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 3pay_1_C DATA FIRST_RESID 20 DATA SEQUENCE ScDSIXXDLP RcELWLEFVF DYNXEYADAF NPQVKSVDVL VFDSDDKLLF DATA SEQUENCE TKSVKVAALV GGNRXSLTDE LDFGSYKVLT VGSLSDRFRL SDNAGNKLVP DATA SEQUENCE GTTTLQQVIV SLKRETGGVN FEFQHLYFGE VVEVDHLPSN TNHKIYPVNL DATA SEQUENCE IRDTNRFNLA LXGYEENKVD GTQYTFEIQA PENAVYSWEN EPTGQGPITY DATA SEQUENCE VPYYTGPGXI SDVVXSARLN TXRLLNRSGW DYKFIIRDAN TEAEVWSYNL DATA SEQUENCE XTLLSIARPV SRYDGTELPF QEYLDRQSEW NLVFTVVEXX GGGFLQIGIV DATA SEQUENCE VGTWIHWLHG XE 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.475 174.600 -0.209 0.000 1.055 20 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 20 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 21 c N 0.887 119.340 118.600 -0.244 0.000 3.170 21 c HA 0.912 5.483 4.570 0.002 0.000 0.319 21 c C -1.942 172.074 174.090 -0.125 0.000 1.260 21 c CA -0.504 55.669 56.329 -0.260 0.000 1.374 21 c CB 0.931 43.105 42.510 -0.560 0.000 1.739 21 c HN 0.412 nan 8.230 nan 0.000 0.479 22 D N 1.438 121.799 120.400 -0.065 0.000 2.452 22 D HA 0.486 5.127 4.640 0.002 0.000 0.226 22 D C -0.370 175.923 176.300 -0.012 0.000 1.366 22 D CA 0.073 54.041 54.000 -0.054 0.000 0.986 22 D CB 2.104 42.875 40.800 -0.048 0.000 1.420 22 D HN 0.804 nan 8.370 nan 0.000 0.583 23 S N 1.105 116.797 115.700 -0.013 0.000 2.624 23 S HA 0.800 5.271 4.470 0.002 0.000 0.263 23 S C 1.171 175.798 174.600 0.043 0.000 1.287 23 S CA 0.014 58.256 58.200 0.070 0.000 0.990 23 S CB 0.660 63.965 63.200 0.175 0.000 0.950 23 S HN 1.056 nan 8.310 nan 0.000 0.561 28 L N 1.893 123.126 121.223 0.018 0.000 2.370 28 L HA 0.697 5.039 4.340 0.002 0.000 0.266 28 L C -2.150 174.751 176.870 0.051 0.000 1.002 28 L CA -1.856 52.999 54.840 0.025 0.000 0.818 28 L CB 2.018 44.074 42.059 -0.005 0.000 1.325 28 L HN -0.028 nan 8.230 nan 0.000 0.418 29 P HA 0.153 nan 4.420 nan 0.000 0.276 29 P C -0.770 176.627 177.300 0.161 0.000 1.252 29 P CA -0.674 62.512 63.100 0.144 0.000 0.802 29 P CB 0.624 32.454 31.700 0.217 0.000 1.035 30 R N -0.258 120.350 120.500 0.180 0.000 2.623 30 R HA 0.170 4.512 4.340 0.002 0.000 0.271 30 R C -0.220 176.261 176.300 0.300 0.000 1.043 30 R CA -0.371 55.848 56.100 0.198 0.000 1.083 30 R CB -1.855 28.556 30.300 0.185 0.000 0.974 30 R HN 0.564 nan 8.270 nan 0.000 0.436 31 c N 3.205 121.964 118.600 0.266 0.000 2.651 31 c HA 0.218 4.790 4.570 0.002 0.000 0.410 31 c C 0.682 175.064 174.090 0.487 0.000 1.372 31 c CA -0.169 56.352 56.329 0.319 0.000 1.707 31 c CB -1.355 41.292 42.510 0.228 0.000 2.501 31 c HN 0.845 nan 8.230 nan 0.000 0.598 32 E N 1.573 122.147 120.200 0.622 0.000 2.231 32 E HA 0.498 4.849 4.350 0.002 0.000 0.277 32 E C -0.786 176.014 176.600 0.333 0.000 0.999 32 E CA -0.598 56.042 56.400 0.399 0.000 0.827 32 E CB 1.473 31.444 29.700 0.453 0.000 1.101 32 E HN 0.471 nan 8.360 nan 0.000 0.393 33 L N 4.060 125.289 121.223 0.009 0.000 2.342 33 L HA 0.467 4.808 4.340 0.002 0.000 0.276 33 L C -1.955 174.819 176.870 -0.160 0.000 0.997 33 L CA -0.200 54.638 54.840 -0.005 0.000 0.838 33 L CB 0.400 42.312 42.059 -0.246 0.000 1.224 33 L HN 0.498 nan 8.230 nan 0.000 0.416 34 W N 4.841 126.163 121.300 0.036 0.000 2.799 34 W HA 0.725 5.386 4.660 0.000 0.000 0.349 34 W C -1.162 175.342 176.519 -0.024 0.000 1.100 34 W CA -0.584 56.752 57.345 -0.015 0.000 1.174 34 W CB 1.685 31.118 29.460 -0.044 0.000 1.427 34 W HN 0.219 nan 8.180 nan 0.000 0.547 35 L N 1.770 123.069 121.223 0.128 0.000 2.341 35 L HA 0.473 4.815 4.340 0.002 0.000 0.278 35 L C -0.336 176.297 176.870 -0.396 0.000 1.005 35 L CA -0.893 53.823 54.840 -0.206 0.000 0.818 35 L CB 1.799 43.590 42.059 -0.448 0.000 1.259 35 L HN 0.425 nan 8.230 nan 0.000 0.418 36 E N 3.057 122.999 120.200 -0.430 0.000 2.155 36 E HA 0.399 4.751 4.350 0.002 0.000 0.264 36 E C -1.449 174.821 176.600 -0.551 0.000 0.886 36 E CA -0.715 55.441 56.400 -0.407 0.000 0.752 36 E CB 0.989 30.566 29.700 -0.205 0.000 1.133 36 E HN 0.302 nan 8.360 nan 0.000 0.414 37 F N 3.462 123.190 119.950 -0.371 0.000 2.420 37 F HA 0.299 4.828 4.527 0.003 0.000 0.352 37 F C 0.002 175.441 175.800 -0.601 0.000 1.108 37 F CA -0.530 57.130 58.000 -0.568 0.000 1.162 37 F CB 1.055 39.450 39.000 -1.009 0.000 1.118 37 F HN 0.108 nan 8.300 nan 0.000 0.510 38 V N 4.380 124.264 119.914 -0.052 0.000 2.656 38 V HA 0.395 4.516 4.120 0.002 0.000 0.307 38 V C -1.123 175.143 176.094 0.287 0.000 1.051 38 V CA -0.900 61.443 62.300 0.072 0.000 0.893 38 V CB 2.173 34.011 31.823 0.024 0.000 0.999 38 V HN 0.536 nan 8.190 nan 0.000 0.426 39 F N 4.995 125.055 119.950 0.184 0.000 2.686 39 F HA 0.512 5.040 4.527 0.002 0.000 0.365 39 F C 0.180 176.049 175.800 0.116 0.000 1.196 39 F CA -1.249 56.852 58.000 0.169 0.000 1.198 39 F CB 0.936 40.014 39.000 0.129 0.000 1.454 39 F HN 0.628 nan 8.300 nan 0.000 0.539 40 D N 1.380 121.571 120.400 -0.347 0.000 2.469 40 D HA 0.037 4.678 4.640 0.002 0.000 0.213 40 D C 0.059 176.152 176.300 -0.344 0.000 1.135 40 D CA 0.098 53.900 54.000 -0.330 0.000 0.834 40 D CB -0.659 40.079 40.800 -0.103 0.000 1.009 40 D HN 0.359 nan 8.370 nan 0.000 0.507 41 Y N 2.576 122.532 120.300 -0.574 0.000 2.830 41 Y HA 0.265 4.816 4.550 0.002 0.000 0.371 41 Y C -0.385 175.236 175.900 -0.464 0.000 1.246 41 Y CA -0.866 57.018 58.100 -0.359 0.000 1.890 41 Y CB -0.929 37.467 38.460 -0.107 0.000 1.995 41 Y HN 0.051 nan 8.280 nan 0.000 0.430 45 Y N -0.904 119.289 120.300 -0.178 0.000 3.721 45 Y HA -0.187 4.364 4.550 0.002 0.000 0.218 45 Y C 0.138 175.927 175.900 -0.184 0.000 1.188 45 Y CA 0.772 58.773 58.100 -0.165 0.000 1.607 45 Y CB -1.738 36.653 38.460 -0.114 0.000 1.496 45 Y HN 0.200 nan 8.280 nan 0.000 0.626 46 A N -0.532 122.213 122.820 -0.126 0.000 2.515 46 A HA 0.581 4.902 4.320 0.002 0.000 0.298 46 A C -0.923 176.585 177.584 -0.128 0.000 1.059 46 A CA -0.691 51.278 52.037 -0.113 0.000 0.698 46 A CB 1.107 20.035 19.000 -0.119 0.000 1.289 46 A HN 0.090 nan 8.150 nan 0.000 0.404 47 D N 1.204 121.560 120.400 -0.072 0.000 2.417 47 D HA 0.434 5.076 4.640 0.002 0.000 0.250 47 D C 0.594 176.905 176.300 0.020 0.000 1.166 47 D CA 1.239 55.222 54.000 -0.027 0.000 0.881 47 D CB 0.936 41.749 40.800 0.022 0.000 1.164 47 D HN 0.697 nan 8.370 nan 0.000 0.467 48 A N 3.939 126.809 122.820 0.082 0.000 2.594 48 A HA 0.115 4.436 4.320 0.002 0.000 0.292 48 A C 1.162 178.886 177.584 0.233 0.000 1.026 48 A CA -0.553 51.571 52.037 0.146 0.000 0.983 48 A CB -0.686 18.399 19.000 0.142 0.000 1.233 48 A HN 0.598 nan 8.150 nan 0.000 0.519 49 F N 1.436 121.463 119.950 0.129 0.000 2.115 49 F HA -0.135 4.394 4.527 0.003 0.000 0.300 49 F C 0.944 176.734 175.800 -0.017 0.000 1.092 49 F CA 1.853 59.888 58.000 0.057 0.000 1.245 49 F CB 0.146 39.194 39.000 0.080 0.000 0.995 49 F HN 0.381 nan 8.300 nan 0.000 0.481 50 N N 0.725 119.460 118.700 0.058 0.000 2.425 50 N HA 0.183 4.924 4.740 0.002 0.000 0.268 50 N C -2.351 173.149 175.510 -0.017 0.000 0.991 50 N CA -1.358 51.673 53.050 -0.032 0.000 0.931 50 N CB 1.492 40.015 38.487 0.060 0.000 1.130 50 N HN 0.012 nan 8.380 nan 0.000 0.493 51 P HA 0.212 nan 4.420 nan 0.000 0.290 51 P C 0.495 177.705 177.300 -0.150 0.000 1.519 51 P CA -0.067 62.971 63.100 -0.104 0.000 1.189 51 P CB 0.974 32.643 31.700 -0.052 0.000 1.569 52 Q N 0.083 119.781 119.800 -0.171 0.000 2.046 52 Q HA 0.023 4.365 4.340 0.002 0.000 0.200 52 Q C 0.727 176.491 176.000 -0.393 0.000 0.975 52 Q CA 1.141 56.831 55.803 -0.188 0.000 0.836 52 Q CB -0.538 28.118 28.738 -0.137 0.000 0.896 52 Q HN 0.164 nan 8.270 nan 0.000 0.428 53 V N 2.948 122.410 119.914 -0.754 0.000 2.432 53 V HA 0.060 4.181 4.120 0.002 0.000 0.271 53 V C 1.018 176.742 176.094 -0.616 0.000 1.046 53 V CA -0.075 61.673 62.300 -0.919 0.000 0.945 53 V CB 1.274 32.289 31.823 -1.347 0.000 0.992 53 V HN 0.148 nan 8.190 nan 0.000 0.471 54 K N 2.494 122.694 120.400 -0.333 0.000 2.308 54 K HA 0.198 4.519 4.320 0.002 0.000 0.197 54 K C 0.694 177.192 176.600 -0.170 0.000 1.049 54 K CA 0.534 56.699 56.287 -0.204 0.000 0.991 54 K CB 0.495 32.940 32.500 -0.092 0.000 0.836 54 K HN 0.797 nan 8.250 nan 0.000 0.500 55 S N -0.621 114.975 115.700 -0.174 0.000 2.615 55 S HA 0.606 5.078 4.470 0.002 0.000 0.269 55 S C -0.706 173.804 174.600 -0.150 0.000 1.161 55 S CA -0.891 57.234 58.200 -0.125 0.000 0.817 55 S CB 1.814 64.974 63.200 -0.067 0.000 1.131 55 S HN -0.046 nan 8.310 nan 0.000 0.467 56 V N -1.527 118.290 119.914 -0.160 0.000 2.789 56 V HA 0.841 4.962 4.120 0.002 0.000 0.311 56 V C -1.888 174.126 176.094 -0.134 0.000 1.073 56 V CA -0.752 61.410 62.300 -0.230 0.000 0.921 56 V CB 1.615 33.076 31.823 -0.604 0.000 1.009 56 V HN 0.900 nan 8.190 nan 0.000 0.426 57 D N 2.789 123.133 120.400 -0.093 0.000 2.454 57 D HA 0.577 5.218 4.640 0.002 0.000 0.247 57 D C -0.673 175.608 176.300 -0.030 0.000 1.129 57 D CA -0.111 53.864 54.000 -0.042 0.000 0.877 57 D CB 1.901 42.688 40.800 -0.021 0.000 1.082 57 D HN 0.586 nan 8.370 nan 0.000 0.537 58 V N 3.551 123.464 119.914 -0.001 0.000 2.370 58 V HA 0.340 4.461 4.120 0.002 0.000 0.279 58 V C -0.418 175.627 176.094 -0.082 0.000 1.029 58 V CA -0.670 61.640 62.300 0.016 0.000 0.870 58 V CB 0.934 32.827 31.823 0.116 0.000 0.984 58 V HN 0.368 nan 8.190 nan 0.000 0.451 59 L N 6.537 127.679 121.223 -0.136 0.000 2.272 59 L HA 0.532 4.874 4.340 0.002 0.000 0.289 59 L C -0.137 176.407 176.870 -0.542 0.000 1.032 59 L CA 0.004 54.628 54.840 -0.361 0.000 0.810 59 L CB 1.606 43.521 42.059 -0.240 0.000 1.205 59 L HN 0.345 nan 8.230 nan 0.000 0.422 60 V N 4.038 123.424 119.914 -0.880 0.000 2.398 60 V HA 0.505 4.626 4.120 0.002 0.000 0.286 60 V C -0.379 175.198 176.094 -0.861 0.000 1.026 60 V CA -0.475 61.340 62.300 -0.810 0.000 0.868 60 V CB 1.175 32.278 31.823 -1.200 0.000 0.982 60 V HN 0.380 nan 8.190 nan 0.000 0.443 61 F N 2.634 122.500 119.950 -0.142 0.000 2.508 61 F HA 0.561 5.089 4.527 0.002 0.000 0.325 61 F C 0.449 176.283 175.800 0.056 0.000 1.090 61 F CA -1.102 56.864 58.000 -0.057 0.000 0.945 61 F CB 1.360 40.322 39.000 -0.064 0.000 1.156 61 F HN 0.650 nan 8.300 nan 0.000 0.463 62 D N -0.625 119.901 120.400 0.209 0.000 2.447 62 D HA 0.126 4.768 4.640 0.002 0.000 0.265 62 D C 1.162 177.471 176.300 0.015 0.000 1.250 62 D CA -0.268 53.818 54.000 0.144 0.000 1.046 62 D CB 0.164 41.029 40.800 0.110 0.000 1.095 62 D HN 0.430 nan 8.370 nan 0.000 0.555 63 S N -1.419 114.217 115.700 -0.105 0.000 2.465 63 S HA -0.177 4.295 4.470 0.002 0.000 0.241 63 S C 0.748 175.315 174.600 -0.055 0.000 1.000 63 S CA 0.867 59.002 58.200 -0.108 0.000 0.964 63 S CB -0.360 62.758 63.200 -0.136 0.000 0.763 63 S HN 0.494 nan 8.310 nan 0.000 0.512 64 D N 1.003 121.388 120.400 -0.026 0.000 2.340 64 D HA 0.137 4.778 4.640 0.002 0.000 0.217 64 D C -0.216 176.069 176.300 -0.025 0.000 1.081 64 D CA 0.210 54.196 54.000 -0.023 0.000 0.842 64 D CB 0.060 40.855 40.800 -0.008 0.000 0.934 64 D HN 0.185 nan 8.370 nan 0.000 0.511 65 D N 0.512 120.905 120.400 -0.013 0.000 3.079 65 D HA -0.157 4.484 4.640 0.002 0.000 0.214 65 D C -0.055 176.291 176.300 0.075 0.000 1.145 65 D CA 0.816 54.794 54.000 -0.037 0.000 0.958 65 D CB -1.013 39.678 40.800 -0.183 0.000 1.117 65 D HN 0.339 nan 8.370 nan 0.000 0.416 66 K N 0.239 120.712 120.400 0.122 0.000 2.205 66 K HA 0.361 4.682 4.320 0.002 0.000 0.279 66 K C 0.338 177.062 176.600 0.208 0.000 1.027 66 K CA -0.958 55.421 56.287 0.153 0.000 0.932 66 K CB 1.390 33.935 32.500 0.074 0.000 1.032 66 K HN -0.005 nan 8.250 nan 0.000 0.466 67 L N 4.086 125.426 121.223 0.195 0.000 2.540 67 L HA -0.070 4.271 4.340 0.002 0.000 0.276 67 L C 0.458 177.252 176.870 -0.126 0.000 1.212 67 L CA 0.783 55.548 54.840 -0.125 0.000 0.893 67 L CB 0.209 42.205 42.059 -0.106 0.000 1.138 67 L HN 0.718 nan 8.230 nan 0.000 0.491 68 L N 5.085 126.151 121.223 -0.261 0.000 2.265 68 L HA 0.299 4.640 4.340 0.002 0.000 0.195 68 L C -0.124 176.746 176.870 0.000 0.000 1.083 68 L CA 0.278 55.055 54.840 -0.105 0.000 0.798 68 L CB -0.069 41.914 42.059 -0.127 0.000 0.989 68 L HN 0.739 nan 8.230 nan 0.000 0.472 69 F N -3.533 116.298 119.950 -0.199 0.000 2.773 69 F HA 0.542 5.070 4.527 0.002 0.000 0.314 69 F C -1.191 174.489 175.800 -0.200 0.000 1.160 69 F CA -1.047 56.852 58.000 -0.168 0.000 0.920 69 F CB 1.093 40.012 39.000 -0.136 0.000 1.323 69 F HN -0.436 nan 8.300 nan 0.000 0.457 70 T N 1.252 115.889 114.554 0.138 0.000 2.809 70 T HA 0.407 4.758 4.350 0.002 0.000 0.284 70 T C -0.999 173.809 174.700 0.181 0.000 0.992 70 T CA -0.869 61.270 62.100 0.065 0.000 0.957 70 T CB 1.350 70.215 68.868 -0.005 0.000 0.942 70 T HN 0.535 nan 8.240 nan 0.000 0.439 71 K N 2.419 122.933 120.400 0.189 0.000 2.264 71 K HA 0.472 4.794 4.320 0.002 0.000 0.277 71 K C -0.387 176.242 176.600 0.047 0.000 1.067 71 K CA -0.463 55.895 56.287 0.118 0.000 0.900 71 K CB 0.963 33.550 32.500 0.145 0.000 1.124 71 K HN 0.415 nan 8.250 nan 0.000 0.469 72 S N 2.348 118.060 115.700 0.020 0.000 2.420 72 S HA 0.363 4.834 4.470 0.002 0.000 0.313 72 S C -0.512 174.083 174.600 -0.009 0.000 1.079 72 S CA -0.714 57.485 58.200 -0.001 0.000 1.104 72 S CB 1.042 64.243 63.200 0.002 0.000 0.969 72 S HN 0.246 nan 8.310 nan 0.000 0.471 73 V N 3.081 122.981 119.914 -0.023 0.000 2.760 73 V HA 0.363 4.485 4.120 0.002 0.000 0.309 73 V C -0.238 175.836 176.094 -0.033 0.000 1.077 73 V CA -0.949 61.340 62.300 -0.018 0.000 0.910 73 V CB 2.385 34.209 31.823 0.001 0.000 1.008 73 V HN 0.622 nan 8.190 nan 0.000 0.424 74 K N 2.490 122.877 120.400 -0.020 0.000 2.298 74 K HA 0.250 4.571 4.320 0.002 0.000 0.280 74 K C 1.035 177.627 176.600 -0.013 0.000 1.032 74 K CA -0.275 55.996 56.287 -0.028 0.000 0.958 74 K CB 1.490 33.978 32.500 -0.020 0.000 0.978 74 K HN 0.553 nan 8.250 nan 0.000 0.472 75 V N 1.942 121.838 119.914 -0.030 0.000 2.428 75 V HA -0.335 3.786 4.120 0.002 0.000 0.255 75 V C 2.524 178.649 176.094 0.052 0.000 1.080 75 V CA 2.509 64.822 62.300 0.022 0.000 1.083 75 V CB -1.016 30.760 31.823 -0.078 0.000 0.665 75 V HN 0.998 nan 8.190 nan 0.000 0.461 76 A N -0.457 122.375 122.820 0.021 0.000 2.070 76 A HA -0.029 4.292 4.320 0.002 0.000 0.220 76 A C 2.235 179.844 177.584 0.042 0.000 1.159 76 A CA 1.822 53.875 52.037 0.027 0.000 0.656 76 A CB -0.443 18.563 19.000 0.011 0.000 0.800 76 A HN 0.644 nan 8.150 nan 0.000 0.453 77 A N -1.040 121.807 122.820 0.045 0.000 2.218 77 A HA 0.471 4.793 4.320 0.002 0.000 0.209 77 A C 0.758 178.395 177.584 0.088 0.000 1.168 77 A CA -0.210 51.858 52.037 0.052 0.000 0.804 77 A CB -0.208 18.813 19.000 0.034 0.000 0.834 77 A HN 0.403 nan 8.150 nan 0.000 0.482 78 L N 0.882 122.176 121.223 0.119 0.000 2.349 78 L HA 0.228 4.570 4.340 0.002 0.000 0.275 78 L C -0.175 176.792 176.870 0.163 0.000 1.115 78 L CA -0.677 54.270 54.840 0.178 0.000 0.820 78 L CB 1.521 43.723 42.059 0.238 0.000 1.135 78 L HN -0.058 nan 8.230 nan 0.000 0.445 79 V N 3.209 123.243 119.914 0.200 0.000 2.529 79 V HA 0.099 4.220 4.120 0.002 0.000 0.292 79 V C 1.264 177.397 176.094 0.065 0.000 1.028 79 V CA 1.199 63.585 62.300 0.143 0.000 1.074 79 V CB 0.476 32.433 31.823 0.224 0.000 0.958 79 V HN 1.120 nan 8.190 nan 0.000 0.481 80 G N 4.094 112.912 108.800 0.030 0.000 2.175 80 G HA2 -0.103 3.859 3.960 0.002 0.000 0.265 80 G HA3 -0.103 3.859 3.960 0.002 0.000 0.265 80 G C 1.166 176.100 174.900 0.056 0.000 0.979 80 G CA 0.644 45.750 45.100 0.011 0.000 0.663 80 G HN 2.305 nan 8.290 nan 0.000 0.533 81 G N -0.377 108.485 108.800 0.102 0.000 2.179 81 G HA2 -0.150 3.812 3.960 0.002 0.000 0.260 81 G HA3 -0.150 3.812 3.960 0.002 0.000 0.260 81 G C 0.641 175.708 174.900 0.277 0.000 0.977 81 G CA 1.303 46.501 45.100 0.163 0.000 0.641 81 G HN 2.189 nan 8.290 nan 0.000 0.533 82 N N -1.564 117.247 118.700 0.185 0.000 1.997 82 N HA 0.124 4.865 4.740 0.002 0.000 0.225 82 N C 0.428 176.003 175.510 0.108 0.000 1.383 82 N CA -0.035 53.059 53.050 0.072 0.000 0.770 82 N CB 0.336 38.770 38.487 -0.088 0.000 1.178 82 N HN 0.530 nan 8.380 nan 0.000 0.515 86 L N 3.490 124.424 121.223 -0.482 0.000 3.135 86 L HA 0.206 4.547 4.340 0.002 0.000 0.279 86 L C 1.826 178.459 176.870 -0.395 0.000 1.200 86 L CA -0.083 54.563 54.840 -0.324 0.000 1.016 86 L CB 0.245 42.170 42.059 -0.224 0.000 1.391 86 L HN 0.659 nan 8.230 nan 0.000 0.588 87 T N -0.296 113.989 114.554 -0.448 0.000 2.665 87 T HA -0.187 4.164 4.350 0.002 0.000 0.268 87 T C 1.151 175.711 174.700 -0.234 0.000 1.035 87 T CA 1.789 63.683 62.100 -0.343 0.000 1.151 87 T CB -0.081 68.637 68.868 -0.251 0.000 0.862 87 T HN 0.267 nan 8.240 nan 0.000 0.438 88 D N 0.363 120.625 120.400 -0.229 0.000 2.350 88 D HA 0.030 4.671 4.640 0.002 0.000 0.213 88 D C 1.957 178.131 176.300 -0.210 0.000 1.031 88 D CA 0.325 54.217 54.000 -0.181 0.000 0.861 88 D CB 0.064 40.770 40.800 -0.157 0.000 0.926 88 D HN 0.416 nan 8.370 nan 0.000 0.520 89 E N 0.026 120.071 120.200 -0.259 0.000 2.276 89 E HA 0.136 4.487 4.350 0.002 0.000 0.193 89 E C 0.737 177.207 176.600 -0.217 0.000 0.983 89 E CA 0.281 56.495 56.400 -0.309 0.000 0.861 89 E CB 1.231 30.722 29.700 -0.348 0.000 0.817 89 E HN 0.271 nan 8.360 nan 0.000 0.485 90 L N 1.652 122.742 121.223 -0.223 0.000 2.381 90 L HA 0.331 4.673 4.340 0.002 0.000 0.268 90 L C -0.213 176.609 176.870 -0.079 0.000 0.997 90 L CA -0.995 53.719 54.840 -0.210 0.000 0.818 90 L CB 2.099 43.862 42.059 -0.494 0.000 1.310 90 L HN -0.241 nan 8.230 nan 0.000 0.416 91 D N 0.886 121.307 120.400 0.034 0.000 2.377 91 D HA 0.247 4.889 4.640 0.002 0.000 0.245 91 D C -0.333 176.047 176.300 0.133 0.000 1.196 91 D CA 0.083 54.075 54.000 -0.013 0.000 0.962 91 D CB 0.666 41.507 40.800 0.068 0.000 1.127 91 D HN 0.009 nan 8.370 nan 0.000 0.471 92 F N 0.269 120.329 119.950 0.184 0.000 2.529 92 F HA 0.432 4.961 4.527 0.003 0.000 0.365 92 F C 1.485 177.364 175.800 0.132 0.000 1.102 92 F CA 0.539 58.586 58.000 0.078 0.000 1.271 92 F CB 0.318 39.263 39.000 -0.092 0.000 1.120 92 F HN 0.359 nan 8.300 nan 0.000 0.579 93 G N 0.771 109.750 108.800 0.298 0.000 2.356 93 G HA2 0.321 4.282 3.960 0.002 0.000 0.288 93 G HA3 0.321 4.282 3.960 0.002 0.000 0.288 93 G C -1.736 173.063 174.900 -0.168 0.000 1.302 93 G CA -1.082 44.014 45.100 -0.007 0.000 0.887 93 G HN 0.557 nan 8.290 nan 0.000 0.521 94 S N -0.299 115.142 115.700 -0.431 0.000 2.451 94 S HA 0.834 5.306 4.470 0.002 0.000 0.301 94 S C -1.277 172.949 174.600 -0.622 0.000 1.116 94 S CA -0.297 57.703 58.200 -0.334 0.000 1.093 94 S CB 1.004 64.112 63.200 -0.152 0.000 1.017 94 S HN 0.485 nan 8.310 nan 0.000 0.482 95 Y N 0.752 121.051 120.300 -0.001 0.000 2.634 95 Y HA 0.558 5.109 4.550 0.002 0.000 0.340 95 Y C -0.012 175.868 175.900 -0.034 0.000 1.058 95 Y CA -1.173 56.916 58.100 -0.019 0.000 1.081 95 Y CB 1.539 39.969 38.460 -0.049 0.000 1.295 95 Y HN 0.373 nan 8.280 nan 0.000 0.487 96 K N 1.156 121.669 120.400 0.188 0.000 2.345 96 K HA 0.702 5.023 4.320 0.002 0.000 0.255 96 K C -1.724 175.007 176.600 0.218 0.000 0.934 96 K CA -0.770 55.605 56.287 0.147 0.000 0.801 96 K CB 2.441 34.999 32.500 0.098 0.000 1.137 96 K HN 0.326 nan 8.250 nan 0.000 0.424 97 V N 4.413 124.398 119.914 0.119 0.000 2.409 97 V HA 0.392 4.513 4.120 0.002 0.000 0.291 97 V C -0.941 175.233 176.094 0.134 0.000 1.020 97 V CA -0.900 61.449 62.300 0.081 0.000 0.848 97 V CB 1.483 33.291 31.823 -0.024 0.000 0.990 97 V HN 0.555 nan 8.190 nan 0.000 0.430 98 L N 5.140 126.470 121.223 0.180 0.000 2.346 98 L HA 0.859 5.200 4.340 0.002 0.000 0.276 98 L C -0.066 176.812 176.870 0.014 0.000 1.006 98 L CA 0.517 55.432 54.840 0.125 0.000 0.817 98 L CB 2.396 44.626 42.059 0.285 0.000 1.272 98 L HN 0.734 nan 8.230 nan 0.000 0.421 99 T N 3.517 118.009 114.554 -0.103 0.000 2.893 99 T HA 0.688 5.039 4.350 0.002 0.000 0.293 99 T C -1.170 173.379 174.700 -0.252 0.000 1.027 99 T CA -0.519 61.535 62.100 -0.077 0.000 0.988 99 T CB 1.867 70.803 68.868 0.114 0.000 1.043 99 T HN 0.306 nan 8.240 nan 0.000 0.461 100 V N 1.981 121.803 119.914 -0.153 0.000 2.443 100 V HA 0.712 4.833 4.120 0.002 0.000 0.293 100 V C 0.551 176.613 176.094 -0.054 0.000 1.021 100 V CA -0.804 61.420 62.300 -0.126 0.000 0.848 100 V CB 1.684 33.455 31.823 -0.088 0.000 0.998 100 V HN 1.085 nan 8.190 nan 0.000 0.424 101 G N 1.787 110.595 108.800 0.014 0.000 2.348 101 G HA2 0.489 4.450 3.960 0.002 0.000 0.312 101 G HA3 0.489 4.450 3.960 0.002 0.000 0.312 101 G C 0.240 175.203 174.900 0.105 0.000 1.126 101 G CA -0.184 44.934 45.100 0.030 0.000 0.865 101 G HN 0.991 nan 8.290 nan 0.000 0.474 102 S N -0.802 114.915 115.700 0.028 0.000 3.628 102 S HA -0.204 4.267 4.470 0.002 0.000 0.373 102 S C 0.344 174.980 174.600 0.059 0.000 0.968 102 S CA 0.212 58.448 58.200 0.060 0.000 1.215 102 S CB -1.153 62.152 63.200 0.175 0.000 0.912 102 S HN 0.928 nan 8.310 nan 0.000 0.495 103 L N 3.064 124.309 121.223 0.036 0.000 2.536 103 L HA 0.340 4.681 4.340 0.002 0.000 0.282 103 L C 0.798 177.741 176.870 0.122 0.000 1.147 103 L CA 0.444 55.326 54.840 0.070 0.000 0.936 103 L CB -0.056 42.034 42.059 0.051 0.000 1.279 103 L HN 0.483 nan 8.230 nan 0.000 0.461 104 S N 1.573 117.403 115.700 0.215 0.000 2.681 104 S HA 0.245 4.717 4.470 0.002 0.000 0.270 104 S C 0.915 175.619 174.600 0.174 0.000 1.209 104 S CA -0.132 58.187 58.200 0.198 0.000 0.988 104 S CB 0.900 64.250 63.200 0.251 0.000 1.006 104 S HN 0.686 nan 8.310 nan 0.000 0.558 105 D N 0.060 120.513 120.400 0.089 0.000 2.351 105 D HA -0.119 4.522 4.640 0.002 0.000 0.216 105 D C 1.334 177.620 176.300 -0.024 0.000 0.968 105 D CA 0.637 54.655 54.000 0.031 0.000 0.899 105 D CB -0.189 40.612 40.800 0.002 0.000 0.907 105 D HN 0.378 nan 8.370 nan 0.000 0.514 106 R N -0.747 119.718 120.500 -0.058 0.000 2.297 106 R HA 0.203 4.544 4.340 0.002 0.000 0.197 106 R C -0.166 175.827 176.300 -0.511 0.000 0.943 106 R CA -0.003 55.938 56.100 -0.266 0.000 1.038 106 R CB -0.105 30.049 30.300 -0.243 0.000 0.957 106 R HN 0.238 nan 8.270 nan 0.000 0.484 107 F N -0.160 119.806 119.950 0.028 0.000 2.538 107 F HA 0.511 5.040 4.527 0.003 0.000 0.325 107 F C 0.450 176.271 175.800 0.035 0.000 1.066 107 F CA -1.028 56.986 58.000 0.024 0.000 0.946 107 F CB 1.574 40.582 39.000 0.014 0.000 1.199 107 F HN -0.365 nan 8.300 nan 0.000 0.473 108 R N 2.178 122.823 120.500 0.242 0.000 2.533 108 R HA 0.567 4.909 4.340 0.002 0.000 0.288 108 R C -2.136 174.261 176.300 0.162 0.000 1.039 108 R CA -0.912 55.280 56.100 0.154 0.000 0.909 108 R CB 1.586 31.943 30.300 0.095 0.000 1.195 108 R HN 0.675 nan 8.270 nan 0.000 0.438 109 L N 3.932 125.236 121.223 0.135 0.000 2.281 109 L HA 0.519 4.861 4.340 0.002 0.000 0.285 109 L C -0.770 176.166 176.870 0.110 0.000 1.074 109 L CA 0.701 55.619 54.840 0.130 0.000 0.817 109 L CB 1.223 43.346 42.059 0.107 0.000 1.168 109 L HN 0.884 nan 8.230 nan 0.000 0.434 110 S N 1.876 117.648 115.700 0.119 0.000 2.757 110 S HA 0.636 5.108 4.470 0.002 0.000 0.285 110 S C -1.121 173.545 174.600 0.111 0.000 1.196 110 S CA -0.681 57.579 58.200 0.099 0.000 0.856 110 S CB 0.839 64.088 63.200 0.081 0.000 1.212 110 S HN 0.628 nan 8.310 nan 0.000 0.516 111 D N -0.469 119.986 120.400 0.091 0.000 2.423 111 D HA 0.238 4.879 4.640 0.002 0.000 0.255 111 D C 1.035 177.386 176.300 0.084 0.000 1.174 111 D CA -0.479 53.576 54.000 0.092 0.000 1.008 111 D CB -0.188 40.656 40.800 0.073 0.000 1.101 111 D HN 0.770 nan 8.370 nan 0.000 0.516 112 N N -0.648 118.101 118.700 0.080 0.000 2.585 112 N HA -0.159 4.582 4.740 0.002 0.000 0.188 112 N C 1.052 176.591 175.510 0.049 0.000 1.102 112 N CA 0.486 53.578 53.050 0.070 0.000 0.920 112 N CB -0.127 38.402 38.487 0.069 0.000 0.963 112 N HN 0.401 nan 8.380 nan 0.000 0.447 113 A N 0.282 123.128 122.820 0.044 0.000 2.348 113 A HA 0.480 4.802 4.320 0.002 0.000 0.224 113 A C 1.613 179.216 177.584 0.032 0.000 1.227 113 A CA 0.366 52.422 52.037 0.031 0.000 0.885 113 A CB -0.026 18.990 19.000 0.027 0.000 0.933 113 A HN 0.426 nan 8.150 nan 0.000 0.506 114 G N -0.368 108.457 108.800 0.042 0.000 2.141 114 G HA2 -0.202 3.760 3.960 0.002 0.000 0.231 114 G HA3 -0.202 3.760 3.960 0.002 0.000 0.231 114 G C -0.296 174.628 174.900 0.039 0.000 0.984 114 G CA 0.031 45.155 45.100 0.041 0.000 0.660 114 G HN 0.442 nan 8.290 nan 0.000 0.525 115 N N 0.706 119.431 118.700 0.040 0.000 2.487 115 N HA 0.429 5.170 4.740 0.002 0.000 0.292 115 N C 0.298 175.834 175.510 0.044 0.000 1.108 115 N CA -0.391 52.680 53.050 0.036 0.000 0.956 115 N CB 1.173 39.679 38.487 0.032 0.000 1.176 115 N HN 0.167 nan 8.380 nan 0.000 0.484 116 K N 0.906 121.329 120.400 0.038 0.000 2.561 116 K HA 0.038 4.359 4.320 0.002 0.000 0.280 116 K C 0.579 177.206 176.600 0.045 0.000 0.975 116 K CA -0.189 56.121 56.287 0.039 0.000 1.024 116 K CB -0.275 32.243 32.500 0.030 0.000 0.883 116 K HN 0.347 nan 8.250 nan 0.000 0.496 117 L N 2.103 123.356 121.223 0.050 0.000 2.513 117 L HA 0.109 4.450 4.340 0.002 0.000 0.272 117 L C 0.110 177.003 176.870 0.038 0.000 1.187 117 L CA -0.264 54.608 54.840 0.053 0.000 0.895 117 L CB 0.358 42.448 42.059 0.052 0.000 1.147 117 L HN 0.330 nan 8.230 nan 0.000 0.483 118 V N 5.451 125.389 119.914 0.041 0.000 2.293 118 V HA 0.250 4.371 4.120 0.002 0.000 0.275 118 V C -2.103 174.007 176.094 0.028 0.000 1.021 118 V CA -1.825 60.494 62.300 0.031 0.000 0.815 118 V CB 1.208 33.049 31.823 0.030 0.000 1.025 118 V HN 0.600 nan 8.190 nan 0.000 0.448 119 P HA 0.252 nan 4.420 nan 0.000 0.263 119 P C 1.068 178.381 177.300 0.023 0.000 1.195 119 P CA 1.267 64.373 63.100 0.011 0.000 0.762 119 P CB 0.745 32.456 31.700 0.018 0.000 0.799 120 G N 2.267 111.084 108.800 0.027 0.000 2.234 120 G HA2 -0.255 3.706 3.960 0.002 0.000 0.235 120 G HA3 -0.255 3.706 3.960 0.002 0.000 0.235 120 G C 0.889 175.810 174.900 0.035 0.000 0.997 120 G CA 0.623 45.743 45.100 0.033 0.000 0.623 120 G HN 0.479 nan 8.290 nan 0.000 0.514 121 T N 0.397 114.975 114.554 0.038 0.000 3.182 121 T HA 0.233 4.585 4.350 0.002 0.000 0.244 121 T C 1.133 175.863 174.700 0.050 0.000 0.981 121 T CA 1.091 63.213 62.100 0.037 0.000 1.182 121 T CB 0.045 68.931 68.868 0.030 0.000 1.043 121 T HN 0.369 nan 8.240 nan 0.000 0.424 122 T N 4.203 118.797 114.554 0.067 0.000 2.908 122 T HA 0.309 4.661 4.350 0.002 0.000 0.301 122 T C 0.537 175.317 174.700 0.133 0.000 1.019 122 T CA 0.031 62.187 62.100 0.093 0.000 1.152 122 T CB 0.497 69.435 68.868 0.116 0.000 0.966 122 T HN 0.530 nan 8.240 nan 0.000 0.540 123 T N 1.240 115.836 114.554 0.070 0.000 2.927 123 T HA 0.407 4.758 4.350 0.002 0.000 0.281 123 T C 1.322 175.942 174.700 -0.133 0.000 0.998 123 T CA -1.107 60.988 62.100 -0.008 0.000 1.019 123 T CB 0.981 69.796 68.868 -0.088 0.000 1.061 123 T HN 0.266 nan 8.240 nan 0.000 0.518 124 L N 1.351 122.257 121.223 -0.530 0.000 1.971 124 L HA -0.110 4.231 4.340 0.002 0.000 0.215 124 L C 2.555 179.049 176.870 -0.627 0.000 1.072 124 L CA 2.023 56.227 54.840 -1.060 0.000 0.758 124 L CB -1.357 39.947 42.059 -1.259 0.000 0.889 124 L HN 0.798 nan 8.230 nan 0.000 0.433 125 Q N -0.474 118.893 119.800 -0.720 0.000 2.368 125 Q HA -0.185 4.157 4.340 0.002 0.000 0.210 125 Q C 2.039 177.971 176.000 -0.113 0.000 0.982 125 Q CA 1.527 56.925 55.803 -0.675 0.000 0.884 125 Q CB -0.287 28.144 28.738 -0.512 0.000 0.933 125 Q HN 0.680 nan 8.270 nan 0.000 0.460 126 Q N -0.678 119.079 119.800 -0.071 0.000 2.360 126 Q HA 0.129 4.470 4.340 0.002 0.000 0.202 126 Q C -0.481 175.583 176.000 0.108 0.000 0.915 126 Q CA -0.167 55.659 55.803 0.038 0.000 0.943 126 Q CB 0.849 29.602 28.738 0.024 0.000 1.064 126 Q HN 0.110 nan 8.270 nan 0.000 0.511 127 V N 2.636 122.639 119.914 0.148 0.000 2.546 127 V HA 0.301 4.422 4.120 0.002 0.000 0.284 127 V C 0.072 176.323 176.094 0.262 0.000 1.050 127 V CA -0.300 62.133 62.300 0.222 0.000 0.981 127 V CB 0.775 32.773 31.823 0.291 0.000 0.990 127 V HN 0.203 nan 8.190 nan 0.000 0.474 128 I N 2.381 123.087 120.570 0.226 0.000 2.865 128 I HA 0.829 5.001 4.170 0.002 0.000 0.302 128 I C -1.137 175.119 176.117 0.232 0.000 1.140 128 I CA -1.016 60.420 61.300 0.226 0.000 1.021 128 I CB 2.560 40.656 38.000 0.160 0.000 1.233 128 I HN 0.232 nan 8.210 nan 0.000 0.427 129 V N 3.016 123.092 119.914 0.270 0.000 2.407 129 V HA 0.540 4.661 4.120 0.002 0.000 0.291 129 V C -0.083 176.185 176.094 0.290 0.000 1.018 129 V CA -0.230 62.236 62.300 0.276 0.000 0.842 129 V CB 1.212 33.214 31.823 0.298 0.000 0.996 129 V HN 0.851 nan 8.190 nan 0.000 0.426 130 S N 4.349 120.210 115.700 0.267 0.000 2.503 130 S HA 0.682 5.153 4.470 0.002 0.000 0.301 130 S C -0.623 174.140 174.600 0.273 0.000 1.087 130 S CA -0.541 57.802 58.200 0.239 0.000 1.042 130 S CB 1.923 65.206 63.200 0.139 0.000 1.043 130 S HN 0.669 nan 8.310 nan 0.000 0.489 131 L N 3.454 124.804 121.223 0.210 0.000 2.313 131 L HA 0.343 4.685 4.340 0.002 0.000 0.282 131 L C -0.274 176.599 176.870 0.004 0.000 1.092 131 L CA 0.165 54.989 54.840 -0.026 0.000 0.831 131 L CB 0.004 42.045 42.059 -0.029 0.000 1.159 131 L HN 0.495 nan 8.230 nan 0.000 0.442 132 K N 6.849 127.204 120.400 -0.075 0.000 2.378 132 K HA 0.311 4.632 4.320 0.002 0.000 0.288 132 K C -0.488 176.117 176.600 0.008 0.000 1.057 132 K CA -0.015 56.246 56.287 -0.043 0.000 0.971 132 K CB 0.287 32.725 32.500 -0.103 0.000 0.975 132 K HN 0.672 nan 8.250 nan 0.000 0.475 133 R N 1.388 121.923 120.500 0.059 0.000 2.739 133 R HA 0.185 4.526 4.340 0.002 0.000 0.271 133 R C -0.022 176.314 176.300 0.060 0.000 1.010 133 R CA -0.906 55.274 56.100 0.133 0.000 0.897 133 R CB 0.777 31.230 30.300 0.254 0.000 1.236 133 R HN 0.419 nan 8.270 nan 0.000 0.466 134 E N 0.563 120.804 120.200 0.069 0.000 2.290 134 E HA 0.034 4.385 4.350 0.002 0.000 0.197 134 E C 0.466 177.084 176.600 0.030 0.000 0.948 134 E CA 1.045 57.465 56.400 0.032 0.000 0.895 134 E CB 0.184 29.899 29.700 0.024 0.000 0.865 134 E HN 0.756 nan 8.360 nan 0.000 0.486 135 T N -3.165 111.416 114.554 0.045 0.000 2.676 135 T HA 0.639 4.990 4.350 0.002 0.000 0.269 135 T C 0.954 175.648 174.700 -0.010 0.000 0.952 135 T CA -0.290 61.817 62.100 0.013 0.000 1.040 135 T CB 1.310 70.186 68.868 0.013 0.000 1.352 135 T HN 0.000 nan 8.240 nan 0.000 0.554 136 G N -1.002 107.771 108.800 -0.045 0.000 3.337 136 G HA2 0.502 4.464 3.960 0.002 0.000 0.246 136 G HA3 0.502 4.464 3.960 0.002 0.000 0.246 136 G C 0.453 175.273 174.900 -0.133 0.000 1.131 136 G CA -0.188 44.856 45.100 -0.093 0.000 0.773 136 G HN 1.077 nan 8.290 nan 0.000 0.544 137 G N 0.264 109.010 108.800 -0.091 0.000 2.744 137 G HA2 0.445 4.407 3.960 0.002 0.000 0.309 137 G HA3 0.445 4.407 3.960 0.002 0.000 0.309 137 G C -0.961 173.895 174.900 -0.074 0.000 1.328 137 G CA -0.297 44.743 45.100 -0.100 0.000 1.034 137 G HN 0.085 nan 8.290 nan 0.000 0.518 138 V N 3.716 123.530 119.914 -0.167 0.000 2.368 138 V HA 0.173 4.294 4.120 0.002 0.000 0.266 138 V C 0.223 176.200 176.094 -0.194 0.000 1.045 138 V CA -0.718 61.428 62.300 -0.257 0.000 0.899 138 V CB 0.904 32.569 31.823 -0.264 0.000 1.006 138 V HN 0.855 nan 8.190 nan 0.000 0.470 139 N N 4.301 122.926 118.700 -0.126 0.000 2.351 139 N HA 0.162 4.904 4.740 0.002 0.000 0.254 139 N C -0.643 174.967 175.510 0.167 0.000 1.241 139 N CA -0.381 52.695 53.050 0.043 0.000 0.883 139 N CB 0.317 38.862 38.487 0.098 0.000 1.202 139 N HN 0.470 nan 8.380 nan 0.000 0.512 140 F N -1.426 118.632 119.950 0.179 0.000 2.611 140 F HA 0.670 5.198 4.527 0.002 0.000 0.324 140 F C 0.112 175.900 175.800 -0.020 0.000 1.061 140 F CA -1.601 56.462 58.000 0.105 0.000 0.954 140 F CB 1.062 40.099 39.000 0.062 0.000 1.301 140 F HN -0.134 nan 8.300 nan 0.000 0.482 141 E N 1.543 121.684 120.200 -0.099 0.000 2.249 141 E HA 0.454 4.805 4.350 0.002 0.000 0.280 141 E C -1.715 174.824 176.600 -0.101 0.000 1.016 141 E CA -0.730 55.306 56.400 -0.606 0.000 0.830 141 E CB 0.956 29.981 29.700 -1.124 0.000 1.081 141 E HN 0.543 nan 8.360 nan 0.000 0.395 142 F N 0.697 120.621 119.950 -0.042 0.000 2.563 142 F HA 0.420 4.948 4.527 0.002 0.000 0.316 142 F C -0.213 175.604 175.800 0.028 0.000 1.076 142 F CA -1.245 56.787 58.000 0.053 0.000 0.921 142 F CB 0.660 39.717 39.000 0.095 0.000 1.209 142 F HN 0.280 nan 8.300 nan 0.000 0.462 143 Q N 2.027 122.017 119.800 0.316 0.000 2.421 143 Q HA 0.111 4.453 4.340 0.002 0.000 0.255 143 Q C -0.279 175.864 176.000 0.239 0.000 1.013 143 Q CA -0.404 55.503 55.803 0.173 0.000 0.895 143 Q CB 0.364 29.199 28.738 0.162 0.000 1.271 143 Q HN 0.547 nan 8.270 nan 0.000 0.460 144 H N 1.033 120.178 119.070 0.125 0.000 2.972 144 H HA 0.007 4.564 4.556 0.002 0.000 0.343 144 H C -0.529 174.637 175.328 -0.271 0.000 1.054 144 H CA 0.395 56.393 56.048 -0.083 0.000 1.412 144 H CB 0.348 29.956 29.762 -0.256 0.000 1.385 144 H HN 0.290 nan 8.280 nan 0.000 0.600 145 L N 4.473 125.478 121.223 -0.365 0.000 2.341 145 L HA 0.298 4.639 4.340 0.002 0.000 0.278 145 L C -1.422 175.068 176.870 -0.633 0.000 1.005 145 L CA -0.560 53.968 54.840 -0.520 0.000 0.818 145 L CB 0.872 42.387 42.059 -0.907 0.000 1.259 145 L HN 0.372 nan 8.230 nan 0.000 0.418 146 Y N 4.506 124.705 120.300 -0.169 0.000 2.377 146 Y HA 0.541 5.092 4.550 0.003 0.000 0.339 146 Y C -0.793 175.110 175.900 0.004 0.000 1.011 146 Y CA -0.394 57.644 58.100 -0.104 0.000 1.093 146 Y CB 1.720 40.084 38.460 -0.161 0.000 1.201 146 Y HN 0.481 nan 8.280 nan 0.000 0.455 147 F N 1.549 121.522 119.950 0.039 0.000 2.493 147 F HA 0.754 5.283 4.527 0.003 0.000 0.329 147 F C 0.054 175.910 175.800 0.093 0.000 1.126 147 F CA -0.921 57.098 58.000 0.032 0.000 0.937 147 F CB 1.680 40.652 39.000 -0.047 0.000 1.146 147 F HN 0.564 nan 8.300 nan 0.000 0.442 148 G N 3.619 112.359 108.800 -0.100 0.000 2.468 148 G HA2 0.503 4.464 3.960 0.002 0.000 0.315 148 G HA3 0.503 4.464 3.960 0.002 0.000 0.315 148 G C -0.512 174.386 174.900 -0.002 0.000 1.203 148 G CA -0.154 44.975 45.100 0.048 0.000 0.962 148 G HN 0.948 nan 8.290 nan 0.000 0.476 149 E N 1.250 121.588 120.200 0.231 0.000 2.438 149 E HA 0.327 4.679 4.350 0.002 0.000 0.261 149 E C 0.662 177.364 176.600 0.170 0.000 1.103 149 E CA -0.400 56.163 56.400 0.271 0.000 0.959 149 E CB 0.557 30.371 29.700 0.190 0.000 0.958 149 E HN 0.754 nan 8.360 nan 0.000 0.447 150 V N 1.733 121.776 119.914 0.215 0.000 2.584 150 V HA 0.107 4.228 4.120 0.002 0.000 0.303 150 V C 0.293 176.456 176.094 0.116 0.000 1.035 150 V CA 0.228 62.640 62.300 0.187 0.000 1.172 150 V CB 0.489 32.471 31.823 0.265 0.000 0.896 150 V HN 0.600 nan 8.190 nan 0.000 0.486 151 V N 5.527 125.480 119.914 0.065 0.000 2.384 151 V HA 0.298 4.419 4.120 0.002 0.000 0.287 151 V C 0.154 176.210 176.094 -0.063 0.000 1.020 151 V CA -0.800 61.500 62.300 0.000 0.000 0.850 151 V CB 1.604 33.409 31.823 -0.031 0.000 0.987 151 V HN 0.902 nan 8.190 nan 0.000 0.436 152 E N 3.417 123.580 120.200 -0.061 0.000 2.166 152 E HA 0.336 4.687 4.350 0.002 0.000 0.279 152 E C -0.343 176.097 176.600 -0.266 0.000 1.095 152 E CA -0.182 56.170 56.400 -0.080 0.000 0.888 152 E CB 1.472 31.169 29.700 -0.004 0.000 1.041 152 E HN 0.632 nan 8.360 nan 0.000 0.414 153 V N 0.817 120.554 119.914 -0.295 0.000 2.459 153 V HA 0.457 4.578 4.120 0.002 0.000 0.295 153 V C -0.637 175.447 176.094 -0.017 0.000 1.029 153 V CA -0.859 61.109 62.300 -0.554 0.000 0.874 153 V CB 1.967 33.419 31.823 -0.618 0.000 0.985 153 V HN 0.434 nan 8.190 nan 0.000 0.438 154 D N 3.124 123.630 120.400 0.176 0.000 2.408 154 D HA 0.323 4.964 4.640 0.002 0.000 0.243 154 D C -1.310 175.239 176.300 0.415 0.000 1.075 154 D CA -0.128 54.034 54.000 0.269 0.000 0.832 154 D CB 1.830 42.760 40.800 0.216 0.000 1.162 154 D HN 0.891 nan 8.370 nan 0.000 0.515 155 H N 2.731 121.988 119.070 0.311 0.000 2.595 155 H HA 0.453 5.011 4.556 0.002 0.000 0.313 155 H C -1.350 174.233 175.328 0.424 0.000 1.023 155 H CA -0.340 55.932 56.048 0.373 0.000 1.218 155 H CB 0.312 30.301 29.762 0.378 0.000 1.403 155 H HN 0.162 nan 8.280 nan 0.000 0.477 156 L N 7.862 129.195 121.223 0.184 0.000 2.342 156 L HA 0.416 4.758 4.340 0.002 0.000 0.271 156 L C -1.483 175.148 176.870 -0.399 0.000 1.008 156 L CA -1.753 53.035 54.840 -0.086 0.000 0.818 156 L CB 2.125 44.159 42.059 -0.041 0.000 1.296 156 L HN 0.525 nan 8.230 nan 0.000 0.427 157 P HA 0.030 nan 4.420 nan 0.000 0.220 157 P C -0.137 176.934 177.300 -0.381 0.000 1.154 157 P CA 0.578 63.092 63.100 -0.976 0.000 0.830 157 P CB 0.541 31.491 31.700 -1.249 0.000 0.803 158 S N -2.104 113.428 115.700 -0.281 0.000 2.651 158 S HA 0.463 4.935 4.470 0.002 0.000 0.279 158 S C -0.092 174.437 174.600 -0.118 0.000 1.148 158 S CA -0.540 57.561 58.200 -0.164 0.000 0.837 158 S CB 0.710 63.824 63.200 -0.143 0.000 1.138 158 S HN 0.010 nan 8.310 nan 0.000 0.478 159 N N -0.363 118.285 118.700 -0.085 0.000 2.740 159 N HA -0.169 4.572 4.740 0.002 0.000 0.248 159 N C -0.412 175.066 175.510 -0.054 0.000 1.062 159 N CA 1.522 54.535 53.050 -0.062 0.000 0.704 159 N CB -1.387 37.067 38.487 -0.055 0.000 0.968 159 N HN 0.994 nan 8.380 nan 0.000 0.547 160 T N -1.293 113.224 114.554 -0.062 0.000 2.618 160 T HA 0.626 4.977 4.350 0.002 0.000 0.293 160 T C -1.464 173.194 174.700 -0.070 0.000 1.093 160 T CA -0.579 61.494 62.100 -0.046 0.000 1.061 160 T CB 0.802 69.655 68.868 -0.024 0.000 1.498 160 T HN 0.223 nan 8.240 nan 0.000 0.494 161 N N 0.474 119.138 118.700 -0.060 0.000 2.405 161 N HA 0.369 5.110 4.740 0.002 0.000 0.285 161 N C -1.341 174.135 175.510 -0.058 0.000 1.262 161 N CA -0.654 52.340 53.050 -0.093 0.000 0.773 161 N CB 0.887 39.349 38.487 -0.042 0.000 1.490 161 N HN 0.594 nan 8.380 nan 0.000 0.486 162 H N 1.009 120.118 119.070 0.064 0.000 3.046 162 H HA 0.036 4.592 4.556 0.001 0.000 0.303 162 H C 0.090 175.460 175.328 0.069 0.000 1.002 162 H CA 0.486 56.601 56.048 0.111 0.000 1.460 162 H CB 0.527 30.360 29.762 0.119 0.000 1.493 162 H HN 0.040 nan 8.280 nan 0.000 0.559 163 K N 4.827 125.357 120.400 0.217 0.000 2.312 163 K HA 0.285 4.607 4.320 0.002 0.000 0.287 163 K C 0.400 177.041 176.600 0.067 0.000 1.062 163 K CA -0.265 56.037 56.287 0.025 0.000 0.934 163 K CB 0.846 33.413 32.500 0.112 0.000 1.027 163 K HN 0.520 nan 8.250 nan 0.000 0.478 164 I N 4.435 124.939 120.570 -0.109 0.000 2.502 164 I HA 0.161 4.332 4.170 0.002 0.000 0.276 164 I C -0.763 175.267 176.117 -0.146 0.000 1.057 164 I CA -0.858 60.420 61.300 -0.037 0.000 1.163 164 I CB 0.398 38.357 38.000 -0.068 0.000 1.288 164 I HN 0.364 nan 8.210 nan 0.000 0.479 165 Y N 6.501 126.805 120.300 0.006 0.000 2.365 165 Y HA 0.315 4.866 4.550 0.003 0.000 0.340 165 Y C -2.051 173.791 175.900 -0.098 0.000 1.016 165 Y CA -2.441 55.642 58.100 -0.029 0.000 1.196 165 Y CB 0.566 39.015 38.460 -0.017 0.000 1.167 165 Y HN 0.348 nan 8.280 nan 0.000 0.509 166 P HA 0.057 nan 4.420 nan 0.000 0.271 166 P C -0.805 176.486 177.300 -0.016 0.000 1.216 166 P CA -0.064 63.023 63.100 -0.021 0.000 0.771 166 P CB 0.822 32.520 31.700 -0.003 0.000 0.864 167 V N 4.219 124.076 119.914 -0.095 0.000 2.250 167 V HA 0.202 4.323 4.120 0.002 0.000 0.268 167 V C 0.404 176.536 176.094 0.063 0.000 1.043 167 V CA -0.579 61.707 62.300 -0.023 0.000 0.814 167 V CB 0.215 31.994 31.823 -0.074 0.000 1.072 167 V HN 0.559 nan 8.190 nan 0.000 0.451 168 N N 5.063 123.808 118.700 0.074 0.000 2.406 168 N HA 0.344 5.086 4.740 0.002 0.000 0.251 168 N C -0.622 174.985 175.510 0.160 0.000 1.069 168 N CA -0.264 52.845 53.050 0.099 0.000 0.947 168 N CB 1.043 39.555 38.487 0.042 0.000 1.111 168 N HN 0.537 nan 8.380 nan 0.000 0.497 169 L N 3.759 125.150 121.223 0.280 0.000 2.375 169 L HA 0.474 4.815 4.340 0.002 0.000 0.271 169 L C 0.626 177.772 176.870 0.461 0.000 1.107 169 L CA -0.496 54.566 54.840 0.370 0.000 0.806 169 L CB 1.333 43.657 42.059 0.441 0.000 1.146 169 L HN 0.388 nan 8.230 nan 0.000 0.447 170 I N 2.782 123.575 120.570 0.373 0.000 2.441 170 I HA 0.325 4.496 4.170 0.002 0.000 0.295 170 I C -0.085 176.195 176.117 0.272 0.000 0.994 170 I CA -0.691 60.820 61.300 0.351 0.000 1.144 170 I CB 1.465 39.560 38.000 0.158 0.000 1.314 170 I HN 0.643 nan 8.210 nan 0.000 0.445 171 R N 5.795 126.439 120.500 0.241 0.000 2.210 171 R HA 0.144 4.486 4.340 0.002 0.000 0.338 171 R C -0.279 175.935 176.300 -0.144 0.000 1.062 171 R CA -0.379 55.592 56.100 -0.215 0.000 0.902 171 R CB 0.622 30.699 30.300 -0.373 0.000 1.050 171 R HN 0.640 nan 8.270 nan 0.000 0.461 172 D N 1.808 122.075 120.400 -0.223 0.000 2.347 172 D HA -0.039 4.602 4.640 0.002 0.000 0.215 172 D C 0.250 176.485 176.300 -0.109 0.000 0.976 172 D CA 0.966 54.837 54.000 -0.214 0.000 0.884 172 D CB 0.463 41.037 40.800 -0.377 0.000 0.915 172 D HN 0.603 nan 8.370 nan 0.000 0.526 173 T N -1.290 113.252 114.554 -0.020 0.000 2.895 173 T HA 0.543 4.894 4.350 0.002 0.000 0.283 173 T C -0.125 174.751 174.700 0.293 0.000 1.014 173 T CA -1.004 61.232 62.100 0.227 0.000 1.037 173 T CB 2.006 71.107 68.868 0.388 0.000 1.006 173 T HN -0.193 nan 8.240 nan 0.000 0.468 174 N N 1.441 120.331 118.700 0.317 0.000 2.295 174 N HA 0.333 5.074 4.740 0.002 0.000 0.293 174 N C -1.191 174.490 175.510 0.285 0.000 1.040 174 N CA -0.718 52.527 53.050 0.326 0.000 0.840 174 N CB 3.094 41.795 38.487 0.357 0.000 1.468 174 N HN 0.603 nan 8.380 nan 0.000 0.478 175 R N 2.158 122.786 120.500 0.213 0.000 2.338 175 R HA 0.404 4.745 4.340 0.002 0.000 0.317 175 R C -1.219 175.148 176.300 0.111 0.000 0.968 175 R CA -0.382 55.822 56.100 0.173 0.000 0.849 175 R CB 0.549 30.916 30.300 0.112 0.000 1.128 175 R HN 0.330 nan 8.270 nan 0.000 0.448 176 F N 3.178 123.233 119.950 0.176 0.000 2.411 176 F HA 0.354 4.882 4.527 0.002 0.000 0.352 176 F C 0.282 176.162 175.800 0.133 0.000 1.123 176 F CA -0.667 57.448 58.000 0.191 0.000 1.044 176 F CB 1.485 40.586 39.000 0.168 0.000 1.135 176 F HN 0.350 nan 8.300 nan 0.000 0.461 177 N N 6.265 125.111 118.700 0.243 0.000 2.439 177 N HA 0.418 5.160 4.740 0.002 0.000 0.249 177 N C -1.023 174.612 175.510 0.209 0.000 1.003 177 N CA -0.214 52.945 53.050 0.182 0.000 0.942 177 N CB 1.515 40.063 38.487 0.103 0.000 1.115 177 N HN 0.469 nan 8.380 nan 0.000 0.505 178 L N 1.371 122.749 121.223 0.259 0.000 2.346 178 L HA 0.858 5.199 4.340 0.002 0.000 0.274 178 L C -0.041 177.054 176.870 0.375 0.000 1.007 178 L CA -0.890 54.117 54.840 0.280 0.000 0.818 178 L CB 1.867 44.124 42.059 0.330 0.000 1.284 178 L HN 0.388 nan 8.230 nan 0.000 0.424 179 A N 2.229 125.275 122.820 0.377 0.000 2.572 179 A HA 0.860 5.182 4.320 0.002 0.000 0.295 179 A C -1.666 176.226 177.584 0.514 0.000 1.072 179 A CA -0.378 51.895 52.037 0.393 0.000 0.691 179 A CB 2.154 21.268 19.000 0.190 0.000 1.291 179 A HN 0.509 nan 8.150 nan 0.000 0.404 183 Y N 2.240 122.578 120.300 0.064 0.000 2.402 183 Y HA 0.404 4.956 4.550 0.002 0.000 0.333 183 Y C 1.388 177.334 175.900 0.077 0.000 1.076 183 Y CA 1.216 59.376 58.100 0.099 0.000 1.299 183 Y CB 0.158 38.727 38.460 0.181 0.000 1.197 183 Y HN 1.034 nan 8.280 nan 0.000 0.517 184 E N 1.993 121.928 120.200 -0.443 0.000 3.171 184 E HA -0.425 3.926 4.350 0.002 0.000 0.412 184 E C 0.730 177.239 176.600 -0.152 0.000 1.516 184 E CA 1.688 57.855 56.400 -0.388 0.000 1.196 184 E CB -0.939 28.436 29.700 -0.541 0.000 1.522 184 E HN 0.713 nan 8.360 nan 0.000 0.487 185 E N 0.760 120.893 120.200 -0.112 0.000 2.538 185 E HA 0.281 4.632 4.350 0.002 0.000 0.207 185 E C 0.330 176.922 176.600 -0.013 0.000 1.002 185 E CA 0.924 57.296 56.400 -0.047 0.000 0.952 185 E CB -0.635 29.041 29.700 -0.041 0.000 1.031 185 E HN 0.542 nan 8.360 nan 0.000 0.476 186 N N 1.227 119.927 118.700 0.000 0.000 2.427 186 N HA 0.479 5.220 4.740 0.002 0.000 0.269 186 N C 0.388 175.929 175.510 0.050 0.000 1.235 186 N CA 0.429 53.503 53.050 0.039 0.000 0.934 186 N CB -0.196 38.338 38.487 0.078 0.000 1.121 186 N HN 0.838 nan 8.380 nan 0.000 0.480 187 K N 0.732 121.159 120.400 0.045 0.000 2.270 187 K HA 0.677 4.998 4.320 0.002 0.000 0.276 187 K C 0.094 176.737 176.600 0.071 0.000 1.023 187 K CA -0.213 56.104 56.287 0.050 0.000 0.955 187 K CB 1.280 33.803 32.500 0.039 0.000 0.975 187 K HN 1.353 nan 8.250 nan 0.000 0.471 188 V N 1.830 121.794 119.914 0.084 0.000 2.760 188 V HA 0.383 4.504 4.120 0.002 0.000 0.309 188 V C -1.542 174.624 176.094 0.119 0.000 1.077 188 V CA -0.811 61.563 62.300 0.123 0.000 0.910 188 V CB 2.071 33.976 31.823 0.137 0.000 1.008 188 V HN 0.994 nan 8.190 nan 0.000 0.424 189 D N 4.368 124.847 120.400 0.131 0.000 2.374 189 D HA 0.335 4.976 4.640 0.002 0.000 0.240 189 D C 1.235 177.607 176.300 0.121 0.000 1.229 189 D CA 0.737 54.788 54.000 0.085 0.000 0.895 189 D CB 1.368 42.190 40.800 0.036 0.000 1.046 189 D HN 0.729 nan 8.370 nan 0.000 0.498 190 G N 2.442 111.301 108.800 0.098 0.000 2.470 190 G HA2 -0.261 3.701 3.960 0.002 0.000 0.220 190 G HA3 -0.261 3.701 3.960 0.002 0.000 0.220 190 G C 1.394 176.310 174.900 0.026 0.000 1.121 190 G CA 1.271 46.425 45.100 0.090 0.000 0.766 190 G HN 0.575 nan 8.290 nan 0.000 0.553 191 T N -2.250 112.296 114.554 -0.012 0.000 3.118 191 T HA 0.067 4.418 4.350 0.002 0.000 0.260 191 T C 1.874 176.513 174.700 -0.100 0.000 1.139 191 T CA 0.715 62.780 62.100 -0.058 0.000 1.085 191 T CB 0.070 68.909 68.868 -0.049 0.000 0.934 191 T HN 0.195 nan 8.240 nan 0.000 0.518 192 Q N -0.045 119.673 119.800 -0.137 0.000 2.392 192 Q HA 0.234 4.576 4.340 0.002 0.000 0.203 192 Q C -0.728 174.925 176.000 -0.579 0.000 0.917 192 Q CA 0.366 55.965 55.803 -0.339 0.000 0.939 192 Q CB 0.253 28.743 28.738 -0.413 0.000 1.063 192 Q HN 0.689 nan 8.270 nan 0.000 0.516 193 Y N -0.198 120.030 120.300 -0.121 0.000 2.499 193 Y HA 0.389 4.940 4.550 0.002 0.000 0.347 193 Y C 0.395 176.126 175.900 -0.283 0.000 0.987 193 Y CA -1.055 56.940 58.100 -0.175 0.000 1.044 193 Y CB 1.872 40.221 38.460 -0.184 0.000 1.245 193 Y HN -0.218 nan 8.280 nan 0.000 0.461 194 T N -1.020 113.469 114.554 -0.107 0.000 2.907 194 T HA 0.769 5.120 4.350 0.002 0.000 0.292 194 T C -1.157 173.464 174.700 -0.131 0.000 1.043 194 T CA -0.741 61.249 62.100 -0.183 0.000 1.003 194 T CB 1.194 70.000 68.868 -0.103 0.000 1.084 194 T HN 0.204 nan 8.240 nan 0.000 0.483 195 F N 0.990 120.904 119.950 -0.061 0.000 2.483 195 F HA 0.777 5.306 4.527 0.002 0.000 0.329 195 F C 0.593 176.208 175.800 -0.309 0.000 1.064 195 F CA -0.972 56.907 58.000 -0.202 0.000 0.986 195 F CB 1.758 40.743 39.000 -0.025 0.000 1.218 195 F HN 0.965 nan 8.300 nan 0.000 0.484 196 E N 0.692 120.657 120.200 -0.392 0.000 2.396 196 E HA 0.558 4.910 4.350 0.002 0.000 0.280 196 E C -2.059 174.240 176.600 -0.502 0.000 1.065 196 E CA -0.793 55.413 56.400 -0.323 0.000 0.831 196 E CB 1.932 31.522 29.700 -0.184 0.000 1.272 196 E HN 0.516 nan 8.360 nan 0.000 0.443 197 I N 1.759 122.176 120.570 -0.254 0.000 2.410 197 I HA 0.223 4.395 4.170 0.002 0.000 0.286 197 I C -0.486 175.618 176.117 -0.021 0.000 1.009 197 I CA -0.671 60.540 61.300 -0.148 0.000 1.111 197 I CB 1.945 39.854 38.000 -0.152 0.000 1.262 197 I HN 0.490 nan 8.210 nan 0.000 0.443 198 Q N 5.596 125.370 119.800 -0.043 0.000 2.303 198 Q HA 0.677 5.019 4.340 0.002 0.000 0.257 198 Q C -0.993 174.981 176.000 -0.044 0.000 0.941 198 Q CA -0.562 55.201 55.803 -0.066 0.000 0.931 198 Q CB 1.655 30.333 28.738 -0.099 0.000 1.215 198 Q HN 0.791 nan 8.270 nan 0.000 0.437 199 A N 5.321 128.089 122.820 -0.086 0.000 2.330 199 A HA 0.602 4.923 4.320 0.002 0.000 0.327 199 A C -2.403 174.953 177.584 -0.379 0.000 1.155 199 A CA -1.694 50.184 52.037 -0.265 0.000 0.803 199 A CB 1.032 20.093 19.000 0.101 0.000 1.208 199 A HN 0.675 nan 8.150 nan 0.000 0.477 200 P HA 0.245 nan 4.420 nan 0.000 0.218 200 P C -0.933 176.044 177.300 -0.539 0.000 1.793 200 P CA 0.298 63.097 63.100 -0.500 0.000 0.941 200 P CB -0.476 30.910 31.700 -0.523 0.000 1.919 201 E N -0.005 119.995 120.200 -0.334 0.000 2.430 201 E HA 0.362 4.713 4.350 0.002 0.000 0.279 201 E C 0.053 176.549 176.600 -0.174 0.000 1.003 201 E CA -0.942 55.309 56.400 -0.248 0.000 0.801 201 E CB 0.077 29.739 29.700 -0.063 0.000 1.313 201 E HN -0.207 nan 8.360 nan 0.000 0.459 202 N N 1.023 119.618 118.700 -0.175 0.000 2.203 202 N HA 0.206 4.948 4.740 0.002 0.000 0.207 202 N C 0.261 175.731 175.510 -0.066 0.000 1.130 202 N CA 0.137 53.110 53.050 -0.130 0.000 0.861 202 N CB 0.757 39.164 38.487 -0.133 0.000 1.005 202 N HN 1.081 nan 8.380 nan 0.000 0.507 203 A N -0.806 122.005 122.820 -0.016 0.000 2.869 203 A HA -0.112 4.209 4.320 0.002 0.000 0.280 203 A C -0.483 177.162 177.584 0.102 0.000 1.458 203 A CA 0.866 53.005 52.037 0.168 0.000 0.776 203 A CB -2.325 16.820 19.000 0.242 0.000 1.028 203 A HN 0.235 nan 8.150 nan 0.000 0.547 204 V N -0.265 119.559 119.914 -0.150 0.000 2.482 204 V HA 0.585 4.706 4.120 0.002 0.000 0.295 204 V C -0.586 175.300 176.094 -0.346 0.000 1.026 204 V CA -0.630 61.617 62.300 -0.089 0.000 0.856 204 V CB 1.424 33.218 31.823 -0.048 0.000 1.001 204 V HN 0.403 nan 8.190 nan 0.000 0.424 205 Y N 2.272 122.612 120.300 0.065 0.000 2.352 205 Y HA 0.566 5.117 4.550 0.002 0.000 0.339 205 Y C 1.028 176.949 175.900 0.035 0.000 0.992 205 Y CA -0.405 57.694 58.100 -0.001 0.000 1.100 205 Y CB 2.245 40.655 38.460 -0.083 0.000 1.192 205 Y HN 0.769 nan 8.280 nan 0.000 0.458 206 S N 3.110 118.853 115.700 0.072 0.000 2.633 206 S HA 0.004 4.476 4.470 0.002 0.000 0.257 206 S C 1.200 175.892 174.600 0.155 0.000 1.265 206 S CA -0.506 57.758 58.200 0.108 0.000 0.980 206 S CB 0.222 63.429 63.200 0.011 0.000 1.017 206 S HN 0.953 nan 8.310 nan 0.000 0.577 207 W N 0.072 121.477 121.300 0.174 0.000 2.421 207 W HA 0.017 4.678 4.660 0.002 0.000 0.270 207 W C 0.841 177.534 176.519 0.290 0.000 1.233 207 W CA 1.209 58.707 57.345 0.254 0.000 1.226 207 W CB -1.054 28.445 29.460 0.065 0.000 1.121 207 W HN 0.742 nan 8.180 nan 0.000 0.579 208 E N 0.562 120.206 120.200 -0.927 0.000 2.489 208 E HA -0.107 4.245 4.350 0.002 0.000 0.193 208 E C 0.319 176.588 176.600 -0.551 0.000 1.057 208 E CA 0.201 56.078 56.400 -0.871 0.000 0.866 208 E CB -0.319 28.756 29.700 -1.042 0.000 0.916 208 E HN 0.052 nan 8.360 nan 0.000 0.500 209 N N 1.654 119.945 118.700 -0.682 0.000 2.815 209 N HA -0.133 4.608 4.740 0.002 0.000 0.249 209 N C -1.427 173.978 175.510 -0.175 0.000 1.114 209 N CA 0.561 53.112 53.050 -0.832 0.000 0.717 209 N CB -0.756 37.052 38.487 -1.131 0.000 1.074 209 N HN 0.092 nan 8.380 nan 0.000 0.555 210 E N 0.179 120.332 120.200 -0.079 0.000 2.179 210 E HA 0.453 4.804 4.350 0.002 0.000 0.275 210 E C -2.343 174.251 176.600 -0.009 0.000 0.945 210 E CA -1.804 54.620 56.400 0.039 0.000 0.792 210 E CB 1.022 30.696 29.700 -0.043 0.000 1.125 210 E HN 0.172 nan 8.360 nan 0.000 0.397 211 P HA -0.039 nan 4.420 nan 0.000 0.266 211 P C 0.925 178.106 177.300 -0.198 0.000 1.195 211 P CA 0.341 63.202 63.100 -0.399 0.000 0.768 211 P CB 0.468 32.027 31.700 -0.236 0.000 0.838 212 T N -0.341 114.086 114.554 -0.212 0.000 3.067 212 T HA 0.234 4.586 4.350 0.002 0.000 0.257 212 T C 0.855 175.489 174.700 -0.110 0.000 1.105 212 T CA 0.442 62.480 62.100 -0.104 0.000 1.104 212 T CB -0.309 68.523 68.868 -0.060 0.000 0.925 212 T HN 0.485 nan 8.240 nan 0.000 0.498 213 G N -0.355 108.346 108.800 -0.164 0.000 2.642 213 G HA2 0.503 4.464 3.960 0.002 0.000 0.293 213 G HA3 0.503 4.464 3.960 0.002 0.000 0.293 213 G C -0.178 174.568 174.900 -0.257 0.000 1.341 213 G CA -0.709 44.287 45.100 -0.173 0.000 0.916 213 G HN 0.148 nan 8.290 nan 0.000 0.474 214 Q N -0.396 119.241 119.800 -0.271 0.000 2.424 214 Q HA 0.209 4.550 4.340 0.002 0.000 0.204 214 Q C 1.880 177.693 176.000 -0.311 0.000 0.933 214 Q CA 0.641 56.223 55.803 -0.369 0.000 0.929 214 Q CB 0.407 28.951 28.738 -0.325 0.000 1.037 214 Q HN 1.116 nan 8.270 nan 0.000 0.511 215 G N 2.028 110.691 108.800 -0.229 0.000 2.602 215 G HA2 -0.309 3.652 3.960 0.002 0.000 0.310 215 G HA3 -0.309 3.652 3.960 0.002 0.000 0.310 215 G C -1.819 172.974 174.900 -0.179 0.000 1.183 215 G CA 0.126 45.110 45.100 -0.193 0.000 0.979 215 G HN 0.347 nan 8.290 nan 0.000 0.545 216 P HA 0.620 nan 4.420 nan 0.000 0.275 216 P C -0.437 176.745 177.300 -0.197 0.000 1.266 216 P CA -0.331 62.646 63.100 -0.206 0.000 0.793 216 P CB 1.168 32.753 31.700 -0.191 0.000 1.074 217 I N -0.967 119.466 120.570 -0.229 0.000 2.730 217 I HA 0.314 4.485 4.170 0.002 0.000 0.298 217 I C -0.956 174.939 176.117 -0.370 0.000 1.089 217 I CA -0.512 60.603 61.300 -0.307 0.000 1.041 217 I CB 2.287 40.070 38.000 -0.362 0.000 1.235 217 I HN 0.225 nan 8.210 nan 0.000 0.423 218 T N 5.890 120.211 114.554 -0.388 0.000 2.786 218 T HA 0.451 4.803 4.350 0.002 0.000 0.283 218 T C -1.155 173.316 174.700 -0.382 0.000 0.992 218 T CA -0.148 61.770 62.100 -0.303 0.000 0.954 218 T CB 0.489 69.249 68.868 -0.181 0.000 0.934 218 T HN 0.235 nan 8.240 nan 0.000 0.440 219 Y N 2.005 122.262 120.300 -0.072 0.000 2.367 219 Y HA 0.516 5.067 4.550 0.002 0.000 0.342 219 Y C 0.241 176.082 175.900 -0.097 0.000 0.979 219 Y CA -0.856 57.202 58.100 -0.070 0.000 1.161 219 Y CB 0.713 39.155 38.460 -0.031 0.000 1.155 219 Y HN 0.312 nan 8.280 nan 0.000 0.503 220 V N 6.054 125.995 119.914 0.044 0.000 2.667 220 V HA 0.440 4.561 4.120 0.002 0.000 0.308 220 V C -2.187 173.922 176.094 0.026 0.000 1.048 220 V CA -2.684 59.619 62.300 0.004 0.000 0.928 220 V CB 2.014 33.827 31.823 -0.017 0.000 1.004 220 V HN 0.547 nan 8.190 nan 0.000 0.444 221 P HA 0.046 nan 4.420 nan 0.000 0.266 221 P C -0.409 176.901 177.300 0.017 0.000 1.195 221 P CA 0.264 63.338 63.100 -0.043 0.000 0.768 221 P CB 0.133 31.813 31.700 -0.033 0.000 0.838 222 Y N 0.895 121.245 120.300 0.084 0.000 2.497 222 Y HA 0.347 4.898 4.550 0.002 0.000 0.265 222 Y C 0.111 176.111 175.900 0.167 0.000 1.111 222 Y CA -0.389 57.772 58.100 0.102 0.000 1.288 222 Y CB -0.359 38.150 38.460 0.083 0.000 1.082 222 Y HN 0.246 nan 8.280 nan 0.000 0.536 223 Y N 0.990 121.233 120.300 -0.094 0.000 2.421 223 Y HA 0.661 5.213 4.550 0.002 0.000 0.339 223 Y C -1.535 174.331 175.900 -0.056 0.000 0.996 223 Y CA -1.270 56.816 58.100 -0.024 0.000 1.046 223 Y CB 2.072 40.535 38.460 0.005 0.000 1.226 223 Y HN -0.028 nan 8.280 nan 0.000 0.445 224 T N 4.845 118.910 114.554 -0.815 0.000 2.937 224 T HA 0.716 5.068 4.350 0.002 0.000 0.297 224 T C -0.386 173.789 174.700 -0.875 0.000 0.991 224 T CA -0.486 61.221 62.100 -0.655 0.000 0.990 224 T CB 1.328 70.024 68.868 -0.288 0.000 0.991 224 T HN 0.984 nan 8.240 nan 0.000 0.440 225 G N 2.107 110.493 108.800 -0.689 0.000 2.730 225 G HA2 0.685 4.647 3.960 0.002 0.000 0.289 225 G HA3 0.685 4.647 3.960 0.002 0.000 0.289 225 G C -1.953 172.901 174.900 -0.076 0.000 1.341 225 G CA -1.604 43.301 45.100 -0.325 0.000 0.932 225 G HN 0.394 nan 8.290 nan 0.000 0.481 226 P HA 0.144 nan 4.420 nan 0.000 0.226 226 P C 1.050 178.383 177.300 0.054 0.000 1.153 226 P CA 1.432 64.546 63.100 0.024 0.000 0.777 226 P CB 0.250 31.970 31.700 0.033 0.000 0.794 230 S N 2.616 118.328 115.700 0.019 0.000 2.585 230 S HA 0.469 4.941 4.470 0.002 0.000 0.273 230 S C 0.802 175.414 174.600 0.019 0.000 1.339 230 S CA 0.502 58.713 58.200 0.018 0.000 1.028 230 S CB 0.320 63.526 63.200 0.010 0.000 0.906 230 S HN 0.820 nan 8.310 nan 0.000 0.528 231 D N -1.202 119.211 120.400 0.022 0.000 2.394 231 D HA -0.153 4.489 4.640 0.002 0.000 0.169 231 D C 0.007 176.332 176.300 0.042 0.000 1.214 231 D CA 1.489 55.505 54.000 0.026 0.000 1.131 231 D CB -1.637 39.173 40.800 0.017 0.000 1.157 231 D HN 0.458 nan 8.370 nan 0.000 0.455 232 V N 2.399 122.342 119.914 0.048 0.000 2.421 232 V HA 0.223 4.344 4.120 0.002 0.000 0.271 232 V C 1.259 177.394 176.094 0.069 0.000 1.031 232 V CA -0.103 62.238 62.300 0.069 0.000 1.032 232 V CB 0.904 32.772 31.823 0.075 0.000 1.009 232 V HN 0.187 nan 8.190 nan 0.000 0.477 236 A N 3.848 126.817 122.820 0.248 0.000 2.486 236 A HA 0.910 5.232 4.320 0.002 0.000 0.300 236 A C -0.915 176.796 177.584 0.212 0.000 1.048 236 A CA -0.735 51.418 52.037 0.193 0.000 0.696 236 A CB 1.720 20.877 19.000 0.261 0.000 1.278 236 A HN 0.747 nan 8.150 nan 0.000 0.405 237 R N 0.306 120.842 120.500 0.061 0.000 2.561 237 R HA 0.688 5.030 4.340 0.002 0.000 0.297 237 R C -1.217 174.757 176.300 -0.542 0.000 0.969 237 R CA -0.460 55.536 56.100 -0.173 0.000 0.879 237 R CB 1.778 31.934 30.300 -0.240 0.000 1.178 237 R HN 0.808 nan 8.270 nan 0.000 0.445 238 L N 0.032 121.120 121.223 -0.224 0.000 2.409 238 L HA 0.668 5.009 4.340 0.002 0.000 0.255 238 L C -1.215 175.746 176.870 0.152 0.000 1.027 238 L CA -0.813 53.965 54.840 -0.102 0.000 0.834 238 L CB 2.115 44.182 42.059 0.014 0.000 1.426 238 L HN 0.641 nan 8.230 nan 0.000 0.411 239 N N -0.751 118.004 118.700 0.093 0.000 2.238 239 N HA 0.699 5.440 4.740 0.002 0.000 0.302 239 N C -0.987 174.383 175.510 -0.234 0.000 1.072 239 N CA -0.391 52.614 53.050 -0.074 0.000 0.792 239 N CB 2.524 40.692 38.487 -0.531 0.000 1.425 239 N HN 0.954 nan 8.380 nan 0.000 0.478 243 L N 4.000 125.242 121.223 0.031 0.000 2.371 243 L HA 0.458 4.799 4.340 0.002 0.000 0.262 243 L C -0.678 176.020 176.870 -0.287 0.000 1.054 243 L CA -0.415 54.261 54.840 -0.274 0.000 0.924 243 L CB 0.653 42.490 42.059 -0.371 0.000 1.295 243 L HN 0.296 nan 8.230 nan 0.000 0.441 244 L N 2.408 123.545 121.223 -0.143 0.000 2.265 244 L HA 0.337 4.678 4.340 0.002 0.000 0.289 244 L C 0.260 177.018 176.870 -0.186 0.000 1.033 244 L CA -0.437 54.297 54.840 -0.177 0.000 0.814 244 L CB 1.266 43.164 42.059 -0.267 0.000 1.203 244 L HN 0.403 nan 8.230 nan 0.000 0.423 245 N N 4.378 122.957 118.700 -0.202 0.000 2.605 245 N HA 0.199 4.940 4.740 0.002 0.000 0.258 245 N C -0.771 174.676 175.510 -0.105 0.000 1.156 245 N CA 0.029 53.035 53.050 -0.072 0.000 1.008 245 N CB 0.199 38.695 38.487 0.015 0.000 1.354 245 N HN 0.519 nan 8.380 nan 0.000 0.509 246 R N 0.726 121.138 120.500 -0.146 0.000 2.837 246 R HA 0.356 4.698 4.340 0.002 0.000 0.271 246 R C -0.690 175.607 176.300 -0.005 0.000 0.993 246 R CA -0.986 54.965 56.100 -0.249 0.000 0.931 246 R CB 1.476 31.267 30.300 -0.850 0.000 1.206 246 R HN 0.287 nan 8.270 nan 0.000 0.474 247 S N 0.233 115.956 115.700 0.039 0.000 2.509 247 S HA 0.264 4.736 4.470 0.002 0.000 0.287 247 S C 1.127 175.890 174.600 0.271 0.000 1.248 247 S CA 1.362 59.640 58.200 0.129 0.000 1.089 247 S CB -0.032 63.220 63.200 0.088 0.000 0.900 247 S HN 0.849 nan 8.310 nan 0.000 0.496 248 G N 4.360 113.309 108.800 0.247 0.000 2.176 248 G HA2 -0.239 3.722 3.960 0.002 0.000 0.253 248 G HA3 -0.239 3.722 3.960 0.002 0.000 0.253 248 G C -0.294 174.776 174.900 0.283 0.000 0.979 248 G CA 0.075 45.313 45.100 0.230 0.000 0.641 248 G HN 0.647 nan 8.290 nan 0.000 0.530 249 W N 2.079 123.406 121.300 0.046 0.000 2.308 249 W HA 0.619 5.281 4.660 0.002 0.000 0.311 249 W C -0.637 175.924 176.519 0.069 0.000 1.088 249 W CA -1.111 56.258 57.345 0.039 0.000 1.309 249 W CB 0.898 30.433 29.460 0.125 0.000 1.229 249 W HN -0.029 nan 8.180 nan 0.000 0.427 250 D N 3.336 123.809 120.400 0.122 0.000 2.427 250 D HA 0.120 4.761 4.640 0.002 0.000 0.226 250 D C -0.856 175.463 176.300 0.031 0.000 1.076 250 D CA -0.506 53.554 54.000 0.101 0.000 0.849 250 D CB 0.595 41.407 40.800 0.020 0.000 1.052 250 D HN 0.164 nan 8.370 nan 0.000 0.515 251 Y N 1.477 121.836 120.300 0.099 0.000 2.327 251 Y HA 0.287 4.838 4.550 0.002 0.000 0.336 251 Y C 0.890 176.822 175.900 0.053 0.000 1.035 251 Y CA -0.227 57.922 58.100 0.083 0.000 1.165 251 Y CB 1.222 39.746 38.460 0.106 0.000 1.181 251 Y HN -0.100 nan 8.280 nan 0.000 0.494 252 K N 3.513 124.003 120.400 0.151 0.000 2.378 252 K HA 0.384 4.705 4.320 0.002 0.000 0.252 252 K C -1.657 174.996 176.600 0.089 0.000 0.931 252 K CA -0.851 55.485 56.287 0.081 0.000 0.794 252 K CB 2.070 34.561 32.500 -0.015 0.000 1.181 252 K HN 0.461 nan 8.250 nan 0.000 0.425 253 F N 4.241 124.183 119.950 -0.013 0.000 2.385 253 F HA 0.463 4.992 4.527 0.002 0.000 0.360 253 F C -0.739 175.028 175.800 -0.054 0.000 1.122 253 F CA -0.700 57.295 58.000 -0.007 0.000 1.090 253 F CB 0.492 39.542 39.000 0.084 0.000 1.150 253 F HN 0.332 nan 8.300 nan 0.000 0.472 254 I N 7.517 127.901 120.570 -0.310 0.000 2.406 254 I HA 0.374 4.545 4.170 0.002 0.000 0.290 254 I C -0.668 175.395 176.117 -0.090 0.000 0.999 254 I CA -0.657 60.561 61.300 -0.138 0.000 1.124 254 I CB 1.877 39.793 38.000 -0.141 0.000 1.289 254 I HN 0.400 nan 8.210 nan 0.000 0.441 255 I N 6.311 126.968 120.570 0.145 0.000 2.354 255 I HA 0.466 4.637 4.170 0.002 0.000 0.292 255 I C -0.018 176.155 176.117 0.092 0.000 0.989 255 I CA -0.528 60.890 61.300 0.197 0.000 1.188 255 I CB 1.133 39.301 38.000 0.279 0.000 1.342 255 I HN 0.523 nan 8.210 nan 0.000 0.457 256 R N 2.981 123.518 120.500 0.061 0.000 2.873 256 R HA 0.349 4.690 4.340 0.002 0.000 0.264 256 R C -1.039 175.262 176.300 0.003 0.000 1.026 256 R CA -1.003 55.106 56.100 0.016 0.000 1.002 256 R CB 1.737 32.021 30.300 -0.027 0.000 1.174 256 R HN 0.525 nan 8.270 nan 0.000 0.488 257 D N 0.492 120.863 120.400 -0.048 0.000 2.343 257 D HA 0.148 4.789 4.640 0.002 0.000 0.255 257 D C 0.835 177.057 176.300 -0.130 0.000 1.187 257 D CA -0.006 53.908 54.000 -0.142 0.000 0.875 257 D CB 1.358 42.089 40.800 -0.116 0.000 1.136 257 D HN 0.585 nan 8.370 nan 0.000 0.469 258 A N 4.307 127.027 122.820 -0.167 0.000 2.019 258 A HA -0.222 4.100 4.320 0.002 0.000 0.219 258 A C 1.835 179.361 177.584 -0.097 0.000 1.164 258 A CA 1.174 53.138 52.037 -0.122 0.000 0.644 258 A CB -0.360 18.562 19.000 -0.131 0.000 0.805 258 A HN 0.651 nan 8.150 nan 0.000 0.449 259 N N -1.097 117.540 118.700 -0.104 0.000 2.173 259 N HA -0.067 4.674 4.740 0.002 0.000 0.184 259 N C 1.761 177.236 175.510 -0.059 0.000 1.025 259 N CA 1.918 54.923 53.050 -0.076 0.000 0.852 259 N CB -0.644 37.797 38.487 -0.075 0.000 0.998 259 N HN 0.438 nan 8.380 nan 0.000 0.427 260 T N -0.350 114.169 114.554 -0.058 0.000 3.065 260 T HA 0.081 4.433 4.350 0.002 0.000 0.252 260 T C -0.060 174.616 174.700 -0.041 0.000 1.099 260 T CA 0.111 62.185 62.100 -0.043 0.000 1.063 260 T CB -0.074 68.773 68.868 -0.035 0.000 0.948 260 T HN 0.252 nan 8.240 nan 0.000 0.506 261 E N -0.263 119.907 120.200 -0.049 0.000 3.170 261 E HA -0.190 4.161 4.350 0.002 0.000 0.284 261 E C 0.033 176.609 176.600 -0.040 0.000 0.967 261 E CA 0.221 56.593 56.400 -0.047 0.000 0.919 261 E CB -1.768 27.906 29.700 -0.043 0.000 1.469 261 E HN 0.635 nan 8.360 nan 0.000 0.444 262 A N 1.426 124.225 122.820 -0.034 0.000 2.309 262 A HA 0.333 4.654 4.320 0.002 0.000 0.298 262 A C 0.242 177.815 177.584 -0.018 0.000 1.165 262 A CA -0.307 51.715 52.037 -0.024 0.000 0.821 262 A CB 0.726 19.716 19.000 -0.016 0.000 1.102 262 A HN 0.256 nan 8.150 nan 0.000 0.500 263 E N 1.407 121.596 120.200 -0.019 0.000 2.417 263 E HA 0.192 4.543 4.350 0.002 0.000 0.261 263 E C 0.702 177.299 176.600 -0.005 0.000 1.000 263 E CA 0.276 56.666 56.400 -0.018 0.000 0.919 263 E CB 0.575 30.255 29.700 -0.033 0.000 0.955 263 E HN 0.627 nan 8.360 nan 0.000 0.455 264 V N 2.514 122.420 119.914 -0.012 0.000 3.570 264 V HA 0.369 4.491 4.120 0.002 0.000 0.257 264 V C 0.007 175.989 176.094 -0.187 0.000 1.272 264 V CA -0.238 62.033 62.300 -0.049 0.000 1.079 264 V CB -0.272 31.553 31.823 0.003 0.000 0.829 264 V HN 0.687 nan 8.190 nan 0.000 0.454 265 W N -0.439 120.634 121.300 -0.378 0.000 3.363 265 W HA 0.710 5.371 4.660 0.002 0.000 0.306 265 W C -1.191 175.271 176.519 -0.094 0.000 1.253 265 W CA 0.018 57.159 57.345 -0.340 0.000 1.195 265 W CB 1.668 30.707 29.460 -0.702 0.000 1.366 265 W HN -0.025 nan 8.180 nan 0.000 0.551 266 S N 3.845 119.141 115.700 -0.674 0.000 2.533 266 S HA 0.744 5.215 4.470 0.002 0.000 0.271 266 S C -2.288 171.840 174.600 -0.786 0.000 1.143 266 S CA -0.350 57.508 58.200 -0.570 0.000 0.891 266 S CB 0.988 64.032 63.200 -0.260 0.000 1.105 266 S HN 0.463 nan 8.310 nan 0.000 0.468 267 Y N 2.397 122.264 120.300 -0.721 0.000 2.571 267 Y HA 0.456 5.007 4.550 0.002 0.000 0.341 267 Y C -0.321 175.492 175.900 -0.143 0.000 1.076 267 Y CA -0.825 56.981 58.100 -0.489 0.000 1.029 267 Y CB 1.420 39.517 38.460 -0.605 0.000 1.308 267 Y HN 0.728 nan 8.280 nan 0.000 0.461 268 N N 3.543 122.146 118.700 -0.161 0.000 2.427 268 N HA 0.039 4.780 4.740 0.002 0.000 0.269 268 N C -0.405 175.223 175.510 0.197 0.000 1.235 268 N CA 0.152 53.208 53.050 0.010 0.000 0.934 268 N CB 0.189 38.638 38.487 -0.063 0.000 1.121 268 N HN 0.726 nan 8.380 nan 0.000 0.480 272 L N 1.581 122.968 121.223 0.274 0.000 2.083 272 L HA 0.072 4.413 4.340 0.002 0.000 0.209 272 L C 2.096 179.056 176.870 0.150 0.000 1.083 272 L CA 1.453 56.404 54.840 0.185 0.000 0.752 272 L CB -0.474 41.688 42.059 0.171 0.000 0.899 272 L HN 0.277 nan 8.230 nan 0.000 0.433 273 L N -0.952 120.405 121.223 0.223 0.000 2.418 273 L HA -0.039 4.302 4.340 0.002 0.000 0.218 273 L C 2.615 179.780 176.870 0.491 0.000 1.125 273 L CA 0.783 55.823 54.840 0.333 0.000 0.835 273 L CB -0.366 41.784 42.059 0.152 0.000 0.953 273 L HN 0.319 nan 8.230 nan 0.000 0.454 274 S N -0.325 115.517 115.700 0.238 0.000 2.470 274 S HA 0.084 4.555 4.470 0.002 0.000 0.225 274 S C 0.945 175.512 174.600 -0.056 0.000 1.006 274 S CA -0.178 57.972 58.200 -0.083 0.000 0.934 274 S CB -0.429 62.443 63.200 -0.545 0.000 0.778 274 S HN 0.220 nan 8.310 nan 0.000 0.517 275 I N 2.436 122.990 120.570 -0.026 0.000 2.598 275 I HA 0.256 4.428 4.170 0.002 0.000 0.284 275 I C 1.283 177.297 176.117 -0.171 0.000 1.140 275 I CA 0.310 61.525 61.300 -0.142 0.000 1.420 275 I CB 0.398 38.273 38.000 -0.210 0.000 1.387 275 I HN 0.410 nan 8.210 nan 0.000 0.553 276 A N 4.460 127.167 122.820 -0.188 0.000 2.829 276 A HA -0.258 4.063 4.320 0.002 0.000 0.267 276 A C 0.856 178.407 177.584 -0.055 0.000 1.370 276 A CA 1.443 53.429 52.037 -0.086 0.000 0.900 276 A CB -1.903 17.038 19.000 -0.099 0.000 1.044 276 A HN 0.901 nan 8.150 nan 0.000 0.691 277 R N -0.294 120.150 120.500 -0.093 0.000 2.641 277 R HA 0.533 4.875 4.340 0.002 0.000 0.269 277 R C -2.419 173.732 176.300 -0.249 0.000 1.074 277 R CA -0.751 55.214 56.100 -0.225 0.000 1.133 277 R CB -0.226 29.821 30.300 -0.422 0.000 1.029 277 R HN 0.262 nan 8.270 nan 0.000 0.488 278 P HA 0.010 nan 4.420 nan 0.000 0.275 278 P C 0.146 177.332 177.300 -0.191 0.000 1.227 278 P CA -0.521 62.478 63.100 -0.169 0.000 0.781 278 P CB 1.228 32.882 31.700 -0.077 0.000 0.906 279 V N -1.081 118.775 119.914 -0.096 0.000 3.477 279 V HA 0.306 4.427 4.120 0.002 0.000 0.297 279 V C 0.135 176.211 176.094 -0.029 0.000 1.433 279 V CA 0.098 62.361 62.300 -0.062 0.000 1.052 279 V CB -0.273 31.519 31.823 -0.052 0.000 0.895 279 V HN 0.341 nan 8.190 nan 0.000 0.438 280 S N 1.178 116.858 115.700 -0.034 0.000 2.500 280 S HA 0.657 5.128 4.470 0.002 0.000 0.301 280 S C -0.125 174.437 174.600 -0.064 0.000 1.092 280 S CA -0.761 57.409 58.200 -0.049 0.000 1.030 280 S CB 2.100 65.255 63.200 -0.074 0.000 1.031 280 S HN 0.478 nan 8.310 nan 0.000 0.483 281 R N 0.265 120.686 120.500 -0.132 0.000 2.747 281 R HA 0.148 4.490 4.340 0.002 0.000 0.278 281 R C 0.795 176.782 176.300 -0.522 0.000 1.153 281 R CA -0.367 55.483 56.100 -0.415 0.000 1.206 281 R CB 0.134 30.229 30.300 -0.341 0.000 1.161 281 R HN 0.758 nan 8.270 nan 0.000 0.589 282 Y N 1.557 121.209 120.300 -1.080 0.000 2.224 282 Y HA -0.214 4.338 4.550 0.002 0.000 0.289 282 Y C 1.665 177.389 175.900 -0.293 0.000 1.146 282 Y CA 2.252 60.030 58.100 -0.535 0.000 1.182 282 Y CB -0.040 38.159 38.460 -0.435 0.000 0.983 282 Y HN 0.662 nan 8.280 nan 0.000 0.524 283 D N -1.558 118.743 120.400 -0.164 0.000 2.340 283 D HA 0.121 4.762 4.640 0.002 0.000 0.220 283 D C 1.745 177.966 176.300 -0.132 0.000 1.039 283 D CA 0.804 54.740 54.000 -0.106 0.000 0.866 283 D CB -0.318 40.461 40.800 -0.035 0.000 0.913 283 D HN 0.424 nan 8.370 nan 0.000 0.523 284 G N 0.162 108.861 108.800 -0.167 0.000 2.199 284 G HA2 -0.284 3.677 3.960 0.002 0.000 0.254 284 G HA3 -0.284 3.677 3.960 0.002 0.000 0.254 284 G C 0.545 175.394 174.900 -0.085 0.000 0.982 284 G CA 0.488 45.513 45.100 -0.126 0.000 0.632 284 G HN 0.792 nan 8.290 nan 0.000 0.529 285 T N -1.139 113.369 114.554 -0.076 0.000 2.860 285 T HA 0.502 4.854 4.350 0.002 0.000 0.299 285 T C 0.374 175.056 174.700 -0.029 0.000 1.045 285 T CA 0.331 62.407 62.100 -0.039 0.000 1.071 285 T CB 1.888 70.743 68.868 -0.020 0.000 0.985 285 T HN 0.511 nan 8.240 nan 0.000 0.537 286 E N 0.356 120.553 120.200 -0.005 0.000 2.452 286 E HA 0.071 4.423 4.350 0.002 0.000 0.261 286 E C -0.828 175.794 176.600 0.038 0.000 0.987 286 E CA -0.548 55.859 56.400 0.011 0.000 0.926 286 E CB 0.299 30.010 29.700 0.020 0.000 0.934 286 E HN 0.562 nan 8.360 nan 0.000 0.452 287 L N 7.915 129.167 121.223 0.049 0.000 2.272 287 L HA 0.382 4.723 4.340 0.002 0.000 0.284 287 L C -2.457 174.485 176.870 0.120 0.000 1.045 287 L CA -2.047 52.852 54.840 0.100 0.000 0.842 287 L CB 0.885 43.016 42.059 0.120 0.000 1.224 287 L HN 0.422 nan 8.230 nan 0.000 0.430 288 P HA -0.034 nan 4.420 nan 0.000 0.268 288 P C 0.415 177.865 177.300 0.249 0.000 1.208 288 P CA 0.005 63.202 63.100 0.162 0.000 0.777 288 P CB 0.365 32.146 31.700 0.136 0.000 0.875 289 F N 2.084 122.094 119.950 0.100 0.000 2.134 289 F HA -0.200 4.328 4.527 0.002 0.000 0.299 289 F C 2.210 178.117 175.800 0.178 0.000 1.097 289 F CA 1.838 59.930 58.000 0.154 0.000 1.264 289 F CB -0.681 38.382 39.000 0.105 0.000 1.001 289 F HN 0.263 nan 8.300 nan 0.000 0.479 290 Q N 0.784 120.622 119.800 0.063 0.000 2.084 290 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 290 Q C 2.271 178.269 176.000 -0.004 0.000 0.978 290 Q CA 2.176 57.937 55.803 -0.070 0.000 0.844 290 Q CB -0.581 28.148 28.738 -0.015 0.000 0.898 290 Q HN 0.630 nan 8.270 nan 0.000 0.426 291 E N -1.419 118.831 120.200 0.084 0.000 2.110 291 E HA -0.235 4.117 4.350 0.002 0.000 0.193 291 E C 1.721 178.311 176.600 -0.016 0.000 0.988 291 E CA 1.101 57.540 56.400 0.066 0.000 0.804 291 E CB -0.303 29.459 29.700 0.104 0.000 0.745 291 E HN 0.541 nan 8.360 nan 0.000 0.458 292 Y N 1.193 121.468 120.300 -0.042 0.000 2.145 292 Y HA -0.203 4.349 4.550 0.002 0.000 0.286 292 Y C 1.883 177.790 175.900 0.011 0.000 1.145 292 Y CA 1.629 59.717 58.100 -0.020 0.000 1.148 292 Y CB -0.350 38.180 38.460 0.116 0.000 0.981 292 Y HN 0.028 nan 8.280 nan 0.000 0.507 293 L N -0.179 120.957 121.223 -0.145 0.000 2.046 293 L HA -0.235 4.107 4.340 0.002 0.000 0.208 293 L C 2.131 178.987 176.870 -0.023 0.000 1.077 293 L CA 1.641 56.407 54.840 -0.124 0.000 0.747 293 L CB -0.559 41.287 42.059 -0.355 0.000 0.896 293 L HN 0.244 nan 8.230 nan 0.000 0.432 294 D N -0.355 120.015 120.400 -0.050 0.000 2.120 294 D HA -0.096 4.546 4.640 0.002 0.000 0.202 294 D C 2.364 178.631 176.300 -0.055 0.000 0.972 294 D CA 0.938 54.956 54.000 0.029 0.000 0.837 294 D CB -0.025 40.901 40.800 0.211 0.000 0.989 294 D HN 0.243 nan 8.370 nan 0.000 0.469 295 R N 0.175 120.507 120.500 -0.280 0.000 2.075 295 R HA -0.061 4.281 4.340 0.002 0.000 0.232 295 R C 1.076 177.158 176.300 -0.363 0.000 1.126 295 R CA 0.536 56.383 56.100 -0.421 0.000 0.963 295 R CB -0.127 29.820 30.300 -0.588 0.000 0.858 295 R HN 0.070 nan 8.270 nan 0.000 0.435 296 Q N 0.423 119.932 119.800 -0.485 0.000 2.304 296 Q HA 0.016 4.357 4.340 0.002 0.000 0.260 296 Q C 0.297 175.947 176.000 -0.583 0.000 0.965 296 Q CA 0.135 55.479 55.803 -0.766 0.000 0.898 296 Q CB 1.370 29.196 28.738 -1.519 0.000 1.196 296 Q HN 0.155 nan 8.270 nan 0.000 0.402 297 S N 1.607 116.977 115.700 -0.550 0.000 2.649 297 S HA 0.279 4.751 4.470 0.002 0.000 0.246 297 S C -0.138 174.291 174.600 -0.284 0.000 1.057 297 S CA -0.358 57.683 58.200 -0.265 0.000 1.051 297 S CB 0.363 63.412 63.200 -0.251 0.000 1.018 297 S HN 0.510 nan 8.310 nan 0.000 0.569 298 E N 0.923 120.777 120.200 -0.575 0.000 2.186 298 E HA 0.531 4.883 4.350 0.002 0.000 0.255 298 E C -1.997 174.219 176.600 -0.640 0.000 0.881 298 E CA -0.365 55.794 56.400 -0.401 0.000 0.752 298 E CB 0.727 30.293 29.700 -0.224 0.000 1.176 298 E HN 0.457 nan 8.360 nan 0.000 0.421 299 W N 2.979 124.049 121.300 -0.383 0.000 2.606 299 W HA 0.526 5.187 4.660 0.002 0.000 0.332 299 W C -0.076 176.321 176.519 -0.203 0.000 1.052 299 W CA -0.768 56.340 57.345 -0.394 0.000 1.223 299 W CB 1.192 30.154 29.460 -0.829 0.000 1.383 299 W HN 0.257 nan 8.180 nan 0.000 0.524 300 N N 3.276 122.034 118.700 0.098 0.000 2.354 300 N HA 0.529 5.270 4.740 0.002 0.000 0.287 300 N C -1.571 173.942 175.510 0.005 0.000 1.016 300 N CA -0.662 52.416 53.050 0.048 0.000 0.871 300 N CB 2.038 40.517 38.487 -0.014 0.000 1.299 300 N HN 0.315 nan 8.380 nan 0.000 0.482 301 L N 2.094 123.287 121.223 -0.051 0.000 2.415 301 L HA 0.453 4.794 4.340 0.002 0.000 0.268 301 L C -0.730 175.881 176.870 -0.432 0.000 0.984 301 L CA -0.840 53.795 54.840 -0.342 0.000 0.853 301 L CB 2.001 43.826 42.059 -0.390 0.000 1.215 301 L HN 0.113 nan 8.230 nan 0.000 0.419 302 V N 3.507 123.126 119.914 -0.492 0.000 2.334 302 V HA 0.415 4.537 4.120 0.002 0.000 0.281 302 V C -0.359 175.443 176.094 -0.487 0.000 1.016 302 V CA -0.349 61.767 62.300 -0.308 0.000 0.832 302 V CB 1.138 32.868 31.823 -0.154 0.000 0.999 302 V HN 0.347 nan 8.190 nan 0.000 0.439 303 F N 2.267 122.154 119.950 -0.105 0.000 2.420 303 F HA 0.521 5.050 4.527 0.002 0.000 0.342 303 F C 0.734 176.488 175.800 -0.077 0.000 1.113 303 F CA -0.372 57.542 58.000 -0.143 0.000 1.059 303 F CB 1.852 40.754 39.000 -0.163 0.000 1.128 303 F HN 0.358 nan 8.300 nan 0.000 0.475 304 T N 4.547 119.119 114.554 0.030 0.000 2.772 304 T HA 0.583 4.935 4.350 0.002 0.000 0.288 304 T C -0.873 173.877 174.700 0.084 0.000 0.994 304 T CA -0.616 61.519 62.100 0.059 0.000 0.951 304 T CB 0.086 68.977 68.868 0.037 0.000 0.933 304 T HN 0.527 nan 8.240 nan 0.000 0.447 305 V N 3.543 123.501 119.914 0.073 0.000 2.732 305 V HA 0.858 4.980 4.120 0.002 0.000 0.310 305 V C -0.336 175.784 176.094 0.043 0.000 1.053 305 V CA -0.787 61.511 62.300 -0.003 0.000 0.957 305 V CB 1.699 33.457 31.823 -0.108 0.000 1.018 305 V HN 0.565 nan 8.190 nan 0.000 0.452 306 V N 4.664 124.537 119.914 -0.068 0.000 2.394 306 V HA 0.599 4.720 4.120 0.002 0.000 0.282 306 V C 0.189 176.197 176.094 -0.144 0.000 1.031 306 V CA -0.156 62.104 62.300 -0.066 0.000 0.881 306 V CB 0.754 32.485 31.823 -0.154 0.000 0.982 306 V HN 1.204 nan 8.190 nan 0.000 0.451 311 G N -1.097 107.733 108.800 0.050 0.000 2.570 311 G HA2 0.606 4.567 3.960 0.002 0.000 0.686 311 G HA3 0.606 4.567 3.960 0.002 0.000 0.686 311 G C 0.520 175.473 174.900 0.089 0.000 1.257 311 G CA 0.972 46.113 45.100 0.069 0.000 0.846 311 G HN 2.491 nan 8.290 nan 0.000 0.627 312 G N -0.983 107.901 108.800 0.139 0.000 2.895 312 G HA2 0.378 4.339 3.960 0.002 0.000 0.686 312 G HA3 0.378 4.339 3.960 0.002 0.000 0.686 312 G C -0.111 174.937 174.900 0.247 0.000 1.108 312 G CA 0.175 45.389 45.100 0.191 0.000 0.761 312 G HN 2.148 nan 8.290 nan 0.000 0.611 313 F N 2.577 122.650 119.950 0.206 0.000 2.623 313 F HA 0.384 4.913 4.527 0.002 0.000 0.383 313 F C 1.244 177.098 175.800 0.091 0.000 1.077 313 F CA 0.855 58.949 58.000 0.156 0.000 1.268 313 F CB 0.712 39.832 39.000 0.200 0.000 1.053 313 F HN 0.622 nan 8.300 nan 0.000 0.571 314 L N 3.348 124.134 121.223 -0.728 0.000 3.031 314 L HA 0.360 4.702 4.340 0.002 0.000 0.167 314 L C -0.349 176.073 176.870 -0.747 0.000 1.203 314 L CA 0.526 55.069 54.840 -0.496 0.000 0.857 314 L CB -0.443 41.460 42.059 -0.261 0.000 1.368 314 L HN 0.678 nan 8.230 nan 0.000 0.534 315 Q N -0.038 119.308 119.800 -0.757 0.000 2.413 315 Q HA 0.578 4.920 4.340 0.002 0.000 0.276 315 Q C -1.704 173.998 176.000 -0.497 0.000 1.099 315 Q CA -0.556 54.916 55.803 -0.552 0.000 0.814 315 Q CB 2.678 31.178 28.738 -0.397 0.000 1.379 315 Q HN 0.343 nan 8.270 nan 0.000 0.436 316 I N 1.137 121.562 120.570 -0.242 0.000 2.802 316 I HA 0.810 4.981 4.170 0.002 0.000 0.298 316 I C -1.094 175.072 176.117 0.081 0.000 1.176 316 I CA -0.545 60.680 61.300 -0.125 0.000 1.025 316 I CB 2.204 39.943 38.000 -0.436 0.000 1.243 316 I HN 0.747 nan 8.210 nan 0.000 0.424 317 G N 6.298 115.097 108.800 -0.003 0.000 2.694 317 G HA2 0.655 4.616 3.960 0.002 0.000 0.290 317 G HA3 0.655 4.616 3.960 0.002 0.000 0.290 317 G C -1.483 173.254 174.900 -0.272 0.000 1.386 317 G CA -0.750 44.216 45.100 -0.223 0.000 0.872 317 G HN 0.735 nan 8.290 nan 0.000 0.475 318 I N -1.110 119.285 120.570 -0.292 0.000 2.404 318 I HA 0.671 4.842 4.170 0.002 0.000 0.293 318 I C -0.594 175.374 176.117 -0.248 0.000 0.992 318 I CA -1.205 59.873 61.300 -0.370 0.000 1.149 318 I CB 2.044 39.765 38.000 -0.465 0.000 1.315 318 I HN 0.109 nan 8.210 nan 0.000 0.446 319 V N 6.693 126.450 119.914 -0.261 0.000 2.427 319 V HA 0.203 4.324 4.120 0.002 0.000 0.268 319 V C 0.270 176.257 176.094 -0.178 0.000 1.046 319 V CA -0.346 61.839 62.300 -0.192 0.000 0.970 319 V CB 1.184 32.908 31.823 -0.165 0.000 1.001 319 V HN 0.592 nan 8.190 nan 0.000 0.476 320 V N 5.878 125.689 119.914 -0.172 0.000 2.305 320 V HA 0.705 4.827 4.120 0.002 0.000 0.275 320 V C 0.949 176.691 176.094 -0.585 0.000 1.020 320 V CA 0.712 62.854 62.300 -0.262 0.000 0.811 320 V CB 0.359 32.148 31.823 -0.057 0.000 1.031 320 V HN 1.195 nan 8.190 nan 0.000 0.439 321 G N 4.993 113.534 108.800 -0.433 0.000 2.601 321 G HA2 -0.382 3.579 3.960 0.002 0.000 0.306 321 G HA3 -0.382 3.579 3.960 0.002 0.000 0.306 321 G C 1.068 175.742 174.900 -0.377 0.000 1.172 321 G CA 0.982 45.810 45.100 -0.454 0.000 0.966 321 G HN 0.800 nan 8.290 nan 0.000 0.542 322 T N 1.029 115.310 114.554 -0.455 0.000 3.069 322 T HA 0.449 4.801 4.350 0.002 0.000 0.252 322 T C 0.388 175.067 174.700 -0.035 0.000 1.053 322 T CA 1.027 63.016 62.100 -0.186 0.000 0.964 322 T CB -0.167 68.654 68.868 -0.077 0.000 1.005 322 T HN 0.839 nan 8.240 nan 0.000 0.532 323 W N 0.470 121.718 121.300 -0.087 0.000 2.736 323 W HA 0.789 5.450 4.660 0.002 0.000 0.355 323 W C -1.394 174.975 176.519 -0.250 0.000 1.102 323 W CA -1.766 55.487 57.345 -0.154 0.000 1.164 323 W CB 0.406 29.761 29.460 -0.175 0.000 1.422 323 W HN -0.185 nan 8.180 nan 0.000 0.572 324 I N 2.512 123.034 120.570 -0.080 0.000 2.404 324 I HA 0.162 4.333 4.170 0.002 0.000 0.293 324 I C -0.159 175.602 176.117 -0.595 0.000 0.992 324 I CA -1.172 59.859 61.300 -0.449 0.000 1.149 324 I CB 1.109 38.566 38.000 -0.906 0.000 1.315 324 I HN 0.422 nan 8.210 nan 0.000 0.446 325 H N 5.480 124.366 119.070 -0.308 0.000 2.787 325 H HA 0.131 4.688 4.556 0.002 0.000 0.275 325 H C -1.018 174.193 175.328 -0.194 0.000 1.183 325 H CA -0.498 55.456 56.048 -0.158 0.000 1.290 325 H CB 0.257 29.998 29.762 -0.036 0.000 1.438 325 H HN 0.500 nan 8.280 nan 0.000 0.487 326 W N 3.890 125.241 121.300 0.085 0.000 2.210 326 W HA 0.184 4.846 4.660 0.002 0.000 0.330 326 W C 0.087 176.658 176.519 0.086 0.000 1.334 326 W CA -0.511 56.862 57.345 0.047 0.000 1.227 326 W CB 0.533 30.066 29.460 0.122 0.000 1.178 326 W HN 0.358 nan 8.180 nan 0.000 0.560 327 L N 4.260 125.599 121.223 0.193 0.000 2.294 327 L HA 0.268 4.609 4.340 0.002 0.000 0.283 327 L C -0.168 176.752 176.870 0.084 0.000 1.015 327 L CA -0.586 54.345 54.840 0.152 0.000 0.831 327 L CB 0.778 42.805 42.059 -0.052 0.000 1.217 327 L HN 0.622 nan 8.230 nan 0.000 0.420 328 H N 1.355 120.699 119.070 0.457 0.000 3.230 328 H HA 0.357 4.914 4.556 0.002 0.000 0.259 328 H C 0.893 176.427 175.328 0.344 0.000 1.195 328 H CA 0.255 56.526 56.048 0.373 0.000 1.112 328 H CB 1.148 31.044 29.762 0.224 0.000 1.638 328 H HN 0.787 nan 8.280 nan 0.000 0.624 331 E N 0.000 120.254 120.200 0.090 0.000 2.725 331 E HA 0.000 4.351 4.350 0.002 0.000 0.291 331 E CA 0.000 56.441 56.400 0.069 0.000 0.976 331 E CB 0.000 29.745 29.700 0.074 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440