700 0.004 0.000 0.993 366 T CA -0.934 61.167 62.100 0.001 0.000 0.994 366 T CB 0.663 69.534 68.868 0.004 0.000 1.025 366 T HN 0.432 nan 8.240 nan 0.000 0.529 367 K N 0.935 121.331 120.400 -0.008 0.000 3.277 367 K HA 0.239 4.559 4.320 -0.000 0.000 0.291 367 K C 0.308 176.910 176.600 0.004 0.000 0.994 367 K CA 0.253 56.538 56.287 -0.004 0.000 1.147 367 K CB -0.197 32.297 32.500 -0.011 0.000 1.185 367 K HN 0.657 nan 8.250 nan 0.000 0.422 368 E N -1.382 118.825 120.200 0.012 0.000 2.527 368 E HA -0.004 4.346 4.350 -0.000 0.000 0.211 368 E C 1.006 177.624 176.600 0.031 0.000 1.031 368 E CA 0.025 56.435 56.400 0.018 0.000 1.654 368 E CB 0.071 29.782 29.700 0.017 0.000 2.873 368 E HN 0.164 nan 8.360 nan 0.000 1.109 369 Q N 0.490 120.311 119.800 0.036 0.000 2.167 369 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 369 Q C 1.911 177.934 176.000 0.039 0.000 0.970 369 Q CA 1.464 57.296 55.803 0.048 0.000 0.855 369 Q CB 0.226 28.999 28.738 0.057 0.000 0.911 369 Q HN 0.076 nan 8.270 nan 0.000 0.438 370 V N 0.715 120.645 119.914 0.027 0.000 2.270 370 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 370 V C 2.061 178.148 176.094 -0.011 0.000 1.043 370 V CA 1.415 63.722 62.300 0.011 0.000 1.014 370 V CB -0.372 31.459 31.823 0.013 0.000 0.645 370 V HN 0.301 nan 8.190 nan 0.000 0.447 371 L N -0.164 121.055 121.223 -0.007 0.000 2.201 371 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 371 L C 2.502 179.377 176.870 0.010 0.000 1.105 371 L CA 1.773 56.603 54.840 -0.016 0.000 0.775 371 L CB -0.568 41.488 42.059 -0.005 0.000 0.913 371 L HN 0.170 nan 8.230 nan 0.000 0.440 372 R N -1.428 119.100 120.500 0.047 0.000 2.090 372 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 372 R C 2.090 178.511 176.300 0.201 0.000 1.110 372 R CA 1.015 57.179 56.100 0.105 0.000 0.973 372 R CB -0.170 30.203 30.300 0.122 0.000 0.869 372 R HN 0.276 nan 8.270 nan 0.000 0.440 373 L N 1.070 122.373 121.223 0.134 0.000 2.141 373 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 373 L C 2.404 179.324 176.870 0.084 0.000 1.094 373 L CA 1.614 56.520 54.840 0.110 0.000 0.763 373 L CB -0.459 41.592 42.059 -0.014 0.000 0.908 373 L HN 0.105 nan 8.230 nan 0.000 0.437 374 R N -0.288 120.184 120.500 -0.047 0.000 2.128 374 R HA -0.076 4.264 4.340 -0.000 0.000 0.211 374 R C 2.064 178.288 176.300 -0.127 0.000 1.067 374 R CA 1.173 57.119 56.100 -0.257 0.000 1.010 374 R CB 0.207 30.227 30.300 -0.468 0.000 0.922 374 R HN 0.611 nan 8.270 nan 0.000 0.457 375 E N -0.040 120.141 120.200 -0.032 0.000 2.046 375 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 375 E C 0.591 177.209 176.600 0.029 0.000 0.982 375 E CA 1.055 57.456 56.400 0.001 0.000 0.800 375 E CB 0.066 29.767 29.700 0.002 0.000 0.756 375 E HN -0.038 nan 8.360 nan 0.000 0.449 376 E N -1.282 118.936 120.200 0.029 0.000 3.909 376 E HA 0.207 4.557 4.350 -0.000 0.000 0.236 376 E C -1.285 175.237 176.600 -0.131 0.000 1.222 376 E CA -0.256 56.124 56.400 -0.034 0.000 1.205 376 E CB 0.318 29.962 29.700 -0.092 0.000 1.249 376 E HN 0.313 nan 8.360 nan 0.000 0.411 377 F N -1.194 118.777 119.950 0.035 0.000 2.960 377 F HA 0.173 4.700 4.527 -0.000 0.000 0.403 377 F C 1.487 177.335 175.800 0.079 0.000 0.955 377 F CA 0.606 58.633 58.000 0.045 0.000 1.010 377 F CB 0.745 39.764 39.000 0.032 0.000 1.255 377 F HN 0.339 nan 8.300 nan 0.000 0.559 378 G N 1.117 110.097 108.800 0.301 0.000 2.189 378 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 378 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 378 G C 0.115 175.245 174.900 0.382 0.000 0.975 378 G CA 0.462 45.766 45.100 0.339 0.000 0.644 378 G HN 0.231 nan 8.290 nan 0.000 0.537 379 V N 1.309 121.368 119.914 0.241 0.000 2.432 379 V HA 0.520 4.640 4.120 -0.000 0.000 0.271 379 V C 0.210 176.402 176.094 0.162 0.000 1.046 379 V CA -0.618 61.803 62.300 0.200 0.000 0.945 379 V CB 0.655 32.513 31.823 0.057 0.000 0.992 379 V HN 0.219 nan 8.190 nan 0.000 0.471 380 Y N 2.915 123.246 120.300 0.052 0.000 2.387 380 Y HA 0.781 5.331 4.550 0.000 0.000 0.330 380 Y C 0.428 176.327 175.900 -0.001 0.000 1.133 380 Y CA -0.374 57.747 58.100 0.035 0.000 1.152 380 Y CB 1.859 40.338 38.460 0.032 0.000 1.215 380 Y HN 0.781 nan 8.280 nan 0.000 0.466 381 A N 0.919 123.798 122.820 0.099 0.000 2.601 381 A HA 0.665 4.985 4.320 -0.000 0.000 0.291 381 A C -1.885 175.740 177.584 0.068 0.000 1.075 381 A CA -0.765 51.316 52.037 0.075 0.000 0.671 381 A CB 0.533 19.570 19.000 0.063 0.000 1.277 381 A HN 0.396 nan 8.150 nan 0.000 0.417 382 V N 1.654 121.616 119.914 0.080 0.000 2.583 382 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 382 V C 1.753 177.890 176.094 0.072 0.000 1.051 382 V CA 0.564 62.908 62.300 0.073 0.000 1.010 382 V CB 1.142 33.010 31.823 0.075 0.000 0.988 382 V HN 1.579 nan 8.190 nan 0.000 0.478 383 A N 3.689 126.538 122.820 0.048 0.000 2.084 383 A HA -0.150 4.170 4.320 -0.000 0.000 0.221 383 A C 2.184 179.785 177.584 0.027 0.000 1.161 383 A CA 2.028 54.084 52.037 0.031 0.000 0.653 383 A CB -0.517 18.495 19.000 0.019 0.000 0.802 383 A HN 1.115 nan 8.150 nan 0.000 0.457 384 S N -1.603 114.131 115.700 0.057 0.000 2.660 384 S HA 0.333 4.803 4.470 -0.000 0.000 0.223 384 S C 1.434 176.023 174.600 -0.018 0.000 0.963 384 S CA 1.048 59.265 58.200 0.029 0.000 0.932 384 S CB -0.706 62.603 63.200 0.181 0.000 0.775 384 S HN 1.962 nan 8.310 nan 0.000 0.531 385 G N 1.472 110.314 108.800 0.071 0.000 2.162 385 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 385 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 385 G C 0.111 175.201 174.900 0.317 0.000 0.976 385 G CA 0.196 45.373 45.100 0.128 0.000 0.655 385 G HN 0.754 nan 8.290 nan 0.000 0.533 386 R N 0.471 121.210 120.500 0.399 0.000 2.370 386 R HA 0.436 4.776 4.340 -0.000 0.000 0.309 386 R C 0.640 177.068 176.300 0.214 0.000 1.059 386 R CA 0.387 56.699 56.100 0.354 0.000 0.981 386 R CB 0.421 30.820 30.300 0.164 0.000 0.972 386 R HN 0.665 nan 8.270 nan 0.000 0.437 387 V N 2.069 122.106 119.914 0.203 0.000 2.667 387 V HA 0.407 4.527 4.120 -0.000 0.000 0.308 387 V C -0.364 175.812 176.094 0.137 0.000 1.048 387 V CA -1.225 61.147 62.300 0.120 0.000 0.928 387 V CB 1.824 33.661 31.823 0.023 0.000 1.004 387 V HN 0.723 nan 8.190 nan 0.000 0.444 388 N N 2.765 121.514 118.700 0.082 0.000 2.462 388 N HA 0.201 4.941 4.740 -0.000 0.000 0.242 388 N C 0.829 176.241 175.510 -0.163 0.000 1.010 388 N CA 0.131 53.167 53.050 -0.023 0.000 0.939 388 N CB 1.710 40.197 38.487 0.001 0.000 1.127 388 N HN 0.911 nan 8.380 nan 0.000 0.509 389 V N 2.445 122.235 119.914 -0.208 0.000 2.913 389 V HA -0.012 4.108 4.120 -0.000 0.000 0.260 389 V C 1.863 177.831 176.094 -0.210 0.000 1.098 389 V CA 1.695 63.853 62.300 -0.236 0.000 1.121 389 V CB -0.991 30.717 31.823 -0.192 0.000 0.714 389 V HN 0.550 nan 8.190 nan 0.000 0.487 390 A N 1.245 123.933 122.820 -0.219 0.000 2.066 390 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 390 A C 2.238 179.659 177.584 -0.272 0.000 1.157 390 A CA 1.242 53.124 52.037 -0.258 0.000 0.670 390 A CB -1.124 17.709 19.000 -0.279 0.000 0.804 390 A HN 0.726 nan 8.150 nan 0.000 0.453 391 G N -0.934 107.734 108.800 -0.219 0.000 2.625 391 G HA2 0.137 4.097 3.960 -0.000 0.000 0.214 391 G HA3 0.137 4.097 3.960 -0.000 0.000 0.214 391 G C 0.631 175.426 174.900 -0.175 0.000 1.132 391 G CA 0.048 45.033 45.100 -0.191 0.000 0.782 391 G HN 0.482 nan 8.290 nan 0.000 0.538 392 M N 1.534 121.019 119.600 -0.191 0.000 2.233 392 M HA 0.388 4.868 4.480 -0.000 0.000 0.355 392 M C 0.521 176.746 176.300 -0.126 0.000 1.191 392 M CA -0.257 54.942 55.300 -0.169 0.000 1.101 392 M CB 1.830 34.295 32.600 -0.225 0.000 1.592 392 M HN 0.124 nan 8.290 nan 0.000 0.461 393 T N -0.619 113.883 114.554 -0.086 0.000 2.762 393 T HA 0.593 4.943 4.350 -0.000 0.000 0.272 393 T C -2.505 172.174 174.700 -0.034 0.000 0.982 393 T CA -1.582 60.481 62.100 -0.061 0.000 1.013 393 T CB 1.411 70.247 68.868 -0.053 0.000 1.309 393 T HN 0.272 nan 8.240 nan 0.000 0.572 394 P HA 0.111 nan 4.420 nan 0.000 0.217 394 P C 0.386 177.684 177.300 -0.003 0.000 1.154 394 P CA 0.786 63.882 63.100 -0.008 0.000 0.841 394 P CB -0.146 31.551 31.700 -0.005 0.000 0.790 395 D N -1.533 118.865 120.400 -0.003 0.000 2.336 395 D HA -0.037 4.603 4.640 -0.000 0.000 0.228 395 D C 0.858 177.160 176.300 0.004 0.000 1.120 395 D CA 0.054 54.056 54.000 0.002 0.000 0.839 395 D CB -1.149 39.653 40.800 0.004 0.000 0.932 395 D HN 0.185 nan 8.370 nan 0.000 0.509 396 N N -0.219 118.480 118.700 -0.002 0.000 2.197 396 N HA 0.030 4.770 4.740 -0.000 0.000 0.201 396 N C 1.179 176.691 175.510 0.003 0.000 1.148 396 N CA -0.174 52.878 53.050 0.003 0.000 0.883 396 N CB -0.065 38.421 38.487 -0.002 0.000 1.012 396 N HN 0.041 nan 8.380 nan 0.000 0.507 397 M N 1.756 121.357 119.600 0.002 0.000 2.180 397 M HA 0.056 4.536 4.480 -0.000 0.000 0.260 397 M C 1.970 178.287 176.300 0.029 0.000 1.071 397 M CA 2.301 57.612 55.300 0.019 0.000 1.096 397 M CB -0.995 31.620 32.600 0.024 0.000 1.276 397 M HN 0.251 nan 8.290 nan 0.000 0.426 398 A N 0.341 123.172 122.820 0.019 0.000 1.972 398 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 398 A C -0.331 177.262 177.584 0.015 0.000 1.169 398 A CA 1.594 53.638 52.037 0.012 0.000 0.635 398 A CB -2.399 16.606 19.000 0.008 0.000 0.810 398 A HN 0.571 nan 8.150 nan 0.000 0.446 399 P HA -0.211 nan 4.420 nan 0.000 0.216 399 P C 1.777 179.088 177.300 0.017 0.000 1.150 399 P CA 1.465 64.585 63.100 0.033 0.000 0.843 399 P CB -0.228 31.499 31.700 0.045 0.000 0.787 400 L N -1.006 120.225 121.223 0.014 0.000 2.068 400 L HA -0.039 4.301 4.340 -0.000 0.000 0.204 400 L C 2.250 179.122 176.870 0.003 0.000 1.076 400 L CA 1.667 56.509 54.840 0.004 0.000 0.753 400 L CB -1.018 41.048 42.059 0.012 0.000 0.910 400 L HN -0.102 nan 8.230 nan 0.000 0.439 401 C N 0.421 119.738 119.300 0.029 0.000 2.432 401 C HA -0.102 4.358 4.460 -0.000 0.000 0.280 401 C C 2.641 177.577 174.990 -0.091 0.000 1.353 401 C CA 0.855 59.851 59.018 -0.036 0.000 1.766 401 C CB -0.938 26.765 27.740 -0.062 0.000 1.924 401 C HN 0.620 nan 8.230 nan 0.000 0.509 402 E N 1.052 121.215 120.200 -0.061 0.000 2.047 402 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 402 E C 2.331 178.865 176.600 -0.109 0.000 0.987 402 E CA 1.295 57.665 56.400 -0.050 0.000 0.799 402 E CB -0.154 29.545 29.700 -0.002 0.000 0.752 402 E HN 0.602 nan 8.360 nan 0.000 0.449 403 A N 0.902 123.594 122.820 -0.214 0.000 1.972 403 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 403 A C 2.088 179.324 177.584 -0.579 0.000 1.169 403 A CA 0.990 52.636 52.037 -0.653 0.000 0.635 403 A CB -0.434 18.125 19.000 -0.734 0.000 0.810 403 A HN 0.260 nan 8.150 nan 0.000 0.446 404 I N -0.831 119.571 120.570 -0.280 0.000 2.333 404 I HA -0.138 4.032 4.170 -0.000 0.000 0.246 404 I C 2.207 178.251 176.117 -0.122 0.000 1.106 404 I CA 0.676 61.870 61.300 -0.177 0.000 1.411 404 I CB -0.199 37.735 38.000 -0.110 0.000 1.082 404 I HN 0.117 nan 8.210 nan 0.000 0.420 405 V N 1.382 121.225 119.914 -0.118 0.000 2.469 405 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 405 V C 2.650 178.736 176.094 -0.013 0.000 1.064 405 V CA 1.880 64.145 62.300 -0.058 0.000 1.066 405 V CB -0.999 30.788 31.823 -0.060 0.000 0.667 405 V HN 0.499 nan 8.190 nan 0.000 0.461 406 A N 0.102 122.909 122.820 -0.022 0.000 2.121 406 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 406 A C 2.094 179.744 177.584 0.110 0.000 1.154 406 A CA 1.869 53.955 52.037 0.082 0.000 0.679 406 A CB -0.303 18.838 19.000 0.236 0.000 0.795 406 A HN 0.794 nan 8.150 nan 0.000 0.458 407 V N -5.245 114.698 119.914 0.049 0.000 3.477 407 V HA 0.580 4.700 4.120 -0.000 0.000 0.297 407 V C 0.322 176.455 176.094 0.064 0.000 1.433 407 V CA -0.110 62.233 62.300 0.073 0.000 1.052 407 V CB -1.042 30.817 31.823 0.059 0.000 0.895 407 V HN 0.358 nan 8.190 nan 0.000 0.438 408 L N 0.000 121.259 121.223 0.060 0.000 2.949 408 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 408 L CA 0.000 54.890 54.840 0.083 0.000 0.813 408 L CB 0.000 42.106 42.059 0.078 0.000 0.961 408 L HN 0.000 nan 8.230 nan 0.000 0.502