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 3hq8_1_B DATA FIRST_RESID 22 DATA SEQUENCE ADELQQRAQG LFKPVPAKAP TLKGNPASPV KVELGKMLYF DPRLSASHLI DATA SEQUENCE SCNTCHNVGL GGGDLQATST GHGWQKGPRN APTVLNSVFN TAQFWDGRAK DATA SEQUENCE DLAEQAKGPV QAPKEMNNTP DQVVKTLNSI PDYVALFKKA FPGEKDPVTF DATA SEQUENCE DNMAKAIEVF EATLITPDSP FDQYLKGKKK ALDGKQTAGL KLFLDKGCVA DATA SEQUENCE CHGGLNLGGT GYFPFGVVEK XXXXXXXXXX XGRFAVTNTA KDEYVFRAPS DATA SEQUENCE LRNVAITYPY FHSGVVWSLK EAVAVMGSAQ FGIKLSDDES EAIAAFLGSL DATA SEQUENCE TGKQPKVVYP IMPASTDATP RPRL 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.604 177.584 0.034 0.000 1.274 22 A CA 0.000 52.051 52.037 0.023 0.000 0.836 22 A CB 0.000 19.013 19.000 0.022 0.000 0.831 23 D N 1.077 121.497 120.400 0.033 0.000 2.332 23 D HA -0.067 4.584 4.640 0.019 0.000 0.244 23 D C 0.934 177.255 176.300 0.034 0.000 1.136 23 D CA 0.802 54.828 54.000 0.044 0.000 0.884 23 D CB 0.080 40.901 40.800 0.034 0.000 0.906 23 D HN 0.660 nan 8.370 nan 0.000 0.520 24 E N 1.210 121.428 120.200 0.030 0.000 2.481 24 E HA -0.100 4.262 4.350 0.019 0.000 0.195 24 E C 2.002 178.626 176.600 0.040 0.000 1.047 24 E CA -0.221 56.193 56.400 0.023 0.000 0.867 24 E CB -0.053 29.655 29.700 0.014 0.000 0.858 24 E HN 0.324 nan 8.360 nan 0.000 0.513 25 L N 1.498 122.759 121.223 0.064 0.000 2.089 25 L HA -0.261 4.091 4.340 0.019 0.000 0.213 25 L C 2.594 179.550 176.870 0.143 0.000 1.079 25 L CA 2.156 57.054 54.840 0.098 0.000 0.758 25 L CB -0.469 41.657 42.059 0.112 0.000 0.891 25 L HN 0.171 nan 8.230 nan 0.000 0.433 26 Q N -0.736 119.139 119.800 0.126 0.000 2.061 26 Q HA -0.295 4.056 4.340 0.019 0.000 0.204 26 Q C 2.219 178.244 176.000 0.042 0.000 0.984 26 Q CA 2.378 58.226 55.803 0.076 0.000 0.846 26 Q CB -0.149 28.527 28.738 -0.103 0.000 0.902 26 Q HN 0.714 nan 8.270 nan 0.000 0.421 27 Q N -0.490 119.319 119.800 0.015 0.000 2.297 27 Q HA -0.132 4.219 4.340 0.019 0.000 0.204 27 Q C 1.961 177.972 176.000 0.018 0.000 0.962 27 Q CA 0.982 56.786 55.803 0.002 0.000 0.879 27 Q CB -0.031 28.701 28.738 -0.010 0.000 0.947 27 Q HN 0.235 nan 8.270 nan 0.000 0.462 28 R N 0.626 121.150 120.500 0.041 0.000 2.075 28 R HA -0.094 4.258 4.340 0.019 0.000 0.232 28 R C 2.028 178.349 176.300 0.035 0.000 1.126 28 R CA 1.348 57.466 56.100 0.030 0.000 0.963 28 R CB -0.197 30.128 30.300 0.042 0.000 0.858 28 R HN 0.223 nan 8.270 nan 0.000 0.435 29 A N 0.399 123.305 122.820 0.143 0.000 1.897 29 A HA -0.125 4.206 4.320 0.019 0.000 0.215 29 A C 2.011 179.716 177.584 0.202 0.000 1.181 29 A CA 1.182 53.390 52.037 0.286 0.000 0.620 29 A CB -0.414 18.957 19.000 0.618 0.000 0.821 29 A HN 0.473 nan 8.150 nan 0.000 0.443 30 Q N -0.786 119.086 119.800 0.121 0.000 2.364 30 Q HA -0.085 4.267 4.340 0.019 0.000 0.209 30 Q C 1.525 177.532 176.000 0.013 0.000 0.977 30 Q CA 0.969 56.802 55.803 0.050 0.000 0.885 30 Q CB -0.213 28.517 28.738 -0.012 0.000 0.941 30 Q HN 0.657 nan 8.270 nan 0.000 0.464 31 G N -1.046 107.743 108.800 -0.017 0.000 3.393 31 G HA2 0.121 4.092 3.960 0.019 0.000 0.255 31 G HA3 0.121 4.092 3.960 0.019 0.000 0.255 31 G C 0.699 175.535 174.900 -0.106 0.000 1.097 31 G CA -0.155 44.916 45.100 -0.047 0.000 0.780 31 G HN 0.130 nan 8.290 nan 0.000 0.540 32 L N -1.025 120.076 121.223 -0.203 0.000 2.902 32 L HA 0.579 4.930 4.340 0.019 0.000 0.254 32 L C -0.215 176.341 176.870 -0.524 0.000 1.115 32 L CA 0.212 54.789 54.840 -0.438 0.000 0.947 32 L CB -0.108 41.534 42.059 -0.695 0.000 1.369 32 L HN 0.023 nan 8.230 nan 0.000 0.538 33 F N -0.462 119.556 119.950 0.112 0.000 2.746 33 F HA 0.662 5.193 4.527 0.007 0.000 0.378 33 F C 0.250 176.073 175.800 0.037 0.000 1.165 33 F CA -1.031 57.042 58.000 0.122 0.000 1.089 33 F CB 0.694 39.838 39.000 0.241 0.000 1.439 33 F HN -0.460 nan 8.300 nan 0.000 0.516 34 K N 0.890 121.442 120.400 0.253 0.000 2.557 34 K HA 0.328 4.660 4.320 0.019 0.000 0.257 34 K C -3.079 173.527 176.600 0.010 0.000 0.933 34 K CA -1.665 54.662 56.287 0.066 0.000 0.820 34 K CB 2.575 35.071 32.500 -0.007 0.000 1.330 34 K HN 0.178 nan 8.250 nan 0.000 0.432 35 P HA 0.141 nan 4.420 nan 0.000 0.274 35 P C -0.150 177.095 177.300 -0.091 0.000 1.246 35 P CA -0.512 62.551 63.100 -0.061 0.000 0.795 35 P CB 0.568 32.227 31.700 -0.068 0.000 1.006 36 V N 2.548 122.423 119.914 -0.066 0.000 2.572 36 V HA 0.123 4.255 4.120 0.019 0.000 0.291 36 V C -1.563 174.522 176.094 -0.015 0.000 1.039 36 V CA -1.223 61.042 62.300 -0.060 0.000 1.055 36 V CB -0.236 31.622 31.823 0.059 0.000 0.969 36 V HN 0.612 nan 8.190 nan 0.000 0.482 37 P HA 0.138 nan 4.420 nan 0.000 0.269 37 P C 0.246 177.579 177.300 0.055 0.000 1.209 37 P CA -0.202 62.916 63.100 0.030 0.000 0.776 37 P CB 1.030 32.768 31.700 0.062 0.000 0.876 38 A N 2.953 125.790 122.820 0.028 0.000 2.238 38 A HA 0.036 4.368 4.320 0.019 0.000 0.208 38 A C 0.681 178.278 177.584 0.022 0.000 1.177 38 A CA 0.787 52.838 52.037 0.023 0.000 0.804 38 A CB -0.398 18.608 19.000 0.010 0.000 0.823 38 A HN 0.504 nan 8.150 nan 0.000 0.482 39 K N -0.104 120.314 120.400 0.029 0.000 2.482 39 K HA 0.575 4.906 4.320 0.019 0.000 0.251 39 K C -0.430 176.183 176.600 0.023 0.000 0.936 39 K CA -0.579 55.718 56.287 0.017 0.000 0.791 39 K CB 2.101 34.607 32.500 0.009 0.000 1.213 39 K HN 0.181 nan 8.250 nan 0.000 0.428 40 A N 3.962 126.776 122.820 -0.009 0.000 2.603 40 A HA 0.052 4.383 4.320 0.019 0.000 0.235 40 A C -1.853 175.724 177.584 -0.012 0.000 1.035 40 A CA -0.308 51.705 52.037 -0.039 0.000 0.755 40 A CB -0.810 18.144 19.000 -0.078 0.000 0.954 40 A HN 0.421 nan 8.150 nan 0.000 0.511 41 P HA 0.246 nan 4.420 nan 0.000 0.280 41 P C -0.392 176.902 177.300 -0.010 0.000 1.244 41 P CA -0.176 62.943 63.100 0.032 0.000 0.784 41 P CB 0.634 32.397 31.700 0.106 0.000 0.913 42 T N 3.749 118.305 114.554 0.004 0.000 2.834 42 T HA 0.269 4.630 4.350 0.019 0.000 0.298 42 T C 0.606 175.303 174.700 -0.004 0.000 0.966 42 T CA -0.152 61.945 62.100 -0.005 0.000 1.141 42 T CB -0.076 68.794 68.868 0.002 0.000 0.905 42 T HN 0.202 nan 8.240 nan 0.000 0.535 43 L N 2.733 123.948 121.223 -0.014 0.000 2.343 43 L HA 0.413 4.765 4.340 0.019 0.000 0.275 43 L C 0.742 177.611 176.870 -0.002 0.000 1.056 43 L CA -1.113 53.718 54.840 -0.015 0.000 0.804 43 L CB 0.678 42.718 42.059 -0.032 0.000 1.203 43 L HN 0.465 nan 8.230 nan 0.000 0.440 44 K N 1.808 122.208 120.400 -0.000 0.000 2.405 44 K HA 0.091 4.423 4.320 0.019 0.000 0.276 44 K C 0.899 177.505 176.600 0.010 0.000 1.099 44 K CA 0.801 57.091 56.287 0.006 0.000 1.120 44 K CB -0.049 32.454 32.500 0.004 0.000 0.877 44 K HN 0.887 nan 8.250 nan 0.000 0.472 45 G N 3.187 111.997 108.800 0.016 0.000 2.366 45 G HA2 -0.303 3.668 3.960 0.019 0.000 0.299 45 G HA3 -0.303 3.668 3.960 0.019 0.000 0.299 45 G C -0.141 174.782 174.900 0.038 0.000 1.020 45 G CA 0.551 45.666 45.100 0.025 0.000 1.026 45 G HN 0.723 nan 8.290 nan 0.000 0.512 46 N N -0.298 118.426 118.700 0.040 0.000 2.725 46 N HA 0.261 5.012 4.740 0.019 0.000 0.225 46 N C -2.504 173.030 175.510 0.040 0.000 1.465 46 N CA -0.845 52.240 53.050 0.059 0.000 0.830 46 N CB 1.463 39.973 38.487 0.038 0.000 1.460 46 N HN 0.216 nan 8.380 nan 0.000 0.538 47 P HA 0.288 nan 4.420 nan 0.000 0.275 47 P C -0.209 177.085 177.300 -0.011 0.000 1.228 47 P CA -0.288 62.817 63.100 0.009 0.000 0.786 47 P CB 1.081 32.785 31.700 0.007 0.000 0.927 48 A N 2.686 125.493 122.820 -0.022 0.000 2.346 48 A HA 0.565 4.896 4.320 0.019 0.000 0.252 48 A C 0.352 177.907 177.584 -0.049 0.000 1.089 48 A CA 0.295 52.311 52.037 -0.036 0.000 0.797 48 A CB -0.279 18.702 19.000 -0.032 0.000 1.047 48 A HN 0.782 nan 8.150 nan 0.000 0.494 49 S N -0.177 115.485 115.700 -0.062 0.000 2.580 49 S HA 0.517 4.999 4.470 0.019 0.000 0.281 49 S C -2.577 171.981 174.600 -0.069 0.000 1.129 49 S CA -0.549 57.609 58.200 -0.070 0.000 0.862 49 S CB 1.118 64.259 63.200 -0.099 0.000 1.090 49 S HN 0.337 nan 8.310 nan 0.000 0.451 50 P HA -0.211 nan 4.420 nan 0.000 0.214 50 P C 1.647 178.906 177.300 -0.069 0.000 1.164 50 P CA 1.709 64.780 63.100 -0.049 0.000 0.942 50 P CB -0.308 31.365 31.700 -0.044 0.000 0.791 51 V N 0.032 119.892 119.914 -0.091 0.000 2.594 51 V HA -0.214 3.918 4.120 0.019 0.000 0.253 51 V C 2.505 178.504 176.094 -0.157 0.000 1.069 51 V CA 1.915 64.147 62.300 -0.114 0.000 1.082 51 V CB -0.914 30.838 31.823 -0.118 0.000 0.680 51 V HN 0.098 nan 8.190 nan 0.000 0.469 52 K N -0.866 119.423 120.400 -0.185 0.000 2.228 52 K HA -0.038 4.293 4.320 0.019 0.000 0.202 52 K C 1.895 178.423 176.600 -0.121 0.000 1.051 52 K CA 1.264 57.413 56.287 -0.229 0.000 0.960 52 K CB 0.170 32.507 32.500 -0.272 0.000 0.743 52 K HN 0.468 nan 8.250 nan 0.000 0.458 53 V N 0.930 120.806 119.914 -0.065 0.000 2.346 53 V HA -0.160 3.971 4.120 0.019 0.000 0.244 53 V C 2.020 178.088 176.094 -0.044 0.000 1.037 53 V CA 1.611 63.921 62.300 0.016 0.000 1.029 53 V CB -0.324 31.532 31.823 0.056 0.000 0.663 53 V HN 0.262 nan 8.190 nan 0.000 0.454 54 E N 0.291 120.446 120.200 -0.076 0.000 2.070 54 E HA -0.250 4.111 4.350 0.019 0.000 0.197 54 E C 1.973 178.500 176.600 -0.122 0.000 1.004 54 E CA 1.513 57.848 56.400 -0.108 0.000 0.805 54 E CB -0.499 29.153 29.700 -0.079 0.000 0.744 54 E HN 0.433 nan 8.360 nan 0.000 0.451 55 L N -0.192 120.963 121.223 -0.114 0.000 2.046 55 L HA -0.030 4.321 4.340 0.019 0.000 0.208 55 L C 2.151 178.942 176.870 -0.131 0.000 1.077 55 L CA 2.425 57.197 54.840 -0.113 0.000 0.747 55 L CB -1.034 40.889 42.059 -0.228 0.000 0.896 55 L HN 0.215 nan 8.230 nan 0.000 0.432 56 G N -0.829 107.895 108.800 -0.127 0.000 2.450 56 G HA2 -0.343 3.628 3.960 0.019 0.000 0.220 56 G HA3 -0.343 3.628 3.960 0.019 0.000 0.220 56 G C 1.719 176.512 174.900 -0.178 0.000 1.130 56 G CA 1.006 46.068 45.100 -0.065 0.000 0.760 56 G HN 0.468 nan 8.290 nan 0.000 0.557 57 K N -0.172 119.949 120.400 -0.466 0.000 2.007 57 K HA 0.042 4.374 4.320 0.019 0.000 0.206 57 K C 2.674 179.178 176.600 -0.160 0.000 1.047 57 K CA 1.091 56.876 56.287 -0.835 0.000 0.937 57 K CB -0.212 31.760 32.500 -0.880 0.000 0.718 57 K HN 0.317 nan 8.250 nan 0.000 0.438 58 M N 0.926 120.492 119.600 -0.056 0.000 2.149 58 M HA -0.166 4.326 4.480 0.019 0.000 0.261 58 M C 2.090 178.485 176.300 0.158 0.000 1.064 58 M CA 1.454 56.823 55.300 0.115 0.000 1.102 58 M CB -0.438 32.309 32.600 0.245 0.000 1.369 58 M HN 0.129 nan 8.290 nan 0.000 0.408 59 L N -1.095 120.156 121.223 0.046 0.000 2.127 59 L HA -0.221 4.130 4.340 0.019 0.000 0.211 59 L C 2.611 179.503 176.870 0.037 0.000 1.089 59 L CA 1.324 56.150 54.840 -0.024 0.000 0.757 59 L CB -0.735 41.274 42.059 -0.082 0.000 0.899 59 L HN 0.282 nan 8.230 nan 0.000 0.434 60 Y N -0.627 119.627 120.300 -0.077 0.000 2.365 60 Y HA -0.067 4.495 4.550 0.021 0.000 0.293 60 Y C 1.836 177.566 175.900 -0.284 0.000 1.119 60 Y CA 0.955 58.970 58.100 -0.141 0.000 1.203 60 Y CB 0.024 38.430 38.460 -0.090 0.000 1.026 60 Y HN -0.021 nan 8.280 nan 0.000 0.549 61 F N -0.181 119.689 119.950 -0.134 0.000 2.765 61 F HA 0.119 4.659 4.527 0.022 0.000 0.302 61 F C 0.573 176.316 175.800 -0.095 0.000 1.111 61 F CA -0.017 57.861 58.000 -0.203 0.000 1.359 61 F CB 0.024 38.810 39.000 -0.357 0.000 1.097 61 F HN -0.142 nan 8.300 nan 0.000 0.577 62 D N 1.809 122.259 120.400 0.083 0.000 2.339 62 D HA 0.097 4.749 4.640 0.019 0.000 0.256 62 D C -1.869 174.440 176.300 0.015 0.000 1.214 62 D CA -1.931 52.120 54.000 0.086 0.000 0.877 62 D CB 1.500 42.371 40.800 0.118 0.000 1.111 62 D HN 0.023 nan 8.370 nan 0.000 0.478 63 P HA 0.097 nan 4.420 nan 0.000 0.241 63 P C 0.770 178.026 177.300 -0.073 0.000 1.191 63 P CA 0.311 63.411 63.100 0.000 0.000 0.771 63 P CB 0.301 32.032 31.700 0.052 0.000 0.929 64 R N -0.210 120.189 120.500 -0.170 0.000 2.323 64 R HA 0.139 4.491 4.340 0.019 0.000 0.198 64 R C 1.478 177.660 176.300 -0.195 0.000 0.988 64 R CA 0.352 56.188 56.100 -0.441 0.000 1.041 64 R CB -0.574 29.483 30.300 -0.406 0.000 0.926 64 R HN 0.295 nan 8.270 nan 0.000 0.476 65 L N 0.346 121.527 121.223 -0.069 0.000 2.492 65 L HA 0.047 4.398 4.340 0.019 0.000 0.223 65 L C 0.486 177.383 176.870 0.046 0.000 1.132 65 L CA 0.229 55.070 54.840 0.001 0.000 0.850 65 L CB -0.195 41.867 42.059 0.004 0.000 0.966 65 L HN 0.061 nan 8.230 nan 0.000 0.454 66 S N -0.502 115.229 115.700 0.052 0.000 2.578 66 S HA 0.522 5.003 4.470 0.019 0.000 0.283 66 S C 1.158 175.873 174.600 0.192 0.000 1.195 66 S CA -0.218 58.054 58.200 0.121 0.000 1.050 66 S CB 2.218 65.508 63.200 0.149 0.000 1.012 66 S HN 0.129 nan 8.310 nan 0.000 0.511 67 A N 2.428 125.358 122.820 0.184 0.000 1.948 67 A HA -0.150 4.182 4.320 0.019 0.000 0.220 67 A C 2.339 180.103 177.584 0.301 0.000 1.177 67 A CA 2.188 54.350 52.037 0.208 0.000 0.636 67 A CB -1.411 17.645 19.000 0.094 0.000 0.815 67 A HN 1.194 nan 8.150 nan 0.000 0.449 68 S N -2.583 113.325 115.700 0.346 0.000 2.453 68 S HA -0.138 4.343 4.470 0.019 0.000 0.231 68 S C 0.881 175.657 174.600 0.294 0.000 1.005 68 S CA 1.111 59.474 58.200 0.271 0.000 0.949 68 S CB -0.705 62.612 63.200 0.195 0.000 0.774 68 S HN 0.728 nan 8.310 nan 0.000 0.510 69 H N -0.590 118.546 119.070 0.109 0.000 3.237 69 H HA -0.120 4.448 4.556 0.020 0.000 0.231 69 H C 0.271 175.650 175.328 0.085 0.000 1.148 69 H CA 1.051 57.154 56.048 0.091 0.000 1.155 69 H CB -1.592 28.218 29.762 0.080 0.000 1.210 69 H HN 0.434 nan 8.280 nan 0.000 0.317 70 L N 0.031 121.361 121.223 0.177 0.000 2.672 70 L HA 0.322 4.674 4.340 0.019 0.000 0.236 70 L C 0.726 177.656 176.870 0.100 0.000 1.092 70 L CA 0.378 55.295 54.840 0.128 0.000 0.887 70 L CB 0.783 42.910 42.059 0.113 0.000 1.168 70 L HN 0.045 nan 8.230 nan 0.000 0.502 71 I N -0.384 120.242 120.570 0.092 0.000 2.493 71 I HA 0.357 4.539 4.170 0.019 0.000 0.298 71 I C -0.013 176.113 176.117 0.016 0.000 0.998 71 I CA -0.300 61.034 61.300 0.057 0.000 1.137 71 I CB 2.011 40.055 38.000 0.075 0.000 1.310 71 I HN 0.009 nan 8.210 nan 0.000 0.445 72 S N 2.605 118.281 115.700 -0.040 0.000 2.704 72 S HA 0.304 4.785 4.470 0.019 0.000 0.296 72 S C 0.563 175.035 174.600 -0.213 0.000 1.138 72 S CA -0.822 57.305 58.200 -0.122 0.000 0.875 72 S CB 1.360 64.471 63.200 -0.148 0.000 1.151 72 S HN 0.727 nan 8.310 nan 0.000 0.500 73 C N 0.855 119.948 119.300 -0.345 0.000 2.430 73 C HA 0.061 4.532 4.460 0.019 0.000 0.288 73 C C 2.305 176.929 174.990 -0.609 0.000 1.448 73 C CA 0.891 59.681 59.018 -0.381 0.000 1.784 73 C CB -2.247 25.276 27.740 -0.361 0.000 1.776 73 C HN 0.981 nan 8.230 nan 0.000 0.547 74 N N 0.933 119.184 118.700 -0.747 0.000 2.416 74 N HA -0.076 4.675 4.740 0.019 0.000 0.177 74 N C 1.547 176.934 175.510 -0.204 0.000 1.036 74 N CA 1.148 53.871 53.050 -0.545 0.000 0.901 74 N CB -0.292 37.805 38.487 -0.649 0.000 0.976 74 N HN 0.360 nan 8.380 nan 0.000 0.444 75 T N -0.983 113.478 114.554 -0.156 0.000 2.721 75 T HA -0.167 4.195 4.350 0.019 0.000 0.268 75 T C 1.568 176.201 174.700 -0.111 0.000 1.038 75 T CA 1.553 63.606 62.100 -0.078 0.000 1.145 75 T CB -0.367 68.473 68.868 -0.046 0.000 0.858 75 T HN 0.426 nan 8.240 nan 0.000 0.459 76 C N -0.630 118.559 119.300 -0.185 0.000 3.097 76 C HA 0.207 4.679 4.460 0.019 0.000 0.335 76 C C 0.801 175.525 174.990 -0.444 0.000 1.283 76 C CA -0.625 58.205 59.018 -0.313 0.000 1.778 76 C CB -0.244 27.260 27.740 -0.394 0.000 2.365 76 C HN 0.527 nan 8.230 nan 0.000 0.627 77 H N 1.680 120.722 119.070 -0.047 0.000 2.360 77 H HA 0.230 4.801 4.556 0.026 0.000 0.233 77 H C -0.498 174.849 175.328 0.031 0.000 1.473 77 H CA -0.065 55.989 56.048 0.009 0.000 1.352 77 H CB -0.192 29.619 29.762 0.081 0.000 1.493 77 H HN 0.272 nan 8.280 nan 0.000 0.533 78 N N 2.498 121.239 118.700 0.069 0.000 2.415 78 N HA -0.022 4.730 4.740 0.019 0.000 0.250 78 N C 1.577 177.159 175.510 0.120 0.000 1.127 78 N CA -0.027 53.072 53.050 0.082 0.000 0.945 78 N CB 0.936 39.455 38.487 0.053 0.000 1.196 78 N HN 0.196 nan 8.380 nan 0.000 0.499 79 V N 2.601 122.626 119.914 0.185 0.000 2.428 79 V HA -0.208 3.924 4.120 0.019 0.000 0.255 79 V C 2.073 178.251 176.094 0.139 0.000 1.080 79 V CA 2.156 64.564 62.300 0.180 0.000 1.083 79 V CB -1.276 30.723 31.823 0.294 0.000 0.665 79 V HN 0.595 nan 8.190 nan 0.000 0.461 80 G N -0.356 108.536 108.800 0.152 0.000 2.744 80 G HA2 0.211 4.182 3.960 0.019 0.000 0.211 80 G HA3 0.211 4.182 3.960 0.019 0.000 0.211 80 G C 0.936 175.883 174.900 0.078 0.000 1.143 80 G CA 0.352 45.523 45.100 0.119 0.000 0.788 80 G HN 0.586 nan 8.290 nan 0.000 0.534 81 L N -0.359 120.897 121.223 0.055 0.000 3.393 81 L HA 0.398 4.750 4.340 0.019 0.000 0.319 81 L C 1.238 178.085 176.870 -0.039 0.000 1.309 81 L CA 0.013 54.861 54.840 0.013 0.000 0.962 81 L CB 0.627 42.690 42.059 0.007 0.000 1.391 81 L HN 0.117 nan 8.230 nan 0.000 0.607 82 G N -0.022 108.768 108.800 -0.016 0.000 2.176 82 G HA2 -0.150 3.822 3.960 0.019 0.000 0.252 82 G HA3 -0.150 3.822 3.960 0.019 0.000 0.252 82 G C 0.965 175.845 174.900 -0.033 0.000 1.024 82 G CA 0.270 45.346 45.100 -0.041 0.000 0.755 82 G HN 0.885 nan 8.290 nan 0.000 0.507 83 G N -2.314 106.492 108.800 0.010 0.000 2.153 83 G HA2 0.189 4.161 3.960 0.019 0.000 0.252 83 G HA3 0.189 4.161 3.960 0.019 0.000 0.252 83 G C 1.360 176.308 174.900 0.081 0.000 0.994 83 G CA 1.136 46.270 45.100 0.055 0.000 0.698 83 G HN 2.161 nan 8.290 nan 0.000 0.521 84 G N -0.715 108.081 108.800 -0.007 0.000 3.212 84 G HA2 0.650 4.622 3.960 0.019 0.000 0.188 84 G HA3 0.650 4.622 3.960 0.019 0.000 0.188 84 G C 0.221 175.059 174.900 -0.104 0.000 1.254 84 G CA 0.716 45.779 45.100 -0.062 0.000 0.957 84 G HN 0.646 nan 8.290 nan 0.000 0.596 85 D N -1.620 118.699 120.400 -0.136 0.000 2.538 85 D HA 0.096 4.747 4.640 0.019 0.000 0.241 85 D C 1.231 177.487 176.300 -0.074 0.000 1.297 85 D CA -0.253 53.681 54.000 -0.109 0.000 0.804 85 D CB -0.342 40.375 40.800 -0.138 0.000 1.122 85 D HN 0.456 nan 8.370 nan 0.000 0.519 86 L N -0.548 120.614 121.223 -0.102 0.000 4.429 86 L HA -0.251 4.100 4.340 0.019 0.000 0.422 86 L C -0.516 176.394 176.870 0.066 0.000 1.149 86 L CA 1.022 55.864 54.840 0.004 0.000 0.972 86 L CB -1.682 40.450 42.059 0.120 0.000 2.059 86 L HN 0.259 nan 8.230 nan 0.000 0.870 87 Q N -0.960 118.810 119.800 -0.051 0.000 2.387 87 Q HA 0.675 5.026 4.340 0.019 0.000 0.273 87 Q C 1.015 176.926 176.000 -0.147 0.000 1.089 87 Q CA 0.201 55.996 55.803 -0.013 0.000 0.824 87 Q CB 1.793 30.511 28.738 -0.032 0.000 1.367 87 Q HN 0.075 nan 8.270 nan 0.000 0.443 88 A N 1.970 124.747 122.820 -0.072 0.000 1.849 88 A HA -0.109 4.223 4.320 0.019 0.000 0.217 88 A C 0.959 178.464 177.584 -0.133 0.000 1.202 88 A CA 2.379 54.328 52.037 -0.148 0.000 0.629 88 A CB -0.491 18.513 19.000 0.007 0.000 0.834 88 A HN 0.805 nan 8.150 nan 0.000 0.447 89 T N -4.109 110.401 114.554 -0.072 0.000 2.901 89 T HA 0.622 4.984 4.350 0.019 0.000 0.293 89 T C -0.453 174.208 174.700 -0.066 0.000 1.084 89 T CA -0.348 61.715 62.100 -0.061 0.000 1.008 89 T CB 1.693 70.536 68.868 -0.040 0.000 1.170 89 T HN 0.092 nan 8.240 nan 0.000 0.509 90 S N 0.889 116.556 115.700 -0.055 0.000 2.554 90 S HA 0.617 5.099 4.470 0.019 0.000 0.278 90 S C -0.203 174.331 174.600 -0.110 0.000 1.242 90 S CA -0.617 57.534 58.200 -0.083 0.000 1.051 90 S CB 0.786 63.950 63.200 -0.060 0.000 0.986 90 S HN 0.801 nan 8.310 nan 0.000 0.502 91 T N 2.219 116.663 114.554 -0.183 0.000 2.770 91 T HA 0.704 5.065 4.350 0.019 0.000 0.283 91 T C 0.105 174.712 174.700 -0.156 0.000 0.988 91 T CA -0.372 61.576 62.100 -0.252 0.000 0.957 91 T CB 1.152 69.679 68.868 -0.568 0.000 0.930 91 T HN 0.991 nan 8.240 nan 0.000 0.443 92 G N 2.338 111.106 108.800 -0.053 0.000 3.306 92 G HA2 -0.055 3.917 3.960 0.019 0.000 0.672 92 G HA3 -0.055 3.917 3.960 0.019 0.000 0.672 92 G C -0.612 174.344 174.900 0.093 0.000 1.212 92 G CA -1.167 43.938 45.100 0.008 0.000 1.150 92 G HN 1.153 nan 8.290 nan 0.000 0.509 93 H N 0.906 120.009 119.070 0.056 0.000 3.115 93 H HA 0.356 4.923 4.556 0.019 0.000 0.324 93 H C 1.699 177.096 175.328 0.114 0.000 1.007 93 H CA 2.167 58.270 56.048 0.091 0.000 1.385 93 H CB 0.725 30.533 29.762 0.077 0.000 1.351 93 H HN 2.265 nan 8.280 nan 0.000 0.592 94 G N 4.398 113.110 108.800 -0.147 0.000 2.153 94 G HA2 -0.323 3.649 3.960 0.019 0.000 0.252 94 G HA3 -0.323 3.649 3.960 0.019 0.000 0.252 94 G C 0.545 175.588 174.900 0.238 0.000 0.994 94 G CA 0.209 45.334 45.100 0.041 0.000 0.698 94 G HN 1.077 nan 8.290 nan 0.000 0.521 95 W N -1.332 119.954 121.300 -0.025 0.000 4.435 95 W HA -0.217 4.456 4.660 0.022 0.000 0.351 95 W C 0.050 176.586 176.519 0.028 0.000 1.319 95 W CA 1.244 58.591 57.345 0.004 0.000 0.791 95 W CB -1.020 28.439 29.460 -0.002 0.000 2.419 95 W HN 0.612 nan 8.180 nan 0.000 1.406 96 Q N 1.919 121.764 119.800 0.075 0.000 2.325 96 Q HA 0.349 4.701 4.340 0.019 0.000 0.262 96 Q C 0.306 176.291 176.000 -0.025 0.000 0.968 96 Q CA -0.019 55.813 55.803 0.048 0.000 0.877 96 Q CB 0.960 29.756 28.738 0.097 0.000 1.253 96 Q HN 0.073 nan 8.270 nan 0.000 0.448 97 K N 1.238 121.611 120.400 -0.046 0.000 2.455 97 K HA 0.268 4.599 4.320 0.019 0.000 0.269 97 K C 0.158 176.750 176.600 -0.014 0.000 0.972 97 K CA 0.661 56.915 56.287 -0.056 0.000 0.938 97 K CB 0.360 32.839 32.500 -0.034 0.000 0.931 97 K HN 0.835 nan 8.250 nan 0.000 0.507 98 G N 0.969 109.761 108.800 -0.013 0.000 2.552 98 G HA2 0.294 4.265 3.960 0.019 0.000 0.324 98 G HA3 0.294 4.265 3.960 0.019 0.000 0.324 98 G C -1.783 173.134 174.900 0.028 0.000 1.217 98 G CA -1.003 44.108 45.100 0.018 0.000 0.989 98 G HN 0.419 nan 8.290 nan 0.000 0.490 99 P HA 0.105 nan 4.420 nan 0.000 0.224 99 P C 0.247 177.580 177.300 0.056 0.000 1.157 99 P CA 0.557 63.694 63.100 0.062 0.000 0.799 99 P CB 0.509 32.258 31.700 0.082 0.000 0.809 100 R N 0.352 120.890 120.500 0.063 0.000 2.670 100 R HA 0.272 4.623 4.340 0.019 0.000 0.289 100 R C 0.157 176.467 176.300 0.017 0.000 0.965 100 R CA -0.945 55.171 56.100 0.027 0.000 0.899 100 R CB 0.504 30.916 30.300 0.187 0.000 1.173 100 R HN 0.080 nan 8.270 nan 0.000 0.456 101 N N 1.075 119.716 118.700 -0.100 0.000 2.412 101 N HA -0.025 4.727 4.740 0.019 0.000 0.254 101 N C -0.670 174.997 175.510 0.262 0.000 1.232 101 N CA 0.174 53.218 53.050 -0.010 0.000 0.880 101 N CB 0.810 39.214 38.487 -0.139 0.000 1.076 101 N HN 0.569 nan 8.380 nan 0.000 0.458 102 A N 4.801 127.697 122.820 0.125 0.000 2.492 102 A HA 0.294 4.625 4.320 0.019 0.000 0.254 102 A C -2.074 175.645 177.584 0.225 0.000 1.091 102 A CA -0.970 51.146 52.037 0.133 0.000 0.768 102 A CB 0.123 19.054 19.000 -0.115 0.000 1.028 102 A HN 0.574 nan 8.150 nan 0.000 0.498 103 P HA 0.301 nan 4.420 nan 0.000 0.278 103 P C 0.072 177.469 177.300 0.163 0.000 1.258 103 P CA -0.364 62.839 63.100 0.172 0.000 0.811 103 P CB 0.748 32.413 31.700 -0.058 0.000 1.063 104 T N -0.480 114.110 114.554 0.059 0.000 2.907 104 T HA 0.069 4.430 4.350 0.019 0.000 0.298 104 T C 1.126 175.818 174.700 -0.012 0.000 1.017 104 T CA -0.356 61.772 62.100 0.047 0.000 1.118 104 T CB 0.155 69.016 68.868 -0.012 0.000 0.948 104 T HN 0.169 nan 8.240 nan 0.000 0.531 105 V N 6.007 125.914 119.914 -0.011 0.000 2.548 105 V HA 0.183 4.314 4.120 0.019 0.000 0.249 105 V C 1.055 177.044 176.094 -0.174 0.000 1.055 105 V CA 1.168 63.376 62.300 -0.154 0.000 1.065 105 V CB -0.579 31.159 31.823 -0.141 0.000 0.681 105 V HN 0.779 nan 8.190 nan 0.000 0.462 106 L N 2.268 123.422 121.223 -0.115 0.000 2.513 106 L HA 0.173 4.525 4.340 0.019 0.000 0.272 106 L C 1.168 177.971 176.870 -0.112 0.000 1.187 106 L CA 1.101 55.869 54.840 -0.120 0.000 0.895 106 L CB -0.747 41.272 42.059 -0.067 0.000 1.147 106 L HN 0.570 nan 8.230 nan 0.000 0.483 107 N N -0.057 118.548 118.700 -0.159 0.000 2.765 107 N HA -0.301 4.451 4.740 0.019 0.000 0.248 107 N C 1.280 176.664 175.510 -0.209 0.000 1.063 107 N CA 0.775 53.728 53.050 -0.161 0.000 0.862 107 N CB -1.022 37.550 38.487 0.142 0.000 1.145 107 N HN 0.889 nan 8.380 nan 0.000 0.581 108 S N -0.353 115.212 115.700 -0.225 0.000 2.420 108 S HA -0.155 4.327 4.470 0.019 0.000 0.237 108 S C 1.720 176.163 174.600 -0.262 0.000 1.023 108 S CA 1.177 59.248 58.200 -0.216 0.000 0.991 108 S CB -0.283 62.776 63.200 -0.234 0.000 0.792 108 S HN 0.351 nan 8.310 nan 0.000 0.488 109 V N 0.352 120.018 119.914 -0.412 0.000 2.828 109 V HA -0.094 4.038 4.120 0.019 0.000 0.260 109 V C 1.575 177.434 176.094 -0.392 0.000 1.101 109 V CA 1.652 63.673 62.300 -0.464 0.000 1.123 109 V CB -0.915 30.546 31.823 -0.603 0.000 0.704 109 V HN 0.567 nan 8.190 nan 0.000 0.493 110 F N -0.366 119.532 119.950 -0.088 0.000 2.530 110 F HA 0.282 4.764 4.527 -0.074 0.000 0.292 110 F C 1.211 176.971 175.800 -0.067 0.000 1.109 110 F CA -0.576 57.386 58.000 -0.063 0.000 1.450 110 F CB -0.654 38.320 39.000 -0.043 0.000 1.114 110 F HN 0.170 nan 8.300 nan 0.000 0.560 111 N N 0.701 119.434 118.700 0.055 0.000 2.497 111 N HA 0.026 4.777 4.740 0.019 0.000 0.268 111 N C 1.475 176.954 175.510 -0.052 0.000 1.171 111 N CA 0.739 53.780 53.050 -0.014 0.000 0.948 111 N CB 1.203 39.639 38.487 -0.085 0.000 1.069 111 N HN 0.192 nan 8.380 nan 0.000 0.460 112 T N -1.443 113.084 114.554 -0.046 0.000 3.031 112 T HA 0.170 4.531 4.350 0.019 0.000 0.254 112 T C 0.799 175.460 174.700 -0.066 0.000 1.060 112 T CA -0.079 61.995 62.100 -0.043 0.000 1.135 112 T CB 0.064 68.929 68.868 -0.006 0.000 0.896 112 T HN 0.455 nan 8.240 nan 0.000 0.472 113 A N 1.587 124.330 122.820 -0.127 0.000 2.404 113 A HA 0.402 4.734 4.320 0.019 0.000 0.273 113 A C 1.164 178.614 177.584 -0.223 0.000 1.144 113 A CA -0.452 51.462 52.037 -0.205 0.000 0.806 113 A CB 0.281 18.892 19.000 -0.649 0.000 1.080 113 A HN 0.530 nan 8.150 nan 0.000 0.509 114 Q N 0.978 120.678 119.800 -0.167 0.000 2.391 114 Q HA 0.185 4.537 4.340 0.019 0.000 0.211 114 Q C -0.948 174.549 176.000 -0.839 0.000 0.908 114 Q CA 0.712 56.152 55.803 -0.606 0.000 0.920 114 Q CB 0.343 28.520 28.738 -0.935 0.000 1.056 114 Q HN 0.812 nan 8.270 nan 0.000 0.523 115 F N -2.904 117.090 119.950 0.073 0.000 2.593 115 F HA 0.220 4.780 4.527 0.054 0.000 0.320 115 F C 0.269 176.132 175.800 0.106 0.000 1.060 115 F CA -1.262 56.781 58.000 0.072 0.000 0.940 115 F CB 0.310 39.375 39.000 0.108 0.000 1.268 115 F HN -0.081 nan 8.300 nan 0.000 0.475 116 W N 0.592 122.089 121.300 0.329 0.000 2.318 116 W HA -0.140 4.558 4.660 0.062 0.000 0.313 116 W C 0.154 176.829 176.519 0.261 0.000 1.221 116 W CA 1.859 59.381 57.345 0.295 0.000 1.266 116 W CB 0.147 29.789 29.460 0.304 0.000 1.150 116 W HN 0.487 nan 8.180 nan 0.000 0.496 117 D N -2.441 118.193 120.400 0.389 0.000 2.706 117 D HA 0.484 5.135 4.640 0.019 0.000 0.227 117 D C -0.422 175.740 176.300 -0.230 0.000 1.233 117 D CA -0.144 53.851 54.000 -0.009 0.000 0.768 117 D CB 0.918 41.544 40.800 -0.291 0.000 1.490 117 D HN 0.066 nan 8.370 nan 0.000 0.458 118 G N 0.241 108.569 108.800 -0.786 0.000 2.495 118 G HA2 0.484 4.456 3.960 0.019 0.000 0.294 118 G HA3 0.484 4.456 3.960 0.019 0.000 0.294 118 G C -1.180 172.897 174.900 -1.372 0.000 1.397 118 G CA -1.128 43.346 45.100 -1.043 0.000 0.790 118 G HN 0.492 nan 8.290 nan 0.000 0.486 119 R N -0.020 119.970 120.500 -0.849 0.000 2.643 119 R HA 0.424 4.776 4.340 0.019 0.000 0.270 119 R C 1.584 177.648 176.300 -0.394 0.000 1.061 119 R CA 0.319 56.130 56.100 -0.481 0.000 1.107 119 R CB 1.081 31.249 30.300 -0.221 0.000 0.999 119 R HN 0.630 nan 8.270 nan 0.000 0.460 120 A N 3.369 126.008 122.820 -0.302 0.000 1.883 120 A HA -0.231 4.101 4.320 0.019 0.000 0.217 120 A C 1.748 179.193 177.584 -0.232 0.000 1.186 120 A CA 1.558 53.428 52.037 -0.279 0.000 0.624 120 A CB -0.229 18.649 19.000 -0.203 0.000 0.822 120 A HN 0.666 nan 8.150 nan 0.000 0.444 121 K N 0.157 120.452 120.400 -0.175 0.000 2.032 121 K HA -0.147 4.185 4.320 0.019 0.000 0.209 121 K C 1.689 178.198 176.600 -0.152 0.000 1.048 121 K CA 1.608 57.812 56.287 -0.138 0.000 0.927 121 K CB -0.400 32.038 32.500 -0.103 0.000 0.712 121 K HN 0.433 nan 8.250 nan 0.000 0.441 122 D N 0.397 120.689 120.400 -0.180 0.000 2.126 122 D HA -0.168 4.483 4.640 0.019 0.000 0.190 122 D C 1.739 177.909 176.300 -0.217 0.000 1.001 122 D CA 1.253 55.137 54.000 -0.193 0.000 0.841 122 D CB -0.164 40.501 40.800 -0.226 0.000 0.949 122 D HN 0.097 nan 8.370 nan 0.000 0.446 123 L N 0.157 121.223 121.223 -0.262 0.000 2.109 123 L HA -0.023 4.328 4.340 0.019 0.000 0.207 123 L C 2.444 179.216 176.870 -0.163 0.000 1.086 123 L CA 0.721 55.413 54.840 -0.245 0.000 0.760 123 L CB -0.571 41.285 42.059 -0.338 0.000 0.910 123 L HN -0.048 nan 8.230 nan 0.000 0.437 124 A N 0.915 123.634 122.820 -0.169 0.000 1.941 124 A HA -0.261 4.070 4.320 0.019 0.000 0.220 124 A C 0.973 178.512 177.584 -0.074 0.000 1.407 124 A CA 1.811 53.778 52.037 -0.118 0.000 0.766 124 A CB -1.036 17.900 19.000 -0.107 0.000 0.838 124 A HN 0.475 nan 8.150 nan 0.000 0.482 125 E N -0.094 120.065 120.200 -0.069 0.000 1.944 125 E HA 0.345 4.707 4.350 0.019 0.000 0.272 125 E C 0.335 176.912 176.600 -0.038 0.000 1.195 125 E CA 0.081 56.453 56.400 -0.046 0.000 0.926 125 E CB 0.711 30.384 29.700 -0.045 0.000 1.051 125 E HN 0.486 nan 8.360 nan 0.000 0.404 126 Q N 1.170 120.966 119.800 -0.007 0.000 2.399 126 Q HA 0.169 4.520 4.340 0.019 0.000 0.205 126 Q C 1.688 177.720 176.000 0.054 0.000 0.733 126 Q CA 0.788 56.610 55.803 0.032 0.000 0.916 126 Q CB -0.261 28.528 28.738 0.086 0.000 1.299 126 Q HN 0.469 nan 8.270 nan 0.000 0.455 127 A N 1.623 124.469 122.820 0.043 0.000 1.997 127 A HA -0.221 4.110 4.320 0.019 0.000 0.221 127 A C 1.940 179.540 177.584 0.027 0.000 1.172 127 A CA 2.159 54.217 52.037 0.036 0.000 0.645 127 A CB -0.275 18.738 19.000 0.021 0.000 0.813 127 A HN 0.182 nan 8.150 nan 0.000 0.454 128 K N -1.193 119.218 120.400 0.018 0.000 2.367 128 K HA 0.157 4.489 4.320 0.019 0.000 0.194 128 K C 1.490 178.100 176.600 0.017 0.000 1.027 128 K CA 0.525 56.821 56.287 0.014 0.000 1.075 128 K CB -0.064 32.439 32.500 0.005 0.000 0.845 128 K HN 0.434 nan 8.250 nan 0.000 0.529 129 G N 1.827 110.641 108.800 0.023 0.000 3.197 129 G HA2 0.031 4.002 3.960 0.019 0.000 0.167 129 G HA3 0.031 4.002 3.960 0.019 0.000 0.167 129 G C -1.346 173.572 174.900 0.030 0.000 1.914 129 G CA -0.245 44.866 45.100 0.019 0.000 0.956 129 G HN 0.117 nan 8.290 nan 0.000 0.480 130 P HA -0.049 nan 4.420 nan 0.000 0.220 130 P C 0.391 177.734 177.300 0.072 0.000 0.963 130 P CA 2.012 65.139 63.100 0.045 0.000 1.015 130 P CB -0.855 30.885 31.700 0.067 0.000 0.609 131 V N -2.613 117.370 119.914 0.116 0.000 4.591 131 V HA -0.190 3.942 4.120 0.019 0.000 0.449 131 V C 0.110 176.340 176.094 0.227 0.000 0.685 131 V CA 1.231 63.644 62.300 0.189 0.000 1.751 131 V CB -2.098 29.829 31.823 0.173 0.000 2.089 131 V HN 0.795 nan 8.190 nan 0.000 0.491 132 Q N 3.827 123.730 119.800 0.171 0.000 1.466 132 Q HA 0.554 4.905 4.340 0.019 0.000 0.153 132 Q C 0.377 176.432 176.000 0.093 0.000 0.439 132 Q CA 1.297 57.227 55.803 0.210 0.000 0.780 132 Q CB -0.215 28.728 28.738 0.341 0.000 0.776 132 Q HN 2.892 nan 8.270 nan 0.000 0.148 133 A N 1.106 124.121 122.820 0.325 0.000 1.799 133 A HA 0.024 4.355 4.320 0.019 0.000 0.229 133 A C -2.428 175.237 177.584 0.135 0.000 1.331 133 A CA 0.232 52.409 52.037 0.234 0.000 0.677 133 A CB -1.728 17.234 19.000 -0.064 0.000 1.174 133 A HN 0.284 nan 8.150 nan 0.000 0.240 134 P HA 0.088 nan 4.420 nan 0.000 0.261 134 P C 0.830 178.178 177.300 0.081 0.000 1.183 134 P CA 0.221 63.393 63.100 0.120 0.000 0.761 134 P CB 0.472 32.247 31.700 0.125 0.000 0.785 135 K N 2.384 122.821 120.400 0.062 0.000 2.555 135 K HA -0.104 4.227 4.320 0.019 0.000 0.193 135 K C 0.686 177.307 176.600 0.035 0.000 1.032 135 K CA 0.916 57.222 56.287 0.032 0.000 1.004 135 K CB 0.014 32.528 32.500 0.023 0.000 0.804 135 K HN 0.457 nan 8.250 nan 0.000 0.496 136 E N 0.642 120.878 120.200 0.060 0.000 2.230 136 E HA 0.020 4.381 4.350 0.019 0.000 0.192 136 E C 1.510 178.160 176.600 0.083 0.000 0.987 136 E CA 0.840 57.283 56.400 0.071 0.000 0.841 136 E CB 0.050 29.794 29.700 0.073 0.000 0.783 136 E HN 0.232 nan 8.360 nan 0.000 0.481 137 M N -0.588 119.054 119.600 0.070 0.000 2.502 137 M HA 0.142 4.633 4.480 0.019 0.000 0.243 137 M C 0.240 176.560 176.300 0.033 0.000 1.130 137 M CA 0.082 55.432 55.300 0.083 0.000 1.055 137 M CB 0.047 32.697 32.600 0.083 0.000 1.457 137 M HN 0.032 nan 8.290 nan 0.000 0.488 138 N N 0.983 119.659 118.700 -0.040 0.000 2.741 138 N HA -0.173 4.579 4.740 0.019 0.000 0.250 138 N C -0.850 174.623 175.510 -0.062 0.000 1.115 138 N CA 0.040 53.009 53.050 -0.134 0.000 0.724 138 N CB -0.392 37.826 38.487 -0.447 0.000 1.090 138 N HN 0.291 nan 8.380 nan 0.000 0.558 139 N N -0.429 118.272 118.700 0.001 0.000 2.459 139 N HA 0.412 5.164 4.740 0.019 0.000 0.288 139 N C -0.281 175.229 175.510 -0.000 0.000 1.186 139 N CA 0.027 53.091 53.050 0.023 0.000 0.917 139 N CB 1.456 39.984 38.487 0.069 0.000 1.219 139 N HN 0.258 nan 8.380 nan 0.000 0.525 140 T N -2.408 112.138 114.554 -0.014 0.000 2.943 140 T HA 0.450 4.812 4.350 0.019 0.000 0.284 140 T C -1.972 172.673 174.700 -0.091 0.000 1.015 140 T CA -1.758 60.300 62.100 -0.070 0.000 1.042 140 T CB 1.891 70.717 68.868 -0.069 0.000 1.055 140 T HN 0.151 nan 8.240 nan 0.000 0.500 141 P HA -0.057 nan 4.420 nan 0.000 0.217 141 P C 0.629 177.888 177.300 -0.068 0.000 1.148 141 P CA 1.012 63.880 63.100 -0.386 0.000 0.828 141 P CB 0.006 31.220 31.700 -0.811 0.000 0.783 142 D N -0.946 119.407 120.400 -0.078 0.000 2.078 142 D HA -0.171 4.481 4.640 0.019 0.000 0.193 142 D C 2.121 178.428 176.300 0.010 0.000 0.990 142 D CA 1.173 55.157 54.000 -0.027 0.000 0.827 142 D CB -0.617 40.161 40.800 -0.036 0.000 0.975 142 D HN 0.154 nan 8.370 nan 0.000 0.451 143 Q N -0.193 119.615 119.800 0.014 0.000 2.152 143 Q HA -0.139 4.213 4.340 0.019 0.000 0.206 143 Q C 2.146 178.185 176.000 0.065 0.000 0.985 143 Q CA 0.901 56.728 55.803 0.040 0.000 0.863 143 Q CB 0.006 28.769 28.738 0.041 0.000 0.904 143 Q HN 0.165 nan 8.270 nan 0.000 0.422 144 V N -0.678 119.292 119.914 0.095 0.000 2.270 144 V HA -0.250 3.882 4.120 0.019 0.000 0.245 144 V C 2.121 178.255 176.094 0.067 0.000 1.043 144 V CA 1.520 63.889 62.300 0.115 0.000 1.014 144 V CB -0.575 31.389 31.823 0.235 0.000 0.645 144 V HN 0.207 nan 8.190 nan 0.000 0.447 145 V N 0.162 120.119 119.914 0.072 0.000 2.282 145 V HA -0.375 3.756 4.120 0.019 0.000 0.249 145 V C 2.502 178.582 176.094 -0.023 0.000 1.057 145 V CA 2.624 64.919 62.300 -0.008 0.000 1.032 145 V CB -0.712 31.111 31.823 0.001 0.000 0.645 145 V HN 0.591 nan 8.190 nan 0.000 0.447 146 K N -0.618 119.787 120.400 0.008 0.000 2.103 146 K HA -0.214 4.118 4.320 0.019 0.000 0.207 146 K C 2.114 178.733 176.600 0.033 0.000 1.048 146 K CA 2.074 58.370 56.287 0.015 0.000 0.930 146 K CB -0.274 32.241 32.500 0.026 0.000 0.716 146 K HN 0.539 nan 8.250 nan 0.000 0.444 147 T N 1.556 116.138 114.554 0.047 0.000 2.777 147 T HA -0.077 4.285 4.350 0.019 0.000 0.266 147 T C 1.736 176.483 174.700 0.078 0.000 1.040 147 T CA 1.283 63.427 62.100 0.073 0.000 1.141 147 T CB -0.077 68.836 68.868 0.075 0.000 0.868 147 T HN 0.146 nan 8.240 nan 0.000 0.444 148 L N 1.244 122.487 121.223 0.033 0.000 2.291 148 L HA 0.076 4.428 4.340 0.019 0.000 0.214 148 L C 2.239 179.143 176.870 0.057 0.000 1.120 148 L CA 0.767 55.635 54.840 0.047 0.000 0.799 148 L CB -0.503 41.508 42.059 -0.080 0.000 0.925 148 L HN 0.116 nan 8.230 nan 0.000 0.446 149 N N -0.605 118.099 118.700 0.008 0.000 2.515 149 N HA -0.075 4.677 4.740 0.019 0.000 0.185 149 N C 1.934 177.472 175.510 0.047 0.000 1.109 149 N CA 1.153 54.209 53.050 0.010 0.000 0.903 149 N CB 0.138 38.614 38.487 -0.019 0.000 0.969 149 N HN 0.426 nan 8.380 nan 0.000 0.450 150 S N -0.539 115.204 115.700 0.070 0.000 2.478 150 S HA 0.169 4.650 4.470 0.019 0.000 0.222 150 S C 0.883 175.536 174.600 0.088 0.000 1.008 150 S CA -0.070 58.174 58.200 0.074 0.000 0.928 150 S CB 0.079 63.326 63.200 0.079 0.000 0.781 150 S HN 0.102 nan 8.310 nan 0.000 0.518 151 I N 3.137 123.784 120.570 0.128 0.000 2.276 151 I HA 0.282 4.463 4.170 0.019 0.000 0.290 151 I C -2.023 174.166 176.117 0.120 0.000 1.109 151 I CA -2.306 59.071 61.300 0.128 0.000 1.229 151 I CB 1.336 39.457 38.000 0.201 0.000 1.452 151 I HN 0.022 nan 8.210 nan 0.000 0.497 152 P HA -0.193 nan 4.420 nan 0.000 0.217 152 P C 0.904 178.252 177.300 0.081 0.000 1.151 152 P CA 1.355 64.498 63.100 0.072 0.000 0.849 152 P CB 0.217 31.943 31.700 0.043 0.000 0.787 153 D N -2.189 118.235 120.400 0.039 0.000 2.144 153 D HA -0.168 4.484 4.640 0.019 0.000 0.199 153 D C 1.878 178.232 176.300 0.091 0.000 0.984 153 D CA 1.185 55.191 54.000 0.010 0.000 0.834 153 D CB -0.800 39.942 40.800 -0.097 0.000 0.955 153 D HN 0.175 nan 8.370 nan 0.000 0.465 154 Y N 1.166 121.526 120.300 0.101 0.000 2.114 154 Y HA -0.162 4.401 4.550 0.020 0.000 0.284 154 Y C 2.601 178.668 175.900 0.278 0.000 1.143 154 Y CA 0.073 58.276 58.100 0.172 0.000 1.135 154 Y CB -0.914 37.663 38.460 0.195 0.000 0.980 154 Y HN -0.199 nan 8.280 nan 0.000 0.499 155 V N 0.123 120.263 119.914 0.376 0.000 2.250 155 V HA -0.439 3.692 4.120 0.019 0.000 0.253 155 V C 2.570 178.818 176.094 0.257 0.000 1.065 155 V CA 2.221 64.679 62.300 0.264 0.000 1.039 155 V CB -1.535 30.373 31.823 0.141 0.000 0.647 155 V HN 0.486 nan 8.190 nan 0.000 0.446 156 A N -0.904 122.026 122.820 0.183 0.000 1.948 156 A HA -0.211 4.121 4.320 0.019 0.000 0.220 156 A C 2.197 179.864 177.584 0.139 0.000 1.177 156 A CA 2.118 54.234 52.037 0.132 0.000 0.636 156 A CB -0.547 18.502 19.000 0.081 0.000 0.815 156 A HN 0.546 nan 8.150 nan 0.000 0.449 157 L N -2.511 118.814 121.223 0.170 0.000 2.217 157 L HA -0.077 4.274 4.340 0.019 0.000 0.211 157 L C 2.326 179.220 176.870 0.039 0.000 1.107 157 L CA 0.772 55.661 54.840 0.082 0.000 0.783 157 L CB -0.339 41.769 42.059 0.082 0.000 0.919 157 L HN 0.397 nan 8.230 nan 0.000 0.442 158 F N 0.412 120.436 119.950 0.124 0.000 2.206 158 F HA -0.149 4.389 4.527 0.019 0.000 0.298 158 F C 2.445 178.361 175.800 0.194 0.000 1.090 158 F CA 1.323 59.447 58.000 0.207 0.000 1.323 158 F CB -0.077 39.043 39.000 0.200 0.000 1.028 158 F HN -0.112 nan 8.300 nan 0.000 0.492 159 K N -0.075 120.509 120.400 0.307 0.000 2.155 159 K HA -0.112 4.220 4.320 0.019 0.000 0.203 159 K C 1.819 178.475 176.600 0.093 0.000 1.052 159 K CA 0.955 57.356 56.287 0.189 0.000 0.948 159 K CB -0.068 32.515 32.500 0.140 0.000 0.728 159 K HN 0.173 nan 8.250 nan 0.000 0.448 160 K N -0.100 120.324 120.400 0.039 0.000 2.365 160 K HA 0.038 4.370 4.320 0.019 0.000 0.197 160 K C 1.797 178.318 176.600 -0.133 0.000 1.042 160 K CA 0.665 56.932 56.287 -0.033 0.000 0.987 160 K CB 0.313 32.791 32.500 -0.036 0.000 0.779 160 K HN 0.081 nan 8.250 nan 0.000 0.484 161 A N 0.324 123.000 122.820 -0.240 0.000 1.956 161 A HA 0.119 4.450 4.320 0.019 0.000 0.212 161 A C 0.399 177.431 177.584 -0.919 0.000 1.188 161 A CA 0.450 52.096 52.037 -0.652 0.000 0.675 161 A CB 0.222 18.653 19.000 -0.948 0.000 0.845 161 A HN 0.145 nan 8.150 nan 0.000 0.455 162 F N 0.107 120.078 119.950 0.035 0.000 2.550 162 F HA 0.347 4.884 4.527 0.016 0.000 0.348 162 F C -1.872 173.961 175.800 0.055 0.000 1.219 162 F CA -2.240 55.791 58.000 0.052 0.000 1.203 162 F CB 1.316 40.370 39.000 0.091 0.000 1.436 162 F HN 0.069 nan 8.300 nan 0.000 0.541 163 P HA -0.032 nan 4.420 nan 0.000 0.222 163 P C 1.741 179.089 177.300 0.080 0.000 1.153 163 P CA 1.078 64.220 63.100 0.070 0.000 0.798 163 P CB 0.383 32.095 31.700 0.020 0.000 0.796 164 G N 1.212 110.065 108.800 0.088 0.000 2.480 164 G HA2 -0.198 3.773 3.960 0.019 0.000 0.216 164 G HA3 -0.198 3.773 3.960 0.019 0.000 0.216 164 G C 0.555 175.500 174.900 0.076 0.000 1.200 164 G CA 0.389 45.533 45.100 0.073 0.000 0.782 164 G HN 0.368 nan 8.290 nan 0.000 0.554 165 E N 0.761 121.021 120.200 0.100 0.000 2.360 165 E HA 0.224 4.585 4.350 0.019 0.000 0.269 165 E C 0.659 177.300 176.600 0.068 0.000 1.022 165 E CA -0.448 56.000 56.400 0.080 0.000 0.887 165 E CB 1.477 31.228 29.700 0.086 0.000 0.990 165 E HN 0.177 nan 8.360 nan 0.000 0.426 166 K N 1.310 121.737 120.400 0.045 0.000 2.032 166 K HA -0.222 4.110 4.320 0.019 0.000 0.218 166 K C 0.476 177.097 176.600 0.035 0.000 1.054 166 K CA 1.753 58.061 56.287 0.035 0.000 0.941 166 K CB -0.030 32.483 32.500 0.022 0.000 0.720 166 K HN 0.462 nan 8.250 nan 0.000 0.449 167 D N -0.921 119.493 120.400 0.024 0.000 2.404 167 D HA 0.142 4.793 4.640 0.019 0.000 0.267 167 D C -2.082 174.216 176.300 -0.003 0.000 1.194 167 D CA -2.135 51.869 54.000 0.007 0.000 0.910 167 D CB 1.292 42.081 40.800 -0.017 0.000 1.090 167 D HN -0.101 nan 8.370 nan 0.000 0.511 168 P HA -0.039 nan 4.420 nan 0.000 0.222 168 P C 0.586 177.849 177.300 -0.063 0.000 1.153 168 P CA 0.126 63.287 63.100 0.101 0.000 0.798 168 P CB 0.240 32.157 31.700 0.361 0.000 0.796 169 V N 2.124 121.865 119.914 -0.288 0.000 2.165 169 V HA 0.015 4.146 4.120 0.019 0.000 0.233 169 V C 0.996 176.837 176.094 -0.422 0.000 1.424 169 V CA 0.880 62.719 62.300 -0.768 0.000 1.454 169 V CB -2.180 29.294 31.823 -0.582 0.000 1.497 169 V HN 0.319 nan 8.190 nan 0.000 0.494 170 T N -0.801 113.563 114.554 -0.317 0.000 2.912 170 T HA 0.461 4.823 4.350 0.019 0.000 0.288 170 T C 0.578 175.241 174.700 -0.062 0.000 1.030 170 T CA -0.640 61.379 62.100 -0.135 0.000 1.020 170 T CB 1.602 70.417 68.868 -0.088 0.000 1.056 170 T HN 0.118 nan 8.240 nan 0.000 0.480 171 F N 1.411 121.299 119.950 -0.103 0.000 2.154 171 F HA -0.063 4.474 4.527 0.017 0.000 0.301 171 F C 1.945 177.725 175.800 -0.033 0.000 1.087 171 F CA 2.199 60.167 58.000 -0.053 0.000 1.274 171 F CB -0.223 38.752 39.000 -0.041 0.000 1.009 171 F HN 0.823 nan 8.300 nan 0.000 0.485 172 D N -0.529 119.922 120.400 0.086 0.000 2.149 172 D HA -0.169 4.482 4.640 0.019 0.000 0.201 172 D C 1.943 178.166 176.300 -0.128 0.000 0.972 172 D CA 1.172 55.172 54.000 0.001 0.000 0.835 172 D CB -0.265 40.545 40.800 0.016 0.000 0.966 172 D HN 0.185 nan 8.370 nan 0.000 0.476 173 N N -0.198 118.380 118.700 -0.203 0.000 2.309 173 N HA -0.107 4.644 4.740 0.019 0.000 0.182 173 N C 1.888 177.331 175.510 -0.110 0.000 1.018 173 N CA 1.052 53.828 53.050 -0.457 0.000 0.876 173 N CB -0.098 38.008 38.487 -0.635 0.000 0.972 173 N HN 0.460 nan 8.380 nan 0.000 0.434 174 M N -0.429 119.191 119.600 0.032 0.000 2.287 174 M HA 0.232 4.723 4.480 0.019 0.000 0.266 174 M C 2.029 178.262 176.300 -0.111 0.000 1.079 174 M CA 1.244 56.596 55.300 0.086 0.000 1.146 174 M CB -0.169 32.505 32.600 0.124 0.000 1.374 174 M HN -0.083 nan 8.290 nan 0.000 0.435 175 A N 0.800 123.473 122.820 -0.245 0.000 1.972 175 A HA -0.098 4.233 4.320 0.019 0.000 0.219 175 A C 2.200 179.741 177.584 -0.072 0.000 1.169 175 A CA 1.837 53.758 52.037 -0.193 0.000 0.635 175 A CB -0.672 18.207 19.000 -0.201 0.000 0.810 175 A HN 0.634 nan 8.150 nan 0.000 0.446 176 K N -0.359 120.016 120.400 -0.042 0.000 2.057 176 K HA -0.051 4.281 4.320 0.019 0.000 0.207 176 K C 2.333 178.992 176.600 0.097 0.000 1.049 176 K CA 1.114 57.419 56.287 0.030 0.000 0.931 176 K CB -0.308 32.207 32.500 0.025 0.000 0.714 176 K HN 0.439 nan 8.250 nan 0.000 0.440 177 A N 1.269 124.173 122.820 0.141 0.000 1.865 177 A HA -0.180 4.151 4.320 0.019 0.000 0.217 177 A C 2.112 179.717 177.584 0.034 0.000 1.191 177 A CA 1.493 53.579 52.037 0.082 0.000 0.623 177 A CB -0.669 18.327 19.000 -0.007 0.000 0.826 177 A HN 0.215 nan 8.150 nan 0.000 0.444 178 I N -0.790 119.791 120.570 0.018 0.000 2.286 178 I HA -0.260 3.922 4.170 0.019 0.000 0.248 178 I C 2.509 178.634 176.117 0.013 0.000 1.115 178 I CA 1.666 62.998 61.300 0.054 0.000 1.392 178 I CB -0.357 37.670 38.000 0.045 0.000 1.065 178 I HN 0.403 nan 8.210 nan 0.000 0.418 179 E N 0.247 120.430 120.200 -0.029 0.000 2.077 179 E HA -0.189 4.173 4.350 0.019 0.000 0.193 179 E C 2.301 178.846 176.600 -0.092 0.000 0.989 179 E CA 1.373 57.726 56.400 -0.078 0.000 0.800 179 E CB 0.005 29.668 29.700 -0.061 0.000 0.746 179 E HN 0.227 nan 8.360 nan 0.000 0.452 180 V N 0.623 120.517 119.914 -0.033 0.000 2.343 180 V HA -0.240 3.891 4.120 0.019 0.000 0.247 180 V C 1.967 178.034 176.094 -0.045 0.000 1.051 180 V CA 1.906 64.185 62.300 -0.036 0.000 1.036 180 V CB -0.475 31.346 31.823 -0.003 0.000 0.654 180 V HN 0.337 nan 8.190 nan 0.000 0.451 181 F N 1.316 121.182 119.950 -0.140 0.000 2.146 181 F HA -0.115 4.429 4.527 0.028 0.000 0.298 181 F C 2.288 177.948 175.800 -0.233 0.000 1.096 181 F CA 1.873 59.776 58.000 -0.162 0.000 1.275 181 F CB -0.359 38.557 39.000 -0.139 0.000 1.008 181 F HN 0.187 nan 8.300 nan 0.000 0.480 182 E N 0.534 120.327 120.200 -0.678 0.000 2.160 182 E HA -0.222 4.140 4.350 0.019 0.000 0.195 182 E C 2.318 178.583 176.600 -0.557 0.000 0.991 182 E CA 0.946 56.897 56.400 -0.748 0.000 0.810 182 E CB -0.396 29.012 29.700 -0.487 0.000 0.742 182 E HN 0.546 nan 8.360 nan 0.000 0.466 183 A N 0.983 123.560 122.820 -0.405 0.000 2.076 183 A HA -0.175 4.156 4.320 0.019 0.000 0.220 183 A C 2.324 179.708 177.584 -0.333 0.000 1.160 183 A CA 1.863 53.693 52.037 -0.344 0.000 0.653 183 A CB -0.769 18.093 19.000 -0.231 0.000 0.801 183 A HN 0.385 nan 8.150 nan 0.000 0.455 184 T N -2.563 111.769 114.554 -0.370 0.000 3.100 184 T HA 0.263 4.625 4.350 0.019 0.000 0.253 184 T C 0.629 175.147 174.700 -0.303 0.000 1.118 184 T CA 0.070 62.004 62.100 -0.276 0.000 1.058 184 T CB -0.460 68.298 68.868 -0.183 0.000 0.953 184 T HN 0.235 nan 8.240 nan 0.000 0.515 185 L N 3.432 124.400 121.223 -0.425 0.000 2.480 185 L HA 0.468 4.820 4.340 0.019 0.000 0.243 185 L C 0.252 176.980 176.870 -0.238 0.000 1.315 185 L CA -0.631 54.003 54.840 -0.344 0.000 1.231 185 L CB -0.578 41.212 42.059 -0.448 0.000 1.444 185 L HN 0.451 nan 8.230 nan 0.000 0.409 186 I N -1.991 118.484 120.570 -0.158 0.000 3.133 186 I HA 0.660 4.841 4.170 0.019 0.000 0.311 186 I C 0.234 176.336 176.117 -0.025 0.000 1.072 186 I CA -0.616 60.636 61.300 -0.081 0.000 1.015 186 I CB 2.312 40.291 38.000 -0.035 0.000 1.233 186 I HN 0.136 nan 8.210 nan 0.000 0.473 187 T N -0.336 114.232 114.554 0.023 0.000 3.542 187 T HA 0.461 4.823 4.350 0.019 0.000 0.276 187 T C -2.489 172.228 174.700 0.029 0.000 1.412 187 T CA -1.343 60.767 62.100 0.017 0.000 1.664 187 T CB -0.012 68.860 68.868 0.005 0.000 0.863 187 T HN 0.497 nan 8.240 nan 0.000 0.661 188 P HA 0.366 nan 4.420 nan 0.000 0.275 188 P C -0.305 177.004 177.300 0.015 0.000 1.266 188 P CA 0.149 63.264 63.100 0.025 0.000 0.793 188 P CB 0.366 32.080 31.700 0.023 0.000 1.074 189 D N -3.351 117.055 120.400 0.010 0.000 3.059 189 D HA -0.155 4.497 4.640 0.019 0.000 0.220 189 D C 0.112 176.421 176.300 0.015 0.000 1.169 189 D CA 1.298 55.303 54.000 0.009 0.000 0.902 189 D CB -2.292 38.513 40.800 0.008 0.000 1.116 189 D HN 0.419 nan 8.370 nan 0.000 0.417 190 S N 0.056 115.767 115.700 0.019 0.000 2.546 190 S HA 0.180 4.662 4.470 0.019 0.000 0.290 190 S C -0.923 173.705 174.600 0.048 0.000 1.290 190 S CA -0.741 57.473 58.200 0.023 0.000 1.069 190 S CB 1.195 64.407 63.200 0.021 0.000 0.846 190 S HN -0.157 nan 8.310 nan 0.000 0.495 191 P HA -0.256 nan 4.420 nan 0.000 0.224 191 P C 1.148 178.538 177.300 0.149 0.000 1.130 191 P CA 1.639 64.785 63.100 0.077 0.000 0.976 191 P CB -0.223 31.507 31.700 0.050 0.000 0.781 192 F N 0.822 120.760 119.950 -0.020 0.000 2.046 192 F HA -0.226 4.309 4.527 0.012 0.000 0.297 192 F C 1.930 177.784 175.800 0.091 0.000 1.123 192 F CA 1.998 60.014 58.000 0.026 0.000 1.199 192 F CB -1.072 37.865 39.000 -0.106 0.000 0.972 192 F HN -0.130 nan 8.300 nan 0.000 0.474 193 D N -0.042 120.356 120.400 -0.003 0.000 2.149 193 D HA -0.220 4.431 4.640 0.019 0.000 0.194 193 D C 2.245 178.488 176.300 -0.095 0.000 1.001 193 D CA 1.453 55.392 54.000 -0.102 0.000 0.849 193 D CB -0.522 40.265 40.800 -0.023 0.000 0.939 193 D HN 0.395 nan 8.370 nan 0.000 0.449 194 Q N -0.339 119.449 119.800 -0.020 0.000 2.050 194 Q HA -0.180 4.171 4.340 0.019 0.000 0.202 194 Q C 2.197 178.190 176.000 -0.011 0.000 0.980 194 Q CA 0.905 56.703 55.803 -0.007 0.000 0.840 194 Q CB -0.799 27.956 28.738 0.027 0.000 0.898 194 Q HN 0.514 nan 8.270 nan 0.000 0.424 195 Y N 1.461 121.696 120.300 -0.109 0.000 2.114 195 Y HA -0.258 4.302 4.550 0.017 0.000 0.282 195 Y C 2.104 177.889 175.900 -0.192 0.000 1.165 195 Y CA 1.591 59.620 58.100 -0.119 0.000 1.148 195 Y CB -0.329 38.093 38.460 -0.063 0.000 0.972 195 Y HN 0.023 nan 8.280 nan 0.000 0.504 196 L N -0.069 120.988 121.223 -0.277 0.000 2.056 196 L HA -0.228 4.123 4.340 0.019 0.000 0.207 196 L C 2.363 179.103 176.870 -0.217 0.000 1.078 196 L CA 1.670 56.333 54.840 -0.295 0.000 0.749 196 L CB -0.628 41.259 42.059 -0.287 0.000 0.901 196 L HN 0.094 nan 8.230 nan 0.000 0.433 197 K N -0.377 119.925 120.400 -0.163 0.000 2.281 197 K HA -0.117 4.215 4.320 0.019 0.000 0.203 197 K C 1.425 177.953 176.600 -0.120 0.000 1.046 197 K CA 1.048 57.266 56.287 -0.114 0.000 0.938 197 K CB -0.026 32.427 32.500 -0.079 0.000 0.737 197 K HN 0.574 nan 8.250 nan 0.000 0.458 198 G N 0.200 108.899 108.800 -0.167 0.000 4.373 198 G HA2 -0.140 3.831 3.960 0.019 0.000 0.195 198 G HA3 -0.140 3.831 3.960 0.019 0.000 0.195 198 G C -1.055 173.730 174.900 -0.193 0.000 1.377 198 G CA -0.838 44.163 45.100 -0.164 0.000 0.858 198 G HN 0.039 nan 8.290 nan 0.000 0.307 199 K N 2.324 122.648 120.400 -0.127 0.000 2.405 199 K HA 0.224 4.556 4.320 0.019 0.000 0.276 199 K C 1.237 177.788 176.600 -0.081 0.000 1.099 199 K CA 0.397 56.639 56.287 -0.073 0.000 1.120 199 K CB 1.445 33.937 32.500 -0.013 0.000 0.877 199 K HN 0.415 nan 8.250 nan 0.000 0.472 200 K N 3.977 124.338 120.400 -0.065 0.000 2.057 200 K HA -0.164 4.168 4.320 0.019 0.000 0.206 200 K C 1.175 177.898 176.600 0.205 0.000 1.050 200 K CA 1.260 57.550 56.287 0.003 0.000 0.935 200 K CB 0.197 32.698 32.500 0.001 0.000 0.715 200 K HN 0.543 nan 8.250 nan 0.000 0.439 201 K N 0.377 120.852 120.400 0.124 0.000 2.525 201 K HA 0.059 4.390 4.320 0.019 0.000 0.192 201 K C 1.449 178.129 176.600 0.133 0.000 1.029 201 K CA 0.799 57.158 56.287 0.120 0.000 1.029 201 K CB 0.115 32.656 32.500 0.069 0.000 0.814 201 K HN 0.133 nan 8.250 nan 0.000 0.503 202 A N 1.460 124.392 122.820 0.186 0.000 2.076 202 A HA 0.016 4.347 4.320 0.019 0.000 0.220 202 A C 1.135 178.808 177.584 0.148 0.000 1.160 202 A CA 0.643 52.782 52.037 0.170 0.000 0.653 202 A CB -0.233 18.890 19.000 0.206 0.000 0.801 202 A HN 0.335 nan 8.150 nan 0.000 0.455 203 L N 1.146 122.460 121.223 0.151 0.000 2.307 203 L HA 0.304 4.655 4.340 0.019 0.000 0.284 203 L C -0.323 176.572 176.870 0.042 0.000 1.023 203 L CA -1.080 53.785 54.840 0.041 0.000 0.810 203 L CB 1.478 43.469 42.059 -0.114 0.000 1.231 203 L HN 0.382 nan 8.230 nan 0.000 0.423 204 D N 2.180 122.597 120.400 0.028 0.000 2.393 204 D HA 0.066 4.717 4.640 0.019 0.000 0.246 204 D C 1.268 177.578 176.300 0.016 0.000 1.275 204 D CA 0.125 54.140 54.000 0.025 0.000 0.979 204 D CB 0.785 41.597 40.800 0.020 0.000 1.101 204 D HN 0.536 nan 8.370 nan 0.000 0.505 205 G N 0.126 108.936 108.800 0.017 0.000 2.672 205 G HA2 -0.412 3.559 3.960 0.019 0.000 0.218 205 G HA3 -0.412 3.559 3.960 0.019 0.000 0.218 205 G C 1.342 176.245 174.900 0.004 0.000 1.238 205 G CA 1.399 46.506 45.100 0.012 0.000 0.791 205 G HN 0.647 nan 8.290 nan 0.000 0.606 206 K N 0.353 120.756 120.400 0.005 0.000 2.211 206 K HA -0.129 4.203 4.320 0.019 0.000 0.204 206 K C 2.783 179.385 176.600 0.004 0.000 1.047 206 K CA 1.454 57.743 56.287 0.004 0.000 0.935 206 K CB -0.119 32.385 32.500 0.007 0.000 0.728 206 K HN 0.558 nan 8.250 nan 0.000 0.452 207 Q N -0.853 118.950 119.800 0.005 0.000 2.083 207 Q HA -0.091 4.261 4.340 0.019 0.000 0.198 207 Q C 1.957 177.928 176.000 -0.048 0.000 0.969 207 Q CA 1.584 57.401 55.803 0.024 0.000 0.838 207 Q CB -0.211 28.544 28.738 0.029 0.000 0.900 207 Q HN 0.237 nan 8.270 nan 0.000 0.436 208 T N 1.469 115.979 114.554 -0.073 0.000 2.833 208 T HA -0.116 4.245 4.350 0.019 0.000 0.269 208 T C 1.946 176.589 174.700 -0.095 0.000 1.054 208 T CA 1.263 63.298 62.100 -0.108 0.000 1.135 208 T CB -0.172 68.674 68.868 -0.038 0.000 0.869 208 T HN 0.410 nan 8.240 nan 0.000 0.466 209 A N 1.154 123.940 122.820 -0.056 0.000 1.930 209 A HA 0.278 4.610 4.320 0.019 0.000 0.215 209 A C 2.601 180.150 177.584 -0.059 0.000 1.176 209 A CA 1.472 53.485 52.037 -0.041 0.000 0.632 209 A CB -1.157 17.834 19.000 -0.015 0.000 0.819 209 A HN 0.488 nan 8.150 nan 0.000 0.445 210 G N 0.174 108.936 108.800 -0.063 0.000 2.421 210 G HA2 -0.160 3.811 3.960 0.019 0.000 0.216 210 G HA3 -0.160 3.811 3.960 0.019 0.000 0.216 210 G C 1.493 176.217 174.900 -0.294 0.000 1.171 210 G CA 1.269 46.333 45.100 -0.060 0.000 0.775 210 G HN 0.516 nan 8.290 nan 0.000 0.543 211 L N 0.968 121.806 121.223 -0.642 0.000 2.046 211 L HA 0.075 4.427 4.340 0.019 0.000 0.208 211 L C 2.605 179.287 176.870 -0.313 0.000 1.077 211 L CA 2.539 56.795 54.840 -0.974 0.000 0.747 211 L CB -0.809 40.692 42.059 -0.929 0.000 0.896 211 L HN 0.234 nan 8.230 nan 0.000 0.432 212 K N -0.159 120.141 120.400 -0.168 0.000 1.988 212 K HA -0.230 4.102 4.320 0.019 0.000 0.221 212 K C 2.029 178.614 176.600 -0.025 0.000 1.053 212 K CA 2.628 58.883 56.287 -0.053 0.000 0.959 212 K CB -0.800 31.680 32.500 -0.033 0.000 0.728 212 K HN 0.416 nan 8.250 nan 0.000 0.447 213 L N -0.350 120.858 121.223 -0.025 0.000 1.990 213 L HA -0.196 4.155 4.340 0.019 0.000 0.213 213 L C 2.408 179.297 176.870 0.032 0.000 1.072 213 L CA 1.743 56.586 54.840 0.005 0.000 0.755 213 L CB -0.626 41.441 42.059 0.014 0.000 0.889 213 L HN 0.263 nan 8.230 nan 0.000 0.432 214 F N 0.423 120.306 119.950 -0.112 0.000 2.141 214 F HA -0.324 4.210 4.527 0.011 0.000 0.300 214 F C 2.070 177.860 175.800 -0.018 0.000 1.079 214 F CA 1.730 59.688 58.000 -0.069 0.000 1.264 214 F CB -0.101 38.806 39.000 -0.155 0.000 1.011 214 F HN -0.065 nan 8.300 nan 0.000 0.487 215 L N -0.824 120.454 121.223 0.091 0.000 2.062 215 L HA -0.129 4.223 4.340 0.019 0.000 0.202 215 L C 2.099 178.944 176.870 -0.042 0.000 1.079 215 L CA 1.172 56.029 54.840 0.029 0.000 0.755 215 L CB -1.042 41.067 42.059 0.082 0.000 0.913 215 L HN -0.110 nan 8.230 nan 0.000 0.445 216 D N 0.382 120.770 120.400 -0.020 0.000 2.271 216 D HA -0.150 4.501 4.640 0.019 0.000 0.207 216 D C 1.916 178.190 176.300 -0.043 0.000 0.983 216 D CA 1.054 55.038 54.000 -0.026 0.000 0.878 216 D CB -0.107 40.685 40.800 -0.012 0.000 0.920 216 D HN 0.187 nan 8.370 nan 0.000 0.479 217 K N -0.774 119.587 120.400 -0.065 0.000 2.393 217 K HA 0.186 4.517 4.320 0.019 0.000 0.193 217 K C 1.278 177.808 176.600 -0.118 0.000 1.026 217 K CA 0.577 56.821 56.287 -0.072 0.000 1.064 217 K CB 0.862 33.327 32.500 -0.058 0.000 0.833 217 K HN 0.168 nan 8.250 nan 0.000 0.521 218 G N 1.175 109.876 108.800 -0.166 0.000 2.136 218 G HA2 -0.293 3.679 3.960 0.019 0.000 0.242 218 G HA3 -0.293 3.679 3.960 0.019 0.000 0.242 218 G C 1.140 175.841 174.900 -0.331 0.000 0.989 218 G CA 0.308 45.283 45.100 -0.207 0.000 0.682 218 G HN 0.269 nan 8.290 nan 0.000 0.522 219 C N -0.804 118.200 119.300 -0.493 0.000 2.413 219 C HA -0.005 4.466 4.460 0.019 0.000 0.276 219 C C 2.795 177.349 174.990 -0.727 0.000 1.248 219 C CA 1.445 60.000 59.018 -0.772 0.000 1.742 219 C CB -1.030 25.799 27.740 -1.519 0.000 2.017 219 C HN 0.703 nan 8.230 nan 0.000 0.481 220 V N 1.341 120.856 119.914 -0.666 0.000 3.186 220 V HA -0.088 4.044 4.120 0.019 0.000 0.270 220 V C 2.335 178.393 176.094 -0.059 0.000 1.149 220 V CA 1.710 63.969 62.300 -0.068 0.000 1.160 220 V CB -0.756 31.150 31.823 0.138 0.000 0.758 220 V HN 0.519 nan 8.190 nan 0.000 0.516 221 A N -1.166 121.546 122.820 -0.180 0.000 1.933 221 A HA -0.202 4.130 4.320 0.019 0.000 0.218 221 A C 2.105 179.591 177.584 -0.164 0.000 1.175 221 A CA 2.207 54.146 52.037 -0.164 0.000 0.628 221 A CB -0.703 18.166 19.000 -0.219 0.000 0.814 221 A HN 0.709 nan 8.150 nan 0.000 0.444 222 C N -2.676 116.454 119.300 -0.283 0.000 3.364 222 C HA 0.310 4.781 4.460 0.019 0.000 0.340 222 C C 0.924 175.763 174.990 -0.253 0.000 1.336 222 C CA -0.432 58.362 59.018 -0.373 0.000 1.778 222 C CB -0.717 26.470 27.740 -0.923 0.000 2.398 222 C HN 0.609 nan 8.230 nan 0.000 0.667 223 H N 1.028 120.134 119.070 0.061 0.000 2.505 223 H HA 0.424 4.991 4.556 0.018 0.000 0.260 223 H C 0.488 176.054 175.328 0.395 0.000 1.232 223 H CA 0.273 56.455 56.048 0.223 0.000 0.991 223 H CB 0.353 30.294 29.762 0.298 0.000 1.729 223 H HN 0.489 nan 8.280 nan 0.000 0.561 224 G N -1.027 107.995 108.800 0.370 0.000 2.600 224 G HA2 0.595 4.566 3.960 0.019 0.000 0.303 224 G HA3 0.595 4.566 3.960 0.019 0.000 0.303 224 G C 0.035 175.130 174.900 0.326 0.000 1.253 224 G CA -0.302 45.066 45.100 0.447 0.000 0.974 224 G HN 0.537 nan 8.290 nan 0.000 0.483 225 G N -1.020 108.001 108.800 0.369 0.000 2.396 225 G HA2 0.159 4.131 3.960 0.019 0.000 0.254 225 G HA3 0.159 4.131 3.960 0.019 0.000 0.254 225 G C 0.529 175.568 174.900 0.231 0.000 1.248 225 G CA 0.178 45.410 45.100 0.220 0.000 1.033 225 G HN 1.633 nan 8.290 nan 0.000 0.502 226 L N 0.160 121.426 121.223 0.072 0.000 2.141 226 L HA 0.272 4.624 4.340 0.019 0.000 0.209 226 L C 1.814 178.656 176.870 -0.048 0.000 1.094 226 L CA 2.863 57.671 54.840 -0.054 0.000 0.763 226 L CB -0.561 41.355 42.059 -0.238 0.000 0.908 226 L HN 0.552 nan 8.230 nan 0.000 0.437 227 N N -0.897 117.823 118.700 0.033 0.000 2.184 227 N HA 0.155 4.907 4.740 0.019 0.000 0.206 227 N C -0.244 175.330 175.510 0.106 0.000 1.151 227 N CA 0.008 53.102 53.050 0.073 0.000 0.878 227 N CB 0.271 38.829 38.487 0.119 0.000 1.014 227 N HN 0.144 nan 8.380 nan 0.000 0.512 228 L N -0.237 121.088 121.223 0.170 0.000 3.664 228 L HA -0.162 4.189 4.340 0.019 0.000 0.560 228 L C 0.656 177.683 176.870 0.261 0.000 1.285 228 L CA 0.916 55.908 54.840 0.254 0.000 0.864 228 L CB -2.117 40.021 42.059 0.132 0.000 1.512 228 L HN 0.325 nan 8.230 nan 0.000 0.853 229 G N -1.690 107.232 108.800 0.204 0.000 2.422 229 G HA2 0.497 4.468 3.960 0.019 0.000 0.607 229 G HA3 0.497 4.468 3.960 0.019 0.000 0.607 229 G C 0.756 175.702 174.900 0.078 0.000 1.270 229 G CA -0.018 45.169 45.100 0.145 0.000 0.992 229 G HN 1.792 nan 8.290 nan 0.000 0.499 230 G N -2.562 106.247 108.800 0.015 0.000 2.179 230 G HA2 0.026 3.998 3.960 0.019 0.000 0.260 230 G HA3 0.026 3.998 3.960 0.019 0.000 0.260 230 G C 1.465 176.314 174.900 -0.086 0.000 0.977 230 G CA 2.107 47.171 45.100 -0.060 0.000 0.641 230 G HN 2.584 nan 8.290 nan 0.000 0.533 231 T N -2.834 111.692 114.554 -0.047 0.000 2.971 231 T HA 0.573 4.935 4.350 0.019 0.000 0.252 231 T C 1.146 175.800 174.700 -0.078 0.000 1.022 231 T CA 1.176 63.253 62.100 -0.038 0.000 0.980 231 T CB 1.237 70.118 68.868 0.023 0.000 1.044 231 T HN 1.524 nan 8.240 nan 0.000 0.501 232 G N -0.435 108.302 108.800 -0.104 0.000 2.630 232 G HA2 0.640 4.612 3.960 0.019 0.000 0.296 232 G HA3 0.640 4.612 3.960 0.019 0.000 0.296 232 G C -1.990 172.581 174.900 -0.548 0.000 1.285 232 G CA -1.024 43.921 45.100 -0.258 0.000 0.958 232 G HN 0.247 nan 8.290 nan 0.000 0.479 233 Y N -0.848 119.067 120.300 -0.642 0.000 2.429 233 Y HA 0.722 5.294 4.550 0.037 0.000 0.342 233 Y C -0.659 174.704 175.900 -0.894 0.000 1.004 233 Y CA -0.468 57.351 58.100 -0.468 0.000 1.075 233 Y CB 2.482 40.802 38.460 -0.234 0.000 1.214 233 Y HN 0.379 nan 8.280 nan 0.000 0.455 234 F N 2.441 122.579 119.950 0.312 0.000 2.596 234 F HA 0.361 4.894 4.527 0.011 0.000 0.311 234 F C -2.543 173.382 175.800 0.209 0.000 1.116 234 F CA -2.589 55.559 58.000 0.247 0.000 0.957 234 F CB 2.056 41.281 39.000 0.376 0.000 1.250 234 F HN 0.229 nan 8.300 nan 0.000 0.444 235 P HA 0.157 nan 4.420 nan 0.000 0.235 235 P C -1.140 175.983 177.300 -0.296 0.000 1.765 235 P CA 0.405 63.452 63.100 -0.087 0.000 1.034 235 P CB -0.574 30.971 31.700 -0.257 0.000 1.984 236 F N 0.545 120.775 119.950 0.467 0.000 2.630 236 F HA 0.519 5.054 4.527 0.014 0.000 0.325 236 F C 0.367 176.041 175.800 -0.210 0.000 1.184 236 F CA -0.864 57.260 58.000 0.206 0.000 1.011 236 F CB 2.048 41.256 39.000 0.346 0.000 1.268 236 F HN 0.034 nan 8.300 nan 0.000 0.480 237 G N 1.854 110.504 108.800 -0.250 0.000 2.643 237 G HA2 0.557 4.528 3.960 0.019 0.000 0.305 237 G HA3 0.557 4.528 3.960 0.019 0.000 0.305 237 G C -1.599 173.078 174.900 -0.372 0.000 1.387 237 G CA -0.811 43.786 45.100 -0.837 0.000 0.982 237 G HN 0.380 nan 8.290 nan 0.000 0.501 238 V N 2.937 122.606 119.914 -0.408 0.000 2.415 238 V HA 0.373 4.505 4.120 0.019 0.000 0.267 238 V C 0.732 176.703 176.094 -0.205 0.000 1.042 238 V CA -0.147 61.873 62.300 -0.467 0.000 1.000 238 V CB 0.222 31.328 31.823 -1.195 0.000 1.015 238 V HN 0.747 nan 8.190 nan 0.000 0.478 239 V N 2.001 121.876 119.914 -0.064 0.000 3.126 239 V HA 0.692 4.823 4.120 0.019 0.000 0.314 239 V C 0.060 176.263 176.094 0.181 0.000 1.138 239 V CA -1.047 61.293 62.300 0.067 0.000 1.034 239 V CB 1.941 33.800 31.823 0.060 0.000 1.075 239 V HN 0.590 nan 8.190 nan 0.000 0.442 240 E N 1.284 121.609 120.200 0.209 0.000 2.428 240 E HA 0.268 4.629 4.350 0.019 0.000 0.257 240 E C -0.530 176.076 176.600 0.011 0.000 1.197 240 E CA 0.075 56.556 56.400 0.135 0.000 0.974 240 E CB 0.980 30.738 29.700 0.097 0.000 0.976 240 E HN 0.845 nan 8.360 nan 0.000 0.463 254 R N 0.439 120.795 120.500 -0.240 0.000 2.236 254 R HA 0.209 4.561 4.340 0.019 0.000 0.208 254 R C -0.004 175.861 176.300 -0.725 0.000 1.036 254 R CA 0.871 56.611 56.100 -0.601 0.000 1.001 254 R CB 0.040 29.752 30.300 -0.980 0.000 0.896 254 R HN 0.428 nan 8.270 nan 0.000 0.464 255 F N -0.854 119.097 119.950 0.001 0.000 2.556 255 F HA 0.683 5.223 4.527 0.022 0.000 0.327 255 F C 0.145 175.905 175.800 -0.065 0.000 1.059 255 F CA -1.176 56.805 58.000 -0.032 0.000 0.953 255 F CB 1.706 40.697 39.000 -0.014 0.000 1.227 255 F HN -0.195 nan 8.300 nan 0.000 0.478 256 A N 0.260 123.131 122.820 0.085 0.000 2.599 256 A HA 0.765 5.097 4.320 0.019 0.000 0.290 256 A C -1.831 175.680 177.584 -0.122 0.000 1.101 256 A CA -0.764 51.249 52.037 -0.039 0.000 0.674 256 A CB 0.969 19.941 19.000 -0.046 0.000 1.277 256 A HN 0.464 nan 8.150 nan 0.000 0.419 257 V N 0.587 120.389 119.914 -0.187 0.000 2.644 257 V HA 0.731 4.863 4.120 0.019 0.000 0.295 257 V C 0.553 176.572 176.094 -0.126 0.000 1.053 257 V CA 0.081 62.242 62.300 -0.230 0.000 0.987 257 V CB 1.543 33.097 31.823 -0.447 0.000 1.006 257 V HN 1.049 nan 8.190 nan 0.000 0.472 258 T N 2.969 117.505 114.554 -0.031 0.000 2.900 258 T HA 0.389 4.751 4.350 0.019 0.000 0.295 258 T C -0.624 174.217 174.700 0.236 0.000 1.044 258 T CA -0.735 61.403 62.100 0.064 0.000 0.995 258 T CB 1.221 70.108 68.868 0.031 0.000 1.072 258 T HN 0.835 nan 8.240 nan 0.000 0.473 259 N N 1.761 120.607 118.700 0.243 0.000 2.422 259 N HA 0.323 5.074 4.740 0.019 0.000 0.264 259 N C 0.786 176.348 175.510 0.086 0.000 1.063 259 N CA -0.354 52.819 53.050 0.206 0.000 0.959 259 N CB 0.918 39.551 38.487 0.243 0.000 1.087 259 N HN 0.653 nan 8.380 nan 0.000 0.483 260 T N 0.574 115.159 114.554 0.051 0.000 3.215 260 T HA 0.326 4.688 4.350 0.019 0.000 0.271 260 T C 1.300 176.040 174.700 0.067 0.000 1.012 260 T CA -0.132 62.030 62.100 0.103 0.000 0.899 260 T CB 0.332 69.342 68.868 0.237 0.000 1.089 260 T HN 0.444 nan 8.240 nan 0.000 0.552 261 A N 2.462 125.281 122.820 -0.001 0.000 1.902 261 A HA -0.011 4.321 4.320 0.019 0.000 0.217 261 A C 2.277 179.872 177.584 0.019 0.000 1.181 261 A CA 1.733 53.766 52.037 -0.007 0.000 0.623 261 A CB -0.679 18.302 19.000 -0.031 0.000 0.818 261 A HN 0.556 nan 8.150 nan 0.000 0.443 262 K N -0.184 120.231 120.400 0.025 0.000 2.031 262 K HA -0.301 4.030 4.320 0.019 0.000 0.228 262 K C 1.367 177.987 176.600 0.034 0.000 1.050 262 K CA 2.458 58.763 56.287 0.029 0.000 0.980 262 K CB -0.450 32.070 32.500 0.033 0.000 0.738 262 K HN 0.585 nan 8.250 nan 0.000 0.451 263 D N -0.033 120.398 120.400 0.052 0.000 2.312 263 D HA -0.093 4.559 4.640 0.019 0.000 0.211 263 D C -0.196 176.153 176.300 0.081 0.000 0.964 263 D CA 0.805 54.846 54.000 0.068 0.000 0.877 263 D CB 0.127 40.978 40.800 0.084 0.000 0.924 263 D HN 0.400 nan 8.370 nan 0.000 0.515 264 E N -0.937 119.303 120.200 0.065 0.000 2.759 264 E HA -0.239 4.123 4.350 0.019 0.000 0.280 264 E C -0.641 175.976 176.600 0.028 0.000 1.009 264 E CA 0.117 56.534 56.400 0.027 0.000 0.849 264 E CB -1.744 27.954 29.700 -0.003 0.000 1.415 264 E HN 0.441 nan 8.360 nan 0.000 0.412 265 Y N 0.106 120.382 120.300 -0.040 0.000 2.361 265 Y HA 0.481 5.044 4.550 0.021 0.000 0.332 265 Y C 0.244 176.117 175.900 -0.044 0.000 1.101 265 Y CA -0.417 57.640 58.100 -0.071 0.000 1.137 265 Y CB 1.137 39.563 38.460 -0.057 0.000 1.207 265 Y HN -0.029 nan 8.280 nan 0.000 0.463 266 V N 2.037 121.795 119.914 -0.259 0.000 3.040 266 V HA 0.696 4.827 4.120 0.019 0.000 0.312 266 V C -1.592 174.508 176.094 0.011 0.000 1.115 266 V CA -1.151 61.158 62.300 0.015 0.000 0.998 266 V CB 2.118 33.937 31.823 -0.006 0.000 1.042 266 V HN 0.652 nan 8.190 nan 0.000 0.433 267 F N 0.392 120.564 119.950 0.369 0.000 2.576 267 F HA 0.642 5.177 4.527 0.014 0.000 0.313 267 F C 0.374 176.411 175.800 0.395 0.000 1.078 267 F CA -0.825 57.442 58.000 0.445 0.000 0.921 267 F CB 2.166 41.437 39.000 0.452 0.000 1.232 267 F HN 0.494 nan 8.300 nan 0.000 0.459 268 R N 1.684 122.489 120.500 0.509 0.000 2.401 268 R HA 0.522 4.873 4.340 0.019 0.000 0.299 268 R C -0.614 175.868 176.300 0.302 0.000 1.064 268 R CA -0.258 55.916 56.100 0.123 0.000 1.000 268 R CB 0.826 31.090 30.300 -0.059 0.000 0.973 268 R HN 0.749 nan 8.270 nan 0.000 0.438 269 A N 7.619 130.579 122.820 0.233 0.000 2.310 269 A HA 0.372 4.704 4.320 0.019 0.000 0.300 269 A C -2.197 175.450 177.584 0.105 0.000 1.269 269 A CA -1.421 50.714 52.037 0.163 0.000 0.909 269 A CB 0.395 19.383 19.000 -0.020 0.000 1.144 269 A HN 0.448 nan 8.150 nan 0.000 0.540 270 P HA 0.265 nan 4.420 nan 0.000 0.285 270 P C -0.078 177.334 177.300 0.187 0.000 1.269 270 P CA -0.665 62.507 63.100 0.119 0.000 0.844 270 P CB 1.350 33.114 31.700 0.108 0.000 1.094 271 S N 1.532 117.283 115.700 0.085 0.000 2.466 271 S HA 0.088 4.570 4.470 0.019 0.000 0.286 271 S C 0.787 175.427 174.600 0.066 0.000 1.221 271 S CA -0.402 57.852 58.200 0.091 0.000 1.091 271 S CB -1.195 62.036 63.200 0.051 0.000 0.956 271 S HN 0.289 nan 8.310 nan 0.000 0.501 272 L N 4.950 126.205 121.223 0.053 0.000 2.672 272 L HA 0.245 4.597 4.340 0.019 0.000 0.236 272 L C 1.142 177.935 176.870 -0.129 0.000 1.186 272 L CA -0.211 54.596 54.840 -0.055 0.000 0.977 272 L CB -0.530 41.446 42.059 -0.138 0.000 1.203 272 L HN 0.520 nan 8.230 nan 0.000 0.448 273 R N 1.569 122.020 120.500 -0.081 0.000 2.537 273 R HA 0.080 4.432 4.340 0.019 0.000 0.280 273 R C 0.323 176.579 176.300 -0.073 0.000 1.058 273 R CA -0.186 55.858 56.100 -0.095 0.000 1.057 273 R CB 0.127 30.409 30.300 -0.031 0.000 0.973 273 R HN 0.252 nan 8.270 nan 0.000 0.438 274 N N -0.009 118.636 118.700 -0.091 0.000 2.850 274 N HA -0.176 4.576 4.740 0.019 0.000 0.249 274 N C 0.717 176.203 175.510 -0.041 0.000 1.060 274 N CA 0.906 53.919 53.050 -0.061 0.000 0.825 274 N CB -1.060 37.402 38.487 -0.043 0.000 1.132 274 N HN 0.459 nan 8.380 nan 0.000 0.564 275 V N 0.384 120.264 119.914 -0.056 0.000 2.759 275 V HA -0.046 4.086 4.120 0.019 0.000 0.256 275 V C 2.311 178.464 176.094 0.098 0.000 1.080 275 V CA 2.290 64.599 62.300 0.015 0.000 1.101 275 V CB -0.361 31.399 31.823 -0.105 0.000 0.698 275 V HN 0.497 nan 8.190 nan 0.000 0.477 276 A N 0.899 123.730 122.820 0.019 0.000 1.978 276 A HA -0.101 4.231 4.320 0.019 0.000 0.220 276 A C 1.752 179.462 177.584 0.212 0.000 1.170 276 A CA 2.052 54.143 52.037 0.091 0.000 0.636 276 A CB -0.538 18.470 19.000 0.013 0.000 0.810 276 A HN 0.929 nan 8.150 nan 0.000 0.448 277 I N -3.875 116.752 120.570 0.094 0.000 3.762 277 I HA 0.307 4.488 4.170 0.019 0.000 0.333 277 I C 0.188 176.086 176.117 -0.365 0.000 1.566 277 I CA 0.400 61.702 61.300 0.005 0.000 1.129 277 I CB 0.491 38.502 38.000 0.018 0.000 1.218 277 I HN 0.040 nan 8.210 nan 0.000 0.456 278 T N -2.625 111.701 114.554 -0.381 0.000 3.516 278 T HA 0.311 4.672 4.350 0.019 0.000 0.300 278 T C 0.082 174.365 174.700 -0.695 0.000 0.995 278 T CA -0.423 61.376 62.100 -0.502 0.000 0.982 278 T CB -0.995 67.757 68.868 -0.194 0.000 1.199 278 T HN 0.353 nan 8.240 nan 0.000 0.481 279 Y N 0.850 120.798 120.300 -0.588 0.000 2.426 279 Y HA 0.585 5.148 4.550 0.023 0.000 0.344 279 Y C -2.290 173.069 175.900 -0.901 0.000 1.256 279 Y CA -3.035 54.403 58.100 -1.103 0.000 1.451 279 Y CB -0.575 37.464 38.460 -0.702 0.000 1.342 279 Y HN -0.032 nan 8.280 nan 0.000 0.600 280 P HA 0.133 nan 4.420 nan 0.000 0.275 280 P C -1.449 175.212 177.300 -1.065 0.000 1.266 280 P CA -0.176 62.151 63.100 -1.288 0.000 0.793 280 P CB 0.612 31.334 31.700 -1.629 0.000 1.074 281 Y N -1.078 118.936 120.300 -0.476 0.000 2.419 281 Y HA 0.539 5.098 4.550 0.015 0.000 0.328 281 Y C 0.529 176.140 175.900 -0.483 0.000 1.162 281 Y CA 0.251 58.022 58.100 -0.549 0.000 1.174 281 Y CB 0.439 38.404 38.460 -0.825 0.000 1.228 281 Y HN 0.301 nan 8.280 nan 0.000 0.473 282 F N -1.345 118.598 119.950 -0.012 0.000 2.183 282 F HA -0.244 4.293 4.527 0.016 0.000 0.318 282 F C 1.518 176.899 175.800 -0.698 0.000 0.810 282 F CA -0.401 57.470 58.000 -0.215 0.000 0.912 282 F CB -0.633 38.206 39.000 -0.268 0.000 4.135 282 F HN 0.791 nan 8.300 nan 0.000 0.137 283 H N -0.380 118.372 119.070 -0.530 0.000 2.423 283 H HA 0.014 4.580 4.556 0.017 0.000 0.297 283 H C 1.497 176.404 175.328 -0.701 0.000 1.075 283 H CA 1.903 57.259 56.048 -1.154 0.000 1.342 283 H CB -0.265 29.260 29.762 -0.395 0.000 1.395 283 H HN 0.496 nan 8.280 nan 0.000 0.530 284 S N -0.774 114.435 115.700 -0.819 0.000 2.524 284 S HA 0.285 4.766 4.470 0.019 0.000 0.215 284 S C 1.540 175.931 174.600 -0.348 0.000 0.986 284 S CA 0.169 58.090 58.200 -0.465 0.000 0.911 284 S CB 0.127 63.042 63.200 -0.476 0.000 0.805 284 S HN 0.789 nan 8.310 nan 0.000 0.501 285 G N 1.629 110.196 108.800 -0.389 0.000 2.295 285 G HA2 -0.257 3.714 3.960 0.019 0.000 0.287 285 G HA3 -0.257 3.714 3.960 0.019 0.000 0.287 285 G C 0.532 175.212 174.900 -0.366 0.000 1.055 285 G CA 0.329 45.198 45.100 -0.384 0.000 0.922 285 G HN 1.368 nan 8.290 nan 0.000 0.503 286 V N -3.597 116.103 119.914 -0.357 0.000 3.608 286 V HA 0.530 4.661 4.120 0.019 0.000 0.269 286 V C 0.944 176.794 176.094 -0.407 0.000 1.245 286 V CA 0.461 62.532 62.300 -0.380 0.000 1.138 286 V CB 0.735 32.169 31.823 -0.648 0.000 0.841 286 V HN 0.489 nan 8.190 nan 0.000 0.451 287 V N 0.444 120.181 119.914 -0.295 0.000 2.443 287 V HA 0.383 4.515 4.120 0.019 0.000 0.293 287 V C -0.012 176.094 176.094 0.020 0.000 1.021 287 V CA -0.435 61.844 62.300 -0.035 0.000 0.848 287 V CB 1.462 33.325 31.823 0.067 0.000 0.998 287 V HN 0.515 nan 8.190 nan 0.000 0.424 288 W N 2.172 123.505 121.300 0.056 0.000 2.863 288 W HA 0.190 4.865 4.660 0.026 0.000 0.258 288 W C 1.505 178.095 176.519 0.119 0.000 1.298 288 W CA 0.166 57.526 57.345 0.026 0.000 1.451 288 W CB 0.377 29.826 29.460 -0.020 0.000 1.107 288 W HN 0.513 nan 8.180 nan 0.000 0.641 289 S N 1.200 117.106 115.700 0.344 0.000 2.457 289 S HA 0.161 4.643 4.470 0.019 0.000 0.289 289 S C 0.703 175.425 174.600 0.203 0.000 1.163 289 S CA -0.696 57.654 58.200 0.251 0.000 1.078 289 S CB 0.823 64.124 63.200 0.168 0.000 0.987 289 S HN 0.145 nan 8.310 nan 0.000 0.482 290 L N 5.583 126.901 121.223 0.158 0.000 2.450 290 L HA 0.102 4.454 4.340 0.019 0.000 0.224 290 L C 2.066 178.853 176.870 -0.139 0.000 1.149 290 L CA 1.639 56.366 54.840 -0.187 0.000 0.816 290 L CB -0.361 41.631 42.059 -0.111 0.000 0.932 290 L HN 0.724 nan 8.230 nan 0.000 0.449 291 K N -0.467 119.921 120.400 -0.021 0.000 2.121 291 K HA -0.147 4.184 4.320 0.019 0.000 0.203 291 K C 1.980 178.596 176.600 0.026 0.000 1.041 291 K CA 1.042 57.328 56.287 -0.001 0.000 0.969 291 K CB 0.045 32.558 32.500 0.022 0.000 0.799 291 K HN 0.398 nan 8.250 nan 0.000 0.456 292 E N 0.599 120.841 120.200 0.071 0.000 2.049 292 E HA -0.228 4.134 4.350 0.019 0.000 0.198 292 E C 1.707 178.384 176.600 0.128 0.000 1.007 292 E CA 1.812 58.284 56.400 0.120 0.000 0.809 292 E CB -0.203 29.606 29.700 0.182 0.000 0.749 292 E HN 0.377 nan 8.360 nan 0.000 0.450 293 A N 0.192 123.061 122.820 0.081 0.000 1.978 293 A HA -0.148 4.184 4.320 0.019 0.000 0.220 293 A C 2.421 180.045 177.584 0.066 0.000 1.170 293 A CA 1.535 53.618 52.037 0.077 0.000 0.636 293 A CB -0.579 18.210 19.000 -0.353 0.000 0.810 293 A HN 0.257 nan 8.150 nan 0.000 0.448 294 V N -0.452 119.445 119.914 -0.028 0.000 2.427 294 V HA -0.206 3.926 4.120 0.019 0.000 0.248 294 V C 2.977 179.107 176.094 0.061 0.000 1.051 294 V CA 1.798 64.102 62.300 0.007 0.000 1.048 294 V CB -0.979 30.832 31.823 -0.019 0.000 0.666 294 V HN 0.614 nan 8.190 nan 0.000 0.456 295 A N -0.168 122.691 122.820 0.065 0.000 1.968 295 A HA -0.097 4.235 4.320 0.019 0.000 0.217 295 A C 2.279 179.908 177.584 0.074 0.000 1.169 295 A CA 1.613 53.688 52.037 0.064 0.000 0.638 295 A CB -0.468 18.568 19.000 0.061 0.000 0.812 295 A HN 0.368 nan 8.150 nan 0.000 0.446 296 V N -0.992 118.995 119.914 0.121 0.000 2.626 296 V HA -0.177 3.955 4.120 0.019 0.000 0.252 296 V C 2.326 178.451 176.094 0.051 0.000 1.067 296 V CA 2.102 64.463 62.300 0.102 0.000 1.081 296 V CB -0.628 31.299 31.823 0.174 0.000 0.686 296 V HN 0.661 nan 8.190 nan 0.000 0.468 297 M N 0.452 120.129 119.600 0.128 0.000 2.371 297 M HA 0.351 4.842 4.480 0.019 0.000 0.246 297 M C 1.171 177.571 176.300 0.167 0.000 1.103 297 M CA 0.152 55.560 55.300 0.180 0.000 1.010 297 M CB 0.452 33.223 32.600 0.285 0.000 1.457 297 M HN 0.277 nan 8.290 nan 0.000 0.486 298 G N 0.502 109.350 108.800 0.080 0.000 2.977 298 G HA2 0.344 4.315 3.960 0.019 0.000 0.306 298 G HA3 0.344 4.315 3.960 0.019 0.000 0.306 298 G C -0.790 174.099 174.900 -0.018 0.000 0.885 298 G CA -0.272 44.859 45.100 0.053 0.000 1.649 298 G HN 0.271 nan 8.290 nan 0.000 0.514 299 S N 0.818 116.462 115.700 -0.094 0.000 2.537 299 S HA 0.605 5.087 4.470 0.019 0.000 0.301 299 S C 1.593 176.054 174.600 -0.232 0.000 1.092 299 S CA 0.122 58.172 58.200 -0.249 0.000 1.048 299 S CB 1.461 64.326 63.200 -0.557 0.000 1.053 299 S HN 0.778 nan 8.310 nan 0.000 0.501 300 A N 3.735 126.447 122.820 -0.180 0.000 1.896 300 A HA -0.212 4.120 4.320 0.019 0.000 0.220 300 A C 2.086 179.574 177.584 -0.161 0.000 1.206 300 A CA 1.993 53.953 52.037 -0.128 0.000 0.647 300 A CB -0.984 17.958 19.000 -0.097 0.000 0.828 300 A HN 0.884 nan 8.150 nan 0.000 0.455 301 Q N -1.317 118.307 119.800 -0.294 0.000 2.133 301 Q HA -0.209 4.142 4.340 0.019 0.000 0.208 301 Q C 1.575 177.416 176.000 -0.264 0.000 0.991 301 Q CA 1.606 57.205 55.803 -0.340 0.000 0.867 301 Q CB -0.488 27.871 28.738 -0.631 0.000 0.911 301 Q HN 0.776 nan 8.270 nan 0.000 0.417 302 F N -0.616 119.189 119.950 -0.242 0.000 2.765 302 F HA 0.307 4.849 4.527 0.024 0.000 0.302 302 F C 1.326 177.056 175.800 -0.117 0.000 1.111 302 F CA 0.063 57.928 58.000 -0.224 0.000 1.359 302 F CB -0.340 38.504 39.000 -0.259 0.000 1.097 302 F HN 0.111 nan 8.300 nan 0.000 0.577 303 G N 1.798 110.622 108.800 0.040 0.000 2.324 303 G HA2 -0.273 3.699 3.960 0.019 0.000 0.292 303 G HA3 -0.273 3.699 3.960 0.019 0.000 0.292 303 G C -0.202 174.712 174.900 0.023 0.000 1.079 303 G CA 0.104 45.218 45.100 0.023 0.000 1.026 303 G HN 0.359 nan 8.290 nan 0.000 0.506 304 I N -1.384 119.194 120.570 0.014 0.000 2.730 304 I HA 0.682 4.863 4.170 0.019 0.000 0.298 304 I C -0.089 176.026 176.117 -0.002 0.000 1.089 304 I CA -1.188 60.123 61.300 0.017 0.000 1.041 304 I CB 2.608 40.641 38.000 0.055 0.000 1.235 304 I HN 0.077 nan 8.210 nan 0.000 0.423 305 K N 4.843 125.244 120.400 0.001 0.000 2.427 305 K HA 0.766 5.098 4.320 0.019 0.000 0.252 305 K C -1.923 174.680 176.600 0.004 0.000 0.931 305 K CA -0.398 55.888 56.287 -0.002 0.000 0.793 305 K CB 2.135 34.633 32.500 -0.004 0.000 1.211 305 K HN 0.530 nan 8.250 nan 0.000 0.426 306 L N 2.644 123.871 121.223 0.006 0.000 2.408 306 L HA 0.492 4.844 4.340 0.019 0.000 0.268 306 L C -0.370 176.506 176.870 0.010 0.000 0.986 306 L CA -0.818 54.029 54.840 0.012 0.000 0.820 306 L CB 2.285 44.356 42.059 0.020 0.000 1.303 306 L HN 0.795 nan 8.230 nan 0.000 0.411 307 S N -0.701 115.005 115.700 0.010 0.000 2.672 307 S HA 0.200 4.681 4.470 0.019 0.000 0.276 307 S C 0.476 175.083 174.600 0.013 0.000 1.207 307 S CA -0.614 57.591 58.200 0.010 0.000 1.002 307 S CB 1.954 65.159 63.200 0.008 0.000 0.998 307 S HN 0.741 nan 8.310 nan 0.000 0.542 308 D N 0.909 121.317 120.400 0.012 0.000 2.127 308 D HA -0.202 4.449 4.640 0.019 0.000 0.190 308 D C 1.121 177.429 176.300 0.014 0.000 1.000 308 D CA 2.112 56.121 54.000 0.014 0.000 0.839 308 D CB -0.352 40.456 40.800 0.013 0.000 0.955 308 D HN 0.654 nan 8.370 nan 0.000 0.446 309 D N -0.313 120.094 120.400 0.012 0.000 2.182 309 D HA -0.129 4.523 4.640 0.019 0.000 0.201 309 D C 1.995 178.303 176.300 0.013 0.000 0.986 309 D CA 0.795 54.801 54.000 0.011 0.000 0.847 309 D CB -0.156 40.649 40.800 0.009 0.000 0.942 309 D HN 0.488 nan 8.370 nan 0.000 0.467 310 E N -0.149 120.060 120.200 0.014 0.000 2.028 310 E HA -0.069 4.293 4.350 0.019 0.000 0.190 310 E C 2.175 178.790 176.600 0.025 0.000 0.984 310 E CA 0.951 57.362 56.400 0.018 0.000 0.800 310 E CB 0.051 29.760 29.700 0.015 0.000 0.758 310 E HN 0.093 nan 8.360 nan 0.000 0.448 311 S N 1.046 116.760 115.700 0.025 0.000 2.368 311 S HA -0.185 4.297 4.470 0.019 0.000 0.225 311 S C 1.859 176.472 174.600 0.022 0.000 1.030 311 S CA 0.875 59.092 58.200 0.028 0.000 0.999 311 S CB -0.194 63.022 63.200 0.028 0.000 0.844 311 S HN 0.243 nan 8.310 nan 0.000 0.459 312 E N 1.239 121.449 120.200 0.018 0.000 2.110 312 E HA -0.116 4.246 4.350 0.019 0.000 0.193 312 E C 2.099 178.707 176.600 0.014 0.000 0.988 312 E CA 1.062 57.470 56.400 0.013 0.000 0.804 312 E CB -0.164 29.543 29.700 0.012 0.000 0.745 312 E HN 0.492 nan 8.360 nan 0.000 0.458 313 A N 0.566 123.398 122.820 0.019 0.000 2.016 313 A HA -0.039 4.292 4.320 0.019 0.000 0.217 313 A C 2.136 179.747 177.584 0.046 0.000 1.162 313 A CA 0.438 52.489 52.037 0.023 0.000 0.662 313 A CB -0.304 18.706 19.000 0.017 0.000 0.812 313 A HN 0.212 nan 8.150 nan 0.000 0.450 314 I N -0.271 120.334 120.570 0.058 0.000 2.202 314 I HA -0.253 3.929 4.170 0.019 0.000 0.242 314 I C 2.978 179.137 176.117 0.070 0.000 1.091 314 I CA 0.963 62.330 61.300 0.111 0.000 1.368 314 I CB -0.257 37.824 38.000 0.135 0.000 1.058 314 I HN 0.348 nan 8.210 nan 0.000 0.410 315 A N 0.820 123.642 122.820 0.003 0.000 1.892 315 A HA -0.302 4.030 4.320 0.019 0.000 0.218 315 A C 2.542 180.087 177.584 -0.066 0.000 1.188 315 A CA 2.237 54.239 52.037 -0.059 0.000 0.631 315 A CB -1.086 17.885 19.000 -0.048 0.000 0.822 315 A HN 0.461 nan 8.150 nan 0.000 0.447 316 A N -1.062 121.747 122.820 -0.020 0.000 1.903 316 A HA -0.152 4.180 4.320 0.019 0.000 0.219 316 A C 2.078 179.643 177.584 -0.031 0.000 1.191 316 A CA 2.022 54.049 52.037 -0.017 0.000 0.638 316 A CB -0.798 18.207 19.000 0.009 0.000 0.823 316 A HN 0.906 nan 8.150 nan 0.000 0.451 317 F N 0.549 120.398 119.950 -0.170 0.000 2.084 317 F HA -0.062 4.475 4.527 0.017 0.000 0.296 317 F C 1.807 177.403 175.800 -0.340 0.000 1.111 317 F CA 1.563 59.402 58.000 -0.269 0.000 1.224 317 F CB -0.561 38.247 39.000 -0.319 0.000 0.991 317 F HN 0.121 nan 8.300 nan 0.000 0.471 318 L N 0.304 121.137 121.223 -0.650 0.000 2.353 318 L HA -0.129 4.223 4.340 0.019 0.000 0.220 318 L C 2.637 179.195 176.870 -0.520 0.000 1.133 318 L CA 0.977 55.359 54.840 -0.763 0.000 0.798 318 L CB -1.504 40.292 42.059 -0.438 0.000 0.922 318 L HN 0.408 nan 8.230 nan 0.000 0.445 319 G N -0.388 108.204 108.800 -0.348 0.000 2.443 319 G HA2 -0.237 3.734 3.960 0.019 0.000 0.219 319 G HA3 -0.237 3.734 3.960 0.019 0.000 0.219 319 G C 1.619 176.381 174.900 -0.230 0.000 1.131 319 G CA 0.880 45.851 45.100 -0.216 0.000 0.775 319 G HN 0.517 nan 8.290 nan 0.000 0.547 320 S N -0.177 115.320 115.700 -0.339 0.000 2.631 320 S HA 0.275 4.757 4.470 0.019 0.000 0.217 320 S C 1.699 176.144 174.600 -0.258 0.000 0.958 320 S CA -0.236 57.824 58.200 -0.234 0.000 0.920 320 S CB -0.058 63.042 63.200 -0.166 0.000 0.776 320 S HN 0.240 nan 8.310 nan 0.000 0.517 321 L N 1.608 122.601 121.223 -0.383 0.000 2.591 321 L HA 0.171 4.522 4.340 0.019 0.000 0.228 321 L C 0.050 176.822 176.870 -0.163 0.000 1.133 321 L CA 0.130 54.770 54.840 -0.332 0.000 0.880 321 L CB -0.390 41.379 42.059 -0.483 0.000 1.033 321 L HN 0.278 nan 8.230 nan 0.000 0.450 322 T N 0.431 114.912 114.554 -0.122 0.000 2.728 322 T HA 0.484 4.846 4.350 0.019 0.000 0.296 322 T C 0.529 175.209 174.700 -0.033 0.000 0.940 322 T CA -0.376 61.684 62.100 -0.067 0.000 1.013 322 T CB 1.689 70.525 68.868 -0.053 0.000 0.912 322 T HN 0.277 nan 8.240 nan 0.000 0.484 323 G N 1.689 110.477 108.800 -0.019 0.000 2.601 323 G HA2 0.468 4.440 3.960 0.019 0.000 0.317 323 G HA3 0.468 4.440 3.960 0.019 0.000 0.317 323 G C -0.546 174.355 174.900 0.002 0.000 1.246 323 G CA -1.013 44.085 45.100 -0.003 0.000 1.012 323 G HN 0.571 nan 8.290 nan 0.000 0.494 324 K N 1.560 121.964 120.400 0.007 0.000 2.361 324 K HA 0.022 4.353 4.320 0.019 0.000 0.283 324 K C 0.033 176.637 176.600 0.008 0.000 1.078 324 K CA 0.099 56.391 56.287 0.009 0.000 1.041 324 K CB 0.365 32.872 32.500 0.010 0.000 0.932 324 K HN 0.329 nan 8.250 nan 0.000 0.462 325 Q N 2.991 122.798 119.800 0.012 0.000 2.337 325 Q HA 0.122 4.473 4.340 0.019 0.000 0.270 325 Q C -2.119 173.893 176.000 0.020 0.000 1.002 325 Q CA -1.744 54.068 55.803 0.015 0.000 0.888 325 Q CB -0.102 28.651 28.738 0.025 0.000 1.222 325 Q HN 0.368 nan 8.270 nan 0.000 0.400 326 P HA 0.081 nan 4.420 nan 0.000 0.268 326 P C -0.581 176.747 177.300 0.048 0.000 1.204 326 P CA 0.042 63.154 63.100 0.020 0.000 0.768 326 P CB 0.560 32.261 31.700 0.002 0.000 0.842 327 K N 2.023 122.449 120.400 0.044 0.000 2.267 327 K HA 0.423 4.755 4.320 0.019 0.000 0.282 327 K C -0.916 175.725 176.600 0.069 0.000 1.078 327 K CA -0.497 55.821 56.287 0.052 0.000 0.903 327 K CB 0.747 33.269 32.500 0.037 0.000 1.111 327 K HN 0.205 nan 8.250 nan 0.000 0.475 328 V N 3.838 123.805 119.914 0.089 0.000 2.569 328 V HA 0.114 4.245 4.120 0.019 0.000 0.301 328 V C -0.304 175.821 176.094 0.051 0.000 1.044 328 V CA -1.025 61.340 62.300 0.108 0.000 0.874 328 V CB 2.205 34.156 31.823 0.214 0.000 1.002 328 V HN 0.424 nan 8.190 nan 0.000 0.424 329 V N 5.341 125.260 119.914 0.009 0.000 2.479 329 V HA 0.091 4.223 4.120 0.019 0.000 0.281 329 V C 0.005 176.023 176.094 -0.127 0.000 1.031 329 V CA -0.138 62.147 62.300 -0.025 0.000 1.038 329 V CB 0.130 31.937 31.823 -0.026 0.000 0.981 329 V HN 0.751 nan 8.190 nan 0.000 0.478 330 Y N 8.711 128.866 120.300 -0.242 0.000 2.717 330 Y HA 0.136 4.699 4.550 0.021 0.000 0.330 330 Y C -1.320 174.385 175.900 -0.326 0.000 1.217 330 Y CA -1.174 56.674 58.100 -0.420 0.000 1.506 330 Y CB 0.630 38.919 38.460 -0.285 0.000 1.268 330 Y HN 0.507 nan 8.280 nan 0.000 0.561 331 P HA 0.212 nan 4.420 nan 0.000 0.276 331 P C -1.025 176.254 177.300 -0.035 0.000 1.244 331 P CA -0.068 62.902 63.100 -0.216 0.000 0.801 331 P CB 1.410 32.951 31.700 -0.266 0.000 1.006 332 I N 2.092 122.646 120.570 -0.027 0.000 2.339 332 I HA 0.326 4.507 4.170 0.019 0.000 0.290 332 I C 0.614 176.706 176.117 -0.041 0.000 0.994 332 I CA -0.476 60.823 61.300 -0.002 0.000 1.191 332 I CB 0.957 38.950 38.000 -0.011 0.000 1.343 332 I HN 0.119 nan 8.210 nan 0.000 0.458 333 M N 7.731 127.316 119.600 -0.026 0.000 2.336 333 M HA 0.450 4.941 4.480 0.019 0.000 0.342 333 M C -2.290 173.926 176.300 -0.140 0.000 1.128 333 M CA -1.747 53.504 55.300 -0.082 0.000 1.016 333 M CB 1.422 34.039 32.600 0.029 0.000 1.665 333 M HN 0.282 nan 8.290 nan 0.000 0.445 334 P HA 0.220 nan 4.420 nan 0.000 0.271 334 P C -0.749 176.481 177.300 -0.117 0.000 1.218 334 P CA -0.403 62.554 63.100 -0.238 0.000 0.780 334 P CB 0.359 31.830 31.700 -0.382 0.000 0.901 335 A N 2.959 125.743 122.820 -0.059 0.000 2.587 335 A HA 0.119 4.451 4.320 0.019 0.000 0.233 335 A C 0.861 178.454 177.584 0.015 0.000 1.049 335 A CA 0.298 52.328 52.037 -0.010 0.000 0.754 335 A CB -0.674 18.322 19.000 -0.006 0.000 0.977 335 A HN 0.573 nan 8.150 nan 0.000 0.509 336 S N -0.095 115.634 115.700 0.049 0.000 2.606 336 S HA 0.556 5.037 4.470 0.019 0.000 0.257 336 S C 0.794 175.428 174.600 0.056 0.000 1.327 336 S CA 0.358 58.604 58.200 0.076 0.000 0.984 336 S CB 0.651 63.918 63.200 0.111 0.000 0.941 336 S HN 1.336 nan 8.310 nan 0.000 0.576 337 T N -2.225 112.366 114.554 0.062 0.000 2.787 337 T HA 0.365 4.726 4.350 0.019 0.000 0.297 337 T C 0.273 175.000 174.700 0.046 0.000 1.221 337 T CA -0.777 61.351 62.100 0.046 0.000 1.006 337 T CB 0.727 69.620 68.868 0.042 0.000 1.328 337 T HN 0.279 nan 8.240 nan 0.000 0.509 338 D N 0.821 121.242 120.400 0.035 0.000 2.248 338 D HA -0.253 4.398 4.640 0.019 0.000 0.189 338 D C 2.250 178.571 176.300 0.036 0.000 1.011 338 D CA 2.493 56.512 54.000 0.031 0.000 0.868 338 D CB -0.701 40.114 40.800 0.025 0.000 0.931 338 D HN 0.799 nan 8.370 nan 0.000 0.449 339 A N 0.043 122.887 122.820 0.040 0.000 1.930 339 A HA -0.071 4.260 4.320 0.019 0.000 0.217 339 A C 1.341 178.959 177.584 0.056 0.000 1.175 339 A CA 1.131 53.194 52.037 0.043 0.000 0.627 339 A CB -0.643 18.382 19.000 0.041 0.000 0.815 339 A HN 0.226 nan 8.150 nan 0.000 0.443 340 T N 3.176 117.774 114.554 0.073 0.000 2.822 340 T HA 0.312 4.673 4.350 0.019 0.000 0.288 340 T C -2.209 172.553 174.700 0.103 0.000 0.991 340 T CA -0.410 61.753 62.100 0.105 0.000 1.176 340 T CB 0.366 69.311 68.868 0.129 0.000 0.951 340 T HN 0.252 nan 8.240 nan 0.000 0.526 341 P HA 0.218 nan 4.420 nan 0.000 0.272 341 P C 0.131 177.452 177.300 0.036 0.000 1.240 341 P CA -0.592 62.556 63.100 0.080 0.000 0.791 341 P CB 0.619 32.378 31.700 0.098 0.000 0.978 342 R N 1.069 121.545 120.500 -0.040 0.000 2.500 342 R HA 0.425 4.776 4.340 0.019 0.000 0.277 342 R C -2.227 173.913 176.300 -0.266 0.000 1.026 342 R CA -1.876 54.132 56.100 -0.153 0.000 1.058 342 R CB -0.667 29.585 30.300 -0.079 0.000 1.078 342 R HN 0.375 nan 8.270 nan 0.000 0.509 343 P HA 0.033 nan 4.420 nan 0.000 0.265 343 P C -0.642 176.603 177.300 -0.091 0.000 1.187 343 P CA 0.323 63.205 63.100 -0.364 0.000 0.766 343 P CB 0.465 32.001 31.700 -0.274 0.000 0.820 344 R N 2.876 123.390 120.500 0.023 0.000 2.312 344 R HA 0.387 4.738 4.340 0.019 0.000 0.310 344 R C -0.114 176.280 176.300 0.156 0.000 1.064 344 R CA -0.641 55.506 56.100 0.079 0.000 0.983 344 R CB 0.457 30.812 30.300 0.091 0.000 1.139 344 R HN 0.412 nan 8.270 nan 0.000 0.536 345 L N 0.000 121.275 121.223 0.086 0.000 2.949 345 L HA 0.000 4.352 4.340 0.019 0.000 0.249 345 L CA 0.000 54.868 54.840 0.046 0.000 0.813 345 L CB 0.000 42.059 42.059 0.001 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502