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 2z67_1_D DATA FIRST_RESID 2 DATA SEQUENCE LDFNIEGLIP KNXEKRGELV LNEYLKEIED VFNHRKIPEN GIDDEKIKLF DATA SEQUENCE LKFLSXXDTD KDPKSVRIGE REARTYSKIH EELSSGFCHG IGRSGNLVDP DATA SEQUENCE QPKASGASIX YALTNKILES FFKQLGLNVH AIATPISTGX SISLCLSAAR DATA SEQUENCE KKYGSNVVIY PYASHKSPIK AVSFVGXNXR LVETVLDGDR VYVPVEDIEN DATA SEQUENCE AIKKEIELGN RPCVLSTLTF FPPRNSDDIV EIAKICENYD IPHIINGAYA DATA SEQUENCE IQNNYYLEKL KKAFKYRVDA VVSSSDKNLL TPIGGGLVYS TDAEFIKEIS DATA SEQUENCE LSYPGRASAT PVVNTLVSLL SXGSKNYLEL VKNQKNSKKL LDELLNDLSK DATA SEQUENCE KTGGKFLDVE SPIASCISVN SDPVEIAAKL YNLRVTGPRG IKKTDHFGNC DATA SEQUENCE YLGTYTHDYI VXNAAIGVRT EDIVNSVSKL EKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.846 176.870 -0.041 0.000 1.165 2 L CA 0.000 54.861 54.840 0.035 0.000 0.813 2 L CB 0.000 42.160 42.059 0.169 0.000 0.961 3 D N 3.063 123.441 120.400 -0.038 0.000 2.891 3 D HA 0.633 5.273 4.640 0.000 0.000 0.224 3 D C -1.512 174.742 176.300 -0.076 0.000 1.321 3 D CA -0.028 53.853 54.000 -0.199 0.000 0.929 3 D CB 1.533 42.257 40.800 -0.127 0.000 1.551 3 D HN 0.261 nan 8.370 nan 0.000 0.574 4 F N 1.012 120.961 119.950 -0.002 0.000 2.599 4 F HA 0.542 5.069 4.527 0.000 0.000 0.311 4 F C -0.074 175.725 175.800 -0.001 0.000 1.076 4 F CA -1.367 56.631 58.000 -0.003 0.000 0.937 4 F CB 0.713 39.714 39.000 0.001 0.000 1.282 4 F HN 0.029 nan 8.300 nan 0.000 0.460 5 N N 1.736 120.562 118.700 0.211 0.000 2.423 5 N HA 0.037 4.777 4.740 0.000 0.000 0.275 5 N C -0.176 175.436 175.510 0.170 0.000 1.283 5 N CA 0.394 53.518 53.050 0.123 0.000 0.932 5 N CB 0.370 38.910 38.487 0.089 0.000 1.185 5 N HN 0.806 nan 8.380 nan 0.000 0.483 6 I N 1.983 122.619 120.570 0.109 0.000 4.240 6 I HA 0.175 4.345 4.170 0.000 0.000 0.331 6 I C 0.476 176.628 176.117 0.059 0.000 1.381 6 I CA -0.084 61.290 61.300 0.122 0.000 1.136 6 I CB 0.003 38.085 38.000 0.137 0.000 1.137 6 I HN 0.403 nan 8.210 nan 0.000 0.411 7 E N 0.811 121.032 120.200 0.034 0.000 2.436 7 E HA 0.201 4.551 4.350 0.000 0.000 0.262 7 E C 1.183 177.797 176.600 0.022 0.000 1.063 7 E CA 1.091 57.503 56.400 0.020 0.000 0.944 7 E CB 0.235 29.942 29.700 0.011 0.000 0.950 7 E HN 0.388 nan 8.360 nan 0.000 0.444 8 G N 1.961 110.770 108.800 0.015 0.000 2.168 8 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 8 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 8 G C 0.680 175.590 174.900 0.017 0.000 0.997 8 G CA 0.812 45.921 45.100 0.014 0.000 0.708 8 G HN 0.442 nan 8.290 nan 0.000 0.520 9 L N -2.112 119.124 121.223 0.021 0.000 2.526 9 L HA 0.543 4.883 4.340 0.000 0.000 0.210 9 L C 0.893 177.774 176.870 0.019 0.000 1.048 9 L CA 0.189 55.042 54.840 0.022 0.000 0.852 9 L CB 0.285 42.364 42.059 0.032 0.000 1.128 9 L HN 0.189 nan 8.230 nan 0.000 0.482 10 I N -0.257 120.325 120.570 0.019 0.000 2.934 10 I HA 0.383 4.553 4.170 0.000 0.000 0.306 10 I C -2.224 173.900 176.117 0.011 0.000 1.110 10 I CA -2.338 58.971 61.300 0.016 0.000 1.019 10 I CB 1.987 39.999 38.000 0.020 0.000 1.227 10 I HN -0.161 nan 8.210 nan 0.000 0.434 11 P HA 0.154 nan 4.420 nan 0.000 0.272 11 P C -0.021 177.281 177.300 0.005 0.000 1.223 11 P CA -0.264 62.840 63.100 0.006 0.000 0.784 11 P CB 0.784 32.487 31.700 0.005 0.000 0.923 12 K N 0.902 121.304 120.400 0.002 0.000 2.077 12 K HA -0.187 4.133 4.320 0.000 0.000 0.213 12 K C 1.480 178.079 176.600 -0.000 0.000 1.051 12 K CA 1.461 57.747 56.287 -0.000 0.000 0.929 12 K CB -0.469 32.030 32.500 -0.002 0.000 0.715 12 K HN 0.676 nan 8.250 nan 0.000 0.451 16 K N 0.963 121.358 120.400 -0.008 0.000 2.062 16 K HA 0.011 4.331 4.320 0.000 0.000 0.205 16 K C 2.128 178.725 176.600 -0.004 0.000 1.051 16 K CA 1.231 57.511 56.287 -0.011 0.000 0.941 16 K CB -0.030 32.466 32.500 -0.007 0.000 0.719 16 K HN -0.048 nan 8.250 nan 0.000 0.440 17 R N 0.781 121.283 120.500 0.003 0.000 2.081 17 R HA -0.109 4.231 4.340 0.000 0.000 0.235 17 R C 2.331 178.640 176.300 0.014 0.000 1.131 17 R CA 1.677 57.783 56.100 0.010 0.000 0.960 17 R CB -0.498 29.809 30.300 0.011 0.000 0.856 17 R HN 0.301 nan 8.270 nan 0.000 0.436 18 G N 0.142 108.950 108.800 0.012 0.000 2.450 18 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 18 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 18 G C 1.126 176.035 174.900 0.015 0.000 1.130 18 G CA 0.843 45.955 45.100 0.020 0.000 0.760 18 G HN 0.430 nan 8.290 nan 0.000 0.557 19 E N -0.579 119.616 120.200 -0.008 0.000 2.076 19 E HA 0.011 4.361 4.350 0.000 0.000 0.190 19 E C 2.383 178.985 176.600 0.002 0.000 0.979 19 E CA 0.382 56.766 56.400 -0.028 0.000 0.807 19 E CB -0.125 29.540 29.700 -0.058 0.000 0.761 19 E HN 0.356 nan 8.360 nan 0.000 0.454 20 L N 0.640 121.868 121.223 0.010 0.000 2.012 20 L HA -0.194 4.146 4.340 0.000 0.000 0.210 20 L C 2.216 179.113 176.870 0.044 0.000 1.073 20 L CA 1.289 56.143 54.840 0.023 0.000 0.748 20 L CB -0.178 41.892 42.059 0.020 0.000 0.891 20 L HN -0.034 nan 8.230 nan 0.000 0.431 21 V N -0.411 119.531 119.914 0.047 0.000 2.343 21 V HA -0.265 3.855 4.120 0.000 0.000 0.247 21 V C 2.428 178.583 176.094 0.103 0.000 1.051 21 V CA 1.734 64.074 62.300 0.068 0.000 1.036 21 V CB -0.632 31.220 31.823 0.048 0.000 0.654 21 V HN 0.553 nan 8.190 nan 0.000 0.451 22 L N 1.021 122.296 121.223 0.087 0.000 2.083 22 L HA -0.140 4.200 4.340 0.000 0.000 0.209 22 L C 2.106 179.076 176.870 0.167 0.000 1.083 22 L CA 1.991 56.907 54.840 0.127 0.000 0.752 22 L CB -0.959 41.162 42.059 0.104 0.000 0.899 22 L HN 0.330 nan 8.230 nan 0.000 0.433 23 N N -0.252 118.514 118.700 0.110 0.000 2.171 23 N HA -0.177 4.563 4.740 0.000 0.000 0.184 23 N C 1.830 177.409 175.510 0.116 0.000 1.021 23 N CA 1.295 54.407 53.050 0.104 0.000 0.854 23 N CB -0.214 38.307 38.487 0.057 0.000 0.994 23 N HN 0.437 nan 8.380 nan 0.000 0.426 24 E N 0.370 120.637 120.200 0.111 0.000 2.077 24 E HA -0.162 4.188 4.350 0.000 0.000 0.193 24 E C 1.829 178.500 176.600 0.117 0.000 0.989 24 E CA 0.828 57.286 56.400 0.098 0.000 0.800 24 E CB -0.336 29.417 29.700 0.088 0.000 0.746 24 E HN 0.425 nan 8.360 nan 0.000 0.452 25 Y N 0.328 120.660 120.300 0.052 0.000 2.207 25 Y HA -0.127 4.424 4.550 0.000 0.000 0.287 25 Y C 1.592 177.534 175.900 0.069 0.000 1.156 25 Y CA 1.581 59.714 58.100 0.055 0.000 1.182 25 Y CB 0.012 38.508 38.460 0.060 0.000 0.979 25 Y HN 0.050 nan 8.280 nan 0.000 0.521 26 L N 0.054 121.394 121.223 0.196 0.000 2.554 26 L HA -0.055 4.285 4.340 0.000 0.000 0.226 26 L C 2.184 179.105 176.870 0.084 0.000 1.137 26 L CA 0.394 55.329 54.840 0.158 0.000 0.863 26 L CB -0.332 41.889 42.059 0.270 0.000 0.985 26 L HN 0.065 nan 8.230 nan 0.000 0.451 27 K N 1.205 121.632 120.400 0.045 0.000 2.044 27 K HA -0.226 4.094 4.320 0.000 0.000 0.210 27 K C 1.841 178.440 176.600 -0.002 0.000 1.049 27 K CA 1.700 58.006 56.287 0.031 0.000 0.927 27 K CB -0.068 32.447 32.500 0.025 0.000 0.713 27 K HN 0.283 nan 8.250 nan 0.000 0.443 28 E N -0.390 119.775 120.200 -0.058 0.000 2.160 28 E HA -0.184 4.166 4.350 0.000 0.000 0.195 28 E C 2.029 178.561 176.600 -0.112 0.000 0.991 28 E CA 1.400 57.745 56.400 -0.091 0.000 0.810 28 E CB -0.149 29.466 29.700 -0.142 0.000 0.742 28 E HN 0.364 nan 8.360 nan 0.000 0.466 29 I N 0.690 121.221 120.570 -0.064 0.000 2.406 29 I HA -0.198 3.972 4.170 0.000 0.000 0.249 29 I C 2.588 178.769 176.117 0.107 0.000 1.122 29 I CA 0.832 62.115 61.300 -0.028 0.000 1.431 29 I CB -0.103 38.002 38.000 0.175 0.000 1.087 29 I HN 0.092 nan 8.210 nan 0.000 0.424 30 E N 1.138 121.438 120.200 0.167 0.000 2.110 30 E HA -0.260 4.090 4.350 0.000 0.000 0.193 30 E C 1.508 178.149 176.600 0.068 0.000 0.988 30 E CA 1.462 57.985 56.400 0.205 0.000 0.804 30 E CB 0.120 29.894 29.700 0.124 0.000 0.745 30 E HN 0.385 nan 8.360 nan 0.000 0.458 31 D N -0.063 120.317 120.400 -0.033 0.000 2.178 31 D HA -0.119 4.521 4.640 0.000 0.000 0.202 31 D C 2.021 178.241 176.300 -0.134 0.000 0.974 31 D CA 0.749 54.665 54.000 -0.141 0.000 0.841 31 D CB 0.009 40.819 40.800 0.016 0.000 0.953 31 D HN 0.124 nan 8.370 nan 0.000 0.478 32 V N 0.508 120.330 119.914 -0.154 0.000 2.343 32 V HA -0.225 3.895 4.120 0.000 0.000 0.247 32 V C 2.176 178.183 176.094 -0.145 0.000 1.051 32 V CA 1.322 63.477 62.300 -0.242 0.000 1.036 32 V CB -0.672 30.804 31.823 -0.579 0.000 0.654 32 V HN 0.122 nan 8.190 nan 0.000 0.451 33 F N 0.639 120.593 119.950 0.007 0.000 2.186 33 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 33 F C 2.417 178.207 175.800 -0.016 0.000 1.090 33 F CA 1.435 59.471 58.000 0.060 0.000 1.307 33 F CB -0.261 38.798 39.000 0.099 0.000 1.019 33 F HN 0.229 nan 8.300 nan 0.000 0.489 34 N N -1.341 117.389 118.700 0.050 0.000 2.333 34 N HA -0.082 4.658 4.740 0.000 0.000 0.178 34 N C 1.353 176.798 175.510 -0.108 0.000 1.018 34 N CA 1.050 54.034 53.050 -0.111 0.000 0.882 34 N CB -0.348 37.950 38.487 -0.315 0.000 0.984 34 N HN 0.323 nan 8.380 nan 0.000 0.434 35 H N 0.271 119.377 119.070 0.060 0.000 2.729 35 H HA 0.313 4.869 4.556 0.000 0.000 0.263 35 H C 0.176 175.520 175.328 0.026 0.000 0.961 35 H CA -0.003 56.065 56.048 0.033 0.000 1.217 35 H CB 0.523 30.293 29.762 0.014 0.000 1.447 35 H HN 0.041 nan 8.280 nan 0.000 0.496 36 R N 1.160 121.724 120.500 0.105 0.000 3.405 36 R HA -0.177 4.163 4.340 0.000 0.000 0.258 36 R C -0.457 175.877 176.300 0.056 0.000 1.030 36 R CA 0.641 56.778 56.100 0.062 0.000 0.691 36 R CB -1.503 28.847 30.300 0.082 0.000 1.093 36 R HN 0.316 nan 8.270 nan 0.000 0.448 37 K N 0.301 120.732 120.400 0.052 0.000 2.395 37 K HA 0.428 4.748 4.320 0.000 0.000 0.247 37 K C -0.010 176.594 176.600 0.006 0.000 0.973 37 K CA -1.116 55.193 56.287 0.036 0.000 0.828 37 K CB 2.048 34.572 32.500 0.040 0.000 1.272 37 K HN 0.055 nan 8.250 nan 0.000 0.439 38 I N 4.743 125.321 120.570 0.013 0.000 2.581 38 I HA 0.048 4.218 4.170 0.000 0.000 0.285 38 I C -1.891 174.224 176.117 -0.003 0.000 1.129 38 I CA -1.490 59.811 61.300 0.002 0.000 1.397 38 I CB 0.663 38.699 38.000 0.060 0.000 1.399 38 I HN 0.356 nan 8.210 nan 0.000 0.537 39 P HA 0.020 nan 4.420 nan 0.000 0.269 39 P C 0.024 177.321 177.300 -0.006 0.000 1.215 39 P CA 0.009 63.096 63.100 -0.023 0.000 0.780 39 P CB 0.781 32.449 31.700 -0.054 0.000 0.898 40 E N 0.556 120.754 120.200 -0.003 0.000 2.028 40 E HA -0.089 4.261 4.350 0.000 0.000 0.191 40 E C 0.427 177.031 176.600 0.007 0.000 0.988 40 E CA 0.975 57.378 56.400 0.004 0.000 0.799 40 E CB 0.015 29.715 29.700 -0.001 0.000 0.755 40 E HN 0.505 nan 8.360 nan 0.000 0.447 41 N N 0.469 119.166 118.700 -0.005 0.000 2.456 41 N HA 0.166 4.906 4.740 0.000 0.000 0.288 41 N C -0.228 175.270 175.510 -0.020 0.000 1.059 41 N CA -0.075 52.971 53.050 -0.007 0.000 0.946 41 N CB 1.627 40.107 38.487 -0.012 0.000 1.150 41 N HN 0.021 nan 8.380 nan 0.000 0.479 42 G N 1.300 110.092 108.800 -0.013 0.000 2.414 42 G HA2 0.234 4.194 3.960 0.000 0.000 0.236 42 G HA3 0.234 4.194 3.960 0.000 0.000 0.236 42 G C 0.255 175.127 174.900 -0.047 0.000 1.293 42 G CA -0.236 44.849 45.100 -0.025 0.000 0.869 42 G HN 0.523 nan 8.290 nan 0.000 0.556 43 I N 1.373 121.902 120.570 -0.070 0.000 2.440 43 I HA 0.157 4.327 4.170 0.000 0.000 0.294 43 I C 0.260 176.335 176.117 -0.071 0.000 0.995 43 I CA -0.815 60.429 61.300 -0.093 0.000 1.306 43 I CB 1.621 39.537 38.000 -0.139 0.000 1.407 43 I HN 0.688 nan 8.210 nan 0.000 0.501 44 D N 3.593 123.952 120.400 -0.069 0.000 2.400 44 D HA -0.039 4.601 4.640 0.000 0.000 0.238 44 D C 0.488 176.771 176.300 -0.029 0.000 1.157 44 D CA -0.208 53.770 54.000 -0.037 0.000 0.889 44 D CB 0.789 41.577 40.800 -0.020 0.000 1.199 44 D HN 0.395 nan 8.370 nan 0.000 0.436 45 D N 1.044 121.438 120.400 -0.009 0.000 2.116 45 D HA -0.227 4.413 4.640 0.000 0.000 0.193 45 D C 1.508 177.812 176.300 0.007 0.000 0.998 45 D CA 1.379 55.379 54.000 -0.001 0.000 0.836 45 D CB -0.257 40.545 40.800 0.004 0.000 0.951 45 D HN 0.799 nan 8.370 nan 0.000 0.449 46 E N 0.492 120.705 120.200 0.021 0.000 2.118 46 E HA -0.196 4.154 4.350 0.000 0.000 0.195 46 E C 1.909 178.532 176.600 0.038 0.000 0.992 46 E CA 0.955 57.378 56.400 0.038 0.000 0.804 46 E CB 0.106 29.850 29.700 0.074 0.000 0.741 46 E HN 0.095 nan 8.360 nan 0.000 0.458 47 K N 0.033 120.442 120.400 0.015 0.000 2.217 47 K HA -0.037 4.284 4.320 0.000 0.000 0.202 47 K C 1.922 178.504 176.600 -0.031 0.000 1.051 47 K CA 0.667 56.933 56.287 -0.035 0.000 0.952 47 K CB 0.108 32.508 32.500 -0.166 0.000 0.736 47 K HN 0.172 nan 8.250 nan 0.000 0.453 48 I N 0.614 121.177 120.570 -0.012 0.000 2.500 48 I HA -0.203 3.967 4.170 0.000 0.000 0.252 48 I C 2.015 178.185 176.117 0.089 0.000 1.142 48 I CA 0.898 62.227 61.300 0.049 0.000 1.451 48 I CB -0.053 37.965 38.000 0.029 0.000 1.093 48 I HN 0.059 nan 8.210 nan 0.000 0.430 49 K N 0.473 120.885 120.400 0.020 0.000 2.097 49 K HA -0.170 4.150 4.320 0.000 0.000 0.205 49 K C 2.081 178.634 176.600 -0.078 0.000 1.050 49 K CA 1.138 57.416 56.287 -0.015 0.000 0.938 49 K CB -0.185 32.302 32.500 -0.022 0.000 0.718 49 K HN 0.147 nan 8.250 nan 0.000 0.442 50 L N 0.696 121.848 121.223 -0.118 0.000 2.141 50 L HA -0.115 4.225 4.340 0.000 0.000 0.209 50 L C 1.951 178.476 176.870 -0.575 0.000 1.094 50 L CA 1.361 55.996 54.840 -0.340 0.000 0.763 50 L CB -0.497 41.390 42.059 -0.287 0.000 0.908 50 L HN 0.060 nan 8.230 nan 0.000 0.437 51 F N -0.343 119.388 119.950 -0.365 0.000 2.098 51 F HA -0.150 4.377 4.527 -0.000 0.000 0.294 51 F C 2.012 177.810 175.800 -0.003 0.000 1.107 51 F CA 1.704 59.600 58.000 -0.174 0.000 1.234 51 F CB -0.478 38.452 39.000 -0.117 0.000 1.002 51 F HN 0.009 nan 8.300 nan 0.000 0.472 52 L N 0.275 121.400 121.223 -0.164 0.000 2.131 52 L HA -0.210 4.130 4.340 0.000 0.000 0.210 52 L C 2.447 179.211 176.870 -0.177 0.000 1.092 52 L CA 1.625 56.359 54.840 -0.176 0.000 0.759 52 L CB -0.815 41.234 42.059 -0.017 0.000 0.903 52 L HN 0.134 nan 8.230 nan 0.000 0.435 53 K N 0.693 120.996 120.400 -0.162 0.000 2.057 53 K HA -0.148 4.172 4.320 0.000 0.000 0.207 53 K C 1.926 178.575 176.600 0.081 0.000 1.049 53 K CA 1.621 57.845 56.287 -0.104 0.000 0.931 53 K CB -0.506 31.928 32.500 -0.110 0.000 0.714 53 K HN 0.183 nan 8.250 nan 0.000 0.440 54 F N -0.249 119.702 119.950 0.002 0.000 2.161 54 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 54 F C 1.596 177.414 175.800 0.031 0.000 1.089 54 F CA 0.036 58.065 58.000 0.047 0.000 1.282 54 F CB -0.026 39.070 39.000 0.159 0.000 1.010 54 F HN 0.031 nan 8.300 nan 0.000 0.485 55 L N -0.149 121.194 121.223 0.199 0.000 2.162 55 L HA -0.050 4.290 4.340 0.000 0.000 0.205 55 L C 1.810 178.812 176.870 0.220 0.000 1.086 55 L CA 0.751 55.709 54.840 0.197 0.000 0.778 55 L CB -1.265 40.901 42.059 0.179 0.000 0.928 55 L HN 0.000 nan 8.230 nan 0.000 0.446 60 T N -0.017 114.583 114.554 0.075 0.000 2.721 60 T HA -0.174 4.176 4.350 0.000 0.000 0.268 60 T C 1.130 175.896 174.700 0.111 0.000 1.038 60 T CA 1.838 63.977 62.100 0.065 0.000 1.145 60 T CB -0.162 68.710 68.868 0.008 0.000 0.858 60 T HN 0.556 nan 8.240 nan 0.000 0.459 61 D N 0.084 120.596 120.400 0.187 0.000 2.352 61 D HA -0.021 4.619 4.640 0.000 0.000 0.232 61 D C 1.316 177.654 176.300 0.064 0.000 1.055 61 D CA 0.476 54.552 54.000 0.127 0.000 0.891 61 D CB 0.017 40.873 40.800 0.095 0.000 0.897 61 D HN 0.178 nan 8.370 nan 0.000 0.529 62 K N 0.197 120.634 120.400 0.061 0.000 2.358 62 K HA 0.092 4.412 4.320 0.000 0.000 0.200 62 K C -0.102 176.513 176.600 0.025 0.000 1.030 62 K CA -0.300 56.007 56.287 0.034 0.000 1.097 62 K CB 0.408 32.928 32.500 0.033 0.000 0.862 62 K HN -0.019 nan 8.250 nan 0.000 0.534 63 D N 1.352 121.770 120.400 0.031 0.000 2.339 63 D HA 0.031 4.671 4.640 0.000 0.000 0.256 63 D C -1.480 174.829 176.300 0.015 0.000 1.214 63 D CA -1.739 52.273 54.000 0.021 0.000 0.877 63 D CB 1.310 42.124 40.800 0.022 0.000 1.111 63 D HN 0.018 nan 8.370 nan 0.000 0.478 64 P HA -0.028 nan 4.420 nan 0.000 0.229 64 P C 0.549 177.852 177.300 0.005 0.000 1.160 64 P CA 0.567 63.669 63.100 0.005 0.000 0.777 64 P CB 0.543 32.243 31.700 0.001 0.000 0.814 65 K N 0.239 120.643 120.400 0.006 0.000 2.374 65 K HA 0.107 4.427 4.320 0.000 0.000 0.196 65 K C 0.856 177.460 176.600 0.008 0.000 1.023 65 K CA -0.036 56.255 56.287 0.005 0.000 1.103 65 K CB 0.319 32.821 32.500 0.004 0.000 0.848 65 K HN 0.148 nan 8.250 nan 0.000 0.528 66 S N 0.207 115.914 115.700 0.012 0.000 2.562 66 S HA 0.257 4.727 4.470 0.000 0.000 0.275 66 S C 0.182 174.791 174.600 0.015 0.000 1.281 66 S CA -0.897 57.312 58.200 0.014 0.000 1.045 66 S CB 1.502 64.714 63.200 0.020 0.000 0.962 66 S HN -0.129 nan 8.310 nan 0.000 0.503 67 V N 4.329 124.251 119.914 0.014 0.000 2.389 67 V HA 0.321 4.441 4.120 0.000 0.000 0.264 67 V C 0.436 176.541 176.094 0.019 0.000 1.049 67 V CA -0.489 61.820 62.300 0.014 0.000 0.932 67 V CB 0.026 31.856 31.823 0.011 0.000 1.011 67 V HN 0.843 nan 8.190 nan 0.000 0.475 68 R N 6.156 126.669 120.500 0.021 0.000 2.204 68 R HA 0.506 4.846 4.340 0.000 0.000 0.341 68 R C 0.272 176.588 176.300 0.025 0.000 1.035 68 R CA -0.232 55.885 56.100 0.028 0.000 0.887 68 R CB 0.572 30.892 30.300 0.033 0.000 1.114 68 R HN 0.863 nan 8.270 nan 0.000 0.473 69 I N -1.357 119.228 120.570 0.025 0.000 3.426 69 I HA 0.405 4.575 4.170 0.000 0.000 0.329 69 I C 0.419 176.551 176.117 0.024 0.000 1.553 69 I CA -0.739 60.574 61.300 0.022 0.000 1.019 69 I CB 1.008 39.018 38.000 0.017 0.000 1.376 69 I HN 0.418 nan 8.210 nan 0.000 0.525 70 G N 0.629 109.448 108.800 0.032 0.000 2.557 70 G HA2 0.188 4.148 3.960 0.000 0.000 0.292 70 G HA3 0.188 4.148 3.960 0.000 0.000 0.292 70 G C 0.376 175.297 174.900 0.034 0.000 1.237 70 G CA -0.135 44.986 45.100 0.035 0.000 0.978 70 G HN 0.190 nan 8.290 nan 0.000 0.498 71 E N -0.804 119.417 120.200 0.034 0.000 2.230 71 E HA -0.003 4.347 4.350 0.000 0.000 0.192 71 E C 1.017 177.638 176.600 0.035 0.000 0.987 71 E CA 0.309 56.727 56.400 0.030 0.000 0.841 71 E CB 0.255 29.971 29.700 0.027 0.000 0.783 71 E HN 0.432 nan 8.360 nan 0.000 0.481 72 R N 0.593 121.124 120.500 0.052 0.000 2.629 72 R HA 0.115 4.455 4.340 0.000 0.000 0.275 72 R C 0.039 176.400 176.300 0.101 0.000 1.719 72 R CA -0.025 56.111 56.100 0.060 0.000 1.472 72 R CB 0.324 30.666 30.300 0.069 0.000 1.237 72 R HN -0.252 nan 8.270 nan 0.000 0.589 73 E N 2.112 122.351 120.200 0.066 0.000 2.481 73 E HA 0.209 4.559 4.350 0.000 0.000 0.195 73 E C 0.297 176.882 176.600 -0.026 0.000 1.047 73 E CA 1.007 57.459 56.400 0.086 0.000 0.867 73 E CB 0.553 30.286 29.700 0.054 0.000 0.858 73 E HN 0.662 nan 8.360 nan 0.000 0.513 74 A N 0.610 123.352 122.820 -0.130 0.000 2.914 74 A HA -0.266 4.054 4.320 0.000 0.000 0.280 74 A C -0.009 177.466 177.584 -0.183 0.000 1.447 74 A CA 0.922 52.777 52.037 -0.303 0.000 0.759 74 A CB -2.119 16.327 19.000 -0.923 0.000 1.034 74 A HN 0.216 nan 8.150 nan 0.000 0.529 75 R N 0.285 120.735 120.500 -0.084 0.000 2.490 75 R HA 0.511 4.851 4.340 0.000 0.000 0.280 75 R C 0.724 177.007 176.300 -0.029 0.000 1.077 75 R CA 0.743 56.822 56.100 -0.035 0.000 1.065 75 R CB 0.689 30.993 30.300 0.007 0.000 1.003 75 R HN 0.755 nan 8.270 nan 0.000 0.470 76 T N -1.417 113.141 114.554 0.007 0.000 2.893 76 T HA 0.202 4.552 4.350 0.000 0.000 0.291 76 T C 0.112 174.936 174.700 0.206 0.000 1.028 76 T CA -0.769 61.368 62.100 0.061 0.000 0.995 76 T CB 1.255 70.150 68.868 0.045 0.000 1.051 76 T HN 0.550 nan 8.240 nan 0.000 0.470 77 Y N 2.210 122.655 120.300 0.241 0.000 2.201 77 Y HA 0.307 4.857 4.550 0.000 0.000 0.292 77 Y C 1.693 177.656 175.900 0.106 0.000 1.119 77 Y CA 1.313 59.512 58.100 0.164 0.000 1.127 77 Y CB 0.058 38.609 38.460 0.150 0.000 1.019 77 Y HN 0.791 nan 8.280 nan 0.000 0.514 78 S N -0.113 115.691 115.700 0.174 0.000 2.654 78 S HA 0.212 4.682 4.470 0.000 0.000 0.283 78 S C 0.907 175.442 174.600 -0.108 0.000 1.180 78 S CA -0.802 57.323 58.200 -0.125 0.000 1.021 78 S CB 1.085 64.088 63.200 -0.328 0.000 1.018 78 S HN 0.187 nan 8.310 nan 0.000 0.532 79 K N 2.594 122.935 120.400 -0.099 0.000 2.148 79 K HA 0.077 4.397 4.320 0.000 0.000 0.204 79 K C 1.809 178.371 176.600 -0.063 0.000 1.050 79 K CA 1.052 57.303 56.287 -0.060 0.000 0.942 79 K CB -0.549 31.915 32.500 -0.060 0.000 0.724 79 K HN 0.699 nan 8.250 nan 0.000 0.446 80 I N 0.986 121.482 120.570 -0.123 0.000 2.399 80 I HA -0.296 3.874 4.170 0.000 0.000 0.254 80 I C 2.154 178.238 176.117 -0.056 0.000 1.146 80 I CA 1.141 62.376 61.300 -0.109 0.000 1.412 80 I CB -0.450 37.458 38.000 -0.153 0.000 1.076 80 I HN 0.210 nan 8.210 nan 0.000 0.432 81 H N 0.934 120.004 119.070 0.001 0.000 2.357 81 H HA -0.112 4.444 4.556 0.000 0.000 0.301 81 H C 2.085 177.401 175.328 -0.020 0.000 1.082 81 H CA 1.309 57.356 56.048 -0.001 0.000 1.342 81 H CB -0.276 29.491 29.762 0.008 0.000 1.389 81 H HN 0.448 nan 8.280 nan 0.000 0.511 82 E N 0.567 120.821 120.200 0.090 0.000 2.150 82 E HA -0.125 4.225 4.350 0.000 0.000 0.193 82 E C 2.052 178.638 176.600 -0.024 0.000 0.985 82 E CA 0.659 57.063 56.400 0.007 0.000 0.814 82 E CB 0.109 29.795 29.700 -0.023 0.000 0.752 82 E HN 0.593 nan 8.360 nan 0.000 0.466 83 E N 0.600 120.793 120.200 -0.011 0.000 2.047 83 E HA -0.139 4.211 4.350 0.000 0.000 0.191 83 E C 2.172 178.770 176.600 -0.003 0.000 0.987 83 E CA 0.787 57.175 56.400 -0.019 0.000 0.799 83 E CB -0.032 29.657 29.700 -0.018 0.000 0.752 83 E HN 0.261 nan 8.360 nan 0.000 0.449 84 L N 0.971 122.208 121.223 0.024 0.000 2.141 84 L HA -0.090 4.250 4.340 0.000 0.000 0.209 84 L C 2.463 179.359 176.870 0.044 0.000 1.094 84 L CA 1.140 56.003 54.840 0.038 0.000 0.763 84 L CB -0.444 41.651 42.059 0.061 0.000 0.908 84 L HN 0.159 nan 8.230 nan 0.000 0.437 85 S N -2.088 113.637 115.700 0.042 0.000 2.575 85 S HA 0.005 4.475 4.470 0.000 0.000 0.215 85 S C 1.259 175.882 174.600 0.039 0.000 0.966 85 S CA 0.353 58.588 58.200 0.058 0.000 0.911 85 S CB 0.398 63.628 63.200 0.049 0.000 0.780 85 S HN 0.358 nan 8.310 nan 0.000 0.514 86 S N 0.032 115.711 115.700 -0.034 0.000 3.380 86 S HA -0.179 4.291 4.470 0.000 0.000 0.300 86 S C 1.273 175.603 174.600 -0.451 0.000 1.255 86 S CA 1.362 59.477 58.200 -0.142 0.000 0.963 86 S CB -1.750 61.451 63.200 0.001 0.000 1.106 86 S HN 2.336 nan 8.310 nan 0.000 0.629 87 G N -0.844 107.754 108.800 -0.336 0.000 2.176 87 G HA2 -0.270 3.690 3.960 0.000 0.000 0.232 87 G HA3 -0.270 3.690 3.960 0.000 0.000 0.232 87 G C 0.039 174.695 174.900 -0.407 0.000 0.986 87 G CA 0.103 44.964 45.100 -0.398 0.000 0.643 87 G HN 0.899 nan 8.290 nan 0.000 0.522 88 F N 1.703 121.650 119.950 -0.005 0.000 2.560 88 F HA 0.334 4.861 4.527 0.000 0.000 0.338 88 F C 1.971 177.767 175.800 -0.007 0.000 1.201 88 F CA -0.624 57.377 58.000 0.001 0.000 1.291 88 F CB -0.023 38.967 39.000 -0.018 0.000 1.627 88 F HN 0.130 nan 8.300 nan 0.000 0.588 89 C N -0.592 118.763 119.300 0.091 0.000 2.432 89 C HA -0.156 4.304 4.460 0.000 0.000 0.282 89 C C 2.353 177.308 174.990 -0.058 0.000 1.388 89 C CA 0.580 59.588 59.018 -0.015 0.000 1.777 89 C CB -1.065 26.619 27.740 -0.093 0.000 1.882 89 C HN 0.629 nan 8.230 nan 0.000 0.520 90 H N 0.574 119.687 119.070 0.072 0.000 2.547 90 H HA 0.227 4.783 4.556 0.000 0.000 0.274 90 H C 1.654 177.000 175.328 0.030 0.000 1.024 90 H CA 0.989 57.064 56.048 0.046 0.000 1.155 90 H CB -0.470 29.323 29.762 0.050 0.000 1.344 90 H HN 0.605 nan 8.280 nan 0.000 0.598 91 G N 1.241 110.111 108.800 0.117 0.000 2.578 91 G HA2 -0.312 3.648 3.960 0.000 0.000 0.275 91 G HA3 -0.312 3.648 3.960 0.000 0.000 0.275 91 G C -0.285 174.608 174.900 -0.011 0.000 1.271 91 G CA 0.131 45.255 45.100 0.041 0.000 0.941 91 G HN 0.289 nan 8.290 nan 0.000 0.564 92 I N 1.181 121.700 120.570 -0.086 0.000 2.785 92 I HA 0.684 4.854 4.170 0.000 0.000 0.302 92 I C 0.906 176.990 176.117 -0.055 0.000 1.069 92 I CA 1.104 62.321 61.300 -0.138 0.000 1.045 92 I CB 1.508 39.278 38.000 -0.384 0.000 1.236 92 I HN 2.509 nan 8.210 nan 0.000 0.429 93 G N 4.464 113.283 108.800 0.031 0.000 2.916 93 G HA2 -0.216 3.744 3.960 0.000 0.000 0.533 93 G HA3 -0.216 3.744 3.960 0.000 0.000 0.533 93 G C -0.319 174.593 174.900 0.021 0.000 1.516 93 G CA -0.436 44.694 45.100 0.050 0.000 0.944 93 G HN 0.791 nan 8.290 nan 0.000 0.555 94 R N -0.331 120.182 120.500 0.021 0.000 2.549 94 R HA 0.560 4.900 4.340 0.000 0.000 0.267 94 R C 1.151 177.472 176.300 0.036 0.000 1.045 94 R CA 0.120 56.232 56.100 0.020 0.000 1.115 94 R CB 0.803 31.109 30.300 0.009 0.000 1.121 94 R HN 0.880 nan 8.270 nan 0.000 0.543 95 S N 0.483 116.209 115.700 0.043 0.000 2.596 95 S HA 0.084 4.554 4.470 0.000 0.000 0.298 95 S C 0.842 175.482 174.600 0.066 0.000 1.255 95 S CA 1.166 59.403 58.200 0.062 0.000 1.083 95 S CB -0.136 63.094 63.200 0.051 0.000 0.837 95 S HN 0.855 nan 8.310 nan 0.000 0.499 96 G N 3.546 112.409 108.800 0.105 0.000 2.179 96 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 96 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 96 G C -0.062 174.885 174.900 0.079 0.000 1.010 96 G CA 0.365 45.527 45.100 0.103 0.000 0.736 96 G HN 1.028 nan 8.290 nan 0.000 0.513 97 N N -0.945 117.796 118.700 0.069 0.000 2.875 97 N HA 0.265 5.005 4.740 0.000 0.000 0.253 97 N C 1.144 176.664 175.510 0.017 0.000 1.296 97 N CA -0.429 52.640 53.050 0.032 0.000 0.816 97 N CB 0.392 38.884 38.487 0.008 0.000 1.504 97 N HN -0.012 nan 8.380 nan 0.000 0.582 98 L N 0.897 122.127 121.223 0.011 0.000 1.955 98 L HA -0.072 4.268 4.340 0.000 0.000 0.213 98 L C 1.749 178.651 176.870 0.054 0.000 1.072 98 L CA 1.226 56.087 54.840 0.035 0.000 0.755 98 L CB -0.205 41.873 42.059 0.032 0.000 0.888 98 L HN 0.379 nan 8.230 nan 0.000 0.432 99 V N -0.518 119.334 119.914 -0.103 0.000 3.590 99 V HA -0.084 4.036 4.120 0.000 0.000 0.272 99 V C 0.062 176.060 176.094 -0.160 0.000 1.233 99 V CA 0.382 62.516 62.300 -0.276 0.000 1.182 99 V CB -0.765 30.891 31.823 -0.278 0.000 0.901 99 V HN 0.285 nan 8.190 nan 0.000 0.485 100 D N 1.503 121.861 120.400 -0.071 0.000 2.233 100 D HA 0.299 4.939 4.640 0.000 0.000 0.240 100 D C -2.418 173.870 176.300 -0.020 0.000 1.074 100 D CA -2.250 51.723 54.000 -0.045 0.000 0.838 100 D CB 1.709 42.493 40.800 -0.028 0.000 1.124 100 D HN 0.163 nan 8.370 nan 0.000 0.475 101 P HA -0.030 nan 4.420 nan 0.000 0.264 101 P C -0.476 176.819 177.300 -0.009 0.000 1.193 101 P CA -0.177 62.917 63.100 -0.009 0.000 0.763 101 P CB 0.595 32.287 31.700 -0.014 0.000 0.810 102 Q N 5.373 125.168 119.800 -0.007 0.000 2.377 102 Q HA 0.146 4.486 4.340 0.000 0.000 0.249 102 Q C -1.328 174.643 176.000 -0.049 0.000 1.005 102 Q CA -2.272 53.515 55.803 -0.026 0.000 0.912 102 Q CB 1.140 29.864 28.738 -0.024 0.000 1.223 102 Q HN 0.366 nan 8.270 nan 0.000 0.459 103 P HA -0.189 nan 4.420 nan 0.000 0.218 103 P C 0.374 177.618 177.300 -0.093 0.000 1.146 103 P CA 1.330 64.397 63.100 -0.055 0.000 0.813 103 P CB 0.477 32.151 31.700 -0.042 0.000 0.778 104 K N -1.016 119.285 120.400 -0.165 0.000 2.305 104 K HA 0.115 4.435 4.320 0.000 0.000 0.199 104 K C 2.025 178.410 176.600 -0.359 0.000 1.047 104 K CA 0.681 56.779 56.287 -0.315 0.000 0.976 104 K CB 0.003 32.182 32.500 -0.536 0.000 0.765 104 K HN 0.077 nan 8.250 nan 0.000 0.474 105 A N 0.129 122.826 122.820 -0.204 0.000 2.109 105 A HA 0.052 4.372 4.320 0.000 0.000 0.220 105 A C 1.508 179.096 177.584 0.007 0.000 1.613 105 A CA 1.150 53.155 52.037 -0.053 0.000 0.620 105 A CB -0.369 18.632 19.000 0.001 0.000 1.212 105 A HN 0.135 nan 8.150 nan 0.000 0.508 106 S N -3.164 112.542 115.700 0.010 0.000 1.466 106 S HA -0.217 4.253 4.470 0.000 0.000 0.244 106 S C 1.665 176.299 174.600 0.057 0.000 0.723 106 S CA 2.106 60.321 58.200 0.024 0.000 1.234 106 S CB -2.057 61.154 63.200 0.018 0.000 1.451 106 S HN 1.671 nan 8.310 nan 0.000 0.507 107 G N 0.713 109.576 108.800 0.104 0.000 2.395 107 G HA2 0.318 4.278 3.960 0.000 0.000 0.214 107 G HA3 0.318 4.278 3.960 0.000 0.000 0.214 107 G C 1.693 176.663 174.900 0.116 0.000 1.177 107 G CA 1.087 46.291 45.100 0.174 0.000 0.794 107 G HN 1.258 nan 8.290 nan 0.000 0.532 108 A N 0.729 123.578 122.820 0.048 0.000 1.972 108 A HA 0.055 4.375 4.320 0.000 0.000 0.219 108 A C 2.631 180.088 177.584 -0.212 0.000 1.169 108 A CA 2.182 54.004 52.037 -0.358 0.000 0.635 108 A CB -0.439 18.448 19.000 -0.189 0.000 0.810 108 A HN 0.293 nan 8.150 nan 0.000 0.446 109 S N -0.492 115.182 115.700 -0.044 0.000 2.406 109 S HA 0.094 4.564 4.470 0.000 0.000 0.228 109 S C 1.014 175.635 174.600 0.035 0.000 1.020 109 S CA 0.303 58.516 58.200 0.022 0.000 0.965 109 S CB -0.371 62.841 63.200 0.020 0.000 0.798 109 S HN 0.514 nan 8.310 nan 0.000 0.488 113 A N 1.514 124.375 122.820 0.069 0.000 1.902 113 A HA -0.071 4.249 4.320 0.000 0.000 0.217 113 A C 2.063 179.675 177.584 0.046 0.000 1.181 113 A CA 1.936 53.966 52.037 -0.012 0.000 0.623 113 A CB -0.886 18.114 19.000 0.001 0.000 0.818 113 A HN 0.426 nan 8.150 nan 0.000 0.443 114 L N -0.925 120.355 121.223 0.094 0.000 2.093 114 L HA -0.139 4.201 4.340 0.000 0.000 0.208 114 L C 2.750 179.676 176.870 0.094 0.000 1.085 114 L CA 1.703 56.609 54.840 0.110 0.000 0.755 114 L CB -0.849 41.310 42.059 0.168 0.000 0.904 114 L HN 0.338 nan 8.230 nan 0.000 0.435 115 T N -0.400 114.221 114.554 0.113 0.000 2.788 115 T HA -0.125 4.225 4.350 0.000 0.000 0.268 115 T C 1.678 176.430 174.700 0.086 0.000 1.044 115 T CA 1.257 63.417 62.100 0.101 0.000 1.139 115 T CB -0.178 68.771 68.868 0.136 0.000 0.867 115 T HN 0.303 nan 8.240 nan 0.000 0.454 116 N N 0.697 119.446 118.700 0.082 0.000 2.270 116 N HA 0.009 4.749 4.740 0.000 0.000 0.181 116 N C 1.857 177.412 175.510 0.074 0.000 1.016 116 N CA 0.748 53.837 53.050 0.064 0.000 0.870 116 N CB -0.144 38.334 38.487 -0.015 0.000 0.979 116 N HN 0.161 nan 8.380 nan 0.000 0.431 117 K N 1.371 121.808 120.400 0.061 0.000 2.026 117 K HA 0.114 4.434 4.320 0.000 0.000 0.208 117 K C 1.970 178.611 176.600 0.068 0.000 1.048 117 K CA 0.671 56.998 56.287 0.066 0.000 0.929 117 K CB -0.462 32.075 32.500 0.062 0.000 0.713 117 K HN 0.172 nan 8.250 nan 0.000 0.439 118 I N 0.236 120.836 120.570 0.051 0.000 2.315 118 I HA -0.236 3.934 4.170 0.000 0.000 0.248 118 I C 2.037 178.181 176.117 0.044 0.000 1.117 118 I CA 0.483 61.802 61.300 0.031 0.000 1.404 118 I CB -0.218 37.776 38.000 -0.011 0.000 1.071 118 I HN 0.084 nan 8.210 nan 0.000 0.419 119 L N 1.121 122.373 121.223 0.048 0.000 1.994 119 L HA -0.207 4.133 4.340 0.000 0.000 0.208 119 L C 2.402 179.403 176.870 0.219 0.000 1.071 119 L CA 1.930 56.803 54.840 0.056 0.000 0.745 119 L CB -0.627 41.491 42.059 0.099 0.000 0.892 119 L HN 0.182 nan 8.230 nan 0.000 0.431 120 E N -1.026 119.317 120.200 0.238 0.000 2.085 120 E HA -0.262 4.088 4.350 0.000 0.000 0.194 120 E C 2.252 178.965 176.600 0.189 0.000 0.994 120 E CA 1.434 57.987 56.400 0.256 0.000 0.801 120 E CB -0.316 29.469 29.700 0.142 0.000 0.743 120 E HN 0.595 nan 8.360 nan 0.000 0.453 121 S N 0.421 116.196 115.700 0.125 0.000 2.368 121 S HA -0.201 4.269 4.470 0.000 0.000 0.225 121 S C 1.809 176.451 174.600 0.070 0.000 1.030 121 S CA 1.053 59.299 58.200 0.078 0.000 0.999 121 S CB -0.349 62.886 63.200 0.059 0.000 0.844 121 S HN 0.368 nan 8.310 nan 0.000 0.459 122 F N 1.141 121.029 119.950 -0.104 0.000 2.126 122 F HA -0.039 4.488 4.527 0.000 0.000 0.299 122 F C 1.670 177.336 175.800 -0.225 0.000 1.096 122 F CA 1.677 59.542 58.000 -0.226 0.000 1.255 122 F CB -0.669 38.102 39.000 -0.383 0.000 0.997 122 F HN 0.302 nan 8.300 nan 0.000 0.479 123 F N 0.671 120.563 119.950 -0.096 0.000 2.171 123 F HA -0.167 4.360 4.527 0.000 0.000 0.300 123 F C 2.558 178.235 175.800 -0.204 0.000 1.090 123 F CA 1.675 59.549 58.000 -0.210 0.000 1.293 123 F CB -0.480 38.444 39.000 -0.127 0.000 1.013 123 F HN -0.115 nan 8.300 nan 0.000 0.486 124 K N -0.019 120.407 120.400 0.044 0.000 2.211 124 K HA -0.177 4.143 4.320 0.000 0.000 0.203 124 K C 2.005 178.565 176.600 -0.067 0.000 1.050 124 K CA 0.953 57.233 56.287 -0.012 0.000 0.945 124 K CB 0.040 32.534 32.500 -0.009 0.000 0.732 124 K HN 0.206 nan 8.250 nan 0.000 0.451 125 Q N 0.165 119.882 119.800 -0.138 0.000 2.167 125 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 125 Q C 1.768 177.657 176.000 -0.185 0.000 0.970 125 Q CA 0.947 56.652 55.803 -0.164 0.000 0.855 125 Q CB 0.123 28.725 28.738 -0.226 0.000 0.911 125 Q HN 0.387 nan 8.270 nan 0.000 0.438 126 L N -0.687 120.384 121.223 -0.253 0.000 2.592 126 L HA 0.179 4.519 4.340 0.000 0.000 0.227 126 L C 0.948 177.789 176.870 -0.049 0.000 1.127 126 L CA 0.436 55.168 54.840 -0.180 0.000 0.884 126 L CB -0.029 41.861 42.059 -0.283 0.000 1.065 126 L HN 0.330 nan 8.230 nan 0.000 0.457 127 G N 0.625 109.407 108.800 -0.031 0.000 2.141 127 G HA2 -0.244 3.717 3.960 0.000 0.000 0.231 127 G HA3 -0.244 3.717 3.960 0.000 0.000 0.231 127 G C 0.026 174.952 174.900 0.043 0.000 0.984 127 G CA -0.378 44.726 45.100 0.006 0.000 0.660 127 G HN 0.214 nan 8.290 nan 0.000 0.525 128 L N 1.268 122.530 121.223 0.066 0.000 2.295 128 L HA 0.404 4.744 4.340 0.000 0.000 0.281 128 L C -0.486 176.363 176.870 -0.035 0.000 1.018 128 L CA -0.964 53.921 54.840 0.075 0.000 0.841 128 L CB 1.266 43.426 42.059 0.167 0.000 1.218 128 L HN -0.018 nan 8.230 nan 0.000 0.424 129 N N 4.190 122.829 118.700 -0.103 0.000 2.555 129 N HA 0.260 5.000 4.740 0.000 0.000 0.244 129 N C -0.348 174.967 175.510 -0.325 0.000 1.114 129 N CA 0.092 53.039 53.050 -0.172 0.000 0.963 129 N CB 1.202 39.600 38.487 -0.148 0.000 1.276 129 N HN 0.374 nan 8.380 nan 0.000 0.510 130 V N -0.757 118.946 119.914 -0.352 0.000 3.158 130 V HA 0.521 4.641 4.120 0.000 0.000 0.311 130 V C -0.354 175.515 176.094 -0.376 0.000 1.181 130 V CA -1.000 61.027 62.300 -0.456 0.000 1.054 130 V CB 2.464 33.983 31.823 -0.508 0.000 1.085 130 V HN 0.389 nan 8.190 nan 0.000 0.446 131 H N 1.072 120.064 119.070 -0.130 0.000 2.488 131 H HA 0.845 5.401 4.556 -0.000 0.000 0.322 131 H C 0.053 175.375 175.328 -0.010 0.000 1.078 131 H CA 0.442 56.462 56.048 -0.048 0.000 1.260 131 H CB 1.627 31.367 29.762 -0.036 0.000 1.425 131 H HN 1.144 nan 8.280 nan 0.000 0.471 132 A N 4.063 126.980 122.820 0.162 0.000 2.423 132 A HA 0.759 5.079 4.320 0.000 0.000 0.304 132 A C -0.695 176.992 177.584 0.171 0.000 1.104 132 A CA -0.653 51.507 52.037 0.204 0.000 0.757 132 A CB 1.511 20.702 19.000 0.318 0.000 1.313 132 A HN 0.645 nan 8.150 nan 0.000 0.423 133 I N 0.695 121.380 120.570 0.192 0.000 2.644 133 I HA 0.473 4.643 4.170 0.000 0.000 0.291 133 I C 0.164 176.397 176.117 0.192 0.000 1.180 133 I CA -0.577 60.802 61.300 0.131 0.000 1.040 133 I CB 2.093 40.133 38.000 0.066 0.000 1.255 133 I HN 0.800 nan 8.210 nan 0.000 0.422 134 A N 4.003 126.954 122.820 0.219 0.000 2.328 134 A HA 0.672 4.992 4.320 0.000 0.000 0.284 134 A C 0.132 177.844 177.584 0.213 0.000 1.160 134 A CA -0.249 51.910 52.037 0.202 0.000 0.818 134 A CB 0.333 19.438 19.000 0.174 0.000 1.087 134 A HN 0.682 nan 8.150 nan 0.000 0.504 135 T N 0.697 115.333 114.554 0.137 0.000 2.824 135 T HA 0.616 4.966 4.350 0.000 0.000 0.280 135 T C -2.294 172.428 174.700 0.035 0.000 0.995 135 T CA -1.904 60.256 62.100 0.100 0.000 1.009 135 T CB 1.775 70.711 68.868 0.113 0.000 0.955 135 T HN 0.407 nan 8.240 nan 0.000 0.452 136 P HA 0.229 nan 4.420 nan 0.000 0.259 136 P C -0.099 177.222 177.300 0.035 0.000 1.480 136 P CA -0.121 62.951 63.100 -0.048 0.000 0.842 136 P CB -0.623 30.987 31.700 -0.151 0.000 1.513 137 I N -4.476 116.138 120.570 0.074 0.000 3.191 137 I HA 0.497 4.667 4.170 0.000 0.000 0.313 137 I C 0.276 176.428 176.117 0.059 0.000 1.193 137 I CA -1.575 59.776 61.300 0.085 0.000 0.968 137 I CB 1.813 39.895 38.000 0.137 0.000 1.262 137 I HN -0.262 nan 8.210 nan 0.000 0.456 138 S N 0.401 116.124 115.700 0.037 0.000 2.572 138 S HA -0.048 4.422 4.470 0.000 0.000 0.262 138 S C 1.297 175.919 174.600 0.037 0.000 1.375 138 S CA 0.450 58.670 58.200 0.033 0.000 0.996 138 S CB 0.669 63.880 63.200 0.018 0.000 0.892 138 S HN 1.011 nan 8.310 nan 0.000 0.562 139 T N -0.252 114.326 114.554 0.039 0.000 2.904 139 T HA 0.165 4.515 4.350 0.000 0.000 0.267 139 T C 1.120 175.833 174.700 0.022 0.000 1.059 139 T CA 0.834 62.957 62.100 0.039 0.000 1.137 139 T CB -1.277 67.611 68.868 0.032 0.000 0.879 139 T HN 0.985 nan 8.240 nan 0.000 0.467 143 I N 2.456 123.058 120.570 0.053 0.000 2.226 143 I HA -0.172 3.998 4.170 0.000 0.000 0.245 143 I C 2.255 178.424 176.117 0.087 0.000 1.100 143 I CA 1.393 62.735 61.300 0.070 0.000 1.374 143 I CB -0.376 37.663 38.000 0.064 0.000 1.057 143 I HN 0.249 nan 8.210 nan 0.000 0.413 144 S N 0.976 116.722 115.700 0.076 0.000 2.365 144 S HA -0.196 4.274 4.470 0.000 0.000 0.225 144 S C 1.920 176.588 174.600 0.113 0.000 1.039 144 S CA 1.411 59.681 58.200 0.117 0.000 1.033 144 S CB -0.389 62.892 63.200 0.135 0.000 0.887 144 S HN 0.213 nan 8.310 nan 0.000 0.447 145 L N 1.060 122.336 121.223 0.088 0.000 2.042 145 L HA -0.151 4.189 4.340 0.000 0.000 0.210 145 L C 2.577 179.471 176.870 0.040 0.000 1.076 145 L CA 1.406 56.287 54.840 0.069 0.000 0.749 145 L CB -1.123 40.984 42.059 0.080 0.000 0.893 145 L HN 0.401 nan 8.230 nan 0.000 0.432 146 C N -1.144 118.200 119.300 0.074 0.000 2.462 146 C HA -0.134 4.326 4.460 0.000 0.000 0.278 146 C C 2.737 177.848 174.990 0.201 0.000 1.253 146 C CA 0.299 59.395 59.018 0.131 0.000 1.713 146 C CB -0.936 26.932 27.740 0.213 0.000 2.049 146 C HN 0.459 nan 8.230 nan 0.000 0.477 147 L N 0.821 122.147 121.223 0.172 0.000 2.081 147 L HA -0.195 4.145 4.340 0.000 0.000 0.212 147 L C 2.755 179.712 176.870 0.145 0.000 1.080 147 L CA 1.911 56.852 54.840 0.169 0.000 0.754 147 L CB -0.767 41.371 42.059 0.132 0.000 0.893 147 L HN 0.430 nan 8.230 nan 0.000 0.433 148 S N -0.631 115.131 115.700 0.103 0.000 2.406 148 S HA -0.076 4.394 4.470 0.000 0.000 0.228 148 S C 2.063 176.685 174.600 0.036 0.000 1.020 148 S CA 0.983 59.222 58.200 0.065 0.000 0.965 148 S CB 0.053 63.283 63.200 0.051 0.000 0.798 148 S HN 0.428 nan 8.310 nan 0.000 0.488 149 A N 1.528 124.346 122.820 -0.004 0.000 1.855 149 A HA 0.284 4.604 4.320 0.000 0.000 0.215 149 A C 2.493 180.116 177.584 0.065 0.000 1.191 149 A CA 1.669 53.634 52.037 -0.119 0.000 0.613 149 A CB -1.497 17.192 19.000 -0.517 0.000 0.829 149 A HN 0.740 nan 8.150 nan 0.000 0.442 150 A N -0.504 122.528 122.820 0.352 0.000 1.940 150 A HA -0.214 4.106 4.320 0.000 0.000 0.219 150 A C 2.274 180.025 177.584 0.279 0.000 1.176 150 A CA 1.756 54.106 52.037 0.522 0.000 0.631 150 A CB -0.557 18.765 19.000 0.537 0.000 0.814 150 A HN 0.447 nan 8.150 nan 0.000 0.446 151 R N 0.495 121.103 120.500 0.180 0.000 2.152 151 R HA -0.161 4.179 4.340 0.000 0.000 0.232 151 R C 1.955 178.297 176.300 0.069 0.000 1.117 151 R CA 1.879 58.050 56.100 0.117 0.000 0.981 151 R CB -0.169 30.181 30.300 0.084 0.000 0.870 151 R HN 0.792 nan 8.270 nan 0.000 0.451 152 K N -0.930 119.489 120.400 0.031 0.000 2.308 152 K HA 0.021 4.341 4.320 0.000 0.000 0.197 152 K C 1.893 178.462 176.600 -0.051 0.000 1.049 152 K CA 0.400 56.682 56.287 -0.009 0.000 0.991 152 K CB 0.104 32.588 32.500 -0.027 0.000 0.836 152 K HN -0.096 nan 8.250 nan 0.000 0.500 153 K N -0.018 120.310 120.400 -0.120 0.000 2.166 153 K HA 0.023 4.343 4.320 0.000 0.000 0.201 153 K C 0.834 177.235 176.600 -0.331 0.000 1.052 153 K CA 0.755 56.866 56.287 -0.293 0.000 0.969 153 K CB 0.150 32.353 32.500 -0.494 0.000 0.761 153 K HN 0.243 nan 8.250 nan 0.000 0.459 154 Y N -1.554 118.813 120.300 0.111 0.000 2.444 154 Y HA 0.272 4.822 4.550 -0.000 0.000 0.252 154 Y C 1.197 177.136 175.900 0.065 0.000 1.091 154 Y CA 0.029 58.179 58.100 0.083 0.000 1.276 154 Y CB 1.513 40.021 38.460 0.081 0.000 1.170 154 Y HN 0.257 nan 8.280 nan 0.000 0.517 155 G N 0.386 109.294 108.800 0.179 0.000 2.159 155 G HA2 -0.279 3.681 3.960 0.000 0.000 0.227 155 G HA3 -0.279 3.681 3.960 0.000 0.000 0.227 155 G C 0.056 175.029 174.900 0.121 0.000 0.986 155 G CA 0.042 45.215 45.100 0.121 0.000 0.651 155 G HN 0.159 nan 8.290 nan 0.000 0.523 156 S N 0.338 116.133 115.700 0.159 0.000 2.643 156 S HA 0.173 4.643 4.470 0.000 0.000 0.310 156 S C 1.376 176.029 174.600 0.088 0.000 1.253 156 S CA 1.034 59.310 58.200 0.126 0.000 1.047 156 S CB 0.158 63.449 63.200 0.152 0.000 0.767 156 S HN 0.939 nan 8.310 nan 0.000 0.498 157 N N 0.538 119.279 118.700 0.068 0.000 2.118 157 N HA 0.240 4.980 4.740 0.000 0.000 0.226 157 N C -0.451 175.085 175.510 0.043 0.000 1.305 157 N CA -0.305 52.775 53.050 0.050 0.000 0.890 157 N CB 0.677 39.188 38.487 0.041 0.000 1.118 157 N HN 0.377 nan 8.380 nan 0.000 0.511 158 V N 1.012 120.955 119.914 0.047 0.000 2.932 158 V HA 0.487 4.607 4.120 0.000 0.000 0.307 158 V C -1.648 174.476 176.094 0.049 0.000 1.147 158 V CA -0.599 61.726 62.300 0.041 0.000 0.951 158 V CB 2.384 34.225 31.823 0.031 0.000 1.031 158 V HN -0.081 nan 8.190 nan 0.000 0.426 159 V N 7.338 127.284 119.914 0.054 0.000 2.384 159 V HA 0.517 4.637 4.120 0.000 0.000 0.287 159 V C -0.249 175.898 176.094 0.089 0.000 1.020 159 V CA -0.506 61.837 62.300 0.073 0.000 0.850 159 V CB 1.470 33.337 31.823 0.074 0.000 0.987 159 V HN 0.718 nan 8.190 nan 0.000 0.436 160 I N 5.560 126.177 120.570 0.079 0.000 2.352 160 I HA 0.230 4.400 4.170 0.000 0.000 0.290 160 I C -0.508 175.704 176.117 0.159 0.000 1.036 160 I CA -0.083 61.261 61.300 0.074 0.000 1.336 160 I CB 0.429 38.425 38.000 -0.006 0.000 1.407 160 I HN 0.574 nan 8.210 nan 0.000 0.497 161 Y N 8.853 129.165 120.300 0.019 0.000 2.712 161 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 161 Y C -2.386 173.542 175.900 0.047 0.000 0.995 161 Y CA -3.293 54.832 58.100 0.042 0.000 1.283 161 Y CB 0.993 39.500 38.460 0.079 0.000 1.092 161 Y HN 0.483 nan 8.280 nan 0.000 0.519 162 P HA -0.110 nan 4.420 nan 0.000 0.257 162 P C -0.804 176.201 177.300 -0.492 0.000 1.189 162 P CA 0.485 63.422 63.100 -0.272 0.000 0.780 162 P CB -0.261 31.301 31.700 -0.230 0.000 0.772 163 Y N 4.004 124.064 120.300 -0.400 0.000 2.910 163 Y HA 0.074 4.624 4.550 -0.000 0.000 0.358 163 Y C 0.364 175.960 175.900 -0.507 0.000 1.293 163 Y CA 0.278 58.158 58.100 -0.366 0.000 1.630 163 Y CB -0.386 37.979 38.460 -0.158 0.000 1.178 163 Y HN 0.443 nan 8.280 nan 0.000 0.550 164 A N 4.605 126.835 122.820 -0.984 0.000 2.599 164 A HA 0.452 4.772 4.320 0.000 0.000 0.281 164 A C -0.427 176.827 177.584 -0.550 0.000 1.137 164 A CA -0.250 51.146 52.037 -1.068 0.000 0.767 164 A CB 0.099 18.680 19.000 -0.698 0.000 1.266 164 A HN 0.839 nan 8.150 nan 0.000 0.420 165 S N 2.533 117.771 115.700 -0.771 0.000 3.072 165 S HA 0.396 4.866 4.470 0.000 0.000 0.306 165 S C -0.157 174.392 174.600 -0.085 0.000 1.207 165 S CA -0.285 57.590 58.200 -0.542 0.000 1.008 165 S CB -0.344 62.153 63.200 -1.171 0.000 1.390 165 S HN 0.743 nan 8.310 nan 0.000 0.523 166 H N 2.041 121.306 119.070 0.325 0.000 2.759 166 H HA 0.364 4.920 4.556 0.000 0.000 0.354 166 H C 0.318 175.911 175.328 0.441 0.000 1.074 166 H CA -0.734 55.550 56.048 0.394 0.000 1.226 166 H CB 1.543 31.493 29.762 0.313 0.000 1.648 166 H HN 0.449 nan 8.280 nan 0.000 0.529 167 K N 1.912 122.549 120.400 0.395 0.000 2.103 167 K HA -0.158 4.162 4.320 0.000 0.000 0.207 167 K C 1.857 178.669 176.600 0.352 0.000 1.048 167 K CA 1.480 57.963 56.287 0.327 0.000 0.930 167 K CB 0.192 32.771 32.500 0.131 0.000 0.716 167 K HN 0.348 nan 8.250 nan 0.000 0.444 168 S N 0.987 117.022 115.700 0.558 0.000 2.349 168 S HA -0.064 4.406 4.470 0.000 0.000 0.216 168 S C -0.860 173.853 174.600 0.188 0.000 1.033 168 S CA 1.255 59.640 58.200 0.308 0.000 1.021 168 S CB -0.853 62.487 63.200 0.234 0.000 0.968 168 S HN 0.078 nan 8.310 nan 0.000 0.426 169 P HA -0.083 nan 4.420 nan 0.000 0.218 169 P C 1.538 178.863 177.300 0.042 0.000 1.148 169 P CA 1.173 64.347 63.100 0.124 0.000 0.822 169 P CB -0.251 31.576 31.700 0.212 0.000 0.784 170 I N 0.081 120.705 120.570 0.090 0.000 2.202 170 I HA -0.201 3.969 4.170 0.000 0.000 0.242 170 I C 2.774 178.914 176.117 0.038 0.000 1.091 170 I CA 1.511 62.812 61.300 0.002 0.000 1.368 170 I CB -0.480 37.610 38.000 0.150 0.000 1.058 170 I HN -0.048 nan 8.210 nan 0.000 0.410 171 K N 1.204 121.662 120.400 0.096 0.000 2.211 171 K HA -0.108 4.212 4.320 0.000 0.000 0.203 171 K C 2.139 178.808 176.600 0.116 0.000 1.050 171 K CA 1.127 57.474 56.287 0.101 0.000 0.945 171 K CB -0.011 32.548 32.500 0.099 0.000 0.732 171 K HN 0.278 nan 8.250 nan 0.000 0.451 172 A N 0.451 123.320 122.820 0.082 0.000 1.902 172 A HA -0.101 4.219 4.320 0.000 0.000 0.217 172 A C 2.149 179.812 177.584 0.133 0.000 1.181 172 A CA 1.532 53.626 52.037 0.094 0.000 0.623 172 A CB -0.534 18.497 19.000 0.052 0.000 0.818 172 A HN 0.149 nan 8.150 nan 0.000 0.443 173 V N 0.967 120.913 119.914 0.055 0.000 2.343 173 V HA -0.229 3.891 4.120 0.000 0.000 0.247 173 V C 2.873 179.000 176.094 0.056 0.000 1.051 173 V CA 2.345 64.662 62.300 0.028 0.000 1.036 173 V CB -0.931 30.845 31.823 -0.079 0.000 0.654 173 V HN 0.747 nan 8.190 nan 0.000 0.451 174 S N -0.238 115.503 115.700 0.068 0.000 2.406 174 S HA -0.141 4.329 4.470 0.000 0.000 0.228 174 S C 1.868 176.520 174.600 0.086 0.000 1.020 174 S CA 1.081 59.319 58.200 0.062 0.000 0.965 174 S CB -0.754 62.482 63.200 0.060 0.000 0.798 174 S HN 0.522 nan 8.310 nan 0.000 0.488 175 F N 3.539 123.489 119.950 -0.000 0.000 2.202 175 F HA -0.083 4.444 4.527 -0.000 0.000 0.301 175 F C 1.861 177.658 175.800 -0.005 0.000 1.082 175 F CA 1.366 59.365 58.000 -0.002 0.000 1.313 175 F CB -0.016 38.985 39.000 0.001 0.000 1.024 175 F HN 0.176 nan 8.300 nan 0.000 0.495 176 V N -1.242 118.700 119.914 0.046 0.000 3.514 176 V HA 0.494 4.614 4.120 0.000 0.000 0.301 176 V C 0.965 177.027 176.094 -0.053 0.000 1.346 176 V CA 0.069 62.350 62.300 -0.032 0.000 1.156 176 V CB -1.089 30.785 31.823 0.084 0.000 1.029 176 V HN 0.571 nan 8.190 nan 0.000 0.428 182 L N 1.963 123.255 121.223 0.114 0.000 2.474 182 L HA 0.482 4.822 4.340 0.000 0.000 0.259 182 L C 0.093 176.994 176.870 0.053 0.000 1.232 182 L CA -0.068 54.859 54.840 0.146 0.000 0.821 182 L CB 0.856 42.972 42.059 0.095 0.000 1.108 182 L HN 0.386 nan 8.230 nan 0.000 0.495 183 V N 0.256 120.191 119.914 0.034 0.000 2.568 183 V HA 0.217 4.337 4.120 0.000 0.000 0.276 183 V C -0.321 175.753 176.094 -0.033 0.000 1.002 183 V CA -0.897 61.390 62.300 -0.021 0.000 0.879 183 V CB 1.040 32.841 31.823 -0.037 0.000 1.040 183 V HN 0.674 nan 8.190 nan 0.000 0.457 184 E N 2.325 122.479 120.200 -0.077 0.000 2.485 184 E HA 0.224 4.574 4.350 0.000 0.000 0.266 184 E C 0.833 177.400 176.600 -0.055 0.000 1.090 184 E CA 0.466 56.808 56.400 -0.097 0.000 0.987 184 E CB 0.415 30.038 29.700 -0.128 0.000 0.974 184 E HN 0.845 nan 8.360 nan 0.000 0.455 185 T N -1.813 112.744 114.554 0.006 0.000 2.927 185 T HA 0.668 5.018 4.350 0.000 0.000 0.281 185 T C -0.122 174.577 174.700 -0.001 0.000 0.998 185 T CA -1.018 61.064 62.100 -0.029 0.000 1.019 185 T CB 1.027 69.930 68.868 0.058 0.000 1.061 185 T HN 0.134 nan 8.240 nan 0.000 0.518 186 V N 1.158 120.935 119.914 -0.229 0.000 2.914 186 V HA 0.482 4.602 4.120 0.000 0.000 0.314 186 V C -0.095 175.824 176.094 -0.292 0.000 1.084 186 V CA -1.227 60.962 62.300 -0.185 0.000 0.963 186 V CB 1.975 33.589 31.823 -0.349 0.000 1.025 186 V HN 0.896 nan 8.190 nan 0.000 0.432 187 L N 2.372 123.410 121.223 -0.309 0.000 2.375 187 L HA 0.569 4.909 4.340 0.000 0.000 0.271 187 L C -0.625 176.189 176.870 -0.094 0.000 1.107 187 L CA 0.117 54.728 54.840 -0.383 0.000 0.806 187 L CB 1.281 43.025 42.059 -0.525 0.000 1.146 187 L HN 0.779 nan 8.230 nan 0.000 0.447 188 D N 2.979 123.364 120.400 -0.024 0.000 2.445 188 D HA 0.316 4.956 4.640 0.000 0.000 0.236 188 D C 0.215 176.520 176.300 0.008 0.000 1.315 188 D CA 0.745 54.775 54.000 0.049 0.000 0.924 188 D CB 0.830 41.743 40.800 0.188 0.000 1.447 188 D HN 0.827 nan 8.370 nan 0.000 0.532 189 G N 4.005 112.785 108.800 -0.034 0.000 2.559 189 G HA2 -0.303 3.657 3.960 0.000 0.000 0.282 189 G HA3 -0.303 3.657 3.960 0.000 0.000 0.282 189 G C 0.525 175.389 174.900 -0.060 0.000 1.177 189 G CA 0.415 45.491 45.100 -0.041 0.000 0.960 189 G HN 0.474 nan 8.290 nan 0.000 0.540 190 D N 1.943 122.339 120.400 -0.006 0.000 2.349 190 D HA 0.196 4.836 4.640 0.000 0.000 0.214 190 D C 1.542 177.925 176.300 0.139 0.000 1.063 190 D CA 0.383 54.413 54.000 0.050 0.000 0.847 190 D CB 0.350 41.173 40.800 0.039 0.000 0.933 190 D HN 0.406 nan 8.370 nan 0.000 0.513 191 R N -0.203 120.346 120.500 0.082 0.000 2.810 191 R HA 0.721 5.061 4.340 0.000 0.000 0.245 191 R C -0.597 175.750 176.300 0.079 0.000 1.168 191 R CA -0.860 55.292 56.100 0.086 0.000 1.096 191 R CB 2.070 32.410 30.300 0.066 0.000 1.259 191 R HN -0.263 nan 8.270 nan 0.000 0.518 192 V N 1.265 121.223 119.914 0.073 0.000 2.777 192 V HA 0.409 4.529 4.120 0.000 0.000 0.306 192 V C -1.492 174.668 176.094 0.109 0.000 1.112 192 V CA -0.767 61.539 62.300 0.009 0.000 0.917 192 V CB 1.666 33.453 31.823 -0.060 0.000 1.018 192 V HN 0.853 nan 8.190 nan 0.000 0.426 193 Y N 2.671 122.947 120.300 -0.040 0.000 2.744 193 Y HA 0.899 5.449 4.550 -0.000 0.000 0.330 193 Y C -1.452 174.431 175.900 -0.028 0.000 1.263 193 Y CA -1.411 56.667 58.100 -0.037 0.000 1.065 193 Y CB 1.932 40.375 38.460 -0.028 0.000 1.306 193 Y HN 0.204 nan 8.280 nan 0.000 0.459 194 V N 1.822 121.737 119.914 0.003 0.000 2.325 194 V HA 0.415 4.535 4.120 0.000 0.000 0.280 194 V C -2.607 173.523 176.094 0.060 0.000 1.016 194 V CA -1.975 60.269 62.300 -0.093 0.000 0.818 194 V CB 0.852 32.632 31.823 -0.073 0.000 1.019 194 V HN 0.590 nan 8.190 nan 0.000 0.434 195 P HA -0.007 nan 4.420 nan 0.000 0.260 195 P C 1.141 178.472 177.300 0.052 0.000 1.172 195 P CA 0.390 63.580 63.100 0.150 0.000 0.760 195 P CB 0.774 32.514 31.700 0.066 0.000 0.773 196 V N 3.432 123.375 119.914 0.049 0.000 2.720 196 V HA -0.226 3.894 4.120 0.000 0.000 0.256 196 V C 2.152 178.228 176.094 -0.030 0.000 1.082 196 V CA 1.926 64.217 62.300 -0.016 0.000 1.101 196 V CB -1.011 30.794 31.823 -0.029 0.000 0.693 196 V HN 0.654 nan 8.190 nan 0.000 0.479 197 E N 0.329 120.526 120.200 -0.005 0.000 2.077 197 E HA -0.246 4.104 4.350 0.000 0.000 0.193 197 E C 1.796 178.379 176.600 -0.028 0.000 0.989 197 E CA 1.520 57.913 56.400 -0.012 0.000 0.800 197 E CB -0.055 29.649 29.700 0.006 0.000 0.746 197 E HN 0.606 nan 8.360 nan 0.000 0.452 198 D N 0.307 120.690 120.400 -0.029 0.000 2.219 198 D HA -0.112 4.528 4.640 0.000 0.000 0.205 198 D C 2.043 178.306 176.300 -0.061 0.000 0.970 198 D CA 0.775 54.750 54.000 -0.042 0.000 0.851 198 D CB 0.014 40.786 40.800 -0.046 0.000 0.943 198 D HN 0.356 nan 8.370 nan 0.000 0.488 199 I N 0.998 121.524 120.570 -0.074 0.000 2.233 199 I HA -0.205 3.965 4.170 0.000 0.000 0.243 199 I C 2.542 178.573 176.117 -0.144 0.000 1.093 199 I CA 0.889 62.126 61.300 -0.104 0.000 1.380 199 I CB -0.174 37.755 38.000 -0.117 0.000 1.067 199 I HN -0.069 nan 8.210 nan 0.000 0.413 200 E N 1.233 121.346 120.200 -0.145 0.000 2.118 200 E HA -0.241 4.109 4.350 0.000 0.000 0.195 200 E C 1.897 178.400 176.600 -0.163 0.000 0.992 200 E CA 1.301 57.582 56.400 -0.199 0.000 0.804 200 E CB 0.091 29.726 29.700 -0.108 0.000 0.741 200 E HN 0.429 nan 8.360 nan 0.000 0.458 201 N N 0.133 118.779 118.700 -0.090 0.000 2.216 201 N HA -0.093 4.647 4.740 0.000 0.000 0.183 201 N C 1.689 177.160 175.510 -0.065 0.000 1.017 201 N CA 1.105 54.121 53.050 -0.056 0.000 0.861 201 N CB -0.225 38.242 38.487 -0.033 0.000 0.986 201 N HN 0.225 nan 8.380 nan 0.000 0.428 202 A N 1.621 124.395 122.820 -0.077 0.000 1.902 202 A HA -0.072 4.249 4.320 0.000 0.000 0.217 202 A C 2.316 179.848 177.584 -0.087 0.000 1.181 202 A CA 0.872 52.870 52.037 -0.066 0.000 0.623 202 A CB -0.638 18.327 19.000 -0.059 0.000 0.818 202 A HN 0.174 nan 8.150 nan 0.000 0.443 203 I N -0.708 119.768 120.570 -0.156 0.000 2.179 203 I HA -0.284 3.886 4.170 0.000 0.000 0.242 203 I C 2.579 178.603 176.117 -0.156 0.000 1.088 203 I CA 1.687 62.856 61.300 -0.218 0.000 1.357 203 I CB -0.325 37.401 38.000 -0.456 0.000 1.051 203 I HN 0.316 nan 8.210 nan 0.000 0.409 204 K N 0.820 121.141 120.400 -0.131 0.000 2.063 204 K HA -0.200 4.120 4.320 0.000 0.000 0.208 204 K C 2.156 178.765 176.600 0.014 0.000 1.048 204 K CA 1.440 57.734 56.287 0.012 0.000 0.928 204 K CB -0.053 32.481 32.500 0.056 0.000 0.713 204 K HN 0.259 nan 8.250 nan 0.000 0.442 205 K N 0.654 121.048 120.400 -0.009 0.000 1.991 205 K HA -0.177 4.143 4.320 0.000 0.000 0.212 205 K C 1.980 178.582 176.600 0.003 0.000 1.049 205 K CA 1.391 57.677 56.287 -0.002 0.000 0.932 205 K CB -0.101 32.393 32.500 -0.010 0.000 0.717 205 K HN 0.095 nan 8.250 nan 0.000 0.441 206 E N 0.834 121.031 120.200 -0.006 0.000 2.130 206 E HA -0.191 4.159 4.350 0.000 0.000 0.196 206 E C 2.024 178.634 176.600 0.016 0.000 0.998 206 E CA 1.173 57.574 56.400 0.002 0.000 0.806 206 E CB -0.280 29.417 29.700 -0.006 0.000 0.738 206 E HN 0.403 nan 8.360 nan 0.000 0.459 207 I N 0.764 121.349 120.570 0.025 0.000 2.439 207 I HA -0.192 3.978 4.170 0.000 0.000 0.251 207 I C 2.092 178.235 176.117 0.043 0.000 1.139 207 I CA 0.803 62.132 61.300 0.048 0.000 1.438 207 I CB -0.170 37.885 38.000 0.092 0.000 1.085 207 I HN 0.068 nan 8.210 nan 0.000 0.427 208 E N 0.492 120.715 120.200 0.037 0.000 2.150 208 E HA -0.170 4.180 4.350 0.000 0.000 0.193 208 E C 1.713 178.326 176.600 0.022 0.000 0.985 208 E CA 0.941 57.359 56.400 0.030 0.000 0.814 208 E CB 0.041 29.756 29.700 0.026 0.000 0.752 208 E HN 0.288 nan 8.360 nan 0.000 0.466 209 L N -0.616 120.619 121.223 0.019 0.000 2.599 209 L HA 0.133 4.473 4.340 0.000 0.000 0.230 209 L C 1.462 178.342 176.870 0.018 0.000 1.141 209 L CA 1.138 55.988 54.840 0.016 0.000 0.877 209 L CB -0.113 41.954 42.059 0.013 0.000 1.009 209 L HN 0.254 nan 8.230 nan 0.000 0.447 210 G N -1.520 107.293 108.800 0.022 0.000 2.159 210 G HA2 -0.249 3.711 3.960 0.000 0.000 0.227 210 G HA3 -0.249 3.711 3.960 0.000 0.000 0.227 210 G C 0.376 175.292 174.900 0.027 0.000 0.986 210 G CA -0.071 45.043 45.100 0.024 0.000 0.651 210 G HN 0.356 nan 8.290 nan 0.000 0.523 211 N N -0.006 118.710 118.700 0.027 0.000 2.476 211 N HA 0.661 5.401 4.740 0.000 0.000 0.276 211 N C 0.287 175.819 175.510 0.037 0.000 1.204 211 N CA -0.375 52.693 53.050 0.030 0.000 0.974 211 N CB 0.492 38.994 38.487 0.025 0.000 1.204 211 N HN 0.331 nan 8.380 nan 0.000 0.543 212 R N 0.873 121.399 120.500 0.043 0.000 2.402 212 R HA 0.340 4.680 4.340 0.000 0.000 0.290 212 R C -2.291 174.037 176.300 0.047 0.000 1.321 212 R CA -1.322 54.809 56.100 0.051 0.000 1.283 212 R CB 1.407 31.748 30.300 0.069 0.000 1.111 212 R HN 0.436 nan 8.270 nan 0.000 0.578 213 P HA 0.167 nan 4.420 nan 0.000 0.276 213 P C -0.333 176.975 177.300 0.013 0.000 1.252 213 P CA -0.418 62.692 63.100 0.017 0.000 0.802 213 P CB 1.161 32.853 31.700 -0.013 0.000 1.035 214 C N -0.847 118.466 119.300 0.021 0.000 2.985 214 C HA 0.655 5.115 4.460 0.000 0.000 0.332 214 C C -0.627 174.383 174.990 0.032 0.000 1.164 214 C CA -0.782 58.251 59.018 0.024 0.000 1.347 214 C CB 0.883 28.667 27.740 0.073 0.000 1.764 214 C HN 0.334 nan 8.230 nan 0.000 0.489 215 V N 3.281 123.203 119.914 0.014 0.000 2.481 215 V HA 0.475 4.595 4.120 0.000 0.000 0.286 215 V C 0.072 176.244 176.094 0.131 0.000 1.042 215 V CA -0.425 61.886 62.300 0.018 0.000 0.928 215 V CB 1.638 33.378 31.823 -0.139 0.000 0.986 215 V HN 0.912 nan 8.190 nan 0.000 0.462 216 L N 5.132 126.453 121.223 0.163 0.000 2.426 216 L HA 0.394 4.734 4.340 0.000 0.000 0.255 216 L C 0.694 177.658 176.870 0.156 0.000 1.080 216 L CA -0.136 54.836 54.840 0.220 0.000 0.960 216 L CB 0.880 43.132 42.059 0.322 0.000 1.326 216 L HN 0.920 nan 8.230 nan 0.000 0.441 217 S N 1.448 117.240 115.700 0.152 0.000 2.603 217 S HA 0.427 4.897 4.470 0.000 0.000 0.268 217 S C 0.101 174.712 174.600 0.018 0.000 1.317 217 S CA -0.455 57.786 58.200 0.069 0.000 1.012 217 S CB 1.460 64.793 63.200 0.222 0.000 0.926 217 S HN 0.486 nan 8.310 nan 0.000 0.539 218 T N 2.412 116.932 114.554 -0.058 0.000 2.840 218 T HA 0.394 4.744 4.350 0.000 0.000 0.287 218 T C 0.378 175.030 174.700 -0.081 0.000 0.991 218 T CA -0.527 61.531 62.100 -0.070 0.000 0.964 218 T CB 1.360 70.159 68.868 -0.115 0.000 0.954 218 T HN 0.538 nan 8.240 nan 0.000 0.438 219 L N 3.762 124.909 121.223 -0.127 0.000 2.357 219 L HA 0.346 4.686 4.340 0.000 0.000 0.211 219 L C 0.963 177.625 176.870 -0.346 0.000 1.075 219 L CA 1.091 55.828 54.840 -0.172 0.000 0.830 219 L CB 0.243 42.184 42.059 -0.195 0.000 0.996 219 L HN 0.762 nan 8.230 nan 0.000 0.467 220 T N -2.272 111.990 114.554 -0.487 0.000 2.840 220 T HA 0.556 4.906 4.350 0.000 0.000 0.287 220 T C -0.762 173.685 174.700 -0.422 0.000 0.991 220 T CA -0.411 61.215 62.100 -0.789 0.000 0.964 220 T CB 1.368 69.254 68.868 -1.637 0.000 0.954 220 T HN 0.019 nan 8.240 nan 0.000 0.438 221 F N 1.355 121.114 119.950 -0.319 0.000 2.754 221 F HA 0.691 5.219 4.527 0.000 0.000 0.320 221 F C -1.291 174.460 175.800 -0.083 0.000 1.156 221 F CA -1.980 55.904 58.000 -0.194 0.000 0.950 221 F CB 1.364 40.320 39.000 -0.073 0.000 1.388 221 F HN 0.605 nan 8.300 nan 0.000 0.485 222 F N 3.007 123.075 119.950 0.197 0.000 2.553 222 F HA 0.203 4.730 4.527 0.000 0.000 0.356 222 F C -1.359 174.579 175.800 0.231 0.000 1.142 222 F CA -0.880 57.236 58.000 0.194 0.000 1.322 222 F CB -0.352 38.709 39.000 0.102 0.000 1.126 222 F HN 0.320 nan 8.300 nan 0.000 0.599 223 P HA -0.303 nan 4.420 nan 0.000 0.224 223 P C -1.245 176.113 177.300 0.097 0.000 1.130 223 P CA 2.620 65.816 63.100 0.160 0.000 0.976 223 P CB -1.121 30.644 31.700 0.108 0.000 0.781 224 P HA -0.198 nan 4.420 nan 0.000 0.218 224 P C 0.656 177.957 177.300 0.002 0.000 1.165 224 P CA 1.512 64.566 63.100 -0.077 0.000 0.922 224 P CB -0.323 31.295 31.700 -0.138 0.000 0.794 225 R N 0.336 120.883 120.500 0.077 0.000 2.390 225 R HA 0.159 4.499 4.340 0.000 0.000 0.291 225 R C -0.323 176.031 176.300 0.090 0.000 1.070 225 R CA -0.358 55.769 56.100 0.046 0.000 1.014 225 R CB 0.069 30.331 30.300 -0.063 0.000 1.007 225 R HN -0.033 nan 8.270 nan 0.000 0.466 226 N N 1.146 119.897 118.700 0.085 0.000 2.529 226 N HA 0.046 4.786 4.740 0.000 0.000 0.278 226 N C -0.814 174.761 175.510 0.108 0.000 1.146 226 N CA -0.079 53.038 53.050 0.112 0.000 0.980 226 N CB 1.509 40.065 38.487 0.116 0.000 1.124 226 N HN 0.656 nan 8.380 nan 0.000 0.458 227 S N 0.843 116.644 115.700 0.168 0.000 2.558 227 S HA 0.054 4.524 4.470 0.000 0.000 0.288 227 S C 0.003 174.651 174.600 0.079 0.000 1.318 227 S CA -0.631 57.657 58.200 0.147 0.000 1.056 227 S CB 0.426 63.804 63.200 0.296 0.000 0.853 227 S HN 0.367 nan 8.310 nan 0.000 0.505 228 D N 1.011 121.423 120.400 0.021 0.000 2.362 228 D HA 0.039 4.679 4.640 0.000 0.000 0.238 228 D C -0.062 176.245 176.300 0.013 0.000 1.212 228 D CA 0.134 54.138 54.000 0.006 0.000 0.902 228 D CB 0.346 41.127 40.800 -0.032 0.000 1.180 228 D HN 0.694 nan 8.370 nan 0.000 0.445 229 D N 1.906 122.307 120.400 0.001 0.000 2.551 229 D HA -0.011 4.629 4.640 0.000 0.000 0.223 229 D C 1.352 177.642 176.300 -0.017 0.000 1.144 229 D CA -0.408 53.584 54.000 -0.014 0.000 1.025 229 D CB 0.002 40.788 40.800 -0.024 0.000 1.085 229 D HN 0.166 nan 8.370 nan 0.000 0.506 230 I N 2.404 122.974 120.570 0.000 0.000 2.194 230 I HA -0.274 3.896 4.170 0.000 0.000 0.246 230 I C 2.345 178.492 176.117 0.049 0.000 1.093 230 I CA 0.706 62.032 61.300 0.043 0.000 1.355 230 I CB -0.943 37.050 38.000 -0.012 0.000 1.046 230 I HN 0.232 nan 8.210 nan 0.000 0.413 231 V N 0.635 120.550 119.914 0.002 0.000 2.237 231 V HA -0.231 3.889 4.120 0.000 0.000 0.245 231 V C 2.594 178.647 176.094 -0.068 0.000 1.046 231 V CA 1.702 64.008 62.300 0.010 0.000 1.007 231 V CB -0.694 31.132 31.823 0.006 0.000 0.638 231 V HN 0.312 nan 8.190 nan 0.000 0.445 232 E N 0.178 120.325 120.200 -0.088 0.000 2.033 232 E HA -0.228 4.122 4.350 0.000 0.000 0.199 232 E C 2.163 178.680 176.600 -0.139 0.000 1.011 232 E CA 1.889 58.213 56.400 -0.126 0.000 0.815 232 E CB -0.481 29.166 29.700 -0.088 0.000 0.755 232 E HN 0.603 nan 8.360 nan 0.000 0.451 233 I N 0.971 121.464 120.570 -0.129 0.000 2.264 233 I HA -0.290 3.880 4.170 0.000 0.000 0.248 233 I C 2.431 178.411 176.117 -0.228 0.000 1.111 233 I CA 1.148 62.313 61.300 -0.225 0.000 1.382 233 I CB -0.340 37.468 38.000 -0.321 0.000 1.060 233 I HN 0.017 nan 8.210 nan 0.000 0.418 234 A N 0.664 123.459 122.820 -0.043 0.000 1.969 234 A HA -0.192 4.128 4.320 0.000 0.000 0.218 234 A C 2.307 179.911 177.584 0.034 0.000 1.169 234 A CA 1.474 53.598 52.037 0.146 0.000 0.635 234 A CB -0.322 18.830 19.000 0.253 0.000 0.810 234 A HN 0.342 nan 8.150 nan 0.000 0.445 235 K N -0.330 119.965 120.400 -0.174 0.000 2.031 235 K HA 0.049 4.369 4.320 0.000 0.000 0.205 235 K C 1.791 178.341 176.600 -0.083 0.000 1.049 235 K CA 1.306 57.420 56.287 -0.288 0.000 0.939 235 K CB -0.348 31.849 32.500 -0.505 0.000 0.717 235 K HN 0.466 nan 8.250 nan 0.000 0.438 236 I N 1.205 121.732 120.570 -0.072 0.000 2.113 236 I HA -0.439 3.731 4.170 0.000 0.000 0.242 236 I C 2.434 178.617 176.117 0.110 0.000 1.064 236 I CA 1.264 62.582 61.300 0.030 0.000 1.320 236 I CB -0.528 37.415 38.000 -0.095 0.000 1.028 236 I HN 0.306 nan 8.210 nan 0.000 0.406 237 C N 0.267 119.558 119.300 -0.015 0.000 2.413 237 C HA -0.195 4.265 4.460 0.000 0.000 0.276 237 C C 2.791 177.816 174.990 0.060 0.000 1.248 237 C CA 1.227 60.245 59.018 0.001 0.000 1.742 237 C CB -1.140 26.575 27.740 -0.041 0.000 2.017 237 C HN 0.553 nan 8.230 nan 0.000 0.481 238 E N 0.972 121.214 120.200 0.070 0.000 2.072 238 E HA -0.178 4.172 4.350 0.000 0.000 0.191 238 E C 1.851 178.487 176.600 0.060 0.000 0.985 238 E CA 1.060 57.504 56.400 0.073 0.000 0.801 238 E CB -0.137 29.642 29.700 0.131 0.000 0.750 238 E HN 0.588 nan 8.360 nan 0.000 0.452 239 N N -0.125 118.618 118.700 0.072 0.000 2.084 239 N HA -0.160 4.580 4.740 0.000 0.000 0.190 239 N C 1.458 176.932 175.510 -0.061 0.000 1.030 239 N CA 1.163 54.213 53.050 0.000 0.000 0.849 239 N CB -0.382 38.098 38.487 -0.011 0.000 1.012 239 N HN 0.307 nan 8.380 nan 0.000 0.423 240 Y N 0.697 120.972 120.300 -0.042 0.000 2.583 240 Y HA -0.016 4.534 4.550 0.000 0.000 0.293 240 Y C 0.213 176.084 175.900 -0.048 0.000 1.157 240 Y CA 0.065 58.140 58.100 -0.042 0.000 1.315 240 Y CB -0.148 38.282 38.460 -0.049 0.000 1.021 240 Y HN 0.024 nan 8.280 nan 0.000 0.536 241 D N 0.173 120.613 120.400 0.068 0.000 2.760 241 D HA -0.192 4.448 4.640 0.000 0.000 0.244 241 D C -1.155 175.115 176.300 -0.050 0.000 1.123 241 D CA 0.374 54.370 54.000 -0.008 0.000 0.719 241 D CB -1.304 39.491 40.800 -0.008 0.000 1.045 241 D HN 0.142 nan 8.370 nan 0.000 0.426 242 I N 0.957 121.488 120.570 -0.064 0.000 2.689 242 I HA 0.501 4.671 4.170 0.000 0.000 0.299 242 I C -1.990 174.005 176.117 -0.202 0.000 1.059 242 I CA -2.155 59.075 61.300 -0.118 0.000 1.055 242 I CB 2.089 40.063 38.000 -0.044 0.000 1.243 242 I HN -0.137 nan 8.210 nan 0.000 0.425 243 P HA 0.100 nan 4.420 nan 0.000 0.275 243 P C -1.313 175.960 177.300 -0.046 0.000 1.227 243 P CA 0.121 63.062 63.100 -0.265 0.000 0.781 243 P CB 0.476 32.050 31.700 -0.210 0.000 0.906 244 H N 2.603 121.575 119.070 -0.162 0.000 2.744 244 H HA 0.567 5.123 4.556 -0.000 0.000 0.339 244 H C -1.070 174.215 175.328 -0.072 0.000 1.004 244 H CA -0.940 55.055 56.048 -0.090 0.000 1.257 244 H CB 0.856 30.572 29.762 -0.076 0.000 1.552 244 H HN 0.255 nan 8.280 nan 0.000 0.522 245 I N 6.798 127.457 120.570 0.149 0.000 2.465 245 I HA 0.278 4.448 4.170 0.000 0.000 0.291 245 I C -0.479 175.636 176.117 -0.003 0.000 1.014 245 I CA -0.772 60.534 61.300 0.010 0.000 1.093 245 I CB 2.242 40.307 38.000 0.108 0.000 1.267 245 I HN 0.471 nan 8.210 nan 0.000 0.431 246 I N 4.947 125.435 120.570 -0.136 0.000 2.378 246 I HA 0.253 4.423 4.170 0.000 0.000 0.291 246 I C -0.081 175.988 176.117 -0.080 0.000 0.992 246 I CA -0.650 60.582 61.300 -0.114 0.000 1.154 246 I CB 1.498 39.361 38.000 -0.230 0.000 1.315 246 I HN 0.509 nan 8.210 nan 0.000 0.448 247 N N 5.352 124.031 118.700 -0.035 0.000 2.448 247 N HA 0.174 4.914 4.740 0.000 0.000 0.250 247 N C 0.315 175.758 175.510 -0.113 0.000 1.136 247 N CA -0.196 52.830 53.050 -0.041 0.000 0.953 247 N CB 1.048 39.541 38.487 0.012 0.000 1.251 247 N HN 0.805 nan 8.380 nan 0.000 0.502 248 G N 2.233 110.964 108.800 -0.115 0.000 4.125 248 G HA2 0.372 4.332 3.960 0.000 0.000 0.301 248 G HA3 0.372 4.332 3.960 0.000 0.000 0.301 248 G C 1.219 176.037 174.900 -0.136 0.000 1.273 248 G CA 0.157 45.168 45.100 -0.148 0.000 1.095 248 G HN 0.695 nan 8.290 nan 0.000 0.582 249 A N 1.195 123.907 122.820 -0.180 0.000 1.899 249 A HA -0.239 4.081 4.320 0.000 0.000 0.230 249 A C 1.452 179.053 177.584 0.028 0.000 1.593 249 A CA 2.239 54.215 52.037 -0.101 0.000 0.728 249 A CB -0.894 18.005 19.000 -0.169 0.000 0.848 249 A HN 1.255 nan 8.150 nan 0.000 0.490 250 Y N -4.634 115.619 120.300 -0.079 0.000 2.517 250 Y HA 0.766 5.316 4.550 0.000 0.000 0.330 250 Y C 1.030 176.928 175.900 -0.004 0.000 0.917 250 Y CA -0.324 57.769 58.100 -0.012 0.000 1.131 250 Y CB -0.461 37.986 38.460 -0.021 0.000 1.175 250 Y HN 0.220 nan 8.280 nan 0.000 0.620 251 A N 0.749 123.571 122.820 0.003 0.000 1.975 251 A HA 0.085 4.405 4.320 0.000 0.000 0.215 251 A C 1.815 179.576 177.584 0.295 0.000 1.170 251 A CA 0.929 53.001 52.037 0.059 0.000 0.656 251 A CB -0.401 18.617 19.000 0.030 0.000 0.821 251 A HN 0.698 nan 8.150 nan 0.000 0.449 252 I N 0.822 121.575 120.570 0.305 0.000 2.454 252 I HA -0.311 3.859 4.170 0.000 0.000 0.254 252 I C 2.633 178.961 176.117 0.352 0.000 1.156 252 I CA 1.527 63.013 61.300 0.310 0.000 1.433 252 I CB -0.359 37.800 38.000 0.265 0.000 1.082 252 I HN 0.601 nan 8.210 nan 0.000 0.432 253 Q N 1.752 121.768 119.800 0.360 0.000 2.369 253 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 253 Q C 0.202 176.345 176.000 0.238 0.000 0.963 253 Q CA 0.636 56.631 55.803 0.321 0.000 0.894 253 Q CB -0.286 28.602 28.738 0.249 0.000 0.965 253 Q HN 0.594 nan 8.270 nan 0.000 0.475 254 N N -0.552 118.314 118.700 0.277 0.000 2.405 254 N HA 0.086 4.826 4.740 0.000 0.000 0.274 254 N C -0.513 175.100 175.510 0.172 0.000 1.170 254 N CA -0.604 52.560 53.050 0.189 0.000 0.848 254 N CB 0.652 39.228 38.487 0.149 0.000 1.629 254 N HN -0.157 nan 8.380 nan 0.000 0.481 255 N N 0.645 119.408 118.700 0.105 0.000 2.132 255 N HA -0.239 4.501 4.740 0.000 0.000 0.191 255 N C 1.151 176.682 175.510 0.035 0.000 1.015 255 N CA 1.494 54.586 53.050 0.071 0.000 0.864 255 N CB -0.558 37.957 38.487 0.048 0.000 1.006 255 N HN 0.599 nan 8.380 nan 0.000 0.430 256 Y N 1.088 121.315 120.300 -0.121 0.000 2.062 256 Y HA -0.319 4.231 4.550 0.000 0.000 0.276 256 Y C 1.981 177.760 175.900 -0.202 0.000 1.189 256 Y CA 1.804 59.759 58.100 -0.242 0.000 1.130 256 Y CB -0.789 37.389 38.460 -0.470 0.000 0.959 256 Y HN 0.146 nan 8.280 nan 0.000 0.499 257 Y N -1.247 119.055 120.300 0.003 0.000 2.286 257 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 257 Y C 2.383 178.248 175.900 -0.058 0.000 1.124 257 Y CA 0.593 58.651 58.100 -0.069 0.000 1.178 257 Y CB -0.350 38.142 38.460 0.054 0.000 1.010 257 Y HN 0.055 nan 8.280 nan 0.000 0.536 258 L N 0.048 121.364 121.223 0.154 0.000 2.042 258 L HA -0.230 4.110 4.340 0.000 0.000 0.210 258 L C 2.351 179.241 176.870 0.033 0.000 1.076 258 L CA 1.265 56.175 54.840 0.116 0.000 0.749 258 L CB -0.409 41.721 42.059 0.118 0.000 0.893 258 L HN 0.277 nan 8.230 nan 0.000 0.432 259 E N 0.405 120.590 120.200 -0.025 0.000 2.077 259 E HA -0.221 4.129 4.350 0.000 0.000 0.193 259 E C 2.159 178.705 176.600 -0.089 0.000 0.989 259 E CA 1.179 57.545 56.400 -0.057 0.000 0.800 259 E CB -0.136 29.510 29.700 -0.091 0.000 0.746 259 E HN 0.519 nan 8.360 nan 0.000 0.452 260 K N 0.589 120.904 120.400 -0.141 0.000 2.097 260 K HA -0.075 4.245 4.320 0.000 0.000 0.206 260 K C 2.404 178.908 176.600 -0.159 0.000 1.049 260 K CA 0.782 56.983 56.287 -0.143 0.000 0.933 260 K CB -0.175 32.233 32.500 -0.154 0.000 0.717 260 K HN 0.079 nan 8.250 nan 0.000 0.442 261 L N 1.217 122.332 121.223 -0.181 0.000 2.046 261 L HA -0.203 4.137 4.340 0.000 0.000 0.208 261 L C 2.258 178.860 176.870 -0.448 0.000 1.077 261 L CA 1.375 55.956 54.840 -0.431 0.000 0.747 261 L CB -0.320 41.564 42.059 -0.291 0.000 0.896 261 L HN 0.150 nan 8.230 nan 0.000 0.432 262 K N 0.291 120.638 120.400 -0.087 0.000 2.032 262 K HA -0.201 4.119 4.320 0.000 0.000 0.209 262 K C 2.077 178.702 176.600 0.042 0.000 1.048 262 K CA 1.465 57.798 56.287 0.077 0.000 0.927 262 K CB -0.153 32.384 32.500 0.062 0.000 0.712 262 K HN 0.296 nan 8.250 nan 0.000 0.441 263 K N 0.339 120.731 120.400 -0.013 0.000 2.217 263 K HA -0.016 4.304 4.320 0.000 0.000 0.202 263 K C 2.187 178.822 176.600 0.059 0.000 1.051 263 K CA 0.971 57.271 56.287 0.022 0.000 0.952 263 K CB -0.004 32.509 32.500 0.021 0.000 0.736 263 K HN 0.124 nan 8.250 nan 0.000 0.453 264 A N 0.901 123.699 122.820 -0.036 0.000 1.968 264 A HA -0.066 4.254 4.320 0.000 0.000 0.217 264 A C 1.652 179.270 177.584 0.056 0.000 1.169 264 A CA 0.820 52.859 52.037 0.005 0.000 0.638 264 A CB -0.486 18.419 19.000 -0.158 0.000 0.812 264 A HN 0.136 nan 8.150 nan 0.000 0.446 265 F N 0.833 120.793 119.950 0.017 0.000 2.408 265 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 265 F C 2.025 177.775 175.800 -0.083 0.000 1.090 265 F CA 0.917 58.900 58.000 -0.028 0.000 1.427 265 F CB -0.374 38.603 39.000 -0.039 0.000 1.070 265 F HN 0.239 nan 8.300 nan 0.000 0.549 266 K N -1.267 119.140 120.400 0.012 0.000 2.147 266 K HA -0.151 4.169 4.320 0.000 0.000 0.205 266 K C 0.730 177.027 176.600 -0.505 0.000 1.049 266 K CA 1.297 57.397 56.287 -0.313 0.000 0.936 266 K CB -0.119 32.048 32.500 -0.556 0.000 0.722 266 K HN 0.247 nan 8.250 nan 0.000 0.446 267 Y N -0.297 120.046 120.300 0.072 0.000 3.252 267 Y HA 0.252 4.802 4.550 -0.000 0.000 0.369 267 Y C 0.422 176.363 175.900 0.069 0.000 1.223 267 Y CA -0.814 57.320 58.100 0.057 0.000 1.036 267 Y CB 0.148 38.636 38.460 0.046 0.000 1.152 267 Y HN -0.298 nan 8.280 nan 0.000 0.885 268 R N 0.831 121.496 120.500 0.276 0.000 2.239 268 R HA 0.607 4.947 4.340 0.000 0.000 0.332 268 R C -2.228 174.163 176.300 0.151 0.000 0.988 268 R CA -0.146 56.049 56.100 0.159 0.000 0.859 268 R CB 0.544 30.902 30.300 0.096 0.000 1.148 268 R HN 0.359 nan 8.270 nan 0.000 0.482 269 V N 5.476 125.437 119.914 0.079 0.000 2.398 269 V HA 0.100 4.220 4.120 0.000 0.000 0.282 269 V C 0.281 176.344 176.094 -0.052 0.000 1.014 269 V CA -0.622 61.643 62.300 -0.059 0.000 0.838 269 V CB 1.435 33.277 31.823 0.030 0.000 1.018 269 V HN 0.896 nan 8.190 nan 0.000 0.432 270 D N 3.300 123.586 120.400 -0.191 0.000 2.117 270 D HA 0.052 4.692 4.640 0.000 0.000 0.197 270 D C 0.728 176.932 176.300 -0.161 0.000 0.987 270 D CA 1.689 55.462 54.000 -0.377 0.000 0.829 270 D CB 0.701 41.001 40.800 -0.834 0.000 0.961 270 D HN 0.670 nan 8.370 nan 0.000 0.460 271 A N -0.215 122.568 122.820 -0.062 0.000 2.605 271 A HA 0.502 4.822 4.320 0.000 0.000 0.294 271 A C -1.227 176.297 177.584 -0.100 0.000 1.062 271 A CA -0.621 51.448 52.037 0.052 0.000 0.682 271 A CB 1.597 20.787 19.000 0.316 0.000 1.278 271 A HN -0.085 nan 8.150 nan 0.000 0.410 272 V N 0.468 120.214 119.914 -0.280 0.000 2.769 272 V HA 0.754 4.874 4.120 0.000 0.000 0.312 272 V C -0.541 175.268 176.094 -0.475 0.000 1.061 272 V CA -0.656 61.364 62.300 -0.467 0.000 0.931 272 V CB 1.865 33.184 31.823 -0.840 0.000 1.010 272 V HN 0.818 nan 8.190 nan 0.000 0.433 273 V N 2.160 121.928 119.914 -0.243 0.000 2.588 273 V HA 0.684 4.804 4.120 0.000 0.000 0.304 273 V C -0.289 175.830 176.094 0.041 0.000 1.042 273 V CA -0.148 62.114 62.300 -0.063 0.000 0.877 273 V CB 2.119 33.942 31.823 -0.001 0.000 0.996 273 V HN 0.936 nan 8.190 nan 0.000 0.425 274 S N 1.860 117.676 115.700 0.194 0.000 2.569 274 S HA 0.518 4.988 4.470 0.000 0.000 0.280 274 S C -0.395 174.314 174.600 0.181 0.000 1.111 274 S CA -0.486 57.850 58.200 0.227 0.000 0.887 274 S CB 2.024 65.473 63.200 0.416 0.000 1.095 274 S HN 0.814 nan 8.310 nan 0.000 0.476 275 S N 1.266 117.050 115.700 0.140 0.000 2.548 275 S HA 0.199 4.669 4.470 0.000 0.000 0.277 275 S C 1.300 175.965 174.600 0.109 0.000 1.315 275 S CA -0.139 58.128 58.200 0.112 0.000 1.050 275 S CB 0.414 63.677 63.200 0.105 0.000 0.918 275 S HN 0.787 nan 8.310 nan 0.000 0.497 276 S N 2.821 118.568 115.700 0.079 0.000 2.501 276 S HA -0.052 4.418 4.470 0.000 0.000 0.220 276 S C 1.241 175.862 174.600 0.034 0.000 0.997 276 S CA 0.613 58.839 58.200 0.044 0.000 0.919 276 S CB -0.253 62.962 63.200 0.025 0.000 0.778 276 S HN 0.901 nan 8.310 nan 0.000 0.523 277 D N 1.681 122.109 120.400 0.047 0.000 2.240 277 D HA -0.039 4.601 4.640 0.000 0.000 0.206 277 D C 1.567 177.897 176.300 0.050 0.000 0.963 277 D CA 0.491 54.516 54.000 0.041 0.000 0.863 277 D CB -0.224 40.599 40.800 0.040 0.000 0.973 277 D HN 0.386 nan 8.370 nan 0.000 0.501 278 K N 0.057 120.498 120.400 0.069 0.000 2.228 278 K HA 0.057 4.377 4.320 0.000 0.000 0.202 278 K C 1.530 178.196 176.600 0.110 0.000 1.051 278 K CA 0.553 56.883 56.287 0.073 0.000 0.960 278 K CB 0.205 32.764 32.500 0.100 0.000 0.743 278 K HN 0.107 nan 8.250 nan 0.000 0.458 279 N N 0.064 118.842 118.700 0.131 0.000 2.407 279 N HA 0.079 4.819 4.740 0.000 0.000 0.182 279 N C 1.157 176.774 175.510 0.178 0.000 1.079 279 N CA 0.552 53.712 53.050 0.183 0.000 0.882 279 N CB 0.668 39.271 38.487 0.194 0.000 1.106 279 N HN 0.072 nan 8.380 nan 0.000 0.461 280 L N 1.070 122.329 121.223 0.060 0.000 2.857 280 L HA 0.370 4.710 4.340 0.000 0.000 0.249 280 L C -0.029 176.855 176.870 0.024 0.000 1.172 280 L CA -0.021 54.815 54.840 -0.008 0.000 0.980 280 L CB 0.226 42.184 42.059 -0.169 0.000 1.299 280 L HN -0.024 nan 8.230 nan 0.000 0.535 281 L N 0.317 121.570 121.223 0.050 0.000 3.660 281 L HA -0.229 4.111 4.340 0.000 0.000 0.440 281 L C 0.294 177.173 176.870 0.015 0.000 1.262 281 L CA 0.301 55.162 54.840 0.034 0.000 0.837 281 L CB -1.924 40.159 42.059 0.040 0.000 1.689 281 L HN 0.310 nan 8.230 nan 0.000 0.890 282 T N 0.290 114.851 114.554 0.011 0.000 2.929 282 T HA 0.607 4.957 4.350 0.000 0.000 0.284 282 T C -2.059 172.650 174.700 0.014 0.000 1.014 282 T CA -1.530 60.573 62.100 0.005 0.000 1.051 282 T CB 1.670 70.535 68.868 -0.005 0.000 1.028 282 T HN 0.141 nan 8.240 nan 0.000 0.485 283 P HA 0.140 nan 4.420 nan 0.000 0.271 283 P C -0.003 177.310 177.300 0.023 0.000 1.233 283 P CA -0.519 62.592 63.100 0.018 0.000 0.789 283 P CB 0.365 32.076 31.700 0.017 0.000 0.951 284 I N 0.509 121.096 120.570 0.027 0.000 2.815 284 I HA 0.085 4.255 4.170 0.000 0.000 0.291 284 I C 1.816 177.951 176.117 0.030 0.000 1.209 284 I CA 1.662 62.981 61.300 0.033 0.000 1.431 284 I CB -0.452 37.571 38.000 0.037 0.000 1.351 284 I HN 0.866 nan 8.210 nan 0.000 0.585 285 G N 4.241 113.061 108.800 0.033 0.000 2.977 285 G HA2 -0.042 3.918 3.960 0.000 0.000 0.211 285 G HA3 -0.042 3.918 3.960 0.000 0.000 0.211 285 G C 0.254 175.173 174.900 0.032 0.000 0.994 285 G CA -0.103 45.015 45.100 0.030 0.000 0.795 285 G HN 1.012 nan 8.290 nan 0.000 0.518 286 G N -0.584 108.236 108.800 0.033 0.000 2.630 286 G HA2 0.818 4.778 3.960 0.000 0.000 0.296 286 G HA3 0.818 4.778 3.960 0.000 0.000 0.296 286 G C -0.152 174.782 174.900 0.056 0.000 1.285 286 G CA 0.076 45.198 45.100 0.038 0.000 0.958 286 G HN 1.172 nan 8.290 nan 0.000 0.479 287 G N -1.338 107.505 108.800 0.073 0.000 2.630 287 G HA2 0.653 4.613 3.960 0.000 0.000 0.296 287 G HA3 0.653 4.613 3.960 0.000 0.000 0.296 287 G C -1.323 173.660 174.900 0.138 0.000 1.285 287 G CA -0.829 44.332 45.100 0.102 0.000 0.958 287 G HN 0.666 nan 8.290 nan 0.000 0.479 288 L N 0.324 121.667 121.223 0.199 0.000 2.381 288 L HA 0.628 4.968 4.340 0.000 0.000 0.274 288 L C -0.769 176.329 176.870 0.381 0.000 0.988 288 L CA -1.021 54.003 54.840 0.306 0.000 0.824 288 L CB 2.185 44.459 42.059 0.358 0.000 1.263 288 L HN 0.189 nan 8.230 nan 0.000 0.410 289 V N 3.222 123.344 119.914 0.347 0.000 2.531 289 V HA 0.579 4.699 4.120 0.000 0.000 0.301 289 V C -0.916 175.353 176.094 0.292 0.000 1.034 289 V CA -0.668 61.760 62.300 0.213 0.000 0.865 289 V CB 1.457 33.351 31.823 0.119 0.000 0.995 289 V HN 0.667 nan 8.190 nan 0.000 0.424 290 Y N 1.903 122.234 120.300 0.052 0.000 2.615 290 Y HA 0.927 5.477 4.550 0.000 0.000 0.341 290 Y C -0.193 175.681 175.900 -0.044 0.000 1.089 290 Y CA -0.914 57.142 58.100 -0.072 0.000 1.049 290 Y CB 2.085 40.307 38.460 -0.396 0.000 1.296 290 Y HN 0.609 nan 8.280 nan 0.000 0.470 291 S N -0.956 114.744 115.700 0.001 0.000 2.656 291 S HA 0.326 4.796 4.470 0.000 0.000 0.265 291 S C -0.060 174.409 174.600 -0.219 0.000 1.132 291 S CA -0.120 58.018 58.200 -0.103 0.000 0.819 291 S CB 0.767 64.004 63.200 0.061 0.000 1.119 291 S HN 1.225 nan 8.310 nan 0.000 0.476 292 T N -1.137 113.259 114.554 -0.263 0.000 3.044 292 T HA 0.261 4.611 4.350 0.000 0.000 0.250 292 T C 0.136 174.866 174.700 0.049 0.000 1.081 292 T CA 0.347 62.318 62.100 -0.216 0.000 1.040 292 T CB -0.218 68.481 68.868 -0.281 0.000 0.962 292 T HN 0.411 nan 8.240 nan 0.000 0.506 293 D N 1.541 121.996 120.400 0.092 0.000 2.468 293 D HA 0.566 5.206 4.640 0.000 0.000 0.218 293 D C 1.329 177.723 176.300 0.156 0.000 1.155 293 D CA -0.220 53.867 54.000 0.145 0.000 0.924 293 D CB 0.937 41.831 40.800 0.156 0.000 1.029 293 D HN 0.223 nan 8.370 nan 0.000 0.515 294 A N 4.034 126.895 122.820 0.068 0.000 1.940 294 A HA -0.217 4.103 4.320 0.000 0.000 0.219 294 A C 1.886 179.419 177.584 -0.084 0.000 1.176 294 A CA 1.384 53.281 52.037 -0.234 0.000 0.631 294 A CB -0.290 18.370 19.000 -0.567 0.000 0.814 294 A HN 0.644 nan 8.150 nan 0.000 0.446 295 E N -1.547 118.654 120.200 0.003 0.000 2.085 295 E HA -0.205 4.145 4.350 0.000 0.000 0.194 295 E C 1.764 178.406 176.600 0.070 0.000 0.994 295 E CA 1.405 57.821 56.400 0.027 0.000 0.801 295 E CB -0.292 29.447 29.700 0.065 0.000 0.743 295 E HN 0.681 nan 8.360 nan 0.000 0.453 296 F N 0.816 120.762 119.950 -0.006 0.000 2.186 296 F HA -0.111 4.416 4.527 0.000 0.000 0.299 296 F C 2.034 177.834 175.800 -0.001 0.000 1.090 296 F CA 0.724 58.730 58.000 0.010 0.000 1.307 296 F CB -0.014 39.032 39.000 0.076 0.000 1.019 296 F HN -0.080 nan 8.300 nan 0.000 0.489 297 I N 0.546 121.140 120.570 0.039 0.000 2.286 297 I HA -0.290 3.880 4.170 0.000 0.000 0.248 297 I C 2.226 178.271 176.117 -0.121 0.000 1.115 297 I CA 1.490 62.764 61.300 -0.043 0.000 1.392 297 I CB -0.473 37.535 38.000 0.014 0.000 1.065 297 I HN 0.015 nan 8.210 nan 0.000 0.418 298 K N -0.086 120.245 120.400 -0.115 0.000 2.026 298 K HA -0.186 4.134 4.320 0.000 0.000 0.208 298 K C 2.066 178.581 176.600 -0.141 0.000 1.048 298 K CA 1.301 57.518 56.287 -0.117 0.000 0.929 298 K CB -0.228 32.211 32.500 -0.101 0.000 0.713 298 K HN 0.224 nan 8.250 nan 0.000 0.439 299 E N 0.957 121.039 120.200 -0.195 0.000 2.118 299 E HA -0.184 4.166 4.350 0.000 0.000 0.195 299 E C 2.038 178.485 176.600 -0.255 0.000 0.992 299 E CA 1.054 57.314 56.400 -0.234 0.000 0.804 299 E CB -0.188 29.315 29.700 -0.328 0.000 0.741 299 E HN 0.368 nan 8.360 nan 0.000 0.458 300 I N 1.300 121.664 120.570 -0.343 0.000 2.208 300 I HA -0.263 3.907 4.170 0.000 0.000 0.245 300 I C 2.399 178.465 176.117 -0.085 0.000 1.097 300 I CA 1.518 62.670 61.300 -0.246 0.000 1.363 300 I CB -0.361 37.502 38.000 -0.229 0.000 1.051 300 I HN 0.064 nan 8.210 nan 0.000 0.413 301 S N 0.234 115.891 115.700 -0.072 0.000 2.607 301 S HA 0.068 4.538 4.470 0.000 0.000 0.224 301 S C 1.563 176.167 174.600 0.007 0.000 0.969 301 S CA 0.278 58.469 58.200 -0.015 0.000 0.927 301 S CB -0.277 62.895 63.200 -0.047 0.000 0.772 301 S HN 0.443 nan 8.310 nan 0.000 0.533 302 L N 0.901 122.110 121.223 -0.023 0.000 2.640 302 L HA 0.303 4.643 4.340 0.000 0.000 0.230 302 L C 1.634 178.514 176.870 0.016 0.000 1.123 302 L CA 0.052 54.889 54.840 -0.006 0.000 0.900 302 L CB 0.073 42.108 42.059 -0.041 0.000 1.146 302 L HN 0.310 nan 8.230 nan 0.000 0.484 303 S N -1.391 114.326 115.700 0.029 0.000 2.486 303 S HA -0.007 4.463 4.470 0.000 0.000 0.220 303 S C 0.490 175.140 174.600 0.084 0.000 1.011 303 S CA -0.190 58.031 58.200 0.035 0.000 0.921 303 S CB -0.006 63.202 63.200 0.012 0.000 0.785 303 S HN 0.286 nan 8.310 nan 0.000 0.517 304 Y N 5.429 125.738 120.300 0.015 0.000 2.496 304 Y HA 0.193 4.743 4.550 -0.000 0.000 0.334 304 Y C -2.483 173.438 175.900 0.034 0.000 1.080 304 Y CA -2.162 55.959 58.100 0.035 0.000 1.355 304 Y CB 0.526 39.009 38.460 0.037 0.000 1.193 304 Y HN 0.076 nan 8.280 nan 0.000 0.523 305 P HA 0.319 nan 4.420 nan 0.000 0.287 305 P C 0.130 177.533 177.300 0.173 0.000 1.281 305 P CA 0.513 63.637 63.100 0.040 0.000 0.781 305 P CB 1.308 32.977 31.700 -0.052 0.000 0.903 306 G N 3.774 112.695 108.800 0.200 0.000 2.693 306 G HA2 -0.196 3.764 3.960 0.000 0.000 0.226 306 G HA3 -0.196 3.764 3.960 0.000 0.000 0.226 306 G C -0.777 174.275 174.900 0.253 0.000 1.354 306 G CA -0.764 44.456 45.100 0.200 0.000 0.873 306 G HN 0.679 nan 8.290 nan 0.000 0.562 307 R N -0.183 120.419 120.500 0.169 0.000 2.536 307 R HA 0.740 5.080 4.340 0.000 0.000 0.279 307 R C 0.496 176.844 176.300 0.080 0.000 1.001 307 R CA 0.025 56.176 56.100 0.085 0.000 1.027 307 R CB 1.559 31.899 30.300 0.067 0.000 1.096 307 R HN 1.223 nan 8.270 nan 0.000 0.502 308 A N 0.647 123.432 122.820 -0.058 0.000 2.435 308 A HA 0.479 4.799 4.320 0.000 0.000 0.296 308 A C -0.634 176.909 177.584 -0.068 0.000 1.147 308 A CA -0.673 51.321 52.037 -0.072 0.000 0.775 308 A CB 1.734 20.552 19.000 -0.304 0.000 1.340 308 A HN 0.582 nan 8.150 nan 0.000 0.427 309 S N -0.159 115.518 115.700 -0.038 0.000 2.549 309 S HA 0.387 4.857 4.470 0.000 0.000 0.279 309 S C 1.103 175.649 174.600 -0.090 0.000 1.321 309 S CA 0.139 58.319 58.200 -0.033 0.000 1.054 309 S CB 0.823 64.021 63.200 -0.003 0.000 0.899 309 S HN 1.660 nan 8.310 nan 0.000 0.497 310 A N 4.445 127.221 122.820 -0.073 0.000 2.123 310 A HA 0.113 4.433 4.320 0.000 0.000 0.214 310 A C 2.083 179.620 177.584 -0.079 0.000 1.152 310 A CA 1.202 53.152 52.037 -0.145 0.000 0.728 310 A CB -1.103 17.826 19.000 -0.117 0.000 0.814 310 A HN 0.870 nan 8.150 nan 0.000 0.464 311 T N 1.601 116.152 114.554 -0.006 0.000 2.624 311 T HA -0.134 4.216 4.350 0.000 0.000 0.268 311 T C -0.128 174.566 174.700 -0.010 0.000 1.041 311 T CA 2.044 64.155 62.100 0.019 0.000 1.159 311 T CB -1.117 67.767 68.868 0.028 0.000 0.863 311 T HN 0.510 nan 8.240 nan 0.000 0.434 312 P HA 0.013 nan 4.420 nan 0.000 0.217 312 P C 1.654 178.922 177.300 -0.052 0.000 1.150 312 P CA 0.800 63.882 63.100 -0.029 0.000 0.832 312 P CB -0.242 31.445 31.700 -0.022 0.000 0.787 313 V N 0.367 120.212 119.914 -0.116 0.000 2.307 313 V HA -0.178 3.942 4.120 0.000 0.000 0.245 313 V C 2.849 178.893 176.094 -0.085 0.000 1.045 313 V CA 1.634 63.845 62.300 -0.148 0.000 1.024 313 V CB -1.151 30.439 31.823 -0.389 0.000 0.651 313 V HN -0.067 nan 8.190 nan 0.000 0.449 314 V N 0.605 120.479 119.914 -0.065 0.000 2.407 314 V HA -0.243 3.877 4.120 0.000 0.000 0.248 314 V C 2.336 178.445 176.094 0.025 0.000 1.055 314 V CA 1.955 64.265 62.300 0.017 0.000 1.049 314 V CB -0.888 31.001 31.823 0.110 0.000 0.662 314 V HN 0.567 nan 8.190 nan 0.000 0.455 315 N N 0.037 118.742 118.700 0.007 0.000 2.166 315 N HA -0.140 4.600 4.740 0.000 0.000 0.186 315 N C 1.933 177.433 175.510 -0.016 0.000 1.019 315 N CA 1.961 55.013 53.050 0.003 0.000 0.856 315 N CB -0.381 38.107 38.487 0.001 0.000 0.993 315 N HN 0.460 nan 8.380 nan 0.000 0.426 316 T N 1.653 116.190 114.554 -0.028 0.000 2.701 316 T HA -0.069 4.281 4.350 0.000 0.000 0.263 316 T C 1.911 176.569 174.700 -0.069 0.000 1.040 316 T CA 0.434 62.498 62.100 -0.059 0.000 1.147 316 T CB -0.347 68.491 68.868 -0.049 0.000 0.865 316 T HN 0.081 nan 8.240 nan 0.000 0.426 317 L N 1.528 122.736 121.223 -0.026 0.000 2.189 317 L HA -0.037 4.303 4.340 0.000 0.000 0.214 317 L C 2.193 179.057 176.870 -0.010 0.000 1.097 317 L CA 1.424 56.262 54.840 -0.003 0.000 0.764 317 L CB -0.676 41.423 42.059 0.067 0.000 0.900 317 L HN 0.086 nan 8.230 nan 0.000 0.436 318 V N -1.510 118.403 119.914 -0.003 0.000 2.591 318 V HA -0.130 3.990 4.120 0.000 0.000 0.249 318 V C 2.440 178.509 176.094 -0.041 0.000 1.053 318 V CA 1.479 63.777 62.300 -0.004 0.000 1.068 318 V CB -0.115 31.718 31.823 0.017 0.000 0.689 318 V HN 0.474 nan 8.190 nan 0.000 0.462 319 S N 0.222 115.881 115.700 -0.068 0.000 2.371 319 S HA -0.039 4.431 4.470 0.000 0.000 0.224 319 S C 1.901 176.422 174.600 -0.131 0.000 1.029 319 S CA 1.247 59.394 58.200 -0.088 0.000 0.978 319 S CB -0.231 62.901 63.200 -0.115 0.000 0.833 319 S HN 0.440 nan 8.310 nan 0.000 0.466 320 L N 1.190 122.299 121.223 -0.189 0.000 1.989 320 L HA -0.115 4.225 4.340 0.000 0.000 0.211 320 L C 2.252 179.044 176.870 -0.130 0.000 1.071 320 L CA 1.257 55.964 54.840 -0.221 0.000 0.749 320 L CB -0.642 41.275 42.059 -0.236 0.000 0.890 320 L HN 0.278 nan 8.230 nan 0.000 0.431 321 L N -1.202 119.951 121.223 -0.117 0.000 2.156 321 L HA -0.071 4.269 4.340 0.000 0.000 0.208 321 L C 1.870 178.685 176.870 -0.091 0.000 1.095 321 L CA 0.112 54.876 54.840 -0.127 0.000 0.770 321 L CB -0.378 41.575 42.059 -0.177 0.000 0.914 321 L HN 0.206 nan 8.230 nan 0.000 0.439 325 S N 0.041 115.802 115.700 0.101 0.000 2.368 325 S HA -0.082 4.388 4.470 0.000 0.000 0.224 325 S C 2.045 176.720 174.600 0.124 0.000 1.029 325 S CA 1.471 59.746 58.200 0.125 0.000 0.988 325 S CB -0.191 63.040 63.200 0.052 0.000 0.838 325 S HN 0.499 nan 8.310 nan 0.000 0.462 326 K N 2.222 122.667 120.400 0.075 0.000 1.969 326 K HA -0.077 4.243 4.320 0.000 0.000 0.216 326 K C 2.024 178.666 176.600 0.070 0.000 1.048 326 K CA 1.803 58.123 56.287 0.055 0.000 0.948 326 K CB -1.264 31.255 32.500 0.031 0.000 0.726 326 K HN 0.564 nan 8.250 nan 0.000 0.442 327 N N -0.181 118.562 118.700 0.071 0.000 2.192 327 N HA -0.226 4.514 4.740 0.000 0.000 0.188 327 N C 1.926 177.485 175.510 0.082 0.000 1.013 327 N CA 0.999 54.086 53.050 0.061 0.000 0.863 327 N CB -0.219 38.301 38.487 0.056 0.000 0.990 327 N HN 0.196 nan 8.380 nan 0.000 0.430 328 Y N 1.634 121.962 120.300 0.047 0.000 2.163 328 Y HA -0.035 4.515 4.550 0.000 0.000 0.288 328 Y C 2.041 177.971 175.900 0.050 0.000 1.136 328 Y CA 1.140 59.286 58.100 0.077 0.000 1.147 328 Y CB -0.259 38.305 38.460 0.174 0.000 0.987 328 Y HN -0.017 nan 8.280 nan 0.000 0.509 329 L N 0.149 121.445 121.223 0.122 0.000 2.265 329 L HA -0.209 4.131 4.340 0.000 0.000 0.215 329 L C 2.397 179.242 176.870 -0.042 0.000 1.117 329 L CA 1.695 56.553 54.840 0.030 0.000 0.782 329 L CB -0.466 41.622 42.059 0.049 0.000 0.914 329 L HN 0.371 nan 8.230 nan 0.000 0.441 330 E N 0.559 120.737 120.200 -0.038 0.000 2.112 330 E HA -0.161 4.189 4.350 0.000 0.000 0.190 330 E C 2.389 178.938 176.600 -0.085 0.000 0.979 330 E CA 0.557 56.930 56.400 -0.045 0.000 0.814 330 E CB 0.122 29.809 29.700 -0.021 0.000 0.762 330 E HN 0.468 nan 8.360 nan 0.000 0.460 331 L N 0.459 121.595 121.223 -0.146 0.000 2.083 331 L HA -0.158 4.182 4.340 0.000 0.000 0.209 331 L C 2.454 179.212 176.870 -0.187 0.000 1.083 331 L CA 0.602 55.337 54.840 -0.175 0.000 0.752 331 L CB -0.195 41.712 42.059 -0.254 0.000 0.899 331 L HN 0.109 nan 8.230 nan 0.000 0.433 332 V N -0.236 119.533 119.914 -0.241 0.000 2.407 332 V HA -0.297 3.823 4.120 0.000 0.000 0.248 332 V C 2.526 178.575 176.094 -0.075 0.000 1.055 332 V CA 1.658 63.864 62.300 -0.157 0.000 1.049 332 V CB -0.515 31.233 31.823 -0.126 0.000 0.662 332 V HN 0.411 nan 8.190 nan 0.000 0.455 333 K N 0.193 120.554 120.400 -0.064 0.000 2.025 333 K HA -0.161 4.159 4.320 0.000 0.000 0.207 333 K C 2.056 178.635 176.600 -0.035 0.000 1.049 333 K CA 1.463 57.728 56.287 -0.037 0.000 0.933 333 K CB -0.179 32.303 32.500 -0.030 0.000 0.714 333 K HN 0.421 nan 8.250 nan 0.000 0.438 334 N N 1.159 119.833 118.700 -0.044 0.000 2.272 334 N HA -0.191 4.549 4.740 0.000 0.000 0.185 334 N C 1.703 177.193 175.510 -0.032 0.000 1.014 334 N CA 0.774 53.803 53.050 -0.036 0.000 0.870 334 N CB -0.173 38.291 38.487 -0.040 0.000 0.975 334 N HN 0.289 nan 8.380 nan 0.000 0.433 335 Q N 1.668 121.444 119.800 -0.039 0.000 1.993 335 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 335 Q C 1.549 177.541 176.000 -0.013 0.000 0.984 335 Q CA 1.423 57.211 55.803 -0.025 0.000 0.837 335 Q CB -0.086 28.637 28.738 -0.025 0.000 0.902 335 Q HN 0.316 nan 8.270 nan 0.000 0.423 336 K N 0.256 120.648 120.400 -0.014 0.000 2.059 336 K HA -0.172 4.148 4.320 0.000 0.000 0.212 336 K C 1.826 178.420 176.600 -0.010 0.000 1.050 336 K CA 1.642 57.924 56.287 -0.010 0.000 0.927 336 K CB -0.207 32.287 32.500 -0.010 0.000 0.714 336 K HN 0.276 nan 8.250 nan 0.000 0.447 337 N N 0.274 118.967 118.700 -0.013 0.000 2.309 337 N HA -0.067 4.673 4.740 0.000 0.000 0.182 337 N C 1.738 177.241 175.510 -0.011 0.000 1.018 337 N CA 0.860 53.902 53.050 -0.013 0.000 0.876 337 N CB -0.053 38.425 38.487 -0.015 0.000 0.972 337 N HN 0.059 nan 8.380 nan 0.000 0.434 338 S N 0.744 116.438 115.700 -0.010 0.000 2.371 338 S HA -0.025 4.445 4.470 0.000 0.000 0.224 338 S C 1.861 176.462 174.600 0.002 0.000 1.029 338 S CA 0.732 58.928 58.200 -0.006 0.000 0.978 338 S CB 0.133 63.329 63.200 -0.007 0.000 0.833 338 S HN 0.218 nan 8.310 nan 0.000 0.466 339 K N 1.813 122.216 120.400 0.005 0.000 1.985 339 K HA -0.039 4.281 4.320 0.000 0.000 0.210 339 K C 2.000 178.611 176.600 0.018 0.000 1.047 339 K CA 1.427 57.724 56.287 0.018 0.000 0.932 339 K CB -0.446 32.062 32.500 0.013 0.000 0.716 339 K HN 0.229 nan 8.250 nan 0.000 0.439 340 K N 0.812 121.214 120.400 0.003 0.000 2.059 340 K HA -0.178 4.142 4.320 0.000 0.000 0.212 340 K C 2.219 178.805 176.600 -0.024 0.000 1.050 340 K CA 1.502 57.783 56.287 -0.010 0.000 0.927 340 K CB -0.332 32.158 32.500 -0.016 0.000 0.714 340 K HN 0.185 nan 8.250 nan 0.000 0.447 341 L N 1.436 122.647 121.223 -0.019 0.000 2.012 341 L HA -0.193 4.147 4.340 0.000 0.000 0.210 341 L C 2.312 179.167 176.870 -0.025 0.000 1.073 341 L CA 1.091 55.916 54.840 -0.026 0.000 0.748 341 L CB -0.289 41.759 42.059 -0.017 0.000 0.891 341 L HN 0.317 nan 8.230 nan 0.000 0.431 342 L N -0.180 121.043 121.223 -0.001 0.000 2.127 342 L HA -0.245 4.095 4.340 0.000 0.000 0.211 342 L C 1.990 178.873 176.870 0.021 0.000 1.089 342 L CA 1.918 56.772 54.840 0.023 0.000 0.757 342 L CB -0.908 41.182 42.059 0.051 0.000 0.899 342 L HN 0.395 nan 8.230 nan 0.000 0.434 343 D N 0.241 120.635 120.400 -0.010 0.000 2.154 343 D HA -0.139 4.501 4.640 0.000 0.000 0.211 343 D C 1.280 177.363 176.300 -0.363 0.000 0.977 343 D CA 1.084 54.996 54.000 -0.148 0.000 0.869 343 D CB -0.260 40.513 40.800 -0.045 0.000 1.022 343 D HN 0.573 nan 8.370 nan 0.000 0.461 344 E N 0.937 121.003 120.200 -0.224 0.000 2.780 344 E HA 0.040 4.390 4.350 0.000 0.000 0.234 344 E C 1.105 177.615 176.600 -0.149 0.000 1.425 344 E CA 0.162 56.441 56.400 -0.201 0.000 1.481 344 E CB -0.141 29.484 29.700 -0.125 0.000 1.357 344 E HN 0.295 nan 8.360 nan 0.000 0.431 345 L N -0.526 120.600 121.223 -0.161 0.000 2.304 345 L HA 0.028 4.368 4.340 0.000 0.000 0.247 345 L C 1.304 178.122 176.870 -0.085 0.000 1.110 345 L CA 0.010 54.794 54.840 -0.094 0.000 1.249 345 L CB 0.024 42.052 42.059 -0.052 0.000 2.495 345 L HN 0.276 nan 8.230 nan 0.000 0.543 346 L N 1.074 122.241 121.223 -0.093 0.000 2.217 346 L HA -0.044 4.296 4.340 0.000 0.000 0.211 346 L C 1.889 178.722 176.870 -0.062 0.000 1.107 346 L CA 1.793 56.629 54.840 -0.006 0.000 0.783 346 L CB -0.852 41.289 42.059 0.138 0.000 0.919 346 L HN 0.341 nan 8.230 nan 0.000 0.442 347 N N -0.584 117.920 118.700 -0.326 0.000 2.331 347 N HA -0.181 4.559 4.740 0.000 0.000 0.180 347 N C 1.119 176.546 175.510 -0.139 0.000 1.019 347 N CA 1.183 54.023 53.050 -0.349 0.000 0.881 347 N CB 0.105 38.198 38.487 -0.656 0.000 0.972 347 N HN 0.353 nan 8.380 nan 0.000 0.435 348 D N 0.925 121.254 120.400 -0.117 0.000 2.117 348 D HA -0.085 4.555 4.640 0.000 0.000 0.198 348 D C 1.818 178.102 176.300 -0.027 0.000 0.982 348 D CA 0.217 54.179 54.000 -0.064 0.000 0.828 348 D CB -0.253 40.513 40.800 -0.058 0.000 0.967 348 D HN 0.176 nan 8.370 nan 0.000 0.464 349 L N 0.566 121.782 121.223 -0.013 0.000 2.362 349 L HA -0.061 4.279 4.340 0.000 0.000 0.219 349 L C 1.553 178.439 176.870 0.026 0.000 1.134 349 L CA 1.231 56.078 54.840 0.013 0.000 0.807 349 L CB -0.533 41.543 42.059 0.027 0.000 0.927 349 L HN -0.063 nan 8.230 nan 0.000 0.447 350 S N -0.223 115.494 115.700 0.029 0.000 2.423 350 S HA -0.083 4.387 4.470 0.000 0.000 0.231 350 S C 1.752 176.367 174.600 0.026 0.000 1.014 350 S CA 0.683 58.909 58.200 0.045 0.000 0.965 350 S CB 0.083 63.324 63.200 0.068 0.000 0.785 350 S HN 0.417 nan 8.310 nan 0.000 0.495 351 K N 1.591 121.997 120.400 0.011 0.000 2.103 351 K HA 0.094 4.414 4.320 0.000 0.000 0.204 351 K C 1.870 178.476 176.600 0.010 0.000 1.052 351 K CA 0.783 57.075 56.287 0.007 0.000 0.945 351 K CB -0.235 32.262 32.500 -0.004 0.000 0.722 351 K HN 0.241 nan 8.250 nan 0.000 0.443 352 K N 0.817 121.223 120.400 0.011 0.000 1.973 352 K HA -0.050 4.270 4.320 0.000 0.000 0.210 352 K C 1.857 178.468 176.600 0.018 0.000 1.045 352 K CA 1.414 57.709 56.287 0.013 0.000 0.937 352 K CB -0.965 31.543 32.500 0.012 0.000 0.721 352 K HN 0.424 nan 8.250 nan 0.000 0.438 353 T N -2.086 112.482 114.554 0.024 0.000 2.833 353 T HA 0.308 4.658 4.350 0.000 0.000 0.312 353 T C 1.709 176.427 174.700 0.029 0.000 1.085 353 T CA -0.080 62.037 62.100 0.028 0.000 0.955 353 T CB 0.176 69.065 68.868 0.035 0.000 1.353 353 T HN 0.198 nan 8.240 nan 0.000 0.544 354 G N 0.118 108.939 108.800 0.034 0.000 2.586 354 G HA2 0.286 4.246 3.960 0.000 0.000 0.218 354 G HA3 0.286 4.246 3.960 0.000 0.000 0.218 354 G C 0.915 175.835 174.900 0.034 0.000 1.216 354 G CA 0.924 46.045 45.100 0.035 0.000 0.786 354 G HN 1.772 nan 8.290 nan 0.000 0.583 355 G N -1.834 106.988 108.800 0.036 0.000 2.331 355 G HA2 0.451 4.411 3.960 0.000 0.000 0.479 355 G HA3 0.451 4.411 3.960 0.000 0.000 0.479 355 G C -0.309 174.605 174.900 0.023 0.000 1.262 355 G CA 0.263 45.385 45.100 0.037 0.000 1.029 355 G HN 1.414 nan 8.290 nan 0.000 0.487 356 K N -2.126 118.294 120.400 0.034 0.000 4.062 356 K HA -0.081 4.239 4.320 0.000 0.000 0.792 356 K C -0.798 175.808 176.600 0.010 0.000 1.157 356 K CA 0.791 57.076 56.287 -0.004 0.000 1.329 356 K CB -1.720 30.718 32.500 -0.105 0.000 2.450 356 K HN 1.909 nan 8.250 nan 0.000 0.310 357 F N 5.803 125.717 119.950 -0.060 0.000 2.494 357 F HA 0.340 4.867 4.527 0.000 0.000 0.351 357 F C 0.417 176.179 175.800 -0.063 0.000 1.205 357 F CA -0.622 57.349 58.000 -0.048 0.000 1.125 357 F CB 0.120 39.103 39.000 -0.028 0.000 1.268 357 F HN 0.351 nan 8.300 nan 0.000 0.593 358 L N 4.334 125.305 121.223 -0.420 0.000 2.554 358 L HA -0.104 4.236 4.340 0.000 0.000 0.293 358 L C 0.271 176.860 176.870 -0.470 0.000 1.252 358 L CA 0.376 54.983 54.840 -0.388 0.000 0.862 358 L CB 0.110 41.962 42.059 -0.343 0.000 1.113 358 L HN 0.539 nan 8.230 nan 0.000 0.510 359 D N 2.935 123.191 120.400 -0.241 0.000 2.485 359 D HA 0.401 5.041 4.640 0.000 0.000 0.221 359 D C -0.505 175.713 176.300 -0.136 0.000 1.112 359 D CA -0.441 53.454 54.000 -0.175 0.000 0.911 359 D CB 0.667 41.425 40.800 -0.071 0.000 1.019 359 D HN 0.234 nan 8.370 nan 0.000 0.516 360 V N 0.884 120.697 119.914 -0.169 0.000 2.994 360 V HA 0.494 4.614 4.120 0.000 0.000 0.318 360 V C 1.364 177.402 176.094 -0.093 0.000 1.085 360 V CA -0.801 61.435 62.300 -0.106 0.000 0.998 360 V CB 1.823 33.582 31.823 -0.106 0.000 1.063 360 V HN 0.446 nan 8.190 nan 0.000 0.447 361 E N 1.050 121.213 120.200 -0.062 0.000 2.072 361 E HA -0.080 4.270 4.350 0.000 0.000 0.190 361 E C 1.324 177.815 176.600 -0.182 0.000 0.982 361 E CA 0.941 57.279 56.400 -0.104 0.000 0.803 361 E CB 0.054 29.747 29.700 -0.013 0.000 0.755 361 E HN 0.870 nan 8.360 nan 0.000 0.453 362 S N 1.673 117.343 115.700 -0.051 0.000 2.810 362 S HA -0.057 4.413 4.470 0.000 0.000 0.329 362 S C -1.643 172.888 174.600 -0.116 0.000 1.231 362 S CA -0.421 57.778 58.200 -0.002 0.000 1.042 362 S CB 0.819 64.077 63.200 0.097 0.000 0.756 362 S HN 0.206 nan 8.310 nan 0.000 0.504 363 P HA 0.255 nan 4.420 nan 0.000 0.262 363 P C 0.544 177.833 177.300 -0.018 0.000 1.304 363 P CA 0.173 63.158 63.100 -0.191 0.000 0.859 363 P CB 0.101 31.589 31.700 -0.352 0.000 1.310 364 I N -1.310 119.297 120.570 0.061 0.000 4.033 364 I HA 0.255 4.425 4.170 0.000 0.000 0.296 364 I C 0.890 177.040 176.117 0.055 0.000 1.210 364 I CA -0.015 61.330 61.300 0.076 0.000 1.341 364 I CB 0.384 38.457 38.000 0.121 0.000 1.369 364 I HN -0.178 nan 8.210 nan 0.000 0.453 365 A N 0.463 123.326 122.820 0.072 0.000 2.350 365 A HA 0.813 5.133 4.320 0.000 0.000 0.324 365 A C -0.437 177.181 177.584 0.056 0.000 1.118 365 A CA -0.253 51.829 52.037 0.075 0.000 0.783 365 A CB 1.130 20.195 19.000 0.108 0.000 1.236 365 A HN 0.080 nan 8.150 nan 0.000 0.457 366 S N -0.678 115.063 115.700 0.067 0.000 2.648 366 S HA 0.713 5.183 4.470 0.000 0.000 0.305 366 S C -0.840 173.763 174.600 0.006 0.000 1.094 366 S CA -0.415 57.796 58.200 0.017 0.000 0.983 366 S CB 1.369 64.676 63.200 0.178 0.000 1.101 366 S HN 0.874 nan 8.310 nan 0.000 0.514 367 C N 1.832 121.052 119.300 -0.133 0.000 2.535 367 C HA 0.663 5.123 4.460 0.000 0.000 0.319 367 C C -0.401 174.542 174.990 -0.078 0.000 1.171 367 C CA -0.788 58.204 59.018 -0.045 0.000 1.394 367 C CB 0.202 27.872 27.740 -0.117 0.000 1.990 367 C HN 0.906 nan 8.230 nan 0.000 0.466 368 I N 1.848 122.466 120.570 0.080 0.000 2.569 368 I HA 0.514 4.684 4.170 0.000 0.000 0.296 368 I C 0.074 176.254 176.117 0.106 0.000 1.028 368 I CA 0.337 61.690 61.300 0.089 0.000 1.082 368 I CB 1.835 39.923 38.000 0.147 0.000 1.264 368 I HN 0.689 nan 8.210 nan 0.000 0.429 369 S N 4.676 120.397 115.700 0.035 0.000 2.632 369 S HA 0.644 5.114 4.470 0.000 0.000 0.271 369 S C -0.778 173.872 174.600 0.083 0.000 1.260 369 S CA -0.459 57.775 58.200 0.056 0.000 1.010 369 S CB 1.773 64.923 63.200 -0.083 0.000 0.965 369 S HN 0.502 nan 8.310 nan 0.000 0.534 370 V N 1.774 121.751 119.914 0.105 0.000 3.204 370 V HA 0.383 4.503 4.120 0.000 0.000 0.298 370 V C -0.489 175.656 176.094 0.085 0.000 1.328 370 V CA -0.628 61.722 62.300 0.083 0.000 1.035 370 V CB 2.255 34.122 31.823 0.074 0.000 1.095 370 V HN 0.881 nan 8.190 nan 0.000 0.442 371 N N 1.364 120.103 118.700 0.066 0.000 2.197 371 N HA 0.105 4.845 4.740 0.000 0.000 0.184 371 N C 0.803 176.344 175.510 0.052 0.000 1.030 371 N CA 1.000 54.086 53.050 0.061 0.000 0.851 371 N CB -0.093 38.423 38.487 0.049 0.000 1.003 371 N HN 0.663 nan 8.380 nan 0.000 0.430 372 S N 0.740 116.466 115.700 0.043 0.000 2.586 372 S HA -0.096 4.374 4.470 0.000 0.000 0.256 372 S C 0.010 174.629 174.600 0.032 0.000 1.392 372 S CA -0.123 58.097 58.200 0.034 0.000 0.983 372 S CB 0.044 63.262 63.200 0.029 0.000 0.897 372 S HN 0.265 nan 8.310 nan 0.000 0.566 373 D N 1.116 121.530 120.400 0.023 0.000 2.371 373 D HA 0.201 4.841 4.640 0.000 0.000 0.256 373 D C -1.667 174.637 176.300 0.006 0.000 1.193 373 D CA -1.980 52.029 54.000 0.016 0.000 0.881 373 D CB 0.940 41.746 40.800 0.010 0.000 1.143 373 D HN -0.012 nan 8.370 nan 0.000 0.473 374 P HA -0.196 nan 4.420 nan 0.000 0.213 374 P C 1.617 178.898 177.300 -0.032 0.000 1.170 374 P CA 0.756 63.837 63.100 -0.031 0.000 0.902 374 P CB 0.171 31.821 31.700 -0.084 0.000 0.789 375 V N 0.022 119.914 119.914 -0.038 0.000 2.363 375 V HA -0.308 3.812 4.120 0.000 0.000 0.254 375 V C 2.236 178.318 176.094 -0.020 0.000 1.074 375 V CA 2.081 64.360 62.300 -0.035 0.000 1.069 375 V CB -1.287 30.516 31.823 -0.034 0.000 0.659 375 V HN 0.228 nan 8.190 nan 0.000 0.455 376 E N -0.367 119.827 120.200 -0.009 0.000 2.072 376 E HA -0.095 4.255 4.350 0.000 0.000 0.190 376 E C 2.140 178.747 176.600 0.012 0.000 0.982 376 E CA 1.201 57.602 56.400 0.001 0.000 0.803 376 E CB -0.156 29.547 29.700 0.005 0.000 0.755 376 E HN 0.598 nan 8.360 nan 0.000 0.453 377 I N 1.169 121.746 120.570 0.012 0.000 2.315 377 I HA -0.235 3.935 4.170 0.000 0.000 0.248 377 I C 2.496 178.629 176.117 0.027 0.000 1.117 377 I CA 0.763 62.075 61.300 0.021 0.000 1.404 377 I CB -0.338 37.675 38.000 0.022 0.000 1.071 377 I HN 0.072 nan 8.210 nan 0.000 0.419 378 A N 1.178 124.008 122.820 0.018 0.000 1.835 378 A HA -0.146 4.174 4.320 0.000 0.000 0.215 378 A C 2.589 180.209 177.584 0.060 0.000 1.199 378 A CA 1.897 53.952 52.037 0.029 0.000 0.615 378 A CB -1.088 17.912 19.000 0.001 0.000 0.838 378 A HN 0.391 nan 8.150 nan 0.000 0.444 379 A N -0.544 122.299 122.820 0.039 0.000 2.024 379 A HA -0.205 4.115 4.320 0.000 0.000 0.220 379 A C 2.095 179.739 177.584 0.100 0.000 1.164 379 A CA 2.106 54.178 52.037 0.059 0.000 0.643 379 A CB -0.467 18.533 19.000 -0.001 0.000 0.806 379 A HN 0.573 nan 8.150 nan 0.000 0.451 380 K N -0.693 119.746 120.400 0.066 0.000 2.365 380 K HA 0.092 4.412 4.320 0.000 0.000 0.199 380 K C 1.589 178.228 176.600 0.065 0.000 1.045 380 K CA 0.629 56.952 56.287 0.059 0.000 0.962 380 K CB -0.163 32.360 32.500 0.038 0.000 0.759 380 K HN 0.520 nan 8.250 nan 0.000 0.469 381 L N -0.531 120.738 121.223 0.077 0.000 2.168 381 L HA -0.069 4.271 4.340 0.000 0.000 0.203 381 L C 2.097 179.013 176.870 0.077 0.000 1.078 381 L CA 0.515 55.394 54.840 0.064 0.000 0.780 381 L CB -0.377 41.718 42.059 0.060 0.000 0.939 381 L HN 0.177 nan 8.230 nan 0.000 0.451 382 Y N 1.341 121.642 120.300 0.002 0.000 2.193 382 Y HA -0.263 4.287 4.550 0.000 0.000 0.285 382 Y C 1.270 177.171 175.900 0.002 0.000 1.166 382 Y CA 1.621 59.721 58.100 0.001 0.000 1.181 382 Y CB -0.363 38.096 38.460 -0.002 0.000 0.976 382 Y HN 0.203 nan 8.280 nan 0.000 0.520 383 N N 0.508 119.281 118.700 0.123 0.000 3.052 383 N HA 0.227 4.967 4.740 0.000 0.000 0.302 383 N C -0.695 174.815 175.510 -0.001 0.000 1.332 383 N CA 0.014 53.094 53.050 0.051 0.000 1.129 383 N CB -0.041 38.508 38.487 0.103 0.000 1.436 383 N HN 0.328 nan 8.380 nan 0.000 0.536 384 L N -0.284 120.912 121.223 -0.044 0.000 3.766 384 L HA 0.222 4.562 4.340 0.000 0.000 0.370 384 L C 0.293 177.128 176.870 -0.059 0.000 1.320 384 L CA -0.148 54.672 54.840 -0.034 0.000 1.098 384 L CB 0.410 42.464 42.059 -0.008 0.000 1.405 384 L HN 0.036 nan 8.230 nan 0.000 0.608 385 R N -1.334 119.099 120.500 -0.112 0.000 3.922 385 R HA -0.130 4.210 4.340 0.000 0.000 0.447 385 R C -0.011 176.225 176.300 -0.108 0.000 1.035 385 R CA 1.053 57.079 56.100 -0.122 0.000 1.289 385 R CB -1.979 28.277 30.300 -0.074 0.000 1.906 385 R HN 0.141 nan 8.270 nan 0.000 0.540 386 V N 1.317 121.181 119.914 -0.083 0.000 2.508 386 V HA 0.334 4.454 4.120 0.000 0.000 0.281 386 V C 0.792 176.858 176.094 -0.046 0.000 1.041 386 V CA 0.383 62.658 62.300 -0.042 0.000 1.016 386 V CB 1.595 33.416 31.823 -0.004 0.000 0.984 386 V HN 0.142 nan 8.190 nan 0.000 0.478 387 T N 3.667 118.207 114.554 -0.023 0.000 2.841 387 T HA 0.644 4.994 4.350 0.000 0.000 0.283 387 T C 0.892 175.616 174.700 0.041 0.000 1.000 387 T CA 0.603 62.708 62.100 0.010 0.000 0.977 387 T CB 1.494 70.355 68.868 -0.011 0.000 0.979 387 T HN 1.185 nan 8.240 nan 0.000 0.446 388 G N 3.796 112.639 108.800 0.072 0.000 2.232 388 G HA2 -0.147 3.813 3.960 0.000 0.000 0.226 388 G HA3 -0.147 3.813 3.960 0.000 0.000 0.226 388 G C -1.671 173.271 174.900 0.071 0.000 0.996 388 G CA -0.402 44.739 45.100 0.068 0.000 0.626 388 G HN 0.688 nan 8.290 nan 0.000 0.509 389 P HA 0.492 nan 4.420 nan 0.000 0.271 389 P C -0.347 176.980 177.300 0.045 0.000 1.218 389 P CA 0.061 63.198 63.100 0.061 0.000 0.780 389 P CB 1.019 32.754 31.700 0.057 0.000 0.901 390 R N 0.606 121.126 120.500 0.033 0.000 2.589 390 R HA 0.653 4.993 4.340 0.000 0.000 0.293 390 R C 0.033 176.297 176.300 -0.059 0.000 0.963 390 R CA -0.556 55.530 56.100 -0.024 0.000 0.905 390 R CB 1.850 32.124 30.300 -0.044 0.000 1.144 390 R HN 0.677 nan 8.270 nan 0.000 0.459 391 G N 3.645 112.383 108.800 -0.104 0.000 2.728 391 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 391 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 391 G C -1.059 173.709 174.900 -0.219 0.000 1.401 391 G CA -0.275 44.739 45.100 -0.142 0.000 1.007 391 G HN 0.290 nan 8.290 nan 0.000 0.527 392 I N 1.079 121.391 120.570 -0.429 0.000 2.493 392 I HA 0.388 4.558 4.170 0.000 0.000 0.298 392 I C 0.241 176.175 176.117 -0.304 0.000 0.998 392 I CA -0.822 60.231 61.300 -0.412 0.000 1.137 392 I CB 2.215 39.872 38.000 -0.572 0.000 1.310 392 I HN 0.257 nan 8.210 nan 0.000 0.445 393 K N 4.676 125.022 120.400 -0.091 0.000 2.172 393 K HA 0.246 4.566 4.320 0.000 0.000 0.276 393 K C 0.916 177.599 176.600 0.137 0.000 1.013 393 K CA -0.634 55.669 56.287 0.026 0.000 0.913 393 K CB 1.225 33.750 32.500 0.042 0.000 1.055 393 K HN 0.553 nan 8.250 nan 0.000 0.461 394 K N 0.169 120.702 120.400 0.222 0.000 2.362 394 K HA -0.168 4.152 4.320 0.000 0.000 0.202 394 K C 1.342 178.113 176.600 0.284 0.000 1.045 394 K CA 1.622 58.112 56.287 0.339 0.000 0.936 394 K CB -0.004 32.652 32.500 0.259 0.000 0.747 394 K HN 0.387 nan 8.250 nan 0.000 0.467 395 T N 0.620 115.301 114.554 0.212 0.000 3.086 395 T HA -0.024 4.326 4.350 0.000 0.000 0.250 395 T C -0.193 174.671 174.700 0.274 0.000 1.074 395 T CA -0.349 61.886 62.100 0.226 0.000 0.988 395 T CB -0.135 68.819 68.868 0.144 0.000 0.988 395 T HN 0.176 nan 8.240 nan 0.000 0.530 396 D N 1.070 121.611 120.400 0.235 0.000 2.508 396 D HA 0.083 4.723 4.640 0.000 0.000 0.224 396 D C 0.868 177.355 176.300 0.312 0.000 1.171 396 D CA -0.124 54.007 54.000 0.219 0.000 1.006 396 D CB 0.231 41.105 40.800 0.123 0.000 1.073 396 D HN 0.365 nan 8.370 nan 0.000 0.513 397 H N 2.084 121.243 119.070 0.148 0.000 2.255 397 H HA -0.217 4.339 4.556 0.000 0.000 0.290 397 H C 1.514 176.985 175.328 0.238 0.000 1.087 397 H CA 1.660 57.808 56.048 0.168 0.000 1.213 397 H CB -0.526 29.316 29.762 0.132 0.000 1.349 397 H HN 0.458 nan 8.280 nan 0.000 0.487 398 F N 0.703 120.812 119.950 0.265 0.000 2.095 398 F HA -0.144 4.383 4.527 0.000 0.000 0.298 398 F C 2.592 178.478 175.800 0.144 0.000 1.104 398 F CA 1.804 59.930 58.000 0.211 0.000 1.232 398 F CB -0.716 38.368 39.000 0.139 0.000 0.987 398 F HN 0.204 nan 8.300 nan 0.000 0.475 399 G N -0.443 108.483 108.800 0.209 0.000 2.470 399 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 399 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 399 G C 1.384 176.293 174.900 0.016 0.000 1.121 399 G CA 0.966 46.089 45.100 0.039 0.000 0.766 399 G HN 0.382 nan 8.290 nan 0.000 0.553 400 N N -0.952 117.787 118.700 0.067 0.000 2.356 400 N HA -0.011 4.729 4.740 0.000 0.000 0.178 400 N C 0.957 176.484 175.510 0.028 0.000 1.075 400 N CA 0.562 53.624 53.050 0.020 0.000 0.889 400 N CB 0.406 38.916 38.487 0.038 0.000 0.999 400 N HN 0.184 nan 8.380 nan 0.000 0.464 401 C N 1.164 120.493 119.300 0.050 0.000 4.397 401 C HA -0.267 4.193 4.460 0.000 0.000 0.291 401 C C -0.758 174.381 174.990 0.249 0.000 1.408 401 C CA 0.218 59.251 59.018 0.024 0.000 1.971 401 C CB -2.764 24.858 27.740 -0.196 0.000 1.258 401 C HN 0.521 nan 8.230 nan 0.000 0.795 402 Y N -0.367 119.975 120.300 0.069 0.000 2.332 402 Y HA 0.547 5.097 4.550 -0.000 0.000 0.325 402 Y C 0.315 176.130 175.900 -0.143 0.000 1.054 402 Y CA -1.061 57.036 58.100 -0.004 0.000 1.119 402 Y CB 0.527 38.992 38.460 0.008 0.000 1.168 402 Y HN 0.140 nan 8.280 nan 0.000 0.439 403 L N 4.291 125.177 121.223 -0.561 0.000 2.191 403 L HA -0.007 4.333 4.340 0.000 0.000 0.212 403 L C 1.604 177.853 176.870 -1.034 0.000 1.103 403 L CA 1.240 55.672 54.840 -0.679 0.000 0.769 403 L CB -0.549 41.278 42.059 -0.387 0.000 0.908 403 L HN 0.819 nan 8.230 nan 0.000 0.438 404 G N -0.831 107.155 108.800 -1.356 0.000 2.504 404 G HA2 0.185 4.145 3.960 0.000 0.000 0.257 404 G HA3 0.185 4.145 3.960 0.000 0.000 0.257 404 G C -0.373 174.227 174.900 -0.500 0.000 1.451 404 G CA -0.296 44.287 45.100 -0.861 0.000 1.059 404 G HN 0.008 nan 8.290 nan 0.000 0.550 405 T N 0.086 114.623 114.554 -0.027 0.000 2.799 405 T HA 0.348 4.698 4.350 0.000 0.000 0.286 405 T C -0.820 174.108 174.700 0.380 0.000 0.973 405 T CA -0.016 62.183 62.100 0.165 0.000 1.035 405 T CB 1.087 70.028 68.868 0.122 0.000 0.932 405 T HN 0.319 nan 8.240 nan 0.000 0.469 406 Y N 1.787 122.237 120.300 0.250 0.000 2.300 406 Y HA 0.266 4.816 4.550 -0.000 0.000 0.328 406 Y C 1.873 177.808 175.900 0.057 0.000 1.270 406 Y CA -0.201 58.011 58.100 0.187 0.000 1.352 406 Y CB 1.247 39.840 38.460 0.223 0.000 1.286 406 Y HN 0.658 nan 8.280 nan 0.000 0.536 407 T N 2.564 116.533 114.554 -0.974 0.000 3.085 407 T HA 0.037 4.388 4.350 0.000 0.000 0.263 407 T C -0.214 173.947 174.700 -0.898 0.000 1.127 407 T CA 0.912 62.478 62.100 -0.890 0.000 1.103 407 T CB -0.447 67.816 68.868 -1.008 0.000 0.921 407 T HN 0.601 nan 8.240 nan 0.000 0.510 408 H N 0.080 119.017 119.070 -0.222 0.000 2.977 408 H HA 0.416 4.972 4.556 0.000 0.000 0.350 408 H C -1.338 174.270 175.328 0.467 0.000 1.238 408 H CA -0.890 55.257 56.048 0.165 0.000 1.124 408 H CB 1.463 31.322 29.762 0.162 0.000 1.866 408 H HN 0.135 nan 8.280 nan 0.000 0.550 409 D N 1.747 122.443 120.400 0.494 0.000 2.414 409 D HA 0.235 4.875 4.640 0.000 0.000 0.232 409 D C -0.449 176.051 176.300 0.333 0.000 1.070 409 D CA -0.093 54.086 54.000 0.299 0.000 0.839 409 D CB 1.449 42.348 40.800 0.164 0.000 1.079 409 D HN 0.402 nan 8.370 nan 0.000 0.521 410 Y N -0.572 119.815 120.300 0.146 0.000 2.698 410 Y HA 0.732 5.282 4.550 0.000 0.000 0.332 410 Y C -0.820 175.120 175.900 0.067 0.000 1.119 410 Y CA -1.328 56.830 58.100 0.096 0.000 1.109 410 Y CB 1.542 40.064 38.460 0.104 0.000 1.308 410 Y HN 0.048 nan 8.280 nan 0.000 0.499 411 I N 2.588 123.283 120.570 0.209 0.000 2.517 411 I HA 0.359 4.529 4.170 0.000 0.000 0.280 411 I C -0.683 175.545 176.117 0.185 0.000 1.061 411 I CA -0.816 60.553 61.300 0.114 0.000 1.091 411 I CB 1.716 39.768 38.000 0.086 0.000 1.205 411 I HN 0.658 nan 8.210 nan 0.000 0.459 415 A N 0.313 123.139 122.820 0.010 0.000 3.248 415 A HA 0.805 5.125 4.320 0.000 0.000 0.315 415 A C 0.062 177.642 177.584 -0.007 0.000 0.974 415 A CA -0.269 51.772 52.037 0.007 0.000 0.939 415 A CB -0.397 18.614 19.000 0.019 0.000 1.061 415 A HN 0.815 nan 8.150 nan 0.000 0.481 416 A N 0.611 123.412 122.820 -0.030 0.000 2.366 416 A HA 0.542 4.862 4.320 0.000 0.000 0.250 416 A C 0.551 178.122 177.584 -0.022 0.000 1.099 416 A CA -0.321 51.689 52.037 -0.045 0.000 0.794 416 A CB 0.094 19.046 19.000 -0.080 0.000 1.056 416 A HN 1.029 nan 8.150 nan 0.000 0.499 417 I N 0.269 120.832 120.570 -0.012 0.000 2.710 417 I HA 0.342 4.512 4.170 0.000 0.000 0.286 417 I C 1.320 177.419 176.117 -0.031 0.000 1.181 417 I CA 1.754 63.038 61.300 -0.028 0.000 1.430 417 I CB 0.280 38.264 38.000 -0.027 0.000 1.367 417 I HN 1.214 nan 8.210 nan 0.000 0.577 418 G N 4.791 113.564 108.800 -0.044 0.000 2.176 418 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 418 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 418 G C 0.178 175.065 174.900 -0.022 0.000 0.979 418 G CA 0.124 45.205 45.100 -0.032 0.000 0.641 418 G HN 0.717 nan 8.290 nan 0.000 0.530 419 V N 1.304 121.206 119.914 -0.020 0.000 2.655 419 V HA 0.529 4.649 4.120 0.000 0.000 0.300 419 V C 1.043 177.129 176.094 -0.013 0.000 1.044 419 V CA -0.055 62.237 62.300 -0.014 0.000 1.095 419 V CB 0.438 32.255 31.823 -0.011 0.000 0.952 419 V HN 0.428 nan 8.190 nan 0.000 0.485 420 R N 4.096 124.590 120.500 -0.010 0.000 2.459 420 R HA 0.333 4.673 4.340 0.000 0.000 0.281 420 R C 1.390 177.686 176.300 -0.008 0.000 1.050 420 R CA 0.008 56.102 56.100 -0.010 0.000 1.055 420 R CB 0.857 31.151 30.300 -0.009 0.000 1.045 420 R HN 0.835 nan 8.270 nan 0.000 0.495 421 T N 1.629 116.178 114.554 -0.008 0.000 2.665 421 T HA -0.215 4.135 4.350 0.000 0.000 0.268 421 T C 1.146 175.843 174.700 -0.006 0.000 1.035 421 T CA 1.862 63.958 62.100 -0.007 0.000 1.151 421 T CB -0.139 68.724 68.868 -0.009 0.000 0.862 421 T HN 0.617 nan 8.240 nan 0.000 0.438 422 E N 1.172 121.368 120.200 -0.006 0.000 2.070 422 E HA -0.178 4.172 4.350 0.000 0.000 0.197 422 E C 2.142 178.740 176.600 -0.004 0.000 1.004 422 E CA 1.374 57.771 56.400 -0.006 0.000 0.805 422 E CB -0.234 29.461 29.700 -0.007 0.000 0.744 422 E HN 0.410 nan 8.360 nan 0.000 0.451 423 D N 0.325 120.723 120.400 -0.004 0.000 2.158 423 D HA -0.162 4.478 4.640 0.000 0.000 0.197 423 D C 1.949 178.252 176.300 0.004 0.000 0.995 423 D CA 1.003 55.003 54.000 -0.001 0.000 0.846 423 D CB -0.060 40.739 40.800 -0.001 0.000 0.941 423 D HN 0.228 nan 8.370 nan 0.000 0.456 424 I N 0.006 120.578 120.570 0.004 0.000 2.185 424 I HA -0.191 3.979 4.170 0.000 0.000 0.235 424 I C 2.527 178.648 176.117 0.007 0.000 1.069 424 I CA 0.328 61.633 61.300 0.008 0.000 1.354 424 I CB -0.321 37.682 38.000 0.006 0.000 1.093 424 I HN -0.168 nan 8.210 nan 0.000 0.411 425 V N 1.729 121.643 119.914 0.001 0.000 2.250 425 V HA -0.353 3.767 4.120 0.000 0.000 0.250 425 V C 2.011 178.106 176.094 0.001 0.000 1.060 425 V CA 2.498 64.797 62.300 -0.001 0.000 1.030 425 V CB -0.950 30.870 31.823 -0.005 0.000 0.643 425 V HN 0.470 nan 8.190 nan 0.000 0.445 426 N N 0.229 118.929 118.700 0.001 0.000 2.396 426 N HA -0.096 4.644 4.740 0.000 0.000 0.180 426 N C 1.944 177.457 175.510 0.005 0.000 1.028 426 N CA 1.314 54.364 53.050 0.001 0.000 0.893 426 N CB -0.329 38.156 38.487 -0.003 0.000 0.967 426 N HN 0.683 nan 8.380 nan 0.000 0.440 427 S N -0.659 115.047 115.700 0.009 0.000 2.387 427 S HA -0.010 4.460 4.470 0.000 0.000 0.226 427 S C 1.947 176.560 174.600 0.022 0.000 1.026 427 S CA 0.590 58.800 58.200 0.016 0.000 0.972 427 S CB -0.587 62.625 63.200 0.021 0.000 0.814 427 S HN 0.026 nan 8.310 nan 0.000 0.477 428 V N 1.757 121.683 119.914 0.021 0.000 2.453 428 V HA -0.092 4.028 4.120 0.000 0.000 0.247 428 V C 2.967 179.072 176.094 0.018 0.000 1.048 428 V CA 1.749 64.063 62.300 0.024 0.000 1.049 428 V CB -1.166 30.668 31.823 0.018 0.000 0.672 428 V HN 0.637 nan 8.190 nan 0.000 0.457 429 S N -0.063 115.643 115.700 0.011 0.000 2.351 429 S HA -0.228 4.242 4.470 0.000 0.000 0.220 429 S C 2.107 176.713 174.600 0.011 0.000 1.035 429 S CA 1.459 59.664 58.200 0.008 0.000 1.031 429 S CB -0.250 62.952 63.200 0.004 0.000 0.928 429 S HN 0.447 nan 8.310 nan 0.000 0.433 430 K N 1.239 121.646 120.400 0.011 0.000 2.360 430 K HA -0.013 4.307 4.320 0.000 0.000 0.201 430 K C 1.933 178.544 176.600 0.019 0.000 1.046 430 K CA 0.366 56.660 56.287 0.012 0.000 0.940 430 K CB -0.557 31.949 32.500 0.009 0.000 0.748 430 K HN 0.383 nan 8.250 nan 0.000 0.465 431 L N 1.353 122.590 121.223 0.023 0.000 2.084 431 L HA -0.085 4.255 4.340 0.000 0.000 0.202 431 L C 1.763 178.649 176.870 0.028 0.000 1.074 431 L CA 1.592 56.450 54.840 0.030 0.000 0.757 431 L CB -0.638 41.445 42.059 0.039 0.000 0.918 431 L HN 0.172 nan 8.230 nan 0.000 0.444 432 E N 0.373 120.587 120.200 0.024 0.000 2.114 432 E HA -0.299 4.051 4.350 0.000 0.000 0.199 432 E C 1.836 178.447 176.600 0.019 0.000 1.008 432 E CA 1.571 57.983 56.400 0.021 0.000 0.810 432 E CB -0.192 29.517 29.700 0.014 0.000 0.739 432 E HN 0.500 nan 8.360 nan 0.000 0.456 433 K N 0.176 120.586 120.400 0.016 0.000 2.520 433 K HA -0.099 4.221 4.320 0.000 0.000 0.197 433 K C 0.862 177.473 176.600 0.018 0.000 1.044 433 K CA 0.665 56.961 56.287 0.015 0.000 0.938 433 K CB -0.118 32.389 32.500 0.013 0.000 0.767 433 K HN 0.201 nan 8.250 nan 0.000 0.481 434 I N 0.000 120.583 120.570 0.021 0.000 2.984 434 I HA 0.000 4.170 4.170 0.000 0.000 0.288 434 I CA 0.000 61.314 61.300 0.024 0.000 1.566 434 I CB 0.000 38.015 38.000 0.026 0.000 1.214 434 I HN 0.000 nan 8.210 nan 0.000 0.494