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 3bt7_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHMTPEHLP TEQYEAQLAE KVVRLQSMMA PFSDLVPEVF RSPVSHYRMR DATA SEQUENCE AEFRIWHDGD DLYHIIFDQQ TKSRIRVDSF PAASELINQL MTAMIAGVRN DATA SEQUENCE NPVLRHKLFQ IDYLTTLSNQ AVVSLLYHKK LDDEWRQEAE ALRDALRAQN DATA SEQUENCE LNVHLIGRAT KTKIELDQDY IDERLPVAGK EMIYRQVENS FTQPNAAMNI DATA SEQUENCE QMLEWALDVT KGSKGDLLEL YCGNGNFSLA LARNFDRVLA TEIAKPSVAA DATA SEQUENCE AQYNIAANHI DNVQIIRMAA EEFTQAMNGV REFNRLQGID LKSYQCETIF DATA SEQUENCE VDPPRSGLDS ETEKMVQAYP RILYISCNPE TLCKNLETLS QTHKVERLAL DATA SEQUENCE FDQFPYTHHM QCGVLLTAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 -2 G C 0.000 174.874 174.900 -0.043 0.000 0.946 -2 G CA 0.000 45.058 45.100 -0.069 0.000 0.502 -1 S N -0.868 114.848 115.700 0.027 0.000 2.616 -1 S HA 0.470 4.944 4.470 0.005 0.000 0.276 -1 S C -1.452 173.272 174.600 0.207 0.000 1.159 -1 S CA -0.577 57.678 58.200 0.092 0.000 1.000 -1 S CB 0.839 64.092 63.200 0.088 0.000 1.117 -1 S HN 0.781 nan 8.310 nan 0.000 0.464 0 H N 4.586 123.713 119.070 0.095 0.000 2.652 0 H HA 0.398 4.957 4.556 0.005 0.000 0.298 0 H C 0.577 176.034 175.328 0.215 0.000 1.076 0 H CA -0.537 55.601 56.048 0.150 0.000 1.360 0 H CB 1.052 30.910 29.762 0.160 0.000 1.421 0 H HN 0.785 nan 8.280 nan 0.000 0.464 1 M N 2.264 121.930 119.600 0.110 0.000 2.227 1 M HA 0.334 4.817 4.480 0.005 0.000 0.316 1 M C -0.646 175.751 176.300 0.162 0.000 1.144 1 M CA -0.219 55.164 55.300 0.138 0.000 1.121 1 M CB 1.041 33.703 32.600 0.105 0.000 1.440 1 M HN 0.201 nan 8.290 nan 0.000 0.473 2 T N 2.694 117.384 114.554 0.228 0.000 2.758 2 T HA 0.568 4.921 4.350 0.005 0.000 0.285 2 T C -2.380 172.431 174.700 0.185 0.000 0.981 2 T CA -0.972 61.263 62.100 0.225 0.000 0.965 2 T CB 0.928 69.970 68.868 0.290 0.000 0.927 2 T HN 0.554 nan 8.240 nan 0.000 0.448 3 P HA 0.340 nan 4.420 nan 0.000 0.280 3 P C 0.791 178.044 177.300 -0.079 0.000 1.272 3 P CA -0.616 62.504 63.100 0.033 0.000 0.819 3 P CB 1.377 33.069 31.700 -0.013 0.000 1.122 4 E N -0.242 119.979 120.200 0.036 0.000 2.051 4 E HA -0.209 4.145 4.350 0.005 0.000 0.192 4 E C 0.112 176.655 176.600 -0.095 0.000 0.991 4 E CA 0.935 57.332 56.400 -0.005 0.000 0.799 4 E CB -0.139 29.605 29.700 0.073 0.000 0.748 4 E HN 0.543 nan 8.360 nan 0.000 0.449 5 H N -0.139 118.846 119.070 -0.142 0.000 2.517 5 H HA 0.320 4.880 4.556 0.006 0.000 0.317 5 H C -1.003 174.178 175.328 -0.245 0.000 1.080 5 H CA -0.463 55.482 56.048 -0.170 0.000 1.301 5 H CB 0.541 30.234 29.762 -0.115 0.000 1.425 5 H HN -0.047 nan 8.280 nan 0.000 0.471 6 L N 8.057 128.699 121.223 -0.968 0.000 2.264 6 L HA 0.341 4.684 4.340 0.005 0.000 0.289 6 L C -1.955 174.320 176.870 -0.992 0.000 1.044 6 L CA -2.098 52.142 54.840 -1.001 0.000 0.807 6 L CB 1.729 43.270 42.059 -0.863 0.000 1.192 6 L HN 0.677 nan 8.230 nan 0.000 0.425 7 P HA 0.053 nan 4.420 nan 0.000 0.225 7 P C 1.062 178.341 177.300 -0.035 0.000 1.813 7 P CA -0.295 62.649 63.100 -0.260 0.000 1.013 7 P CB 0.019 31.683 31.700 -0.060 0.000 1.961 8 T N -0.764 113.749 114.554 -0.068 0.000 2.849 8 T HA -0.228 4.126 4.350 0.005 0.000 0.270 8 T C 1.239 176.049 174.700 0.184 0.000 1.066 8 T CA 1.393 63.582 62.100 0.149 0.000 1.130 8 T CB -0.648 68.252 68.868 0.053 0.000 0.864 8 T HN 0.184 nan 8.240 nan 0.000 0.481 9 E N 1.696 121.965 120.200 0.115 0.000 2.265 9 E HA -0.089 4.265 4.350 0.005 0.000 0.196 9 E C 2.120 178.791 176.600 0.119 0.000 0.996 9 E CA 0.931 57.394 56.400 0.105 0.000 0.832 9 E CB -0.418 29.328 29.700 0.077 0.000 0.756 9 E HN 0.685 nan 8.360 nan 0.000 0.491 10 Q N -0.809 119.084 119.800 0.155 0.000 2.319 10 Q HA 0.053 4.396 4.340 0.005 0.000 0.202 10 Q C 0.903 176.981 176.000 0.130 0.000 0.896 10 Q CA -0.116 55.766 55.803 0.132 0.000 0.942 10 Q CB 0.035 28.856 28.738 0.139 0.000 1.083 10 Q HN 0.348 nan 8.270 nan 0.000 0.510 11 Y N 2.325 122.693 120.300 0.113 0.000 2.097 11 Y HA -0.306 4.247 4.550 0.005 0.000 0.282 11 Y C 2.040 177.915 175.900 -0.041 0.000 1.152 11 Y CA 2.101 60.215 58.100 0.023 0.000 1.136 11 Y CB 0.163 38.633 38.460 0.018 0.000 0.975 11 Y HN 0.026 nan 8.280 nan 0.000 0.498 12 E N -0.099 120.039 120.200 -0.102 0.000 2.110 12 E HA -0.129 4.224 4.350 0.005 0.000 0.193 12 E C 2.240 178.729 176.600 -0.186 0.000 0.988 12 E CA 1.349 57.656 56.400 -0.154 0.000 0.804 12 E CB -0.462 29.241 29.700 0.005 0.000 0.745 12 E HN 0.547 nan 8.360 nan 0.000 0.458 13 A N -0.101 122.647 122.820 -0.119 0.000 1.968 13 A HA -0.160 4.163 4.320 0.005 0.000 0.217 13 A C 2.092 179.593 177.584 -0.139 0.000 1.169 13 A CA 1.365 53.343 52.037 -0.098 0.000 0.638 13 A CB -0.390 18.584 19.000 -0.043 0.000 0.812 13 A HN 0.214 nan 8.150 nan 0.000 0.446 14 Q N -0.577 119.113 119.800 -0.182 0.000 2.119 14 Q HA -0.030 4.313 4.340 0.005 0.000 0.201 14 Q C 1.957 177.790 176.000 -0.277 0.000 0.972 14 Q CA 1.281 56.968 55.803 -0.194 0.000 0.847 14 Q CB -0.216 28.412 28.738 -0.184 0.000 0.903 14 Q HN 0.682 nan 8.270 nan 0.000 0.433 15 L N -0.606 120.370 121.223 -0.411 0.000 2.072 15 L HA -0.104 4.239 4.340 0.005 0.000 0.205 15 L C 2.101 178.827 176.870 -0.241 0.000 1.079 15 L CA 1.218 55.825 54.840 -0.389 0.000 0.752 15 L CB -0.477 41.279 42.059 -0.505 0.000 0.906 15 L HN 0.341 nan 8.230 nan 0.000 0.436 16 A N -0.181 122.518 122.820 -0.201 0.000 1.908 16 A HA -0.286 4.037 4.320 0.005 0.000 0.218 16 A C 2.217 179.725 177.584 -0.128 0.000 1.181 16 A CA 1.958 53.910 52.037 -0.141 0.000 0.627 16 A CB -0.651 18.283 19.000 -0.110 0.000 0.818 16 A HN 0.619 nan 8.150 nan 0.000 0.445 17 E N 0.227 120.348 120.200 -0.133 0.000 2.150 17 E HA -0.211 4.142 4.350 0.005 0.000 0.193 17 E C 1.813 178.327 176.600 -0.143 0.000 0.985 17 E CA 1.386 57.712 56.400 -0.122 0.000 0.814 17 E CB -0.176 29.454 29.700 -0.117 0.000 0.752 17 E HN 0.655 nan 8.360 nan 0.000 0.466 18 K N 0.292 120.593 120.400 -0.166 0.000 2.057 18 K HA -0.075 4.249 4.320 0.005 0.000 0.206 18 K C 2.269 178.790 176.600 -0.132 0.000 1.050 18 K CA 1.274 57.462 56.287 -0.164 0.000 0.935 18 K CB 0.022 32.424 32.500 -0.162 0.000 0.715 18 K HN 0.001 nan 8.250 nan 0.000 0.439 19 V N 1.052 120.888 119.914 -0.130 0.000 2.261 19 V HA -0.238 3.885 4.120 0.005 0.000 0.246 19 V C 2.265 178.302 176.094 -0.094 0.000 1.047 19 V CA 1.599 63.830 62.300 -0.115 0.000 1.015 19 V CB -0.353 31.400 31.823 -0.117 0.000 0.642 19 V HN 0.084 nan 8.190 nan 0.000 0.446 20 V N -0.107 119.753 119.914 -0.090 0.000 2.343 20 V HA -0.289 3.835 4.120 0.005 0.000 0.247 20 V C 2.544 178.596 176.094 -0.069 0.000 1.051 20 V CA 2.441 64.697 62.300 -0.072 0.000 1.036 20 V CB -0.801 30.982 31.823 -0.067 0.000 0.654 20 V HN 0.497 nan 8.190 nan 0.000 0.451 21 R N -0.161 120.289 120.500 -0.083 0.000 2.080 21 R HA -0.149 4.194 4.340 0.005 0.000 0.236 21 R C 2.409 178.673 176.300 -0.061 0.000 1.137 21 R CA 1.763 57.817 56.100 -0.077 0.000 0.943 21 R CB -0.493 29.740 30.300 -0.111 0.000 0.846 21 R HN 0.419 nan 8.270 nan 0.000 0.431 22 L N 0.820 122.001 121.223 -0.069 0.000 2.089 22 L HA -0.302 4.041 4.340 0.005 0.000 0.213 22 L C 2.216 179.064 176.870 -0.038 0.000 1.079 22 L CA 1.864 56.670 54.840 -0.055 0.000 0.758 22 L CB -0.339 41.675 42.059 -0.075 0.000 0.891 22 L HN 0.512 nan 8.230 nan 0.000 0.433 23 Q N -1.191 118.582 119.800 -0.045 0.000 2.123 23 Q HA -0.142 4.201 4.340 0.005 0.000 0.199 23 Q C 2.204 178.187 176.000 -0.027 0.000 0.966 23 Q CA 1.780 57.562 55.803 -0.034 0.000 0.845 23 Q CB 0.094 28.807 28.738 -0.042 0.000 0.907 23 Q HN 0.559 nan 8.270 nan 0.000 0.439 24 S N 0.716 116.397 115.700 -0.032 0.000 2.371 24 S HA -0.081 4.392 4.470 0.005 0.000 0.224 24 S C 1.953 176.537 174.600 -0.026 0.000 1.029 24 S CA 0.981 59.161 58.200 -0.033 0.000 0.978 24 S CB -0.138 63.042 63.200 -0.034 0.000 0.833 24 S HN 0.315 nan 8.310 nan 0.000 0.466 25 M N 0.598 120.192 119.600 -0.009 0.000 2.159 25 M HA 0.023 4.506 4.480 0.005 0.000 0.263 25 M C 1.877 178.222 176.300 0.074 0.000 1.063 25 M CA 1.151 56.465 55.300 0.024 0.000 1.110 25 M CB -0.487 32.129 32.600 0.026 0.000 1.374 25 M HN 0.251 nan 8.290 nan 0.000 0.411 26 M N -0.192 119.449 119.600 0.069 0.000 2.492 26 M HA 0.053 4.537 4.480 0.005 0.000 0.262 26 M C 2.398 178.734 176.300 0.061 0.000 1.090 26 M CA 0.776 56.160 55.300 0.140 0.000 1.110 26 M CB -1.225 31.425 32.600 0.083 0.000 1.407 26 M HN 0.293 nan 8.290 nan 0.000 0.470 27 A N 1.582 124.383 122.820 -0.031 0.000 1.903 27 A HA -0.145 4.178 4.320 0.005 0.000 0.219 27 A C -0.370 177.117 177.584 -0.163 0.000 1.191 27 A CA 1.678 53.670 52.037 -0.075 0.000 0.638 27 A CB -2.131 16.823 19.000 -0.076 0.000 0.823 27 A HN 0.325 nan 8.150 nan 0.000 0.451 28 P HA -0.054 nan 4.420 nan 0.000 0.228 28 P C 0.255 177.158 177.300 -0.662 0.000 1.151 28 P CA 0.957 63.692 63.100 -0.609 0.000 0.770 28 P CB -0.078 31.016 31.700 -1.010 0.000 0.786 29 F N -3.005 116.945 119.950 0.000 0.000 2.834 29 F HA 0.337 4.868 4.527 0.006 0.000 0.332 29 F C 0.938 176.746 175.800 0.013 0.000 1.056 29 F CA -0.116 57.889 58.000 0.008 0.000 1.178 29 F CB 0.257 39.259 39.000 0.004 0.000 1.037 29 F HN -0.281 nan 8.300 nan 0.000 0.580 30 S N -0.124 115.660 115.700 0.139 0.000 2.567 30 S HA 0.372 4.845 4.470 0.005 0.000 0.270 30 S C -1.327 173.301 174.600 0.046 0.000 1.152 30 S CA -0.539 57.717 58.200 0.093 0.000 0.835 30 S CB 1.125 64.388 63.200 0.105 0.000 1.115 30 S HN 0.207 nan 8.310 nan 0.000 0.459 31 D N 1.855 122.276 120.400 0.035 0.000 2.479 31 D HA 0.213 4.857 4.640 0.005 0.000 0.218 31 D C 0.337 176.648 176.300 0.018 0.000 1.177 31 D CA -0.215 53.795 54.000 0.017 0.000 0.830 31 D CB -0.372 40.433 40.800 0.009 0.000 1.014 31 D HN 0.408 nan 8.370 nan 0.000 0.503 32 L N 0.816 122.057 121.223 0.031 0.000 2.485 32 L HA 0.103 4.446 4.340 0.005 0.000 0.275 32 L C 0.350 177.228 176.870 0.014 0.000 1.207 32 L CA -0.305 54.553 54.840 0.031 0.000 0.855 32 L CB 1.128 43.218 42.059 0.052 0.000 1.114 32 L HN -0.178 nan 8.230 nan 0.000 0.485 33 V N 4.760 124.678 119.914 0.007 0.000 2.385 33 V HA 0.204 4.327 4.120 0.005 0.000 0.269 33 V C -1.568 174.517 176.094 -0.015 0.000 1.043 33 V CA -1.377 60.916 62.300 -0.012 0.000 0.906 33 V CB 0.758 32.571 31.823 -0.016 0.000 0.995 33 V HN 0.661 nan 8.190 nan 0.000 0.467 34 P HA 0.230 nan 4.420 nan 0.000 0.272 34 P C -0.338 176.909 177.300 -0.089 0.000 1.223 34 P CA -0.443 62.624 63.100 -0.055 0.000 0.784 34 P CB 0.928 32.572 31.700 -0.095 0.000 0.923 35 E N 0.092 120.242 120.200 -0.084 0.000 2.354 35 E HA 0.336 4.690 4.350 0.005 0.000 0.269 35 E C -0.612 175.766 176.600 -0.370 0.000 1.036 35 E CA -0.611 55.674 56.400 -0.192 0.000 0.876 35 E CB 0.829 30.521 29.700 -0.013 0.000 1.009 35 E HN 0.145 nan 8.360 nan 0.000 0.416 36 V N 4.080 123.668 119.914 -0.544 0.000 2.531 36 V HA 0.350 4.473 4.120 0.005 0.000 0.301 36 V C -1.061 174.654 176.094 -0.633 0.000 1.034 36 V CA -0.761 61.266 62.300 -0.454 0.000 0.865 36 V CB 0.758 32.423 31.823 -0.263 0.000 0.995 36 V HN 0.509 nan 8.190 nan 0.000 0.424 37 F N 3.479 123.348 119.950 -0.134 0.000 2.449 37 F HA 0.620 5.150 4.527 0.006 0.000 0.342 37 F C 0.689 176.497 175.800 0.014 0.000 1.127 37 F CA -0.702 57.290 58.000 -0.014 0.000 0.975 37 F CB 1.463 40.517 39.000 0.089 0.000 1.146 37 F HN 0.263 nan 8.300 nan 0.000 0.444 38 R N 1.176 121.777 120.500 0.168 0.000 2.459 38 R HA 0.466 4.810 4.340 0.005 0.000 0.281 38 R C -0.014 176.348 176.300 0.102 0.000 1.050 38 R CA -0.590 55.607 56.100 0.162 0.000 1.055 38 R CB 1.711 32.106 30.300 0.158 0.000 1.045 38 R HN 0.633 nan 8.270 nan 0.000 0.495 39 S N 2.535 118.261 115.700 0.042 0.000 2.617 39 S HA 0.415 4.888 4.470 0.005 0.000 0.283 39 S C -2.162 172.288 174.600 -0.249 0.000 1.189 39 S CA -1.697 56.435 58.200 -0.113 0.000 1.036 39 S CB 0.872 63.917 63.200 -0.258 0.000 1.014 39 S HN 0.353 nan 8.310 nan 0.000 0.522 40 P HA 0.035 nan 4.420 nan 0.000 0.267 40 P C 1.070 178.268 177.300 -0.170 0.000 1.200 40 P CA -0.271 62.754 63.100 -0.126 0.000 0.772 40 P CB 0.412 32.125 31.700 0.022 0.000 0.855 41 V N -0.166 119.614 119.914 -0.224 0.000 3.380 41 V HA 0.042 4.165 4.120 0.005 0.000 0.268 41 V C 0.687 176.883 176.094 0.171 0.000 1.168 41 V CA 1.298 63.472 62.300 -0.211 0.000 1.156 41 V CB -1.182 30.531 31.823 -0.185 0.000 0.785 41 V HN 0.741 nan 8.190 nan 0.000 0.487 42 S N -2.285 113.503 115.700 0.147 0.000 2.656 42 S HA 0.501 4.974 4.470 0.005 0.000 0.273 42 S C -0.204 174.369 174.600 -0.046 0.000 1.168 42 S CA -0.101 58.099 58.200 0.001 0.000 0.817 42 S CB 1.012 64.048 63.200 -0.273 0.000 1.146 42 S HN 0.465 nan 8.310 nan 0.000 0.475 43 H N 0.241 119.175 119.070 -0.227 0.000 2.713 43 H HA -0.162 4.398 4.556 0.005 0.000 0.311 43 H C 0.085 175.332 175.328 -0.135 0.000 1.175 43 H CA 1.488 57.413 56.048 -0.204 0.000 1.143 43 H CB -2.253 27.455 29.762 -0.090 0.000 1.434 43 H HN 0.864 nan 8.280 nan 0.000 0.418 44 Y N -1.216 119.121 120.300 0.062 0.000 2.498 44 Y HA 0.331 4.884 4.550 0.005 0.000 0.259 44 Y C 1.193 177.113 175.900 0.033 0.000 1.086 44 Y CA -0.384 57.734 58.100 0.031 0.000 1.287 44 Y CB 0.388 38.845 38.460 -0.006 0.000 1.146 44 Y HN 0.012 nan 8.280 nan 0.000 0.523 45 R N 1.436 121.888 120.500 -0.079 0.000 2.229 45 R HA 0.274 4.617 4.340 0.005 0.000 0.328 45 R C 0.261 176.592 176.300 0.051 0.000 1.009 45 R CA -0.313 55.839 56.100 0.087 0.000 0.864 45 R CB 0.641 30.993 30.300 0.086 0.000 1.085 45 R HN 0.195 nan 8.270 nan 0.000 0.453 46 M N 3.959 123.595 119.600 0.061 0.000 2.428 46 M HA 0.108 4.591 4.480 0.005 0.000 0.239 46 M C -0.031 176.297 176.300 0.047 0.000 1.121 46 M CA 0.703 56.028 55.300 0.042 0.000 1.019 46 M CB -0.264 32.349 32.600 0.020 0.000 1.485 46 M HN 0.483 nan 8.290 nan 0.000 0.484 47 R N -0.328 120.201 120.500 0.050 0.000 2.651 47 R HA 0.861 5.205 4.340 0.005 0.000 0.278 47 R C -1.464 174.854 176.300 0.029 0.000 1.010 47 R CA -0.759 55.371 56.100 0.050 0.000 0.896 47 R CB 1.694 32.004 30.300 0.017 0.000 1.211 47 R HN -0.087 nan 8.270 nan 0.000 0.456 48 A N 1.962 124.778 122.820 -0.006 0.000 2.547 48 A HA 0.543 4.866 4.320 0.005 0.000 0.297 48 A C -1.407 175.990 177.584 -0.311 0.000 1.056 48 A CA -0.904 50.991 52.037 -0.236 0.000 0.688 48 A CB 1.897 20.685 19.000 -0.354 0.000 1.282 48 A HN 0.821 nan 8.150 nan 0.000 0.400 49 E N 0.395 120.271 120.200 -0.540 0.000 2.212 49 E HA 0.696 5.049 4.350 0.005 0.000 0.268 49 E C -1.814 174.370 176.600 -0.693 0.000 0.902 49 E CA -0.356 55.809 56.400 -0.392 0.000 0.779 49 E CB 2.181 31.772 29.700 -0.182 0.000 1.172 49 E HN 0.443 nan 8.360 nan 0.000 0.409 50 F N 0.814 120.785 119.950 0.036 0.000 2.557 50 F HA 0.375 4.905 4.527 0.006 0.000 0.316 50 F C 0.201 176.040 175.800 0.065 0.000 1.141 50 F CA -1.089 56.937 58.000 0.043 0.000 0.922 50 F CB 1.610 40.679 39.000 0.116 0.000 1.194 50 F HN 0.215 nan 8.300 nan 0.000 0.443 51 R N 2.219 122.881 120.500 0.269 0.000 2.734 51 R HA 0.406 4.750 4.340 0.005 0.000 0.266 51 R C -0.942 175.459 176.300 0.169 0.000 1.044 51 R CA 0.093 56.337 56.100 0.241 0.000 1.128 51 R CB 0.241 30.767 30.300 0.377 0.000 1.010 51 R HN 0.496 nan 8.270 nan 0.000 0.461 52 I N 3.454 124.073 120.570 0.083 0.000 2.404 52 I HA 0.254 4.427 4.170 0.005 0.000 0.293 52 I C -0.512 175.563 176.117 -0.070 0.000 0.992 52 I CA -0.664 60.585 61.300 -0.086 0.000 1.149 52 I CB 1.360 39.205 38.000 -0.258 0.000 1.315 52 I HN 0.650 nan 8.210 nan 0.000 0.446 53 W N 6.449 127.480 121.300 -0.448 0.000 2.529 53 W HA 0.383 5.046 4.660 0.005 0.000 0.321 53 W C -0.941 175.138 176.519 -0.734 0.000 1.047 53 W CA -0.424 56.629 57.345 -0.486 0.000 1.216 53 W CB 1.280 30.473 29.460 -0.445 0.000 1.357 53 W HN 0.505 nan 8.180 nan 0.000 0.489 54 H N 4.287 122.758 119.070 -0.998 0.000 2.519 54 H HA 0.091 4.650 4.556 0.005 0.000 0.316 54 H C -0.733 174.232 175.328 -0.605 0.000 1.065 54 H CA -0.135 55.515 56.048 -0.662 0.000 1.264 54 H CB 1.805 31.280 29.762 -0.479 0.000 1.413 54 H HN 0.288 nan 8.280 nan 0.000 0.465 55 D N 2.887 123.196 120.400 -0.152 0.000 2.634 55 D HA 0.226 4.869 4.640 0.005 0.000 0.318 55 D C 1.194 177.531 176.300 0.061 0.000 1.226 55 D CA 0.307 54.340 54.000 0.055 0.000 0.899 55 D CB -0.119 40.827 40.800 0.244 0.000 1.025 55 D HN 0.964 nan 8.370 nan 0.000 0.501 56 G N 3.323 112.137 108.800 0.023 0.000 2.574 56 G HA2 -0.394 3.569 3.960 0.005 0.000 0.301 56 G HA3 -0.394 3.569 3.960 0.005 0.000 0.301 56 G C 0.773 175.693 174.900 0.034 0.000 1.166 56 G CA 0.725 45.841 45.100 0.027 0.000 0.971 56 G HN 0.514 nan 8.290 nan 0.000 0.542 57 D N 0.903 121.330 120.400 0.044 0.000 2.367 57 D HA 0.281 4.924 4.640 0.005 0.000 0.207 57 D C 0.610 176.943 176.300 0.056 0.000 1.034 57 D CA 0.684 54.713 54.000 0.049 0.000 0.861 57 D CB 0.018 40.841 40.800 0.039 0.000 0.943 57 D HN 0.399 nan 8.370 nan 0.000 0.515 58 D N 0.704 121.143 120.400 0.065 0.000 2.304 58 D HA 0.334 4.977 4.640 0.005 0.000 0.250 58 D C -0.055 176.256 176.300 0.019 0.000 1.107 58 D CA -0.389 53.661 54.000 0.083 0.000 0.885 58 D CB 0.729 41.619 40.800 0.150 0.000 1.192 58 D HN 0.231 nan 8.370 nan 0.000 0.436 59 L N 1.393 122.598 121.223 -0.030 0.000 2.376 59 L HA 0.829 5.173 4.340 0.005 0.000 0.258 59 L C -1.743 175.045 176.870 -0.137 0.000 1.013 59 L CA -1.067 53.615 54.840 -0.262 0.000 0.822 59 L CB 2.042 43.873 42.059 -0.380 0.000 1.388 59 L HN 0.447 nan 8.230 nan 0.000 0.413 60 Y N -1.671 118.535 120.300 -0.156 0.000 2.604 60 Y HA 0.529 5.083 4.550 0.005 0.000 0.331 60 Y C -1.034 174.760 175.900 -0.176 0.000 1.158 60 Y CA -1.261 56.744 58.100 -0.160 0.000 1.056 60 Y CB 0.291 38.724 38.460 -0.046 0.000 1.330 60 Y HN 0.701 nan 8.280 nan 0.000 0.457 61 H N 3.176 122.289 119.070 0.072 0.000 2.897 61 H HA 0.533 5.092 4.556 0.005 0.000 0.347 61 H C 0.156 175.511 175.328 0.046 0.000 1.068 61 H CA 0.745 56.763 56.048 -0.051 0.000 1.426 61 H CB 0.680 30.178 29.762 -0.440 0.000 1.410 61 H HN 0.763 nan 8.280 nan 0.000 0.597 62 I N 1.431 122.089 120.570 0.146 0.000 2.647 62 I HA 0.504 4.677 4.170 0.005 0.000 0.295 62 I C -0.339 175.706 176.117 -0.121 0.000 1.078 62 I CA -1.251 60.036 61.300 -0.022 0.000 1.048 62 I CB 1.901 39.796 38.000 -0.175 0.000 1.239 62 I HN 0.570 nan 8.210 nan 0.000 0.421 63 I N 0.676 121.144 120.570 -0.171 0.000 3.474 63 I HA 0.674 4.847 4.170 0.005 0.000 0.294 63 I C -1.421 174.382 176.117 -0.523 0.000 1.185 63 I CA -0.747 60.431 61.300 -0.203 0.000 1.003 63 I CB 1.712 39.752 38.000 0.066 0.000 1.327 63 I HN 0.481 nan 8.210 nan 0.000 0.541 64 F N 0.213 120.210 119.950 0.079 0.000 2.540 64 F HA 0.334 4.865 4.527 0.005 0.000 0.317 64 F C 0.095 175.922 175.800 0.045 0.000 1.104 64 F CA -0.699 57.330 58.000 0.048 0.000 0.913 64 F CB 1.321 40.347 39.000 0.042 0.000 1.170 64 F HN 0.482 nan 8.300 nan 0.000 0.450 65 D N 2.993 123.511 120.400 0.196 0.000 2.417 65 D HA -0.019 4.624 4.640 0.005 0.000 0.250 65 D C 0.980 177.349 176.300 0.115 0.000 1.166 65 D CA 0.381 54.452 54.000 0.118 0.000 0.881 65 D CB 1.063 41.906 40.800 0.072 0.000 1.164 65 D HN 0.751 nan 8.370 nan 0.000 0.467 66 Q N 2.033 121.881 119.800 0.081 0.000 2.084 66 Q HA -0.339 4.004 4.340 0.005 0.000 0.215 66 Q C 1.680 177.710 176.000 0.051 0.000 1.020 66 Q CA 2.442 58.279 55.803 0.057 0.000 0.887 66 Q CB 0.033 28.773 28.738 0.003 0.000 0.975 66 Q HN 0.542 nan 8.270 nan 0.000 0.413 67 Q N -0.936 118.889 119.800 0.041 0.000 2.200 67 Q HA -0.064 4.280 4.340 0.005 0.000 0.197 67 Q C 1.809 177.829 176.000 0.033 0.000 0.953 67 Q CA 1.980 57.805 55.803 0.035 0.000 0.851 67 Q CB -0.087 28.669 28.738 0.031 0.000 0.938 67 Q HN 0.430 nan 8.270 nan 0.000 0.488 68 T N -2.529 112.048 114.554 0.039 0.000 3.051 68 T HA 0.176 4.529 4.350 0.005 0.000 0.255 68 T C 0.366 175.094 174.700 0.048 0.000 1.085 68 T CA 0.425 62.546 62.100 0.036 0.000 1.109 68 T CB 0.149 69.036 68.868 0.031 0.000 0.921 68 T HN 0.228 nan 8.240 nan 0.000 0.488 69 K N 1.344 121.788 120.400 0.073 0.000 3.407 69 K HA -0.145 4.178 4.320 0.005 0.000 0.312 69 K C 0.423 177.132 176.600 0.181 0.000 1.302 69 K CA 1.063 57.413 56.287 0.105 0.000 0.931 69 K CB -2.927 29.587 32.500 0.023 0.000 1.257 69 K HN 0.862 nan 8.250 nan 0.000 0.454 70 S N 0.794 116.574 115.700 0.134 0.000 2.592 70 S HA 0.407 4.880 4.470 0.005 0.000 0.271 70 S C 0.616 175.281 174.600 0.107 0.000 1.326 70 S CA -0.603 57.658 58.200 0.103 0.000 1.024 70 S CB 1.588 64.805 63.200 0.030 0.000 0.921 70 S HN 0.361 nan 8.310 nan 0.000 0.527 71 R N 1.300 121.795 120.500 -0.007 0.000 2.539 71 R HA 0.552 4.896 4.340 0.005 0.000 0.275 71 R C -0.750 175.441 176.300 -0.182 0.000 1.077 71 R CA -0.495 55.476 56.100 -0.215 0.000 1.097 71 R CB 0.067 30.138 30.300 -0.381 0.000 1.018 71 R HN 0.711 nan 8.270 nan 0.000 0.483 72 I N 2.244 122.689 120.570 -0.208 0.000 2.466 72 I HA 0.340 4.513 4.170 0.005 0.000 0.289 72 I C 0.074 176.126 176.117 -0.108 0.000 1.026 72 I CA -1.093 60.136 61.300 -0.119 0.000 1.078 72 I CB 1.939 39.906 38.000 -0.055 0.000 1.249 72 I HN 0.666 nan 8.210 nan 0.000 0.429 73 R N 5.408 125.837 120.500 -0.119 0.000 2.438 73 R HA 0.560 4.904 4.340 0.005 0.000 0.287 73 R C -1.517 174.711 176.300 -0.120 0.000 1.077 73 R CA -0.165 55.842 56.100 -0.157 0.000 1.034 73 R CB 1.159 31.155 30.300 -0.506 0.000 0.993 73 R HN 0.489 nan 8.270 nan 0.000 0.459 74 V N 5.098 124.966 119.914 -0.077 0.000 2.447 74 V HA 0.134 4.257 4.120 0.005 0.000 0.292 74 V C -0.252 175.789 176.094 -0.088 0.000 1.021 74 V CA -0.498 61.764 62.300 -0.064 0.000 0.850 74 V CB 1.634 33.418 31.823 -0.066 0.000 1.005 74 V HN 0.950 nan 8.190 nan 0.000 0.426 75 D N 1.915 122.268 120.400 -0.078 0.000 2.277 75 D HA 0.088 4.732 4.640 0.005 0.000 0.209 75 D C 0.828 177.081 176.300 -0.078 0.000 0.970 75 D CA 0.773 54.735 54.000 -0.064 0.000 0.874 75 D CB 1.010 41.774 40.800 -0.060 0.000 0.982 75 D HN 0.640 nan 8.370 nan 0.000 0.504 76 S N -0.776 114.888 115.700 -0.060 0.000 2.704 76 S HA 0.613 5.086 4.470 0.005 0.000 0.296 76 S C -0.926 173.707 174.600 0.055 0.000 1.138 76 S CA -0.811 57.363 58.200 -0.042 0.000 0.875 76 S CB 2.274 65.461 63.200 -0.022 0.000 1.151 76 S HN 0.017 nan 8.310 nan 0.000 0.500 77 F N 1.480 121.345 119.950 -0.143 0.000 2.946 77 F HA 0.456 4.987 4.527 0.005 0.000 0.375 77 F C -2.763 172.972 175.800 -0.108 0.000 1.320 77 F CA -1.881 56.068 58.000 -0.085 0.000 1.181 77 F CB 1.565 40.578 39.000 0.021 0.000 2.051 77 F HN 0.341 nan 8.300 nan 0.000 0.622 78 P HA -0.106 nan 4.420 nan 0.000 0.226 78 P C 1.358 178.245 177.300 -0.688 0.000 1.146 78 P CA 1.385 64.200 63.100 -0.476 0.000 0.773 78 P CB 0.195 31.631 31.700 -0.441 0.000 0.772 79 A N -0.348 122.019 122.820 -0.755 0.000 1.968 79 A HA 0.212 4.535 4.320 0.005 0.000 0.217 79 A C 1.416 178.563 177.584 -0.728 0.000 1.169 79 A CA 0.879 52.382 52.037 -0.890 0.000 0.638 79 A CB -1.093 17.449 19.000 -0.763 0.000 0.812 79 A HN 0.265 nan 8.150 nan 0.000 0.446 80 A N 0.577 123.236 122.820 -0.268 0.000 2.371 80 A HA 0.515 4.839 4.320 0.005 0.000 0.257 80 A C 0.961 178.577 177.584 0.053 0.000 1.089 80 A CA 0.210 52.256 52.037 0.015 0.000 0.794 80 A CB -0.152 19.021 19.000 0.287 0.000 1.029 80 A HN 1.154 nan 8.150 nan 0.000 0.488 81 S N 1.122 116.855 115.700 0.055 0.000 2.553 81 S HA -0.041 4.433 4.470 0.005 0.000 0.271 81 S C 0.661 175.292 174.600 0.051 0.000 1.362 81 S CA 0.886 59.128 58.200 0.070 0.000 1.010 81 S CB 0.074 63.291 63.200 0.028 0.000 0.865 81 S HN 0.702 nan 8.310 nan 0.000 0.543 82 E N 0.009 120.146 120.200 -0.105 0.000 2.153 82 E HA -0.108 4.245 4.350 0.005 0.000 0.194 82 E C 1.776 178.320 176.600 -0.094 0.000 0.988 82 E CA 0.979 57.247 56.400 -0.220 0.000 0.811 82 E CB -0.254 29.251 29.700 -0.326 0.000 0.746 82 E HN 0.563 nan 8.360 nan 0.000 0.466 83 L N 0.895 122.088 121.223 -0.050 0.000 2.109 83 L HA -0.073 4.270 4.340 0.005 0.000 0.207 83 L C 1.919 178.786 176.870 -0.006 0.000 1.086 83 L CA 1.380 56.210 54.840 -0.017 0.000 0.760 83 L CB -0.183 41.879 42.059 0.005 0.000 0.910 83 L HN 0.139 nan 8.230 nan 0.000 0.437 84 I N -0.328 120.235 120.570 -0.013 0.000 2.264 84 I HA -0.314 3.859 4.170 0.005 0.000 0.248 84 I C 2.141 178.145 176.117 -0.189 0.000 1.111 84 I CA 1.142 62.385 61.300 -0.096 0.000 1.382 84 I CB -0.474 37.487 38.000 -0.065 0.000 1.060 84 I HN 0.420 nan 8.210 nan 0.000 0.418 85 N N 0.433 119.079 118.700 -0.090 0.000 2.106 85 N HA -0.229 4.514 4.740 0.005 0.000 0.188 85 N C 1.867 177.326 175.510 -0.085 0.000 1.029 85 N CA 1.224 54.221 53.050 -0.089 0.000 0.848 85 N CB -0.206 38.277 38.487 -0.007 0.000 1.007 85 N HN 0.474 nan 8.380 nan 0.000 0.423 86 Q N 0.871 120.640 119.800 -0.052 0.000 2.050 86 Q HA -0.071 4.273 4.340 0.005 0.000 0.202 86 Q C 2.176 178.177 176.000 0.001 0.000 0.980 86 Q CA 1.013 56.802 55.803 -0.024 0.000 0.840 86 Q CB -0.006 28.722 28.738 -0.017 0.000 0.898 86 Q HN 0.332 nan 8.270 nan 0.000 0.424 87 L N -0.106 121.127 121.223 0.016 0.000 2.201 87 L HA -0.173 4.170 4.340 0.005 0.000 0.212 87 L C 2.517 179.486 176.870 0.165 0.000 1.105 87 L CA 0.674 55.591 54.840 0.128 0.000 0.775 87 L CB -0.255 41.966 42.059 0.271 0.000 0.913 87 L HN 0.346 nan 8.230 nan 0.000 0.440 88 M N -0.966 118.586 119.600 -0.080 0.000 2.117 88 M HA -0.186 4.298 4.480 0.005 0.000 0.262 88 M C 2.284 178.662 176.300 0.131 0.000 1.065 88 M CA 1.904 57.156 55.300 -0.080 0.000 1.114 88 M CB -0.466 31.840 32.600 -0.490 0.000 1.361 88 M HN 0.208 nan 8.290 nan 0.000 0.408 89 T N 0.561 115.140 114.554 0.041 0.000 2.737 89 T HA -0.051 4.302 4.350 0.005 0.000 0.265 89 T C 1.857 176.595 174.700 0.064 0.000 1.038 89 T CA 1.445 63.574 62.100 0.049 0.000 1.144 89 T CB -0.324 68.552 68.868 0.014 0.000 0.866 89 T HN 0.479 nan 8.240 nan 0.000 0.434 90 A N 1.925 124.785 122.820 0.067 0.000 1.908 90 A HA -0.111 4.212 4.320 0.005 0.000 0.218 90 A C 2.285 179.915 177.584 0.076 0.000 1.181 90 A CA 1.504 53.577 52.037 0.062 0.000 0.627 90 A CB -0.580 18.455 19.000 0.059 0.000 0.818 90 A HN 0.301 nan 8.150 nan 0.000 0.445 91 M N -0.737 118.940 119.600 0.128 0.000 2.175 91 M HA 0.032 4.516 4.480 0.005 0.000 0.264 91 M C 2.108 178.449 176.300 0.069 0.000 1.063 91 M CA 1.134 56.507 55.300 0.120 0.000 1.119 91 M CB -1.165 31.562 32.600 0.213 0.000 1.377 91 M HN 0.414 nan 8.290 nan 0.000 0.415 92 I N -0.106 120.503 120.570 0.065 0.000 2.439 92 I HA -0.188 3.985 4.170 0.005 0.000 0.251 92 I C 2.498 178.627 176.117 0.020 0.000 1.139 92 I CA 0.695 61.998 61.300 0.006 0.000 1.438 92 I CB -0.377 37.616 38.000 -0.012 0.000 1.085 92 I HN 0.179 nan 8.210 nan 0.000 0.427 93 A N 0.839 123.678 122.820 0.032 0.000 1.865 93 A HA -0.173 4.150 4.320 0.005 0.000 0.217 93 A C 2.350 179.946 177.584 0.021 0.000 1.191 93 A CA 2.036 54.088 52.037 0.024 0.000 0.623 93 A CB -1.443 17.571 19.000 0.023 0.000 0.826 93 A HN 0.439 nan 8.150 nan 0.000 0.444 94 G N -1.831 106.983 108.800 0.023 0.000 2.744 94 G HA2 0.176 4.139 3.960 0.005 0.000 0.211 94 G HA3 0.176 4.139 3.960 0.005 0.000 0.211 94 G C 1.072 175.984 174.900 0.019 0.000 1.143 94 G CA 1.087 46.196 45.100 0.014 0.000 0.788 94 G HN 0.352 nan 8.290 nan 0.000 0.534 95 V N -0.848 119.084 119.914 0.031 0.000 3.570 95 V HA 0.180 4.304 4.120 0.005 0.000 0.257 95 V C 2.434 178.560 176.094 0.053 0.000 1.272 95 V CA 0.136 62.467 62.300 0.051 0.000 1.079 95 V CB 0.196 32.054 31.823 0.059 0.000 0.829 95 V HN 0.286 nan 8.190 nan 0.000 0.454 96 R N 2.257 122.778 120.500 0.035 0.000 2.119 96 R HA -0.208 4.135 4.340 0.005 0.000 0.246 96 R C 1.019 177.346 176.300 0.045 0.000 1.146 96 R CA 2.265 58.386 56.100 0.035 0.000 0.962 96 R CB 0.067 30.383 30.300 0.027 0.000 0.863 96 R HN 0.767 nan 8.270 nan 0.000 0.442 97 N N -1.564 117.159 118.700 0.037 0.000 2.377 97 N HA 0.002 4.745 4.740 0.005 0.000 0.259 97 N C -1.009 174.517 175.510 0.027 0.000 1.332 97 N CA -0.344 52.725 53.050 0.032 0.000 0.877 97 N CB 0.229 38.728 38.487 0.022 0.000 1.299 97 N HN -0.049 nan 8.380 nan 0.000 0.501 98 N N 1.442 120.164 118.700 0.038 0.000 2.976 98 N HA 0.317 5.060 4.740 0.005 0.000 0.255 98 N C -1.880 173.667 175.510 0.062 0.000 1.312 98 N CA -1.806 51.264 53.050 0.032 0.000 0.897 98 N CB 1.178 39.675 38.487 0.016 0.000 1.184 98 N HN -0.063 nan 8.380 nan 0.000 0.497 99 P HA -0.204 nan 4.420 nan 0.000 0.218 99 P C 1.559 178.938 177.300 0.131 0.000 1.147 99 P CA 1.138 64.284 63.100 0.078 0.000 0.827 99 P CB 0.260 31.971 31.700 0.018 0.000 0.778 100 V N -4.001 115.981 119.914 0.113 0.000 2.548 100 V HA -0.154 3.969 4.120 0.005 0.000 0.249 100 V C 2.086 178.355 176.094 0.291 0.000 1.055 100 V CA 1.506 63.905 62.300 0.166 0.000 1.065 100 V CB -1.613 30.276 31.823 0.111 0.000 0.681 100 V HN 0.034 nan 8.190 nan 0.000 0.462 101 L N -0.274 121.098 121.223 0.249 0.000 2.179 101 L HA 0.060 4.404 4.340 0.005 0.000 0.208 101 L C 2.977 180.115 176.870 0.448 0.000 1.096 101 L CA 1.627 56.689 54.840 0.371 0.000 0.779 101 L CB -0.610 41.553 42.059 0.173 0.000 0.922 101 L HN 0.308 nan 8.230 nan 0.000 0.443 102 R N 0.027 120.714 120.500 0.311 0.000 2.100 102 R HA -0.102 4.242 4.340 0.005 0.000 0.220 102 R C 0.535 177.033 176.300 0.330 0.000 1.091 102 R CA 0.444 56.712 56.100 0.281 0.000 0.986 102 R CB -0.085 30.336 30.300 0.203 0.000 0.888 102 R HN 0.230 nan 8.270 nan 0.000 0.444 103 H N 2.177 121.371 119.070 0.207 0.000 2.899 103 H HA 0.090 4.650 4.556 0.005 0.000 0.303 103 H C -0.080 175.371 175.328 0.204 0.000 1.042 103 H CA 0.460 56.571 56.048 0.104 0.000 1.479 103 H CB 0.492 30.286 29.762 0.055 0.000 1.493 103 H HN 0.028 nan 8.280 nan 0.000 0.534 104 K N 2.966 123.156 120.400 -0.350 0.000 3.341 104 K HA -0.198 4.125 4.320 0.005 0.000 0.305 104 K C -0.303 176.373 176.600 0.126 0.000 1.270 104 K CA 0.389 56.591 56.287 -0.143 0.000 0.897 104 K CB -1.732 30.691 32.500 -0.127 0.000 1.264 104 K HN 0.664 nan 8.250 nan 0.000 0.468 105 L N 2.136 123.417 121.223 0.096 0.000 2.433 105 L HA 0.120 4.463 4.340 0.005 0.000 0.284 105 L C 1.319 178.147 176.870 -0.070 0.000 1.120 105 L CA 0.075 54.755 54.840 -0.268 0.000 0.879 105 L CB -0.125 41.806 42.059 -0.214 0.000 1.232 105 L HN 0.238 nan 8.230 nan 0.000 0.454 106 F N 3.176 122.949 119.950 -0.295 0.000 2.653 106 F HA 0.261 4.791 4.527 0.005 0.000 0.288 106 F C 0.435 176.177 175.800 -0.096 0.000 1.121 106 F CA -0.440 57.467 58.000 -0.154 0.000 1.384 106 F CB 0.183 39.050 39.000 -0.223 0.000 1.115 106 F HN 0.471 nan 8.300 nan 0.000 0.599 107 Q N 0.924 120.169 119.800 -0.923 0.000 2.511 107 Q HA 0.603 4.946 4.340 0.005 0.000 0.289 107 Q C -1.818 173.933 176.000 -0.416 0.000 1.021 107 Q CA -0.992 54.516 55.803 -0.492 0.000 0.785 107 Q CB 2.655 31.178 28.738 -0.360 0.000 1.472 107 Q HN 0.357 nan 8.270 nan 0.000 0.411 108 I N 1.680 122.164 120.570 -0.144 0.000 2.499 108 I HA 0.382 4.555 4.170 0.005 0.000 0.288 108 I C -1.380 174.689 176.117 -0.080 0.000 1.048 108 I CA -0.912 60.303 61.300 -0.142 0.000 1.062 108 I CB 2.184 40.160 38.000 -0.039 0.000 1.238 108 I HN 0.565 nan 8.210 nan 0.000 0.426 109 D N 5.597 125.859 120.400 -0.230 0.000 2.217 109 D HA 0.419 5.062 4.640 0.005 0.000 0.243 109 D C -1.177 174.964 176.300 -0.266 0.000 1.054 109 D CA 0.001 53.914 54.000 -0.145 0.000 0.838 109 D CB 1.415 42.148 40.800 -0.112 0.000 1.162 109 D HN 0.225 nan 8.370 nan 0.000 0.472 110 Y N 1.085 121.388 120.300 0.005 0.000 2.393 110 Y HA 0.513 5.067 4.550 0.006 0.000 0.341 110 Y C -0.272 175.630 175.900 0.004 0.000 0.988 110 Y CA -1.244 56.872 58.100 0.026 0.000 1.078 110 Y CB 1.784 40.284 38.460 0.066 0.000 1.203 110 Y HN 0.166 nan 8.280 nan 0.000 0.453 111 L N 2.612 123.920 121.223 0.141 0.000 2.410 111 L HA 0.773 5.116 4.340 0.005 0.000 0.270 111 L C -0.806 176.116 176.870 0.086 0.000 0.983 111 L CA -0.090 54.799 54.840 0.081 0.000 0.822 111 L CB 2.173 44.254 42.059 0.037 0.000 1.285 111 L HN 0.677 nan 8.230 nan 0.000 0.409 112 T N 2.267 116.861 114.554 0.067 0.000 2.894 112 T HA 0.819 5.173 4.350 0.005 0.000 0.309 112 T C -1.136 173.588 174.700 0.041 0.000 1.208 112 T CA -0.182 61.955 62.100 0.062 0.000 1.016 112 T CB 1.701 70.611 68.868 0.070 0.000 1.192 112 T HN 0.830 nan 8.240 nan 0.000 0.491 113 T N 0.917 115.494 114.554 0.039 0.000 2.906 113 T HA 0.518 4.872 4.350 0.005 0.000 0.295 113 T C 0.910 175.627 174.700 0.028 0.000 1.061 113 T CA -0.829 61.290 62.100 0.032 0.000 1.000 113 T CB 1.121 70.015 68.868 0.043 0.000 1.103 113 T HN 0.192 nan 8.240 nan 0.000 0.486 114 L N 2.176 123.414 121.223 0.025 0.000 2.043 114 L HA -0.093 4.250 4.340 0.005 0.000 0.212 114 L C 2.903 179.787 176.870 0.023 0.000 1.075 114 L CA 2.603 57.456 54.840 0.022 0.000 0.752 114 L CB -1.491 40.582 42.059 0.023 0.000 0.891 114 L HN 1.026 nan 8.230 nan 0.000 0.432 115 S N -1.416 114.303 115.700 0.031 0.000 2.584 115 S HA -0.151 4.322 4.470 0.005 0.000 0.240 115 S C 1.144 175.761 174.600 0.028 0.000 0.975 115 S CA 0.832 59.052 58.200 0.032 0.000 0.949 115 S CB -0.782 62.444 63.200 0.044 0.000 0.761 115 S HN 0.611 nan 8.310 nan 0.000 0.536 116 N N -0.266 118.449 118.700 0.026 0.000 2.937 116 N HA -0.153 4.590 4.740 0.005 0.000 0.248 116 N C -0.557 174.968 175.510 0.026 0.000 1.069 116 N CA 0.721 53.783 53.050 0.020 0.000 0.822 116 N CB -1.282 37.212 38.487 0.011 0.000 1.122 116 N HN 0.708 nan 8.380 nan 0.000 0.554 117 Q N -0.161 119.662 119.800 0.038 0.000 2.193 117 Q HA 0.825 5.168 4.340 0.005 0.000 0.246 117 Q C -0.602 175.432 176.000 0.057 0.000 0.959 117 Q CA -0.145 55.687 55.803 0.048 0.000 0.904 117 Q CB 1.787 30.565 28.738 0.065 0.000 1.238 117 Q HN 0.301 nan 8.270 nan 0.000 0.469 118 A N 0.739 123.599 122.820 0.067 0.000 2.515 118 A HA 0.717 5.040 4.320 0.005 0.000 0.298 118 A C -1.522 176.115 177.584 0.089 0.000 1.059 118 A CA -0.530 51.554 52.037 0.077 0.000 0.698 118 A CB 1.659 20.707 19.000 0.080 0.000 1.289 118 A HN 0.410 nan 8.150 nan 0.000 0.404 119 V N 1.887 121.844 119.914 0.071 0.000 2.443 119 V HA 0.471 4.594 4.120 0.005 0.000 0.293 119 V C -0.718 175.377 176.094 0.002 0.000 1.021 119 V CA -0.484 61.845 62.300 0.048 0.000 0.848 119 V CB 1.627 33.460 31.823 0.017 0.000 0.998 119 V HN 0.713 nan 8.190 nan 0.000 0.424 120 V N 3.903 123.799 119.914 -0.030 0.000 2.384 120 V HA 0.507 4.630 4.120 0.005 0.000 0.287 120 V C 0.133 176.155 176.094 -0.119 0.000 1.020 120 V CA -0.327 61.881 62.300 -0.154 0.000 0.850 120 V CB 1.803 33.526 31.823 -0.167 0.000 0.987 120 V HN 0.878 nan 8.190 nan 0.000 0.436 121 S N 6.273 121.869 115.700 -0.173 0.000 2.433 121 S HA 0.737 5.210 4.470 0.005 0.000 0.310 121 S C -0.575 173.929 174.600 -0.160 0.000 1.097 121 S CA -0.572 57.564 58.200 -0.108 0.000 1.103 121 S CB 1.117 64.262 63.200 -0.092 0.000 0.992 121 S HN 0.477 nan 8.310 nan 0.000 0.469 122 L N 3.859 125.037 121.223 -0.075 0.000 2.272 122 L HA 0.530 4.873 4.340 0.005 0.000 0.289 122 L C -0.395 176.323 176.870 -0.253 0.000 1.032 122 L CA -0.229 54.513 54.840 -0.162 0.000 0.810 122 L CB 0.380 42.477 42.059 0.063 0.000 1.205 122 L HN 0.450 nan 8.230 nan 0.000 0.422 123 L N 3.624 124.525 121.223 -0.538 0.000 2.317 123 L HA 0.604 4.947 4.340 0.005 0.000 0.281 123 L C -1.047 175.418 176.870 -0.675 0.000 1.024 123 L CA -0.777 53.746 54.840 -0.527 0.000 0.810 123 L CB 1.267 42.901 42.059 -0.709 0.000 1.240 123 L HN 0.443 nan 8.230 nan 0.000 0.427 124 Y N -0.670 119.610 120.300 -0.033 0.000 2.512 124 Y HA 0.310 4.863 4.550 0.005 0.000 0.348 124 Y C -0.093 175.859 175.900 0.086 0.000 0.990 124 Y CA -0.697 57.436 58.100 0.054 0.000 1.033 124 Y CB 1.712 40.111 38.460 -0.101 0.000 1.259 124 Y HN 0.464 nan 8.280 nan 0.000 0.461 125 H N 1.876 121.113 119.070 0.278 0.000 2.595 125 H HA 0.298 4.857 4.556 0.005 0.000 0.264 125 H C -0.614 174.718 175.328 0.006 0.000 1.503 125 H CA -0.549 55.504 56.048 0.008 0.000 1.142 125 H CB 0.085 29.748 29.762 -0.164 0.000 1.554 125 H HN 0.453 nan 8.280 nan 0.000 0.501 126 K N -0.482 119.992 120.400 0.122 0.000 2.625 126 K HA 0.323 4.647 4.320 0.005 0.000 0.284 126 K C -1.461 175.107 176.600 -0.052 0.000 0.984 126 K CA -1.251 55.053 56.287 0.028 0.000 0.865 126 K CB 1.276 33.789 32.500 0.023 0.000 1.468 126 K HN -0.192 nan 8.250 nan 0.000 0.407 127 K N 1.792 122.155 120.400 -0.062 0.000 2.326 127 K HA 0.341 4.665 4.320 0.005 0.000 0.275 127 K C -0.403 176.089 176.600 -0.179 0.000 1.018 127 K CA -0.269 55.960 56.287 -0.097 0.000 0.962 127 K CB 0.226 32.695 32.500 -0.052 0.000 0.953 127 K HN 0.556 nan 8.250 nan 0.000 0.475 128 L N 2.878 123.959 121.223 -0.235 0.000 2.325 128 L HA 0.447 4.790 4.340 0.005 0.000 0.278 128 L C 0.026 176.838 176.870 -0.097 0.000 1.023 128 L CA -0.811 53.834 54.840 -0.325 0.000 0.811 128 L CB 1.735 43.399 42.059 -0.658 0.000 1.249 128 L HN 0.755 nan 8.230 nan 0.000 0.431 129 D N -0.996 119.426 120.400 0.037 0.000 2.652 129 D HA 0.158 4.801 4.640 0.005 0.000 0.285 129 D C 0.043 176.432 176.300 0.149 0.000 1.173 129 D CA -0.621 53.426 54.000 0.078 0.000 0.981 129 D CB 0.713 41.538 40.800 0.042 0.000 1.440 129 D HN 0.291 nan 8.370 nan 0.000 0.485 130 D N -0.322 120.133 120.400 0.091 0.000 2.221 130 D HA -0.181 4.462 4.640 0.005 0.000 0.204 130 D C 1.291 177.626 176.300 0.058 0.000 0.982 130 D CA 1.078 55.121 54.000 0.072 0.000 0.857 130 D CB 0.271 41.094 40.800 0.039 0.000 0.934 130 D HN 0.622 nan 8.370 nan 0.000 0.475 131 E N -0.199 120.039 120.200 0.064 0.000 2.047 131 E HA -0.168 4.185 4.350 0.005 0.000 0.191 131 E C 2.053 178.678 176.600 0.042 0.000 0.987 131 E CA 0.670 57.094 56.400 0.040 0.000 0.799 131 E CB -0.151 29.574 29.700 0.042 0.000 0.752 131 E HN 0.304 nan 8.360 nan 0.000 0.449 132 W N 1.982 123.246 121.300 -0.059 0.000 2.338 132 W HA -0.182 4.481 4.660 0.005 0.000 0.304 132 W C 2.457 178.943 176.519 -0.055 0.000 1.212 132 W CA 2.086 59.383 57.345 -0.081 0.000 1.264 132 W CB -0.194 29.175 29.460 -0.151 0.000 1.142 132 W HN -0.041 nan 8.180 nan 0.000 0.512 133 R N -0.025 120.519 120.500 0.073 0.000 2.096 133 R HA -0.211 4.133 4.340 0.005 0.000 0.235 133 R C 2.353 178.520 176.300 -0.222 0.000 1.127 133 R CA 1.685 57.734 56.100 -0.085 0.000 0.968 133 R CB -0.453 29.912 30.300 0.109 0.000 0.861 133 R HN 0.220 nan 8.270 nan 0.000 0.440 134 Q N 0.369 120.082 119.800 -0.144 0.000 1.993 134 Q HA -0.177 4.167 4.340 0.005 0.000 0.202 134 Q C 1.960 177.846 176.000 -0.191 0.000 0.984 134 Q CA 1.461 57.187 55.803 -0.129 0.000 0.837 134 Q CB -0.161 28.531 28.738 -0.077 0.000 0.902 134 Q HN 0.356 nan 8.270 nan 0.000 0.423 135 E N 0.486 120.541 120.200 -0.243 0.000 2.072 135 E HA -0.099 4.255 4.350 0.005 0.000 0.191 135 E C 1.892 178.285 176.600 -0.345 0.000 0.985 135 E CA 1.056 57.307 56.400 -0.249 0.000 0.801 135 E CB -0.326 29.243 29.700 -0.218 0.000 0.750 135 E HN 0.325 nan 8.360 nan 0.000 0.452 136 A N 1.392 123.844 122.820 -0.614 0.000 1.978 136 A HA -0.227 4.096 4.320 0.005 0.000 0.220 136 A C 2.037 179.403 177.584 -0.362 0.000 1.170 136 A CA 1.645 53.278 52.037 -0.673 0.000 0.636 136 A CB -0.466 17.680 19.000 -1.424 0.000 0.810 136 A HN 0.231 nan 8.150 nan 0.000 0.448 137 E N -0.412 119.615 120.200 -0.288 0.000 2.106 137 E HA -0.065 4.288 4.350 0.005 0.000 0.192 137 E C 2.250 178.773 176.600 -0.128 0.000 0.984 137 E CA 0.884 57.185 56.400 -0.164 0.000 0.806 137 E CB -0.239 29.388 29.700 -0.121 0.000 0.750 137 E HN 0.638 nan 8.360 nan 0.000 0.458 138 A N 0.925 123.665 122.820 -0.133 0.000 1.968 138 A HA -0.116 4.207 4.320 0.005 0.000 0.217 138 A C 2.082 179.613 177.584 -0.088 0.000 1.169 138 A CA 0.698 52.677 52.037 -0.096 0.000 0.638 138 A CB -0.311 18.636 19.000 -0.088 0.000 0.812 138 A HN 0.204 nan 8.150 nan 0.000 0.446 139 L N 0.882 122.040 121.223 -0.109 0.000 2.093 139 L HA -0.133 4.211 4.340 0.005 0.000 0.208 139 L C 2.498 179.327 176.870 -0.069 0.000 1.085 139 L CA 2.438 57.229 54.840 -0.083 0.000 0.755 139 L CB -0.689 41.315 42.059 -0.091 0.000 0.904 139 L HN 0.585 nan 8.230 nan 0.000 0.435 140 R N -1.346 119.104 120.500 -0.084 0.000 2.115 140 R HA -0.061 4.283 4.340 0.005 0.000 0.230 140 R C 1.568 177.823 176.300 -0.074 0.000 1.111 140 R CA 1.582 57.636 56.100 -0.077 0.000 0.976 140 R CB -0.972 29.277 30.300 -0.084 0.000 0.870 140 R HN 0.279 nan 8.270 nan 0.000 0.445 141 D N 1.128 121.486 120.400 -0.069 0.000 2.194 141 D HA 0.023 4.666 4.640 0.005 0.000 0.204 141 D C 1.958 178.229 176.300 -0.048 0.000 0.964 141 D CA 1.419 55.384 54.000 -0.059 0.000 0.846 141 D CB -0.139 40.628 40.800 -0.054 0.000 0.962 141 D HN 0.396 nan 8.370 nan 0.000 0.490 142 A N 1.012 123.804 122.820 -0.046 0.000 1.902 142 A HA -0.144 4.179 4.320 0.005 0.000 0.217 142 A C 2.067 179.633 177.584 -0.030 0.000 1.181 142 A CA 0.972 52.988 52.037 -0.035 0.000 0.623 142 A CB -0.462 18.518 19.000 -0.032 0.000 0.818 142 A HN 0.104 nan 8.150 nan 0.000 0.443 143 L N -0.647 120.555 121.223 -0.034 0.000 2.044 143 L HA -0.013 4.331 4.340 0.005 0.000 0.205 143 L C 2.540 179.389 176.870 -0.036 0.000 1.075 143 L CA 1.770 56.593 54.840 -0.027 0.000 0.747 143 L CB -1.314 40.730 42.059 -0.025 0.000 0.903 143 L HN 0.342 nan 8.230 nan 0.000 0.435 144 R N -0.655 119.813 120.500 -0.053 0.000 2.081 144 R HA -0.122 4.221 4.340 0.005 0.000 0.235 144 R C 2.256 178.530 176.300 -0.042 0.000 1.131 144 R CA 1.269 57.334 56.100 -0.059 0.000 0.960 144 R CB -0.510 29.744 30.300 -0.076 0.000 0.856 144 R HN 0.371 nan 8.270 nan 0.000 0.436 145 A N 0.794 123.592 122.820 -0.037 0.000 2.023 145 A HA -0.284 4.039 4.320 0.005 0.000 0.223 145 A C 1.687 179.257 177.584 -0.023 0.000 1.180 145 A CA 1.755 53.775 52.037 -0.028 0.000 0.659 145 A CB -0.388 18.596 19.000 -0.026 0.000 0.817 145 A HN 0.449 nan 8.150 nan 0.000 0.466 146 Q N -2.513 117.273 119.800 -0.023 0.000 2.247 146 Q HA 0.144 4.488 4.340 0.005 0.000 0.204 146 Q C 0.238 176.227 176.000 -0.017 0.000 0.872 146 Q CA 0.161 55.954 55.803 -0.017 0.000 0.951 146 Q CB 0.385 29.115 28.738 -0.013 0.000 1.099 146 Q HN 0.695 nan 8.270 nan 0.000 0.501 147 N N -0.392 118.294 118.700 -0.022 0.000 2.979 147 N HA -0.142 4.601 4.740 0.005 0.000 0.234 147 N C -1.124 174.374 175.510 -0.022 0.000 0.938 147 N CA 0.377 53.414 53.050 -0.021 0.000 0.961 147 N CB -1.159 37.318 38.487 -0.016 0.000 1.089 147 N HN 0.194 nan 8.380 nan 0.000 0.576 148 L N 0.784 121.993 121.223 -0.024 0.000 2.369 148 L HA 0.240 4.583 4.340 0.005 0.000 0.279 148 L C 0.866 177.710 176.870 -0.043 0.000 1.108 148 L CA -0.346 54.480 54.840 -0.023 0.000 0.852 148 L CB 0.512 42.563 42.059 -0.013 0.000 1.169 148 L HN 0.140 nan 8.230 nan 0.000 0.452 149 N N 3.807 122.486 118.700 -0.035 0.000 2.549 149 N HA 0.156 4.899 4.740 0.005 0.000 0.267 149 N C -1.164 174.301 175.510 -0.075 0.000 1.182 149 N CA 0.124 53.139 53.050 -0.058 0.000 1.019 149 N CB 0.536 39.011 38.487 -0.019 0.000 1.380 149 N HN 0.343 nan 8.380 nan 0.000 0.505 150 V N 3.888 123.707 119.914 -0.158 0.000 2.686 150 V HA 0.431 4.554 4.120 0.005 0.000 0.306 150 V C -1.104 174.814 176.094 -0.292 0.000 1.065 150 V CA -0.681 61.542 62.300 -0.128 0.000 0.894 150 V CB 1.359 33.152 31.823 -0.049 0.000 1.004 150 V HN 0.661 nan 8.190 nan 0.000 0.424 151 H N 5.147 124.190 119.070 -0.045 0.000 2.595 151 H HA 0.809 5.369 4.556 0.006 0.000 0.346 151 H C -0.677 174.630 175.328 -0.036 0.000 1.181 151 H CA -0.605 55.410 56.048 -0.055 0.000 1.242 151 H CB 1.760 31.464 29.762 -0.096 0.000 1.652 151 H HN 0.611 nan 8.280 nan 0.000 0.548 152 L N 2.029 123.323 121.223 0.118 0.000 2.410 152 L HA 0.479 4.822 4.340 0.005 0.000 0.270 152 L C -0.991 175.949 176.870 0.117 0.000 0.983 152 L CA -0.459 54.431 54.840 0.084 0.000 0.822 152 L CB 1.936 44.032 42.059 0.062 0.000 1.285 152 L HN 0.406 nan 8.230 nan 0.000 0.409 153 I N 1.770 122.406 120.570 0.110 0.000 2.406 153 I HA 0.475 4.648 4.170 0.005 0.000 0.290 153 I C 0.435 176.658 176.117 0.178 0.000 0.999 153 I CA -0.462 60.909 61.300 0.119 0.000 1.124 153 I CB 2.017 40.044 38.000 0.044 0.000 1.289 153 I HN 0.637 nan 8.210 nan 0.000 0.441 154 G N 6.051 114.988 108.800 0.229 0.000 2.322 154 G HA2 0.669 4.632 3.960 0.005 0.000 0.309 154 G HA3 0.669 4.632 3.960 0.005 0.000 0.309 154 G C -0.530 174.315 174.900 -0.093 0.000 1.121 154 G CA -0.520 44.613 45.100 0.055 0.000 0.886 154 G HN 0.559 nan 8.290 nan 0.000 0.447 155 R N 0.943 121.404 120.500 -0.065 0.000 2.628 155 R HA 0.732 5.076 4.340 0.005 0.000 0.288 155 R C -0.507 175.793 176.300 0.000 0.000 0.980 155 R CA -0.524 55.551 56.100 -0.043 0.000 0.891 155 R CB 2.396 32.685 30.300 -0.019 0.000 1.188 155 R HN 0.720 nan 8.270 nan 0.000 0.450 156 A N 0.954 123.765 122.820 -0.016 0.000 2.535 156 A HA 0.567 4.890 4.320 0.005 0.000 0.296 156 A C -0.808 176.793 177.584 0.028 0.000 1.248 156 A CA -0.656 51.404 52.037 0.038 0.000 0.686 156 A CB 1.282 20.280 19.000 -0.003 0.000 1.315 156 A HN 0.481 nan 8.150 nan 0.000 0.460 157 T N 1.415 115.992 114.554 0.038 0.000 2.871 157 T HA 0.271 4.624 4.350 0.005 0.000 0.296 157 T C 0.378 175.081 174.700 0.005 0.000 0.998 157 T CA 1.305 63.421 62.100 0.026 0.000 1.162 157 T CB -0.089 68.792 68.868 0.021 0.000 0.947 157 T HN 0.711 nan 8.240 nan 0.000 0.536 158 K N 0.729 121.134 120.400 0.008 0.000 3.048 158 K HA -0.154 4.170 4.320 0.005 0.000 0.274 158 K C -0.180 176.416 176.600 -0.006 0.000 1.098 158 K CA 1.105 57.393 56.287 0.002 0.000 0.807 158 K CB -1.480 31.020 32.500 0.000 0.000 1.217 158 K HN 0.698 nan 8.250 nan 0.000 0.477 159 T N 0.234 114.780 114.554 -0.014 0.000 2.848 159 T HA 0.451 4.804 4.350 0.005 0.000 0.285 159 T C -0.866 173.816 174.700 -0.031 0.000 0.995 159 T CA -0.816 61.264 62.100 -0.033 0.000 0.970 159 T CB 1.941 70.767 68.868 -0.071 0.000 0.976 159 T HN 0.138 nan 8.240 nan 0.000 0.441 160 K N 3.775 124.163 120.400 -0.020 0.000 2.832 160 K HA 0.280 4.604 4.320 0.005 0.000 0.243 160 K C -1.127 175.484 176.600 0.019 0.000 1.117 160 K CA -0.572 55.712 56.287 -0.004 0.000 1.068 160 K CB 0.410 32.915 32.500 0.007 0.000 1.286 160 K HN 0.369 nan 8.250 nan 0.000 0.553 161 I N 3.793 124.383 120.570 0.034 0.000 2.308 161 I HA 0.148 4.322 4.170 0.005 0.000 0.293 161 I C 0.256 176.449 176.117 0.127 0.000 1.078 161 I CA -0.257 61.105 61.300 0.104 0.000 1.292 161 I CB 0.650 38.781 38.000 0.219 0.000 1.423 161 I HN 0.464 nan 8.210 nan 0.000 0.493 162 E N 5.799 126.049 120.200 0.083 0.000 2.105 162 E HA 0.096 4.449 4.350 0.005 0.000 0.285 162 E C 1.050 177.694 176.600 0.073 0.000 1.055 162 E CA -0.582 55.853 56.400 0.060 0.000 0.843 162 E CB 1.375 31.082 29.700 0.012 0.000 1.067 162 E HN 0.423 nan 8.360 nan 0.000 0.398 163 L N 2.084 123.363 121.223 0.093 0.000 2.013 163 L HA -0.182 4.162 4.340 0.005 0.000 0.212 163 L C 0.662 177.574 176.870 0.071 0.000 1.073 163 L CA 1.886 56.773 54.840 0.079 0.000 0.753 163 L CB -0.610 41.487 42.059 0.064 0.000 0.890 163 L HN 0.392 nan 8.230 nan 0.000 0.432 164 D N -1.959 118.498 120.400 0.095 0.000 2.412 164 D HA 0.146 4.789 4.640 0.005 0.000 0.298 164 D C 0.773 177.025 176.300 -0.080 0.000 1.136 164 D CA 0.837 54.875 54.000 0.063 0.000 0.988 164 D CB 0.446 41.348 40.800 0.169 0.000 1.712 164 D HN 0.679 nan 8.370 nan 0.000 0.503 165 Q N 0.261 119.907 119.800 -0.257 0.000 2.737 165 Q HA 0.420 4.763 4.340 0.005 0.000 0.307 165 Q C -1.477 174.254 176.000 -0.450 0.000 0.905 165 Q CA -0.579 54.946 55.803 -0.463 0.000 0.753 165 Q CB 1.640 29.841 28.738 -0.894 0.000 1.463 165 Q HN -0.106 nan 8.270 nan 0.000 0.455 166 D N -0.833 119.345 120.400 -0.370 0.000 2.513 166 D HA 0.183 4.826 4.640 0.005 0.000 0.222 166 D C -0.516 175.726 176.300 -0.096 0.000 1.210 166 D CA -0.020 53.884 54.000 -0.160 0.000 0.825 166 D CB -0.098 40.692 40.800 -0.017 0.000 1.037 166 D HN 0.499 nan 8.370 nan 0.000 0.506 167 Y N -0.362 119.838 120.300 -0.167 0.000 2.581 167 Y HA 0.723 5.277 4.550 0.006 0.000 0.345 167 Y C -0.521 175.298 175.900 -0.135 0.000 1.036 167 Y CA -1.774 56.248 58.100 -0.131 0.000 1.042 167 Y CB 1.312 39.686 38.460 -0.144 0.000 1.289 167 Y HN -0.047 nan 8.280 nan 0.000 0.471 168 I N -1.062 119.562 120.570 0.090 0.000 3.174 168 I HA 0.696 4.869 4.170 0.005 0.000 0.313 168 I C -1.544 174.655 176.117 0.136 0.000 1.155 168 I CA -1.180 60.172 61.300 0.085 0.000 0.977 168 I CB 2.785 40.821 38.000 0.059 0.000 1.248 168 I HN 0.458 nan 8.210 nan 0.000 0.453 169 D N 2.408 122.878 120.400 0.118 0.000 2.481 169 D HA 0.341 4.985 4.640 0.005 0.000 0.246 169 D C -0.586 175.775 176.300 0.103 0.000 1.109 169 D CA -0.151 53.919 54.000 0.118 0.000 0.845 169 D CB 1.906 42.780 40.800 0.124 0.000 1.160 169 D HN 0.413 nan 8.370 nan 0.000 0.534 170 E N 1.151 121.421 120.200 0.117 0.000 2.374 170 E HA 0.299 4.652 4.350 0.005 0.000 0.260 170 E C -0.292 176.371 176.600 0.105 0.000 1.101 170 E CA -0.257 56.209 56.400 0.110 0.000 0.907 170 E CB 1.143 30.923 29.700 0.134 0.000 1.014 170 E HN 0.151 nan 8.360 nan 0.000 0.427 171 R N 1.916 122.465 120.500 0.081 0.000 2.473 171 R HA 0.398 4.741 4.340 0.005 0.000 0.303 171 R C -1.160 175.179 176.300 0.065 0.000 1.002 171 R CA -0.214 55.920 56.100 0.058 0.000 0.884 171 R CB 0.446 30.769 30.300 0.038 0.000 1.173 171 R HN 0.309 nan 8.270 nan 0.000 0.464 172 L N 5.964 127.238 121.223 0.086 0.000 2.325 172 L HA 0.592 4.935 4.340 0.005 0.000 0.281 172 L C -2.051 174.850 176.870 0.050 0.000 1.004 172 L CA -2.192 52.694 54.840 0.077 0.000 0.823 172 L CB 2.200 44.332 42.059 0.121 0.000 1.236 172 L HN 0.436 nan 8.230 nan 0.000 0.415 173 P HA 0.143 nan 4.420 nan 0.000 0.276 173 P C -0.859 176.459 177.300 0.031 0.000 1.264 173 P CA -0.115 63.002 63.100 0.028 0.000 0.769 173 P CB 1.295 33.010 31.700 0.026 0.000 0.840 174 V N 3.255 123.187 119.914 0.030 0.000 2.531 174 V HA 0.488 4.611 4.120 0.005 0.000 0.301 174 V C 0.645 176.757 176.094 0.030 0.000 1.034 174 V CA -1.016 61.303 62.300 0.032 0.000 0.865 174 V CB 1.368 33.212 31.823 0.036 0.000 0.995 174 V HN 0.711 nan 8.190 nan 0.000 0.424 175 A N 4.020 126.863 122.820 0.038 0.000 1.991 175 A HA 0.065 4.389 4.320 0.005 0.000 0.257 175 A C 1.854 179.454 177.584 0.028 0.000 1.283 175 A CA 1.780 53.841 52.037 0.039 0.000 0.762 175 A CB -1.316 17.708 19.000 0.040 0.000 1.135 175 A HN 2.634 nan 8.150 nan 0.000 0.321 176 G N -0.379 108.436 108.800 0.026 0.000 3.206 176 G HA2 -0.324 3.639 3.960 0.005 0.000 0.217 176 G HA3 -0.324 3.639 3.960 0.005 0.000 0.217 176 G C 0.433 175.342 174.900 0.015 0.000 1.350 176 G CA 0.851 45.963 45.100 0.020 0.000 0.836 176 G HN 1.235 nan 8.290 nan 0.000 0.548 177 K N 1.871 122.278 120.400 0.011 0.000 2.249 177 K HA 0.381 4.704 4.320 0.005 0.000 0.280 177 K C 0.477 177.077 176.600 0.000 0.000 1.033 177 K CA -0.463 55.826 56.287 0.004 0.000 0.946 177 K CB 0.456 32.955 32.500 -0.001 0.000 1.005 177 K HN 0.380 nan 8.250 nan 0.000 0.469 178 E N 2.117 122.314 120.200 -0.004 0.000 2.447 178 E HA -0.020 4.333 4.350 0.005 0.000 0.259 178 E C -0.445 176.127 176.600 -0.048 0.000 1.196 178 E CA 0.463 56.855 56.400 -0.013 0.000 0.995 178 E CB 0.562 30.256 29.700 -0.011 0.000 0.974 178 E HN 0.394 nan 8.360 nan 0.000 0.465 179 M N 1.571 121.128 119.600 -0.073 0.000 2.274 179 M HA 0.293 4.777 4.480 0.005 0.000 0.272 179 M C -1.501 174.653 176.300 -0.244 0.000 1.053 179 M CA 0.113 55.297 55.300 -0.195 0.000 0.978 179 M CB 1.207 33.716 32.600 -0.151 0.000 1.836 179 M HN 0.304 nan 8.290 nan 0.000 0.484 180 I N 4.373 124.749 120.570 -0.323 0.000 2.428 180 I HA 0.323 4.496 4.170 0.005 0.000 0.289 180 I C -1.244 174.626 176.117 -0.412 0.000 1.019 180 I CA -0.575 60.593 61.300 -0.220 0.000 1.351 180 I CB 0.842 38.771 38.000 -0.118 0.000 1.412 180 I HN 0.606 nan 8.210 nan 0.000 0.513 181 Y N 4.584 124.900 120.300 0.028 0.000 2.317 181 Y HA 0.346 4.899 4.550 0.005 0.000 0.325 181 Y C 0.104 176.031 175.900 0.046 0.000 1.066 181 Y CA -0.772 57.343 58.100 0.026 0.000 1.203 181 Y CB 1.345 39.795 38.460 -0.017 0.000 1.127 181 Y HN 0.495 nan 8.280 nan 0.000 0.451 182 R N 2.762 123.391 120.500 0.214 0.000 2.537 182 R HA 0.296 4.639 4.340 0.005 0.000 0.280 182 R C -0.885 175.472 176.300 0.095 0.000 1.058 182 R CA 0.193 56.353 56.100 0.101 0.000 1.057 182 R CB 0.534 30.794 30.300 -0.066 0.000 0.973 182 R HN 0.708 nan 8.270 nan 0.000 0.438 183 Q N 3.179 123.028 119.800 0.082 0.000 2.292 183 Q HA 0.329 4.672 4.340 0.005 0.000 0.270 183 Q C -1.324 174.721 176.000 0.075 0.000 1.024 183 Q CA -0.970 54.867 55.803 0.056 0.000 0.768 183 Q CB 2.770 31.526 28.738 0.029 0.000 1.250 183 Q HN 0.364 nan 8.270 nan 0.000 0.447 184 V N 1.919 121.869 119.914 0.060 0.000 2.427 184 V HA 0.158 4.281 4.120 0.005 0.000 0.286 184 V C 0.402 176.523 176.094 0.045 0.000 1.034 184 V CA -0.759 61.586 62.300 0.074 0.000 0.893 184 V CB 1.512 33.371 31.823 0.060 0.000 0.982 184 V HN 0.713 nan 8.190 nan 0.000 0.452 185 E N 4.249 124.470 120.200 0.036 0.000 2.529 185 E HA -0.096 4.257 4.350 0.005 0.000 0.259 185 E C 0.526 177.140 176.600 0.023 0.000 0.966 185 E CA 0.482 56.892 56.400 0.017 0.000 0.937 185 E CB 0.101 29.803 29.700 0.004 0.000 0.923 185 E HN 0.759 nan 8.360 nan 0.000 0.468 186 N N 1.648 120.361 118.700 0.021 0.000 2.909 186 N HA -0.164 4.579 4.740 0.005 0.000 0.242 186 N C -1.372 174.168 175.510 0.051 0.000 0.975 186 N CA 1.313 54.382 53.050 0.032 0.000 0.921 186 N CB -1.024 37.479 38.487 0.027 0.000 1.112 186 N HN 0.242 nan 8.380 nan 0.000 0.581 187 S N -0.073 115.660 115.700 0.055 0.000 2.501 187 S HA 0.503 4.977 4.470 0.005 0.000 0.301 187 S C -0.260 174.403 174.600 0.105 0.000 1.096 187 S CA -0.729 57.523 58.200 0.086 0.000 1.063 187 S CB 1.359 64.603 63.200 0.073 0.000 1.042 187 S HN 0.270 nan 8.310 nan 0.000 0.494 188 F N 3.823 123.784 119.950 0.019 0.000 2.608 188 F HA 0.309 4.839 4.527 0.005 0.000 0.380 188 F C 0.738 176.551 175.800 0.021 0.000 1.083 188 F CA 0.280 58.294 58.000 0.023 0.000 1.266 188 F CB 0.217 39.234 39.000 0.027 0.000 1.076 188 F HN 0.547 nan 8.300 nan 0.000 0.574 189 T N 4.174 118.184 114.554 -0.908 0.000 2.909 189 T HA 0.336 4.689 4.350 0.005 0.000 0.299 189 T C -0.891 173.084 174.700 -1.209 0.000 1.073 189 T CA -1.261 60.332 62.100 -0.845 0.000 0.999 189 T CB 1.531 70.181 68.868 -0.363 0.000 1.098 189 T HN 0.548 nan 8.240 nan 0.000 0.477 190 Q N 2.225 121.579 119.800 -0.744 0.000 2.263 190 Q HA 0.128 4.472 4.340 0.005 0.000 0.289 190 Q C -1.771 174.090 176.000 -0.231 0.000 1.061 190 Q CA -1.166 54.434 55.803 -0.340 0.000 0.927 190 Q CB 0.791 29.443 28.738 -0.143 0.000 1.154 190 Q HN 0.532 nan 8.270 nan 0.000 0.378 191 P HA -0.022 nan 4.420 nan 0.000 0.235 191 P C 0.162 177.475 177.300 0.022 0.000 1.177 191 P CA 0.654 63.748 63.100 -0.010 0.000 0.785 191 P CB 0.521 32.297 31.700 0.126 0.000 0.885 192 N N 0.010 118.695 118.700 -0.025 0.000 2.558 192 N HA 0.327 5.071 4.740 0.005 0.000 0.242 192 N C 0.699 176.178 175.510 -0.051 0.000 0.979 192 N CA -0.294 52.753 53.050 -0.005 0.000 0.931 192 N CB 1.071 39.516 38.487 -0.070 0.000 1.122 192 N HN -0.211 nan 8.380 nan 0.000 0.508 193 A N 3.274 126.080 122.820 -0.023 0.000 1.929 193 A HA 0.051 4.374 4.320 0.005 0.000 0.216 193 A C 2.016 179.577 177.584 -0.038 0.000 1.176 193 A CA 1.536 53.544 52.037 -0.047 0.000 0.628 193 A CB -0.534 18.452 19.000 -0.022 0.000 0.816 193 A HN 0.653 nan 8.150 nan 0.000 0.444 194 A N -0.999 121.820 122.820 -0.002 0.000 1.940 194 A HA -0.151 4.173 4.320 0.005 0.000 0.219 194 A C 2.135 179.708 177.584 -0.018 0.000 1.176 194 A CA 2.264 54.304 52.037 0.006 0.000 0.631 194 A CB -0.424 18.597 19.000 0.035 0.000 0.814 194 A HN 0.493 nan 8.150 nan 0.000 0.446 195 M N 0.104 119.674 119.600 -0.050 0.000 2.288 195 M HA 0.005 4.489 4.480 0.005 0.000 0.266 195 M C 1.674 177.870 176.300 -0.172 0.000 1.072 195 M CA 1.351 56.601 55.300 -0.084 0.000 1.132 195 M CB -0.856 31.672 32.600 -0.119 0.000 1.386 195 M HN 0.603 nan 8.290 nan 0.000 0.432 196 N N 0.061 118.658 118.700 -0.172 0.000 2.069 196 N HA -0.182 4.561 4.740 0.005 0.000 0.191 196 N C 1.733 177.109 175.510 -0.223 0.000 1.031 196 N CA 1.721 54.631 53.050 -0.233 0.000 0.852 196 N CB -0.114 38.233 38.487 -0.233 0.000 1.018 196 N HN 0.386 nan 8.380 nan 0.000 0.423 197 I N 1.404 121.892 120.570 -0.135 0.000 2.194 197 I HA -0.316 3.858 4.170 0.005 0.000 0.246 197 I C 2.466 178.537 176.117 -0.075 0.000 1.093 197 I CA 1.292 62.544 61.300 -0.081 0.000 1.355 197 I CB -0.225 37.761 38.000 -0.023 0.000 1.046 197 I HN 0.300 nan 8.210 nan 0.000 0.413 198 Q N -0.304 119.441 119.800 -0.093 0.000 2.172 198 Q HA -0.119 4.224 4.340 0.005 0.000 0.200 198 Q C 2.290 178.163 176.000 -0.211 0.000 0.964 198 Q CA 1.248 56.982 55.803 -0.115 0.000 0.855 198 Q CB -0.097 28.587 28.738 -0.091 0.000 0.918 198 Q HN 0.593 nan 8.270 nan 0.000 0.444 199 M N -0.079 119.325 119.600 -0.327 0.000 2.156 199 M HA -0.138 4.345 4.480 0.005 0.000 0.264 199 M C 1.905 178.260 176.300 0.092 0.000 1.067 199 M CA 0.876 55.942 55.300 -0.389 0.000 1.131 199 M CB -0.163 32.117 32.600 -0.532 0.000 1.368 199 M HN 0.142 nan 8.290 nan 0.000 0.416 200 L N 0.825 122.002 121.223 -0.078 0.000 1.989 200 L HA -0.217 4.126 4.340 0.005 0.000 0.211 200 L C 2.248 179.177 176.870 0.099 0.000 1.071 200 L CA 1.996 56.803 54.840 -0.055 0.000 0.749 200 L CB -1.132 40.819 42.059 -0.179 0.000 0.890 200 L HN 0.329 nan 8.230 nan 0.000 0.431 201 E N -2.191 118.054 120.200 0.076 0.000 2.153 201 E HA -0.283 4.070 4.350 0.005 0.000 0.194 201 E C 2.036 178.758 176.600 0.203 0.000 0.988 201 E CA 1.332 57.802 56.400 0.117 0.000 0.811 201 E CB -0.300 29.462 29.700 0.103 0.000 0.746 201 E HN 0.614 nan 8.360 nan 0.000 0.466 202 W N 1.291 122.608 121.300 0.028 0.000 2.409 202 W HA -0.063 4.600 4.660 0.005 0.000 0.299 202 W C 2.313 178.937 176.519 0.175 0.000 1.203 202 W CA 1.655 59.069 57.345 0.115 0.000 1.298 202 W CB -0.186 29.334 29.460 0.099 0.000 1.127 202 W HN -0.018 nan 8.180 nan 0.000 0.528 203 A N 0.148 123.214 122.820 0.410 0.000 1.972 203 A HA -0.174 4.149 4.320 0.005 0.000 0.219 203 A C 1.869 179.492 177.584 0.066 0.000 1.169 203 A CA 1.649 53.810 52.037 0.207 0.000 0.635 203 A CB -0.963 18.343 19.000 0.510 0.000 0.810 203 A HN 0.352 nan 8.150 nan 0.000 0.446 204 L N 0.020 121.299 121.223 0.094 0.000 2.093 204 L HA -0.114 4.229 4.340 0.005 0.000 0.208 204 L C 1.926 178.787 176.870 -0.015 0.000 1.085 204 L CA 2.377 57.250 54.840 0.056 0.000 0.755 204 L CB -0.892 41.205 42.059 0.064 0.000 0.904 204 L HN 0.521 nan 8.230 nan 0.000 0.435 205 D N -1.718 118.654 120.400 -0.047 0.000 2.183 205 D HA -0.115 4.529 4.640 0.005 0.000 0.203 205 D C 2.067 178.268 176.300 -0.165 0.000 0.969 205 D CA 0.620 54.572 54.000 -0.081 0.000 0.842 205 D CB 0.324 41.099 40.800 -0.041 0.000 0.957 205 D HN 0.123 nan 8.370 nan 0.000 0.484 206 V N -0.035 119.698 119.914 -0.302 0.000 3.129 206 V HA -0.031 4.092 4.120 0.005 0.000 0.259 206 V C 1.808 177.810 176.094 -0.154 0.000 1.116 206 V CA 1.779 63.874 62.300 -0.342 0.000 1.127 206 V CB -0.150 31.235 31.823 -0.730 0.000 0.742 206 V HN 0.442 nan 8.190 nan 0.000 0.474 207 T N -2.966 111.532 114.554 -0.093 0.000 3.248 207 T HA 0.280 4.633 4.350 0.005 0.000 0.271 207 T C 0.197 174.798 174.700 -0.165 0.000 1.005 207 T CA -0.391 61.683 62.100 -0.045 0.000 0.902 207 T CB 0.025 68.978 68.868 0.141 0.000 1.102 207 T HN 0.148 nan 8.240 nan 0.000 0.548 208 K N 1.509 121.834 120.400 -0.126 0.000 2.249 208 K HA 0.509 4.832 4.320 0.005 0.000 0.280 208 K C 1.229 177.753 176.600 -0.128 0.000 1.033 208 K CA 0.876 57.086 56.287 -0.128 0.000 0.946 208 K CB 0.091 32.543 32.500 -0.080 0.000 1.005 208 K HN 0.358 nan 8.250 nan 0.000 0.469 209 G N 2.648 111.360 108.800 -0.145 0.000 2.246 209 G HA2 -0.269 3.694 3.960 0.005 0.000 0.273 209 G HA3 -0.269 3.694 3.960 0.005 0.000 0.273 209 G C -0.266 174.559 174.900 -0.126 0.000 1.055 209 G CA 0.528 45.559 45.100 -0.116 0.000 0.851 209 G HN 0.700 nan 8.290 nan 0.000 0.500 210 S N -0.673 114.894 115.700 -0.222 0.000 2.554 210 S HA 0.727 5.200 4.470 0.005 0.000 0.278 210 S C 0.072 174.585 174.600 -0.146 0.000 1.242 210 S CA -0.881 57.205 58.200 -0.191 0.000 1.051 210 S CB 2.224 65.245 63.200 -0.297 0.000 0.986 210 S HN 0.267 nan 8.310 nan 0.000 0.502 211 K N 2.059 122.445 120.400 -0.024 0.000 2.248 211 K HA 0.605 4.928 4.320 0.005 0.000 0.281 211 K C 0.946 177.605 176.600 0.098 0.000 1.054 211 K CA 0.356 56.655 56.287 0.020 0.000 0.903 211 K CB 0.586 33.105 32.500 0.030 0.000 1.077 211 K HN 1.136 nan 8.250 nan 0.000 0.474 212 G N 3.698 112.563 108.800 0.110 0.000 2.601 212 G HA2 -0.190 3.773 3.960 0.005 0.000 0.224 212 G HA3 -0.190 3.773 3.960 0.005 0.000 0.224 212 G C -1.215 173.868 174.900 0.305 0.000 1.171 212 G CA -0.504 44.699 45.100 0.171 0.000 1.009 212 G HN 0.530 nan 8.290 nan 0.000 0.589 213 D N -0.099 120.488 120.400 0.313 0.000 2.423 213 D HA 0.687 5.330 4.640 0.005 0.000 0.235 213 D C -0.660 175.697 176.300 0.095 0.000 1.011 213 D CA -0.367 53.798 54.000 0.275 0.000 0.963 213 D CB 2.322 43.269 40.800 0.244 0.000 1.349 213 D HN 0.596 nan 8.370 nan 0.000 0.508 214 L N 0.617 121.717 121.223 -0.205 0.000 2.346 214 L HA 0.501 4.844 4.340 0.005 0.000 0.274 214 L C -1.595 175.129 176.870 -0.243 0.000 1.007 214 L CA -0.631 53.911 54.840 -0.496 0.000 0.818 214 L CB 1.708 43.072 42.059 -1.159 0.000 1.284 214 L HN 0.261 nan 8.230 nan 0.000 0.424 215 L N 4.748 125.836 121.223 -0.224 0.000 2.319 215 L HA 0.535 4.879 4.340 0.005 0.000 0.281 215 L C -0.949 175.764 176.870 -0.263 0.000 1.005 215 L CA -0.327 54.370 54.840 -0.238 0.000 0.828 215 L CB 1.548 43.483 42.059 -0.205 0.000 1.227 215 L HN 0.837 nan 8.230 nan 0.000 0.415 216 E N 5.564 125.612 120.200 -0.253 0.000 2.158 216 E HA 0.436 4.789 4.350 0.005 0.000 0.271 216 E C -1.434 175.008 176.600 -0.264 0.000 0.911 216 E CA -0.687 55.618 56.400 -0.158 0.000 0.767 216 E CB 1.627 31.261 29.700 -0.110 0.000 1.120 216 E HN 0.624 nan 8.360 nan 0.000 0.405 217 L N 5.014 126.091 121.223 -0.244 0.000 2.289 217 L HA 0.321 4.664 4.340 0.005 0.000 0.285 217 L C -0.789 175.966 176.870 -0.192 0.000 1.049 217 L CA -0.984 53.626 54.840 -0.384 0.000 0.804 217 L CB 0.429 42.252 42.059 -0.393 0.000 1.195 217 L HN 0.727 nan 8.230 nan 0.000 0.428 218 Y N 1.503 121.729 120.300 -0.124 0.000 2.945 218 Y HA -0.214 4.339 4.550 0.006 0.000 0.161 218 Y C 1.143 177.034 175.900 -0.017 0.000 1.672 218 Y CA 0.430 58.484 58.100 -0.078 0.000 0.920 218 Y CB -1.539 36.863 38.460 -0.096 0.000 1.489 218 Y HN 0.833 nan 8.280 nan 0.000 0.354 219 C N -0.981 118.376 119.300 0.094 0.000 2.906 219 C HA 0.686 5.149 4.460 0.005 0.000 0.274 219 C C 1.923 176.990 174.990 0.129 0.000 1.257 219 C CA 0.021 59.100 59.018 0.102 0.000 1.695 219 C CB -0.534 27.215 27.740 0.015 0.000 1.958 219 C HN 1.661 nan 8.230 nan 0.000 0.619 220 G N 3.368 112.250 108.800 0.138 0.000 2.651 220 G HA2 -0.425 3.539 3.960 0.005 0.000 0.315 220 G HA3 -0.425 3.539 3.960 0.005 0.000 0.315 220 G C 0.635 175.597 174.900 0.105 0.000 1.258 220 G CA 0.957 46.145 45.100 0.145 0.000 1.002 220 G HN 0.943 nan 8.290 nan 0.000 0.551 221 N N 2.635 121.396 118.700 0.102 0.000 2.449 221 N HA 0.339 5.083 4.740 0.005 0.000 0.191 221 N C 1.617 177.202 175.510 0.125 0.000 1.161 221 N CA 1.524 54.633 53.050 0.097 0.000 0.863 221 N CB 0.096 38.639 38.487 0.094 0.000 0.980 221 N HN 2.394 nan 8.380 nan 0.000 0.458 222 G N 0.480 109.341 108.800 0.101 0.000 2.176 222 G HA2 -0.369 3.595 3.960 0.005 0.000 0.232 222 G HA3 -0.369 3.595 3.960 0.005 0.000 0.232 222 G C 0.695 175.670 174.900 0.125 0.000 0.986 222 G CA 0.246 45.411 45.100 0.107 0.000 0.643 222 G HN 0.503 nan 8.290 nan 0.000 0.522 223 N N -0.316 118.383 118.700 -0.002 0.000 2.155 223 N HA -0.292 4.451 4.740 0.005 0.000 0.183 223 N C 1.895 177.257 175.510 -0.246 0.000 0.905 223 N CA 2.725 55.570 53.050 -0.342 0.000 0.890 223 N CB -0.325 37.920 38.487 -0.403 0.000 1.046 223 N HN 0.470 nan 8.380 nan 0.000 0.818 224 F N 0.797 120.638 119.950 -0.181 0.000 2.128 224 F HA -0.020 4.510 4.527 0.005 0.000 0.295 224 F C 3.037 178.672 175.800 -0.275 0.000 1.100 224 F CA 0.914 58.724 58.000 -0.317 0.000 1.260 224 F CB -0.717 37.813 39.000 -0.784 0.000 1.009 224 F HN 0.059 nan 8.300 nan 0.000 0.476 225 S N 0.654 116.307 115.700 -0.078 0.000 2.368 225 S HA -0.221 4.253 4.470 0.005 0.000 0.226 225 S C 2.162 176.756 174.600 -0.010 0.000 1.044 225 S CA 1.536 59.686 58.200 -0.083 0.000 1.062 225 S CB -0.721 62.436 63.200 -0.072 0.000 0.931 225 S HN 0.249 nan 8.310 nan 0.000 0.440 226 L N 0.683 121.929 121.223 0.038 0.000 2.131 226 L HA -0.134 4.209 4.340 0.005 0.000 0.210 226 L C 2.694 179.584 176.870 0.034 0.000 1.092 226 L CA 1.147 56.007 54.840 0.034 0.000 0.759 226 L CB -0.782 41.297 42.059 0.033 0.000 0.903 226 L HN 0.338 nan 8.230 nan 0.000 0.435 227 A N 0.275 123.133 122.820 0.063 0.000 1.872 227 A HA -0.086 4.237 4.320 0.005 0.000 0.214 227 A C 2.141 179.766 177.584 0.069 0.000 1.187 227 A CA 1.023 53.093 52.037 0.055 0.000 0.614 227 A CB -0.571 18.452 19.000 0.038 0.000 0.826 227 A HN 0.349 nan 8.150 nan 0.000 0.442 228 L N -0.272 121.001 121.223 0.083 0.000 2.551 228 L HA -0.054 4.289 4.340 0.005 0.000 0.228 228 L C 2.750 179.769 176.870 0.249 0.000 1.153 228 L CA 0.407 55.351 54.840 0.173 0.000 0.851 228 L CB -0.363 41.788 42.059 0.155 0.000 0.959 228 L HN 0.439 nan 8.230 nan 0.000 0.451 229 A N 0.518 123.422 122.820 0.140 0.000 2.084 229 A HA -0.227 4.097 4.320 0.005 0.000 0.221 229 A C 2.349 180.019 177.584 0.144 0.000 1.161 229 A CA 1.442 53.563 52.037 0.139 0.000 0.653 229 A CB -0.426 18.613 19.000 0.066 0.000 0.802 229 A HN 0.407 nan 8.150 nan 0.000 0.457 230 R N -0.822 119.742 120.500 0.107 0.000 2.148 230 R HA -0.034 4.310 4.340 0.005 0.000 0.223 230 R C 0.574 176.882 176.300 0.013 0.000 1.088 230 R CA 1.263 57.394 56.100 0.050 0.000 0.985 230 R CB -0.125 30.192 30.300 0.029 0.000 0.880 230 R HN 0.439 nan 8.270 nan 0.000 0.451 231 N N -0.823 117.880 118.700 0.005 0.000 2.203 231 N HA 0.139 4.882 4.740 0.005 0.000 0.207 231 N C -1.077 174.102 175.510 -0.551 0.000 1.130 231 N CA 0.279 53.172 53.050 -0.262 0.000 0.861 231 N CB 0.668 38.933 38.487 -0.370 0.000 1.005 231 N HN -0.050 nan 8.380 nan 0.000 0.507 232 F N -1.016 118.946 119.950 0.019 0.000 2.576 232 F HA 0.240 4.771 4.527 0.005 0.000 0.313 232 F C 1.265 177.081 175.800 0.028 0.000 1.078 232 F CA -1.189 56.829 58.000 0.029 0.000 0.921 232 F CB 1.801 40.825 39.000 0.040 0.000 1.232 232 F HN -0.241 nan 8.300 nan 0.000 0.459 233 D N 0.639 121.161 120.400 0.204 0.000 2.117 233 D HA -0.039 4.605 4.640 0.005 0.000 0.198 233 D C 0.300 176.671 176.300 0.117 0.000 0.982 233 D CA 1.716 55.783 54.000 0.112 0.000 0.828 233 D CB 0.437 41.282 40.800 0.075 0.000 0.967 233 D HN 0.179 nan 8.370 nan 0.000 0.464 234 R N -0.645 119.956 120.500 0.168 0.000 2.668 234 R HA 0.474 4.817 4.340 0.005 0.000 0.272 234 R C -1.414 175.006 176.300 0.199 0.000 1.019 234 R CA -0.806 55.398 56.100 0.175 0.000 0.894 234 R CB 2.219 32.598 30.300 0.132 0.000 1.228 234 R HN -0.151 nan 8.270 nan 0.000 0.460 235 V N 3.148 123.157 119.914 0.158 0.000 2.540 235 V HA 0.480 4.603 4.120 0.005 0.000 0.302 235 V C -0.761 175.339 176.094 0.011 0.000 1.035 235 V CA -0.924 61.400 62.300 0.039 0.000 0.873 235 V CB 2.089 33.896 31.823 -0.028 0.000 0.992 235 V HN 0.415 nan 8.190 nan 0.000 0.428 236 L N 4.206 125.374 121.223 -0.091 0.000 2.319 236 L HA 0.845 5.188 4.340 0.005 0.000 0.281 236 L C 0.149 176.873 176.870 -0.243 0.000 1.005 236 L CA -0.368 54.353 54.840 -0.198 0.000 0.828 236 L CB 1.317 43.197 42.059 -0.299 0.000 1.227 236 L HN 0.838 nan 8.230 nan 0.000 0.415 237 A N 2.294 124.980 122.820 -0.223 0.000 2.319 237 A HA 0.729 5.052 4.320 0.005 0.000 0.310 237 A C -0.084 177.338 177.584 -0.271 0.000 1.152 237 A CA -0.405 51.492 52.037 -0.233 0.000 0.783 237 A CB 0.804 19.720 19.000 -0.141 0.000 1.184 237 A HN 0.655 nan 8.150 nan 0.000 0.474 238 T N -0.100 114.226 114.554 -0.380 0.000 2.837 238 T HA 0.682 5.035 4.350 0.005 0.000 0.285 238 T C -0.545 173.981 174.700 -0.289 0.000 0.984 238 T CA -0.426 61.434 62.100 -0.399 0.000 1.049 238 T CB 1.463 69.953 68.868 -0.631 0.000 0.947 238 T HN 0.681 nan 8.240 nan 0.000 0.472 239 E N 1.869 121.969 120.200 -0.166 0.000 2.347 239 E HA 0.389 4.742 4.350 0.005 0.000 0.285 239 E C 0.099 176.714 176.600 0.024 0.000 0.925 239 E CA -0.766 55.624 56.400 -0.015 0.000 0.779 239 E CB 1.126 30.839 29.700 0.021 0.000 1.233 239 E HN 0.669 nan 8.360 nan 0.000 0.414 240 I N 1.644 122.283 120.570 0.115 0.000 2.385 240 I HA 0.501 4.674 4.170 0.005 0.000 0.244 240 I C 1.176 177.331 176.117 0.063 0.000 1.089 240 I CA 0.472 61.827 61.300 0.091 0.000 1.410 240 I CB -0.617 37.464 38.000 0.135 0.000 1.117 240 I HN 0.426 nan 8.210 nan 0.000 0.429 241 A N 1.592 124.454 122.820 0.069 0.000 2.553 241 A HA 0.376 4.699 4.320 0.005 0.000 0.258 241 A C 1.651 179.260 177.584 0.041 0.000 1.069 241 A CA 0.690 52.755 52.037 0.048 0.000 0.767 241 A CB -0.387 18.642 19.000 0.049 0.000 0.997 241 A HN 0.568 nan 8.150 nan 0.000 0.512 242 K N 4.414 124.833 120.400 0.032 0.000 2.148 242 K HA -0.046 4.278 4.320 0.005 0.000 0.204 242 K C -0.298 176.314 176.600 0.020 0.000 1.050 242 K CA 1.700 58.002 56.287 0.024 0.000 0.942 242 K CB -1.568 30.945 32.500 0.021 0.000 0.724 242 K HN 0.753 nan 8.250 nan 0.000 0.446 243 P HA 0.004 nan 4.420 nan 0.000 0.222 243 P C 1.297 178.608 177.300 0.019 0.000 1.153 243 P CA 0.999 64.109 63.100 0.017 0.000 0.798 243 P CB 0.335 32.050 31.700 0.025 0.000 0.796 244 S N -0.249 115.473 115.700 0.036 0.000 2.383 244 S HA -0.059 4.415 4.470 0.005 0.000 0.227 244 S C 2.041 176.665 174.600 0.040 0.000 1.026 244 S CA 0.905 59.134 58.200 0.049 0.000 0.981 244 S CB -0.925 62.318 63.200 0.071 0.000 0.818 244 S HN -0.046 nan 8.310 nan 0.000 0.472 245 V N 1.807 121.739 119.914 0.030 0.000 2.358 245 V HA -0.150 3.973 4.120 0.005 0.000 0.246 245 V C 2.589 178.692 176.094 0.015 0.000 1.047 245 V CA 1.628 63.940 62.300 0.019 0.000 1.035 245 V CB -1.085 30.746 31.823 0.013 0.000 0.658 245 V HN 0.518 nan 8.190 nan 0.000 0.452 246 A N 0.077 122.902 122.820 0.008 0.000 1.877 246 A HA -0.147 4.177 4.320 0.005 0.000 0.216 246 A C 2.436 180.023 177.584 0.004 0.000 1.186 246 A CA 2.204 54.239 52.037 -0.003 0.000 0.620 246 A CB -0.875 18.109 19.000 -0.027 0.000 0.822 246 A HN 0.563 nan 8.150 nan 0.000 0.443 247 A N -0.159 122.657 122.820 -0.007 0.000 1.877 247 A HA 0.134 4.457 4.320 0.005 0.000 0.216 247 A C 2.526 180.159 177.584 0.082 0.000 1.186 247 A CA 2.246 54.287 52.037 0.007 0.000 0.620 247 A CB -1.101 17.902 19.000 0.006 0.000 0.822 247 A HN 1.132 nan 8.150 nan 0.000 0.443 248 A N -1.249 121.609 122.820 0.064 0.000 1.940 248 A HA -0.215 4.108 4.320 0.005 0.000 0.219 248 A C 2.134 179.742 177.584 0.040 0.000 1.176 248 A CA 2.104 54.178 52.037 0.062 0.000 0.631 248 A CB -0.493 18.532 19.000 0.042 0.000 0.814 248 A HN 0.540 nan 8.150 nan 0.000 0.446 249 Q N -1.802 118.020 119.800 0.036 0.000 2.046 249 Q HA -0.154 4.190 4.340 0.005 0.000 0.200 249 Q C 1.899 177.904 176.000 0.008 0.000 0.975 249 Q CA 2.005 57.817 55.803 0.015 0.000 0.836 249 Q CB -0.513 28.236 28.738 0.018 0.000 0.896 249 Q HN 0.802 nan 8.270 nan 0.000 0.428 250 Y N 0.505 120.759 120.300 -0.075 0.000 2.207 250 Y HA -0.233 4.320 4.550 0.005 0.000 0.287 250 Y C 1.474 177.312 175.900 -0.104 0.000 1.156 250 Y CA 1.572 59.614 58.100 -0.098 0.000 1.182 250 Y CB -0.068 38.311 38.460 -0.135 0.000 0.979 250 Y HN 0.197 nan 8.280 nan 0.000 0.521 251 N N 0.469 119.168 118.700 -0.003 0.000 2.396 251 N HA -0.109 4.634 4.740 0.005 0.000 0.180 251 N C 1.778 177.162 175.510 -0.210 0.000 1.028 251 N CA 1.475 54.471 53.050 -0.090 0.000 0.893 251 N CB -0.168 38.344 38.487 0.041 0.000 0.967 251 N HN 0.480 nan 8.380 nan 0.000 0.440 252 I N 0.822 121.295 120.570 -0.162 0.000 2.162 252 I HA -0.178 3.995 4.170 0.005 0.000 0.238 252 I C 2.343 178.329 176.117 -0.218 0.000 1.076 252 I CA 0.740 61.951 61.300 -0.147 0.000 1.353 252 I CB -0.412 37.539 38.000 -0.081 0.000 1.063 252 I HN 0.014 nan 8.210 nan 0.000 0.408 253 A N 1.173 123.840 122.820 -0.255 0.000 1.859 253 A HA -0.331 3.993 4.320 0.005 0.000 0.218 253 A C 2.509 179.795 177.584 -0.496 0.000 1.209 253 A CA 2.646 54.497 52.037 -0.310 0.000 0.639 253 A CB -1.256 17.555 19.000 -0.316 0.000 0.835 253 A HN 0.470 nan 8.150 nan 0.000 0.450 254 A N -0.897 121.529 122.820 -0.658 0.000 2.024 254 A HA -0.169 4.154 4.320 0.005 0.000 0.220 254 A C 1.732 178.958 177.584 -0.596 0.000 1.164 254 A CA 1.701 53.336 52.037 -0.670 0.000 0.643 254 A CB -0.505 18.060 19.000 -0.724 0.000 0.806 254 A HN 0.608 nan 8.150 nan 0.000 0.451 255 N N -0.865 117.549 118.700 -0.476 0.000 2.230 255 N HA 0.014 4.758 4.740 0.005 0.000 0.202 255 N C -0.691 174.688 175.510 -0.219 0.000 1.119 255 N CA 0.122 52.975 53.050 -0.329 0.000 0.851 255 N CB 0.010 38.344 38.487 -0.256 0.000 0.990 255 N HN 0.519 nan 8.380 nan 0.000 0.497 256 H N -0.127 118.872 119.070 -0.119 0.000 2.692 256 H HA -0.155 4.404 4.556 0.005 0.000 0.316 256 H C 0.019 175.307 175.328 -0.066 0.000 1.176 256 H CA 0.646 56.643 56.048 -0.084 0.000 1.142 256 H CB -2.034 27.687 29.762 -0.068 0.000 1.475 256 H HN 0.327 nan 8.280 nan 0.000 0.423 257 I N 0.890 121.452 120.570 -0.013 0.000 2.428 257 I HA 0.077 4.250 4.170 0.005 0.000 0.296 257 I C 0.969 177.088 176.117 0.003 0.000 0.985 257 I CA -0.125 61.170 61.300 -0.007 0.000 1.260 257 I CB 1.345 39.325 38.000 -0.034 0.000 1.389 257 I HN 0.006 nan 8.210 nan 0.000 0.484 258 D N 2.450 122.861 120.400 0.017 0.000 2.479 258 D HA -0.025 4.619 4.640 0.005 0.000 0.221 258 D C 0.800 177.120 176.300 0.032 0.000 1.104 258 D CA 0.388 54.401 54.000 0.022 0.000 0.849 258 D CB 0.200 41.012 40.800 0.021 0.000 1.072 258 D HN 0.566 nan 8.370 nan 0.000 0.502 259 N N 0.999 119.723 118.700 0.040 0.000 2.273 259 N HA 0.026 4.769 4.740 0.005 0.000 0.231 259 N C -0.332 175.224 175.510 0.077 0.000 1.134 259 N CA -0.216 52.871 53.050 0.062 0.000 0.856 259 N CB 1.063 39.590 38.487 0.067 0.000 1.068 259 N HN -0.033 nan 8.380 nan 0.000 0.510 260 V N 0.405 120.351 119.914 0.054 0.000 2.577 260 V HA 0.463 4.586 4.120 0.005 0.000 0.303 260 V C -1.549 174.562 176.094 0.028 0.000 1.042 260 V CA -0.576 61.747 62.300 0.038 0.000 0.872 260 V CB 2.172 34.000 31.823 0.008 0.000 0.998 260 V HN 0.164 nan 8.190 nan 0.000 0.423 261 Q N 5.800 125.613 119.800 0.023 0.000 2.322 261 Q HA 0.560 4.904 4.340 0.005 0.000 0.265 261 Q C -1.087 174.883 176.000 -0.050 0.000 0.985 261 Q CA -0.511 55.292 55.803 0.001 0.000 0.849 261 Q CB 1.588 30.338 28.738 0.020 0.000 1.274 261 Q HN 0.734 nan 8.270 nan 0.000 0.449 262 I N 5.499 126.044 120.570 -0.042 0.000 2.342 262 I HA 0.337 4.510 4.170 0.005 0.000 0.291 262 I C -0.108 175.971 176.117 -0.063 0.000 1.010 262 I CA -0.396 60.868 61.300 -0.060 0.000 1.308 262 I CB 0.801 38.779 38.000 -0.036 0.000 1.400 262 I HN 0.698 nan 8.210 nan 0.000 0.488 263 I N 6.637 127.148 120.570 -0.098 0.000 2.389 263 I HA 0.314 4.488 4.170 0.005 0.000 0.288 263 I C 0.384 176.440 176.117 -0.101 0.000 0.999 263 I CA -0.716 60.527 61.300 -0.094 0.000 1.129 263 I CB 1.233 39.167 38.000 -0.111 0.000 1.288 263 I HN 0.380 nan 8.210 nan 0.000 0.444 264 R N 6.971 127.431 120.500 -0.067 0.000 3.268 264 R HA 0.461 4.805 4.340 0.005 0.000 0.217 264 R C -0.672 175.588 176.300 -0.066 0.000 1.568 264 R CA 0.037 56.107 56.100 -0.050 0.000 1.322 264 R CB 0.030 30.319 30.300 -0.019 0.000 1.280 264 R HN 0.536 nan 8.270 nan 0.000 0.667 265 M N 0.667 120.207 119.600 -0.099 0.000 2.413 265 M HA 0.383 4.866 4.480 0.005 0.000 0.287 265 M C -1.184 175.045 176.300 -0.119 0.000 1.186 265 M CA -0.370 54.863 55.300 -0.112 0.000 0.927 265 M CB 2.309 34.824 32.600 -0.141 0.000 1.715 265 M HN 0.497 nan 8.290 nan 0.000 0.478 266 A N 1.793 124.595 122.820 -0.030 0.000 2.313 266 A HA 0.695 5.019 4.320 0.005 0.000 0.261 266 A C 1.022 178.583 177.584 -0.039 0.000 1.090 266 A CA 0.322 52.385 52.037 0.044 0.000 0.807 266 A CB 0.252 19.337 19.000 0.141 0.000 1.055 266 A HN 1.127 nan 8.150 nan 0.000 0.492 267 A N -0.412 122.398 122.820 -0.016 0.000 1.908 267 A HA -0.171 4.152 4.320 0.005 0.000 0.218 267 A C 1.923 179.555 177.584 0.081 0.000 1.181 267 A CA 2.089 54.101 52.037 -0.041 0.000 0.627 267 A CB -0.646 18.384 19.000 0.049 0.000 0.818 267 A HN 0.965 nan 8.150 nan 0.000 0.445 268 E N 0.076 120.336 120.200 0.100 0.000 2.072 268 E HA -0.202 4.151 4.350 0.005 0.000 0.190 268 E C 1.689 178.357 176.600 0.113 0.000 0.982 268 E CA 1.266 57.727 56.400 0.101 0.000 0.803 268 E CB -0.113 29.642 29.700 0.092 0.000 0.755 268 E HN 0.880 nan 8.360 nan 0.000 0.453 269 E N -0.915 119.352 120.200 0.112 0.000 2.437 269 E HA -0.030 4.323 4.350 0.005 0.000 0.189 269 E C 1.283 177.868 176.600 -0.025 0.000 1.054 269 E CA -0.206 56.277 56.400 0.139 0.000 0.874 269 E CB -0.055 29.764 29.700 0.198 0.000 1.011 269 E HN 0.276 nan 8.360 nan 0.000 0.474 270 F N 0.966 120.836 119.950 -0.133 0.000 2.315 270 F HA 0.029 4.559 4.527 0.005 0.000 0.284 270 F C 2.418 178.188 175.800 -0.051 0.000 1.049 270 F CA 1.239 59.138 58.000 -0.168 0.000 1.323 270 F CB -0.085 38.801 39.000 -0.189 0.000 1.113 270 F HN 0.031 nan 8.300 nan 0.000 0.544 271 T N -0.060 114.566 114.554 0.119 0.000 2.822 271 T HA -0.242 4.112 4.350 0.005 0.000 0.270 271 T C 1.787 176.481 174.700 -0.011 0.000 1.064 271 T CA 2.114 64.245 62.100 0.052 0.000 1.131 271 T CB -0.320 68.618 68.868 0.117 0.000 0.858 271 T HN 0.498 nan 8.240 nan 0.000 0.483 272 Q N -0.095 119.727 119.800 0.035 0.000 2.079 272 Q HA 0.027 4.370 4.340 0.005 0.000 0.200 272 Q C 2.770 178.801 176.000 0.051 0.000 0.974 272 Q CA 1.476 57.324 55.803 0.076 0.000 0.840 272 Q CB -0.357 28.491 28.738 0.183 0.000 0.898 272 Q HN 0.676 nan 8.270 nan 0.000 0.430 273 A N 0.626 123.460 122.820 0.024 0.000 1.933 273 A HA -0.197 4.127 4.320 0.005 0.000 0.218 273 A C 1.901 179.377 177.584 -0.180 0.000 1.175 273 A CA 1.202 53.208 52.037 -0.052 0.000 0.628 273 A CB -0.404 18.469 19.000 -0.211 0.000 0.814 273 A HN 0.258 nan 8.150 nan 0.000 0.444 274 M N 0.230 119.658 119.600 -0.286 0.000 2.637 274 M HA -0.073 4.410 4.480 0.005 0.000 0.269 274 M C 0.543 176.789 176.300 -0.089 0.000 1.154 274 M CA 1.158 56.338 55.300 -0.200 0.000 1.071 274 M CB -0.835 31.669 32.600 -0.161 0.000 1.132 274 M HN 0.592 nan 8.290 nan 0.000 0.512 275 N N 0.792 119.459 118.700 -0.056 0.000 2.458 275 N HA 0.465 5.208 4.740 0.005 0.000 0.270 275 N C -0.036 175.464 175.510 -0.017 0.000 1.102 275 N CA 0.278 53.310 53.050 -0.029 0.000 0.967 275 N CB 0.770 39.248 38.487 -0.017 0.000 1.078 275 N HN 0.706 nan 8.380 nan 0.000 0.471 276 G N -0.873 107.918 108.800 -0.015 0.000 2.828 276 G HA2 -0.041 3.923 3.960 0.005 0.000 0.463 276 G HA3 -0.041 3.923 3.960 0.005 0.000 0.463 276 G C -1.051 173.840 174.900 -0.015 0.000 1.394 276 G CA -0.201 44.892 45.100 -0.012 0.000 0.862 276 G HN 0.939 nan 8.290 nan 0.000 0.540 277 V N 0.153 120.058 119.914 -0.017 0.000 3.158 277 V HA 1.030 5.153 4.120 0.005 0.000 0.311 277 V C -0.006 176.061 176.094 -0.045 0.000 1.181 277 V CA -0.008 62.281 62.300 -0.018 0.000 1.054 277 V CB 2.225 34.035 31.823 -0.022 0.000 1.085 277 V HN 1.630 nan 8.190 nan 0.000 0.446 278 R N 2.327 122.782 120.500 -0.075 0.000 3.008 278 R HA 0.253 4.596 4.340 0.005 0.000 0.284 278 R C -1.659 174.481 176.300 -0.266 0.000 1.187 278 R CA -0.519 55.439 56.100 -0.237 0.000 1.139 278 R CB 0.986 31.053 30.300 -0.387 0.000 1.273 278 R HN 0.718 nan 8.270 nan 0.000 0.410 279 E N 4.801 124.879 120.200 -0.203 0.000 1.985 279 E HA 0.097 4.450 4.350 0.005 0.000 0.268 279 E C -1.321 175.193 176.600 -0.144 0.000 1.219 279 E CA 0.098 56.436 56.400 -0.103 0.000 0.942 279 E CB 0.007 29.671 29.700 -0.061 0.000 1.045 279 E HN 0.333 nan 8.360 nan 0.000 0.413 280 F N 4.754 124.696 119.950 -0.014 0.000 2.445 280 F HA 0.071 4.601 4.527 0.004 0.000 0.359 280 F C 1.777 177.578 175.800 0.001 0.000 1.101 280 F CA -0.386 57.611 58.000 -0.006 0.000 1.177 280 F CB 0.652 39.648 39.000 -0.007 0.000 1.110 280 F HN 0.523 nan 8.300 nan 0.000 0.522 281 N N 4.368 123.177 118.700 0.181 0.000 2.089 281 N HA -0.328 4.416 4.740 0.005 0.000 0.198 281 N C 1.577 177.161 175.510 0.124 0.000 1.017 281 N CA 2.305 55.430 53.050 0.124 0.000 0.880 281 N CB -0.606 37.944 38.487 0.105 0.000 1.042 281 N HN 0.711 nan 8.380 nan 0.000 0.446 282 R N 0.150 120.743 120.500 0.156 0.000 2.206 282 R HA 0.239 4.583 4.340 0.005 0.000 0.198 282 R C 2.299 178.634 176.300 0.059 0.000 0.986 282 R CA 0.119 56.269 56.100 0.084 0.000 1.029 282 R CB -0.509 29.823 30.300 0.055 0.000 0.966 282 R HN 0.166 nan 8.270 nan 0.000 0.487 283 L N 1.567 122.837 121.223 0.078 0.000 2.376 283 L HA -0.052 4.291 4.340 0.005 0.000 0.219 283 L C 2.791 179.702 176.870 0.068 0.000 1.133 283 L CA 0.862 55.733 54.840 0.052 0.000 0.816 283 L CB -0.430 41.658 42.059 0.049 0.000 0.933 283 L HN 0.382 nan 8.230 nan 0.000 0.449 284 Q N 0.501 120.352 119.800 0.084 0.000 2.182 284 Q HA -0.279 4.064 4.340 0.005 0.000 0.213 284 Q C 1.998 178.032 176.000 0.057 0.000 1.000 284 Q CA 2.150 57.993 55.803 0.068 0.000 0.889 284 Q CB -0.314 28.460 28.738 0.059 0.000 0.932 284 Q HN 0.601 nan 8.270 nan 0.000 0.415 285 G N 0.657 109.488 108.800 0.053 0.000 2.479 285 G HA2 -0.085 3.878 3.960 0.005 0.000 0.220 285 G HA3 -0.085 3.878 3.960 0.005 0.000 0.220 285 G C 0.782 175.722 174.900 0.067 0.000 1.115 285 G CA 1.052 46.183 45.100 0.052 0.000 0.757 285 G HN 0.500 nan 8.290 nan 0.000 0.560 286 I N -3.551 117.065 120.570 0.077 0.000 2.828 286 I HA 0.681 4.854 4.170 0.005 0.000 0.302 286 I C -2.038 174.150 176.117 0.118 0.000 1.101 286 I CA -1.950 59.422 61.300 0.119 0.000 1.031 286 I CB 2.618 40.701 38.000 0.138 0.000 1.231 286 I HN -0.226 nan 8.210 nan 0.000 0.427 287 D N 4.230 124.731 120.400 0.167 0.000 2.392 287 D HA 0.402 5.046 4.640 0.005 0.000 0.228 287 D C 0.692 177.122 176.300 0.216 0.000 1.074 287 D CA -0.345 53.739 54.000 0.140 0.000 0.838 287 D CB 1.278 42.138 40.800 0.099 0.000 1.067 287 D HN 0.707 nan 8.370 nan 0.000 0.511 288 L N 2.978 124.275 121.223 0.123 0.000 2.141 288 L HA -0.090 4.254 4.340 0.005 0.000 0.209 288 L C 2.070 179.028 176.870 0.147 0.000 1.094 288 L CA 0.676 55.581 54.840 0.109 0.000 0.763 288 L CB -0.240 41.791 42.059 -0.048 0.000 0.908 288 L HN 0.320 nan 8.230 nan 0.000 0.437 289 K N -0.362 120.095 120.400 0.095 0.000 2.211 289 K HA -0.079 4.244 4.320 0.005 0.000 0.203 289 K C 2.253 178.902 176.600 0.082 0.000 1.050 289 K CA 0.895 57.223 56.287 0.068 0.000 0.945 289 K CB -0.194 32.328 32.500 0.036 0.000 0.732 289 K HN 0.110 nan 8.250 nan 0.000 0.451 290 S N -0.181 115.580 115.700 0.103 0.000 2.453 290 S HA -0.056 4.417 4.470 0.005 0.000 0.231 290 S C 0.233 174.821 174.600 -0.020 0.000 1.005 290 S CA 0.373 58.593 58.200 0.034 0.000 0.949 290 S CB -0.023 63.182 63.200 0.008 0.000 0.774 290 S HN 0.128 nan 8.310 nan 0.000 0.510 291 Y N 1.615 121.939 120.300 0.039 0.000 2.320 291 Y HA 0.505 5.058 4.550 0.004 0.000 0.324 291 Y C 0.617 176.553 175.900 0.061 0.000 1.190 291 Y CA -0.397 57.737 58.100 0.057 0.000 1.215 291 Y CB 0.868 39.373 38.460 0.075 0.000 1.221 291 Y HN 0.102 nan 8.280 nan 0.000 0.486 292 Q N 2.369 122.292 119.800 0.206 0.000 2.616 292 Q HA 0.334 4.677 4.340 0.005 0.000 0.250 292 Q C -1.595 174.518 176.000 0.189 0.000 0.991 292 Q CA -0.302 55.594 55.803 0.155 0.000 0.707 292 Q CB 1.121 29.917 28.738 0.096 0.000 1.247 292 Q HN 0.641 nan 8.270 nan 0.000 0.491 293 C N 2.196 121.626 119.300 0.217 0.000 2.225 293 C HA 0.223 4.687 4.460 0.005 0.000 0.323 293 C C 1.376 176.553 174.990 0.310 0.000 1.164 293 C CA -0.412 58.765 59.018 0.265 0.000 1.565 293 C CB -0.229 27.708 27.740 0.327 0.000 2.124 293 C HN 0.797 nan 8.230 nan 0.000 0.461 294 E N 0.558 120.916 120.200 0.264 0.000 2.447 294 E HA 0.006 4.359 4.350 0.005 0.000 0.195 294 E C 0.237 177.029 176.600 0.320 0.000 1.028 294 E CA 0.557 57.114 56.400 0.261 0.000 0.876 294 E CB 0.428 30.241 29.700 0.187 0.000 0.885 294 E HN 0.598 nan 8.360 nan 0.000 0.500 295 T N 1.235 115.952 114.554 0.272 0.000 2.809 295 T HA 0.427 4.780 4.350 0.005 0.000 0.284 295 T C -0.603 174.079 174.700 -0.031 0.000 0.992 295 T CA -0.431 61.767 62.100 0.164 0.000 0.957 295 T CB 1.645 70.644 68.868 0.218 0.000 0.942 295 T HN 0.007 nan 8.240 nan 0.000 0.439 296 I N 3.700 124.174 120.570 -0.160 0.000 2.404 296 I HA 0.594 4.767 4.170 0.005 0.000 0.293 296 I C -1.301 174.697 176.117 -0.198 0.000 0.992 296 I CA -1.218 59.855 61.300 -0.378 0.000 1.149 296 I CB 0.988 38.465 38.000 -0.872 0.000 1.315 296 I HN 0.592 nan 8.210 nan 0.000 0.446 297 F N 7.814 127.580 119.950 -0.306 0.000 2.420 297 F HA 0.625 5.155 4.527 0.005 0.000 0.342 297 F C -1.154 174.474 175.800 -0.286 0.000 1.113 297 F CA -0.333 57.513 58.000 -0.256 0.000 1.059 297 F CB 1.409 40.271 39.000 -0.229 0.000 1.128 297 F HN 0.110 nan 8.300 nan 0.000 0.475 298 V N 5.162 124.513 119.914 -0.938 0.000 2.623 298 V HA 0.278 4.401 4.120 0.005 0.000 0.304 298 V C -1.547 174.029 176.094 -0.864 0.000 1.054 298 V CA -0.562 61.301 62.300 -0.727 0.000 0.882 298 V CB 1.980 33.398 31.823 -0.674 0.000 1.002 298 V HN 0.718 nan 8.190 nan 0.000 0.424 299 D N 6.633 126.754 120.400 -0.465 0.000 2.405 299 D HA 0.474 5.118 4.640 0.005 0.000 0.264 299 D C -2.383 173.825 176.300 -0.153 0.000 1.240 299 D CA -1.041 52.799 54.000 -0.266 0.000 0.893 299 D CB 1.583 42.329 40.800 -0.091 0.000 1.198 299 D HN 0.353 nan 8.370 nan 0.000 0.514 300 P HA 0.504 nan 4.420 nan 0.000 0.281 300 P C -2.583 174.645 177.300 -0.120 0.000 1.281 300 P CA -1.364 61.646 63.100 -0.150 0.000 0.811 300 P CB 0.500 32.102 31.700 -0.163 0.000 1.154 301 P HA 0.282 nan 4.420 nan 0.000 0.277 301 P C 0.995 178.266 177.300 -0.047 0.000 1.276 301 P CA -0.356 62.668 63.100 -0.128 0.000 0.788 301 P CB 0.782 32.390 31.700 -0.153 0.000 1.114 302 R N -0.047 120.436 120.500 -0.027 0.000 2.154 302 R HA -0.145 4.199 4.340 0.005 0.000 0.248 302 R C 2.209 178.516 176.300 0.013 0.000 1.155 302 R CA 2.235 58.342 56.100 0.012 0.000 0.979 302 R CB -0.831 29.476 30.300 0.013 0.000 0.869 302 R HN 0.615 nan 8.270 nan 0.000 0.452 303 S N -0.641 115.053 115.700 -0.010 0.000 2.453 303 S HA 0.098 4.571 4.470 0.005 0.000 0.231 303 S C 1.219 175.820 174.600 0.003 0.000 1.005 303 S CA 0.264 58.459 58.200 -0.009 0.000 0.949 303 S CB -0.009 63.174 63.200 -0.028 0.000 0.774 303 S HN 0.635 nan 8.310 nan 0.000 0.510 304 G N 1.306 110.109 108.800 0.005 0.000 2.615 304 G HA2 -0.168 3.796 3.960 0.005 0.000 0.218 304 G HA3 -0.168 3.796 3.960 0.005 0.000 0.218 304 G C -0.630 174.256 174.900 -0.025 0.000 1.339 304 G CA -0.458 44.668 45.100 0.043 0.000 0.884 304 G HN 0.544 nan 8.290 nan 0.000 0.559 305 L N 2.036 123.241 121.223 -0.028 0.000 2.410 305 L HA 0.328 4.671 4.340 0.005 0.000 0.273 305 L C 0.882 177.731 176.870 -0.034 0.000 1.152 305 L CA -0.443 54.349 54.840 -0.081 0.000 0.855 305 L CB 0.440 42.422 42.059 -0.127 0.000 1.129 305 L HN 0.839 nan 8.230 nan 0.000 0.463 306 D N 1.250 121.628 120.400 -0.036 0.000 2.371 306 D HA 0.019 4.663 4.640 0.005 0.000 0.242 306 D C 0.998 177.293 176.300 -0.008 0.000 1.218 306 D CA -0.440 53.550 54.000 -0.017 0.000 0.945 306 D CB 0.719 41.510 40.800 -0.015 0.000 1.137 306 D HN 0.506 nan 8.370 nan 0.000 0.464 307 S N -0.064 115.636 115.700 0.002 0.000 2.399 307 S HA -0.189 4.285 4.470 0.005 0.000 0.231 307 S C 1.487 176.095 174.600 0.013 0.000 1.022 307 S CA 0.707 58.912 58.200 0.009 0.000 0.983 307 S CB -0.422 62.786 63.200 0.012 0.000 0.803 307 S HN 0.586 nan 8.310 nan 0.000 0.480 308 E N 1.297 121.506 120.200 0.015 0.000 2.031 308 E HA -0.108 4.245 4.350 0.005 0.000 0.193 308 E C 2.143 178.757 176.600 0.024 0.000 0.994 308 E CA 1.668 58.082 56.400 0.024 0.000 0.800 308 E CB -0.517 29.201 29.700 0.030 0.000 0.752 308 E HN 0.523 nan 8.360 nan 0.000 0.447 309 T N 1.037 115.597 114.554 0.010 0.000 2.881 309 T HA -0.143 4.210 4.350 0.005 0.000 0.270 309 T C 1.720 176.404 174.700 -0.027 0.000 1.068 309 T CA 1.040 63.134 62.100 -0.009 0.000 1.131 309 T CB -0.107 68.742 68.868 -0.032 0.000 0.871 309 T HN 0.226 nan 8.240 nan 0.000 0.479 310 E N 1.116 121.304 120.200 -0.020 0.000 2.023 310 E HA -0.164 4.190 4.350 0.005 0.000 0.196 310 E C 2.244 178.848 176.600 0.007 0.000 1.003 310 E CA 1.154 57.544 56.400 -0.018 0.000 0.809 310 E CB 0.027 29.726 29.700 -0.002 0.000 0.755 310 E HN 0.409 nan 8.360 nan 0.000 0.449 311 K N 0.114 120.530 120.400 0.027 0.000 2.103 311 K HA -0.173 4.151 4.320 0.005 0.000 0.207 311 K C 2.245 178.889 176.600 0.073 0.000 1.048 311 K CA 1.305 57.622 56.287 0.049 0.000 0.930 311 K CB -0.214 32.312 32.500 0.045 0.000 0.716 311 K HN 0.274 nan 8.250 nan 0.000 0.444 312 M N 1.332 120.976 119.600 0.073 0.000 2.117 312 M HA -0.146 4.338 4.480 0.005 0.000 0.262 312 M C 2.209 178.634 176.300 0.209 0.000 1.065 312 M CA 1.693 57.068 55.300 0.125 0.000 1.114 312 M CB -0.105 32.554 32.600 0.098 0.000 1.361 312 M HN 0.092 nan 8.290 nan 0.000 0.408 313 V N -1.870 118.103 119.914 0.099 0.000 2.548 313 V HA -0.185 3.938 4.120 0.005 0.000 0.249 313 V C 1.786 177.993 176.094 0.189 0.000 1.055 313 V CA 1.306 63.651 62.300 0.075 0.000 1.065 313 V CB -1.261 30.481 31.823 -0.135 0.000 0.681 313 V HN 0.508 nan 8.190 nan 0.000 0.462 314 Q N 0.773 120.651 119.800 0.130 0.000 2.297 314 Q HA -0.123 4.220 4.340 0.005 0.000 0.208 314 Q C 2.409 178.573 176.000 0.274 0.000 0.981 314 Q CA 1.653 57.580 55.803 0.208 0.000 0.876 314 Q CB -0.459 28.375 28.738 0.160 0.000 0.921 314 Q HN 0.816 nan 8.270 nan 0.000 0.446 315 A N 0.050 123.006 122.820 0.225 0.000 2.024 315 A HA -0.148 4.175 4.320 0.005 0.000 0.220 315 A C 0.301 177.872 177.584 -0.021 0.000 1.164 315 A CA 0.998 53.067 52.037 0.053 0.000 0.643 315 A CB -0.293 18.654 19.000 -0.087 0.000 0.806 315 A HN 0.298 nan 8.150 nan 0.000 0.451 316 Y N -1.579 118.801 120.300 0.133 0.000 2.352 316 Y HA 0.349 4.902 4.550 0.005 0.000 0.326 316 Y C -1.458 174.586 175.900 0.239 0.000 1.166 316 Y CA -2.298 55.886 58.100 0.139 0.000 1.182 316 Y CB 0.914 39.428 38.460 0.090 0.000 1.216 316 Y HN -0.006 nan 8.280 nan 0.000 0.474 317 P HA -0.072 nan 4.420 nan 0.000 0.217 317 P C -0.452 177.020 177.300 0.286 0.000 1.150 317 P CA 1.443 64.672 63.100 0.215 0.000 0.832 317 P CB 0.398 32.181 31.700 0.139 0.000 0.787 318 R N -0.113 120.559 120.500 0.287 0.000 2.476 318 R HA 0.504 4.847 4.340 0.005 0.000 0.305 318 R C -0.622 175.767 176.300 0.149 0.000 0.965 318 R CA -0.545 55.691 56.100 0.226 0.000 0.867 318 R CB 1.723 32.138 30.300 0.192 0.000 1.176 318 R HN 0.028 nan 8.270 nan 0.000 0.447 319 I N 4.202 124.817 120.570 0.075 0.000 2.339 319 I HA 0.251 4.425 4.170 0.005 0.000 0.290 319 I C -0.724 175.396 176.117 0.005 0.000 0.994 319 I CA -0.987 60.291 61.300 -0.037 0.000 1.191 319 I CB 1.514 39.425 38.000 -0.149 0.000 1.343 319 I HN 0.247 nan 8.210 nan 0.000 0.458 320 L N 8.336 129.543 121.223 -0.027 0.000 2.276 320 L HA 0.403 4.747 4.340 0.005 0.000 0.286 320 L C -1.279 175.444 176.870 -0.244 0.000 1.024 320 L CA -0.383 54.455 54.840 -0.004 0.000 0.826 320 L CB 0.658 42.806 42.059 0.148 0.000 1.211 320 L HN 0.366 nan 8.230 nan 0.000 0.422 321 Y N 6.235 126.381 120.300 -0.256 0.000 2.338 321 Y HA 0.542 5.096 4.550 0.006 0.000 0.328 321 Y C -0.744 175.012 175.900 -0.241 0.000 0.965 321 Y CA -1.571 56.329 58.100 -0.334 0.000 1.208 321 Y CB 0.991 39.325 38.460 -0.209 0.000 1.132 321 Y HN 0.451 nan 8.280 nan 0.000 0.469 322 I N 4.675 125.243 120.570 -0.003 0.000 2.377 322 I HA 0.327 4.500 4.170 0.005 0.000 0.293 322 I C -0.097 176.109 176.117 0.148 0.000 0.987 322 I CA -0.531 60.784 61.300 0.026 0.000 1.185 322 I CB 1.647 39.574 38.000 -0.121 0.000 1.341 322 I HN 0.493 nan 8.210 nan 0.000 0.455 323 S N 4.507 120.267 115.700 0.100 0.000 2.536 323 S HA 0.373 4.846 4.470 0.005 0.000 0.298 323 S C 0.140 174.823 174.600 0.138 0.000 1.083 323 S CA -0.730 57.536 58.200 0.111 0.000 0.995 323 S CB 1.282 64.444 63.200 -0.063 0.000 1.058 323 S HN 0.803 nan 8.310 nan 0.000 0.488 324 C N 2.813 122.211 119.300 0.163 0.000 2.760 324 C HA 0.637 5.100 4.460 0.005 0.000 0.293 324 C C -0.025 175.087 174.990 0.204 0.000 1.383 324 C CA -0.737 58.432 59.018 0.252 0.000 1.771 324 C CB -1.961 25.957 27.740 0.298 0.000 2.353 324 C HN 0.659 nan 8.230 nan 0.000 0.578 325 N N 0.889 119.666 118.700 0.130 0.000 2.812 325 N HA 0.286 5.029 4.740 0.005 0.000 0.262 325 N C -2.648 172.880 175.510 0.030 0.000 1.241 325 N CA -1.030 52.074 53.050 0.090 0.000 0.854 325 N CB 1.668 40.199 38.487 0.073 0.000 1.506 325 N HN -0.063 nan 8.380 nan 0.000 0.576 326 P HA 0.008 nan 4.420 nan 0.000 0.225 326 P C 1.010 178.294 177.300 -0.027 0.000 1.156 326 P CA 0.665 63.745 63.100 -0.032 0.000 0.787 326 P CB 0.700 32.387 31.700 -0.021 0.000 0.802 327 E N -0.025 120.176 120.200 0.001 0.000 2.049 327 E HA -0.200 4.153 4.350 0.005 0.000 0.198 327 E C 1.721 178.323 176.600 0.003 0.000 1.007 327 E CA 2.424 58.829 56.400 0.008 0.000 0.809 327 E CB -0.391 29.316 29.700 0.011 0.000 0.749 327 E HN 0.277 nan 8.360 nan 0.000 0.450 328 T N -0.770 113.785 114.554 0.002 0.000 3.023 328 T HA -0.094 4.259 4.350 0.005 0.000 0.266 328 T C 1.815 176.508 174.700 -0.011 0.000 1.093 328 T CA 0.721 62.827 62.100 0.010 0.000 1.129 328 T CB -0.124 68.763 68.868 0.032 0.000 0.899 328 T HN 0.115 nan 8.240 nan 0.000 0.491 329 L N 0.990 122.160 121.223 -0.088 0.000 2.093 329 L HA 0.158 4.501 4.340 0.005 0.000 0.208 329 L C 2.375 179.097 176.870 -0.247 0.000 1.085 329 L CA 1.017 55.688 54.840 -0.283 0.000 0.755 329 L CB -1.064 40.712 42.059 -0.472 0.000 0.904 329 L HN 0.388 nan 8.230 nan 0.000 0.435 330 C N -0.490 118.728 119.300 -0.136 0.000 2.450 330 C HA -0.063 4.400 4.460 0.005 0.000 0.279 330 C C 2.738 177.702 174.990 -0.042 0.000 1.335 330 C CA 0.539 59.508 59.018 -0.082 0.000 1.749 330 C CB -0.714 27.096 27.740 0.116 0.000 1.963 330 C HN 0.538 nan 8.230 nan 0.000 0.501 331 K N 1.331 121.727 120.400 -0.006 0.000 2.002 331 K HA -0.150 4.173 4.320 0.005 0.000 0.209 331 K C 1.766 178.355 176.600 -0.018 0.000 1.048 331 K CA 1.498 57.796 56.287 0.019 0.000 0.930 331 K CB -0.358 32.156 32.500 0.023 0.000 0.714 331 K HN 0.411 nan 8.250 nan 0.000 0.438 332 N N 1.254 119.936 118.700 -0.030 0.000 2.060 332 N HA -0.204 4.540 4.740 0.005 0.000 0.195 332 N C 1.732 177.175 175.510 -0.111 0.000 1.028 332 N CA 1.029 54.067 53.050 -0.019 0.000 0.861 332 N CB -0.377 38.166 38.487 0.094 0.000 1.029 332 N HN 0.112 nan 8.380 nan 0.000 0.428 333 L N 1.905 122.956 121.223 -0.287 0.000 2.362 333 L HA -0.066 4.278 4.340 0.005 0.000 0.219 333 L C 1.928 178.486 176.870 -0.519 0.000 1.134 333 L CA 1.190 55.675 54.840 -0.592 0.000 0.807 333 L CB -0.588 40.766 42.059 -1.174 0.000 0.927 333 L HN 0.191 nan 8.230 nan 0.000 0.447 334 E N -1.660 118.443 120.200 -0.162 0.000 2.110 334 E HA -0.178 4.175 4.350 0.005 0.000 0.193 334 E C 1.871 178.530 176.600 0.098 0.000 0.988 334 E CA 1.674 58.173 56.400 0.165 0.000 0.804 334 E CB -0.008 29.801 29.700 0.182 0.000 0.745 334 E HN 0.456 nan 8.360 nan 0.000 0.458 335 T N 0.911 115.482 114.554 0.028 0.000 2.781 335 T HA 0.016 4.370 4.350 0.005 0.000 0.252 335 T C 1.886 176.606 174.700 0.034 0.000 1.039 335 T CA 0.436 62.558 62.100 0.036 0.000 1.147 335 T CB -0.125 68.759 68.868 0.026 0.000 0.865 335 T HN 0.059 nan 8.240 nan 0.000 0.423 336 L N 2.026 123.240 121.223 -0.015 0.000 2.187 336 L HA -0.113 4.230 4.340 0.005 0.000 0.213 336 L C 2.818 179.719 176.870 0.053 0.000 1.100 336 L CA 1.292 56.128 54.840 -0.007 0.000 0.765 336 L CB -0.804 41.205 42.059 -0.084 0.000 0.904 336 L HN 0.409 nan 8.230 nan 0.000 0.437 337 S N -0.935 114.781 115.700 0.025 0.000 2.406 337 S HA -0.201 4.272 4.470 0.005 0.000 0.228 337 S C 1.800 176.485 174.600 0.142 0.000 1.020 337 S CA 0.599 58.865 58.200 0.109 0.000 0.965 337 S CB -0.277 63.056 63.200 0.222 0.000 0.798 337 S HN 0.474 nan 8.310 nan 0.000 0.488 338 Q N 1.147 121.022 119.800 0.125 0.000 2.112 338 Q HA -0.133 4.210 4.340 0.005 0.000 0.206 338 Q C 2.529 178.587 176.000 0.098 0.000 0.987 338 Q CA 2.077 57.942 55.803 0.104 0.000 0.858 338 Q CB -0.580 28.211 28.738 0.088 0.000 0.905 338 Q HN 0.920 nan 8.270 nan 0.000 0.420 339 T N -3.300 111.337 114.554 0.139 0.000 3.037 339 T HA 0.050 4.403 4.350 0.005 0.000 0.252 339 T C 0.173 174.885 174.700 0.021 0.000 1.073 339 T CA 0.031 62.195 62.100 0.107 0.000 1.091 339 T CB 0.152 69.132 68.868 0.185 0.000 0.935 339 T HN 0.110 nan 8.240 nan 0.000 0.488 340 H N 0.428 119.526 119.070 0.048 0.000 2.797 340 H HA 0.751 5.310 4.556 0.005 0.000 0.372 340 H C 0.021 175.382 175.328 0.055 0.000 1.168 340 H CA -0.532 55.546 56.048 0.051 0.000 1.163 340 H CB 1.452 31.245 29.762 0.051 0.000 1.778 340 H HN 0.352 nan 8.280 nan 0.000 0.551 341 K N 0.904 121.409 120.400 0.175 0.000 2.156 341 K HA 0.632 4.955 4.320 0.005 0.000 0.254 341 K C -0.546 176.134 176.600 0.132 0.000 0.950 341 K CA -0.866 55.499 56.287 0.130 0.000 0.849 341 K CB 0.849 33.403 32.500 0.089 0.000 1.100 341 K HN 0.460 nan 8.250 nan 0.000 0.434 342 V N 2.881 122.865 119.914 0.116 0.000 2.439 342 V HA 0.071 4.194 4.120 0.005 0.000 0.271 342 V C 1.147 177.303 176.094 0.103 0.000 1.040 342 V CA 0.142 62.506 62.300 0.107 0.000 1.002 342 V CB 0.647 32.532 31.823 0.103 0.000 1.000 342 V HN 1.102 nan 8.190 nan 0.000 0.477 343 E N 4.178 124.443 120.200 0.109 0.000 2.079 343 E HA 0.183 4.536 4.350 0.005 0.000 0.191 343 E C 0.866 177.533 176.600 0.112 0.000 0.961 343 E CA 0.776 57.234 56.400 0.097 0.000 0.823 343 E CB 0.430 30.182 29.700 0.086 0.000 0.789 343 E HN 0.656 nan 8.360 nan 0.000 0.459 344 R N -0.532 120.062 120.500 0.156 0.000 2.771 344 R HA 0.553 4.896 4.340 0.005 0.000 0.274 344 R C -1.794 174.708 176.300 0.336 0.000 0.987 344 R CA -1.023 55.219 56.100 0.238 0.000 0.908 344 R CB 1.895 32.326 30.300 0.219 0.000 1.213 344 R HN 0.003 nan 8.270 nan 0.000 0.468 345 L N 1.320 122.745 121.223 0.336 0.000 2.516 345 L HA 0.709 5.052 4.340 0.005 0.000 0.267 345 L C -1.693 175.199 176.870 0.037 0.000 0.957 345 L CA -0.152 54.788 54.840 0.167 0.000 0.860 345 L CB 2.001 44.103 42.059 0.072 0.000 1.265 345 L HN 0.810 nan 8.230 nan 0.000 0.403 346 A N 4.215 126.870 122.820 -0.275 0.000 2.414 346 A HA 0.798 5.121 4.320 0.005 0.000 0.306 346 A C -1.909 175.248 177.584 -0.713 0.000 1.054 346 A CA -0.528 51.121 52.037 -0.646 0.000 0.724 346 A CB 1.596 19.722 19.000 -1.456 0.000 1.267 346 A HN 0.675 nan 8.150 nan 0.000 0.418 347 L N 1.969 122.847 121.223 -0.575 0.000 2.295 347 L HA 0.820 5.163 4.340 0.005 0.000 0.285 347 L C -1.628 174.942 176.870 -0.501 0.000 1.035 347 L CA -0.591 53.985 54.840 -0.440 0.000 0.806 347 L CB 0.416 42.337 42.059 -0.230 0.000 1.214 347 L HN 0.495 nan 8.230 nan 0.000 0.426 348 F N 3.020 122.946 119.950 -0.041 0.000 2.477 348 F HA 0.302 4.833 4.527 0.006 0.000 0.335 348 F C 0.159 175.908 175.800 -0.085 0.000 1.130 348 F CA -0.889 57.088 58.000 -0.039 0.000 0.948 348 F CB 1.273 40.194 39.000 -0.132 0.000 1.154 348 F HN 0.413 nan 8.300 nan 0.000 0.439 349 D N 2.706 123.152 120.400 0.076 0.000 2.619 349 D HA 0.033 4.676 4.640 0.005 0.000 0.224 349 D C 1.116 177.315 176.300 -0.168 0.000 1.133 349 D CA 0.279 54.258 54.000 -0.036 0.000 1.017 349 D CB 0.434 41.223 40.800 -0.018 0.000 1.077 349 D HN 0.690 nan 8.370 nan 0.000 0.503 350 Q N 1.484 121.088 119.800 -0.326 0.000 2.245 350 Q HA -0.016 4.327 4.340 0.005 0.000 0.201 350 Q C -0.113 175.411 176.000 -0.793 0.000 0.955 350 Q CA 0.938 56.337 55.803 -0.675 0.000 0.870 350 Q CB 0.160 28.295 28.738 -1.004 0.000 0.945 350 Q HN 0.282 nan 8.270 nan 0.000 0.461 351 F N 1.485 121.419 119.950 -0.026 0.000 2.438 351 F HA 0.473 5.003 4.527 0.005 0.000 0.315 351 F C -2.257 173.508 175.800 -0.059 0.000 1.258 351 F CA -3.204 54.799 58.000 0.005 0.000 1.180 351 F CB 0.499 39.565 39.000 0.110 0.000 1.412 351 F HN -0.046 nan 8.300 nan 0.000 0.544 352 P HA 0.003 nan 4.420 nan 0.000 0.268 352 P C -0.317 176.942 177.300 -0.069 0.000 1.208 352 P CA 0.380 63.286 63.100 -0.324 0.000 0.777 352 P CB 0.217 31.497 31.700 -0.700 0.000 0.875 353 Y N -2.523 117.862 120.300 0.141 0.000 4.604 353 Y HA -0.277 4.276 4.550 0.005 0.000 0.230 353 Y C 0.923 176.956 175.900 0.222 0.000 1.066 353 Y CA 0.922 59.113 58.100 0.151 0.000 1.990 353 Y CB -2.780 35.757 38.460 0.129 0.000 1.619 353 Y HN 0.517 nan 8.280 nan 0.000 0.649 354 T N -5.187 109.580 114.554 0.355 0.000 2.831 354 T HA 0.478 4.831 4.350 0.005 0.000 0.287 354 T C 0.369 175.271 174.700 0.338 0.000 1.070 354 T CA -0.138 62.251 62.100 0.482 0.000 1.010 354 T CB 1.789 70.958 68.868 0.501 0.000 1.264 354 T HN 0.212 nan 8.240 nan 0.000 0.532 355 H N -0.839 118.299 119.070 0.112 0.000 2.547 355 H HA 0.213 4.773 4.556 0.005 0.000 0.272 355 H C 0.704 175.958 175.328 -0.123 0.000 0.989 355 H CA 0.401 56.335 56.048 -0.190 0.000 1.214 355 H CB -0.096 29.365 29.762 -0.501 0.000 1.389 355 H HN 0.490 nan 8.280 nan 0.000 0.577 356 H N 0.470 119.636 119.070 0.161 0.000 2.707 356 H HA 0.172 4.731 4.556 0.006 0.000 0.359 356 H C -0.053 175.422 175.328 0.245 0.000 1.113 356 H CA 0.480 56.612 56.048 0.139 0.000 1.422 356 H CB 0.776 30.485 29.762 -0.089 0.000 1.443 356 H HN 0.297 nan 8.280 nan 0.000 0.591 357 M N 2.171 121.983 119.600 0.353 0.000 2.386 357 M HA 0.211 4.694 4.480 0.005 0.000 0.293 357 M C -0.509 175.976 176.300 0.307 0.000 1.120 357 M CA -0.864 54.591 55.300 0.258 0.000 0.909 357 M CB 2.824 35.472 32.600 0.081 0.000 1.661 357 M HN 0.433 nan 8.290 nan 0.000 0.452 358 Q N 1.852 121.803 119.800 0.252 0.000 2.226 358 Q HA 0.814 5.157 4.340 0.005 0.000 0.256 358 Q C -1.137 174.987 176.000 0.207 0.000 0.962 358 Q CA -0.246 55.703 55.803 0.243 0.000 0.887 358 Q CB 1.768 30.601 28.738 0.158 0.000 1.282 358 Q HN 0.931 nan 8.270 nan 0.000 0.449 359 C N -0.648 118.787 119.300 0.225 0.000 3.259 359 C HA 1.033 5.496 4.460 0.005 0.000 0.344 359 C C -0.432 174.613 174.990 0.091 0.000 1.401 359 C CA -0.340 58.719 59.018 0.067 0.000 1.219 359 C CB 0.971 28.664 27.740 -0.077 0.000 1.521 359 C HN 0.979 nan 8.230 nan 0.000 0.455 360 G N -0.348 108.377 108.800 -0.124 0.000 2.746 360 G HA2 0.691 4.655 3.960 0.005 0.000 0.297 360 G HA3 0.691 4.655 3.960 0.005 0.000 0.297 360 G C -2.150 172.745 174.900 -0.008 0.000 1.426 360 G CA -0.408 44.636 45.100 -0.094 0.000 0.989 360 G HN 1.465 nan 8.290 nan 0.000 0.520 361 V N 1.596 121.633 119.914 0.204 0.000 2.760 361 V HA 0.666 4.789 4.120 0.005 0.000 0.309 361 V C -1.167 175.116 176.094 0.316 0.000 1.077 361 V CA -0.814 61.619 62.300 0.221 0.000 0.910 361 V CB 1.993 33.815 31.823 -0.002 0.000 1.008 361 V HN 0.817 nan 8.190 nan 0.000 0.424 362 L N 6.950 128.342 121.223 0.283 0.000 2.316 362 L HA 0.660 5.003 4.340 0.005 0.000 0.280 362 L C -1.123 175.827 176.870 0.133 0.000 1.006 362 L CA 0.149 55.092 54.840 0.173 0.000 0.836 362 L CB 1.158 43.274 42.059 0.095 0.000 1.221 362 L HN 0.546 nan 8.230 nan 0.000 0.418 363 L N 4.816 126.107 121.223 0.113 0.000 2.296 363 L HA 0.618 4.962 4.340 0.005 0.000 0.286 363 L C -0.100 176.906 176.870 0.226 0.000 1.023 363 L CA -0.439 54.481 54.840 0.134 0.000 0.812 363 L CB 1.662 43.753 42.059 0.052 0.000 1.223 363 L HN 0.536 nan 8.230 nan 0.000 0.421 364 T N 1.593 116.290 114.554 0.239 0.000 2.823 364 T HA 0.523 4.876 4.350 0.005 0.000 0.279 364 T C 0.271 175.057 174.700 0.143 0.000 0.998 364 T CA -0.589 61.646 62.100 0.224 0.000 0.994 364 T CB 1.808 70.746 68.868 0.117 0.000 0.960 364 T HN 0.677 nan 8.240 nan 0.000 0.448 365 A N 3.793 126.592 122.820 -0.035 0.000 2.573 365 A HA 0.140 4.463 4.320 0.005 0.000 0.250 365 A C 0.780 178.249 177.584 -0.192 0.000 1.049 365 A CA 0.273 52.050 52.037 -0.434 0.000 0.767 365 A CB -0.287 18.535 19.000 -0.296 0.000 0.965 365 A HN 0.823 nan 8.150 nan 0.000 0.514 366 K N 0.000 120.285 120.400 -0.192 0.000 2.780 366 K HA 0.000 4.323 4.320 0.005 0.000 0.191 366 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 366 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543