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 2b4g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLKVNILGH EFSNPFMNAA GVLCTTEEDL RRMTESESGS LIGKSCTLAP DATA SEQUENCE RTGNPEPRYF GLPLGSINSM GLPNLGVDFY LSYAAQTHDY SRKPLFLSMS DATA SEQUENCE GLSVEESVEM VKKLVPITKE KGTILELNLS CPNVPGKPQV GYDFDTTRTY DATA SEQUENCE LQKVSEAYGL PFGVKMPPYF DIAHFDMAAA VLNDFPLVKF ITCVNSIGNG DATA SEQUENCE LVIDPANETV VIKPKQGFGG LGGKYVLPTA LANVNAFFRR CPDKLVFGCG DATA SEQUENCE GVYSGEEAFL HILAGASMVQ VGTALHDEGP IIFARLNKEL QEIMTNKGYK DATA SEQUENCE TLDEFRGRVK TMD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 S N 4.145 119.907 115.700 0.103 0.000 2.603 2 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 2 S C -0.450 174.210 174.600 0.100 0.000 1.168 2 S CA -0.661 57.594 58.200 0.091 0.000 0.963 2 S CB 0.958 64.201 63.200 0.073 0.000 1.078 2 S HN 0.868 nan 8.310 nan 0.000 0.477 3 L N 3.192 124.474 121.223 0.099 0.000 2.653 3 L HA 0.313 4.653 4.340 -0.000 0.000 0.231 3 L C 0.769 177.669 176.870 0.051 0.000 1.153 3 L CA 0.017 54.910 54.840 0.089 0.000 0.933 3 L CB -0.198 41.939 42.059 0.130 0.000 1.175 3 L HN 0.449 nan 8.230 nan 0.000 0.473 4 K N 0.652 121.087 120.400 0.058 0.000 2.319 4 K HA 0.335 4.654 4.320 -0.000 0.000 0.265 4 K C -0.586 176.038 176.600 0.040 0.000 1.000 4 K CA 0.017 56.344 56.287 0.066 0.000 0.943 4 K CB 1.406 33.948 32.500 0.070 0.000 0.950 4 K HN -0.168 nan 8.250 nan 0.000 0.485 5 V N 2.954 122.919 119.914 0.086 0.000 2.623 5 V HA 0.212 4.331 4.120 -0.000 0.000 0.304 5 V C -0.905 175.312 176.094 0.205 0.000 1.054 5 V CA -1.012 61.327 62.300 0.065 0.000 0.882 5 V CB 1.866 33.648 31.823 -0.069 0.000 1.002 5 V HN 0.756 nan 8.190 nan 0.000 0.424 6 N N 6.056 124.846 118.700 0.150 0.000 2.626 6 N HA 0.648 5.388 4.740 -0.000 0.000 0.249 6 N C -0.926 174.692 175.510 0.179 0.000 1.021 6 N CA -0.059 53.097 53.050 0.178 0.000 0.886 6 N CB 2.105 40.652 38.487 0.100 0.000 1.149 6 N HN 0.826 nan 8.380 nan 0.000 0.517 7 I N -2.327 118.415 120.570 0.286 0.000 3.102 7 I HA 0.434 4.604 4.170 -0.000 0.000 0.310 7 I C 0.304 176.628 176.117 0.345 0.000 1.246 7 I CA -0.999 60.453 61.300 0.254 0.000 0.979 7 I CB 2.032 40.156 38.000 0.206 0.000 1.267 7 I HN 0.240 nan 8.210 nan 0.000 0.451 8 L N 2.536 123.919 121.223 0.267 0.000 4.001 8 L HA -0.228 4.112 4.340 -0.000 0.000 0.413 8 L C 1.118 178.144 176.870 0.260 0.000 1.185 8 L CA 0.809 55.828 54.840 0.297 0.000 0.963 8 L CB -2.098 40.191 42.059 0.383 0.000 1.976 8 L HN 1.375 nan 8.230 nan 0.000 0.939 9 G N -1.117 107.747 108.800 0.107 0.000 2.160 9 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 9 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 9 G C 0.150 174.845 174.900 -0.342 0.000 1.008 9 G CA 0.628 45.670 45.100 -0.097 0.000 0.724 9 G HN 0.674 nan 8.290 nan 0.000 0.514 10 H N -0.734 118.348 119.070 0.019 0.000 2.821 10 H HA 0.525 5.081 4.556 -0.000 0.000 0.373 10 H C -0.563 174.710 175.328 -0.092 0.000 1.165 10 H CA -0.667 55.301 56.048 -0.133 0.000 1.154 10 H CB 2.039 31.567 29.762 -0.391 0.000 1.765 10 H HN 0.325 nan 8.280 nan 0.000 0.549 11 E N 2.183 122.349 120.200 -0.055 0.000 2.134 11 E HA 0.296 4.646 4.350 -0.000 0.000 0.278 11 E C -1.213 175.321 176.600 -0.111 0.000 0.959 11 E CA -0.495 55.908 56.400 0.004 0.000 0.783 11 E CB 0.635 30.341 29.700 0.010 0.000 1.095 11 E HN 0.248 nan 8.360 nan 0.000 0.399 12 F N 2.743 122.723 119.950 0.050 0.000 2.404 12 F HA 0.188 4.715 4.527 -0.000 0.000 0.339 12 F C 1.628 177.438 175.800 0.017 0.000 1.105 12 F CA -0.395 57.621 58.000 0.026 0.000 1.087 12 F CB 1.847 40.843 39.000 -0.006 0.000 1.143 12 F HN 0.475 nan 8.300 nan 0.000 0.491 13 S N 1.664 117.472 115.700 0.181 0.000 2.383 13 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 13 S C 0.229 174.907 174.600 0.129 0.000 1.026 13 S CA 1.502 59.776 58.200 0.123 0.000 0.981 13 S CB -0.501 62.756 63.200 0.095 0.000 0.818 13 S HN 0.847 nan 8.310 nan 0.000 0.472 14 N N -1.398 117.388 118.700 0.144 0.000 2.825 14 N HA 0.409 5.149 4.740 -0.000 0.000 0.253 14 N C -2.891 172.612 175.510 -0.012 0.000 1.426 14 N CA -1.389 51.724 53.050 0.104 0.000 0.851 14 N CB 1.002 39.618 38.487 0.216 0.000 1.470 14 N HN -0.233 nan 8.380 nan 0.000 0.517 15 P HA 0.152 nan 4.420 nan 0.000 0.249 15 P C -0.728 176.270 177.300 -0.504 0.000 1.229 15 P CA 0.368 63.193 63.100 -0.457 0.000 0.788 15 P CB -0.051 31.303 31.700 -0.577 0.000 1.072 16 F N 2.239 122.149 119.950 -0.067 0.000 2.399 16 F HA 0.434 4.961 4.527 -0.001 0.000 0.342 16 F C 1.258 176.987 175.800 -0.118 0.000 1.106 16 F CA -0.313 57.685 58.000 -0.002 0.000 1.196 16 F CB 0.547 39.688 39.000 0.235 0.000 1.163 16 F HN -0.146 nan 8.300 nan 0.000 0.547 17 M N 1.540 121.210 119.600 0.116 0.000 2.773 17 M HA 0.442 4.922 4.480 -0.000 0.000 0.270 17 M C -1.366 175.007 176.300 0.121 0.000 1.238 17 M CA -1.231 54.018 55.300 -0.086 0.000 0.832 17 M CB 2.099 34.609 32.600 -0.149 0.000 1.672 17 M HN 0.524 nan 8.290 nan 0.000 0.480 18 N N 1.254 119.996 118.700 0.070 0.000 2.444 18 N HA 0.415 5.155 4.740 -0.000 0.000 0.255 18 N C -0.687 174.855 175.510 0.054 0.000 1.255 18 N CA -0.119 53.033 53.050 0.171 0.000 0.933 18 N CB 0.968 39.530 38.487 0.125 0.000 1.143 18 N HN 0.825 nan 8.380 nan 0.000 0.453 19 A N 0.568 123.420 122.820 0.053 0.000 2.354 19 A HA 0.547 4.867 4.320 -0.000 0.000 0.269 19 A C 0.553 178.144 177.584 0.013 0.000 1.109 19 A CA -0.437 51.609 52.037 0.015 0.000 0.800 19 A CB -0.187 18.824 19.000 0.018 0.000 1.045 19 A HN 0.981 nan 8.150 nan 0.000 0.489 20 A N 1.134 123.952 122.820 -0.005 0.000 2.567 20 A HA 0.449 4.768 4.320 -0.000 0.000 0.240 20 A C 1.627 179.210 177.584 -0.001 0.000 1.053 20 A CA 1.051 53.081 52.037 -0.012 0.000 0.755 20 A CB -0.694 18.291 19.000 -0.025 0.000 0.978 20 A HN 2.747 nan 8.150 nan 0.000 0.507 21 G N 0.814 109.612 108.800 -0.005 0.000 2.254 21 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.225 21 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.225 21 G C 0.177 175.099 174.900 0.036 0.000 1.003 21 G CA 0.063 45.170 45.100 0.012 0.000 0.622 21 G HN 1.568 nan 8.290 nan 0.000 0.507 22 V N 1.907 121.849 119.914 0.046 0.000 2.370 22 V HA 0.647 4.767 4.120 -0.000 0.000 0.279 22 V C 1.071 177.188 176.094 0.038 0.000 1.029 22 V CA 0.125 62.462 62.300 0.061 0.000 0.870 22 V CB 1.320 33.194 31.823 0.086 0.000 0.984 22 V HN 1.297 nan 8.190 nan 0.000 0.451 23 L N 6.074 127.301 121.223 0.006 0.000 3.677 23 L HA -0.221 4.119 4.340 -0.000 0.000 0.464 23 L C 0.518 177.397 176.870 0.014 0.000 1.278 23 L CA 1.566 56.405 54.840 -0.003 0.000 0.806 23 L CB -0.671 41.394 42.059 0.010 0.000 1.610 23 L HN 1.084 nan 8.230 nan 0.000 0.867 24 C N -4.658 114.653 119.300 0.019 0.000 3.905 24 C HA 0.402 4.862 4.460 -0.000 0.000 0.330 24 C C 1.538 176.588 174.990 0.100 0.000 2.776 24 C CA 0.071 59.108 59.018 0.032 0.000 1.565 24 C CB -0.643 27.105 27.740 0.014 0.000 3.175 24 C HN 0.552 nan 8.230 nan 0.000 0.359 25 T N 2.156 116.770 114.554 0.100 0.000 2.953 25 T HA 0.143 4.493 4.350 -0.000 0.000 0.247 25 T C 1.155 175.939 174.700 0.140 0.000 1.029 25 T CA 2.038 64.243 62.100 0.174 0.000 1.144 25 T CB 0.073 68.983 68.868 0.069 0.000 0.870 25 T HN 0.849 nan 8.240 nan 0.000 0.446 26 T N -0.226 114.332 114.554 0.006 0.000 2.912 26 T HA 0.428 4.777 4.350 -0.000 0.000 0.280 26 T C 0.991 175.716 174.700 0.042 0.000 0.989 26 T CA -0.694 61.342 62.100 -0.107 0.000 0.995 26 T CB 2.025 70.831 68.868 -0.104 0.000 1.077 26 T HN 0.182 nan 8.240 nan 0.000 0.531 27 E N -0.005 120.275 120.200 0.134 0.000 2.085 27 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 27 E C 1.871 178.516 176.600 0.075 0.000 0.994 27 E CA 1.555 58.080 56.400 0.209 0.000 0.801 27 E CB -0.069 29.808 29.700 0.295 0.000 0.743 27 E HN 0.819 nan 8.360 nan 0.000 0.453 28 E N 0.951 121.178 120.200 0.046 0.000 2.110 28 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 28 E C 1.519 178.127 176.600 0.014 0.000 0.988 28 E CA 1.813 58.230 56.400 0.029 0.000 0.804 28 E CB -0.173 29.533 29.700 0.010 0.000 0.745 28 E HN 0.272 nan 8.360 nan 0.000 0.458 29 D N 0.163 120.562 120.400 -0.001 0.000 2.092 29 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 29 D C 2.055 178.353 176.300 -0.003 0.000 0.994 29 D CA 1.380 55.377 54.000 -0.005 0.000 0.828 29 D CB -0.358 40.440 40.800 -0.004 0.000 0.963 29 D HN 0.274 nan 8.370 nan 0.000 0.450 30 L N 0.393 121.591 121.223 -0.042 0.000 2.083 30 L HA -0.107 4.232 4.340 -0.000 0.000 0.209 30 L C 2.621 179.526 176.870 0.058 0.000 1.083 30 L CA 0.847 55.634 54.840 -0.089 0.000 0.752 30 L CB -0.364 41.391 42.059 -0.507 0.000 0.899 30 L HN -0.009 nan 8.230 nan 0.000 0.433 31 R N 0.796 121.346 120.500 0.082 0.000 2.083 31 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 31 R C 2.452 178.793 176.300 0.069 0.000 1.137 31 R CA 1.620 57.786 56.100 0.110 0.000 0.951 31 R CB -0.129 30.223 30.300 0.088 0.000 0.851 31 R HN 0.282 nan 8.270 nan 0.000 0.434 32 R N -0.382 120.146 120.500 0.046 0.000 2.096 32 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 32 R C 2.419 178.744 176.300 0.042 0.000 1.127 32 R CA 1.463 57.586 56.100 0.038 0.000 0.968 32 R CB -0.212 30.104 30.300 0.027 0.000 0.861 32 R HN 0.254 nan 8.270 nan 0.000 0.440 33 M N 0.122 119.745 119.600 0.038 0.000 2.117 33 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 33 M C 2.021 178.324 176.300 0.005 0.000 1.065 33 M CA 1.791 57.095 55.300 0.008 0.000 1.114 33 M CB -0.875 31.725 32.600 -0.001 0.000 1.361 33 M HN 0.113 nan 8.290 nan 0.000 0.408 34 T N -0.004 114.591 114.554 0.068 0.000 2.821 34 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 34 T C 1.691 176.403 174.700 0.020 0.000 1.046 34 T CA 1.146 63.292 62.100 0.077 0.000 1.139 34 T CB -0.156 68.788 68.868 0.125 0.000 0.871 34 T HN 0.466 nan 8.240 nan 0.000 0.454 35 E N 1.564 121.778 120.200 0.023 0.000 2.204 35 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 35 E C 1.467 178.079 176.600 0.019 0.000 0.989 35 E CA 0.384 56.794 56.400 0.016 0.000 0.824 35 E CB -0.020 29.693 29.700 0.022 0.000 0.756 35 E HN 0.514 nan 8.360 nan 0.000 0.477 36 S N 0.898 116.610 115.700 0.020 0.000 2.598 36 S HA -0.020 4.449 4.470 -0.000 0.000 0.256 36 S C 0.978 175.588 174.600 0.016 0.000 1.350 36 S CA -0.402 57.822 58.200 0.039 0.000 0.984 36 S CB 0.813 64.049 63.200 0.059 0.000 0.930 36 S HN -0.019 nan 8.310 nan 0.000 0.577 37 E N 0.833 121.074 120.200 0.068 0.000 2.511 37 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 37 E C 0.755 177.373 176.600 0.031 0.000 1.066 37 E CA 0.336 56.778 56.400 0.070 0.000 0.871 37 E CB -0.577 29.191 29.700 0.114 0.000 0.863 37 E HN 0.757 nan 8.360 nan 0.000 0.520 38 S N -0.464 115.128 115.700 -0.180 0.000 2.558 38 S HA 0.092 4.562 4.470 -0.000 0.000 0.291 38 S C 1.449 176.000 174.600 -0.082 0.000 1.306 38 S CA 0.044 58.021 58.200 -0.371 0.000 1.056 38 S CB 1.420 64.050 63.200 -0.950 0.000 0.836 38 S HN 0.154 nan 8.310 nan 0.000 0.504 39 G N 1.271 110.092 108.800 0.036 0.000 2.443 39 G HA2 0.210 4.169 3.960 -0.000 0.000 0.219 39 G HA3 0.210 4.169 3.960 -0.000 0.000 0.219 39 G C 0.573 175.595 174.900 0.203 0.000 1.131 39 G CA 0.653 45.833 45.100 0.134 0.000 0.775 39 G HN 0.923 nan 8.290 nan 0.000 0.547 40 S N -1.816 113.948 115.700 0.107 0.000 2.843 40 S HA 0.730 5.200 4.470 -0.000 0.000 0.301 40 S C -1.741 172.881 174.600 0.036 0.000 1.206 40 S CA -0.334 57.977 58.200 0.184 0.000 0.875 40 S CB 0.842 64.332 63.200 0.484 0.000 1.248 40 S HN 0.829 nan 8.310 nan 0.000 0.555 41 L N 0.108 121.403 121.223 0.119 0.000 2.622 41 L HA 0.828 5.168 4.340 -0.000 0.000 0.258 41 L C -1.758 175.197 176.870 0.142 0.000 0.996 41 L CA -0.952 53.918 54.840 0.050 0.000 0.858 41 L CB 1.787 43.852 42.059 0.011 0.000 1.449 41 L HN 0.764 nan 8.230 nan 0.000 0.411 42 I N 0.824 121.439 120.570 0.074 0.000 2.619 42 I HA 0.753 4.923 4.170 -0.000 0.000 0.292 42 I C 0.318 176.456 176.117 0.034 0.000 1.100 42 I CA -0.365 60.996 61.300 0.101 0.000 1.043 42 I CB 2.041 40.065 38.000 0.039 0.000 1.239 42 I HN 0.903 nan 8.210 nan 0.000 0.420 43 G N 4.457 113.270 108.800 0.021 0.000 2.527 43 G HA2 0.189 4.149 3.960 -0.000 0.000 0.248 43 G HA3 0.189 4.149 3.960 -0.000 0.000 0.248 43 G C -0.557 174.232 174.900 -0.185 0.000 1.231 43 G CA -0.454 44.598 45.100 -0.079 0.000 0.838 43 G HN 0.711 nan 8.290 nan 0.000 0.570 44 K N 1.043 121.295 120.400 -0.247 0.000 2.550 44 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 44 K C 0.723 177.116 176.600 -0.344 0.000 0.987 44 K CA 0.227 56.373 56.287 -0.236 0.000 1.048 44 K CB 0.070 32.485 32.500 -0.141 0.000 0.879 44 K HN 0.241 nan 8.250 nan 0.000 0.491 45 S N 3.883 119.474 115.700 -0.181 0.000 2.811 45 S HA -0.049 4.421 4.470 -0.000 0.000 0.325 45 S C 0.298 174.803 174.600 -0.158 0.000 1.224 45 S CA -0.024 58.087 58.200 -0.148 0.000 1.125 45 S CB -1.332 61.818 63.200 -0.084 0.000 0.867 45 S HN 0.693 nan 8.310 nan 0.000 0.512 46 C N 3.497 122.690 119.300 -0.178 0.000 2.325 46 C HA 0.951 5.410 4.460 -0.000 0.000 0.370 46 C C 0.628 175.625 174.990 0.012 0.000 1.217 46 C CA -0.826 58.151 59.018 -0.068 0.000 2.254 46 C CB 0.588 28.310 27.740 -0.029 0.000 2.282 46 C HN 0.759 nan 8.230 nan 0.000 0.564 47 T N -0.978 113.618 114.554 0.071 0.000 2.907 47 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 47 T C 0.666 175.415 174.700 0.081 0.000 1.066 47 T CA -0.853 61.282 62.100 0.059 0.000 1.012 47 T CB 1.132 70.028 68.868 0.047 0.000 1.184 47 T HN 0.683 nan 8.240 nan 0.000 0.522 48 L N 0.223 121.481 121.223 0.059 0.000 2.083 48 L HA 0.135 4.474 4.340 -0.000 0.000 0.209 48 L C 1.492 178.402 176.870 0.067 0.000 1.083 48 L CA 1.333 56.209 54.840 0.059 0.000 0.752 48 L CB -0.550 41.532 42.059 0.038 0.000 0.899 48 L HN 0.911 nan 8.230 nan 0.000 0.433 49 A N -1.124 121.732 122.820 0.059 0.000 2.337 49 A HA 0.593 4.913 4.320 -0.000 0.000 0.331 49 A C -2.409 175.213 177.584 0.064 0.000 1.137 49 A CA -1.645 50.425 52.037 0.055 0.000 0.807 49 A CB 0.556 19.579 19.000 0.037 0.000 1.250 49 A HN -0.132 nan 8.150 nan 0.000 0.468 50 P HA 0.162 nan 4.420 nan 0.000 0.266 50 P C -0.561 176.762 177.300 0.039 0.000 1.193 50 P CA 0.272 63.401 63.100 0.048 0.000 0.770 50 P CB 0.349 32.058 31.700 0.016 0.000 0.836 51 R N 1.279 121.804 120.500 0.041 0.000 2.574 51 R HA 0.342 4.682 4.340 -0.000 0.000 0.288 51 R C 0.675 176.990 176.300 0.025 0.000 1.004 51 R CA -0.363 55.757 56.100 0.033 0.000 0.895 51 R CB 1.291 31.614 30.300 0.039 0.000 1.191 51 R HN 0.325 nan 8.270 nan 0.000 0.444 52 T N 1.446 116.011 114.554 0.018 0.000 3.009 52 T HA 0.267 4.617 4.350 -0.000 0.000 0.258 52 T C 0.654 175.365 174.700 0.018 0.000 1.063 52 T CA 1.243 63.352 62.100 0.014 0.000 1.139 52 T CB -0.121 68.754 68.868 0.010 0.000 0.890 52 T HN 0.934 nan 8.240 nan 0.000 0.471 53 G N 1.234 110.046 108.800 0.021 0.000 2.582 53 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.222 53 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.222 53 G C -0.878 174.036 174.900 0.025 0.000 1.311 53 G CA -0.586 44.529 45.100 0.025 0.000 0.915 53 G HN 0.436 nan 8.290 nan 0.000 0.528 54 N N 1.761 120.479 118.700 0.030 0.000 2.445 54 N HA 0.567 5.307 4.740 -0.000 0.000 0.264 54 N C -2.067 173.463 175.510 0.034 0.000 1.227 54 N CA -0.762 52.306 53.050 0.031 0.000 0.963 54 N CB 0.413 38.921 38.487 0.035 0.000 1.188 54 N HN 0.524 nan 8.380 nan 0.000 0.491 55 P HA 0.129 nan 4.420 nan 0.000 0.271 55 P C -0.566 176.760 177.300 0.043 0.000 1.218 55 P CA 0.008 63.128 63.100 0.033 0.000 0.780 55 P CB 0.837 32.553 31.700 0.027 0.000 0.901 56 E N 2.705 122.933 120.200 0.046 0.000 2.349 56 E HA 0.286 4.636 4.350 -0.000 0.000 0.265 56 E C -1.959 174.675 176.600 0.057 0.000 1.064 56 E CA -1.659 54.777 56.400 0.060 0.000 0.886 56 E CB -0.150 29.586 29.700 0.060 0.000 1.036 56 E HN 0.412 nan 8.360 nan 0.000 0.413 57 P HA 0.117 nan 4.420 nan 0.000 0.280 57 P C -0.436 176.926 177.300 0.105 0.000 1.244 57 P CA -0.194 62.969 63.100 0.106 0.000 0.784 57 P CB 0.640 32.421 31.700 0.135 0.000 0.913 58 R N 1.095 121.675 120.500 0.132 0.000 2.531 58 R HA 0.263 4.603 4.340 -0.000 0.000 0.316 58 R C -0.724 175.683 176.300 0.179 0.000 0.955 58 R CA -0.317 55.857 56.100 0.123 0.000 1.120 58 R CB 0.206 30.567 30.300 0.101 0.000 1.361 58 R HN 0.413 nan 8.270 nan 0.000 0.534 59 Y N 0.490 120.836 120.300 0.077 0.000 2.457 59 Y HA 0.569 5.119 4.550 -0.000 0.000 0.343 59 Y C -1.967 174.017 175.900 0.140 0.000 0.994 59 Y CA -1.882 56.253 58.100 0.057 0.000 1.031 59 Y CB 2.040 40.496 38.460 -0.008 0.000 1.246 59 Y HN 0.003 nan 8.280 nan 0.000 0.449 60 F N 4.444 124.078 119.950 -0.528 0.000 2.573 60 F HA 0.672 5.199 4.527 -0.000 0.000 0.316 60 F C -0.121 175.377 175.800 -0.503 0.000 1.148 60 F CA -0.717 57.097 58.000 -0.309 0.000 0.940 60 F CB 1.630 40.535 39.000 -0.158 0.000 1.214 60 F HN 0.711 nan 8.300 nan 0.000 0.448 61 G N 6.215 114.615 108.800 -0.666 0.000 2.390 61 G HA2 0.553 4.513 3.960 -0.000 0.000 0.270 61 G HA3 0.553 4.513 3.960 -0.000 0.000 0.270 61 G C -1.342 173.390 174.900 -0.279 0.000 1.211 61 G CA -0.431 44.462 45.100 -0.345 0.000 0.842 61 G HN 0.669 nan 8.290 nan 0.000 0.519 62 L N 2.563 123.770 121.223 -0.026 0.000 2.354 62 L HA 0.371 4.710 4.340 -0.000 0.000 0.264 62 L C -1.512 175.390 176.870 0.054 0.000 1.008 62 L CA -2.038 52.862 54.840 0.100 0.000 0.819 62 L CB 2.735 44.937 42.059 0.238 0.000 1.339 62 L HN 0.318 nan 8.230 nan 0.000 0.420 63 P HA -0.118 nan 4.420 nan 0.000 0.216 63 P C 1.100 178.338 177.300 -0.103 0.000 1.153 63 P CA 1.371 64.456 63.100 -0.025 0.000 0.858 63 P CB 0.229 31.917 31.700 -0.020 0.000 0.789 64 L N -3.022 118.095 121.223 -0.177 0.000 2.628 64 L HA 0.397 4.737 4.340 -0.000 0.000 0.229 64 L C 1.308 177.955 176.870 -0.372 0.000 1.137 64 L CA 0.111 54.689 54.840 -0.436 0.000 0.909 64 L CB -0.228 41.334 42.059 -0.829 0.000 1.137 64 L HN 0.140 nan 8.230 nan 0.000 0.470 65 G N -0.101 108.701 108.800 0.005 0.000 2.451 65 G HA2 0.086 4.046 3.960 -0.000 0.000 0.083 65 G HA3 0.086 4.046 3.960 -0.000 0.000 0.083 65 G C -1.029 173.982 174.900 0.185 0.000 1.107 65 G CA 0.207 45.436 45.100 0.216 0.000 1.117 65 G HN 0.194 nan 8.290 nan 0.000 0.454 66 S N -1.085 114.719 115.700 0.173 0.000 2.565 66 S HA 0.752 5.222 4.470 -0.000 0.000 0.269 66 S C -1.322 173.212 174.600 -0.110 0.000 1.153 66 S CA -0.228 57.911 58.200 -0.101 0.000 0.835 66 S CB 2.018 65.080 63.200 -0.230 0.000 1.122 66 S HN 1.706 nan 8.310 nan 0.000 0.462 67 I N 2.148 122.568 120.570 -0.250 0.000 2.498 67 I HA 0.689 4.859 4.170 -0.000 0.000 0.290 67 I C -1.659 174.327 176.117 -0.219 0.000 1.032 67 I CA -0.598 60.595 61.300 -0.178 0.000 1.073 67 I CB 1.694 39.617 38.000 -0.130 0.000 1.251 67 I HN 1.052 nan 8.210 nan 0.000 0.426 68 N N 3.492 122.137 118.700 -0.092 0.000 2.242 68 N HA 0.444 5.183 4.740 -0.000 0.000 0.292 68 N C -1.582 173.947 175.510 0.032 0.000 1.125 68 N CA -0.653 52.398 53.050 0.002 0.000 0.783 68 N CB 2.288 40.842 38.487 0.112 0.000 1.558 68 N HN 0.252 nan 8.380 nan 0.000 0.472 69 S N 1.798 117.532 115.700 0.058 0.000 2.300 69 S HA 0.223 4.693 4.470 -0.000 0.000 0.172 69 S C 0.582 175.219 174.600 0.063 0.000 1.484 69 S CA -0.640 57.592 58.200 0.053 0.000 1.265 69 S CB -0.306 62.924 63.200 0.050 0.000 1.313 69 S HN 0.592 nan 8.310 nan 0.000 0.387 70 M N 1.169 120.813 119.600 0.073 0.000 2.108 70 M HA 0.128 4.607 4.480 -0.000 0.000 0.261 70 M C 1.862 178.190 176.300 0.047 0.000 1.066 70 M CA 1.741 57.083 55.300 0.070 0.000 1.107 70 M CB -1.793 30.851 32.600 0.073 0.000 1.356 70 M HN 0.835 nan 8.290 nan 0.000 0.406 71 G N 0.573 109.394 108.800 0.035 0.000 2.171 71 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.238 71 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.238 71 G C 0.316 175.228 174.900 0.020 0.000 1.039 71 G CA 0.132 45.246 45.100 0.024 0.000 0.759 71 G HN 0.519 nan 8.290 nan 0.000 0.501 72 L N -2.041 119.193 121.223 0.018 0.000 3.548 72 L HA -0.116 4.224 4.340 -0.000 0.000 0.443 72 L C -1.541 175.344 176.870 0.025 0.000 1.286 72 L CA 0.425 55.273 54.840 0.013 0.000 0.863 72 L CB -1.238 40.824 42.059 0.004 0.000 1.734 72 L HN 0.406 nan 8.230 nan 0.000 0.873 73 P HA 0.182 nan 4.420 nan 0.000 0.271 73 P C -0.581 176.750 177.300 0.051 0.000 1.233 73 P CA 0.358 63.479 63.100 0.034 0.000 0.764 73 P CB 1.003 32.721 31.700 0.029 0.000 0.825 74 N N 1.702 120.446 118.700 0.073 0.000 3.020 74 N HA 0.246 4.986 4.740 -0.000 0.000 0.248 74 N C -0.278 175.313 175.510 0.136 0.000 1.480 74 N CA -0.832 52.310 53.050 0.154 0.000 0.874 74 N CB 0.089 38.691 38.487 0.192 0.000 1.433 74 N HN -0.104 nan 8.380 nan 0.000 0.530 75 L N 0.200 121.529 121.223 0.178 0.000 2.554 75 L HA 0.460 4.800 4.340 -0.000 0.000 0.226 75 L C 0.926 177.825 176.870 0.049 0.000 1.137 75 L CA 1.315 56.108 54.840 -0.078 0.000 0.863 75 L CB -1.226 40.473 42.059 -0.599 0.000 0.985 75 L HN 1.003 nan 8.230 nan 0.000 0.451 76 G N -1.503 107.436 108.800 0.231 0.000 2.719 76 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 76 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 76 G C 0.507 175.600 174.900 0.321 0.000 1.201 76 G CA -0.372 44.856 45.100 0.214 0.000 0.768 76 G HN -0.160 nan 8.290 nan 0.000 0.629 77 V N 0.903 120.978 119.914 0.268 0.000 2.380 77 V HA -0.160 3.959 4.120 -0.000 0.000 0.251 77 V C 2.468 178.700 176.094 0.231 0.000 1.063 77 V CA 3.175 65.644 62.300 0.282 0.000 1.055 77 V CB -0.426 31.488 31.823 0.153 0.000 0.657 77 V HN 0.784 nan 8.190 nan 0.000 0.455 78 D N -0.671 119.822 120.400 0.154 0.000 2.144 78 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 78 D C 1.809 178.151 176.300 0.069 0.000 0.984 78 D CA 1.682 55.742 54.000 0.100 0.000 0.834 78 D CB -0.387 40.462 40.800 0.081 0.000 0.955 78 D HN 0.614 nan 8.370 nan 0.000 0.465 79 F N 0.632 120.535 119.950 -0.079 0.000 2.095 79 F HA -0.310 4.216 4.527 -0.000 0.000 0.298 79 F C 2.015 177.692 175.800 -0.205 0.000 1.104 79 F CA 1.483 59.355 58.000 -0.213 0.000 1.232 79 F CB -0.408 38.331 39.000 -0.436 0.000 0.987 79 F HN -0.068 nan 8.300 nan 0.000 0.475 80 Y N 0.516 120.797 120.300 -0.031 0.000 2.224 80 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 80 Y C 2.358 178.235 175.900 -0.039 0.000 1.146 80 Y CA 1.504 59.558 58.100 -0.076 0.000 1.182 80 Y CB -0.941 37.575 38.460 0.095 0.000 0.983 80 Y HN 0.093 nan 8.280 nan 0.000 0.524 81 L N -1.350 119.940 121.223 0.110 0.000 2.056 81 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 81 L C 2.689 179.570 176.870 0.018 0.000 1.078 81 L CA 1.618 56.507 54.840 0.081 0.000 0.749 81 L CB -0.705 41.402 42.059 0.081 0.000 0.901 81 L HN 0.180 nan 8.230 nan 0.000 0.433 82 S N -0.905 114.766 115.700 -0.049 0.000 2.368 82 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 82 S C 2.056 176.593 174.600 -0.104 0.000 1.030 82 S CA 1.117 59.273 58.200 -0.073 0.000 0.999 82 S CB -0.360 62.790 63.200 -0.083 0.000 0.844 82 S HN 0.449 nan 8.310 nan 0.000 0.459 83 Y N 2.220 122.320 120.300 -0.333 0.000 2.081 83 Y HA -0.170 4.379 4.550 -0.000 0.000 0.280 83 Y C 2.458 178.325 175.900 -0.055 0.000 1.163 83 Y CA 1.709 59.647 58.100 -0.271 0.000 1.135 83 Y CB -1.106 37.088 38.460 -0.443 0.000 0.970 83 Y HN 0.299 nan 8.280 nan 0.000 0.498 84 A N 0.373 123.180 122.820 -0.022 0.000 1.940 84 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 84 A C 2.406 180.070 177.584 0.132 0.000 1.176 84 A CA 2.150 54.225 52.037 0.063 0.000 0.631 84 A CB -1.527 17.577 19.000 0.173 0.000 0.814 84 A HN 0.662 nan 8.150 nan 0.000 0.446 85 A N -1.581 121.267 122.820 0.047 0.000 1.872 85 A HA -0.057 4.262 4.320 -0.000 0.000 0.214 85 A C 2.106 179.704 177.584 0.024 0.000 1.187 85 A CA 1.882 53.940 52.037 0.036 0.000 0.614 85 A CB -0.295 18.712 19.000 0.012 0.000 0.826 85 A HN 0.533 nan 8.150 nan 0.000 0.442 86 Q N -2.317 117.467 119.800 -0.027 0.000 2.511 86 Q HA 0.109 4.449 4.340 -0.000 0.000 0.236 86 Q C 2.005 177.956 176.000 -0.083 0.000 0.893 86 Q CA 1.289 57.069 55.803 -0.037 0.000 0.947 86 Q CB 0.431 29.148 28.738 -0.035 0.000 1.110 86 Q HN 0.542 nan 8.270 nan 0.000 0.591 87 T N -0.590 113.852 114.554 -0.187 0.000 2.939 87 T HA -0.024 4.326 4.350 -0.000 0.000 0.254 87 T C 0.192 174.662 174.700 -0.383 0.000 1.041 87 T CA 0.418 62.376 62.100 -0.237 0.000 1.142 87 T CB -0.290 68.472 68.868 -0.176 0.000 0.874 87 T HN 0.235 nan 8.240 nan 0.000 0.452 88 H N 2.571 121.147 119.070 -0.823 0.000 3.004 88 H HA 0.175 4.730 4.556 -0.000 0.000 0.316 88 H C -0.317 174.724 175.328 -0.479 0.000 1.014 88 H CA -0.428 55.120 56.048 -0.834 0.000 1.454 88 H CB 0.177 29.260 29.762 -1.131 0.000 1.472 88 H HN -0.048 nan 8.280 nan 0.000 0.571 89 D N 4.447 124.280 120.400 -0.944 0.000 2.402 89 D HA -0.039 4.600 4.640 -0.000 0.000 0.235 89 D C 0.022 175.892 176.300 -0.716 0.000 1.226 89 D CA 0.079 53.719 54.000 -0.600 0.000 0.918 89 D CB -0.210 40.361 40.800 -0.382 0.000 1.043 89 D HN 0.604 nan 8.370 nan 0.000 0.506 90 Y N 1.267 121.412 120.300 -0.258 0.000 2.509 90 Y HA -0.130 4.420 4.550 -0.000 0.000 0.293 90 Y C 2.596 178.454 175.900 -0.070 0.000 1.133 90 Y CA 0.887 58.952 58.100 -0.058 0.000 1.283 90 Y CB 0.041 38.514 38.460 0.021 0.000 1.001 90 Y HN 0.429 nan 8.280 nan 0.000 0.555 91 S N -0.222 115.489 115.700 0.018 0.000 2.481 91 S HA -0.151 4.318 4.470 -0.000 0.000 0.231 91 S C 1.956 176.537 174.600 -0.032 0.000 0.996 91 S CA 0.789 58.987 58.200 -0.003 0.000 0.942 91 S CB -0.113 63.077 63.200 -0.016 0.000 0.768 91 S HN 0.399 nan 8.310 nan 0.000 0.520 92 R N 2.384 122.836 120.500 -0.081 0.000 2.052 92 R HA 0.217 4.557 4.340 -0.000 0.000 0.224 92 R C 0.382 176.666 176.300 -0.028 0.000 1.149 92 R CA 1.194 57.252 56.100 -0.070 0.000 0.962 92 R CB 0.070 30.296 30.300 -0.124 0.000 0.856 92 R HN 0.647 nan 8.270 nan 0.000 0.433 93 K N -1.119 119.279 120.400 -0.005 0.000 2.597 93 K HA 0.413 4.733 4.320 -0.000 0.000 0.282 93 K C -3.064 173.595 176.600 0.097 0.000 0.975 93 K CA -2.141 54.167 56.287 0.035 0.000 0.867 93 K CB 2.182 34.722 32.500 0.066 0.000 1.465 93 K HN -0.200 nan 8.250 nan 0.000 0.417 94 P HA 0.151 nan 4.420 nan 0.000 0.272 94 P C -1.118 176.109 177.300 -0.122 0.000 1.240 94 P CA -0.596 62.418 63.100 -0.145 0.000 0.791 94 P CB 0.412 31.717 31.700 -0.658 0.000 0.978 95 L N 1.871 122.968 121.223 -0.210 0.000 2.385 95 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 95 L C -1.435 175.344 176.870 -0.153 0.000 0.990 95 L CA -0.459 54.240 54.840 -0.236 0.000 0.821 95 L CB 0.696 42.426 42.059 -0.548 0.000 1.279 95 L HN 0.086 nan 8.230 nan 0.000 0.412 96 F N 4.744 124.705 119.950 0.018 0.000 2.425 96 F HA 0.614 5.141 4.527 -0.000 0.000 0.331 96 F C -0.202 175.633 175.800 0.059 0.000 1.085 96 F CA -0.520 57.531 58.000 0.086 0.000 1.028 96 F CB 1.432 40.506 39.000 0.124 0.000 1.177 96 F HN 0.230 nan 8.300 nan 0.000 0.487 97 L N 1.814 123.190 121.223 0.255 0.000 2.341 97 L HA 0.404 4.743 4.340 -0.000 0.000 0.278 97 L C -0.096 176.835 176.870 0.102 0.000 1.005 97 L CA -0.730 54.189 54.840 0.131 0.000 0.818 97 L CB 1.968 44.087 42.059 0.099 0.000 1.259 97 L HN 0.575 nan 8.230 nan 0.000 0.418 98 S N 4.349 120.056 115.700 0.011 0.000 2.513 98 S HA 0.644 5.114 4.470 -0.000 0.000 0.276 98 S C -0.374 174.176 174.600 -0.083 0.000 1.254 98 S CA -0.510 57.674 58.200 -0.026 0.000 1.053 98 S CB 0.367 63.537 63.200 -0.049 0.000 0.958 98 S HN 0.494 nan 8.310 nan 0.000 0.491 99 M N 3.750 123.306 119.600 -0.072 0.000 2.326 99 M HA 0.361 4.840 4.480 -0.000 0.000 0.306 99 M C -0.944 175.313 176.300 -0.071 0.000 1.054 99 M CA -0.521 54.733 55.300 -0.077 0.000 0.922 99 M CB 2.411 34.960 32.600 -0.085 0.000 1.632 99 M HN 0.526 nan 8.290 nan 0.000 0.436 100 S N 1.623 117.291 115.700 -0.054 0.000 2.279 100 S HA 0.392 4.861 4.470 -0.000 0.000 0.176 100 S C 0.140 174.734 174.600 -0.011 0.000 1.554 100 S CA -0.898 57.273 58.200 -0.047 0.000 1.242 100 S CB 0.971 64.136 63.200 -0.059 0.000 1.163 100 S HN 0.956 nan 8.310 nan 0.000 0.449 101 G N 1.011 109.824 108.800 0.022 0.000 2.441 101 G HA2 0.368 4.328 3.960 -0.000 0.000 0.243 101 G HA3 0.368 4.328 3.960 -0.000 0.000 0.243 101 G C 0.613 175.561 174.900 0.080 0.000 1.281 101 G CA -0.572 44.562 45.100 0.057 0.000 0.854 101 G HN 0.702 nan 8.290 nan 0.000 0.560 102 L N 1.269 122.529 121.223 0.061 0.000 2.599 102 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 102 L C 1.232 178.168 176.870 0.110 0.000 1.141 102 L CA 0.373 55.251 54.840 0.063 0.000 0.877 102 L CB -0.861 41.218 42.059 0.035 0.000 1.009 102 L HN 0.608 nan 8.230 nan 0.000 0.447 103 S N -3.216 112.563 115.700 0.132 0.000 2.596 103 S HA 0.344 4.814 4.470 -0.000 0.000 0.270 103 S C 0.563 175.138 174.600 -0.042 0.000 1.155 103 S CA -0.790 57.462 58.200 0.086 0.000 0.827 103 S CB 1.876 65.081 63.200 0.008 0.000 1.130 103 S HN -0.229 nan 8.310 nan 0.000 0.467 104 V N 1.566 121.234 119.914 -0.409 0.000 2.287 104 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 104 V C 2.514 178.444 176.094 -0.273 0.000 1.053 104 V CA 2.596 64.490 62.300 -0.677 0.000 1.027 104 V CB -1.309 30.110 31.823 -0.672 0.000 0.646 104 V HN 0.932 nan 8.190 nan 0.000 0.447 105 E N 0.022 120.120 120.200 -0.171 0.000 2.110 105 E HA -0.223 4.126 4.350 -0.000 0.000 0.193 105 E C 2.210 178.775 176.600 -0.060 0.000 0.988 105 E CA 1.441 57.783 56.400 -0.097 0.000 0.804 105 E CB -0.263 29.397 29.700 -0.067 0.000 0.745 105 E HN 0.745 nan 8.360 nan 0.000 0.458 106 E N 0.222 120.399 120.200 -0.039 0.000 2.047 106 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 106 E C 1.772 178.365 176.600 -0.011 0.000 0.987 106 E CA 1.340 57.734 56.400 -0.011 0.000 0.799 106 E CB 0.069 29.776 29.700 0.011 0.000 0.752 106 E HN 0.131 nan 8.360 nan 0.000 0.449 107 S N 0.205 115.901 115.700 -0.006 0.000 2.368 107 S HA -0.146 4.323 4.470 -0.000 0.000 0.225 107 S C 2.085 176.647 174.600 -0.064 0.000 1.030 107 S CA 1.163 59.355 58.200 -0.015 0.000 0.999 107 S CB -0.280 62.955 63.200 0.059 0.000 0.844 107 S HN 0.145 nan 8.310 nan 0.000 0.459 108 V N 2.274 122.140 119.914 -0.080 0.000 2.282 108 V HA -0.196 3.923 4.120 -0.000 0.000 0.249 108 V C 2.626 178.696 176.094 -0.041 0.000 1.057 108 V CA 1.707 63.962 62.300 -0.074 0.000 1.032 108 V CB -0.596 31.180 31.823 -0.079 0.000 0.645 108 V HN 0.450 nan 8.190 nan 0.000 0.447 109 E N -0.518 119.665 120.200 -0.029 0.000 2.077 109 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 109 E C 2.216 178.816 176.600 0.000 0.000 0.989 109 E CA 1.583 57.978 56.400 -0.009 0.000 0.800 109 E CB -0.192 29.506 29.700 -0.004 0.000 0.746 109 E HN 0.584 nan 8.360 nan 0.000 0.452 110 M N 0.268 119.863 119.600 -0.008 0.000 2.132 110 M HA -0.138 4.341 4.480 -0.000 0.000 0.263 110 M C 2.565 178.856 176.300 -0.015 0.000 1.065 110 M CA 1.167 56.466 55.300 -0.001 0.000 1.122 110 M CB -0.362 32.234 32.600 -0.006 0.000 1.365 110 M HN 0.051 nan 8.290 nan 0.000 0.411 111 V N -1.611 118.266 119.914 -0.062 0.000 2.515 111 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 111 V C 1.968 178.116 176.094 0.089 0.000 1.058 111 V CA 1.579 63.826 62.300 -0.088 0.000 1.064 111 V CB -0.989 30.681 31.823 -0.255 0.000 0.675 111 V HN 0.394 nan 8.190 nan 0.000 0.461 112 K N 0.734 121.169 120.400 0.059 0.000 2.032 112 K HA -0.167 4.152 4.320 -0.000 0.000 0.209 112 K C 2.316 178.961 176.600 0.075 0.000 1.048 112 K CA 2.125 58.455 56.287 0.071 0.000 0.927 112 K CB -0.289 32.232 32.500 0.034 0.000 0.712 112 K HN 0.497 nan 8.250 nan 0.000 0.441 113 K N 0.826 121.261 120.400 0.059 0.000 2.209 113 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 113 K C 2.041 178.690 176.600 0.081 0.000 1.048 113 K CA 0.688 57.011 56.287 0.060 0.000 0.940 113 K CB -0.008 32.523 32.500 0.052 0.000 0.729 113 K HN 0.136 nan 8.250 nan 0.000 0.451 114 L N 0.803 122.091 121.223 0.109 0.000 2.156 114 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 114 L C 1.993 178.987 176.870 0.207 0.000 1.095 114 L CA 0.741 55.672 54.840 0.152 0.000 0.770 114 L CB -0.108 42.034 42.059 0.138 0.000 0.914 114 L HN -0.001 nan 8.230 nan 0.000 0.439 115 V N 1.505 121.548 119.914 0.216 0.000 2.231 115 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 115 V C -0.220 175.899 176.094 0.041 0.000 1.058 115 V CA 2.626 64.990 62.300 0.106 0.000 1.022 115 V CB -1.941 29.903 31.823 0.035 0.000 0.640 115 V HN 0.415 nan 8.190 nan 0.000 0.445 116 P HA -0.125 nan 4.420 nan 0.000 0.218 116 P C 1.748 179.057 177.300 0.015 0.000 1.149 116 P CA 1.634 64.742 63.100 0.013 0.000 0.817 116 P CB -0.048 31.660 31.700 0.014 0.000 0.785 117 I N -0.611 119.985 120.570 0.042 0.000 2.353 117 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 117 I C 2.311 178.447 176.117 0.032 0.000 1.119 117 I CA 1.372 62.694 61.300 0.038 0.000 1.417 117 I CB -1.084 36.955 38.000 0.064 0.000 1.078 117 I HN -0.048 nan 8.210 nan 0.000 0.421 118 T N 0.798 115.398 114.554 0.076 0.000 2.708 118 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 118 T C 1.907 176.608 174.700 0.003 0.000 1.037 118 T CA 1.371 63.516 62.100 0.076 0.000 1.146 118 T CB -0.146 68.820 68.868 0.162 0.000 0.865 118 T HN 0.283 nan 8.240 nan 0.000 0.435 119 K N 0.741 121.130 120.400 -0.018 0.000 2.057 119 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 119 K C 2.448 179.013 176.600 -0.057 0.000 1.049 119 K CA 1.280 57.542 56.287 -0.043 0.000 0.931 119 K CB -0.093 32.381 32.500 -0.043 0.000 0.714 119 K HN 0.435 nan 8.250 nan 0.000 0.440 120 E N 0.608 120.774 120.200 -0.057 0.000 2.047 120 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 120 E C 1.350 177.865 176.600 -0.142 0.000 0.987 120 E CA 1.092 57.445 56.400 -0.079 0.000 0.799 120 E CB 0.380 30.045 29.700 -0.059 0.000 0.752 120 E HN 0.044 nan 8.360 nan 0.000 0.449 121 K N -1.694 118.591 120.400 -0.193 0.000 2.425 121 K HA 0.161 4.481 4.320 -0.000 0.000 0.201 121 K C 0.824 177.150 176.600 -0.456 0.000 1.128 121 K CA 0.749 56.771 56.287 -0.442 0.000 1.000 121 K CB 1.679 33.840 32.500 -0.565 0.000 0.961 121 K HN 0.269 nan 8.250 nan 0.000 0.555 122 G N 2.460 111.159 108.800 -0.168 0.000 2.132 122 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.228 122 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.228 122 G C -0.008 174.930 174.900 0.064 0.000 1.000 122 G CA 0.327 45.431 45.100 0.007 0.000 0.693 122 G HN 0.166 nan 8.290 nan 0.000 0.515 123 T N 1.043 115.626 114.554 0.048 0.000 2.853 123 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 123 T C 0.927 175.685 174.700 0.096 0.000 0.978 123 T CA 0.425 62.587 62.100 0.104 0.000 1.152 123 T CB 1.086 70.046 68.868 0.154 0.000 0.914 123 T HN 0.377 nan 8.240 nan 0.000 0.539 124 I N 3.370 123.927 120.570 -0.022 0.000 2.385 124 I HA 0.363 4.533 4.170 -0.000 0.000 0.294 124 I C -0.132 176.139 176.117 0.256 0.000 0.988 124 I CA -0.994 60.342 61.300 0.060 0.000 1.265 124 I CB 1.259 39.061 38.000 -0.330 0.000 1.388 124 I HN 0.369 nan 8.210 nan 0.000 0.480 125 L N 6.203 127.625 121.223 0.331 0.000 2.275 125 L HA 0.398 4.738 4.340 -0.000 0.000 0.288 125 L C -0.217 176.863 176.870 0.350 0.000 1.046 125 L CA 0.181 55.141 54.840 0.200 0.000 0.805 125 L CB 0.944 42.898 42.059 -0.176 0.000 1.193 125 L HN 0.620 nan 8.230 nan 0.000 0.426 126 E N 4.488 124.862 120.200 0.290 0.000 2.129 126 E HA 0.295 4.644 4.350 -0.000 0.000 0.268 126 E C -1.489 175.118 176.600 0.012 0.000 0.900 126 E CA -0.914 55.582 56.400 0.160 0.000 0.755 126 E CB 1.360 31.208 29.700 0.247 0.000 1.117 126 E HN 0.641 nan 8.360 nan 0.000 0.410 127 L N 5.451 126.654 121.223 -0.034 0.000 2.278 127 L HA 0.279 4.619 4.340 -0.000 0.000 0.287 127 L C -0.500 176.311 176.870 -0.098 0.000 1.072 127 L CA -0.242 54.554 54.840 -0.073 0.000 0.819 127 L CB 0.717 42.744 42.059 -0.052 0.000 1.176 127 L HN 0.425 nan 8.230 nan 0.000 0.435 128 N N 5.446 124.081 118.700 -0.107 0.000 2.402 128 N HA 0.165 4.905 4.740 -0.000 0.000 0.252 128 N C -0.350 175.046 175.510 -0.191 0.000 1.118 128 N CA 0.079 53.051 53.050 -0.129 0.000 0.945 128 N CB 0.334 38.758 38.487 -0.105 0.000 1.147 128 N HN 0.723 nan 8.380 nan 0.000 0.495 129 L N 2.193 123.282 121.223 -0.222 0.000 3.062 129 L HA 0.211 4.551 4.340 -0.000 0.000 0.255 129 L C 0.510 177.204 176.870 -0.293 0.000 1.274 129 L CA -0.098 54.560 54.840 -0.305 0.000 1.047 129 L CB -0.040 41.844 42.059 -0.292 0.000 1.402 129 L HN 0.538 nan 8.230 nan 0.000 0.550 130 S N -3.033 112.516 115.700 -0.252 0.000 3.067 130 S HA 0.033 4.503 4.470 -0.000 0.000 0.253 130 S C 0.186 174.664 174.600 -0.205 0.000 0.942 130 S CA -0.501 57.531 58.200 -0.279 0.000 1.197 130 S CB -0.393 62.639 63.200 -0.280 0.000 1.143 130 S HN 0.277 nan 8.310 nan 0.000 0.638 131 C N 5.522 124.728 119.300 -0.157 0.000 2.592 131 C HA 0.358 4.818 4.460 -0.000 0.000 0.408 131 C C -1.156 173.778 174.990 -0.094 0.000 1.436 131 C CA -0.777 58.179 59.018 -0.103 0.000 1.595 131 C CB 0.331 28.025 27.740 -0.077 0.000 2.487 131 C HN 0.496 nan 8.230 nan 0.000 0.610 132 P HA 0.156 nan 4.420 nan 0.000 0.268 132 P C 0.149 177.447 177.300 -0.003 0.000 1.329 132 P CA 0.637 63.719 63.100 -0.030 0.000 0.899 132 P CB 0.117 31.812 31.700 -0.008 0.000 1.378 133 N N -0.806 117.890 118.700 -0.006 0.000 2.159 133 N HA 0.099 4.839 4.740 -0.000 0.000 0.217 133 N C -0.287 175.228 175.510 0.007 0.000 1.223 133 N CA 0.092 53.148 53.050 0.011 0.000 0.896 133 N CB 1.208 39.706 38.487 0.018 0.000 1.064 133 N HN -0.052 nan 8.380 nan 0.000 0.518 134 V N 3.737 123.648 119.914 -0.004 0.000 2.348 134 V HA 0.296 4.416 4.120 -0.000 0.000 0.270 134 V C -2.119 173.971 176.094 -0.006 0.000 1.037 134 V CA -1.673 60.626 62.300 -0.002 0.000 0.872 134 V CB 1.250 33.070 31.823 -0.005 0.000 1.002 134 V HN -0.069 nan 8.190 nan 0.000 0.464 135 P HA 0.131 nan 4.420 nan 0.000 0.261 135 P C 1.067 178.359 177.300 -0.013 0.000 1.173 135 P CA 1.387 64.479 63.100 -0.013 0.000 0.760 135 P CB 0.454 32.148 31.700 -0.011 0.000 0.783 136 G N 2.044 110.832 108.800 -0.020 0.000 2.205 136 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.261 136 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.261 136 G C 0.146 175.041 174.900 -0.008 0.000 0.980 136 G CA -0.082 45.009 45.100 -0.015 0.000 0.632 136 G HN 0.527 nan 8.290 nan 0.000 0.533 137 K N 1.614 122.009 120.400 -0.009 0.000 2.419 137 K HA 0.430 4.750 4.320 -0.000 0.000 0.244 137 K C -2.408 174.180 176.600 -0.020 0.000 1.045 137 K CA -1.536 54.746 56.287 -0.008 0.000 1.004 137 K CB 1.930 34.426 32.500 -0.007 0.000 1.376 137 K HN 0.236 nan 8.250 nan 0.000 0.460 138 P HA 0.161 nan 4.420 nan 0.000 0.274 138 P C -0.663 176.604 177.300 -0.054 0.000 1.246 138 P CA -0.604 62.488 63.100 -0.013 0.000 0.795 138 P CB 0.556 32.263 31.700 0.013 0.000 1.006 139 Q N 0.013 119.762 119.800 -0.085 0.000 2.255 139 Q HA 0.028 4.367 4.340 -0.000 0.000 0.280 139 Q C 1.160 177.022 176.000 -0.229 0.000 1.068 139 Q CA 0.190 55.851 55.803 -0.238 0.000 0.911 139 Q CB -0.134 28.297 28.738 -0.512 0.000 1.157 139 Q HN 0.120 nan 8.270 nan 0.000 0.380 140 V N 2.839 122.602 119.914 -0.252 0.000 2.332 140 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 140 V C 1.921 177.896 176.094 -0.199 0.000 1.055 140 V CA 2.369 64.524 62.300 -0.242 0.000 1.038 140 V CB -0.913 30.634 31.823 -0.461 0.000 0.651 140 V HN 1.099 nan 8.190 nan 0.000 0.450 141 G N -1.737 106.911 108.800 -0.253 0.000 2.501 141 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.220 141 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.220 141 G C 1.187 176.054 174.900 -0.056 0.000 1.114 141 G CA 0.499 45.520 45.100 -0.131 0.000 0.757 141 G HN 0.561 nan 8.290 nan 0.000 0.559 142 Y N 0.027 120.233 120.300 -0.158 0.000 2.490 142 Y HA 0.222 4.772 4.550 -0.000 0.000 0.281 142 Y C 0.448 176.139 175.900 -0.349 0.000 1.174 142 Y CA -0.982 56.981 58.100 -0.228 0.000 1.295 142 Y CB 0.325 38.689 38.460 -0.160 0.000 1.062 142 Y HN 0.093 nan 8.280 nan 0.000 0.522 143 D N -0.719 119.585 120.400 -0.160 0.000 2.462 143 D HA 0.128 4.767 4.640 -0.000 0.000 0.245 143 D C 0.247 176.492 176.300 -0.093 0.000 1.122 143 D CA -0.385 53.539 54.000 -0.125 0.000 0.864 143 D CB 0.365 41.163 40.800 -0.004 0.000 1.098 143 D HN -0.079 nan 8.370 nan 0.000 0.541 144 F N 1.452 121.507 119.950 0.175 0.000 2.186 144 F HA -0.074 4.452 4.527 -0.000 0.000 0.299 144 F C 2.068 177.953 175.800 0.141 0.000 1.090 144 F CA 0.483 58.578 58.000 0.158 0.000 1.307 144 F CB -0.154 38.933 39.000 0.144 0.000 1.019 144 F HN 0.332 nan 8.300 nan 0.000 0.489 145 D N -0.164 120.400 120.400 0.273 0.000 2.092 145 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 145 D C 2.229 178.638 176.300 0.182 0.000 0.994 145 D CA 2.139 56.258 54.000 0.199 0.000 0.828 145 D CB -0.772 40.116 40.800 0.147 0.000 0.963 145 D HN 0.211 nan 8.370 nan 0.000 0.450 146 T N 0.568 115.221 114.554 0.165 0.000 2.746 146 T HA -0.110 4.239 4.350 -0.000 0.000 0.267 146 T C 2.061 176.924 174.700 0.272 0.000 1.039 146 T CA 1.679 63.900 62.100 0.201 0.000 1.142 146 T CB -0.530 68.442 68.868 0.172 0.000 0.866 146 T HN 0.146 nan 8.240 nan 0.000 0.444 147 T N 1.697 116.367 114.554 0.193 0.000 2.684 147 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 147 T C 2.025 176.832 174.700 0.179 0.000 1.036 147 T CA 1.451 63.649 62.100 0.163 0.000 1.148 147 T CB -0.232 68.748 68.868 0.186 0.000 0.863 147 T HN 0.388 nan 8.240 nan 0.000 0.436 148 R N 0.596 121.231 120.500 0.224 0.000 2.091 148 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 148 R C 2.301 178.692 176.300 0.150 0.000 1.136 148 R CA 1.853 58.100 56.100 0.245 0.000 0.959 148 R CB -0.581 29.907 30.300 0.312 0.000 0.856 148 R HN 0.300 nan 8.270 nan 0.000 0.437 149 T N 0.119 114.761 114.554 0.146 0.000 2.708 149 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 149 T C 1.441 176.134 174.700 -0.012 0.000 1.037 149 T CA 1.661 63.801 62.100 0.066 0.000 1.146 149 T CB -0.495 68.396 68.868 0.040 0.000 0.865 149 T HN 0.289 nan 8.240 nan 0.000 0.435 150 Y N 1.352 121.617 120.300 -0.058 0.000 2.114 150 Y HA -0.104 4.446 4.550 -0.000 0.000 0.282 150 Y C 2.315 178.110 175.900 -0.174 0.000 1.165 150 Y CA 1.113 59.153 58.100 -0.100 0.000 1.148 150 Y CB -0.506 37.902 38.460 -0.087 0.000 0.972 150 Y HN 0.141 nan 8.280 nan 0.000 0.504 151 L N -0.856 120.284 121.223 -0.139 0.000 2.109 151 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 151 L C 2.456 178.982 176.870 -0.573 0.000 1.086 151 L CA 1.291 55.848 54.840 -0.471 0.000 0.760 151 L CB -0.548 40.893 42.059 -1.031 0.000 0.910 151 L HN 0.210 nan 8.230 nan 0.000 0.437 152 Q N 0.990 120.544 119.800 -0.410 0.000 1.975 152 Q HA -0.214 4.126 4.340 -0.000 0.000 0.205 152 Q C 2.137 178.163 176.000 0.043 0.000 0.990 152 Q CA 1.898 57.750 55.803 0.082 0.000 0.845 152 Q CB -0.017 28.857 28.738 0.226 0.000 0.913 152 Q HN 0.257 nan 8.270 nan 0.000 0.420 153 K N -0.703 119.683 120.400 -0.023 0.000 2.097 153 K HA -0.060 4.259 4.320 -0.000 0.000 0.205 153 K C 2.115 178.681 176.600 -0.056 0.000 1.050 153 K CA 1.329 57.592 56.287 -0.039 0.000 0.938 153 K CB -0.155 32.291 32.500 -0.090 0.000 0.718 153 K HN 0.103 nan 8.250 nan 0.000 0.442 154 V N 1.335 121.185 119.914 -0.106 0.000 2.358 154 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 154 V C 2.221 178.240 176.094 -0.124 0.000 1.047 154 V CA 1.682 63.868 62.300 -0.190 0.000 1.035 154 V CB -0.289 31.315 31.823 -0.365 0.000 0.658 154 V HN 0.258 nan 8.190 nan 0.000 0.452 155 S N -0.487 115.229 115.700 0.026 0.000 2.359 155 S HA -0.253 4.217 4.470 -0.000 0.000 0.224 155 S C 1.929 176.622 174.600 0.155 0.000 1.035 155 S CA 1.840 60.178 58.200 0.231 0.000 1.018 155 S CB -0.260 63.140 63.200 0.333 0.000 0.876 155 S HN 0.689 nan 8.310 nan 0.000 0.448 156 E N 0.957 121.220 120.200 0.105 0.000 2.031 156 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 156 E C 2.365 178.996 176.600 0.051 0.000 0.994 156 E CA 1.153 57.598 56.400 0.075 0.000 0.800 156 E CB -0.255 29.481 29.700 0.059 0.000 0.752 156 E HN 0.504 nan 8.360 nan 0.000 0.447 157 A N 0.051 122.893 122.820 0.036 0.000 1.930 157 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 157 A C 1.926 179.558 177.584 0.080 0.000 1.175 157 A CA 1.185 53.243 52.037 0.035 0.000 0.627 157 A CB -0.471 18.533 19.000 0.007 0.000 0.815 157 A HN 0.433 nan 8.150 nan 0.000 0.443 158 Y N -0.864 119.395 120.300 -0.069 0.000 2.343 158 Y HA 0.309 4.859 4.550 -0.000 0.000 0.294 158 Y C 1.749 177.652 175.900 0.004 0.000 1.122 158 Y CA 1.017 59.078 58.100 -0.064 0.000 1.173 158 Y CB 0.147 38.503 38.460 -0.173 0.000 1.077 158 Y HN 0.456 nan 8.280 nan 0.000 0.542 159 G N 1.446 110.253 108.800 0.011 0.000 2.180 159 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 159 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 159 G C -0.314 174.525 174.900 -0.101 0.000 0.989 159 G CA 0.852 45.938 45.100 -0.023 0.000 0.692 159 G HN 0.362 nan 8.290 nan 0.000 0.526 160 L N 0.344 121.424 121.223 -0.237 0.000 2.323 160 L HA 0.564 4.904 4.340 -0.000 0.000 0.265 160 L C -1.970 175.044 176.870 0.241 0.000 1.012 160 L CA -2.832 51.903 54.840 -0.174 0.000 0.820 160 L CB 2.158 43.890 42.059 -0.545 0.000 1.334 160 L HN -0.199 nan 8.230 nan 0.000 0.427 161 P HA 0.028 nan 4.420 nan 0.000 0.261 161 P C -1.232 176.359 177.300 0.485 0.000 1.183 161 P CA 0.467 63.734 63.100 0.279 0.000 0.761 161 P CB -0.000 31.821 31.700 0.202 0.000 0.785 162 F N 0.921 120.992 119.950 0.200 0.000 2.692 162 F HA 0.867 5.394 4.527 -0.001 0.000 0.320 162 F C -0.434 175.159 175.800 -0.345 0.000 1.123 162 F CA -1.200 56.853 58.000 0.088 0.000 0.961 162 F CB 0.912 39.937 39.000 0.041 0.000 1.383 162 F HN 0.380 nan 8.300 nan 0.000 0.483 163 G N -0.211 108.135 108.800 -0.756 0.000 2.600 163 G HA2 0.666 4.626 3.960 -0.000 0.000 0.303 163 G HA3 0.666 4.626 3.960 -0.000 0.000 0.303 163 G C -1.729 172.722 174.900 -0.749 0.000 1.253 163 G CA -0.718 43.281 45.100 -1.834 0.000 0.974 163 G HN 1.440 nan 8.290 nan 0.000 0.483 164 V N -1.768 117.746 119.914 -0.666 0.000 2.588 164 V HA 0.748 4.868 4.120 -0.000 0.000 0.304 164 V C -0.609 175.331 176.094 -0.255 0.000 1.042 164 V CA -1.507 60.607 62.300 -0.310 0.000 0.877 164 V CB 1.584 33.272 31.823 -0.226 0.000 0.996 164 V HN 0.612 nan 8.190 nan 0.000 0.425 165 K N 5.675 125.973 120.400 -0.170 0.000 2.284 165 K HA 0.535 4.854 4.320 -0.000 0.000 0.287 165 K C -0.238 176.265 176.600 -0.163 0.000 1.081 165 K CA -0.276 55.931 56.287 -0.132 0.000 0.910 165 K CB 0.553 32.998 32.500 -0.092 0.000 1.088 165 K HN 0.773 nan 8.250 nan 0.000 0.478 166 M N 6.152 125.650 119.600 -0.171 0.000 2.314 166 M HA 0.373 4.853 4.480 -0.000 0.000 0.342 166 M C -2.136 174.024 176.300 -0.234 0.000 1.171 166 M CA -2.898 52.287 55.300 -0.192 0.000 1.098 166 M CB 0.778 33.259 32.600 -0.199 0.000 1.559 166 M HN 0.453 nan 8.290 nan 0.000 0.459 167 P HA 0.329 nan 4.420 nan 0.000 0.276 167 P C -2.749 174.253 177.300 -0.497 0.000 1.244 167 P CA -1.473 61.330 63.100 -0.495 0.000 0.801 167 P CB -0.344 30.789 31.700 -0.946 0.000 1.006 168 P HA 0.137 nan 4.420 nan 0.000 0.271 168 P C -1.015 175.903 177.300 -0.636 0.000 1.216 168 P CA 0.441 63.338 63.100 -0.338 0.000 0.771 168 P CB 0.151 31.709 31.700 -0.237 0.000 0.864 169 Y N 1.167 121.297 120.300 -0.284 0.000 2.496 169 Y HA 0.451 5.001 4.550 -0.001 0.000 0.331 169 Y C 0.912 176.246 175.900 -0.944 0.000 1.140 169 Y CA -0.484 57.343 58.100 -0.456 0.000 1.166 169 Y CB 1.152 39.518 38.460 -0.156 0.000 1.249 169 Y HN 0.232 nan 8.280 nan 0.000 0.479 170 F N -0.534 119.368 119.950 -0.081 0.000 2.880 170 F HA 0.233 4.760 4.527 -0.000 0.000 0.328 170 F C -0.446 175.263 175.800 -0.152 0.000 1.146 170 F CA -0.394 57.550 58.000 -0.093 0.000 1.135 170 F CB 0.943 39.922 39.000 -0.035 0.000 1.151 170 F HN 0.321 nan 8.300 nan 0.000 0.523 171 D N 0.619 120.908 120.400 -0.185 0.000 2.855 171 D HA 0.270 4.910 4.640 -0.000 0.000 0.241 171 D C 0.915 177.062 176.300 -0.256 0.000 1.277 171 D CA -0.283 53.678 54.000 -0.065 0.000 0.918 171 D CB 1.436 42.352 40.800 0.193 0.000 1.462 171 D HN -0.134 nan 8.370 nan 0.000 0.559 172 I N 2.660 123.165 120.570 -0.108 0.000 2.208 172 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 172 I C 2.360 178.457 176.117 -0.033 0.000 1.097 172 I CA 1.326 62.627 61.300 0.002 0.000 1.363 172 I CB -1.482 36.564 38.000 0.077 0.000 1.051 172 I HN 0.547 nan 8.210 nan 0.000 0.413 173 A N 0.091 122.868 122.820 -0.072 0.000 1.940 173 A HA -0.241 4.078 4.320 -0.000 0.000 0.219 173 A C 2.201 179.657 177.584 -0.214 0.000 1.176 173 A CA 1.601 53.554 52.037 -0.140 0.000 0.631 173 A CB -0.942 17.957 19.000 -0.170 0.000 0.814 173 A HN 0.461 nan 8.150 nan 0.000 0.446 174 H N -2.055 116.946 119.070 -0.115 0.000 2.428 174 H HA -0.049 4.506 4.556 -0.001 0.000 0.296 174 H C 1.873 177.027 175.328 -0.290 0.000 1.062 174 H CA 1.410 57.388 56.048 -0.118 0.000 1.350 174 H CB -0.276 29.483 29.762 -0.006 0.000 1.403 174 H HN 0.535 nan 8.280 nan 0.000 0.533 175 F N 1.633 121.496 119.950 -0.145 0.000 2.126 175 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 175 F C 2.189 177.784 175.800 -0.342 0.000 1.096 175 F CA 0.962 58.747 58.000 -0.359 0.000 1.255 175 F CB -0.550 38.236 39.000 -0.355 0.000 0.997 175 F HN 0.093 nan 8.300 nan 0.000 0.479 176 D N -0.289 120.073 120.400 -0.063 0.000 2.097 176 D HA -0.162 4.477 4.640 -0.000 0.000 0.197 176 D C 2.428 178.602 176.300 -0.210 0.000 0.984 176 D CA 1.319 55.245 54.000 -0.122 0.000 0.826 176 D CB -0.485 40.250 40.800 -0.108 0.000 0.973 176 D HN 0.224 nan 8.370 nan 0.000 0.460 177 M N 0.525 119.914 119.600 -0.351 0.000 2.117 177 M HA -0.103 4.376 4.480 -0.000 0.000 0.262 177 M C 2.317 178.133 176.300 -0.807 0.000 1.065 177 M CA 1.433 56.343 55.300 -0.651 0.000 1.114 177 M CB -0.199 31.821 32.600 -0.967 0.000 1.361 177 M HN -0.024 nan 8.290 nan 0.000 0.408 178 A N 0.543 122.993 122.820 -0.616 0.000 1.877 178 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 178 A C 2.403 180.066 177.584 0.131 0.000 1.186 178 A CA 2.025 54.012 52.037 -0.084 0.000 0.620 178 A CB -1.075 18.033 19.000 0.180 0.000 0.822 178 A HN 0.491 nan 8.150 nan 0.000 0.443 179 A N -0.114 122.805 122.820 0.164 0.000 1.908 179 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 179 A C 2.533 180.148 177.584 0.053 0.000 1.181 179 A CA 2.356 54.497 52.037 0.174 0.000 0.627 179 A CB -1.127 17.907 19.000 0.056 0.000 0.818 179 A HN 1.138 nan 8.150 nan 0.000 0.445 180 A N -0.584 122.213 122.820 -0.039 0.000 1.883 180 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 180 A C 2.263 179.839 177.584 -0.013 0.000 1.186 180 A CA 1.979 53.983 52.037 -0.055 0.000 0.624 180 A CB -1.044 17.890 19.000 -0.110 0.000 0.822 180 A HN 0.427 nan 8.150 nan 0.000 0.444 181 V N 0.070 119.991 119.914 0.012 0.000 2.261 181 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 181 V C 2.589 178.833 176.094 0.249 0.000 1.047 181 V CA 2.028 64.415 62.300 0.145 0.000 1.015 181 V CB -0.796 31.153 31.823 0.210 0.000 0.642 181 V HN 0.573 nan 8.190 nan 0.000 0.446 182 L N 0.206 121.549 121.223 0.199 0.000 2.046 182 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 182 L C 2.370 179.331 176.870 0.152 0.000 1.077 182 L CA 1.514 56.469 54.840 0.191 0.000 0.747 182 L CB -0.728 41.397 42.059 0.110 0.000 0.896 182 L HN 0.395 nan 8.230 nan 0.000 0.432 183 N N -0.306 118.441 118.700 0.077 0.000 2.453 183 N HA -0.165 4.574 4.740 -0.000 0.000 0.183 183 N C 1.142 176.624 175.510 -0.047 0.000 1.041 183 N CA 0.896 53.955 53.050 0.014 0.000 0.900 183 N CB -0.265 38.218 38.487 -0.007 0.000 0.961 183 N HN 0.314 nan 8.380 nan 0.000 0.443 184 D N -0.569 119.771 120.400 -0.101 0.000 2.363 184 D HA -0.013 4.627 4.640 -0.000 0.000 0.226 184 D C -0.625 175.286 176.300 -0.649 0.000 1.020 184 D CA 0.419 54.191 54.000 -0.381 0.000 0.892 184 D CB 0.097 40.570 40.800 -0.544 0.000 0.900 184 D HN 0.120 nan 8.370 nan 0.000 0.531 185 F N 0.343 120.291 119.950 -0.003 0.000 2.646 185 F HA 0.244 4.771 4.527 -0.001 0.000 0.364 185 F C -1.592 174.183 175.800 -0.043 0.000 1.137 185 F CA -1.961 56.038 58.000 -0.002 0.000 1.085 185 F CB 2.023 41.034 39.000 0.018 0.000 1.331 185 F HN -0.225 nan 8.300 nan 0.000 0.472 186 P HA -0.093 nan 4.420 nan 0.000 0.223 186 P C 1.421 178.736 177.300 0.025 0.000 1.151 186 P CA 1.138 64.261 63.100 0.037 0.000 0.787 186 P CB 0.554 32.270 31.700 0.026 0.000 0.788 187 L N -0.774 120.486 121.223 0.061 0.000 2.465 187 L HA 0.010 4.350 4.340 -0.000 0.000 0.224 187 L C 0.816 177.498 176.870 -0.314 0.000 1.145 187 L CA 0.220 55.072 54.840 0.019 0.000 0.834 187 L CB -0.349 41.850 42.059 0.234 0.000 0.944 187 L HN -0.238 nan 8.230 nan 0.000 0.451 188 V N 1.656 121.313 119.914 -0.429 0.000 2.381 188 V HA 0.012 4.132 4.120 -0.000 0.000 0.257 188 V C 1.042 176.940 176.094 -0.326 0.000 1.057 188 V CA 0.178 62.078 62.300 -0.668 0.000 1.013 188 V CB 0.530 32.052 31.823 -0.502 0.000 1.069 188 V HN 0.239 nan 8.190 nan 0.000 0.484 189 K N 4.195 124.435 120.400 -0.266 0.000 2.352 189 K HA 0.233 4.553 4.320 -0.000 0.000 0.194 189 K C 0.110 176.745 176.600 0.059 0.000 1.038 189 K CA 0.556 56.825 56.287 -0.029 0.000 1.023 189 K CB 0.431 32.993 32.500 0.104 0.000 0.840 189 K HN 0.674 nan 8.250 nan 0.000 0.519 190 F N -1.041 118.756 119.950 -0.255 0.000 2.626 190 F HA 0.652 5.179 4.527 -0.000 0.000 0.311 190 F C -0.950 174.622 175.800 -0.381 0.000 1.088 190 F CA -1.617 56.156 58.000 -0.379 0.000 0.949 190 F CB 1.054 39.613 39.000 -0.736 0.000 1.322 190 F HN -0.286 nan 8.300 nan 0.000 0.461 191 I N 1.877 122.326 120.570 -0.201 0.000 2.439 191 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 191 I C -0.884 175.157 176.117 -0.127 0.000 1.021 191 I CA -0.616 60.537 61.300 -0.246 0.000 1.091 191 I CB 2.322 40.179 38.000 -0.237 0.000 1.242 191 I HN 0.669 nan 8.210 nan 0.000 0.439 192 T N 4.961 119.446 114.554 -0.115 0.000 2.743 192 T HA 0.313 4.663 4.350 -0.000 0.000 0.292 192 T C -0.531 174.159 174.700 -0.017 0.000 0.972 192 T CA -0.227 61.886 62.100 0.021 0.000 0.967 192 T CB 0.281 69.204 68.868 0.091 0.000 0.926 192 T HN 0.522 nan 8.240 nan 0.000 0.459 193 C N 4.896 124.225 119.300 0.047 0.000 2.293 193 C HA 0.807 5.267 4.460 -0.000 0.000 0.323 193 C C 0.337 175.398 174.990 0.119 0.000 1.240 193 C CA -0.891 58.170 59.018 0.070 0.000 1.497 193 C CB -0.910 26.914 27.740 0.140 0.000 2.171 193 C HN 0.835 nan 8.230 nan 0.000 0.465 194 V N 1.692 121.661 119.914 0.092 0.000 3.206 194 V HA 0.675 4.795 4.120 -0.000 0.000 0.305 194 V C -0.598 175.505 176.094 0.015 0.000 1.257 194 V CA -0.649 61.674 62.300 0.037 0.000 1.057 194 V CB 1.630 33.481 31.823 0.047 0.000 1.075 194 V HN 0.683 nan 8.190 nan 0.000 0.443 195 N N 0.989 119.670 118.700 -0.031 0.000 2.294 195 N HA 0.278 5.018 4.740 -0.000 0.000 0.248 195 N C 0.403 175.918 175.510 0.007 0.000 1.300 195 N CA 0.529 53.560 53.050 -0.031 0.000 0.925 195 N CB 1.384 39.819 38.487 -0.087 0.000 1.188 195 N HN 1.160 nan 8.380 nan 0.000 0.512 196 S N 0.088 115.798 115.700 0.017 0.000 2.573 196 S HA 0.152 4.622 4.470 -0.000 0.000 0.277 196 S C 0.725 175.368 174.600 0.071 0.000 1.346 196 S CA -0.506 57.724 58.200 0.049 0.000 1.034 196 S CB 0.020 63.242 63.200 0.036 0.000 0.879 196 S HN 0.391 nan 8.310 nan 0.000 0.528 197 I N 2.585 123.221 120.570 0.109 0.000 2.494 197 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 197 I C 1.391 177.563 176.117 0.091 0.000 1.106 197 I CA -0.085 61.310 61.300 0.159 0.000 1.369 197 I CB -0.587 37.513 38.000 0.167 0.000 1.410 197 I HN 0.867 nan 8.210 nan 0.000 0.523 198 G N 4.927 113.800 108.800 0.123 0.000 2.491 198 G HA2 0.024 3.983 3.960 -0.000 0.000 0.242 198 G HA3 0.024 3.983 3.960 -0.000 0.000 0.242 198 G C 0.530 175.477 174.900 0.078 0.000 1.266 198 G CA -0.260 44.895 45.100 0.092 0.000 0.844 198 G HN 0.865 nan 8.290 nan 0.000 0.571 199 N N -0.447 118.305 118.700 0.085 0.000 2.758 199 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 199 N C 0.855 176.425 175.510 0.100 0.000 1.076 199 N CA 1.044 54.196 53.050 0.170 0.000 0.696 199 N CB -1.138 37.472 38.487 0.205 0.000 0.979 199 N HN 0.957 nan 8.380 nan 0.000 0.550 200 G N -0.193 108.577 108.800 -0.050 0.000 2.599 200 G HA2 0.533 4.493 3.960 -0.000 0.000 0.264 200 G HA3 0.533 4.493 3.960 -0.000 0.000 0.264 200 G C -0.198 174.497 174.900 -0.341 0.000 1.200 200 G CA -0.352 44.634 45.100 -0.191 0.000 0.896 200 G HN 0.215 nan 8.290 nan 0.000 0.536 201 L N 0.527 121.501 121.223 -0.415 0.000 2.476 201 L HA 0.594 4.934 4.340 -0.000 0.000 0.269 201 L C -0.825 175.842 176.870 -0.337 0.000 0.965 201 L CA -0.555 53.977 54.840 -0.515 0.000 0.845 201 L CB 2.239 43.837 42.059 -0.767 0.000 1.259 201 L HN 0.315 nan 8.230 nan 0.000 0.403 202 V N 6.260 126.000 119.914 -0.290 0.000 2.495 202 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 202 V C -0.148 175.799 176.094 -0.245 0.000 1.031 202 V CA -0.402 61.757 62.300 -0.235 0.000 0.871 202 V CB 1.797 33.494 31.823 -0.210 0.000 0.988 202 V HN 0.609 nan 8.190 nan 0.000 0.432 203 I N 3.083 123.533 120.570 -0.200 0.000 2.545 203 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 203 I C -0.681 175.339 176.117 -0.161 0.000 1.040 203 I CA -0.586 60.607 61.300 -0.178 0.000 1.068 203 I CB 2.168 40.088 38.000 -0.134 0.000 1.251 203 I HN 0.488 nan 8.210 nan 0.000 0.424 204 D N 8.305 128.604 120.400 -0.168 0.000 2.339 204 D HA 0.184 4.824 4.640 -0.000 0.000 0.241 204 D C -1.600 174.655 176.300 -0.076 0.000 1.183 204 D CA -2.113 51.811 54.000 -0.126 0.000 0.859 204 D CB 1.673 42.391 40.800 -0.137 0.000 1.067 204 D HN 0.223 nan 8.370 nan 0.000 0.484 205 P HA -0.090 nan 4.420 nan 0.000 0.222 205 P C 0.864 178.148 177.300 -0.027 0.000 1.147 205 P CA 0.637 63.715 63.100 -0.036 0.000 0.790 205 P CB 0.327 32.012 31.700 -0.025 0.000 0.780 206 A N 1.540 124.346 122.820 -0.023 0.000 1.874 206 A HA -0.131 4.188 4.320 -0.000 0.000 0.214 206 A C 1.863 179.437 177.584 -0.015 0.000 1.189 206 A CA 1.679 53.708 52.037 -0.013 0.000 0.615 206 A CB -1.198 17.799 19.000 -0.004 0.000 0.830 206 A HN 0.322 nan 8.150 nan 0.000 0.443 207 N N -0.828 117.858 118.700 -0.023 0.000 2.230 207 N HA 0.049 4.789 4.740 -0.000 0.000 0.202 207 N C -0.138 175.353 175.510 -0.031 0.000 1.119 207 N CA 0.713 53.749 53.050 -0.023 0.000 0.851 207 N CB -0.265 38.209 38.487 -0.021 0.000 0.990 207 N HN 0.557 nan 8.380 nan 0.000 0.497 208 E N -1.204 118.973 120.200 -0.038 0.000 2.660 208 E HA -0.182 4.168 4.350 -0.000 0.000 0.260 208 E C -0.876 175.694 176.600 -0.051 0.000 1.122 208 E CA 1.063 57.438 56.400 -0.042 0.000 0.755 208 E CB -1.974 27.709 29.700 -0.030 0.000 1.345 208 E HN 0.469 nan 8.360 nan 0.000 0.421 209 T N 0.059 114.575 114.554 -0.065 0.000 2.885 209 T HA 0.490 4.839 4.350 -0.000 0.000 0.285 209 T C 0.461 175.094 174.700 -0.111 0.000 1.019 209 T CA -0.429 61.629 62.100 -0.070 0.000 1.010 209 T CB 1.940 70.775 68.868 -0.056 0.000 1.022 209 T HN 0.235 nan 8.240 nan 0.000 0.466 210 V N 1.626 121.475 119.914 -0.108 0.000 3.032 210 V HA 0.178 4.297 4.120 -0.000 0.000 0.307 210 V C 1.592 177.570 176.094 -0.193 0.000 1.097 210 V CA 0.076 62.285 62.300 -0.152 0.000 1.191 210 V CB 0.139 31.894 31.823 -0.112 0.000 0.964 210 V HN 0.840 nan 8.190 nan 0.000 0.494 211 V N 1.865 121.602 119.914 -0.295 0.000 3.235 211 V HA 0.310 4.430 4.120 -0.000 0.000 0.259 211 V C 0.789 176.763 176.094 -0.200 0.000 1.133 211 V CA 1.052 63.102 62.300 -0.417 0.000 1.128 211 V CB -1.133 30.052 31.823 -1.064 0.000 0.757 211 V HN 0.919 nan 8.190 nan 0.000 0.469 212 I N -2.966 117.534 120.570 -0.117 0.000 2.646 212 I HA 0.560 4.730 4.170 -0.000 0.000 0.299 212 I C 0.973 177.087 176.117 -0.006 0.000 1.036 212 I CA -0.929 60.356 61.300 -0.024 0.000 1.074 212 I CB 2.153 40.156 38.000 0.004 0.000 1.258 212 I HN -0.107 nan 8.210 nan 0.000 0.430 213 K N 2.835 123.247 120.400 0.019 0.000 2.062 213 K HA 0.220 4.539 4.320 -0.000 0.000 0.205 213 K C -1.523 175.096 176.600 0.031 0.000 1.051 213 K CA 0.441 56.742 56.287 0.023 0.000 0.941 213 K CB -0.859 31.657 32.500 0.027 0.000 0.719 213 K HN 0.564 nan 8.250 nan 0.000 0.440 214 P HA 0.017 nan 4.420 nan 0.000 0.269 214 P C -1.112 176.223 177.300 0.058 0.000 1.209 214 P CA 0.421 63.545 63.100 0.041 0.000 0.776 214 P CB 0.599 32.325 31.700 0.042 0.000 0.876 215 K N 1.570 121.997 120.400 0.045 0.000 3.035 215 K HA -0.274 4.045 4.320 -0.000 0.000 0.262 215 K C -0.134 176.539 176.600 0.122 0.000 1.024 215 K CA 0.646 56.960 56.287 0.046 0.000 0.748 215 K CB -1.763 30.768 32.500 0.052 0.000 1.247 215 K HN 0.555 nan 8.250 nan 0.000 0.482 216 Q N -2.735 117.129 119.800 0.107 0.000 2.481 216 Q HA -0.301 4.039 4.340 -0.000 0.000 0.272 216 Q C 0.792 176.934 176.000 0.236 0.000 1.157 216 Q CA 0.944 56.840 55.803 0.154 0.000 0.935 216 Q CB -1.786 27.039 28.738 0.146 0.000 1.338 216 Q HN 0.938 nan 8.270 nan 0.000 0.494 217 G N -1.560 107.330 108.800 0.150 0.000 2.176 217 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.232 217 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.232 217 G C -0.205 174.685 174.900 -0.016 0.000 0.986 217 G CA -0.067 45.045 45.100 0.020 0.000 0.643 217 G HN 0.280 nan 8.290 nan 0.000 0.522 218 F N 1.784 121.704 119.950 -0.050 0.000 2.445 218 F HA 0.594 5.121 4.527 -0.001 0.000 0.359 218 F C 1.064 176.837 175.800 -0.045 0.000 1.101 218 F CA 0.354 58.323 58.000 -0.051 0.000 1.177 218 F CB 1.560 40.535 39.000 -0.043 0.000 1.110 218 F HN 0.321 nan 8.300 nan 0.000 0.522 219 G N 1.271 110.100 108.800 0.048 0.000 2.690 219 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 219 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 219 G C -0.801 174.092 174.900 -0.011 0.000 1.403 219 G CA -0.877 44.233 45.100 0.016 0.000 0.864 219 G HN 0.824 nan 8.290 nan 0.000 0.480 220 G N -0.536 108.263 108.800 -0.002 0.000 2.380 220 G HA2 0.498 4.458 3.960 -0.000 0.000 0.262 220 G HA3 0.498 4.458 3.960 -0.000 0.000 0.262 220 G C -0.061 174.821 174.900 -0.029 0.000 1.243 220 G CA -0.349 44.750 45.100 -0.002 0.000 0.865 220 G HN 0.579 nan 8.290 nan 0.000 0.513 221 L N 2.198 123.401 121.223 -0.034 0.000 2.289 221 L HA 0.702 5.041 4.340 -0.000 0.000 0.285 221 L C 0.888 177.796 176.870 0.064 0.000 1.049 221 L CA -0.534 54.278 54.840 -0.046 0.000 0.804 221 L CB 1.567 43.527 42.059 -0.166 0.000 1.195 221 L HN 0.642 nan 8.230 nan 0.000 0.428 222 G N 0.388 109.260 108.800 0.119 0.000 2.818 222 G HA2 0.755 4.715 3.960 -0.000 0.000 0.286 222 G HA3 0.755 4.715 3.960 -0.000 0.000 0.286 222 G C -0.267 174.793 174.900 0.267 0.000 1.364 222 G CA -0.211 44.991 45.100 0.169 0.000 0.938 222 G HN 0.954 nan 8.290 nan 0.000 0.490 223 G N -0.355 108.592 108.800 0.243 0.000 2.481 223 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.230 223 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.230 223 G C 1.003 176.121 174.900 0.364 0.000 1.210 223 G CA 0.462 45.777 45.100 0.359 0.000 0.936 223 G HN 0.819 nan 8.290 nan 0.000 0.583 224 K N -0.324 120.203 120.400 0.211 0.000 2.209 224 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 224 K C 2.141 178.736 176.600 -0.008 0.000 1.048 224 K CA 1.851 58.133 56.287 -0.008 0.000 0.940 224 K CB -0.178 32.158 32.500 -0.274 0.000 0.729 224 K HN 0.464 nan 8.250 nan 0.000 0.451 225 Y N 0.207 120.565 120.300 0.097 0.000 2.193 225 Y HA -0.205 4.345 4.550 -0.000 0.000 0.285 225 Y C 2.238 178.202 175.900 0.107 0.000 1.166 225 Y CA 0.952 59.101 58.100 0.082 0.000 1.181 225 Y CB -0.351 38.151 38.460 0.069 0.000 0.976 225 Y HN -0.119 nan 8.280 nan 0.000 0.520 226 V N -0.662 119.423 119.914 0.286 0.000 3.660 226 V HA 0.032 4.152 4.120 -0.000 0.000 0.276 226 V C 1.768 177.986 176.094 0.206 0.000 1.317 226 V CA 0.127 62.573 62.300 0.243 0.000 1.097 226 V CB -0.187 31.772 31.823 0.227 0.000 0.863 226 V HN 0.306 nan 8.190 nan 0.000 0.438 227 L N 2.087 123.422 121.223 0.186 0.000 1.971 227 L HA -0.028 4.312 4.340 -0.000 0.000 0.215 227 L C -0.313 176.614 176.870 0.094 0.000 1.072 227 L CA 2.861 57.794 54.840 0.154 0.000 0.758 227 L CB -1.595 40.547 42.059 0.138 0.000 0.889 227 L HN 0.249 nan 8.230 nan 0.000 0.433 228 P HA -0.105 nan 4.420 nan 0.000 0.218 228 P C 1.584 178.954 177.300 0.116 0.000 1.148 228 P CA 1.789 64.939 63.100 0.084 0.000 0.822 228 P CB -0.184 31.574 31.700 0.096 0.000 0.784 229 T N -0.582 114.072 114.554 0.167 0.000 2.708 229 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 229 T C 1.905 176.695 174.700 0.149 0.000 1.037 229 T CA 1.664 63.880 62.100 0.194 0.000 1.146 229 T CB -0.938 68.093 68.868 0.272 0.000 0.865 229 T HN 0.044 nan 8.240 nan 0.000 0.435 230 A N 1.352 124.261 122.820 0.148 0.000 1.877 230 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 230 A C 2.306 179.944 177.584 0.089 0.000 1.186 230 A CA 1.264 53.402 52.037 0.168 0.000 0.620 230 A CB -0.893 18.271 19.000 0.274 0.000 0.822 230 A HN 0.482 nan 8.150 nan 0.000 0.443 231 L N -0.829 120.362 121.223 -0.054 0.000 2.083 231 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 231 L C 3.086 179.933 176.870 -0.040 0.000 1.083 231 L CA 1.040 55.795 54.840 -0.143 0.000 0.752 231 L CB -0.641 41.308 42.059 -0.184 0.000 0.899 231 L HN 0.448 nan 8.230 nan 0.000 0.433 232 A N 0.210 123.044 122.820 0.023 0.000 1.877 232 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 232 A C 2.120 179.667 177.584 -0.062 0.000 1.186 232 A CA 1.795 53.848 52.037 0.026 0.000 0.620 232 A CB -0.609 18.482 19.000 0.152 0.000 0.822 232 A HN 0.460 nan 8.150 nan 0.000 0.443 233 N N 0.046 118.794 118.700 0.080 0.000 2.142 233 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 233 N C 1.799 177.437 175.510 0.213 0.000 1.023 233 N CA 1.599 54.749 53.050 0.167 0.000 0.852 233 N CB -0.263 38.446 38.487 0.370 0.000 0.998 233 N HN 0.270 nan 8.380 nan 0.000 0.424 234 V N 2.203 122.215 119.914 0.163 0.000 2.287 234 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 234 V C 2.258 178.427 176.094 0.125 0.000 1.053 234 V CA 1.542 63.943 62.300 0.169 0.000 1.027 234 V CB -0.652 31.250 31.823 0.132 0.000 0.646 234 V HN 0.437 nan 8.190 nan 0.000 0.447 235 N N -0.095 118.610 118.700 0.009 0.000 2.188 235 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 235 N C 1.917 177.398 175.510 -0.049 0.000 1.018 235 N CA 1.355 54.410 53.050 0.007 0.000 0.858 235 N CB 0.001 38.457 38.487 -0.052 0.000 0.989 235 N HN 0.455 nan 8.380 nan 0.000 0.426 236 A N 0.583 123.216 122.820 -0.311 0.000 1.883 236 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 236 A C 1.835 179.115 177.584 -0.508 0.000 1.186 236 A CA 1.223 52.864 52.037 -0.661 0.000 0.624 236 A CB -0.917 17.058 19.000 -1.710 0.000 0.822 236 A HN 0.338 nan 8.150 nan 0.000 0.444 237 F N -1.839 118.023 119.950 -0.147 0.000 2.234 237 F HA 0.042 4.568 4.527 -0.000 0.000 0.296 237 F C 1.951 177.761 175.800 0.016 0.000 1.089 237 F CA 0.780 58.757 58.000 -0.038 0.000 1.343 237 F CB -0.706 38.305 39.000 0.018 0.000 1.040 237 F HN 0.330 nan 8.300 nan 0.000 0.498 238 F N 1.333 121.328 119.950 0.074 0.000 2.120 238 F HA -0.278 4.249 4.527 -0.001 0.000 0.300 238 F C 2.436 178.227 175.800 -0.015 0.000 1.095 238 F CA 1.790 59.804 58.000 0.024 0.000 1.249 238 F CB -0.202 38.796 39.000 -0.002 0.000 0.995 238 F HN -0.195 nan 8.300 nan 0.000 0.480 239 R N -0.404 120.062 120.500 -0.056 0.000 2.115 239 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 239 R C 2.138 178.343 176.300 -0.158 0.000 1.100 239 R CA 1.225 57.235 56.100 -0.150 0.000 0.980 239 R CB -0.167 30.089 30.300 -0.073 0.000 0.875 239 R HN 0.294 nan 8.270 nan 0.000 0.445 240 R N -1.041 119.383 120.500 -0.126 0.000 2.254 240 R HA 0.159 4.498 4.340 -0.000 0.000 0.195 240 R C 0.136 176.406 176.300 -0.051 0.000 0.957 240 R CA 0.224 56.267 56.100 -0.096 0.000 1.024 240 R CB 0.682 30.911 30.300 -0.119 0.000 0.952 240 R HN 0.046 nan 8.270 nan 0.000 0.484 241 C N 2.250 121.529 119.300 -0.035 0.000 2.787 241 C HA 0.293 4.753 4.460 -0.000 0.000 0.265 241 C C -1.376 173.569 174.990 -0.075 0.000 1.190 241 C CA -1.446 57.566 59.018 -0.010 0.000 1.616 241 C CB 1.062 28.849 27.740 0.078 0.000 1.732 241 C HN 0.282 nan 8.230 nan 0.000 0.433 242 P HA -0.068 nan 4.420 nan 0.000 0.221 242 P C 0.416 177.661 177.300 -0.092 0.000 1.150 242 P CA 1.602 64.619 63.100 -0.138 0.000 0.800 242 P CB 0.337 31.969 31.700 -0.112 0.000 0.787 243 D N -0.251 120.117 120.400 -0.052 0.000 2.525 243 D HA 0.163 4.803 4.640 -0.000 0.000 0.229 243 D C 0.344 176.640 176.300 -0.008 0.000 1.202 243 D CA 0.190 54.174 54.000 -0.027 0.000 0.828 243 D CB 0.556 41.343 40.800 -0.022 0.000 1.008 243 D HN 0.298 nan 8.370 nan 0.000 0.493 244 K N 0.292 120.689 120.400 -0.005 0.000 2.385 244 K HA 0.532 4.852 4.320 -0.000 0.000 0.248 244 K C -0.243 176.391 176.600 0.057 0.000 0.955 244 K CA -0.790 55.507 56.287 0.016 0.000 0.816 244 K CB 2.647 35.143 32.500 -0.006 0.000 1.250 244 K HN -0.161 nan 8.250 nan 0.000 0.434 245 L N 1.153 122.430 121.223 0.091 0.000 2.399 245 L HA 0.494 4.834 4.340 -0.000 0.000 0.265 245 L C -0.351 176.601 176.870 0.136 0.000 1.089 245 L CA -1.119 53.809 54.840 0.147 0.000 0.802 245 L CB 1.162 43.331 42.059 0.182 0.000 1.180 245 L HN 0.219 nan 8.230 nan 0.000 0.454 246 V N 0.951 120.997 119.914 0.219 0.000 2.540 246 V HA 0.435 4.555 4.120 -0.000 0.000 0.302 246 V C -0.613 175.693 176.094 0.353 0.000 1.035 246 V CA -0.549 61.876 62.300 0.209 0.000 0.873 246 V CB 1.690 33.657 31.823 0.240 0.000 0.992 246 V HN 0.304 nan 8.190 nan 0.000 0.428 247 F N 2.164 122.134 119.950 0.033 0.000 2.421 247 F HA 0.720 5.247 4.527 -0.000 0.000 0.337 247 F C 0.900 176.675 175.800 -0.041 0.000 1.105 247 F CA -1.423 56.538 58.000 -0.066 0.000 1.049 247 F CB 1.746 40.679 39.000 -0.112 0.000 1.139 247 F HN 0.584 nan 8.300 nan 0.000 0.479 248 G N 1.311 110.153 108.800 0.070 0.000 2.338 248 G HA2 0.439 4.399 3.960 -0.000 0.000 0.298 248 G HA3 0.439 4.399 3.960 -0.000 0.000 0.298 248 G C -1.391 173.367 174.900 -0.236 0.000 1.140 248 G CA -0.331 44.767 45.100 -0.004 0.000 0.860 248 G HN 0.801 nan 8.290 nan 0.000 0.470 249 C N 2.125 121.365 119.300 -0.101 0.000 2.505 249 C HA 0.921 5.381 4.460 -0.000 0.000 0.342 249 C C 0.091 175.111 174.990 0.049 0.000 1.121 249 C CA 0.580 59.546 59.018 -0.087 0.000 1.306 249 C CB 0.148 27.882 27.740 -0.010 0.000 1.897 249 C HN 1.699 nan 8.230 nan 0.000 0.446 250 G N 3.512 112.347 108.800 0.058 0.000 2.380 250 G HA2 0.496 4.455 3.960 -0.000 0.000 0.250 250 G HA3 0.496 4.455 3.960 -0.000 0.000 0.250 250 G C 0.450 175.517 174.900 0.279 0.000 1.578 250 G CA 0.406 45.614 45.100 0.181 0.000 0.974 250 G HN 2.334 nan 8.290 nan 0.000 0.680 251 G N -0.626 108.305 108.800 0.217 0.000 2.148 251 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.254 251 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.254 251 G C 0.532 175.629 174.900 0.329 0.000 0.981 251 G CA 0.635 45.919 45.100 0.306 0.000 0.670 251 G HN 1.816 nan 8.290 nan 0.000 0.528 252 V N 0.716 120.726 119.914 0.160 0.000 2.405 252 V HA 0.429 4.549 4.120 -0.000 0.000 0.264 252 V C 0.790 176.881 176.094 -0.005 0.000 1.048 252 V CA 0.176 62.564 62.300 0.147 0.000 0.966 252 V CB 0.441 32.320 31.823 0.094 0.000 1.015 252 V HN 0.319 nan 8.190 nan 0.000 0.477 253 Y N 2.354 122.674 120.300 0.034 0.000 2.500 253 Y HA 0.312 4.862 4.550 -0.000 0.000 0.246 253 Y C 1.121 176.998 175.900 -0.038 0.000 1.146 253 Y CA 0.030 58.118 58.100 -0.019 0.000 1.230 253 Y CB 0.842 39.295 38.460 -0.013 0.000 1.214 253 Y HN 0.738 nan 8.280 nan 0.000 0.526 254 S N -2.536 113.244 115.700 0.134 0.000 2.615 254 S HA 0.499 4.968 4.470 -0.000 0.000 0.269 254 S C 0.959 175.631 174.600 0.120 0.000 1.161 254 S CA -0.388 57.860 58.200 0.080 0.000 0.817 254 S CB 0.913 64.167 63.200 0.090 0.000 1.131 254 S HN 0.112 nan 8.310 nan 0.000 0.467 255 G N 0.855 109.715 108.800 0.101 0.000 2.442 255 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.219 255 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.219 255 G C 1.118 176.157 174.900 0.230 0.000 1.141 255 G CA 1.376 46.595 45.100 0.197 0.000 0.763 255 G HN 1.020 nan 8.290 nan 0.000 0.554 256 E N 0.889 121.181 120.200 0.153 0.000 2.106 256 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 256 E C 2.022 178.774 176.600 0.253 0.000 0.984 256 E CA 1.538 58.033 56.400 0.159 0.000 0.806 256 E CB -0.424 29.315 29.700 0.066 0.000 0.750 256 E HN 0.521 nan 8.360 nan 0.000 0.458 257 E N 0.543 120.883 120.200 0.232 0.000 2.152 257 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 257 E C 2.079 178.882 176.600 0.339 0.000 0.983 257 E CA 0.978 57.535 56.400 0.261 0.000 0.818 257 E CB -0.155 29.699 29.700 0.257 0.000 0.758 257 E HN 0.461 nan 8.360 nan 0.000 0.467 258 A N 0.903 123.938 122.820 0.357 0.000 1.902 258 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 258 A C 1.983 179.757 177.584 0.316 0.000 1.181 258 A CA 1.081 53.332 52.037 0.356 0.000 0.623 258 A CB -0.750 18.557 19.000 0.513 0.000 0.818 258 A HN 0.363 nan 8.150 nan 0.000 0.443 259 F N 0.691 120.761 119.950 0.199 0.000 2.126 259 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 259 F C 1.885 177.781 175.800 0.160 0.000 1.096 259 F CA 1.719 59.830 58.000 0.184 0.000 1.255 259 F CB -0.192 38.844 39.000 0.060 0.000 0.997 259 F HN 0.146 nan 8.300 nan 0.000 0.479 260 L N -0.886 120.425 121.223 0.146 0.000 2.056 260 L HA -0.238 4.102 4.340 -0.000 0.000 0.207 260 L C 2.653 179.468 176.870 -0.092 0.000 1.078 260 L CA 1.228 56.059 54.840 -0.014 0.000 0.749 260 L CB -1.094 40.992 42.059 0.045 0.000 0.901 260 L HN 0.218 nan 8.230 nan 0.000 0.433 261 H N 0.140 119.198 119.070 -0.021 0.000 2.319 261 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 261 H C 2.418 177.655 175.328 -0.152 0.000 1.092 261 H CA 1.858 57.871 56.048 -0.058 0.000 1.302 261 H CB 0.043 29.792 29.762 -0.023 0.000 1.373 261 H HN 0.325 nan 8.280 nan 0.000 0.497 262 I N 0.196 120.738 120.570 -0.046 0.000 2.226 262 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 262 I C 2.441 178.367 176.117 -0.319 0.000 1.100 262 I CA 0.519 61.690 61.300 -0.215 0.000 1.374 262 I CB -0.186 37.686 38.000 -0.213 0.000 1.057 262 I HN 0.116 nan 8.210 nan 0.000 0.413 263 L N 1.082 122.129 121.223 -0.295 0.000 2.079 263 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 263 L C 2.593 179.277 176.870 -0.310 0.000 1.081 263 L CA 2.091 56.746 54.840 -0.308 0.000 0.752 263 L CB -1.091 40.753 42.059 -0.359 0.000 0.896 263 L HN 0.208 nan 8.230 nan 0.000 0.433 264 A N -1.955 120.697 122.820 -0.281 0.000 2.119 264 A HA 0.288 4.608 4.320 -0.000 0.000 0.217 264 A C 1.817 179.114 177.584 -0.479 0.000 1.153 264 A CA 1.314 53.187 52.037 -0.274 0.000 0.692 264 A CB -0.444 18.444 19.000 -0.186 0.000 0.799 264 A HN 0.606 nan 8.150 nan 0.000 0.458 265 G N -2.986 105.434 108.800 -0.633 0.000 2.613 265 G HA2 0.275 4.235 3.960 -0.000 0.000 0.199 265 G HA3 0.275 4.235 3.960 -0.000 0.000 0.199 265 G C 0.320 174.974 174.900 -0.410 0.000 0.991 265 G CA -0.016 44.437 45.100 -1.079 0.000 0.756 265 G HN 1.301 nan 8.290 nan 0.000 0.515 266 A N 0.957 123.649 122.820 -0.212 0.000 2.492 266 A HA 0.698 5.018 4.320 -0.000 0.000 0.254 266 A C 1.435 178.932 177.584 -0.145 0.000 1.091 266 A CA 1.266 53.256 52.037 -0.077 0.000 0.768 266 A CB 0.513 19.496 19.000 -0.028 0.000 1.028 266 A HN 0.695 nan 8.150 nan 0.000 0.498 267 S N 2.066 117.731 115.700 -0.058 0.000 2.325 267 S HA 0.079 4.549 4.470 -0.000 0.000 0.214 267 S C 0.941 175.302 174.600 -0.398 0.000 1.031 267 S CA 0.690 58.801 58.200 -0.148 0.000 0.972 267 S CB -0.196 63.025 63.200 0.035 0.000 0.908 267 S HN 0.747 nan 8.310 nan 0.000 0.453 268 M N 1.505 120.696 119.600 -0.682 0.000 2.528 268 M HA 0.499 4.978 4.480 -0.000 0.000 0.318 268 M C -0.915 175.006 176.300 -0.631 0.000 1.195 268 M CA -0.505 54.234 55.300 -0.934 0.000 1.000 268 M CB 1.347 32.909 32.600 -1.729 0.000 1.615 268 M HN -0.088 nan 8.290 nan 0.000 0.469 269 V N 2.078 121.664 119.914 -0.547 0.000 2.443 269 V HA 0.356 4.476 4.120 -0.000 0.000 0.293 269 V C -0.433 175.551 176.094 -0.183 0.000 1.021 269 V CA -0.841 61.237 62.300 -0.370 0.000 0.848 269 V CB 1.635 33.227 31.823 -0.384 0.000 0.998 269 V HN 0.769 nan 8.190 nan 0.000 0.424 270 Q N 3.019 122.721 119.800 -0.164 0.000 2.230 270 Q HA 0.733 5.073 4.340 -0.000 0.000 0.253 270 Q C -1.129 174.870 176.000 -0.001 0.000 0.919 270 Q CA -0.726 55.043 55.803 -0.056 0.000 0.908 270 Q CB 2.839 31.530 28.738 -0.080 0.000 1.245 270 Q HN 0.573 nan 8.270 nan 0.000 0.437 271 V N 1.613 121.573 119.914 0.077 0.000 2.443 271 V HA 0.464 4.584 4.120 -0.000 0.000 0.293 271 V C 0.340 176.435 176.094 0.001 0.000 1.021 271 V CA -0.331 61.974 62.300 0.008 0.000 0.848 271 V CB 1.196 32.991 31.823 -0.048 0.000 0.998 271 V HN 1.037 nan 8.190 nan 0.000 0.424 272 G N 2.508 111.282 108.800 -0.043 0.000 2.508 272 G HA2 0.084 4.043 3.960 -0.000 0.000 0.217 272 G HA3 0.084 4.043 3.960 -0.000 0.000 0.217 272 G C 1.228 176.122 174.900 -0.011 0.000 2.004 272 G CA 1.013 46.114 45.100 0.001 0.000 0.750 272 G HN 0.511 nan 8.290 nan 0.000 0.730 273 T N 2.258 116.797 114.554 -0.023 0.000 2.624 273 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 273 T C 2.696 177.334 174.700 -0.104 0.000 1.041 273 T CA 2.401 64.501 62.100 0.000 0.000 1.159 273 T CB -0.668 68.212 68.868 0.020 0.000 0.863 273 T HN 0.447 nan 8.240 nan 0.000 0.434 274 A N 1.199 123.758 122.820 -0.437 0.000 1.917 274 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 274 A C 2.283 179.742 177.584 -0.208 0.000 1.182 274 A CA 1.770 53.524 52.037 -0.472 0.000 0.633 274 A CB -0.880 17.666 19.000 -0.757 0.000 0.819 274 A HN 0.438 nan 8.150 nan 0.000 0.448 275 L N -0.971 120.136 121.223 -0.194 0.000 2.083 275 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 275 L C 2.334 179.172 176.870 -0.053 0.000 1.083 275 L CA 2.615 57.369 54.840 -0.144 0.000 0.752 275 L CB -0.831 41.174 42.059 -0.090 0.000 0.899 275 L HN 0.613 nan 8.230 nan 0.000 0.433 276 H N -0.347 118.669 119.070 -0.091 0.000 2.353 276 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 276 H C 1.525 176.808 175.328 -0.074 0.000 1.090 276 H CA 1.972 57.963 56.048 -0.096 0.000 1.327 276 H CB 0.126 29.829 29.762 -0.098 0.000 1.383 276 H HN 0.425 nan 8.280 nan 0.000 0.508 277 D N -0.037 120.440 120.400 0.130 0.000 2.144 277 D HA -0.112 4.527 4.640 -0.000 0.000 0.200 277 D C 2.040 178.344 176.300 0.006 0.000 0.978 277 D CA 1.140 55.197 54.000 0.095 0.000 0.833 277 D CB -0.009 40.857 40.800 0.110 0.000 0.961 277 D HN 0.583 nan 8.370 nan 0.000 0.470 278 E N -0.545 119.632 120.200 -0.038 0.000 2.399 278 E HA 0.282 4.632 4.350 -0.000 0.000 0.205 278 E C 0.602 177.157 176.600 -0.075 0.000 0.906 278 E CA 0.525 56.890 56.400 -0.059 0.000 0.998 278 E CB 0.770 30.420 29.700 -0.082 0.000 1.002 278 E HN 0.154 nan 8.360 nan 0.000 0.501 279 G N 1.153 109.899 108.800 -0.089 0.000 2.756 279 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.678 279 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.678 279 G C -2.079 172.792 174.900 -0.048 0.000 1.349 279 G CA -0.296 44.764 45.100 -0.067 0.000 0.847 279 G HN 0.066 nan 8.290 nan 0.000 0.548 280 P HA 0.011 nan 4.420 nan 0.000 0.230 280 P C 1.896 179.282 177.300 0.142 0.000 1.158 280 P CA 0.859 64.061 63.100 0.170 0.000 0.769 280 P CB 0.141 31.945 31.700 0.173 0.000 0.807 281 I N 0.208 120.796 120.570 0.030 0.000 2.423 281 I HA -0.189 3.980 4.170 -0.000 0.000 0.254 281 I C 2.132 178.213 176.117 -0.060 0.000 1.151 281 I CA 0.665 61.968 61.300 0.005 0.000 1.421 281 I CB -0.827 37.164 38.000 -0.015 0.000 1.079 281 I HN -0.176 nan 8.210 nan 0.000 0.431 282 I N -0.449 120.017 120.570 -0.174 0.000 2.300 282 I HA -0.388 3.781 4.170 -0.000 0.000 0.252 282 I C 1.999 177.853 176.117 -0.438 0.000 1.119 282 I CA 1.625 62.721 61.300 -0.340 0.000 1.384 282 I CB -0.210 37.494 38.000 -0.494 0.000 1.062 282 I HN 0.138 nan 8.210 nan 0.000 0.426 283 F N 0.825 120.690 119.950 -0.142 0.000 2.234 283 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 283 F C 2.507 178.212 175.800 -0.158 0.000 1.087 283 F CA 1.139 59.027 58.000 -0.187 0.000 1.340 283 F CB -1.005 37.941 39.000 -0.090 0.000 1.031 283 F HN 0.100 nan 8.300 nan 0.000 0.500 284 A N 0.238 123.087 122.820 0.049 0.000 1.873 284 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 284 A C 2.317 179.883 177.584 -0.030 0.000 1.186 284 A CA 1.679 53.730 52.037 0.024 0.000 0.616 284 A CB -0.794 18.221 19.000 0.024 0.000 0.823 284 A HN 0.321 nan 8.150 nan 0.000 0.442 285 R N -0.183 120.271 120.500 -0.076 0.000 2.083 285 R HA -0.114 4.225 4.340 -0.000 0.000 0.237 285 R C 1.987 178.207 176.300 -0.134 0.000 1.137 285 R CA 1.821 57.866 56.100 -0.093 0.000 0.951 285 R CB -0.505 29.730 30.300 -0.108 0.000 0.851 285 R HN 0.501 nan 8.270 nan 0.000 0.434 286 L N 0.879 121.936 121.223 -0.276 0.000 2.042 286 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 286 L C 2.183 178.906 176.870 -0.244 0.000 1.076 286 L CA 1.276 55.841 54.840 -0.459 0.000 0.749 286 L CB -0.680 40.712 42.059 -1.111 0.000 0.893 286 L HN 0.325 nan 8.230 nan 0.000 0.432 287 N N 0.228 118.862 118.700 -0.110 0.000 2.084 287 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 287 N C 1.793 177.375 175.510 0.120 0.000 1.030 287 N CA 1.234 54.369 53.050 0.143 0.000 0.849 287 N CB -0.277 38.295 38.487 0.143 0.000 1.012 287 N HN 0.300 nan 8.380 nan 0.000 0.423 288 K N 1.449 121.881 120.400 0.053 0.000 2.026 288 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 288 K C 1.563 178.191 176.600 0.047 0.000 1.048 288 K CA 1.312 57.625 56.287 0.044 0.000 0.929 288 K CB -0.001 32.510 32.500 0.017 0.000 0.713 288 K HN 0.253 nan 8.250 nan 0.000 0.439 289 E N 0.522 120.742 120.200 0.034 0.000 2.072 289 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 289 E C 2.021 178.669 176.600 0.080 0.000 0.985 289 E CA 0.952 57.373 56.400 0.036 0.000 0.801 289 E CB -0.096 29.614 29.700 0.017 0.000 0.750 289 E HN 0.161 nan 8.360 nan 0.000 0.452 290 L N 1.301 122.624 121.223 0.167 0.000 2.056 290 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 290 L C 2.330 179.307 176.870 0.179 0.000 1.078 290 L CA 1.791 56.775 54.840 0.240 0.000 0.749 290 L CB -0.397 41.914 42.059 0.421 0.000 0.901 290 L HN 0.052 nan 8.230 nan 0.000 0.433 291 Q N -0.785 119.111 119.800 0.159 0.000 2.061 291 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 291 Q C 2.164 178.206 176.000 0.070 0.000 0.984 291 Q CA 2.004 57.882 55.803 0.125 0.000 0.846 291 Q CB -0.082 28.721 28.738 0.109 0.000 0.902 291 Q HN 0.552 nan 8.270 nan 0.000 0.421 292 E N 0.368 120.592 120.200 0.040 0.000 2.058 292 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 292 E C 1.656 178.229 176.600 -0.045 0.000 0.997 292 E CA 1.532 57.932 56.400 -0.000 0.000 0.801 292 E CB -0.285 29.411 29.700 -0.007 0.000 0.746 292 E HN 0.480 nan 8.360 nan 0.000 0.450 293 I N -0.162 120.362 120.570 -0.078 0.000 2.226 293 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 293 I C 2.486 178.472 176.117 -0.218 0.000 1.100 293 I CA 1.158 62.330 61.300 -0.214 0.000 1.374 293 I CB -0.256 37.530 38.000 -0.358 0.000 1.057 293 I HN 0.211 nan 8.210 nan 0.000 0.413 294 M N -0.215 119.340 119.600 -0.076 0.000 2.080 294 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 294 M C 2.359 178.675 176.300 0.027 0.000 1.068 294 M CA 2.059 57.396 55.300 0.061 0.000 1.109 294 M CB -0.696 32.028 32.600 0.206 0.000 1.342 294 M HN 0.221 nan 8.290 nan 0.000 0.405 295 T N 0.544 115.103 114.554 0.010 0.000 2.684 295 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 295 T C 1.542 176.208 174.700 -0.058 0.000 1.036 295 T CA 1.519 63.614 62.100 -0.008 0.000 1.148 295 T CB -0.477 68.391 68.868 0.001 0.000 0.863 295 T HN 0.335 nan 8.240 nan 0.000 0.436 296 N N 1.272 119.921 118.700 -0.085 0.000 2.104 296 N HA -0.067 4.673 4.740 -0.000 0.000 0.190 296 N C 1.624 177.044 175.510 -0.149 0.000 1.024 296 N CA 1.126 54.110 53.050 -0.110 0.000 0.853 296 N CB -0.154 38.258 38.487 -0.125 0.000 1.008 296 N HN 0.476 nan 8.380 nan 0.000 0.424 297 K N -0.782 119.495 120.400 -0.204 0.000 2.393 297 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 297 K C 0.707 177.040 176.600 -0.445 0.000 1.026 297 K CA 0.432 56.529 56.287 -0.317 0.000 1.064 297 K CB 0.539 32.828 32.500 -0.352 0.000 0.833 297 K HN 0.207 nan 8.250 nan 0.000 0.521 298 G N 1.195 109.828 108.800 -0.278 0.000 2.137 298 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.237 298 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.237 298 G C -0.572 174.228 174.900 -0.166 0.000 1.002 298 G CA -0.296 44.681 45.100 -0.205 0.000 0.702 298 G HN 0.163 nan 8.290 nan 0.000 0.515 299 Y N 0.043 120.372 120.300 0.049 0.000 2.304 299 Y HA 0.553 5.103 4.550 -0.000 0.000 0.328 299 Y C 1.550 177.530 175.900 0.134 0.000 1.123 299 Y CA -0.617 57.560 58.100 0.129 0.000 1.218 299 Y CB 1.320 39.896 38.460 0.193 0.000 1.207 299 Y HN 0.047 nan 8.280 nan 0.000 0.495 300 K N 0.447 121.037 120.400 0.318 0.000 2.370 300 K HA 0.121 4.440 4.320 -0.000 0.000 0.194 300 K C 0.161 176.879 176.600 0.197 0.000 1.070 300 K CA 0.610 57.020 56.287 0.206 0.000 0.998 300 K CB 0.674 33.260 32.500 0.143 0.000 0.911 300 K HN 0.773 nan 8.250 nan 0.000 0.533 301 T N -3.191 111.495 114.554 0.221 0.000 2.864 301 T HA 0.348 4.698 4.350 -0.000 0.000 0.299 301 T C 0.935 175.680 174.700 0.075 0.000 1.166 301 T CA -0.865 61.313 62.100 0.130 0.000 1.007 301 T CB 1.311 70.218 68.868 0.064 0.000 1.219 301 T HN -0.133 nan 8.240 nan 0.000 0.506 302 L N 0.221 121.384 121.223 -0.101 0.000 2.093 302 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 302 L C 1.857 178.318 176.870 -0.682 0.000 1.085 302 L CA 1.237 55.765 54.840 -0.520 0.000 0.755 302 L CB -0.455 41.366 42.059 -0.396 0.000 0.904 302 L HN 0.686 nan 8.230 nan 0.000 0.435 303 D N 0.046 120.256 120.400 -0.316 0.000 2.371 303 D HA -0.113 4.527 4.640 -0.000 0.000 0.221 303 D C 1.893 178.099 176.300 -0.156 0.000 0.986 303 D CA 0.573 54.435 54.000 -0.231 0.000 0.899 303 D CB 0.074 40.812 40.800 -0.105 0.000 0.902 303 D HN 0.395 nan 8.370 nan 0.000 0.530 304 E N -0.652 119.487 120.200 -0.101 0.000 2.268 304 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 304 E C 1.072 177.643 176.600 -0.048 0.000 0.995 304 E CA 0.646 57.068 56.400 0.036 0.000 0.836 304 E CB 0.043 29.893 29.700 0.250 0.000 0.763 304 E HN 0.491 nan 8.360 nan 0.000 0.491 305 F N -1.245 118.480 119.950 -0.374 0.000 2.871 305 F HA 0.335 4.862 4.527 -0.000 0.000 0.344 305 F C 0.530 176.108 175.800 -0.370 0.000 1.078 305 F CA -0.902 56.805 58.000 -0.489 0.000 1.149 305 F CB -0.072 38.343 39.000 -0.973 0.000 1.087 305 F HN -0.337 nan 8.300 nan 0.000 0.557 306 R N 2.026 122.132 120.500 -0.658 0.000 2.473 306 R HA 0.381 4.721 4.340 -0.000 0.000 0.315 306 R C 1.318 177.391 176.300 -0.379 0.000 0.972 306 R CA 1.427 57.209 56.100 -0.531 0.000 1.047 306 R CB -0.180 29.840 30.300 -0.468 0.000 0.932 306 R HN 0.755 nan 8.270 nan 0.000 0.411 307 G N 4.072 112.550 108.800 -0.536 0.000 2.162 307 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 307 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 307 G C 0.660 175.455 174.900 -0.175 0.000 0.976 307 G CA 0.169 44.892 45.100 -0.628 0.000 0.655 307 G HN 0.607 nan 8.290 nan 0.000 0.533 308 R N 0.074 120.494 120.500 -0.133 0.000 2.391 308 R HA 0.253 4.593 4.340 -0.000 0.000 0.249 308 R C 1.264 177.554 176.300 -0.016 0.000 0.957 308 R CA 0.266 56.351 56.100 -0.025 0.000 1.093 308 R CB -0.256 30.054 30.300 0.016 0.000 1.156 308 R HN 0.596 nan 8.270 nan 0.000 0.526 309 V N 2.040 121.915 119.914 -0.065 0.000 2.720 309 V HA -0.105 4.015 4.120 -0.000 0.000 0.307 309 V C 0.159 176.256 176.094 0.006 0.000 1.071 309 V CA 0.446 62.723 62.300 -0.039 0.000 1.199 309 V CB 0.281 32.063 31.823 -0.067 0.000 0.900 309 V HN 0.176 nan 8.190 nan 0.000 0.494 310 K N 4.725 125.140 120.400 0.025 0.000 2.172 310 K HA 0.517 4.837 4.320 -0.000 0.000 0.276 310 K C 0.101 176.718 176.600 0.028 0.000 1.013 310 K CA -0.206 56.102 56.287 0.036 0.000 0.913 310 K CB 1.453 33.982 32.500 0.048 0.000 1.055 310 K HN 0.933 nan 8.250 nan 0.000 0.461 311 T N -0.934 113.636 114.554 0.028 0.000 2.949 311 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 311 T C 0.733 175.448 174.700 0.025 0.000 1.034 311 T CA -0.925 61.190 62.100 0.025 0.000 1.018 311 T CB 1.073 69.955 68.868 0.023 0.000 1.135 311 T HN 0.481 nan 8.240 nan 0.000 0.532 312 M N 0.899 120.513 119.600 0.023 0.000 2.371 312 M HA 0.182 4.662 4.480 -0.000 0.000 0.246 312 M C 0.360 176.671 176.300 0.019 0.000 1.103 312 M CA -0.523 54.790 55.300 0.022 0.000 1.010 312 M CB 0.032 32.645 32.600 0.021 0.000 1.457 312 M HN 0.739 nan 8.290 nan 0.000 0.486 313 D N 0.000 120.411 120.400 0.019 0.000 6.856 313 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 313 D CA 0.000 54.010 54.000 0.017 0.000 0.868 313 D CB 0.000 40.810 40.800 0.016 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683