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 3c5m_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKGDVITLNF ETFVDSDTQV KVTRLTPTDI ICHRNYFYQK CFTQDGKKLL DATA SEQUENCE FAGDFDGNRN YYLLNLETQQ AVQLTEGKGD NTFGGFISTD ERAFFYVKNE DATA SEQUENCE LNLXKVDLET LEEQVIYTVD EEWKGYGTWV ANSDCTKLVG IEILKRDWQP DATA SEQUENCE LTSWEKFAEF YHTNPTCRLI KVDIETGELE VIHQDTAWLG HPIYRPFDDS DATA SEQUENCE TVGFCHEGPH DLVDARXWLV NEDGSNVRKI KEHAEGESCT HEFWIPDGSA DATA SEQUENCE XAYVSYFKGQ TDRVIYKANP ETLENEEVXV XPPCSHLXSN FDGSLXVGDG DATA SEQUENCE CDAPVXXXXX XXXNIENDPF LYVLNTKAKS AQKLCKHSTS WDVLDGDRQI DATA SEQUENCE THPHPSFTPN DDGVLFTSDF EGVPAIYIAD VPESYK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.553 177.584 -0.052 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 K N 1.035 121.394 120.400 -0.069 0.000 2.504 3 K HA 0.285 4.606 4.320 0.001 0.000 0.278 3 K C 1.295 177.848 176.600 -0.078 0.000 1.025 3 K CA 2.089 58.319 56.287 -0.096 0.000 1.093 3 K CB -0.093 32.363 32.500 -0.074 0.000 0.873 3 K HN 2.251 nan 8.250 nan 0.000 0.483 4 G N 3.415 112.157 108.800 -0.096 0.000 2.284 4 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 4 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 4 G C -0.262 174.603 174.900 -0.058 0.000 1.009 4 G CA 0.026 45.083 45.100 -0.070 0.000 0.625 4 G HN 0.724 nan 8.290 nan 0.000 0.501 5 D N 0.465 120.835 120.400 -0.049 0.000 2.364 5 D HA 0.431 5.072 4.640 0.001 0.000 0.236 5 D C 0.562 176.845 176.300 -0.028 0.000 1.221 5 D CA 0.564 54.546 54.000 -0.029 0.000 0.891 5 D CB 1.524 42.320 40.800 -0.006 0.000 1.190 5 D HN 0.330 nan 8.370 nan 0.000 0.449 6 V N 1.291 121.185 119.914 -0.033 0.000 2.680 6 V HA 0.511 4.632 4.120 0.001 0.000 0.309 6 V C 0.125 176.170 176.094 -0.082 0.000 1.052 6 V CA -0.859 61.412 62.300 -0.048 0.000 0.908 6 V CB 1.807 33.601 31.823 -0.049 0.000 1.001 6 V HN 0.393 nan 8.190 nan 0.000 0.431 7 I N -0.048 120.441 120.570 -0.136 0.000 2.533 7 I HA 0.670 4.840 4.170 0.001 0.000 0.290 7 I C -0.412 175.588 176.117 -0.194 0.000 1.056 7 I CA -0.388 60.784 61.300 -0.213 0.000 1.057 7 I CB 2.334 40.057 38.000 -0.462 0.000 1.240 7 I HN 0.431 nan 8.210 nan 0.000 0.423 8 T N 7.182 121.642 114.554 -0.157 0.000 2.744 8 T HA 0.581 4.932 4.350 0.001 0.000 0.291 8 T C 0.074 174.679 174.700 -0.158 0.000 0.957 8 T CA -0.319 61.691 62.100 -0.150 0.000 1.002 8 T CB 0.843 69.639 68.868 -0.119 0.000 0.919 8 T HN 0.374 nan 8.240 nan 0.000 0.468 9 L N 3.215 124.323 121.223 -0.192 0.000 2.358 9 L HA 0.588 4.929 4.340 0.001 0.000 0.268 9 L C 0.154 176.887 176.870 -0.229 0.000 1.032 9 L CA -1.232 53.516 54.840 -0.153 0.000 0.805 9 L CB 0.963 42.983 42.059 -0.065 0.000 1.253 9 L HN 0.445 nan 8.230 nan 0.000 0.452 10 N N 0.501 119.145 118.700 -0.092 0.000 2.392 10 N HA 0.439 5.180 4.740 0.001 0.000 0.283 10 N C -1.329 174.273 175.510 0.153 0.000 1.003 10 N CA -0.176 52.836 53.050 -0.064 0.000 0.892 10 N CB 1.080 39.559 38.487 -0.013 0.000 1.193 10 N HN 0.325 nan 8.380 nan 0.000 0.487 11 F N 0.697 120.627 119.950 -0.033 0.000 2.391 11 F HA 0.251 4.778 4.527 0.001 0.000 0.359 11 F C 0.858 176.665 175.800 0.011 0.000 1.122 11 F CA -0.759 57.225 58.000 -0.027 0.000 1.120 11 F CB 1.163 40.149 39.000 -0.024 0.000 1.142 11 F HN 0.257 nan 8.300 nan 0.000 0.483 12 E N 3.164 123.495 120.200 0.218 0.000 2.145 12 E HA 0.301 4.652 4.350 0.001 0.000 0.270 12 E C -1.212 175.533 176.600 0.240 0.000 0.906 12 E CA -0.537 55.977 56.400 0.191 0.000 0.761 12 E CB 1.533 31.328 29.700 0.159 0.000 1.116 12 E HN 0.454 nan 8.360 nan 0.000 0.408 13 T N 4.997 119.677 114.554 0.209 0.000 2.824 13 T HA 0.497 4.848 4.350 0.001 0.000 0.280 13 T C -0.722 174.129 174.700 0.252 0.000 0.995 13 T CA -0.509 61.696 62.100 0.175 0.000 1.009 13 T CB 0.219 69.133 68.868 0.077 0.000 0.955 13 T HN 0.400 nan 8.240 nan 0.000 0.452 14 F N 0.272 120.279 119.950 0.095 0.000 2.620 14 F HA 0.874 5.402 4.527 0.001 0.000 0.320 14 F C -1.228 174.610 175.800 0.065 0.000 1.069 14 F CA -1.657 56.392 58.000 0.082 0.000 0.953 14 F CB 0.672 39.734 39.000 0.104 0.000 1.322 14 F HN 0.234 nan 8.300 nan 0.000 0.479 15 V N 1.562 121.558 119.914 0.135 0.000 2.427 15 V HA 0.198 4.319 4.120 0.001 0.000 0.286 15 V C -0.346 175.807 176.094 0.098 0.000 1.034 15 V CA -0.769 61.542 62.300 0.019 0.000 0.893 15 V CB 1.216 33.066 31.823 0.045 0.000 0.982 15 V HN 0.851 nan 8.190 nan 0.000 0.452 16 D N 3.179 123.577 120.400 -0.003 0.000 2.417 16 D HA -0.015 4.626 4.640 0.001 0.000 0.250 16 D C 1.368 177.703 176.300 0.059 0.000 1.166 16 D CA 0.443 54.473 54.000 0.050 0.000 0.881 16 D CB 1.487 42.282 40.800 -0.008 0.000 1.164 16 D HN 0.712 nan 8.370 nan 0.000 0.467 17 S N 2.799 118.539 115.700 0.067 0.000 2.469 17 S HA -0.173 4.298 4.470 0.001 0.000 0.238 17 S C 0.844 175.474 174.600 0.049 0.000 0.998 17 S CA 0.832 59.062 58.200 0.051 0.000 0.957 17 S CB 0.206 63.427 63.200 0.036 0.000 0.764 17 S HN 0.467 nan 8.310 nan 0.000 0.514 18 D N 0.926 121.370 120.400 0.074 0.000 2.388 18 D HA 0.118 4.758 4.640 0.001 0.000 0.208 18 D C 1.816 178.139 176.300 0.038 0.000 1.035 18 D CA 1.404 55.456 54.000 0.088 0.000 0.875 18 D CB 0.196 41.132 40.800 0.226 0.000 0.984 18 D HN 0.692 nan 8.370 nan 0.000 0.508 19 T N -3.376 111.200 114.554 0.037 0.000 3.004 19 T HA 0.143 4.493 4.350 0.001 0.000 0.266 19 T C 0.768 175.464 174.700 -0.007 0.000 0.986 19 T CA -0.086 62.011 62.100 -0.005 0.000 0.902 19 T CB 0.797 69.659 68.868 -0.011 0.000 1.118 19 T HN -0.253 nan 8.240 nan 0.000 0.522 20 Q N -0.021 119.781 119.800 0.003 0.000 2.305 20 Q HA -0.135 4.206 4.340 0.001 0.000 0.203 20 Q C 0.139 176.128 176.000 -0.018 0.000 0.663 20 Q CA 0.883 56.685 55.803 -0.002 0.000 1.389 20 Q CB -2.533 26.203 28.738 -0.003 0.000 1.566 20 Q HN 0.616 nan 8.270 nan 0.000 0.755 21 V N 1.500 121.398 119.914 -0.026 0.000 2.763 21 V HA -0.015 4.106 4.120 0.001 0.000 0.306 21 V C 1.011 177.054 176.094 -0.085 0.000 1.059 21 V CA 0.346 62.623 62.300 -0.038 0.000 1.138 21 V CB 0.949 32.755 31.823 -0.027 0.000 0.940 21 V HN 0.102 nan 8.190 nan 0.000 0.489 22 K N 3.093 123.444 120.400 -0.082 0.000 2.298 22 K HA 0.526 4.847 4.320 0.001 0.000 0.280 22 K C -0.912 175.568 176.600 -0.199 0.000 1.032 22 K CA -0.270 55.935 56.287 -0.137 0.000 0.958 22 K CB 1.313 33.769 32.500 -0.073 0.000 0.978 22 K HN 0.455 nan 8.250 nan 0.000 0.472 23 V N 1.967 121.633 119.914 -0.413 0.000 2.638 23 V HA 0.247 4.367 4.120 0.001 0.000 0.306 23 V C -0.330 175.533 176.094 -0.385 0.000 1.052 23 V CA -0.824 61.209 62.300 -0.446 0.000 0.885 23 V CB 1.961 33.331 31.823 -0.754 0.000 0.999 23 V HN 0.851 nan 8.190 nan 0.000 0.424 24 T N 4.828 119.326 114.554 -0.095 0.000 2.824 24 T HA 0.503 4.854 4.350 0.001 0.000 0.282 24 T C -0.499 174.213 174.700 0.019 0.000 0.993 24 T CA -0.654 61.448 62.100 0.004 0.000 0.967 24 T CB 1.178 70.008 68.868 -0.063 0.000 0.960 24 T HN 0.691 nan 8.240 nan 0.000 0.441 25 R N 5.055 125.602 120.500 0.079 0.000 2.221 25 R HA 0.310 4.651 4.340 0.001 0.000 0.327 25 R C 0.623 176.716 176.300 -0.344 0.000 1.033 25 R CA -0.771 55.177 56.100 -0.252 0.000 0.887 25 R CB 0.524 30.737 30.300 -0.145 0.000 1.057 25 R HN 0.564 nan 8.270 nan 0.000 0.455 26 L N 2.454 123.356 121.223 -0.536 0.000 2.202 26 L HA 0.056 4.396 4.340 0.001 0.000 0.205 26 L C 1.275 178.032 176.870 -0.189 0.000 1.083 26 L CA 1.193 55.715 54.840 -0.531 0.000 0.790 26 L CB -1.013 40.633 42.059 -0.688 0.000 0.942 26 L HN 0.664 nan 8.230 nan 0.000 0.452 27 T N -2.207 112.157 114.554 -0.316 0.000 2.943 27 T HA 0.537 4.887 4.350 0.001 0.000 0.284 27 T C -2.590 172.031 174.700 -0.132 0.000 1.015 27 T CA -2.070 59.925 62.100 -0.176 0.000 1.042 27 T CB 1.659 70.383 68.868 -0.238 0.000 1.055 27 T HN -0.183 nan 8.240 nan 0.000 0.500 28 P HA 0.159 nan 4.420 nan 0.000 0.268 28 P C 0.801 178.026 177.300 -0.124 0.000 1.208 28 P CA -0.209 62.861 63.100 -0.051 0.000 0.777 28 P CB 0.330 32.035 31.700 0.009 0.000 0.875 29 T N -0.318 114.167 114.554 -0.114 0.000 3.113 29 T HA -0.042 4.309 4.350 0.001 0.000 0.256 29 T C 0.847 175.473 174.700 -0.123 0.000 1.131 29 T CA 0.958 62.976 62.100 -0.138 0.000 1.074 29 T CB -0.628 68.160 68.868 -0.133 0.000 0.944 29 T HN 0.488 nan 8.240 nan 0.000 0.516 30 D N -0.399 119.937 120.400 -0.108 0.000 2.369 30 D HA 0.161 4.802 4.640 0.001 0.000 0.211 30 D C 0.447 176.667 176.300 -0.132 0.000 1.077 30 D CA -0.246 53.694 54.000 -0.101 0.000 0.842 30 D CB 0.617 41.374 40.800 -0.072 0.000 0.947 30 D HN 0.420 nan 8.370 nan 0.000 0.509 31 I N 1.057 121.513 120.570 -0.189 0.000 2.545 31 I HA 0.288 4.459 4.170 0.001 0.000 0.292 31 I C -0.635 175.311 176.117 -0.285 0.000 1.040 31 I CA -1.058 60.073 61.300 -0.282 0.000 1.068 31 I CB 2.705 40.410 38.000 -0.492 0.000 1.251 31 I HN -0.229 nan 8.210 nan 0.000 0.424 32 I N 6.388 126.817 120.570 -0.235 0.000 2.598 32 I HA 0.107 4.278 4.170 0.001 0.000 0.284 32 I C -0.650 175.365 176.117 -0.169 0.000 1.140 32 I CA 0.339 61.544 61.300 -0.157 0.000 1.420 32 I CB 0.076 38.022 38.000 -0.091 0.000 1.387 32 I HN 0.483 nan 8.210 nan 0.000 0.553 33 C N 5.913 125.161 119.300 -0.088 0.000 2.985 33 C HA 0.647 5.108 4.460 0.001 0.000 0.314 33 C C -0.564 174.460 174.990 0.056 0.000 1.215 33 C CA -0.502 58.497 59.018 -0.031 0.000 1.414 33 C CB 1.746 29.451 27.740 -0.059 0.000 1.842 33 C HN 0.884 nan 8.230 nan 0.000 0.477 34 H N 0.311 119.363 119.070 -0.030 0.000 3.042 34 H HA 0.587 5.143 4.556 0.001 0.000 0.346 34 H C -1.215 174.100 175.328 -0.022 0.000 1.294 34 H CA -0.758 55.261 56.048 -0.049 0.000 1.141 34 H CB 1.087 30.795 29.762 -0.089 0.000 1.872 34 H HN 0.872 nan 8.280 nan 0.000 0.541 35 R N 1.642 122.183 120.500 0.069 0.000 2.543 35 R HA 0.270 4.610 4.340 0.001 0.000 0.268 35 R C -0.073 176.299 176.300 0.120 0.000 1.067 35 R CA -0.421 55.718 56.100 0.064 0.000 1.142 35 R CB 0.788 31.172 30.300 0.141 0.000 1.110 35 R HN 0.831 nan 8.270 nan 0.000 0.549 36 N N -0.373 118.383 118.700 0.094 0.000 2.322 36 N HA -0.009 4.732 4.740 0.001 0.000 0.270 36 N C -0.890 174.760 175.510 0.233 0.000 1.286 36 N CA -0.816 52.289 53.050 0.093 0.000 0.948 36 N CB 0.168 38.729 38.487 0.124 0.000 1.164 36 N HN 0.378 nan 8.380 nan 0.000 0.551 37 Y N 0.433 120.810 120.300 0.128 0.000 2.610 37 Y HA 0.001 4.551 4.550 0.001 0.000 0.332 37 Y C 1.201 176.955 175.900 -0.243 0.000 1.201 37 Y CA -1.004 56.990 58.100 -0.177 0.000 1.465 37 Y CB -0.225 37.867 38.460 -0.613 0.000 1.283 37 Y HN 0.530 nan 8.280 nan 0.000 0.563 38 F N 0.402 120.388 119.950 0.060 0.000 2.236 38 F HA -0.269 4.259 4.527 0.001 0.000 0.302 38 F C 1.414 177.321 175.800 0.178 0.000 1.073 38 F CA 1.060 59.137 58.000 0.128 0.000 1.336 38 F CB -1.265 37.805 39.000 0.116 0.000 1.040 38 F HN 0.516 nan 8.300 nan 0.000 0.507 39 Y N -0.749 119.358 120.300 -0.320 0.000 2.523 39 Y HA 0.347 4.897 4.550 0.001 0.000 0.279 39 Y C 0.737 176.689 175.900 0.086 0.000 1.139 39 Y CA -0.818 57.240 58.100 -0.069 0.000 1.296 39 Y CB -0.930 37.435 38.460 -0.158 0.000 1.045 39 Y HN 0.030 nan 8.280 nan 0.000 0.538 40 Q N 2.429 122.144 119.800 -0.142 0.000 2.259 40 Q HA 0.159 4.499 4.340 0.001 0.000 0.246 40 Q C -0.676 175.441 176.000 0.194 0.000 0.920 40 Q CA -0.483 55.343 55.803 0.039 0.000 0.895 40 Q CB 2.072 30.834 28.738 0.040 0.000 1.220 40 Q HN 0.370 nan 8.270 nan 0.000 0.439 41 K N 1.306 121.865 120.400 0.264 0.000 2.379 41 K HA 0.094 4.415 4.320 0.001 0.000 0.284 41 K C 0.296 177.068 176.600 0.285 0.000 1.044 41 K CA -0.034 56.434 56.287 0.303 0.000 0.974 41 K CB 0.196 32.886 32.500 0.317 0.000 0.962 41 K HN 0.864 nan 8.250 nan 0.000 0.474 42 C N 2.864 122.304 119.300 0.233 0.000 3.785 42 C HA 0.466 4.927 4.460 0.001 0.000 0.312 42 C C -0.346 174.605 174.990 -0.065 0.000 1.566 42 C CA -0.932 58.131 59.018 0.074 0.000 1.837 42 C CB -0.945 26.802 27.740 0.011 0.000 2.826 42 C HN 0.568 nan 8.230 nan 0.000 0.667 43 F N 3.031 123.068 119.950 0.146 0.000 2.508 43 F HA 0.598 5.126 4.527 0.001 0.000 0.325 43 F C 0.919 176.790 175.800 0.118 0.000 1.090 43 F CA -0.101 57.972 58.000 0.123 0.000 0.945 43 F CB 1.785 40.862 39.000 0.129 0.000 1.156 43 F HN 0.150 nan 8.300 nan 0.000 0.463 44 T N -0.051 114.693 114.554 0.317 0.000 2.904 44 T HA 0.147 4.498 4.350 0.001 0.000 0.290 44 T C 0.968 175.786 174.700 0.197 0.000 1.018 44 T CA -0.812 61.414 62.100 0.211 0.000 1.075 44 T CB 1.182 70.141 68.868 0.152 0.000 0.986 44 T HN 0.472 nan 8.240 nan 0.000 0.523 45 Q N 1.519 121.402 119.800 0.138 0.000 2.133 45 Q HA -0.187 4.154 4.340 0.001 0.000 0.208 45 Q C 1.838 177.881 176.000 0.072 0.000 0.991 45 Q CA 2.407 58.264 55.803 0.091 0.000 0.867 45 Q CB -0.812 27.963 28.738 0.061 0.000 0.911 45 Q HN 1.007 nan 8.270 nan 0.000 0.417 46 D N -1.258 119.190 120.400 0.080 0.000 2.350 46 D HA 0.022 4.663 4.640 0.001 0.000 0.216 46 D C 1.020 177.368 176.300 0.079 0.000 0.968 46 D CA 0.952 54.992 54.000 0.066 0.000 0.894 46 D CB -0.444 40.395 40.800 0.065 0.000 0.909 46 D HN 0.331 nan 8.370 nan 0.000 0.520 47 G N 0.246 109.121 108.800 0.124 0.000 2.176 47 G HA2 -0.373 3.588 3.960 0.001 0.000 0.252 47 G HA3 -0.373 3.588 3.960 0.001 0.000 0.252 47 G C 0.799 175.820 174.900 0.201 0.000 1.024 47 G CA 0.609 45.800 45.100 0.152 0.000 0.755 47 G HN 0.487 nan 8.290 nan 0.000 0.507 48 K N -1.299 119.212 120.400 0.185 0.000 2.370 48 K HA 0.193 4.514 4.320 0.001 0.000 0.194 48 K C 0.762 177.455 176.600 0.155 0.000 1.070 48 K CA 0.340 56.719 56.287 0.153 0.000 0.998 48 K CB 0.520 33.082 32.500 0.103 0.000 0.911 48 K HN 0.168 nan 8.250 nan 0.000 0.533 49 K N 1.251 121.746 120.400 0.159 0.000 2.259 49 K HA 0.425 4.746 4.320 0.001 0.000 0.252 49 K C -1.530 175.099 176.600 0.048 0.000 0.936 49 K CA -0.629 55.717 56.287 0.099 0.000 0.810 49 K CB 1.684 34.224 32.500 0.068 0.000 1.143 49 K HN -0.110 nan 8.250 nan 0.000 0.427 50 L N 3.244 124.443 121.223 -0.039 0.000 2.408 50 L HA 0.604 4.945 4.340 0.001 0.000 0.268 50 L C -1.812 175.014 176.870 -0.072 0.000 0.986 50 L CA -0.932 53.761 54.840 -0.244 0.000 0.820 50 L CB 1.654 43.475 42.059 -0.397 0.000 1.303 50 L HN 0.581 nan 8.230 nan 0.000 0.411 51 L N 5.891 127.035 121.223 -0.132 0.000 2.289 51 L HA 0.823 5.163 4.340 0.001 0.000 0.285 51 L C -0.913 175.988 176.870 0.052 0.000 1.049 51 L CA 0.043 54.818 54.840 -0.109 0.000 0.804 51 L CB 0.938 42.874 42.059 -0.205 0.000 1.195 51 L HN 0.698 nan 8.230 nan 0.000 0.428 52 F N 2.984 122.859 119.950 -0.125 0.000 2.877 52 F HA 0.921 5.449 4.527 0.001 0.000 0.319 52 F C -1.381 174.313 175.800 -0.177 0.000 1.174 52 F CA -0.671 57.231 58.000 -0.163 0.000 0.903 52 F CB 0.754 39.644 39.000 -0.183 0.000 1.357 52 F HN 0.634 nan 8.300 nan 0.000 0.472 53 A N 0.339 122.919 122.820 -0.401 0.000 2.380 53 A HA 0.998 5.319 4.320 0.001 0.000 0.315 53 A C -0.511 176.939 177.584 -0.224 0.000 1.101 53 A CA -0.437 51.269 52.037 -0.551 0.000 0.771 53 A CB 1.255 19.711 19.000 -0.907 0.000 1.287 53 A HN 2.021 nan 8.150 nan 0.000 0.436 54 G N -0.522 108.214 108.800 -0.108 0.000 2.623 54 G HA2 0.503 4.464 3.960 0.001 0.000 0.290 54 G HA3 0.503 4.464 3.960 0.001 0.000 0.290 54 G C -1.457 173.375 174.900 -0.113 0.000 1.437 54 G CA -0.510 44.507 45.100 -0.139 0.000 0.798 54 G HN 0.392 nan 8.290 nan 0.000 0.488 55 D N 0.321 120.538 120.400 -0.306 0.000 2.427 55 D HA 0.182 4.822 4.640 0.001 0.000 0.224 55 D C 1.447 177.649 176.300 -0.164 0.000 1.157 55 D CA -0.290 53.608 54.000 -0.170 0.000 0.828 55 D CB 0.050 40.758 40.800 -0.154 0.000 0.974 55 D HN 0.254 nan 8.370 nan 0.000 0.498 56 F N 0.908 120.822 119.950 -0.060 0.000 2.147 56 F HA -0.180 4.348 4.527 0.001 0.000 0.301 56 F C 1.813 177.632 175.800 0.031 0.000 1.084 56 F CA 1.059 59.027 58.000 -0.053 0.000 1.268 56 F CB -0.225 38.680 39.000 -0.160 0.000 1.009 56 F HN -0.043 nan 8.300 nan 0.000 0.486 57 D N -0.823 119.741 120.400 0.274 0.000 2.561 57 D HA 0.216 4.857 4.640 0.001 0.000 0.232 57 D C 1.501 177.850 176.300 0.082 0.000 1.198 57 D CA 0.657 54.755 54.000 0.164 0.000 0.826 57 D CB -0.443 40.453 40.800 0.159 0.000 0.992 57 D HN 0.281 nan 8.370 nan 0.000 0.490 58 G N 0.608 109.439 108.800 0.051 0.000 2.189 58 G HA2 -0.324 3.637 3.960 0.001 0.000 0.267 58 G HA3 -0.324 3.637 3.960 0.001 0.000 0.267 58 G C 0.296 175.205 174.900 0.016 0.000 0.975 58 G CA 0.268 45.380 45.100 0.020 0.000 0.644 58 G HN 0.516 nan 8.290 nan 0.000 0.537 59 N N -1.540 117.175 118.700 0.026 0.000 2.329 59 N HA 0.531 5.271 4.740 0.001 0.000 0.282 59 N C -0.594 174.921 175.510 0.009 0.000 1.198 59 N CA -1.074 51.986 53.050 0.016 0.000 0.790 59 N CB 1.118 39.614 38.487 0.016 0.000 1.579 59 N HN 0.104 nan 8.380 nan 0.000 0.475 60 R N 2.035 122.529 120.500 -0.010 0.000 2.357 60 R HA 0.233 4.574 4.340 0.001 0.000 0.330 60 R C -0.971 175.265 176.300 -0.106 0.000 1.102 60 R CA 0.199 56.273 56.100 -0.044 0.000 0.974 60 R CB -0.809 29.480 30.300 -0.018 0.000 1.002 60 R HN 0.501 nan 8.270 nan 0.000 0.463 61 N N 2.440 121.070 118.700 -0.115 0.000 2.545 61 N HA 0.244 4.984 4.740 0.001 0.000 0.289 61 N C -1.180 174.081 175.510 -0.416 0.000 1.279 61 N CA -0.531 52.374 53.050 -0.241 0.000 0.824 61 N CB 0.675 39.034 38.487 -0.214 0.000 1.395 61 N HN 0.287 nan 8.380 nan 0.000 0.526 62 Y N 0.212 120.227 120.300 -0.474 0.000 2.310 62 Y HA 0.356 4.907 4.550 0.001 0.000 0.326 62 Y C -0.351 175.025 175.900 -0.873 0.000 1.151 62 Y CA 0.094 57.830 58.100 -0.608 0.000 1.195 62 Y CB 0.657 38.721 38.460 -0.660 0.000 1.210 62 Y HN 0.358 nan 8.280 nan 0.000 0.483 63 Y N 1.829 121.733 120.300 -0.661 0.000 2.605 63 Y HA 0.573 5.123 4.550 0.001 0.000 0.343 63 Y C -1.197 174.359 175.900 -0.574 0.000 1.036 63 Y CA -1.264 56.419 58.100 -0.694 0.000 1.065 63 Y CB 1.813 39.654 38.460 -1.032 0.000 1.288 63 Y HN 0.367 nan 8.280 nan 0.000 0.481 64 L N 3.162 124.284 121.223 -0.169 0.000 2.342 64 L HA 0.558 4.899 4.340 0.001 0.000 0.276 64 L C -1.693 175.234 176.870 0.095 0.000 0.997 64 L CA -0.644 54.150 54.840 -0.077 0.000 0.838 64 L CB 1.061 43.046 42.059 -0.123 0.000 1.224 64 L HN 0.573 nan 8.230 nan 0.000 0.416 65 L N 5.014 126.373 121.223 0.228 0.000 2.307 65 L HA 0.461 4.802 4.340 0.001 0.000 0.282 65 L C -0.242 176.704 176.870 0.127 0.000 1.051 65 L CA 0.184 55.163 54.840 0.232 0.000 0.804 65 L CB 1.271 43.481 42.059 0.251 0.000 1.197 65 L HN 0.762 nan 8.230 nan 0.000 0.431 66 N N 3.690 122.454 118.700 0.107 0.000 2.527 66 N HA 0.150 4.891 4.740 0.001 0.000 0.236 66 N C 0.659 176.252 175.510 0.139 0.000 0.999 66 N CA -0.654 52.450 53.050 0.090 0.000 0.935 66 N CB 0.608 39.120 38.487 0.043 0.000 1.132 66 N HN 0.653 nan 8.380 nan 0.000 0.511 67 L N 3.205 124.538 121.223 0.183 0.000 2.129 67 L HA -0.215 4.126 4.340 0.001 0.000 0.212 67 L C 2.005 179.021 176.870 0.244 0.000 1.087 67 L CA 1.712 56.717 54.840 0.275 0.000 0.757 67 L CB -0.619 41.574 42.059 0.223 0.000 0.896 67 L HN 0.734 nan 8.230 nan 0.000 0.434 68 E N -3.365 116.913 120.200 0.130 0.000 2.474 68 E HA 0.030 4.381 4.350 0.001 0.000 0.195 68 E C 1.078 177.687 176.600 0.016 0.000 1.039 68 E CA 0.617 57.064 56.400 0.078 0.000 0.881 68 E CB -0.029 29.709 29.700 0.063 0.000 0.970 68 E HN 0.247 nan 8.360 nan 0.000 0.486 69 T N 0.051 114.599 114.554 -0.010 0.000 2.958 69 T HA 0.046 4.397 4.350 0.001 0.000 0.256 69 T C 0.252 174.863 174.700 -0.147 0.000 0.983 69 T CA -0.115 61.948 62.100 -0.061 0.000 0.924 69 T CB 0.343 69.190 68.868 -0.035 0.000 1.136 69 T HN 0.125 nan 8.240 nan 0.000 0.506 70 Q N 0.569 120.254 119.800 -0.193 0.000 2.481 70 Q HA -0.175 4.165 4.340 0.001 0.000 0.258 70 Q C -0.456 175.403 176.000 -0.236 0.000 0.961 70 Q CA 0.662 56.209 55.803 -0.427 0.000 1.121 70 Q CB -1.295 26.990 28.738 -0.754 0.000 1.503 70 Q HN 0.591 nan 8.270 nan 0.000 0.544 71 Q N -0.453 119.281 119.800 -0.110 0.000 2.312 71 Q HA 0.749 5.089 4.340 0.001 0.000 0.263 71 Q C -0.718 175.268 176.000 -0.024 0.000 0.995 71 Q CA -0.117 55.636 55.803 -0.083 0.000 0.853 71 Q CB 2.142 30.837 28.738 -0.071 0.000 1.300 71 Q HN 0.280 nan 8.270 nan 0.000 0.448 72 A N 1.959 124.758 122.820 -0.034 0.000 2.343 72 A HA 0.630 4.950 4.320 0.001 0.000 0.316 72 A C -1.138 176.464 177.584 0.029 0.000 1.104 72 A CA -0.628 51.433 52.037 0.040 0.000 0.768 72 A CB 1.624 20.680 19.000 0.092 0.000 1.213 72 A HN 0.506 nan 8.150 nan 0.000 0.456 73 V N 2.660 122.591 119.914 0.028 0.000 2.547 73 V HA 0.397 4.517 4.120 0.001 0.000 0.299 73 V C 0.125 176.153 176.094 -0.110 0.000 1.040 73 V CA -0.545 61.741 62.300 -0.024 0.000 0.913 73 V CB 1.539 33.326 31.823 -0.059 0.000 0.992 73 V HN 0.980 nan 8.190 nan 0.000 0.449 74 Q N 3.615 123.294 119.800 -0.203 0.000 2.293 74 Q HA 0.185 4.525 4.340 0.001 0.000 0.263 74 Q C 0.040 175.785 176.000 -0.426 0.000 1.002 74 Q CA -0.402 55.039 55.803 -0.603 0.000 0.910 74 Q CB 1.354 29.843 28.738 -0.415 0.000 1.185 74 Q HN 0.804 nan 8.270 nan 0.000 0.401 75 L N 2.845 123.765 121.223 -0.504 0.000 2.168 75 L HA 0.059 4.399 4.340 0.001 0.000 0.203 75 L C 1.103 177.866 176.870 -0.178 0.000 1.078 75 L CA 1.302 55.974 54.840 -0.280 0.000 0.780 75 L CB -0.154 41.696 42.059 -0.348 0.000 0.939 75 L HN 0.739 nan 8.230 nan 0.000 0.451 76 T N -2.151 112.253 114.554 -0.250 0.000 2.916 76 T HA 0.676 5.026 4.350 0.001 0.000 0.292 76 T C -0.544 174.054 174.700 -0.169 0.000 1.055 76 T CA -0.828 61.175 62.100 -0.160 0.000 1.009 76 T CB 2.693 71.439 68.868 -0.204 0.000 1.118 76 T HN 0.246 nan 8.240 nan 0.000 0.497 77 E N 0.244 120.398 120.200 -0.076 0.000 2.433 77 E HA 0.686 5.037 4.350 0.001 0.000 0.273 77 E C 0.242 176.838 176.600 -0.006 0.000 0.950 77 E CA -1.187 55.181 56.400 -0.053 0.000 0.796 77 E CB 1.362 31.035 29.700 -0.044 0.000 1.330 77 E HN 1.462 nan 8.360 nan 0.000 0.455 78 G N 0.861 109.662 108.800 0.001 0.000 2.760 78 G HA2 -0.210 3.751 3.960 0.001 0.000 0.246 78 G HA3 -0.210 3.751 3.960 0.001 0.000 0.246 78 G C -0.804 174.113 174.900 0.028 0.000 1.359 78 G CA -0.085 45.026 45.100 0.019 0.000 0.861 78 G HN 0.862 nan 8.290 nan 0.000 0.541 79 K N -0.826 119.596 120.400 0.038 0.000 2.168 79 K HA 0.793 5.114 4.320 0.001 0.000 0.239 79 K C 1.049 177.691 176.600 0.071 0.000 0.999 79 K CA -0.187 56.128 56.287 0.046 0.000 0.900 79 K CB 1.757 34.281 32.500 0.039 0.000 1.111 79 K HN 2.460 nan 8.250 nan 0.000 0.452 80 G N 0.312 109.162 108.800 0.083 0.000 2.163 80 G HA2 -0.159 3.801 3.960 0.001 0.000 0.213 80 G HA3 -0.159 3.801 3.960 0.001 0.000 0.213 80 G C -1.001 174.001 174.900 0.169 0.000 0.991 80 G CA -0.057 45.108 45.100 0.109 0.000 0.653 80 G HN 0.658 nan 8.290 nan 0.000 0.518 81 D N 0.776 121.285 120.400 0.181 0.000 2.350 81 D HA 0.311 4.952 4.640 0.001 0.000 0.249 81 D C 0.226 176.671 176.300 0.242 0.000 1.119 81 D CA -0.257 53.912 54.000 0.282 0.000 0.886 81 D CB 0.796 41.678 40.800 0.138 0.000 1.195 81 D HN 0.197 nan 8.370 nan 0.000 0.437 82 N N 1.072 119.994 118.700 0.369 0.000 2.469 82 N HA -0.006 4.735 4.740 0.001 0.000 0.239 82 N C 0.407 176.107 175.510 0.316 0.000 1.053 82 N CA -0.157 53.099 53.050 0.344 0.000 0.937 82 N CB 0.584 39.300 38.487 0.381 0.000 1.163 82 N HN 0.269 nan 8.380 nan 0.000 0.509 83 T N 0.764 115.361 114.554 0.071 0.000 3.194 83 T HA 0.109 4.460 4.350 0.001 0.000 0.251 83 T C 1.131 175.658 174.700 -0.288 0.000 1.132 83 T CA 0.342 62.225 62.100 -0.361 0.000 1.028 83 T CB -0.352 68.189 68.868 -0.545 0.000 0.976 83 T HN 0.345 nan 8.240 nan 0.000 0.535 84 F N 1.377 121.337 119.950 0.017 0.000 2.453 84 F HA 0.417 4.945 4.527 0.001 0.000 0.284 84 F C 2.601 178.215 175.800 -0.309 0.000 1.065 84 F CA 0.088 57.878 58.000 -0.350 0.000 1.411 84 F CB -0.573 37.837 39.000 -0.983 0.000 1.131 84 F HN 0.267 nan 8.300 nan 0.000 0.582 85 G N 0.170 109.101 108.800 0.218 0.000 2.534 85 G HA2 0.073 4.033 3.960 0.001 0.000 0.217 85 G HA3 0.073 4.033 3.960 0.001 0.000 0.217 85 G C 1.163 176.356 174.900 0.488 0.000 1.128 85 G CA 0.411 45.742 45.100 0.384 0.000 0.784 85 G HN 0.427 nan 8.290 nan 0.000 0.542 86 G N 0.128 109.233 108.800 0.509 0.000 2.562 86 G HA2 0.390 4.351 3.960 0.001 0.000 0.233 86 G HA3 0.390 4.351 3.960 0.001 0.000 0.233 86 G C -0.457 174.710 174.900 0.444 0.000 1.266 86 G CA 0.305 45.647 45.100 0.403 0.000 0.852 86 G HN 0.754 nan 8.290 nan 0.000 0.581 87 F N -0.677 119.449 119.950 0.292 0.000 2.703 87 F HA 0.631 5.159 4.527 0.001 0.000 0.308 87 F C -0.856 175.136 175.800 0.319 0.000 1.126 87 F CA -1.751 56.396 58.000 0.245 0.000 0.959 87 F CB 0.924 40.048 39.000 0.207 0.000 1.297 87 F HN 0.422 nan 8.300 nan 0.000 0.441 88 I N 2.774 123.569 120.570 0.375 0.000 2.532 88 I HA 0.349 4.519 4.170 0.001 0.000 0.292 88 I C 0.651 177.013 176.117 0.408 0.000 1.014 88 I CA -0.664 60.807 61.300 0.285 0.000 1.340 88 I CB 1.807 39.928 38.000 0.203 0.000 1.422 88 I HN 0.873 nan 8.210 nan 0.000 0.528 89 S N 2.861 118.755 115.700 0.324 0.000 2.596 89 S HA 0.086 4.557 4.470 0.001 0.000 0.260 89 S C 1.017 175.773 174.600 0.259 0.000 1.336 89 S CA -0.451 57.963 58.200 0.358 0.000 0.993 89 S CB 1.047 64.437 63.200 0.316 0.000 0.923 89 S HN 0.678 nan 8.310 nan 0.000 0.567 90 T N 1.390 116.071 114.554 0.211 0.000 2.777 90 T HA -0.106 4.245 4.350 0.001 0.000 0.266 90 T C 1.416 176.196 174.700 0.132 0.000 1.040 90 T CA 1.533 63.725 62.100 0.153 0.000 1.141 90 T CB -0.629 68.302 68.868 0.106 0.000 0.868 90 T HN 0.900 nan 8.240 nan 0.000 0.444 91 D N 1.553 122.026 120.400 0.122 0.000 2.371 91 D HA -0.120 4.521 4.640 0.001 0.000 0.221 91 D C 0.445 176.800 176.300 0.092 0.000 0.986 91 D CA 0.379 54.436 54.000 0.095 0.000 0.899 91 D CB -0.476 40.372 40.800 0.079 0.000 0.902 91 D HN 0.513 nan 8.370 nan 0.000 0.530 92 E N -0.285 119.984 120.200 0.115 0.000 2.722 92 E HA -0.251 4.099 4.350 0.001 0.000 0.265 92 E C 0.431 177.075 176.600 0.072 0.000 1.081 92 E CA 0.353 56.816 56.400 0.104 0.000 0.781 92 E CB -1.397 28.362 29.700 0.097 0.000 1.372 92 E HN 0.503 nan 8.360 nan 0.000 0.423 93 R N -0.480 120.058 120.500 0.063 0.000 2.397 93 R HA 0.460 4.801 4.340 0.001 0.000 0.241 93 R C 0.452 176.754 176.300 0.003 0.000 0.914 93 R CA 0.698 56.816 56.100 0.030 0.000 1.071 93 R CB 1.170 31.483 30.300 0.022 0.000 1.116 93 R HN 0.188 nan 8.270 nan 0.000 0.524 94 A N 0.822 123.652 122.820 0.016 0.000 2.566 94 A HA 0.556 4.877 4.320 0.001 0.000 0.290 94 A C -1.725 175.860 177.584 0.002 0.000 1.071 94 A CA -0.858 51.144 52.037 -0.058 0.000 0.658 94 A CB 0.921 19.788 19.000 -0.221 0.000 1.285 94 A HN 0.173 nan 8.150 nan 0.000 0.427 95 F N -0.920 118.833 119.950 -0.329 0.000 2.613 95 F HA 0.948 5.476 4.527 0.001 0.000 0.314 95 F C -1.887 173.597 175.800 -0.528 0.000 1.075 95 F CA -1.749 56.049 58.000 -0.337 0.000 0.945 95 F CB 1.086 39.895 39.000 -0.318 0.000 1.310 95 F HN 0.396 nan 8.300 nan 0.000 0.467 96 F N 2.480 121.823 119.950 -1.011 0.000 2.522 96 F HA 0.721 5.248 4.527 0.001 0.000 0.324 96 F C -0.700 174.741 175.800 -0.597 0.000 1.077 96 F CA -1.027 56.419 58.000 -0.924 0.000 0.944 96 F CB 1.916 40.407 39.000 -0.847 0.000 1.175 96 F HN 0.688 nan 8.300 nan 0.000 0.468 97 Y N -1.070 118.990 120.300 -0.400 0.000 2.677 97 Y HA 0.779 5.330 4.550 0.001 0.000 0.334 97 Y C -2.278 173.633 175.900 0.017 0.000 1.196 97 Y CA -1.788 56.258 58.100 -0.090 0.000 1.059 97 Y CB 0.574 38.989 38.460 -0.074 0.000 1.315 97 Y HN 0.327 nan 8.280 nan 0.000 0.455 98 V N 2.768 122.731 119.914 0.082 0.000 2.435 98 V HA 0.498 4.619 4.120 0.001 0.000 0.290 98 V C -0.490 175.623 176.094 0.032 0.000 1.030 98 V CA -0.905 61.380 62.300 -0.026 0.000 0.881 98 V CB 1.446 33.412 31.823 0.238 0.000 0.983 98 V HN 0.748 nan 8.190 nan 0.000 0.445 99 K N 3.168 123.496 120.400 -0.120 0.000 2.270 99 K HA 0.441 4.761 4.320 0.001 0.000 0.255 99 K C 0.393 177.017 176.600 0.041 0.000 0.936 99 K CA -0.455 55.859 56.287 0.045 0.000 0.809 99 K CB 0.794 33.301 32.500 0.011 0.000 1.131 99 K HN 0.790 nan 8.250 nan 0.000 0.427 100 N N 3.025 121.775 118.700 0.083 0.000 2.708 100 N HA -0.212 4.528 4.740 0.001 0.000 0.251 100 N C -1.013 174.524 175.510 0.046 0.000 1.123 100 N CA 1.040 54.122 53.050 0.054 0.000 0.739 100 N CB -0.761 37.742 38.487 0.025 0.000 1.113 100 N HN 0.863 nan 8.380 nan 0.000 0.561 101 E N -2.023 118.224 120.200 0.078 0.000 2.805 101 E HA -0.286 4.065 4.350 0.001 0.000 0.266 101 E C 0.452 177.087 176.600 0.059 0.000 1.092 101 E CA 1.120 57.573 56.400 0.089 0.000 0.781 101 E CB -1.015 28.723 29.700 0.062 0.000 1.379 101 E HN 0.616 nan 8.360 nan 0.000 0.433 102 L N -1.043 120.193 121.223 0.023 0.000 2.713 102 L HA 0.169 4.509 4.340 0.001 0.000 0.223 102 L C 0.458 177.279 176.870 -0.082 0.000 1.040 102 L CA -0.044 54.780 54.840 -0.026 0.000 0.894 102 L CB 0.247 42.279 42.059 -0.046 0.000 1.361 102 L HN 0.018 nan 8.230 nan 0.000 0.490 103 N N 1.422 120.067 118.700 -0.091 0.000 2.417 103 N HA 0.358 5.099 4.740 0.001 0.000 0.274 103 N C -0.821 174.578 175.510 -0.186 0.000 0.987 103 N CA -0.230 52.728 53.050 -0.155 0.000 0.912 103 N CB 2.923 41.315 38.487 -0.159 0.000 1.177 103 N HN 0.053 nan 8.380 nan 0.000 0.490 107 V N 3.044 122.538 119.914 -0.700 0.000 2.448 107 V HA 0.233 4.353 4.120 0.001 0.000 0.295 107 V C -0.146 175.805 176.094 -0.239 0.000 1.025 107 V CA -0.854 61.219 62.300 -0.377 0.000 0.859 107 V CB 1.538 33.189 31.823 -0.286 0.000 0.988 107 V HN 0.725 nan 8.190 nan 0.000 0.431 108 D N 3.759 124.065 120.400 -0.156 0.000 2.358 108 D HA 0.121 4.762 4.640 0.001 0.000 0.258 108 D C 0.995 177.270 176.300 -0.041 0.000 1.223 108 D CA 0.072 54.014 54.000 -0.097 0.000 0.886 108 D CB 1.397 42.148 40.800 -0.081 0.000 1.120 108 D HN 0.506 nan 8.370 nan 0.000 0.482 109 L N 3.028 124.241 121.223 -0.016 0.000 2.549 109 L HA -0.079 4.261 4.340 0.001 0.000 0.229 109 L C 2.099 178.956 176.870 -0.022 0.000 1.158 109 L CA 0.537 55.374 54.840 -0.004 0.000 0.842 109 L CB -0.019 42.042 42.059 0.003 0.000 0.952 109 L HN 0.454 nan 8.230 nan 0.000 0.452 110 E N -0.241 119.945 120.200 -0.024 0.000 2.075 110 E HA -0.067 4.284 4.350 0.001 0.000 0.193 110 E C 2.172 178.754 176.600 -0.030 0.000 0.950 110 E CA 1.624 58.009 56.400 -0.024 0.000 0.859 110 E CB 0.009 29.697 29.700 -0.019 0.000 0.846 110 E HN 0.359 nan 8.360 nan 0.000 0.467 111 T N -0.781 113.753 114.554 -0.034 0.000 2.995 111 T HA 0.010 4.361 4.350 0.001 0.000 0.269 111 T C 1.491 176.166 174.700 -0.041 0.000 1.091 111 T CA 0.711 62.790 62.100 -0.036 0.000 1.128 111 T CB -0.020 68.826 68.868 -0.037 0.000 0.891 111 T HN 0.295 nan 8.240 nan 0.000 0.492 112 L N 0.013 121.211 121.223 -0.043 0.000 4.560 112 L HA -0.163 4.178 4.340 0.001 0.000 0.415 112 L C 0.436 177.277 176.870 -0.049 0.000 1.123 112 L CA 0.568 55.382 54.840 -0.043 0.000 0.991 112 L CB -1.882 40.148 42.059 -0.048 0.000 2.127 112 L HN 0.623 nan 8.230 nan 0.000 0.765 113 E N 1.773 121.938 120.200 -0.058 0.000 2.383 113 E HA 0.231 4.582 4.350 0.001 0.000 0.264 113 E C -0.036 176.511 176.600 -0.089 0.000 1.050 113 E CA -0.131 56.230 56.400 -0.065 0.000 0.896 113 E CB 0.721 30.383 29.700 -0.063 0.000 0.982 113 E HN 0.253 nan 8.360 nan 0.000 0.424 114 E N 2.553 122.701 120.200 -0.086 0.000 2.212 114 E HA 0.244 4.595 4.350 0.001 0.000 0.268 114 E C -1.039 175.484 176.600 -0.129 0.000 0.902 114 E CA -0.636 55.694 56.400 -0.116 0.000 0.779 114 E CB 1.937 31.594 29.700 -0.071 0.000 1.172 114 E HN 0.448 nan 8.360 nan 0.000 0.409 115 Q N 1.237 120.931 119.800 -0.177 0.000 2.292 115 Q HA 0.302 4.642 4.340 0.001 0.000 0.270 115 Q C -1.145 174.751 176.000 -0.173 0.000 1.024 115 Q CA -0.660 55.051 55.803 -0.154 0.000 0.768 115 Q CB 2.928 31.577 28.738 -0.149 0.000 1.250 115 Q HN 0.326 nan 8.270 nan 0.000 0.447 116 V N 5.759 125.591 119.914 -0.136 0.000 2.387 116 V HA 0.158 4.279 4.120 0.001 0.000 0.260 116 V C 0.750 176.783 176.094 -0.101 0.000 1.054 116 V CA 0.195 62.410 62.300 -0.142 0.000 0.967 116 V CB -0.227 31.522 31.823 -0.124 0.000 1.036 116 V HN 0.876 nan 8.190 nan 0.000 0.481 117 I N 4.578 125.090 120.570 -0.097 0.000 3.419 117 I HA 0.388 4.559 4.170 0.001 0.000 0.286 117 I C 0.310 176.453 176.117 0.044 0.000 1.268 117 I CA 0.232 61.511 61.300 -0.035 0.000 1.414 117 I CB -0.127 37.862 38.000 -0.018 0.000 1.074 117 I HN 0.655 nan 8.210 nan 0.000 0.457 118 Y N 0.248 120.458 120.300 -0.150 0.000 2.521 118 Y HA 0.393 4.943 4.550 0.001 0.000 0.326 118 Y C -1.629 174.227 175.900 -0.073 0.000 1.176 118 Y CA -0.746 57.285 58.100 -0.115 0.000 1.079 118 Y CB 1.648 40.004 38.460 -0.173 0.000 1.341 118 Y HN -0.154 nan 8.280 nan 0.000 0.456 119 T N 5.767 119.822 114.554 -0.831 0.000 2.892 119 T HA 0.234 4.585 4.350 0.001 0.000 0.311 119 T C -0.939 173.250 174.700 -0.852 0.000 1.033 119 T CA -0.413 61.283 62.100 -0.674 0.000 0.991 119 T CB 0.961 69.653 68.868 -0.294 0.000 0.981 119 T HN 0.703 nan 8.240 nan 0.000 0.457 120 V N 3.893 123.349 119.914 -0.763 0.000 2.832 120 V HA -0.045 4.076 4.120 0.001 0.000 0.299 120 V C 0.658 176.704 176.094 -0.080 0.000 1.201 120 V CA 0.466 62.602 62.300 -0.273 0.000 1.325 120 V CB 0.424 32.263 31.823 0.026 0.000 0.871 120 V HN 0.874 nan 8.190 nan 0.000 0.509 121 D N 4.672 125.131 120.400 0.099 0.000 2.341 121 D HA 0.060 4.701 4.640 0.001 0.000 0.245 121 D C 0.981 177.380 176.300 0.166 0.000 1.106 121 D CA -0.341 53.747 54.000 0.148 0.000 0.905 121 D CB 1.298 42.245 40.800 0.245 0.000 1.202 121 D HN 0.750 nan 8.370 nan 0.000 0.426 122 E N 1.683 121.939 120.200 0.094 0.000 2.284 122 E HA -0.202 4.148 4.350 0.001 0.000 0.200 122 E C 1.114 177.739 176.600 0.043 0.000 1.008 122 E CA 1.015 57.447 56.400 0.052 0.000 0.829 122 E CB 0.338 30.054 29.700 0.026 0.000 0.744 122 E HN 0.523 nan 8.360 nan 0.000 0.491 123 E N -1.105 119.149 120.200 0.090 0.000 2.299 123 E HA -0.072 4.279 4.350 0.001 0.000 0.193 123 E C 0.272 176.713 176.600 -0.265 0.000 0.998 123 E CA 0.425 56.773 56.400 -0.087 0.000 0.851 123 E CB 0.110 29.760 29.700 -0.083 0.000 0.795 123 E HN 0.163 nan 8.360 nan 0.000 0.492 124 W N 0.477 121.791 121.300 0.024 0.000 2.804 124 W HA 0.463 5.123 4.660 0.001 0.000 0.352 124 W C -0.075 176.444 176.519 0.001 0.000 1.153 124 W CA -0.771 56.594 57.345 0.032 0.000 1.119 124 W CB 0.661 30.162 29.460 0.069 0.000 1.448 124 W HN -0.421 nan 8.180 nan 0.000 0.600 125 K N 0.272 120.838 120.400 0.277 0.000 2.471 125 K HA 0.598 4.919 4.320 0.001 0.000 0.252 125 K C -0.191 176.517 176.600 0.181 0.000 0.938 125 K CA -0.494 55.840 56.287 0.079 0.000 0.796 125 K CB 1.405 33.806 32.500 -0.164 0.000 1.161 125 K HN 0.551 nan 8.250 nan 0.000 0.425 126 G N 2.649 111.541 108.800 0.154 0.000 2.406 126 G HA2 0.280 4.241 3.960 0.001 0.000 0.251 126 G HA3 0.280 4.241 3.960 0.001 0.000 0.251 126 G C -1.454 173.594 174.900 0.246 0.000 1.271 126 G CA 0.127 45.346 45.100 0.199 0.000 0.859 126 G HN 0.559 nan 8.290 nan 0.000 0.540 127 Y N 1.634 121.998 120.300 0.107 0.000 2.433 127 Y HA 0.541 5.092 4.550 0.001 0.000 0.337 127 Y C 0.451 176.429 175.900 0.130 0.000 1.026 127 Y CA 0.446 58.652 58.100 0.176 0.000 1.037 127 Y CB 1.600 40.228 38.460 0.281 0.000 1.245 127 Y HN 1.495 nan 8.280 nan 0.000 0.443 128 G N 2.587 111.100 108.800 -0.478 0.000 2.587 128 G HA2 -0.037 3.924 3.960 0.001 0.000 0.212 128 G HA3 -0.037 3.924 3.960 0.001 0.000 0.212 128 G C -1.133 173.769 174.900 0.003 0.000 1.327 128 G CA -0.452 44.492 45.100 -0.260 0.000 0.898 128 G HN 0.802 nan 8.290 nan 0.000 0.551 129 T N 0.504 115.135 114.554 0.129 0.000 2.807 129 T HA 0.528 4.878 4.350 0.001 0.000 0.279 129 T C -0.426 174.421 174.700 0.245 0.000 0.993 129 T CA -0.102 62.172 62.100 0.291 0.000 0.970 129 T CB 1.176 70.342 68.868 0.497 0.000 0.950 129 T HN 0.545 nan 8.240 nan 0.000 0.441 130 W N 2.346 123.807 121.300 0.268 0.000 2.251 130 W HA 0.449 5.110 4.660 0.001 0.000 0.327 130 W C -0.275 176.338 176.519 0.157 0.000 1.361 130 W CA -0.361 57.111 57.345 0.211 0.000 1.234 130 W CB 0.457 30.060 29.460 0.238 0.000 1.212 130 W HN 0.258 nan 8.180 nan 0.000 0.557 131 V N 4.301 124.405 119.914 0.316 0.000 2.444 131 V HA 0.597 4.717 4.120 0.001 0.000 0.294 131 V C 0.390 176.533 176.094 0.082 0.000 1.022 131 V CA -1.313 61.041 62.300 0.090 0.000 0.850 131 V CB 0.764 32.674 31.823 0.144 0.000 0.992 131 V HN 0.663 nan 8.190 nan 0.000 0.426 132 A N 4.922 127.600 122.820 -0.236 0.000 2.313 132 A HA 0.566 4.886 4.320 0.001 0.000 0.261 132 A C 0.417 177.912 177.584 -0.148 0.000 1.090 132 A CA -0.458 51.488 52.037 -0.151 0.000 0.807 132 A CB 0.251 19.107 19.000 -0.240 0.000 1.055 132 A HN 0.935 nan 8.150 nan 0.000 0.492 133 N N 0.155 118.658 118.700 -0.328 0.000 2.463 133 N HA 0.106 4.847 4.740 0.001 0.000 0.270 133 N C 0.652 175.938 175.510 -0.374 0.000 1.205 133 N CA 0.111 52.793 53.050 -0.612 0.000 0.974 133 N CB 1.067 38.928 38.487 -1.043 0.000 1.197 133 N HN 0.360 nan 8.380 nan 0.000 0.504 134 S N -0.105 115.348 115.700 -0.412 0.000 2.392 134 S HA -0.156 4.315 4.470 0.001 0.000 0.232 134 S C 0.743 175.225 174.600 -0.196 0.000 1.041 134 S CA 1.292 59.255 58.200 -0.395 0.000 1.026 134 S CB -0.272 62.505 63.200 -0.704 0.000 0.845 134 S HN 0.600 nan 8.310 nan 0.000 0.465 135 D N -0.486 119.818 120.400 -0.161 0.000 2.347 135 D HA 0.055 4.696 4.640 0.001 0.000 0.215 135 D C 0.720 176.991 176.300 -0.047 0.000 0.976 135 D CA 0.297 54.257 54.000 -0.067 0.000 0.884 135 D CB -0.215 40.549 40.800 -0.060 0.000 0.915 135 D HN 0.339 nan 8.370 nan 0.000 0.526 136 C N 0.982 120.228 119.300 -0.091 0.000 4.424 136 C HA -0.161 4.299 4.460 0.001 0.000 0.304 136 C C 1.791 176.763 174.990 -0.029 0.000 1.344 136 C CA 1.063 60.054 59.018 -0.045 0.000 2.033 136 C CB -2.435 25.343 27.740 0.064 0.000 1.264 136 C HN 0.537 nan 8.230 nan 0.000 0.750 137 T N -3.751 110.760 114.554 -0.072 0.000 2.958 137 T HA 0.316 4.666 4.350 0.001 0.000 0.256 137 T C 0.250 174.921 174.700 -0.048 0.000 0.983 137 T CA 0.215 62.293 62.100 -0.037 0.000 0.924 137 T CB 0.290 69.136 68.868 -0.036 0.000 1.136 137 T HN 0.689 nan 8.240 nan 0.000 0.506 138 K N 0.587 120.935 120.400 -0.086 0.000 2.469 138 K HA 0.727 5.048 4.320 0.001 0.000 0.254 138 K C -1.703 174.921 176.600 0.040 0.000 0.939 138 K CA -0.745 55.531 56.287 -0.018 0.000 0.812 138 K CB 2.798 35.309 32.500 0.017 0.000 1.301 138 K HN 0.075 nan 8.250 nan 0.000 0.433 139 L N 2.005 123.309 121.223 0.134 0.000 2.365 139 L HA 0.580 4.920 4.340 0.001 0.000 0.273 139 L C -0.869 176.277 176.870 0.459 0.000 1.000 139 L CA -1.173 53.822 54.840 0.259 0.000 0.819 139 L CB 2.043 44.137 42.059 0.058 0.000 1.284 139 L HN 0.339 nan 8.230 nan 0.000 0.418 140 V N 2.151 122.335 119.914 0.450 0.000 2.769 140 V HA 1.015 5.135 4.120 0.001 0.000 0.312 140 V C -0.107 176.005 176.094 0.029 0.000 1.058 140 V CA 0.134 62.529 62.300 0.159 0.000 0.952 140 V CB 1.847 33.529 31.823 -0.235 0.000 1.019 140 V HN 0.872 nan 8.190 nan 0.000 0.445 141 G N 4.445 113.053 108.800 -0.321 0.000 2.495 141 G HA2 0.572 4.532 3.960 0.001 0.000 0.294 141 G HA3 0.572 4.532 3.960 0.001 0.000 0.294 141 G C -1.587 173.047 174.900 -0.444 0.000 1.397 141 G CA -0.143 44.565 45.100 -0.653 0.000 0.790 141 G HN 1.473 nan 8.290 nan 0.000 0.486 142 I N -2.632 117.753 120.570 -0.308 0.000 3.002 142 I HA 0.961 5.132 4.170 0.001 0.000 0.310 142 I C -0.905 175.211 176.117 -0.002 0.000 1.087 142 I CA -0.995 60.246 61.300 -0.098 0.000 1.017 142 I CB 2.595 40.653 38.000 0.096 0.000 1.226 142 I HN 0.582 nan 8.210 nan 0.000 0.443 143 E N 3.988 124.233 120.200 0.074 0.000 2.383 143 E HA 0.596 4.947 4.350 0.001 0.000 0.275 143 E C -1.497 175.340 176.600 0.394 0.000 0.918 143 E CA -0.805 55.729 56.400 0.223 0.000 0.764 143 E CB 3.122 32.913 29.700 0.152 0.000 1.252 143 E HN 0.517 nan 8.360 nan 0.000 0.449 144 I N 1.852 122.695 120.570 0.454 0.000 2.433 144 I HA 0.248 4.419 4.170 0.001 0.000 0.292 144 I C -0.170 176.140 176.117 0.320 0.000 1.001 144 I CA -0.946 60.593 61.300 0.399 0.000 1.119 144 I CB 1.524 39.721 38.000 0.327 0.000 1.289 144 I HN 0.346 nan 8.210 nan 0.000 0.438 145 L N 6.855 128.095 121.223 0.029 0.000 2.584 145 L HA -0.002 4.339 4.340 0.001 0.000 0.272 145 L C 1.541 178.323 176.870 -0.147 0.000 1.195 145 L CA 0.409 54.981 54.840 -0.446 0.000 0.920 145 L CB 0.318 42.018 42.059 -0.598 0.000 1.173 145 L HN 0.722 nan 8.230 nan 0.000 0.489 146 K N 3.378 123.688 120.400 -0.148 0.000 2.077 146 K HA -0.275 4.046 4.320 0.001 0.000 0.213 146 K C 1.874 178.498 176.600 0.040 0.000 1.051 146 K CA 2.090 58.364 56.287 -0.022 0.000 0.929 146 K CB -0.053 32.406 32.500 -0.069 0.000 0.715 146 K HN 0.652 nan 8.250 nan 0.000 0.451 147 R N 0.510 120.977 120.500 -0.055 0.000 2.105 147 R HA -0.143 4.197 4.340 0.001 0.000 0.239 147 R C 1.507 177.809 176.300 0.003 0.000 1.135 147 R CA 1.636 57.716 56.100 -0.033 0.000 0.967 147 R CB -0.235 30.011 30.300 -0.091 0.000 0.861 147 R HN 0.240 nan 8.270 nan 0.000 0.442 148 D N -1.025 119.372 120.400 -0.005 0.000 2.355 148 D HA -0.060 4.581 4.640 0.001 0.000 0.218 148 D C -0.018 176.383 176.300 0.169 0.000 1.004 148 D CA 0.252 54.256 54.000 0.007 0.000 0.880 148 D CB -0.062 40.694 40.800 -0.073 0.000 0.911 148 D HN 0.145 nan 8.370 nan 0.000 0.528 149 W N 2.183 123.497 121.300 0.023 0.000 2.190 149 W HA 0.219 4.880 4.660 0.001 0.000 0.330 149 W C -0.235 176.264 176.519 -0.034 0.000 1.299 149 W CA 0.117 57.464 57.345 0.004 0.000 1.215 149 W CB 0.453 29.887 29.460 -0.045 0.000 1.147 149 W HN -0.191 nan 8.180 nan 0.000 0.563 150 Q N 7.125 126.230 119.800 -1.159 0.000 2.289 150 Q HA 0.231 4.571 4.340 0.001 0.000 0.270 150 Q C -2.319 172.720 176.000 -1.602 0.000 1.038 150 Q CA -2.173 53.017 55.803 -1.022 0.000 0.812 150 Q CB 2.462 30.944 28.738 -0.427 0.000 1.300 150 Q HN 0.273 nan 8.270 nan 0.000 0.427 151 P HA 0.027 nan 4.420 nan 0.000 0.269 151 P C -0.473 176.563 177.300 -0.439 0.000 1.263 151 P CA 0.154 62.780 63.100 -0.791 0.000 0.813 151 P CB 0.331 31.852 31.700 -0.300 0.000 0.868 152 L N 3.797 124.797 121.223 -0.373 0.000 2.451 152 L HA 0.035 4.376 4.340 0.001 0.000 0.272 152 L C 1.705 178.570 176.870 -0.008 0.000 1.258 152 L CA -0.032 54.719 54.840 -0.147 0.000 1.132 152 L CB -0.834 41.213 42.059 -0.020 0.000 1.361 152 L HN 0.332 nan 8.230 nan 0.000 0.438 153 T N -0.632 113.914 114.554 -0.012 0.000 2.735 153 T HA -0.039 4.312 4.350 0.001 0.000 0.256 153 T C 1.026 175.772 174.700 0.076 0.000 1.042 153 T CA 1.238 63.359 62.100 0.035 0.000 1.147 153 T CB 0.185 69.067 68.868 0.023 0.000 0.865 153 T HN 0.672 nan 8.240 nan 0.000 0.421 154 S N -0.441 115.315 115.700 0.094 0.000 2.709 154 S HA 0.328 4.798 4.470 0.001 0.000 0.302 154 S C 0.399 175.128 174.600 0.216 0.000 1.127 154 S CA -0.959 57.330 58.200 0.148 0.000 0.905 154 S CB 1.039 64.322 63.200 0.138 0.000 1.151 154 S HN 0.468 nan 8.310 nan 0.000 0.510 155 W N 1.346 122.696 121.300 0.084 0.000 2.350 155 W HA -0.137 4.524 4.660 0.001 0.000 0.289 155 W C 0.907 177.543 176.519 0.196 0.000 1.215 155 W CA 2.187 59.609 57.345 0.128 0.000 1.236 155 W CB -0.554 28.936 29.460 0.050 0.000 1.130 155 W HN 0.866 nan 8.180 nan 0.000 0.541 156 E N 0.539 120.909 120.200 0.283 0.000 2.110 156 E HA -0.199 4.151 4.350 0.001 0.000 0.193 156 E C 2.045 178.684 176.600 0.065 0.000 0.988 156 E CA 1.421 57.928 56.400 0.177 0.000 0.804 156 E CB -0.384 29.418 29.700 0.169 0.000 0.745 156 E HN -0.058 nan 8.360 nan 0.000 0.458 157 K N -0.493 119.948 120.400 0.068 0.000 2.305 157 K HA 0.011 4.332 4.320 0.001 0.000 0.199 157 K C 1.754 178.367 176.600 0.021 0.000 1.047 157 K CA 0.216 56.515 56.287 0.021 0.000 0.976 157 K CB -0.196 32.301 32.500 -0.004 0.000 0.765 157 K HN 0.153 nan 8.250 nan 0.000 0.474 158 F N 1.703 121.568 119.950 -0.142 0.000 2.039 158 F HA -0.159 4.369 4.527 0.001 0.000 0.294 158 F C 2.107 177.831 175.800 -0.127 0.000 1.130 158 F CA 1.720 59.637 58.000 -0.138 0.000 1.189 158 F CB -0.560 38.243 39.000 -0.327 0.000 0.983 158 F HN -0.011 nan 8.300 nan 0.000 0.471 159 A N -0.020 122.591 122.820 -0.347 0.000 1.933 159 A HA -0.233 4.088 4.320 0.001 0.000 0.218 159 A C 2.034 179.540 177.584 -0.130 0.000 1.175 159 A CA 1.867 53.695 52.037 -0.350 0.000 0.628 159 A CB -1.055 17.802 19.000 -0.237 0.000 0.814 159 A HN 0.578 nan 8.150 nan 0.000 0.444 160 E N -0.373 119.807 120.200 -0.032 0.000 2.049 160 E HA -0.249 4.102 4.350 0.001 0.000 0.198 160 E C 1.657 178.237 176.600 -0.032 0.000 1.007 160 E CA 1.933 58.353 56.400 0.032 0.000 0.809 160 E CB -0.718 28.992 29.700 0.016 0.000 0.749 160 E HN 0.519 nan 8.360 nan 0.000 0.450 161 F N 0.080 119.866 119.950 -0.273 0.000 2.171 161 F HA -0.163 4.364 4.527 0.001 0.000 0.300 161 F C 2.229 177.792 175.800 -0.394 0.000 1.090 161 F CA 1.804 59.547 58.000 -0.428 0.000 1.293 161 F CB -0.809 37.774 39.000 -0.695 0.000 1.013 161 F HN 0.236 nan 8.300 nan 0.000 0.486 162 Y N 0.121 120.158 120.300 -0.439 0.000 2.165 162 Y HA -0.301 4.250 4.550 0.001 0.000 0.286 162 Y C 2.613 178.256 175.900 -0.429 0.000 1.155 162 Y CA 2.363 60.232 58.100 -0.385 0.000 1.164 162 Y CB -0.749 37.466 38.460 -0.409 0.000 0.978 162 Y HN 0.120 nan 8.280 nan 0.000 0.513 163 H N -1.696 117.258 119.070 -0.194 0.000 2.495 163 H HA -0.067 4.490 4.556 0.001 0.000 0.287 163 H C 2.064 177.195 175.328 -0.329 0.000 1.033 163 H CA 1.447 57.349 56.048 -0.243 0.000 1.307 163 H CB -0.541 29.182 29.762 -0.066 0.000 1.401 163 H HN 0.288 nan 8.280 nan 0.000 0.555 164 T N 0.945 115.322 114.554 -0.296 0.000 3.155 164 T HA -0.089 4.261 4.350 0.001 0.000 0.264 164 T C 0.088 174.541 174.700 -0.412 0.000 1.160 164 T CA -0.006 61.895 62.100 -0.331 0.000 1.075 164 T CB -0.651 67.993 68.868 -0.372 0.000 0.921 164 T HN 0.393 nan 8.240 nan 0.000 0.533 165 N N 2.068 120.476 118.700 -0.485 0.000 2.691 165 N HA -0.114 4.626 4.740 0.001 0.000 0.277 165 N C -2.788 172.473 175.510 -0.414 0.000 1.029 165 N CA 0.494 53.274 53.050 -0.449 0.000 0.798 165 N CB -0.157 38.139 38.487 -0.318 0.000 0.922 165 N HN 0.436 nan 8.380 nan 0.000 0.562 166 P HA 0.059 nan 4.420 nan 0.000 0.275 166 P C -0.123 177.039 177.300 -0.231 0.000 1.228 166 P CA -0.156 62.685 63.100 -0.432 0.000 0.786 166 P CB 1.198 32.476 31.700 -0.704 0.000 0.927 167 T N 2.798 117.268 114.554 -0.140 0.000 2.737 167 T HA 0.312 4.663 4.350 0.001 0.000 0.296 167 T C -0.460 174.293 174.700 0.089 0.000 0.922 167 T CA -0.125 61.945 62.100 -0.050 0.000 1.079 167 T CB -1.056 67.772 68.868 -0.066 0.000 0.892 167 T HN 0.367 nan 8.240 nan 0.000 0.514 168 C N 5.884 125.258 119.300 0.122 0.000 2.614 168 C HA 0.839 5.300 4.460 0.001 0.000 0.320 168 C C 0.011 175.079 174.990 0.131 0.000 1.200 168 C CA -1.101 58.046 59.018 0.215 0.000 1.700 168 C CB 1.396 29.245 27.740 0.183 0.000 2.275 168 C HN 1.050 nan 8.230 nan 0.000 0.492 169 R N 1.826 122.370 120.500 0.074 0.000 2.686 169 R HA 0.746 5.086 4.340 0.001 0.000 0.283 169 R C -1.658 174.536 176.300 -0.176 0.000 0.978 169 R CA -0.689 55.325 56.100 -0.144 0.000 0.897 169 R CB 1.207 31.296 30.300 -0.353 0.000 1.192 169 R HN 0.771 nan 8.270 nan 0.000 0.457 170 L N 5.862 126.959 121.223 -0.210 0.000 2.270 170 L HA 0.425 4.766 4.340 0.001 0.000 0.286 170 L C -0.228 176.508 176.870 -0.222 0.000 1.059 170 L CA -0.857 53.849 54.840 -0.223 0.000 0.839 170 L CB 0.524 42.396 42.059 -0.312 0.000 1.221 170 L HN 0.728 nan 8.230 nan 0.000 0.431 171 I N 1.780 122.212 120.570 -0.229 0.000 2.924 171 I HA 0.549 4.719 4.170 0.001 0.000 0.316 171 I C -0.801 175.250 176.117 -0.110 0.000 1.014 171 I CA -0.876 60.310 61.300 -0.190 0.000 1.106 171 I CB 1.710 39.580 38.000 -0.217 0.000 1.311 171 I HN 0.536 nan 8.210 nan 0.000 0.502 172 K N 3.256 123.621 120.400 -0.059 0.000 2.471 172 K HA 0.652 4.973 4.320 0.001 0.000 0.252 172 K C -1.982 174.625 176.600 0.011 0.000 0.938 172 K CA -0.597 55.707 56.287 0.027 0.000 0.796 172 K CB 2.298 34.807 32.500 0.015 0.000 1.161 172 K HN 0.649 nan 8.250 nan 0.000 0.425 173 V N 2.764 122.707 119.914 0.048 0.000 2.715 173 V HA 0.273 4.394 4.120 0.001 0.000 0.310 173 V C -0.510 175.560 176.094 -0.041 0.000 1.054 173 V CA -0.852 61.396 62.300 -0.088 0.000 0.928 173 V CB 1.766 33.416 31.823 -0.288 0.000 1.007 173 V HN 0.839 nan 8.190 nan 0.000 0.437 174 D N 3.141 123.513 120.400 -0.046 0.000 2.317 174 D HA 0.227 4.868 4.640 0.001 0.000 0.234 174 D C 0.914 177.202 176.300 -0.021 0.000 1.112 174 D CA -0.492 53.497 54.000 -0.020 0.000 0.840 174 D CB 1.501 42.295 40.800 -0.009 0.000 1.078 174 D HN 0.287 nan 8.370 nan 0.000 0.486 175 I N 3.158 123.723 120.570 -0.009 0.000 2.151 175 I HA -0.244 3.927 4.170 0.001 0.000 0.243 175 I C 2.136 178.268 176.117 0.025 0.000 1.080 175 I CA 1.197 62.513 61.300 0.026 0.000 1.339 175 I CB -0.770 37.275 38.000 0.074 0.000 1.039 175 I HN 0.545 nan 8.210 nan 0.000 0.409 176 E N 0.620 120.830 120.200 0.017 0.000 2.015 176 E HA -0.170 4.181 4.350 0.001 0.000 0.191 176 E C 2.282 178.885 176.600 0.006 0.000 0.991 176 E CA 2.266 58.673 56.400 0.011 0.000 0.802 176 E CB -0.459 29.246 29.700 0.009 0.000 0.759 176 E HN 0.613 nan 8.360 nan 0.000 0.447 177 T N -2.778 111.778 114.554 0.004 0.000 2.851 177 T HA 0.092 4.443 4.350 0.001 0.000 0.262 177 T C 1.631 176.336 174.700 0.008 0.000 1.043 177 T CA 1.636 63.739 62.100 0.005 0.000 1.140 177 T CB -0.005 68.865 68.868 0.003 0.000 0.872 177 T HN 0.322 nan 8.240 nan 0.000 0.446 178 G N 1.009 109.811 108.800 0.004 0.000 2.157 178 G HA2 -0.179 3.781 3.960 0.001 0.000 0.248 178 G HA3 -0.179 3.781 3.960 0.001 0.000 0.248 178 G C -0.181 174.732 174.900 0.022 0.000 0.979 178 G CA 0.046 45.157 45.100 0.018 0.000 0.650 178 G HN 0.621 nan 8.290 nan 0.000 0.529 179 E N 0.630 120.830 120.200 -0.001 0.000 2.313 179 E HA 0.481 4.832 4.350 0.001 0.000 0.276 179 E C 1.157 177.727 176.600 -0.050 0.000 1.031 179 E CA -0.363 56.034 56.400 -0.005 0.000 0.857 179 E CB 1.303 31.002 29.700 -0.002 0.000 1.040 179 E HN 0.746 nan 8.360 nan 0.000 0.408 180 L N -0.328 120.856 121.223 -0.065 0.000 2.375 180 L HA 0.601 4.942 4.340 0.001 0.000 0.268 180 L C 0.024 176.845 176.870 -0.081 0.000 1.058 180 L CA -0.635 54.130 54.840 -0.126 0.000 0.803 180 L CB 1.327 43.274 42.059 -0.186 0.000 1.212 180 L HN 0.384 nan 8.230 nan 0.000 0.451 181 E N 1.889 122.036 120.200 -0.088 0.000 2.361 181 E HA 0.289 4.639 4.350 0.001 0.000 0.270 181 E C -1.546 174.998 176.600 -0.094 0.000 0.911 181 E CA -0.687 55.671 56.400 -0.069 0.000 0.818 181 E CB 2.174 31.851 29.700 -0.038 0.000 1.332 181 E HN 0.626 nan 8.360 nan 0.000 0.402 182 V N 7.125 126.970 119.914 -0.115 0.000 2.420 182 V HA -0.034 4.087 4.120 0.001 0.000 0.274 182 V C 1.509 177.541 176.094 -0.105 0.000 1.003 182 V CA 0.630 62.843 62.300 -0.145 0.000 1.092 182 V CB -0.227 31.499 31.823 -0.163 0.000 1.002 182 V HN 0.690 nan 8.190 nan 0.000 0.473 183 I N 1.309 121.817 120.570 -0.105 0.000 3.728 183 I HA 0.384 4.555 4.170 0.001 0.000 0.307 183 I C 0.564 176.666 176.117 -0.024 0.000 1.276 183 I CA 0.415 61.675 61.300 -0.066 0.000 1.285 183 I CB 0.051 38.005 38.000 -0.076 0.000 1.038 183 I HN 0.696 nan 8.210 nan 0.000 0.445 184 H N 0.497 119.445 119.070 -0.204 0.000 3.141 184 H HA 0.430 4.987 4.556 0.001 0.000 0.309 184 H C -1.548 173.646 175.328 -0.224 0.000 1.083 184 H CA -0.504 55.404 56.048 -0.234 0.000 1.466 184 H CB 1.097 30.629 29.762 -0.384 0.000 2.095 184 H HN 0.307 nan 8.280 nan 0.000 0.467 185 Q N 2.815 122.147 119.800 -0.781 0.000 2.496 185 Q HA 0.635 4.976 4.340 0.001 0.000 0.286 185 Q C -1.646 173.988 176.000 -0.609 0.000 1.103 185 Q CA -0.802 54.699 55.803 -0.505 0.000 0.813 185 Q CB 2.224 30.829 28.738 -0.220 0.000 1.444 185 Q HN 0.670 nan 8.270 nan 0.000 0.443 186 D N -0.996 119.234 120.400 -0.283 0.000 2.766 186 D HA 0.068 4.708 4.640 0.001 0.000 0.244 186 D C -0.992 175.240 176.300 -0.112 0.000 1.198 186 D CA -0.107 53.775 54.000 -0.197 0.000 0.739 186 D CB 1.499 42.206 40.800 -0.156 0.000 1.379 186 D HN 0.561 nan 8.370 nan 0.000 0.437 187 T N -0.309 114.171 114.554 -0.123 0.000 3.393 187 T HA 0.657 5.008 4.350 0.001 0.000 0.248 187 T C 0.469 175.055 174.700 -0.191 0.000 0.992 187 T CA 0.036 62.053 62.100 -0.139 0.000 0.929 187 T CB -0.100 68.686 68.868 -0.137 0.000 1.065 187 T HN 0.501 nan 8.240 nan 0.000 0.597 188 A N 0.643 123.360 122.820 -0.171 0.000 2.384 188 A HA 0.602 4.923 4.320 0.001 0.000 0.312 188 A C -1.062 176.490 177.584 -0.053 0.000 1.113 188 A CA -1.016 50.889 52.037 -0.221 0.000 0.779 188 A CB 0.830 19.623 19.000 -0.346 0.000 1.307 188 A HN 0.484 nan 8.150 nan 0.000 0.436 189 W N 3.767 124.897 121.300 -0.283 0.000 2.605 189 W HA 0.474 5.135 4.660 0.001 0.000 0.327 189 W C -1.055 175.496 176.519 0.053 0.000 1.332 189 W CA -0.654 56.609 57.345 -0.136 0.000 1.403 189 W CB -0.448 28.924 29.460 -0.147 0.000 1.452 189 W HN 0.513 nan 8.180 nan 0.000 0.503 190 L N 5.751 127.215 121.223 0.402 0.000 2.400 190 L HA 0.952 5.292 4.340 0.001 0.000 0.264 190 L C 0.972 178.016 176.870 0.291 0.000 1.061 190 L CA -0.753 54.293 54.840 0.343 0.000 0.799 190 L CB 1.065 43.308 42.059 0.306 0.000 1.240 190 L HN 0.492 nan 8.230 nan 0.000 0.461 191 G N -2.151 106.838 108.800 0.315 0.000 2.441 191 G HA2 0.218 4.179 3.960 0.001 0.000 0.294 191 G HA3 0.218 4.179 3.960 0.001 0.000 0.294 191 G C -0.924 174.162 174.900 0.310 0.000 1.393 191 G CA -0.688 44.641 45.100 0.381 0.000 0.796 191 G HN 0.865 nan 8.290 nan 0.000 0.494 192 H N 0.273 119.426 119.070 0.138 0.000 2.385 192 H HA -0.126 4.430 4.556 0.001 0.000 0.319 192 H C -2.154 173.196 175.328 0.037 0.000 0.985 192 H CA 0.447 56.512 56.048 0.029 0.000 1.067 192 H CB -0.471 29.266 29.762 -0.041 0.000 1.610 192 H HN 0.330 nan 8.280 nan 0.000 0.361 193 P HA 0.245 nan 4.420 nan 0.000 0.280 193 P C -0.099 177.110 177.300 -0.152 0.000 1.244 193 P CA -0.091 62.967 63.100 -0.071 0.000 0.784 193 P CB 1.012 32.670 31.700 -0.071 0.000 0.913 194 I N 0.292 120.795 120.570 -0.112 0.000 2.571 194 I HA 0.368 4.539 4.170 0.001 0.000 0.286 194 I C -0.618 175.639 176.117 0.232 0.000 1.134 194 I CA -1.312 60.004 61.300 0.027 0.000 1.052 194 I CB 1.339 39.305 38.000 -0.056 0.000 1.237 194 I HN 0.168 nan 8.210 nan 0.000 0.435 195 Y N 4.023 124.382 120.300 0.098 0.000 2.597 195 Y HA 0.161 4.712 4.550 0.001 0.000 0.336 195 Y C 1.094 176.858 175.900 -0.228 0.000 1.216 195 Y CA -0.043 58.048 58.100 -0.015 0.000 1.463 195 Y CB 0.675 39.088 38.460 -0.079 0.000 1.303 195 Y HN 0.517 nan 8.280 nan 0.000 0.576 196 R N 5.975 126.329 120.500 -0.244 0.000 2.370 196 R HA 0.061 4.401 4.340 0.001 0.000 0.309 196 R C -1.940 173.997 176.300 -0.606 0.000 1.059 196 R CA -1.414 54.031 56.100 -1.092 0.000 0.981 196 R CB 0.677 30.469 30.300 -0.848 0.000 0.972 196 R HN 0.525 nan 8.270 nan 0.000 0.437 197 P HA -0.258 nan 4.420 nan 0.000 0.229 197 P C 0.028 177.057 177.300 -0.451 0.000 0.791 197 P CA 1.780 64.643 63.100 -0.396 0.000 1.091 197 P CB -0.084 31.513 31.700 -0.172 0.000 0.715 198 F N -1.078 118.781 119.950 -0.152 0.000 2.640 198 F HA 0.341 4.869 4.527 0.001 0.000 0.331 198 F C 0.249 175.979 175.800 -0.117 0.000 1.200 198 F CA 0.063 58.002 58.000 -0.100 0.000 1.278 198 F CB -0.612 38.364 39.000 -0.040 0.000 1.571 198 F HN -0.098 nan 8.300 nan 0.000 0.576 199 D N -0.087 120.281 120.400 -0.053 0.000 2.668 199 D HA 0.065 4.706 4.640 0.001 0.000 0.234 199 D C 0.133 176.412 176.300 -0.035 0.000 1.349 199 D CA -0.217 53.756 54.000 -0.044 0.000 0.889 199 D CB 0.241 40.998 40.800 -0.073 0.000 1.520 199 D HN -0.008 nan 8.370 nan 0.000 0.521 200 D N 0.322 120.700 120.400 -0.036 0.000 2.354 200 D HA -0.130 4.511 4.640 0.001 0.000 0.216 200 D C 1.769 178.176 176.300 0.179 0.000 0.970 200 D CA 0.787 54.811 54.000 0.041 0.000 0.905 200 D CB 0.221 40.980 40.800 -0.068 0.000 0.903 200 D HN 0.361 nan 8.370 nan 0.000 0.508 201 S N -0.673 115.078 115.700 0.085 0.000 2.368 201 S HA -0.085 4.386 4.470 0.001 0.000 0.225 201 S C 0.896 175.546 174.600 0.084 0.000 1.030 201 S CA 0.827 59.072 58.200 0.076 0.000 0.999 201 S CB -0.045 63.181 63.200 0.043 0.000 0.844 201 S HN 0.145 nan 8.310 nan 0.000 0.459 202 T N 1.938 116.535 114.554 0.071 0.000 2.837 202 T HA 0.614 4.964 4.350 0.001 0.000 0.285 202 T C -0.972 173.789 174.700 0.103 0.000 0.984 202 T CA -0.503 61.646 62.100 0.083 0.000 1.049 202 T CB 1.669 70.569 68.868 0.053 0.000 0.947 202 T HN 0.038 nan 8.240 nan 0.000 0.472 203 V N 2.571 122.554 119.914 0.116 0.000 2.462 203 V HA 0.554 4.675 4.120 0.001 0.000 0.288 203 V C 0.591 176.814 176.094 0.214 0.000 1.020 203 V CA -1.033 61.304 62.300 0.061 0.000 0.857 203 V CB 1.635 33.355 31.823 -0.172 0.000 1.013 203 V HN 1.076 nan 8.190 nan 0.000 0.431 204 G N 3.985 112.982 108.800 0.327 0.000 2.390 204 G HA2 0.649 4.609 3.960 0.001 0.000 0.270 204 G HA3 0.649 4.609 3.960 0.001 0.000 0.270 204 G C -0.788 174.179 174.900 0.111 0.000 1.211 204 G CA -0.127 45.076 45.100 0.171 0.000 0.842 204 G HN 0.730 nan 8.290 nan 0.000 0.519 205 F N 0.299 120.192 119.950 -0.094 0.000 2.922 205 F HA 0.818 5.346 4.527 0.001 0.000 0.345 205 F C -0.140 175.625 175.800 -0.060 0.000 1.209 205 F CA -1.279 56.658 58.000 -0.104 0.000 1.018 205 F CB 1.155 40.096 39.000 -0.098 0.000 1.472 205 F HN 0.826 nan 8.300 nan 0.000 0.521 206 C N -0.816 118.413 119.300 -0.118 0.000 3.275 206 C HA 0.565 5.025 4.460 0.001 0.000 0.340 206 C C -1.886 173.075 174.990 -0.048 0.000 1.366 206 C CA -0.767 58.112 59.018 -0.232 0.000 1.227 206 C CB 1.278 28.977 27.740 -0.068 0.000 1.512 206 C HN 1.058 nan 8.230 nan 0.000 0.461 207 H N 1.399 120.480 119.070 0.019 0.000 2.517 207 H HA 0.592 5.149 4.556 0.001 0.000 0.317 207 H C 0.210 175.493 175.328 -0.075 0.000 1.080 207 H CA 0.121 56.175 56.048 0.010 0.000 1.301 207 H CB 1.211 31.021 29.762 0.079 0.000 1.425 207 H HN 0.634 nan 8.280 nan 0.000 0.471 208 E N 0.988 121.089 120.200 -0.164 0.000 2.322 208 E HA 0.529 4.880 4.350 0.001 0.000 0.257 208 E C 0.820 177.211 176.600 -0.349 0.000 1.155 208 E CA -0.314 55.751 56.400 -0.559 0.000 0.936 208 E CB 1.368 30.022 29.700 -1.743 0.000 1.130 208 E HN 0.903 nan 8.360 nan 0.000 0.465 209 G N 0.707 109.237 108.800 -0.450 0.000 2.423 209 G HA2 -0.086 3.875 3.960 0.001 0.000 0.684 209 G HA3 -0.086 3.875 3.960 0.001 0.000 0.684 209 G C -2.750 172.059 174.900 -0.153 0.000 1.309 209 G CA -0.870 43.949 45.100 -0.468 0.000 0.950 209 G HN 0.417 nan 8.290 nan 0.000 0.587 210 P HA 0.078 nan 4.420 nan 0.000 0.264 210 P C 0.870 178.238 177.300 0.113 0.000 1.183 210 P CA 0.679 63.858 63.100 0.132 0.000 0.763 210 P CB -0.111 31.644 31.700 0.091 0.000 0.807 211 H N 0.368 119.456 119.070 0.030 0.000 2.560 211 H HA -0.087 4.470 4.556 0.001 0.000 0.283 211 H C 0.320 175.650 175.328 0.004 0.000 1.028 211 H CA 0.381 56.424 56.048 -0.008 0.000 1.221 211 H CB -0.056 29.700 29.762 -0.011 0.000 1.363 211 H HN 0.247 nan 8.280 nan 0.000 0.594 212 D N 1.933 122.357 120.400 0.040 0.000 2.278 212 D HA -0.016 4.625 4.640 0.001 0.000 0.228 212 D C 1.590 177.876 176.300 -0.023 0.000 1.020 212 D CA 0.814 54.773 54.000 -0.067 0.000 0.922 212 D CB -0.238 40.569 40.800 0.012 0.000 1.051 212 D HN 0.477 nan 8.370 nan 0.000 0.452 213 L N 0.686 121.891 121.223 -0.029 0.000 2.803 213 L HA 0.343 4.684 4.340 0.001 0.000 0.241 213 L C -0.027 176.799 176.870 -0.074 0.000 1.404 213 L CA -0.314 54.514 54.840 -0.021 0.000 1.211 213 L CB -0.220 41.859 42.059 0.034 0.000 1.585 213 L HN -0.224 nan 8.230 nan 0.000 0.430 214 V N 0.817 120.705 119.914 -0.042 0.000 2.623 214 V HA 0.243 4.364 4.120 0.001 0.000 0.304 214 V C 0.523 176.619 176.094 0.003 0.000 1.054 214 V CA -0.458 61.858 62.300 0.027 0.000 0.882 214 V CB 1.902 33.713 31.823 -0.019 0.000 1.002 214 V HN 0.558 nan 8.190 nan 0.000 0.424 215 D N 5.706 126.145 120.400 0.064 0.000 2.126 215 D HA 0.033 4.673 4.640 0.001 0.000 0.190 215 D C 0.544 176.730 176.300 -0.191 0.000 1.001 215 D CA 1.944 55.928 54.000 -0.025 0.000 0.841 215 D CB 0.049 40.930 40.800 0.134 0.000 0.949 215 D HN 1.289 nan 8.370 nan 0.000 0.446 216 A N -1.088 121.741 122.820 0.016 0.000 2.571 216 A HA 0.561 4.882 4.320 0.001 0.000 0.296 216 A C -0.841 176.773 177.584 0.050 0.000 1.005 216 A CA -0.725 51.234 52.037 -0.130 0.000 0.682 216 A CB 0.805 19.584 19.000 -0.367 0.000 1.292 216 A HN 0.345 nan 8.150 nan 0.000 0.420 220 L N 2.067 123.280 121.223 -0.017 0.000 2.466 220 L HA 0.913 5.253 4.340 0.001 0.000 0.258 220 L C -1.333 175.680 176.870 0.239 0.000 0.973 220 L CA -1.009 53.901 54.840 0.118 0.000 0.826 220 L CB 2.296 44.402 42.059 0.077 0.000 1.372 220 L HN 0.297 nan 8.230 nan 0.000 0.409 221 V N 2.604 122.655 119.914 0.228 0.000 3.098 221 V HA 0.531 4.652 4.120 0.001 0.000 0.294 221 V C -1.090 175.059 176.094 0.092 0.000 1.351 221 V CA -0.677 61.715 62.300 0.153 0.000 0.999 221 V CB 2.559 34.443 31.823 0.101 0.000 1.104 221 V HN 0.876 nan 8.190 nan 0.000 0.438 222 N N 2.750 121.489 118.700 0.065 0.000 2.467 222 N HA 0.287 5.028 4.740 0.001 0.000 0.262 222 N C 0.934 176.461 175.510 0.029 0.000 1.234 222 N CA 0.328 53.409 53.050 0.053 0.000 0.952 222 N CB 0.826 39.344 38.487 0.051 0.000 1.158 222 N HN 0.866 nan 8.380 nan 0.000 0.463 223 E N 0.579 120.804 120.200 0.041 0.000 2.118 223 E HA -0.279 4.072 4.350 0.001 0.000 0.195 223 E C 0.792 177.405 176.600 0.021 0.000 0.992 223 E CA 1.358 57.779 56.400 0.034 0.000 0.804 223 E CB 0.039 29.797 29.700 0.096 0.000 0.741 223 E HN 0.715 nan 8.360 nan 0.000 0.458 224 D N -1.350 119.067 120.400 0.028 0.000 2.264 224 D HA -0.109 4.531 4.640 0.001 0.000 0.208 224 D C 1.369 177.679 176.300 0.016 0.000 0.966 224 D CA 1.257 55.270 54.000 0.022 0.000 0.864 224 D CB 0.225 41.041 40.800 0.026 0.000 0.933 224 D HN 0.387 nan 8.370 nan 0.000 0.499 225 G N 0.169 108.979 108.800 0.017 0.000 2.192 225 G HA2 -0.217 3.744 3.960 0.001 0.000 0.193 225 G HA3 -0.217 3.744 3.960 0.001 0.000 0.193 225 G C 0.315 175.242 174.900 0.045 0.000 0.999 225 G CA 0.352 45.466 45.100 0.024 0.000 0.659 225 G HN 0.802 nan 8.290 nan 0.000 0.503 226 S N -0.887 114.839 115.700 0.043 0.000 2.747 226 S HA 0.646 5.116 4.470 0.001 0.000 0.300 226 S C 0.523 175.159 174.600 0.061 0.000 1.121 226 S CA 0.423 58.655 58.200 0.053 0.000 0.995 226 S CB 1.317 64.544 63.200 0.045 0.000 1.113 226 S HN 0.934 nan 8.310 nan 0.000 0.547 227 N N -0.967 117.774 118.700 0.069 0.000 2.754 227 N HA -0.118 4.623 4.740 0.001 0.000 0.248 227 N C -0.956 174.617 175.510 0.105 0.000 1.093 227 N CA 0.221 53.317 53.050 0.077 0.000 0.699 227 N CB -1.185 37.340 38.487 0.064 0.000 1.016 227 N HN 0.481 nan 8.380 nan 0.000 0.552 228 V N 1.280 121.269 119.914 0.126 0.000 2.450 228 V HA 0.100 4.220 4.120 0.001 0.000 0.281 228 V C 0.696 176.963 176.094 0.287 0.000 1.019 228 V CA 0.653 63.070 62.300 0.194 0.000 1.062 228 V CB 0.205 32.107 31.823 0.131 0.000 0.979 228 V HN 0.322 nan 8.190 nan 0.000 0.477 229 R N 4.004 124.672 120.500 0.280 0.000 2.799 229 R HA 0.698 5.039 4.340 0.001 0.000 0.270 229 R C -0.987 175.183 176.300 -0.216 0.000 1.010 229 R CA -1.265 54.895 56.100 0.098 0.000 0.916 229 R CB 1.033 31.340 30.300 0.012 0.000 1.228 229 R HN 0.579 nan 8.270 nan 0.000 0.469 230 K N 0.923 120.961 120.400 -0.603 0.000 2.183 230 K HA 0.379 4.699 4.320 0.001 0.000 0.274 230 K C 0.172 176.462 176.600 -0.517 0.000 1.009 230 K CA -0.710 55.008 56.287 -0.949 0.000 0.888 230 K CB 1.357 33.169 32.500 -1.147 0.000 1.078 230 K HN 0.583 nan 8.250 nan 0.000 0.459 231 I N 0.637 120.910 120.570 -0.495 0.000 2.194 231 I HA -0.239 3.931 4.170 0.001 0.000 0.246 231 I C 1.095 177.041 176.117 -0.286 0.000 1.093 231 I CA 1.458 62.556 61.300 -0.337 0.000 1.355 231 I CB -0.177 37.591 38.000 -0.386 0.000 1.046 231 I HN 0.694 nan 8.210 nan 0.000 0.413 232 K N 0.501 120.690 120.400 -0.352 0.000 2.385 232 K HA 0.133 4.454 4.320 0.001 0.000 0.248 232 K C 0.628 177.093 176.600 -0.225 0.000 0.955 232 K CA -0.473 55.662 56.287 -0.253 0.000 0.816 232 K CB 2.034 34.367 32.500 -0.279 0.000 1.250 232 K HN -0.086 nan 8.250 nan 0.000 0.434 233 E N 1.779 121.896 120.200 -0.139 0.000 2.268 233 E HA -0.204 4.147 4.350 0.001 0.000 0.195 233 E C -0.675 175.923 176.600 -0.002 0.000 0.995 233 E CA 0.776 57.122 56.400 -0.089 0.000 0.836 233 E CB -0.003 29.662 29.700 -0.058 0.000 0.763 233 E HN 0.733 nan 8.360 nan 0.000 0.491 234 H N -1.239 117.732 119.070 -0.165 0.000 3.665 234 H HA -0.158 4.399 4.556 0.001 0.000 0.316 234 H C -1.436 173.849 175.328 -0.072 0.000 0.870 234 H CA 0.314 56.277 56.048 -0.142 0.000 0.947 234 H CB -1.330 28.336 29.762 -0.161 0.000 1.453 234 H HN 0.212 nan 8.280 nan 0.000 0.339 235 A N 4.972 127.559 122.820 -0.388 0.000 2.388 235 A HA 0.350 4.671 4.320 0.001 0.000 0.257 235 A C 0.269 177.579 177.584 -0.456 0.000 1.095 235 A CA -0.175 51.699 52.037 -0.272 0.000 0.791 235 A CB 0.308 19.277 19.000 -0.052 0.000 1.029 235 A HN 0.664 nan 8.150 nan 0.000 0.489 236 E N 0.857 120.921 120.200 -0.226 0.000 2.491 236 E HA 0.356 4.707 4.350 0.001 0.000 0.250 236 E C 1.130 177.674 176.600 -0.093 0.000 1.061 236 E CA 1.670 57.990 56.400 -0.134 0.000 0.942 236 E CB -0.116 29.568 29.700 -0.027 0.000 0.957 236 E HN 1.251 nan 8.360 nan 0.000 0.480 237 G N 3.037 111.778 108.800 -0.100 0.000 2.218 237 G HA2 -0.293 3.667 3.960 0.001 0.000 0.216 237 G HA3 -0.293 3.667 3.960 0.001 0.000 0.216 237 G C 0.182 175.049 174.900 -0.055 0.000 0.994 237 G CA -0.054 45.030 45.100 -0.027 0.000 0.637 237 G HN 0.523 nan 8.290 nan 0.000 0.505 238 E N 1.218 121.312 120.200 -0.177 0.000 2.200 238 E HA 0.602 4.952 4.350 0.001 0.000 0.283 238 E C -0.514 175.952 176.600 -0.224 0.000 1.015 238 E CA -0.203 56.004 56.400 -0.323 0.000 0.819 238 E CB 0.690 30.162 29.700 -0.380 0.000 1.081 238 E HN 0.129 nan 8.360 nan 0.000 0.397 239 S N 3.237 118.831 115.700 -0.177 0.000 2.472 239 S HA 0.415 4.886 4.470 0.001 0.000 0.303 239 S C -0.914 173.660 174.600 -0.045 0.000 1.099 239 S CA -0.734 57.440 58.200 -0.043 0.000 1.077 239 S CB 1.143 64.354 63.200 0.017 0.000 1.031 239 S HN 0.546 nan 8.310 nan 0.000 0.487 240 C N 2.036 121.314 119.300 -0.038 0.000 2.411 240 C HA 0.968 5.429 4.460 0.001 0.000 0.330 240 C C 0.696 175.651 174.990 -0.058 0.000 1.224 240 C CA -0.432 58.562 59.018 -0.040 0.000 1.770 240 C CB 1.201 28.800 27.740 -0.235 0.000 2.297 240 C HN 0.923 nan 8.230 nan 0.000 0.507 241 T N -0.201 114.341 114.554 -0.021 0.000 2.700 241 T HA 0.422 4.773 4.350 0.001 0.000 0.307 241 T C -0.744 173.951 174.700 -0.008 0.000 1.580 241 T CA -0.184 61.832 62.100 -0.140 0.000 0.992 241 T CB 0.508 69.139 68.868 -0.394 0.000 1.577 241 T HN 0.912 nan 8.240 nan 0.000 0.496 242 H N -0.182 118.952 119.070 0.107 0.000 2.992 242 H HA -0.084 4.472 4.556 0.001 0.000 0.266 242 H C 0.379 175.904 175.328 0.328 0.000 1.200 242 H CA 1.129 57.290 56.048 0.190 0.000 1.135 242 H CB -1.729 28.146 29.762 0.188 0.000 1.282 242 H HN 0.797 nan 8.280 nan 0.000 0.351 243 E N 1.343 121.724 120.200 0.301 0.000 2.415 243 E HA 0.302 4.652 4.350 0.001 0.000 0.262 243 E C 0.264 177.055 176.600 0.318 0.000 1.038 243 E CA 0.068 56.595 56.400 0.212 0.000 0.921 243 E CB 0.596 30.275 29.700 -0.034 0.000 0.950 243 E HN 0.379 nan 8.360 nan 0.000 0.438 244 F N -0.986 118.974 119.950 0.015 0.000 2.669 244 F HA 0.439 4.967 4.527 0.001 0.000 0.315 244 F C -1.668 174.137 175.800 0.008 0.000 1.109 244 F CA -1.650 56.360 58.000 0.016 0.000 1.028 244 F CB 0.317 39.430 39.000 0.188 0.000 1.287 244 F HN 0.389 nan 8.300 nan 0.000 0.452 245 W N 4.357 125.729 121.300 0.119 0.000 2.210 245 W HA 0.505 5.166 4.660 0.001 0.000 0.330 245 W C 0.124 176.723 176.519 0.134 0.000 1.334 245 W CA -0.545 56.822 57.345 0.036 0.000 1.227 245 W CB 0.764 30.259 29.460 0.058 0.000 1.178 245 W HN 0.427 nan 8.180 nan 0.000 0.560 246 I N 6.195 126.967 120.570 0.337 0.000 2.496 246 I HA -0.007 4.164 4.170 0.001 0.000 0.285 246 I C -1.190 175.040 176.117 0.188 0.000 1.080 246 I CA -1.662 59.794 61.300 0.260 0.000 1.404 246 I CB 0.826 38.895 38.000 0.115 0.000 1.403 246 I HN 0.228 nan 8.210 nan 0.000 0.539 247 P HA -0.286 nan 4.420 nan 0.000 0.222 247 P C 0.879 178.058 177.300 -0.202 0.000 1.159 247 P CA 1.716 64.846 63.100 0.051 0.000 0.920 247 P CB -0.048 31.735 31.700 0.138 0.000 0.793 248 D N -2.056 117.914 120.400 -0.717 0.000 2.371 248 D HA -0.000 4.641 4.640 0.001 0.000 0.221 248 D C 1.378 177.665 176.300 -0.021 0.000 0.986 248 D CA 1.095 54.756 54.000 -0.565 0.000 0.899 248 D CB -1.179 39.161 40.800 -0.766 0.000 0.902 248 D HN 0.335 nan 8.370 nan 0.000 0.530 249 G N 0.165 108.963 108.800 -0.002 0.000 2.148 249 G HA2 -0.376 3.584 3.960 0.001 0.000 0.254 249 G HA3 -0.376 3.584 3.960 0.001 0.000 0.254 249 G C 1.157 176.057 174.900 0.000 0.000 0.981 249 G CA 1.122 46.208 45.100 -0.024 0.000 0.670 249 G HN 0.718 nan 8.290 nan 0.000 0.528 250 S N -1.007 114.703 115.700 0.016 0.000 2.419 250 S HA 0.537 5.008 4.470 0.001 0.000 0.233 250 S C 1.220 175.878 174.600 0.097 0.000 1.016 250 S CA 1.875 60.094 58.200 0.031 0.000 0.974 250 S CB 0.082 63.282 63.200 0.001 0.000 0.786 250 S HN 2.328 nan 8.310 nan 0.000 0.492 254 Y N -1.346 118.900 120.300 -0.090 0.000 2.744 254 Y HA 0.836 5.387 4.550 0.001 0.000 0.330 254 Y C -1.297 174.694 175.900 0.152 0.000 1.263 254 Y CA -1.545 56.585 58.100 0.049 0.000 1.065 254 Y CB 0.814 39.255 38.460 -0.031 0.000 1.306 254 Y HN 0.730 nan 8.280 nan 0.000 0.459 255 V N 2.145 122.246 119.914 0.311 0.000 2.604 255 V HA 0.727 4.848 4.120 0.001 0.000 0.305 255 V C -0.633 175.611 176.094 0.251 0.000 1.043 255 V CA -0.277 62.157 62.300 0.224 0.000 0.888 255 V CB 1.546 33.549 31.823 0.300 0.000 0.995 255 V HN 0.999 nan 8.190 nan 0.000 0.429 256 S N 3.803 119.610 115.700 0.179 0.000 2.566 256 S HA 0.818 5.289 4.470 0.001 0.000 0.298 256 S C -1.346 173.203 174.600 -0.086 0.000 1.083 256 S CA -0.727 57.479 58.200 0.009 0.000 0.978 256 S CB 2.036 65.156 63.200 -0.133 0.000 1.073 256 S HN 0.741 nan 8.310 nan 0.000 0.491 257 Y N 1.510 121.593 120.300 -0.361 0.000 2.373 257 Y HA 0.653 5.204 4.550 0.001 0.000 0.336 257 Y C -2.040 173.612 175.900 -0.414 0.000 0.979 257 Y CA -1.409 56.531 58.100 -0.267 0.000 1.080 257 Y CB 1.148 39.563 38.460 -0.075 0.000 1.190 257 Y HN 0.725 nan 8.280 nan 0.000 0.446 258 F N 5.261 124.930 119.950 -0.468 0.000 2.415 258 F HA 0.380 4.908 4.527 0.001 0.000 0.348 258 F C -0.028 175.525 175.800 -0.412 0.000 1.119 258 F CA -1.113 56.700 58.000 -0.311 0.000 1.069 258 F CB 1.250 40.110 39.000 -0.234 0.000 1.124 258 F HN 0.379 nan 8.300 nan 0.000 0.472 259 K N 1.392 121.822 120.400 0.050 0.000 2.419 259 K HA 0.458 4.778 4.320 0.001 0.000 0.282 259 K C 0.766 177.390 176.600 0.039 0.000 1.056 259 K CA 0.398 56.752 56.287 0.112 0.000 1.035 259 K CB 0.074 32.644 32.500 0.116 0.000 0.921 259 K HN 0.969 nan 8.250 nan 0.000 0.472 260 G N 2.065 110.879 108.800 0.024 0.000 2.134 260 G HA2 -0.274 3.687 3.960 0.001 0.000 0.209 260 G HA3 -0.274 3.687 3.960 0.001 0.000 0.209 260 G C 0.423 175.296 174.900 -0.045 0.000 0.993 260 G CA 0.321 45.422 45.100 0.003 0.000 0.669 260 G HN 0.710 nan 8.290 nan 0.000 0.519 261 Q N -0.554 119.178 119.800 -0.113 0.000 2.185 261 Q HA 0.253 4.594 4.340 0.001 0.000 0.234 261 Q C 1.455 177.389 176.000 -0.110 0.000 0.819 261 Q CA 1.096 56.828 55.803 -0.119 0.000 0.961 261 Q CB 0.491 29.160 28.738 -0.115 0.000 1.140 261 Q HN 0.656 nan 8.270 nan 0.000 0.492 262 T N 1.091 115.582 114.554 -0.105 0.000 3.866 262 T HA -0.222 4.129 4.350 0.001 0.000 0.344 262 T C -1.238 173.507 174.700 0.076 0.000 0.760 262 T CA 1.728 63.869 62.100 0.069 0.000 1.852 262 T CB -0.984 67.930 68.868 0.077 0.000 1.891 262 T HN 0.508 nan 8.240 nan 0.000 0.783 263 D N -0.185 120.194 120.400 -0.034 0.000 2.936 263 D HA 0.492 5.133 4.640 0.001 0.000 0.238 263 D C -0.399 175.944 176.300 0.070 0.000 1.248 263 D CA -0.616 53.410 54.000 0.043 0.000 0.903 263 D CB 1.159 41.969 40.800 0.016 0.000 1.544 263 D HN 0.262 nan 8.370 nan 0.000 0.543 264 R N 0.802 121.397 120.500 0.158 0.000 2.312 264 R HA 0.714 5.055 4.340 0.001 0.000 0.311 264 R C -0.552 175.813 176.300 0.108 0.000 1.004 264 R CA -0.922 55.289 56.100 0.185 0.000 0.902 264 R CB 1.293 31.718 30.300 0.209 0.000 1.073 264 R HN 0.259 nan 8.270 nan 0.000 0.457 265 V N 0.593 120.580 119.914 0.122 0.000 2.656 265 V HA 0.563 4.683 4.120 0.001 0.000 0.307 265 V C 0.082 176.171 176.094 -0.010 0.000 1.051 265 V CA -1.127 61.192 62.300 0.033 0.000 0.893 265 V CB 1.639 33.470 31.823 0.012 0.000 0.999 265 V HN 0.610 nan 8.190 nan 0.000 0.426 266 I N 3.965 124.468 120.570 -0.112 0.000 2.575 266 I HA 0.400 4.571 4.170 0.001 0.000 0.285 266 I C -0.694 175.201 176.117 -0.370 0.000 1.085 266 I CA 0.075 61.290 61.300 -0.142 0.000 1.403 266 I CB 0.627 38.581 38.000 -0.077 0.000 1.409 266 I HN 0.631 nan 8.210 nan 0.000 0.557 267 Y N 4.081 124.087 120.300 -0.490 0.000 2.512 267 Y HA 0.445 4.995 4.550 0.001 0.000 0.348 267 Y C -0.359 175.229 175.900 -0.519 0.000 0.990 267 Y CA -0.875 56.868 58.100 -0.596 0.000 1.033 267 Y CB 2.055 39.886 38.460 -1.047 0.000 1.259 267 Y HN 0.364 nan 8.280 nan 0.000 0.461 268 K N 2.102 122.457 120.400 -0.075 0.000 2.323 268 K HA 0.816 5.137 4.320 0.001 0.000 0.259 268 K C -1.250 175.406 176.600 0.093 0.000 0.947 268 K CA -0.800 55.476 56.287 -0.019 0.000 0.819 268 K CB 1.761 34.247 32.500 -0.022 0.000 1.109 268 K HN 0.663 nan 8.250 nan 0.000 0.429 269 A N 3.070 125.965 122.820 0.125 0.000 2.318 269 A HA 0.274 4.595 4.320 0.001 0.000 0.324 269 A C -0.484 177.164 177.584 0.106 0.000 1.170 269 A CA -0.767 51.348 52.037 0.129 0.000 0.810 269 A CB 0.634 19.710 19.000 0.127 0.000 1.198 269 A HN 0.728 nan 8.150 nan 0.000 0.484 270 N N 4.046 122.802 118.700 0.093 0.000 2.431 270 N HA 0.107 4.847 4.740 0.001 0.000 0.265 270 N C -1.487 174.097 175.510 0.124 0.000 1.184 270 N CA -1.579 51.531 53.050 0.101 0.000 0.943 270 N CB 1.300 39.827 38.487 0.068 0.000 1.080 270 N HN 0.364 nan 8.380 nan 0.000 0.477 271 P HA -0.126 nan 4.420 nan 0.000 0.218 271 P C 0.494 177.870 177.300 0.127 0.000 1.148 271 P CA 1.249 64.492 63.100 0.238 0.000 0.822 271 P CB 0.695 32.565 31.700 0.283 0.000 0.784 272 E N -0.464 119.786 120.200 0.084 0.000 2.065 272 E HA -0.005 4.346 4.350 0.001 0.000 0.191 272 E C 2.139 178.765 176.600 0.044 0.000 0.960 272 E CA 1.231 57.664 56.400 0.055 0.000 0.824 272 E CB -1.188 28.536 29.700 0.039 0.000 0.793 272 E HN 0.165 nan 8.360 nan 0.000 0.459 273 T N 1.473 116.052 114.554 0.041 0.000 2.962 273 T HA -0.063 4.287 4.350 0.001 0.000 0.270 273 T C 0.720 175.435 174.700 0.025 0.000 1.088 273 T CA 0.343 62.461 62.100 0.030 0.000 1.127 273 T CB -0.044 68.842 68.868 0.030 0.000 0.883 273 T HN 0.035 nan 8.240 nan 0.000 0.493 274 L N 0.972 122.213 121.223 0.031 0.000 3.843 274 L HA -0.191 4.150 4.340 0.001 0.000 0.411 274 L C 0.359 177.232 176.870 0.005 0.000 1.205 274 L CA 0.765 55.612 54.840 0.011 0.000 0.945 274 L CB -1.855 40.198 42.059 -0.009 0.000 1.929 274 L HN 0.570 nan 8.230 nan 0.000 0.934 275 E N -1.444 118.771 120.200 0.025 0.000 2.145 275 E HA 0.627 4.977 4.350 0.001 0.000 0.270 275 E C -0.008 176.625 176.600 0.056 0.000 0.906 275 E CA -0.969 55.449 56.400 0.029 0.000 0.761 275 E CB 0.951 30.669 29.700 0.029 0.000 1.116 275 E HN 0.289 nan 8.360 nan 0.000 0.408 276 N N 2.369 121.109 118.700 0.066 0.000 2.493 276 N HA 0.297 5.038 4.740 0.001 0.000 0.275 276 N C -1.025 174.590 175.510 0.176 0.000 1.186 276 N CA -0.590 52.540 53.050 0.133 0.000 0.978 276 N CB 0.892 39.456 38.487 0.128 0.000 1.184 276 N HN 0.702 nan 8.380 nan 0.000 0.487 277 E N -1.473 118.883 120.200 0.260 0.000 2.347 277 E HA 0.181 4.531 4.350 0.001 0.000 0.285 277 E C -1.393 175.256 176.600 0.082 0.000 0.925 277 E CA -0.849 55.672 56.400 0.202 0.000 0.779 277 E CB 1.214 30.960 29.700 0.076 0.000 1.233 277 E HN 0.493 nan 8.360 nan 0.000 0.414 278 E N 2.158 122.259 120.200 -0.164 0.000 2.413 278 E HA 0.188 4.539 4.350 0.001 0.000 0.263 278 E C -0.930 175.445 176.600 -0.376 0.000 1.015 278 E CA -0.350 55.594 56.400 -0.760 0.000 0.916 278 E CB 1.390 30.721 29.700 -0.616 0.000 0.947 278 E HN 0.371 nan 8.360 nan 0.000 0.440 284 P HA 0.156 nan 4.420 nan 0.000 0.254 284 P C -0.514 176.714 177.300 -0.120 0.000 1.467 284 P CA 0.290 63.315 63.100 -0.125 0.000 1.281 284 P CB -0.543 31.115 31.700 -0.070 0.000 1.754 285 C N 1.403 120.631 119.300 -0.120 0.000 2.712 285 C HA 0.345 4.805 4.460 0.001 0.000 0.308 285 C C 2.017 176.913 174.990 -0.156 0.000 1.201 285 C CA -0.165 58.800 59.018 -0.088 0.000 1.554 285 C CB 1.865 29.558 27.740 -0.079 0.000 2.117 285 C HN 0.424 nan 8.230 nan 0.000 0.480 286 S N 0.124 115.720 115.700 -0.173 0.000 2.325 286 S HA -0.004 4.467 4.470 0.001 0.000 0.214 286 S C 0.280 174.492 174.600 -0.647 0.000 1.031 286 S CA 1.142 59.115 58.200 -0.378 0.000 0.972 286 S CB -0.232 62.721 63.200 -0.413 0.000 0.908 286 S HN 0.849 nan 8.310 nan 0.000 0.453 287 H N -0.657 118.216 119.070 -0.329 0.000 2.544 287 H HA 0.753 5.309 4.556 0.001 0.000 0.342 287 H C -0.372 174.687 175.328 -0.449 0.000 1.185 287 H CA -0.730 55.026 56.048 -0.487 0.000 1.264 287 H CB 0.890 30.303 29.762 -0.582 0.000 1.607 287 H HN 0.136 nan 8.280 nan 0.000 0.550 291 N N -1.138 117.713 118.700 0.251 0.000 2.374 291 N HA 0.392 5.133 4.740 0.001 0.000 0.284 291 N C 0.661 176.303 175.510 0.219 0.000 1.280 291 N CA -0.317 52.775 53.050 0.071 0.000 0.963 291 N CB 0.208 38.576 38.487 -0.198 0.000 1.141 291 N HN 0.492 nan 8.380 nan 0.000 0.565 292 F N 0.708 120.710 119.950 0.086 0.000 2.163 292 F HA -0.074 4.454 4.527 0.001 0.000 0.297 292 F C 1.781 177.659 175.800 0.131 0.000 1.094 292 F CA 1.546 59.629 58.000 0.139 0.000 1.290 292 F CB -0.213 38.853 39.000 0.110 0.000 1.017 292 F HN 0.571 nan 8.300 nan 0.000 0.483 293 D N -1.273 119.171 120.400 0.074 0.000 2.350 293 D HA 0.157 4.798 4.640 0.001 0.000 0.213 293 D C 1.757 178.055 176.300 -0.004 0.000 1.031 293 D CA 0.851 54.843 54.000 -0.012 0.000 0.861 293 D CB -0.432 40.418 40.800 0.084 0.000 0.926 293 D HN 0.410 nan 8.370 nan 0.000 0.520 294 G N 0.364 109.185 108.800 0.035 0.000 2.141 294 G HA2 -0.341 3.620 3.960 0.001 0.000 0.242 294 G HA3 -0.341 3.620 3.960 0.001 0.000 0.242 294 G C 1.110 176.025 174.900 0.025 0.000 0.982 294 G CA 0.796 45.934 45.100 0.063 0.000 0.662 294 G HN 0.595 nan 8.290 nan 0.000 0.527 295 S N -1.171 114.519 115.700 -0.017 0.000 2.461 295 S HA 0.502 4.973 4.470 0.001 0.000 0.228 295 S C 1.134 175.669 174.600 -0.107 0.000 1.005 295 S CA 0.872 59.040 58.200 -0.054 0.000 0.942 295 S CB 0.380 63.544 63.200 -0.060 0.000 0.776 295 S HN 0.595 nan 8.310 nan 0.000 0.514 299 G N 2.195 111.021 108.800 0.043 0.000 2.574 299 G HA2 0.616 4.576 3.960 0.001 0.000 0.299 299 G HA3 0.616 4.576 3.960 0.001 0.000 0.299 299 G C -1.649 173.318 174.900 0.112 0.000 1.298 299 G CA -0.462 44.667 45.100 0.047 0.000 0.952 299 G HN 0.609 nan 8.290 nan 0.000 0.477 300 D N 0.683 121.140 120.400 0.095 0.000 2.456 300 D HA 0.388 5.029 4.640 0.001 0.000 0.219 300 D C 0.949 177.437 176.300 0.313 0.000 1.126 300 D CA 0.103 54.218 54.000 0.192 0.000 0.890 300 D CB 0.917 41.877 40.800 0.267 0.000 1.025 300 D HN 0.501 nan 8.370 nan 0.000 0.511 301 G N 1.612 110.701 108.800 0.482 0.000 2.380 301 G HA2 0.343 4.303 3.960 0.001 0.000 0.242 301 G HA3 0.343 4.303 3.960 0.001 0.000 0.242 301 G C 0.613 175.795 174.900 0.471 0.000 1.298 301 G CA -0.095 45.287 45.100 0.470 0.000 0.878 301 G HN 0.628 nan 8.290 nan 0.000 0.542 302 C N 0.590 119.995 119.300 0.176 0.000 3.299 302 C HA 0.726 5.187 4.460 0.001 0.000 0.366 302 C C -0.678 174.250 174.990 -0.104 0.000 3.078 302 C CA -1.143 57.842 59.018 -0.055 0.000 1.335 302 C CB 1.174 28.569 27.740 -0.574 0.000 3.510 302 C HN 0.569 nan 8.230 nan 0.000 0.476 303 D N 1.409 121.649 120.400 -0.267 0.000 2.225 303 D HA 0.538 5.179 4.640 0.001 0.000 0.249 303 D C -0.088 176.118 176.300 -0.156 0.000 1.052 303 D CA 0.395 54.297 54.000 -0.164 0.000 0.909 303 D CB 1.560 42.250 40.800 -0.183 0.000 1.186 303 D HN 0.980 nan 8.370 nan 0.000 0.431 304 A N 2.583 125.346 122.820 -0.095 0.000 2.301 304 A HA 0.588 4.909 4.320 0.001 0.000 0.312 304 A C -1.791 175.740 177.584 -0.089 0.000 1.182 304 A CA -0.967 51.017 52.037 -0.087 0.000 0.826 304 A CB 0.311 19.282 19.000 -0.048 0.000 1.134 304 A HN 0.422 nan 8.150 nan 0.000 0.501 305 P HA 0.393 nan 4.420 nan 0.000 0.293 305 P C 0.181 177.442 177.300 -0.066 0.000 1.298 305 P CA -0.176 62.865 63.100 -0.098 0.000 0.757 305 P CB 0.131 31.756 31.700 -0.124 0.000 1.262 316 I N -2.116 118.456 120.570 0.002 0.000 2.251 316 I HA 0.473 4.643 4.170 0.001 0.000 0.153 316 I C 0.112 176.236 176.117 0.012 0.000 1.440 316 I CA 0.013 61.316 61.300 0.006 0.000 0.629 316 I CB 0.074 38.075 38.000 0.002 0.000 1.865 316 I HN 0.183 nan 8.210 nan 0.000 1.084 317 E N -0.042 120.168 120.200 0.016 0.000 2.537 317 E HA 0.315 4.665 4.350 0.001 0.000 0.301 317 E C -1.699 174.921 176.600 0.033 0.000 0.990 317 E CA -0.414 56.001 56.400 0.026 0.000 0.828 317 E CB 0.780 30.501 29.700 0.036 0.000 1.243 317 E HN 0.598 nan 8.360 nan 0.000 0.414 318 N N 2.814 121.532 118.700 0.031 0.000 2.483 318 N HA 0.102 4.843 4.740 0.001 0.000 0.264 318 N C -0.942 174.608 175.510 0.067 0.000 1.197 318 N CA -0.100 52.974 53.050 0.041 0.000 0.927 318 N CB 0.508 39.025 38.487 0.051 0.000 1.065 318 N HN 0.351 nan 8.380 nan 0.000 0.461 319 D N 2.918 123.378 120.400 0.100 0.000 2.380 319 D HA 0.112 4.753 4.640 0.001 0.000 0.230 319 D C -1.950 174.408 176.300 0.097 0.000 1.154 319 D CA -2.184 51.913 54.000 0.162 0.000 0.859 319 D CB 0.988 41.933 40.800 0.242 0.000 1.045 319 D HN 0.360 nan 8.370 nan 0.000 0.495 320 P HA 0.181 nan 4.420 nan 0.000 0.259 320 P C -0.585 176.114 177.300 -1.001 0.000 1.530 320 P CA -0.348 62.400 63.100 -0.587 0.000 1.022 320 P CB -0.354 30.993 31.700 -0.589 0.000 1.514 321 F N 0.027 119.777 119.950 -0.333 0.000 2.432 321 F HA 0.381 4.909 4.527 0.001 0.000 0.329 321 F C 1.020 176.693 175.800 -0.211 0.000 1.076 321 F CA -1.050 56.725 58.000 -0.374 0.000 1.018 321 F CB 1.310 40.029 39.000 -0.468 0.000 1.201 321 F HN -0.296 nan 8.300 nan 0.000 0.489 322 L N 2.452 123.635 121.223 -0.065 0.000 2.325 322 L HA 0.391 4.732 4.340 0.001 0.000 0.279 322 L C -1.174 175.611 176.870 -0.142 0.000 1.054 322 L CA -0.686 54.136 54.840 -0.030 0.000 0.804 322 L CB 1.093 43.031 42.059 -0.202 0.000 1.200 322 L HN 0.546 nan 8.230 nan 0.000 0.436 323 Y N 1.654 121.965 120.300 0.018 0.000 2.429 323 Y HA 0.449 5.000 4.550 0.001 0.000 0.342 323 Y C -0.131 175.785 175.900 0.027 0.000 1.004 323 Y CA -0.793 57.322 58.100 0.025 0.000 1.075 323 Y CB 2.135 40.613 38.460 0.030 0.000 1.214 323 Y HN 0.086 nan 8.280 nan 0.000 0.455 324 V N 5.494 125.527 119.914 0.197 0.000 2.266 324 V HA 0.244 4.365 4.120 0.001 0.000 0.271 324 V C -0.659 175.545 176.094 0.184 0.000 1.032 324 V CA -0.665 61.759 62.300 0.207 0.000 0.806 324 V CB 0.234 32.187 31.823 0.217 0.000 1.052 324 V HN 0.495 nan 8.190 nan 0.000 0.449 325 L N 3.796 125.123 121.223 0.174 0.000 2.397 325 L HA 0.387 4.728 4.340 0.001 0.000 0.271 325 L C 0.740 177.629 176.870 0.031 0.000 1.148 325 L CA 0.440 55.343 54.840 0.105 0.000 0.825 325 L CB 0.282 42.397 42.059 0.093 0.000 1.117 325 L HN 0.464 nan 8.230 nan 0.000 0.456 326 N N 0.833 119.527 118.700 -0.010 0.000 2.609 326 N HA 0.129 4.869 4.740 0.001 0.000 0.234 326 N C 0.645 176.130 175.510 -0.041 0.000 1.001 326 N CA 0.002 53.000 53.050 -0.087 0.000 0.926 326 N CB 1.090 39.533 38.487 -0.072 0.000 1.130 326 N HN 0.647 nan 8.380 nan 0.000 0.510 327 T N 2.480 117.010 114.554 -0.041 0.000 2.597 327 T HA -0.183 4.168 4.350 0.001 0.000 0.267 327 T C 1.715 176.400 174.700 -0.026 0.000 1.053 327 T CA 1.254 63.340 62.100 -0.025 0.000 1.165 327 T CB 0.082 68.938 68.868 -0.019 0.000 0.863 327 T HN 0.410 nan 8.240 nan 0.000 0.427 328 K N 1.239 121.623 120.400 -0.026 0.000 1.978 328 K HA 0.041 4.362 4.320 0.001 0.000 0.214 328 K C 2.463 179.061 176.600 -0.005 0.000 1.049 328 K CA 1.709 57.988 56.287 -0.013 0.000 0.939 328 K CB -0.921 31.575 32.500 -0.006 0.000 0.721 328 K HN 0.339 nan 8.250 nan 0.000 0.441 329 A N 1.163 123.987 122.820 0.006 0.000 2.225 329 A HA -0.090 4.231 4.320 0.001 0.000 0.215 329 A C 0.086 177.677 177.584 0.011 0.000 1.164 329 A CA 0.902 52.951 52.037 0.020 0.000 0.710 329 A CB -0.441 18.590 19.000 0.051 0.000 0.780 329 A HN 0.485 nan 8.150 nan 0.000 0.473 330 K N 0.167 120.565 120.400 -0.002 0.000 3.689 330 K HA -0.151 4.170 4.320 0.001 0.000 0.276 330 K C -0.475 176.127 176.600 0.004 0.000 0.932 330 K CA 0.701 56.982 56.287 -0.009 0.000 0.758 330 K CB -2.173 30.315 32.500 -0.021 0.000 1.500 330 K HN 0.827 nan 8.250 nan 0.000 0.448 331 S N -1.247 114.464 115.700 0.018 0.000 2.614 331 S HA 0.721 5.192 4.470 0.001 0.000 0.275 331 S C -0.496 174.139 174.600 0.059 0.000 1.161 331 S CA -0.609 57.613 58.200 0.036 0.000 0.969 331 S CB 2.294 65.524 63.200 0.050 0.000 1.059 331 S HN 0.465 nan 8.310 nan 0.000 0.482 332 A N 2.166 125.027 122.820 0.069 0.000 2.304 332 A HA 0.823 5.144 4.320 0.001 0.000 0.301 332 A C -0.149 177.534 177.584 0.166 0.000 1.132 332 A CA -0.629 51.484 52.037 0.125 0.000 0.819 332 A CB 1.186 20.244 19.000 0.096 0.000 1.094 332 A HN 0.913 nan 8.150 nan 0.000 0.492 333 Q N 0.843 120.764 119.800 0.202 0.000 2.340 333 Q HA 0.332 4.673 4.340 0.001 0.000 0.276 333 Q C -1.332 174.666 176.000 -0.004 0.000 1.048 333 Q CA -0.663 55.205 55.803 0.107 0.000 0.832 333 Q CB 1.589 30.385 28.738 0.096 0.000 1.373 333 Q HN 0.714 nan 8.270 nan 0.000 0.409 334 K N 3.773 124.049 120.400 -0.207 0.000 2.383 334 K HA 0.093 4.414 4.320 0.001 0.000 0.286 334 K C 0.499 176.974 176.600 -0.208 0.000 1.051 334 K CA -0.015 56.002 56.287 -0.449 0.000 0.974 334 K CB 0.812 32.901 32.500 -0.684 0.000 0.968 334 K HN 0.599 nan 8.250 nan 0.000 0.475 335 L N 2.594 123.729 121.223 -0.146 0.000 2.004 335 L HA -0.036 4.304 4.340 0.001 0.000 0.205 335 L C 1.041 177.892 176.870 -0.033 0.000 1.089 335 L CA 1.349 56.161 54.840 -0.046 0.000 0.756 335 L CB 0.220 42.263 42.059 -0.026 0.000 0.900 335 L HN 0.922 nan 8.230 nan 0.000 0.440 336 C N -2.668 116.612 119.300 -0.033 0.000 3.236 336 C HA 0.494 4.955 4.460 0.001 0.000 0.376 336 C C -0.448 174.527 174.990 -0.025 0.000 2.349 336 C CA -1.184 57.828 59.018 -0.010 0.000 1.235 336 C CB 1.449 29.154 27.740 -0.058 0.000 2.754 336 C HN 0.290 nan 8.230 nan 0.000 0.443 337 K N -0.129 120.149 120.400 -0.203 0.000 2.345 337 K HA 0.542 4.862 4.320 0.001 0.000 0.255 337 K C 0.297 176.592 176.600 -0.507 0.000 0.934 337 K CA -0.270 55.696 56.287 -0.536 0.000 0.801 337 K CB 0.981 33.053 32.500 -0.713 0.000 1.137 337 K HN 0.985 nan 8.250 nan 0.000 0.424 338 H N 0.421 119.187 119.070 -0.507 0.000 2.553 338 H HA 0.284 4.841 4.556 0.001 0.000 0.276 338 H C -0.186 174.931 175.328 -0.351 0.000 0.979 338 H CA 0.125 55.910 56.048 -0.439 0.000 1.268 338 H CB 0.271 29.704 29.762 -0.547 0.000 1.450 338 H HN 0.506 nan 8.280 nan 0.000 0.527 339 S N 0.742 116.078 115.700 -0.607 0.000 3.336 339 S HA -0.225 4.246 4.470 0.001 0.000 0.362 339 S C 0.198 174.806 174.600 0.013 0.000 0.941 339 S CA 1.012 59.013 58.200 -0.331 0.000 1.297 339 S CB -1.782 61.164 63.200 -0.424 0.000 0.915 339 S HN 0.871 nan 8.310 nan 0.000 0.527 340 T N 1.487 116.134 114.554 0.156 0.000 2.902 340 T HA 0.537 4.888 4.350 0.001 0.000 0.283 340 T C 0.297 174.913 174.700 -0.139 0.000 1.009 340 T CA -0.068 61.995 62.100 -0.061 0.000 1.051 340 T CB 0.859 69.487 68.868 -0.401 0.000 0.999 340 T HN 0.546 nan 8.240 nan 0.000 0.474 341 S N 4.084 119.744 115.700 -0.066 0.000 2.464 341 S HA 0.197 4.667 4.470 0.001 0.000 0.313 341 S C 0.171 174.803 174.600 0.053 0.000 1.078 341 S CA -0.915 57.319 58.200 0.057 0.000 1.096 341 S CB -0.266 62.976 63.200 0.069 0.000 1.032 341 S HN 0.827 nan 8.310 nan 0.000 0.498 342 W N 2.117 123.466 121.300 0.081 0.000 3.257 342 W HA 0.109 4.770 4.660 0.001 0.000 0.288 342 W C -0.091 176.485 176.519 0.096 0.000 1.324 342 W CA -0.560 56.842 57.345 0.096 0.000 1.491 342 W CB -1.270 28.229 29.460 0.066 0.000 1.009 342 W HN 0.513 nan 8.180 nan 0.000 0.727 343 D N -0.021 120.504 120.400 0.209 0.000 2.368 343 D HA 0.138 4.779 4.640 0.001 0.000 0.240 343 D C 0.217 176.595 176.300 0.130 0.000 1.169 343 D CA -0.083 54.006 54.000 0.148 0.000 0.906 343 D CB 1.129 41.986 40.800 0.095 0.000 1.187 343 D HN -0.093 nan 8.370 nan 0.000 0.435 344 V N -0.279 119.697 119.914 0.103 0.000 2.333 344 V HA 0.324 4.445 4.120 0.001 0.000 0.274 344 V C -0.267 175.861 176.094 0.057 0.000 1.028 344 V CA -0.910 61.438 62.300 0.081 0.000 0.851 344 V CB 0.908 32.779 31.823 0.079 0.000 1.000 344 V HN 0.235 nan 8.190 nan 0.000 0.456 345 L N 4.552 125.801 121.223 0.045 0.000 2.278 345 L HA 0.394 4.734 4.340 0.001 0.000 0.287 345 L C 0.458 177.349 176.870 0.035 0.000 1.072 345 L CA 0.538 55.398 54.840 0.034 0.000 0.819 345 L CB 0.152 42.224 42.059 0.023 0.000 1.176 345 L HN 0.960 nan 8.230 nan 0.000 0.435 346 D N 3.493 123.914 120.400 0.035 0.000 2.686 346 D HA -0.175 4.465 4.640 0.001 0.000 0.235 346 D C 1.275 177.602 176.300 0.046 0.000 1.160 346 D CA 1.121 55.144 54.000 0.038 0.000 0.645 346 D CB -0.968 39.854 40.800 0.036 0.000 1.039 346 D HN 1.034 nan 8.370 nan 0.000 0.423 347 G N -0.383 108.445 108.800 0.048 0.000 2.245 347 G HA2 -0.373 3.588 3.960 0.001 0.000 0.264 347 G HA3 -0.373 3.588 3.960 0.001 0.000 0.264 347 G C 0.079 175.007 174.900 0.048 0.000 0.985 347 G CA 0.231 45.363 45.100 0.053 0.000 0.625 347 G HN 0.609 nan 8.290 nan 0.000 0.536 348 D N 0.197 120.622 120.400 0.041 0.000 2.336 348 D HA 0.364 5.005 4.640 0.001 0.000 0.249 348 D C 1.366 177.665 176.300 -0.002 0.000 1.213 348 D CA -0.425 53.587 54.000 0.019 0.000 0.870 348 D CB 0.623 41.449 40.800 0.043 0.000 1.076 348 D HN 0.398 nan 8.370 nan 0.000 0.483 349 R N 2.790 123.268 120.500 -0.037 0.000 2.254 349 R HA 0.028 4.369 4.340 0.001 0.000 0.195 349 R C 1.173 177.341 176.300 -0.221 0.000 0.957 349 R CA 0.323 56.404 56.100 -0.031 0.000 1.024 349 R CB 0.363 30.682 30.300 0.032 0.000 0.952 349 R HN 0.407 nan 8.270 nan 0.000 0.484 350 Q N 0.579 120.179 119.800 -0.333 0.000 2.302 350 Q HA -0.015 4.326 4.340 0.001 0.000 0.202 350 Q C 2.121 178.052 176.000 -0.115 0.000 0.936 350 Q CA 0.835 56.342 55.803 -0.492 0.000 0.886 350 Q CB 0.154 28.583 28.738 -0.515 0.000 0.986 350 Q HN 0.478 nan 8.270 nan 0.000 0.487 351 I N -0.849 119.752 120.570 0.052 0.000 2.315 351 I HA -0.224 3.946 4.170 0.001 0.000 0.251 351 I C 2.147 178.265 176.117 0.001 0.000 1.125 351 I CA 1.725 63.041 61.300 0.026 0.000 1.392 351 I CB -0.917 37.038 38.000 -0.074 0.000 1.065 351 I HN 0.006 nan 8.210 nan 0.000 0.424 352 T N 0.096 114.645 114.554 -0.009 0.000 3.085 352 T HA -0.018 4.333 4.350 0.001 0.000 0.263 352 T C 0.782 175.419 174.700 -0.105 0.000 1.127 352 T CA 0.194 62.280 62.100 -0.024 0.000 1.103 352 T CB -0.678 68.206 68.868 0.028 0.000 0.921 352 T HN 0.462 nan 8.240 nan 0.000 0.510 353 H N 1.366 120.258 119.070 -0.297 0.000 2.722 353 H HA 0.117 4.674 4.556 0.001 0.000 0.328 353 H C -1.645 173.285 175.328 -0.665 0.000 1.067 353 H CA -2.127 53.576 56.048 -0.575 0.000 1.447 353 H CB 1.586 30.908 29.762 -0.732 0.000 1.469 353 H HN 0.158 nan 8.280 nan 0.000 0.544 354 P HA -0.155 nan 4.420 nan 0.000 0.216 354 P C -0.468 176.795 177.300 -0.062 0.000 1.153 354 P CA 1.184 64.126 63.100 -0.264 0.000 0.848 354 P CB 0.171 31.561 31.700 -0.516 0.000 0.787 355 H N -2.405 116.538 119.070 -0.211 0.000 2.604 355 H HA -0.100 4.456 4.556 0.001 0.000 0.321 355 H C -1.793 173.525 175.328 -0.017 0.000 1.132 355 H CA -0.703 55.229 56.048 -0.192 0.000 1.129 355 H CB -1.565 28.319 29.762 0.202 0.000 1.526 355 H HN 0.365 nan 8.280 nan 0.000 0.415 356 P HA 0.033 nan 4.420 nan 0.000 0.264 356 P C -0.010 177.313 177.300 0.037 0.000 1.183 356 P CA 0.536 63.656 63.100 0.034 0.000 0.763 356 P CB 1.771 33.405 31.700 -0.110 0.000 0.807 357 S N 2.551 118.300 115.700 0.082 0.000 2.541 357 S HA 0.590 5.060 4.470 0.001 0.000 0.271 357 S C -1.062 173.574 174.600 0.060 0.000 1.133 357 S CA -0.720 57.566 58.200 0.144 0.000 0.876 357 S CB 0.499 63.895 63.200 0.326 0.000 1.105 357 S HN 0.146 nan 8.310 nan 0.000 0.470 358 F N 1.984 122.047 119.950 0.188 0.000 2.410 358 F HA 0.371 4.898 4.527 0.001 0.000 0.334 358 F C 1.571 177.390 175.800 0.030 0.000 1.134 358 F CA 0.165 58.235 58.000 0.117 0.000 1.227 358 F CB 1.245 40.314 39.000 0.114 0.000 1.194 358 F HN 0.569 nan 8.300 nan 0.000 0.571 359 T N 3.658 118.278 114.554 0.110 0.000 2.868 359 T HA 0.128 4.479 4.350 0.001 0.000 0.292 359 T C -1.257 173.358 174.700 -0.141 0.000 1.028 359 T CA -1.762 60.144 62.100 -0.322 0.000 1.059 359 T CB 0.949 69.611 68.868 -0.344 0.000 0.991 359 T HN 0.387 nan 8.240 nan 0.000 0.531 360 P HA -0.126 nan 4.420 nan 0.000 0.221 360 P C 0.308 177.593 177.300 -0.025 0.000 1.141 360 P CA 1.405 64.477 63.100 -0.046 0.000 0.794 360 P CB -0.276 31.409 31.700 -0.026 0.000 0.764 361 N N -2.624 116.053 118.700 -0.038 0.000 2.194 361 N HA 0.060 4.801 4.740 0.001 0.000 0.231 361 N C -0.385 175.130 175.510 0.008 0.000 1.247 361 N CA -0.302 52.739 53.050 -0.014 0.000 0.884 361 N CB 0.097 38.575 38.487 -0.015 0.000 1.146 361 N HN -0.348 nan 8.380 nan 0.000 0.516 362 D N 0.306 120.729 120.400 0.037 0.000 3.076 362 D HA -0.179 4.462 4.640 0.001 0.000 0.218 362 D C -0.045 176.336 176.300 0.135 0.000 1.156 362 D CA 1.645 55.698 54.000 0.089 0.000 0.921 362 D CB -1.523 39.246 40.800 -0.051 0.000 1.113 362 D HN 0.802 nan 8.370 nan 0.000 0.418 363 D N -0.306 120.146 120.400 0.086 0.000 2.349 363 D HA 0.273 4.913 4.640 0.001 0.000 0.215 363 D C 1.133 177.491 176.300 0.096 0.000 1.016 363 D CA 0.910 54.959 54.000 0.082 0.000 0.870 363 D CB 0.220 41.044 40.800 0.040 0.000 0.917 363 D HN 0.463 nan 8.370 nan 0.000 0.524 364 G N -1.294 107.574 108.800 0.113 0.000 2.660 364 G HA2 0.528 4.488 3.960 0.001 0.000 0.290 364 G HA3 0.528 4.488 3.960 0.001 0.000 0.290 364 G C -1.910 173.065 174.900 0.125 0.000 1.432 364 G CA -0.749 44.414 45.100 0.104 0.000 0.807 364 G HN 0.017 nan 8.290 nan 0.000 0.485 365 V N 0.660 120.641 119.914 0.110 0.000 2.483 365 V HA 0.505 4.625 4.120 0.001 0.000 0.297 365 V C -0.539 175.698 176.094 0.238 0.000 1.027 365 V CA -0.662 61.688 62.300 0.083 0.000 0.855 365 V CB 1.388 33.202 31.823 -0.016 0.000 0.995 365 V HN 0.776 nan 8.190 nan 0.000 0.424 366 L N 7.214 128.583 121.223 0.244 0.000 2.312 366 L HA 0.870 5.211 4.340 0.001 0.000 0.281 366 L C -0.740 176.321 176.870 0.318 0.000 1.070 366 L CA 0.337 55.322 54.840 0.241 0.000 0.805 366 L CB 0.890 43.172 42.059 0.371 0.000 1.174 366 L HN 0.645 nan 8.230 nan 0.000 0.434 367 F N 0.536 120.561 119.950 0.124 0.000 2.741 367 F HA 0.679 5.207 4.527 0.001 0.000 0.311 367 F C -0.985 174.899 175.800 0.139 0.000 1.149 367 F CA -0.837 57.223 58.000 0.100 0.000 0.930 367 F CB 0.764 39.784 39.000 0.033 0.000 1.312 367 F HN 0.349 nan 8.300 nan 0.000 0.450 368 T N 1.224 115.951 114.554 0.288 0.000 2.929 368 T HA 0.703 5.054 4.350 0.001 0.000 0.284 368 T C -0.977 173.907 174.700 0.307 0.000 1.014 368 T CA -0.628 61.595 62.100 0.204 0.000 1.051 368 T CB 1.496 70.448 68.868 0.139 0.000 1.028 368 T HN 0.839 nan 8.240 nan 0.000 0.485 369 S N 0.401 116.292 115.700 0.317 0.000 2.552 369 S HA 0.407 4.877 4.470 0.001 0.000 0.272 369 S C -1.543 173.202 174.600 0.242 0.000 1.150 369 S CA -0.758 57.617 58.200 0.293 0.000 0.849 369 S CB 1.289 64.756 63.200 0.446 0.000 1.113 369 S HN 0.828 nan 8.310 nan 0.000 0.458 370 D N 1.854 122.335 120.400 0.135 0.000 2.593 370 D HA 0.106 4.746 4.640 0.001 0.000 0.241 370 D C 1.014 177.326 176.300 0.021 0.000 1.257 370 D CA -0.394 53.632 54.000 0.043 0.000 0.828 370 D CB -0.812 39.995 40.800 0.011 0.000 1.049 370 D HN 0.454 nan 8.370 nan 0.000 0.490 371 F N 1.059 121.013 119.950 0.007 0.000 2.269 371 F HA 0.139 4.667 4.527 0.001 0.000 0.301 371 F C 1.265 177.048 175.800 -0.028 0.000 1.082 371 F CA 0.641 58.621 58.000 -0.032 0.000 1.360 371 F CB -0.316 38.638 39.000 -0.077 0.000 1.041 371 F HN -0.118 nan 8.300 nan 0.000 0.512 372 E N 0.408 120.080 120.200 -0.881 0.000 2.445 372 E HA 0.242 4.593 4.350 0.001 0.000 0.189 372 E C 1.648 178.085 176.600 -0.272 0.000 1.069 372 E CA 0.418 56.444 56.400 -0.623 0.000 0.871 372 E CB -0.080 29.211 29.700 -0.681 0.000 0.991 372 E HN 0.747 nan 8.360 nan 0.000 0.481 373 G N 0.420 109.115 108.800 -0.175 0.000 2.561 373 G HA2 -0.230 3.731 3.960 0.001 0.000 0.203 373 G HA3 -0.230 3.731 3.960 0.001 0.000 0.203 373 G C 0.078 174.932 174.900 -0.077 0.000 1.101 373 G CA -0.068 44.973 45.100 -0.098 0.000 0.711 373 G HN 0.208 nan 8.290 nan 0.000 0.511 374 V N 3.243 123.099 119.914 -0.096 0.000 2.962 374 V HA 0.723 4.844 4.120 0.001 0.000 0.313 374 V C -2.068 173.989 176.094 -0.062 0.000 1.099 374 V CA -1.769 60.487 62.300 -0.072 0.000 0.971 374 V CB 2.503 34.275 31.823 -0.086 0.000 1.028 374 V HN 0.228 nan 8.190 nan 0.000 0.430 375 P HA 0.289 nan 4.420 nan 0.000 0.264 375 P C -0.963 176.316 177.300 -0.036 0.000 1.193 375 P CA 0.331 63.430 63.100 -0.002 0.000 0.763 375 P CB 0.916 32.624 31.700 0.013 0.000 0.810 376 A N 4.047 126.856 122.820 -0.019 0.000 2.569 376 A HA 0.746 5.066 4.320 0.001 0.000 0.290 376 A C -0.799 176.659 177.584 -0.211 0.000 1.136 376 A CA -0.882 51.052 52.037 -0.171 0.000 0.710 376 A CB 1.192 20.005 19.000 -0.312 0.000 1.303 376 A HN 0.435 nan 8.150 nan 0.000 0.413 377 I N 0.801 121.108 120.570 -0.439 0.000 2.377 377 I HA 0.493 4.664 4.170 0.001 0.000 0.293 377 I C -1.236 174.456 176.117 -0.709 0.000 0.987 377 I CA -0.320 60.717 61.300 -0.438 0.000 1.185 377 I CB 1.100 38.843 38.000 -0.427 0.000 1.341 377 I HN 0.610 nan 8.210 nan 0.000 0.455 378 Y N 5.605 125.569 120.300 -0.559 0.000 2.602 378 Y HA 0.662 5.212 4.550 0.001 0.000 0.342 378 Y C -0.251 175.275 175.900 -0.623 0.000 1.029 378 Y CA -0.933 56.798 58.100 -0.616 0.000 1.080 378 Y CB 1.989 39.982 38.460 -0.778 0.000 1.284 378 Y HN 0.299 nan 8.280 nan 0.000 0.485 379 I N 1.903 122.358 120.570 -0.192 0.000 2.468 379 I HA 0.544 4.715 4.170 0.001 0.000 0.284 379 I C -0.838 175.300 176.117 0.035 0.000 1.038 379 I CA -0.801 60.464 61.300 -0.059 0.000 1.083 379 I CB 1.455 39.429 38.000 -0.045 0.000 1.223 379 I HN 0.720 nan 8.210 nan 0.000 0.443 380 A N 4.738 127.669 122.820 0.184 0.000 2.289 380 A HA 0.479 4.799 4.320 0.001 0.000 0.298 380 A C -0.444 177.193 177.584 0.089 0.000 1.208 380 A CA -0.476 51.654 52.037 0.157 0.000 0.845 380 A CB 0.326 19.485 19.000 0.266 0.000 1.125 380 A HN 0.648 nan 8.150 nan 0.000 0.517 381 D N 0.375 120.797 120.400 0.036 0.000 2.378 381 D HA 0.359 4.999 4.640 0.001 0.000 0.238 381 D C -0.315 176.029 176.300 0.073 0.000 1.180 381 D CA 0.761 54.787 54.000 0.042 0.000 0.895 381 D CB 0.799 41.607 40.800 0.014 0.000 1.192 381 D HN 0.161 nan 8.370 nan 0.000 0.438 382 V N 3.584 123.558 119.914 0.099 0.000 2.454 382 V HA 0.252 4.373 4.120 0.001 0.000 0.267 382 V C -2.050 174.121 176.094 0.129 0.000 0.993 382 V CA -1.305 61.083 62.300 0.147 0.000 0.836 382 V CB 1.030 32.999 31.823 0.243 0.000 1.055 382 V HN 0.538 nan 8.190 nan 0.000 0.452 383 P HA 0.071 nan 4.420 nan 0.000 0.270 383 P C 0.690 177.981 177.300 -0.015 0.000 1.221 383 P CA 0.065 63.177 63.100 0.021 0.000 0.788 383 P CB 1.319 33.013 31.700 -0.010 0.000 0.904 384 E N 0.627 120.774 120.200 -0.088 0.000 2.204 384 E HA -0.116 4.235 4.350 0.001 0.000 0.195 384 E C 1.750 177.962 176.600 -0.647 0.000 0.990 384 E CA 1.623 57.893 56.400 -0.217 0.000 0.821 384 E CB -0.621 28.994 29.700 -0.141 0.000 0.750 384 E HN 0.585 nan 8.360 nan 0.000 0.477 385 S N -0.137 115.297 115.700 -0.443 0.000 2.607 385 S HA -0.111 4.360 4.470 0.001 0.000 0.224 385 S C 0.072 174.401 174.600 -0.451 0.000 0.969 385 S CA -0.143 57.763 58.200 -0.491 0.000 0.927 385 S CB -0.645 62.431 63.200 -0.207 0.000 0.772 385 S HN 0.216 nan 8.310 nan 0.000 0.533 386 Y N 0.382 120.702 120.300 0.034 0.000 3.589 386 Y HA -0.227 4.323 4.550 0.001 0.000 0.218 386 Y C 0.664 176.585 175.900 0.035 0.000 1.234 386 Y CA -0.157 57.975 58.100 0.053 0.000 1.576 386 Y CB -2.851 35.648 38.460 0.064 0.000 1.487 386 Y HN 0.360 nan 8.280 nan 0.000 0.616 387 K N 0.000 120.447 120.400 0.079 0.000 2.780 387 K HA 0.000 4.321 4.320 0.001 0.000 0.191 387 K CA 0.000 56.307 56.287 0.034 0.000 0.838 387 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 387 K HN 0.000 nan 8.250 nan 0.000 0.543