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 1r1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 I N -2.634 117.916 120.570 -0.034 0.000 2.892 2 I HA 0.760 4.928 4.170 -0.003 0.000 0.306 2 I C -0.612 175.453 176.117 -0.087 0.000 1.078 2 I CA -0.626 60.630 61.300 -0.074 0.000 1.032 2 I CB 2.534 40.444 38.000 -0.151 0.000 1.229 2 I HN 0.065 nan 8.210 nan 0.000 0.435 3 T N 3.411 117.940 114.554 -0.042 0.000 2.791 3 T HA 0.487 4.835 4.350 -0.003 0.000 0.288 3 T C -0.314 174.432 174.700 0.077 0.000 0.999 3 T CA -0.365 61.750 62.100 0.026 0.000 0.952 3 T CB 1.407 70.339 68.868 0.106 0.000 0.938 3 T HN 0.384 nan 8.240 nan 0.000 0.444 4 V N 4.280 124.225 119.914 0.052 0.000 2.427 4 V HA 0.344 4.463 4.120 -0.003 0.000 0.286 4 V C -0.808 175.503 176.094 0.361 0.000 1.034 4 V CA -0.853 61.532 62.300 0.142 0.000 0.893 4 V CB 0.882 32.679 31.823 -0.042 0.000 0.982 4 V HN 0.716 nan 8.190 nan 0.000 0.452 5 Y N 3.719 124.134 120.300 0.192 0.000 2.425 5 Y HA 0.361 4.909 4.550 -0.003 0.000 0.347 5 Y C 0.445 176.518 175.900 0.289 0.000 0.976 5 Y CA -0.972 57.288 58.100 0.266 0.000 1.190 5 Y CB 0.816 39.500 38.460 0.373 0.000 1.136 5 Y HN 0.711 nan 8.280 nan 0.000 0.517 6 N N 1.336 120.191 118.700 0.259 0.000 2.417 6 N HA 0.415 5.153 4.740 -0.003 0.000 0.274 6 N C 0.567 176.117 175.510 0.067 0.000 0.987 6 N CA -0.221 52.939 53.050 0.183 0.000 0.912 6 N CB 1.265 39.882 38.487 0.216 0.000 1.177 6 N HN 0.705 nan 8.380 nan 0.000 0.490 7 G N 1.739 110.504 108.800 -0.058 0.000 3.159 7 G HA2 -0.008 3.951 3.960 -0.003 0.000 0.232 7 G HA3 -0.008 3.951 3.960 -0.003 0.000 0.232 7 G C 0.424 175.230 174.900 -0.157 0.000 1.116 7 G CA -0.002 45.054 45.100 -0.073 0.000 0.767 7 G HN 0.576 nan 8.290 nan 0.000 0.547 8 Q N 0.277 119.925 119.800 -0.253 0.000 2.316 8 Q HA 0.268 4.606 4.340 -0.003 0.000 0.215 8 Q C 0.075 176.033 176.000 -0.069 0.000 1.020 8 Q CA -0.730 54.894 55.803 -0.298 0.000 0.970 8 Q CB 0.251 28.605 28.738 -0.640 0.000 1.187 8 Q HN 0.464 nan 8.270 nan 0.000 0.546 9 H N 1.820 120.787 119.070 -0.173 0.000 2.964 9 H HA -0.024 4.530 4.556 -0.003 0.000 0.328 9 H C 0.680 175.998 175.328 -0.016 0.000 1.030 9 H CA -0.451 55.544 56.048 -0.088 0.000 1.445 9 H CB 0.901 30.595 29.762 -0.113 0.000 1.449 9 H HN 0.548 nan 8.280 nan 0.000 0.581 10 K N 4.079 124.652 120.400 0.289 0.000 2.160 10 K HA -0.223 4.096 4.320 -0.003 0.000 0.206 10 K C 1.699 178.262 176.600 -0.062 0.000 1.047 10 K CA 1.592 57.943 56.287 0.107 0.000 0.930 10 K CB -0.077 32.507 32.500 0.139 0.000 0.720 10 K HN 0.784 nan 8.250 nan 0.000 0.450 11 E N -0.584 119.364 120.200 -0.421 0.000 2.072 11 E HA -0.098 4.250 4.350 -0.003 0.000 0.190 11 E C 1.786 178.254 176.600 -0.220 0.000 0.982 11 E CA 0.873 57.022 56.400 -0.417 0.000 0.803 11 E CB -0.006 29.236 29.700 -0.764 0.000 0.755 11 E HN 0.274 nan 8.360 nan 0.000 0.453 12 A N 1.179 123.865 122.820 -0.223 0.000 1.898 12 A HA -0.057 4.262 4.320 -0.003 0.000 0.216 12 A C 2.362 180.022 177.584 0.127 0.000 1.181 12 A CA 1.687 53.710 52.037 -0.023 0.000 0.620 12 A CB -0.698 18.291 19.000 -0.020 0.000 0.819 12 A HN 0.392 nan 8.150 nan 0.000 0.442 13 A N -1.068 121.863 122.820 0.185 0.000 1.898 13 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 13 A C 2.139 179.831 177.584 0.180 0.000 1.181 13 A CA 2.005 54.236 52.037 0.322 0.000 0.620 13 A CB -0.517 18.688 19.000 0.341 0.000 0.819 13 A HN 0.518 nan 8.150 nan 0.000 0.442 14 Q N -0.040 119.821 119.800 0.103 0.000 2.096 14 Q HA -0.105 4.234 4.340 -0.003 0.000 0.204 14 Q C 2.092 178.147 176.000 0.091 0.000 0.982 14 Q CA 2.241 58.090 55.803 0.076 0.000 0.850 14 Q CB -0.595 28.164 28.738 0.035 0.000 0.901 14 Q HN 0.581 nan 8.270 nan 0.000 0.422 15 A N -0.687 122.186 122.820 0.088 0.000 1.865 15 A HA -0.174 4.145 4.320 -0.003 0.000 0.217 15 A C 2.264 179.945 177.584 0.163 0.000 1.191 15 A CA 1.905 54.006 52.037 0.106 0.000 0.623 15 A CB -1.046 18.009 19.000 0.092 0.000 0.826 15 A HN 0.277 nan 8.150 nan 0.000 0.444 16 V N -0.052 119.973 119.914 0.185 0.000 2.343 16 V HA -0.251 3.868 4.120 -0.003 0.000 0.247 16 V C 3.024 179.297 176.094 0.298 0.000 1.051 16 V CA 1.983 64.436 62.300 0.255 0.000 1.036 16 V CB -1.424 30.472 31.823 0.121 0.000 0.654 16 V HN 0.634 nan 8.190 nan 0.000 0.451 17 A N -0.042 122.923 122.820 0.241 0.000 1.877 17 A HA -0.241 4.078 4.320 -0.003 0.000 0.216 17 A C 2.058 179.751 177.584 0.182 0.000 1.186 17 A CA 2.019 54.187 52.037 0.219 0.000 0.620 17 A CB -0.585 18.482 19.000 0.112 0.000 0.822 17 A HN 0.543 nan 8.150 nan 0.000 0.443 18 D N -0.050 120.428 120.400 0.130 0.000 2.123 18 D HA -0.009 4.629 4.640 -0.003 0.000 0.200 18 D C 2.267 178.612 176.300 0.075 0.000 0.976 18 D CA 1.423 55.474 54.000 0.084 0.000 0.831 18 D CB -0.417 40.423 40.800 0.067 0.000 0.974 18 D HN 0.409 nan 8.370 nan 0.000 0.469 19 A N 0.761 123.660 122.820 0.130 0.000 1.933 19 A HA -0.182 4.137 4.320 -0.003 0.000 0.218 19 A C 2.057 179.627 177.584 -0.024 0.000 1.175 19 A CA 0.939 53.068 52.037 0.153 0.000 0.628 19 A CB -0.953 18.251 19.000 0.340 0.000 0.814 19 A HN 0.235 nan 8.150 nan 0.000 0.444 20 F N 1.491 121.212 119.950 -0.382 0.000 2.095 20 F HA -0.158 4.367 4.527 -0.003 0.000 0.298 20 F C 2.387 177.961 175.800 -0.378 0.000 1.104 20 F CA 2.302 59.803 58.000 -0.833 0.000 1.232 20 F CB -0.803 37.900 39.000 -0.496 0.000 0.987 20 F HN 0.197 nan 8.300 nan 0.000 0.475 21 T N 0.922 115.339 114.554 -0.228 0.000 2.833 21 T HA -0.149 4.199 4.350 -0.003 0.000 0.269 21 T C 2.063 176.625 174.700 -0.231 0.000 1.054 21 T CA 1.479 63.425 62.100 -0.255 0.000 1.135 21 T CB -0.229 68.595 68.868 -0.074 0.000 0.869 21 T HN 0.289 nan 8.240 nan 0.000 0.466 22 R N 0.905 121.315 120.500 -0.150 0.000 2.073 22 R HA 0.111 4.449 4.340 -0.003 0.000 0.229 22 R C 2.849 179.075 176.300 -0.123 0.000 1.120 22 R CA 1.206 57.248 56.100 -0.096 0.000 0.967 22 R CB -0.440 29.843 30.300 -0.028 0.000 0.862 22 R HN 0.342 nan 8.270 nan 0.000 0.436 23 A N 0.531 123.254 122.820 -0.161 0.000 1.972 23 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 23 A C 2.097 179.555 177.584 -0.209 0.000 1.169 23 A CA 2.116 54.075 52.037 -0.129 0.000 0.635 23 A CB -0.366 18.602 19.000 -0.053 0.000 0.810 23 A HN 0.525 nan 8.150 nan 0.000 0.446 24 T N -6.807 107.514 114.554 -0.388 0.000 3.075 24 T HA 0.457 4.805 4.350 -0.003 0.000 0.251 24 T C 1.364 175.894 174.700 -0.284 0.000 0.979 24 T CA 1.125 63.005 62.100 -0.367 0.000 1.033 24 T CB 0.369 68.886 68.868 -0.584 0.000 1.104 24 T HN 1.709 nan 8.240 nan 0.000 0.473 25 G N 1.598 110.208 108.800 -0.316 0.000 2.154 25 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.186 25 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.186 25 G C -0.120 174.673 174.900 -0.179 0.000 1.000 25 G CA -0.195 44.788 45.100 -0.194 0.000 0.664 25 G HN 0.652 nan 8.290 nan 0.000 0.513 26 I N 1.017 121.422 120.570 -0.274 0.000 2.331 26 I HA 0.359 4.527 4.170 -0.003 0.000 0.292 26 I C 0.334 176.435 176.117 -0.027 0.000 0.998 26 I CA -0.794 60.427 61.300 -0.131 0.000 1.267 26 I CB 1.242 39.195 38.000 -0.078 0.000 1.386 26 I HN -0.104 nan 8.210 nan 0.000 0.476 27 K N 4.937 125.335 120.400 -0.002 0.000 2.298 27 K HA 0.391 4.709 4.320 -0.003 0.000 0.280 27 K C -0.802 175.803 176.600 0.008 0.000 1.032 27 K CA -0.199 56.092 56.287 0.006 0.000 0.958 27 K CB 1.134 33.629 32.500 -0.008 0.000 0.978 27 K HN 0.301 nan 8.250 nan 0.000 0.472 28 V N 3.917 123.820 119.914 -0.018 0.000 2.325 28 V HA 0.193 4.311 4.120 -0.003 0.000 0.280 28 V C 0.049 176.089 176.094 -0.091 0.000 1.016 28 V CA -0.920 61.303 62.300 -0.127 0.000 0.818 28 V CB 0.955 32.600 31.823 -0.296 0.000 1.019 28 V HN 0.653 nan 8.190 nan 0.000 0.434 29 K N 4.342 124.704 120.400 -0.064 0.000 2.230 29 K HA 0.519 4.837 4.320 -0.003 0.000 0.253 29 K C -1.024 175.561 176.600 -0.025 0.000 1.008 29 K CA -0.274 55.997 56.287 -0.027 0.000 0.910 29 K CB 0.718 33.216 32.500 -0.004 0.000 0.994 29 K HN 0.538 nan 8.250 nan 0.000 0.495 30 L N 2.729 123.950 121.223 -0.004 0.000 2.410 30 L HA 0.269 4.608 4.340 -0.003 0.000 0.270 30 L C -1.142 175.717 176.870 -0.017 0.000 0.983 30 L CA -0.940 53.907 54.840 0.011 0.000 0.822 30 L CB 2.009 44.085 42.059 0.030 0.000 1.285 30 L HN 0.714 nan 8.230 nan 0.000 0.409 31 N N 1.445 120.112 118.700 -0.054 0.000 2.564 31 N HA 0.310 5.048 4.740 -0.003 0.000 0.248 31 N C -1.391 174.038 175.510 -0.135 0.000 0.986 31 N CA -0.204 52.734 53.050 -0.187 0.000 0.921 31 N CB 1.304 39.473 38.487 -0.528 0.000 1.136 31 N HN 0.398 nan 8.380 nan 0.000 0.509 32 S N 1.642 117.304 115.700 -0.062 0.000 2.462 32 S HA 0.940 5.408 4.470 -0.003 0.000 0.294 32 S C -0.566 174.023 174.600 -0.019 0.000 1.144 32 S CA -0.474 57.719 58.200 -0.012 0.000 1.088 32 S CB 1.282 64.498 63.200 0.026 0.000 1.009 32 S HN 0.804 nan 8.310 nan 0.000 0.484 33 A N 2.772 125.595 122.820 0.005 0.000 2.483 33 A HA 0.538 4.856 4.320 -0.003 0.000 0.294 33 A C -1.351 176.256 177.584 0.037 0.000 1.077 33 A CA -1.012 51.033 52.037 0.013 0.000 0.633 33 A CB 0.648 19.646 19.000 -0.003 0.000 1.318 33 A HN 0.598 nan 8.150 nan 0.000 0.455 34 K N -0.015 120.408 120.400 0.038 0.000 2.380 34 K HA 0.250 4.569 4.320 -0.003 0.000 0.267 34 K C 1.554 178.207 176.600 0.088 0.000 0.990 34 K CA 0.597 56.911 56.287 0.045 0.000 0.946 34 K CB 0.483 33.006 32.500 0.039 0.000 0.937 34 K HN 0.910 nan 8.250 nan 0.000 0.491 35 G N 2.243 111.092 108.800 0.081 0.000 2.475 35 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.220 35 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.220 35 G C 0.843 175.868 174.900 0.208 0.000 1.125 35 G CA 0.885 46.081 45.100 0.161 0.000 0.755 35 G HN 0.640 nan 8.290 nan 0.000 0.565 36 D N -0.218 120.250 120.400 0.115 0.000 2.085 36 D HA -0.091 4.547 4.640 -0.003 0.000 0.199 36 D C 2.415 178.757 176.300 0.070 0.000 0.981 36 D CA 0.841 54.891 54.000 0.084 0.000 0.834 36 D CB -0.433 40.400 40.800 0.055 0.000 0.992 36 D HN 0.241 nan 8.370 nan 0.000 0.457 37 Q N 1.039 120.879 119.800 0.066 0.000 2.062 37 Q HA -0.187 4.152 4.340 -0.003 0.000 0.209 37 Q C 2.528 178.565 176.000 0.062 0.000 0.996 37 Q CA 1.231 57.065 55.803 0.051 0.000 0.859 37 Q CB -0.546 28.217 28.738 0.042 0.000 0.920 37 Q HN 0.330 nan 8.270 nan 0.000 0.415 38 L N 0.200 121.490 121.223 0.111 0.000 2.042 38 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 38 L C 2.682 179.533 176.870 -0.031 0.000 1.076 38 L CA 1.289 56.226 54.840 0.162 0.000 0.749 38 L CB -0.722 41.571 42.059 0.389 0.000 0.893 38 L HN 0.238 nan 8.230 nan 0.000 0.432 39 A N 0.195 122.938 122.820 -0.129 0.000 1.898 39 A HA -0.101 4.218 4.320 -0.003 0.000 0.216 39 A C 2.400 179.900 177.584 -0.141 0.000 1.181 39 A CA 1.725 53.593 52.037 -0.282 0.000 0.620 39 A CB -1.177 17.742 19.000 -0.134 0.000 0.819 39 A HN 0.439 nan 8.150 nan 0.000 0.442 40 G N -1.121 107.648 108.800 -0.051 0.000 2.421 40 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.217 40 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.217 40 G C 1.583 176.473 174.900 -0.016 0.000 1.143 40 G CA 0.945 46.029 45.100 -0.027 0.000 0.784 40 G HN 0.623 nan 8.290 nan 0.000 0.541 41 Q N -0.094 119.712 119.800 0.009 0.000 2.124 41 Q HA -0.025 4.314 4.340 -0.003 0.000 0.202 41 Q C 2.381 178.398 176.000 0.029 0.000 0.977 41 Q CA 0.991 56.823 55.803 0.048 0.000 0.850 41 Q CB -0.193 28.615 28.738 0.118 0.000 0.901 41 Q HN 0.549 nan 8.270 nan 0.000 0.429 42 I N 0.282 120.831 120.570 -0.035 0.000 2.546 42 I HA -0.217 3.951 4.170 -0.003 0.000 0.255 42 I C 2.177 178.236 176.117 -0.097 0.000 1.163 42 I CA 0.851 62.076 61.300 -0.126 0.000 1.457 42 I CB -0.105 37.722 38.000 -0.287 0.000 1.092 42 I HN 0.144 nan 8.210 nan 0.000 0.434 43 K N 0.879 121.234 120.400 -0.075 0.000 2.057 43 K HA -0.144 4.175 4.320 -0.003 0.000 0.206 43 K C 1.936 178.518 176.600 -0.030 0.000 1.050 43 K CA 1.283 57.540 56.287 -0.051 0.000 0.935 43 K CB -0.064 32.413 32.500 -0.039 0.000 0.715 43 K HN 0.368 nan 8.250 nan 0.000 0.439 44 E N 0.892 121.082 120.200 -0.018 0.000 2.110 44 E HA -0.191 4.158 4.350 -0.003 0.000 0.193 44 E C 1.877 178.473 176.600 -0.007 0.000 0.988 44 E CA 1.133 57.529 56.400 -0.006 0.000 0.804 44 E CB 0.008 29.710 29.700 0.004 0.000 0.745 44 E HN 0.383 nan 8.360 nan 0.000 0.458 45 E N 0.440 120.634 120.200 -0.010 0.000 2.072 45 E HA -0.017 4.332 4.350 -0.003 0.000 0.190 45 E C 1.410 177.997 176.600 -0.022 0.000 0.982 45 E CA 0.392 56.786 56.400 -0.011 0.000 0.803 45 E CB -0.146 29.548 29.700 -0.010 0.000 0.755 45 E HN 0.274 nan 8.360 nan 0.000 0.453 46 G N 1.249 110.027 108.800 -0.036 0.000 2.583 46 G HA2 -0.455 3.503 3.960 -0.003 0.000 0.292 46 G HA3 -0.455 3.503 3.960 -0.003 0.000 0.292 46 G C 1.152 176.031 174.900 -0.036 0.000 1.203 46 G CA 1.154 46.233 45.100 -0.034 0.000 0.987 46 G HN 0.450 nan 8.290 nan 0.000 0.554 47 S N 0.044 115.730 115.700 -0.024 0.000 2.469 47 S HA 0.004 4.472 4.470 -0.003 0.000 0.238 47 S C 1.577 176.165 174.600 -0.021 0.000 0.998 47 S CA 1.710 59.897 58.200 -0.021 0.000 0.957 47 S CB -0.026 63.167 63.200 -0.013 0.000 0.764 47 S HN 0.691 nan 8.310 nan 0.000 0.514 48 R N 1.564 122.053 120.500 -0.019 0.000 3.534 48 R HA 0.371 4.709 4.340 -0.003 0.000 0.312 48 R C -0.347 175.943 176.300 -0.017 0.000 1.419 48 R CA -0.107 55.986 56.100 -0.013 0.000 1.262 48 R CB 0.394 30.691 30.300 -0.005 0.000 1.437 48 R HN 0.280 nan 8.270 nan 0.000 0.627 49 S N 0.352 116.030 115.700 -0.037 0.000 2.509 49 S HA 0.383 4.851 4.470 -0.003 0.000 0.297 49 S C -1.804 172.762 174.600 -0.057 0.000 1.118 49 S CA -1.796 56.368 58.200 -0.059 0.000 1.074 49 S CB 1.333 64.457 63.200 -0.127 0.000 1.038 49 S HN 0.050 nan 8.310 nan 0.000 0.498 50 P HA 0.224 nan 4.420 nan 0.000 0.226 50 P C -0.209 177.068 177.300 -0.038 0.000 1.161 50 P CA 0.183 63.293 63.100 0.017 0.000 0.804 50 P CB -0.018 31.751 31.700 0.114 0.000 0.829 51 A N 0.595 123.261 122.820 -0.257 0.000 2.566 51 A HA -0.040 4.279 4.320 -0.003 0.000 0.245 51 A C 0.522 177.985 177.584 -0.201 0.000 1.056 51 A CA 0.676 52.423 52.037 -0.482 0.000 0.757 51 A CB -0.457 17.814 19.000 -1.216 0.000 0.979 51 A HN 0.088 nan 8.150 nan 0.000 0.508 52 D N 0.638 120.990 120.400 -0.081 0.000 2.394 52 D HA 0.248 4.887 4.640 -0.003 0.000 0.226 52 D C -0.169 176.140 176.300 0.015 0.000 0.990 52 D CA 0.714 54.696 54.000 -0.031 0.000 0.902 52 D CB 0.500 41.286 40.800 -0.024 0.000 1.038 52 D HN 0.326 nan 8.370 nan 0.000 0.499 53 V N 0.638 120.583 119.914 0.053 0.000 2.841 53 V HA 0.372 4.490 4.120 -0.003 0.000 0.310 53 V C -1.641 174.623 176.094 0.284 0.000 1.090 53 V CA -1.019 61.379 62.300 0.163 0.000 0.930 53 V CB 2.693 34.636 31.823 0.200 0.000 1.014 53 V HN -0.055 nan 8.190 nan 0.000 0.425 54 F N 4.789 124.821 119.950 0.136 0.000 2.382 54 F HA 0.522 5.047 4.527 -0.003 0.000 0.361 54 F C -0.967 174.988 175.800 0.257 0.000 1.109 54 F CA -1.318 56.787 58.000 0.175 0.000 1.031 54 F CB 0.980 40.033 39.000 0.090 0.000 1.234 54 F HN 0.542 nan 8.300 nan 0.000 0.445 55 Y N 6.080 126.272 120.300 -0.179 0.000 2.802 55 Y HA 0.370 4.918 4.550 -0.002 0.000 0.330 55 Y C -0.006 175.582 175.900 -0.521 0.000 1.193 55 Y CA -1.260 56.693 58.100 -0.246 0.000 1.427 55 Y CB -0.175 38.289 38.460 0.007 0.000 1.357 55 Y HN 0.535 nan 8.280 nan 0.000 0.501 56 S N 2.695 117.897 115.700 -0.830 0.000 2.585 56 S HA 0.210 4.678 4.470 -0.003 0.000 0.277 56 S C 0.903 175.204 174.600 -0.499 0.000 1.241 56 S CA -0.570 57.150 58.200 -0.800 0.000 1.041 56 S CB 1.458 64.104 63.200 -0.924 0.000 0.987 56 S HN 0.669 nan 8.310 nan 0.000 0.512 57 E N 1.799 121.776 120.200 -0.372 0.000 2.371 57 E HA -0.072 4.277 4.350 -0.003 0.000 0.194 57 E C 0.355 176.832 176.600 -0.205 0.000 1.012 57 E CA 0.340 56.562 56.400 -0.298 0.000 0.860 57 E CB -0.169 29.386 29.700 -0.242 0.000 0.811 57 E HN 0.915 nan 8.360 nan 0.000 0.502 58 Q N -0.195 119.498 119.800 -0.178 0.000 2.387 58 Q HA 0.389 4.727 4.340 -0.003 0.000 0.273 58 Q C 0.576 176.473 176.000 -0.171 0.000 1.089 58 Q CA -0.813 54.916 55.803 -0.123 0.000 0.824 58 Q CB 1.570 30.270 28.738 -0.063 0.000 1.367 58 Q HN -0.159 nan 8.270 nan 0.000 0.443 59 I N 0.868 121.335 120.570 -0.172 0.000 2.500 59 I HA -0.020 4.148 4.170 -0.003 0.000 0.252 59 I C -0.881 175.080 176.117 -0.261 0.000 1.142 59 I CA -0.455 60.651 61.300 -0.324 0.000 1.451 59 I CB -2.070 35.769 38.000 -0.269 0.000 1.093 59 I HN 0.571 nan 8.210 nan 0.000 0.430 60 P HA -0.129 nan 4.420 nan 0.000 0.215 60 P C 1.774 179.056 177.300 -0.030 0.000 1.153 60 P CA 1.949 65.020 63.100 -0.047 0.000 0.853 60 P CB 0.064 31.760 31.700 -0.006 0.000 0.788 61 A N -0.920 121.901 122.820 0.001 0.000 1.978 61 A HA -0.188 4.131 4.320 -0.003 0.000 0.220 61 A C 2.151 179.813 177.584 0.130 0.000 1.170 61 A CA 1.521 53.623 52.037 0.109 0.000 0.636 61 A CB -1.621 17.533 19.000 0.258 0.000 0.810 61 A HN 0.143 nan 8.150 nan 0.000 0.448 62 L N -1.190 120.017 121.223 -0.028 0.000 2.072 62 L HA -0.097 4.242 4.340 -0.003 0.000 0.205 62 L C 3.086 179.893 176.870 -0.104 0.000 1.079 62 L CA 0.866 55.612 54.840 -0.157 0.000 0.752 62 L CB -0.522 41.055 42.059 -0.803 0.000 0.906 62 L HN 0.409 nan 8.230 nan 0.000 0.436 63 A N 0.481 123.242 122.820 -0.099 0.000 1.877 63 A HA -0.234 4.085 4.320 -0.003 0.000 0.216 63 A C 2.464 180.106 177.584 0.098 0.000 1.186 63 A CA 2.396 54.495 52.037 0.104 0.000 0.620 63 A CB -1.135 17.919 19.000 0.090 0.000 0.822 63 A HN 0.511 nan 8.150 nan 0.000 0.443 64 T N -1.125 113.459 114.554 0.049 0.000 2.759 64 T HA -0.114 4.234 4.350 -0.003 0.000 0.269 64 T C 1.724 176.444 174.700 0.034 0.000 1.042 64 T CA 1.618 63.740 62.100 0.038 0.000 1.140 64 T CB -0.570 68.308 68.868 0.017 0.000 0.864 64 T HN 0.307 nan 8.240 nan 0.000 0.455 65 L N 0.869 122.111 121.223 0.031 0.000 2.313 65 L HA 0.105 4.443 4.340 -0.003 0.000 0.214 65 L C 3.100 180.015 176.870 0.075 0.000 1.119 65 L CA 0.920 55.772 54.840 0.019 0.000 0.809 65 L CB -0.478 41.567 42.059 -0.023 0.000 0.933 65 L HN 0.346 nan 8.230 nan 0.000 0.449 66 S N 0.060 115.844 115.700 0.141 0.000 2.395 66 S HA -0.032 4.436 4.470 -0.003 0.000 0.225 66 S C 2.079 176.746 174.600 0.112 0.000 1.027 66 S CA 0.960 59.268 58.200 0.181 0.000 0.965 66 S CB 0.065 63.464 63.200 0.331 0.000 0.812 66 S HN 0.392 nan 8.310 nan 0.000 0.482 67 A N 0.496 123.374 122.820 0.096 0.000 2.066 67 A HA 0.494 4.812 4.320 -0.003 0.000 0.218 67 A C 1.970 179.580 177.584 0.042 0.000 1.157 67 A CA 1.174 53.250 52.037 0.065 0.000 0.670 67 A CB -0.638 18.399 19.000 0.060 0.000 0.804 67 A HN 0.695 nan 8.150 nan 0.000 0.453 68 A N -0.668 122.174 122.820 0.037 0.000 2.379 68 A HA 0.281 4.599 4.320 -0.003 0.000 0.236 68 A C 0.519 178.113 177.584 0.017 0.000 1.272 68 A CA -0.159 51.889 52.037 0.019 0.000 0.886 68 A CB -0.413 18.590 19.000 0.006 0.000 0.962 68 A HN 0.402 nan 8.150 nan 0.000 0.504 69 N N -0.384 118.333 118.700 0.029 0.000 2.642 69 N HA -0.140 4.598 4.740 -0.003 0.000 0.269 69 N C 0.211 175.731 175.510 0.017 0.000 1.073 69 N CA 0.964 54.030 53.050 0.025 0.000 0.748 69 N CB -0.976 37.521 38.487 0.017 0.000 0.894 69 N HN 0.596 nan 8.380 nan 0.000 0.548 70 L N -0.830 120.407 121.223 0.023 0.000 3.076 70 L HA 0.276 4.614 4.340 -0.003 0.000 0.271 70 L C 0.587 177.469 176.870 0.021 0.000 1.152 70 L CA 0.128 54.972 54.840 0.005 0.000 0.996 70 L CB 0.334 42.380 42.059 -0.022 0.000 1.453 70 L HN 0.112 nan 8.230 nan 0.000 0.571 71 L N 0.963 122.220 121.223 0.057 0.000 2.334 71 L HA 0.309 4.647 4.340 -0.003 0.000 0.277 71 L C 0.093 177.005 176.870 0.070 0.000 1.075 71 L CA -0.324 54.569 54.840 0.087 0.000 0.804 71 L CB 1.423 43.580 42.059 0.164 0.000 1.174 71 L HN -0.015 nan 8.230 nan 0.000 0.438 72 E N 5.381 125.621 120.200 0.067 0.000 2.313 72 E HA 0.247 4.595 4.350 -0.003 0.000 0.276 72 E C -2.350 174.280 176.600 0.050 0.000 1.031 72 E CA -1.728 54.701 56.400 0.049 0.000 0.857 72 E CB 1.001 30.728 29.700 0.045 0.000 1.040 72 E HN 0.204 nan 8.360 nan 0.000 0.408 73 P HA 0.045 nan 4.420 nan 0.000 0.271 73 P C -0.739 176.571 177.300 0.016 0.000 1.220 73 P CA 0.163 63.269 63.100 0.010 0.000 0.768 73 P CB 0.548 32.246 31.700 -0.003 0.000 0.848 74 L N 5.789 127.018 121.223 0.010 0.000 2.357 74 L HA 0.390 4.728 4.340 -0.003 0.000 0.273 74 L C -1.529 175.343 176.870 0.003 0.000 1.080 74 L CA -2.341 52.510 54.840 0.017 0.000 0.803 74 L CB 0.790 42.865 42.059 0.026 0.000 1.174 74 L HN 0.263 nan 8.230 nan 0.000 0.443 75 P HA -0.015 nan 4.420 nan 0.000 0.266 75 P C 0.176 177.474 177.300 -0.003 0.000 1.195 75 P CA -0.159 62.944 63.100 0.006 0.000 0.768 75 P CB 1.075 32.785 31.700 0.017 0.000 0.838 76 A N 3.438 126.252 122.820 -0.010 0.000 1.986 76 A HA -0.212 4.106 4.320 -0.003 0.000 0.220 76 A C 2.296 179.875 177.584 -0.008 0.000 1.171 76 A CA 2.257 54.284 52.037 -0.017 0.000 0.640 76 A CB -1.524 17.465 19.000 -0.018 0.000 0.811 76 A HN 0.698 nan 8.150 nan 0.000 0.451 77 S N -0.981 114.719 115.700 0.001 0.000 2.368 77 S HA -0.169 4.299 4.470 -0.003 0.000 0.225 77 S C 1.884 176.490 174.600 0.010 0.000 1.030 77 S CA 1.950 60.154 58.200 0.007 0.000 0.999 77 S CB -1.203 62.005 63.200 0.013 0.000 0.844 77 S HN 0.487 nan 8.310 nan 0.000 0.459 78 T N 2.949 117.510 114.554 0.011 0.000 2.643 78 T HA 0.113 4.461 4.350 -0.003 0.000 0.264 78 T C 1.745 176.450 174.700 0.008 0.000 1.045 78 T CA 1.626 63.735 62.100 0.014 0.000 1.155 78 T CB -0.589 68.291 68.868 0.021 0.000 0.863 78 T HN 0.397 nan 8.240 nan 0.000 0.420 79 I N 1.424 121.992 120.570 -0.003 0.000 2.657 79 I HA -0.168 4.000 4.170 -0.003 0.000 0.261 79 I C 2.360 178.467 176.117 -0.016 0.000 1.212 79 I CA 1.007 62.297 61.300 -0.016 0.000 1.453 79 I CB -0.423 37.546 38.000 -0.052 0.000 1.092 79 I HN 0.351 nan 8.210 nan 0.000 0.452 80 N N 0.321 119.016 118.700 -0.008 0.000 2.333 80 N HA -0.138 4.601 4.740 -0.003 0.000 0.178 80 N C 1.706 177.222 175.510 0.011 0.000 1.018 80 N CA 0.251 53.299 53.050 -0.003 0.000 0.882 80 N CB 0.267 38.755 38.487 0.001 0.000 0.984 80 N HN 0.206 nan 8.380 nan 0.000 0.434 81 E N -0.050 120.161 120.200 0.018 0.000 2.171 81 E HA -0.162 4.186 4.350 -0.003 0.000 0.197 81 E C 1.195 177.808 176.600 0.023 0.000 0.997 81 E CA 1.397 57.816 56.400 0.031 0.000 0.810 81 E CB -0.138 29.575 29.700 0.022 0.000 0.738 81 E HN 0.537 nan 8.360 nan 0.000 0.467 82 T N -2.022 112.540 114.554 0.013 0.000 3.182 82 T HA 0.201 4.550 4.350 -0.003 0.000 0.277 82 T C 0.654 175.354 174.700 0.001 0.000 1.013 82 T CA -0.542 61.565 62.100 0.012 0.000 0.900 82 T CB 0.534 69.420 68.868 0.031 0.000 1.098 82 T HN -0.124 nan 8.240 nan 0.000 0.543 83 R N 1.090 121.584 120.500 -0.010 0.000 2.543 83 R HA 0.568 4.907 4.340 -0.003 0.000 0.277 83 R C -0.088 176.198 176.300 -0.024 0.000 1.074 83 R CA 0.579 56.665 56.100 -0.023 0.000 1.076 83 R CB 0.375 30.660 30.300 -0.025 0.000 0.993 83 R HN 0.564 nan 8.270 nan 0.000 0.459 84 G N 2.753 111.536 108.800 -0.030 0.000 2.411 84 G HA2 0.068 4.027 3.960 -0.003 0.000 0.295 84 G HA3 0.068 4.027 3.960 -0.003 0.000 0.295 84 G C -1.509 173.374 174.900 -0.028 0.000 1.542 84 G CA -0.863 44.222 45.100 -0.024 0.000 0.814 84 G HN 0.374 nan 8.290 nan 0.000 0.557 85 K N 0.396 120.784 120.400 -0.020 0.000 2.466 85 K HA 0.321 4.639 4.320 -0.003 0.000 0.278 85 K C 1.405 177.994 176.600 -0.018 0.000 1.048 85 K CA 1.525 57.801 56.287 -0.019 0.000 1.088 85 K CB 0.735 33.229 32.500 -0.010 0.000 0.884 85 K HN 1.884 nan 8.250 nan 0.000 0.478 86 G N 1.486 110.265 108.800 -0.035 0.000 2.217 86 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.246 86 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.246 86 G C 0.189 175.003 174.900 -0.144 0.000 0.990 86 G CA 0.016 45.090 45.100 -0.043 0.000 0.627 86 G HN 0.423 nan 8.290 nan 0.000 0.522 87 V N 2.446 122.266 119.914 -0.157 0.000 2.614 87 V HA 0.412 4.531 4.120 -0.003 0.000 0.291 87 V C -1.336 174.603 176.094 -0.257 0.000 1.049 87 V CA -1.079 61.051 62.300 -0.284 0.000 1.038 87 V CB 1.123 32.867 31.823 -0.131 0.000 0.980 87 V HN 0.163 nan 8.190 nan 0.000 0.481 88 P HA 0.189 nan 4.420 nan 0.000 0.267 88 P C -0.852 176.452 177.300 0.006 0.000 1.209 88 P CA 0.124 63.178 63.100 -0.077 0.000 0.763 88 P CB 0.454 32.166 31.700 0.020 0.000 0.816 89 V N 2.681 122.547 119.914 -0.080 0.000 2.513 89 V HA 0.610 4.728 4.120 -0.003 0.000 0.299 89 V C 0.333 176.107 176.094 -0.534 0.000 1.035 89 V CA -1.152 60.990 62.300 -0.264 0.000 0.889 89 V CB 1.651 33.366 31.823 -0.181 0.000 0.988 89 V HN 0.585 nan 8.190 nan 0.000 0.440 90 A N 3.074 125.309 122.820 -0.974 0.000 2.347 90 A HA 0.641 4.960 4.320 -0.003 0.000 0.287 90 A C 1.444 178.710 177.584 -0.529 0.000 1.199 90 A CA 0.288 51.596 52.037 -1.216 0.000 0.851 90 A CB 0.520 18.512 19.000 -1.679 0.000 1.118 90 A HN 1.401 nan 8.150 nan 0.000 0.525 91 A N 3.234 125.866 122.820 -0.313 0.000 1.917 91 A HA -0.173 4.146 4.320 -0.003 0.000 0.219 91 A C 1.755 179.246 177.584 -0.155 0.000 1.182 91 A CA 1.954 53.891 52.037 -0.166 0.000 0.633 91 A CB -0.290 18.664 19.000 -0.076 0.000 0.819 91 A HN 0.802 nan 8.150 nan 0.000 0.448 92 K N -0.755 119.541 120.400 -0.172 0.000 2.417 92 K HA 0.146 4.464 4.320 -0.003 0.000 0.196 92 K C -0.417 176.092 176.600 -0.153 0.000 1.023 92 K CA 0.126 56.340 56.287 -0.121 0.000 1.122 92 K CB 0.173 32.634 32.500 -0.065 0.000 0.850 92 K HN 0.450 nan 8.250 nan 0.000 0.521 93 K N 1.890 122.142 120.400 -0.246 0.000 3.148 93 K HA -0.162 4.157 4.320 -0.003 0.000 0.267 93 K C -0.261 176.234 176.600 -0.175 0.000 0.996 93 K CA 1.080 57.230 56.287 -0.229 0.000 0.737 93 K CB -1.280 31.138 32.500 -0.135 0.000 1.308 93 K HN 0.466 nan 8.250 nan 0.000 0.470 94 D N -0.280 119.986 120.400 -0.225 0.000 2.469 94 D HA 0.035 4.674 4.640 -0.003 0.000 0.215 94 D C 0.336 176.708 176.300 0.120 0.000 1.154 94 D CA -0.247 53.727 54.000 -0.044 0.000 0.832 94 D CB 0.038 40.850 40.800 0.020 0.000 1.008 94 D HN 0.504 nan 8.370 nan 0.000 0.506 95 W N -0.810 120.511 121.300 0.035 0.000 3.153 95 W HA 0.609 5.268 4.660 -0.003 0.000 0.316 95 W C -2.531 174.002 176.519 0.024 0.000 1.255 95 W CA -1.212 56.160 57.345 0.045 0.000 1.192 95 W CB 0.899 30.399 29.460 0.068 0.000 1.400 95 W HN -0.245 nan 8.180 nan 0.000 0.568 96 V N 2.061 122.283 119.914 0.514 0.000 2.760 96 V HA 0.729 4.848 4.120 -0.003 0.000 0.309 96 V C -0.045 176.266 176.094 0.363 0.000 1.077 96 V CA -0.366 62.141 62.300 0.346 0.000 0.910 96 V CB 1.420 33.323 31.823 0.134 0.000 1.008 96 V HN 0.941 nan 8.190 nan 0.000 0.424 97 A N 5.912 128.933 122.820 0.334 0.000 2.511 97 A HA 0.528 4.847 4.320 -0.003 0.000 0.242 97 A C 0.415 178.086 177.584 0.145 0.000 1.069 97 A CA 0.278 52.450 52.037 0.225 0.000 0.763 97 A CB 0.307 19.400 19.000 0.155 0.000 1.001 97 A HN 0.978 nan 8.150 nan 0.000 0.498 98 L N 1.521 122.823 121.223 0.131 0.000 2.614 98 L HA 0.198 4.537 4.340 -0.003 0.000 0.185 98 L C 1.104 178.031 176.870 0.096 0.000 1.098 98 L CA 0.849 55.748 54.840 0.099 0.000 0.852 98 L CB -0.160 41.965 42.059 0.109 0.000 1.213 98 L HN 0.837 nan 8.230 nan 0.000 0.491 99 S N -0.980 114.776 115.700 0.094 0.000 2.697 99 S HA 0.832 5.301 4.470 -0.003 0.000 0.289 99 S C -0.539 174.097 174.600 0.060 0.000 1.149 99 S CA -0.323 57.919 58.200 0.071 0.000 0.850 99 S CB 2.245 65.452 63.200 0.011 0.000 1.151 99 S HN 0.123 nan 8.310 nan 0.000 0.491 100 G N 0.332 109.139 108.800 0.013 0.000 2.682 100 G HA2 0.686 4.645 3.960 -0.003 0.000 0.300 100 G HA3 0.686 4.645 3.960 -0.003 0.000 0.300 100 G C -1.414 173.434 174.900 -0.086 0.000 1.391 100 G CA -1.130 43.873 45.100 -0.162 0.000 0.990 100 G HN 0.891 nan 8.290 nan 0.000 0.501 101 R N 0.375 120.777 120.500 -0.164 0.000 2.513 101 R HA 0.745 5.084 4.340 -0.003 0.000 0.301 101 R C -0.614 175.652 176.300 -0.057 0.000 0.968 101 R CA -0.742 55.344 56.100 -0.023 0.000 0.872 101 R CB 1.940 32.218 30.300 -0.037 0.000 1.177 101 R HN 0.447 nan 8.270 nan 0.000 0.444 102 S N 1.839 117.548 115.700 0.014 0.000 2.690 102 S HA 0.427 4.895 4.470 -0.003 0.000 0.291 102 S C -0.140 174.470 174.600 0.017 0.000 1.138 102 S CA -0.886 57.298 58.200 -0.026 0.000 1.013 102 S CB 1.035 64.213 63.200 -0.037 0.000 1.053 102 S HN 0.542 nan 8.310 nan 0.000 0.539 103 R N 1.034 121.516 120.500 -0.030 0.000 2.410 103 R HA 0.540 4.878 4.340 -0.003 0.000 0.288 103 R C -0.180 176.035 176.300 -0.142 0.000 1.051 103 R CA -0.251 55.819 56.100 -0.049 0.000 1.021 103 R CB 1.151 31.427 30.300 -0.042 0.000 1.032 103 R HN 0.622 nan 8.270 nan 0.000 0.481 104 V N -1.124 118.677 119.914 -0.189 0.000 3.181 104 V HA 0.632 4.751 4.120 -0.003 0.000 0.307 104 V C -0.969 174.963 176.094 -0.270 0.000 1.310 104 V CA -0.883 61.197 62.300 -0.365 0.000 1.067 104 V CB 2.390 33.873 31.823 -0.567 0.000 1.081 104 V HN 0.323 nan 8.190 nan 0.000 0.453 105 V N 1.151 120.882 119.914 -0.305 0.000 2.447 105 V HA 0.540 4.658 4.120 -0.003 0.000 0.292 105 V C -0.290 175.733 176.094 -0.119 0.000 1.021 105 V CA -0.375 61.789 62.300 -0.227 0.000 0.850 105 V CB 1.430 33.090 31.823 -0.273 0.000 1.005 105 V HN 0.932 nan 8.190 nan 0.000 0.426 106 V N 7.829 127.688 119.914 -0.092 0.000 2.539 106 V HA 0.742 4.860 4.120 -0.003 0.000 0.292 106 V C -0.743 175.413 176.094 0.103 0.000 1.045 106 V CA -0.006 62.252 62.300 -0.070 0.000 0.945 106 V CB 1.402 33.164 31.823 -0.102 0.000 0.993 106 V HN 0.845 nan 8.190 nan 0.000 0.464 107 Y N 2.579 122.840 120.300 -0.065 0.000 2.669 107 Y HA 0.696 5.245 4.550 -0.003 0.000 0.335 107 Y C -0.744 175.192 175.900 0.061 0.000 1.116 107 Y CA -2.088 56.022 58.100 0.016 0.000 1.081 107 Y CB 0.946 39.434 38.460 0.046 0.000 1.297 107 Y HN 0.516 nan 8.280 nan 0.000 0.484 108 D N 0.975 121.476 120.400 0.169 0.000 2.411 108 D HA 0.144 4.782 4.640 -0.003 0.000 0.225 108 D C 0.986 177.355 176.300 0.114 0.000 1.156 108 D CA 0.147 54.203 54.000 0.093 0.000 0.874 108 D CB 1.100 41.967 40.800 0.112 0.000 1.034 108 D HN 0.774 nan 8.370 nan 0.000 0.502 109 T N 1.218 115.773 114.554 0.001 0.000 3.098 109 T HA -0.067 4.282 4.350 -0.003 0.000 0.266 109 T C 1.663 176.424 174.700 0.102 0.000 1.145 109 T CA 0.581 62.719 62.100 0.063 0.000 1.092 109 T CB -0.002 68.866 68.868 -0.001 0.000 0.908 109 T HN 0.284 nan 8.240 nan 0.000 0.526 110 R N 0.790 121.333 120.500 0.071 0.000 2.153 110 R HA 0.153 4.492 4.340 -0.003 0.000 0.218 110 R C 2.313 178.644 176.300 0.052 0.000 1.072 110 R CA 1.024 57.143 56.100 0.031 0.000 0.990 110 R CB 0.085 30.348 30.300 -0.063 0.000 0.889 110 R HN 0.473 nan 8.270 nan 0.000 0.452 111 K N -0.937 119.514 120.400 0.085 0.000 2.344 111 K HA 0.222 4.540 4.320 -0.003 0.000 0.200 111 K C 0.372 177.048 176.600 0.127 0.000 1.132 111 K CA 0.328 56.670 56.287 0.091 0.000 0.935 111 K CB 0.637 33.192 32.500 0.090 0.000 1.089 111 K HN -0.028 nan 8.250 nan 0.000 0.496 112 L N 0.997 122.344 121.223 0.206 0.000 2.303 112 L HA 0.407 4.746 4.340 -0.003 0.000 0.266 112 L C 0.075 177.138 176.870 0.321 0.000 1.011 112 L CA -0.873 54.109 54.840 0.237 0.000 0.818 112 L CB 1.887 44.107 42.059 0.267 0.000 1.326 112 L HN 0.089 nan 8.230 nan 0.000 0.435 113 S N -1.566 114.258 115.700 0.208 0.000 2.874 113 S HA 0.412 4.880 4.470 -0.003 0.000 0.318 113 S C 0.405 175.025 174.600 0.035 0.000 1.109 113 S CA -0.784 57.547 58.200 0.218 0.000 0.878 113 S CB 1.802 65.083 63.200 0.134 0.000 1.307 113 S HN 0.539 nan 8.310 nan 0.000 0.592 114 E N 0.902 121.132 120.200 0.050 0.000 2.047 114 E HA -0.029 4.319 4.350 -0.003 0.000 0.191 114 E C 1.519 178.105 176.600 -0.023 0.000 0.987 114 E CA 0.860 57.242 56.400 -0.031 0.000 0.799 114 E CB -0.253 29.474 29.700 0.046 0.000 0.752 114 E HN 0.463 nan 8.360 nan 0.000 0.449 115 K N 0.996 121.406 120.400 0.016 0.000 2.442 115 K HA -0.161 4.158 4.320 -0.003 0.000 0.200 115 K C 1.063 177.672 176.600 0.016 0.000 1.045 115 K CA 0.974 57.273 56.287 0.019 0.000 0.937 115 K CB -0.213 32.303 32.500 0.025 0.000 0.757 115 K HN 0.148 nan 8.250 nan 0.000 0.474 116 D N -0.068 120.339 120.400 0.012 0.000 2.354 116 D HA 0.081 4.719 4.640 -0.003 0.000 0.209 116 D C 0.628 177.003 176.300 0.124 0.000 1.015 116 D CA 0.199 54.221 54.000 0.037 0.000 0.867 116 D CB 0.219 41.045 40.800 0.042 0.000 0.933 116 D HN 0.046 nan 8.370 nan 0.000 0.520 117 L N 0.508 121.768 121.223 0.062 0.000 2.488 117 L HA 0.308 4.646 4.340 -0.003 0.000 0.249 117 L C 0.863 177.786 176.870 0.089 0.000 1.151 117 L CA -0.851 54.053 54.840 0.108 0.000 0.806 117 L CB 0.579 42.602 42.059 -0.060 0.000 1.261 117 L HN -0.151 nan 8.230 nan 0.000 0.484 118 E N 0.401 120.594 120.200 -0.011 0.000 2.248 118 E HA 0.197 4.546 4.350 -0.003 0.000 0.272 118 E C 0.021 176.601 176.600 -0.034 0.000 1.008 118 E CA -0.548 55.781 56.400 -0.119 0.000 0.856 118 E CB 1.327 30.683 29.700 -0.573 0.000 1.120 118 E HN 0.300 nan 8.360 nan 0.000 0.397 119 K N 0.087 120.478 120.400 -0.016 0.000 2.426 119 K HA 0.093 4.411 4.320 -0.003 0.000 0.193 119 K C 0.488 177.101 176.600 0.022 0.000 1.028 119 K CA 0.166 56.468 56.287 0.025 0.000 1.047 119 K CB 0.425 32.966 32.500 0.068 0.000 0.821 119 K HN 0.264 nan 8.250 nan 0.000 0.513 120 S N -0.255 115.446 115.700 0.002 0.000 2.546 120 S HA 0.182 4.650 4.470 -0.003 0.000 0.272 120 S C 0.472 175.117 174.600 0.076 0.000 1.140 120 S CA -0.624 57.585 58.200 0.014 0.000 0.920 120 S CB 1.947 65.145 63.200 -0.003 0.000 1.083 120 S HN -0.126 nan 8.310 nan 0.000 0.476 121 V N 6.052 126.033 119.914 0.111 0.000 2.867 121 V HA -0.040 4.078 4.120 -0.003 0.000 0.260 121 V C 1.723 178.053 176.094 0.393 0.000 1.099 121 V CA 1.941 64.419 62.300 0.297 0.000 1.122 121 V CB -0.737 31.134 31.823 0.081 0.000 0.708 121 V HN 0.857 nan 8.190 nan 0.000 0.490 122 L N 0.313 121.598 121.223 0.103 0.000 2.141 122 L HA -0.087 4.252 4.340 -0.003 0.000 0.209 122 L C 1.970 178.991 176.870 0.251 0.000 1.094 122 L CA 1.252 56.171 54.840 0.133 0.000 0.763 122 L CB -0.650 41.381 42.059 -0.047 0.000 0.908 122 L HN 0.388 nan 8.230 nan 0.000 0.437 123 N N -0.905 117.840 118.700 0.076 0.000 2.521 123 N HA -0.113 4.625 4.740 -0.003 0.000 0.188 123 N C 1.128 176.563 175.510 -0.125 0.000 1.146 123 N CA 0.709 53.745 53.050 -0.022 0.000 0.893 123 N CB -0.002 38.430 38.487 -0.092 0.000 0.975 123 N HN 0.407 nan 8.380 nan 0.000 0.451 124 Y N 0.589 120.871 120.300 -0.031 0.000 2.523 124 Y HA 0.220 4.768 4.550 -0.002 0.000 0.279 124 Y C 1.574 177.431 175.900 -0.071 0.000 1.139 124 Y CA -0.062 57.862 58.100 -0.294 0.000 1.296 124 Y CB 0.241 38.496 38.460 -0.342 0.000 1.045 124 Y HN -0.025 nan 8.280 nan 0.000 0.538 125 A N 0.810 123.716 122.820 0.143 0.000 3.197 125 A HA 0.408 4.726 4.320 -0.003 0.000 0.263 125 A C 0.319 177.957 177.584 0.090 0.000 1.524 125 A CA 0.159 52.251 52.037 0.092 0.000 1.176 125 A CB -1.252 17.766 19.000 0.029 0.000 1.096 125 A HN 0.221 nan 8.150 nan 0.000 0.655 126 T N -4.556 109.980 114.554 -0.030 0.000 2.865 126 T HA 0.578 4.927 4.350 -0.003 0.000 0.294 126 T C -2.597 171.593 174.700 -0.850 0.000 1.119 126 T CA -1.650 60.273 62.100 -0.294 0.000 1.007 126 T CB 1.551 70.379 68.868 -0.067 0.000 1.225 126 T HN -0.107 nan 8.240 nan 0.000 0.515 127 P HA 0.003 nan 4.420 nan 0.000 0.220 127 P C 1.358 178.443 177.300 -0.358 0.000 1.148 127 P CA 0.732 63.358 63.100 -0.789 0.000 0.803 127 P CB 0.108 31.623 31.700 -0.308 0.000 0.782 128 K N -1.187 119.030 120.400 -0.304 0.000 2.281 128 K HA -0.144 4.174 4.320 -0.003 0.000 0.203 128 K C 0.144 176.397 176.600 -0.578 0.000 1.046 128 K CA 1.128 57.163 56.287 -0.420 0.000 0.938 128 K CB -0.216 31.992 32.500 -0.486 0.000 0.737 128 K HN 0.225 nan 8.250 nan 0.000 0.458 129 W N 1.398 122.627 121.300 -0.118 0.000 2.506 129 W HA 0.248 4.909 4.660 0.001 0.000 0.394 129 W C -0.449 176.113 176.519 0.071 0.000 0.920 129 W CA -0.972 56.377 57.345 0.006 0.000 2.221 129 W CB 0.308 29.818 29.460 0.083 0.000 1.197 129 W HN -0.221 nan 8.180 nan 0.000 0.627 130 K N 2.398 122.925 120.400 0.211 0.000 2.405 130 K HA -0.076 4.242 4.320 -0.003 0.000 0.276 130 K C 0.769 177.508 176.600 0.233 0.000 1.099 130 K CA 0.846 57.338 56.287 0.341 0.000 1.120 130 K CB -0.407 32.306 32.500 0.354 0.000 0.877 130 K HN 0.191 nan 8.250 nan 0.000 0.472 131 N N 3.235 122.072 118.700 0.229 0.000 2.747 131 N HA -0.218 4.520 4.740 -0.003 0.000 0.249 131 N C -0.210 175.412 175.510 0.187 0.000 1.107 131 N CA 1.080 54.225 53.050 0.158 0.000 0.707 131 N CB -0.759 37.789 38.487 0.102 0.000 1.054 131 N HN 0.708 nan 8.380 nan 0.000 0.555 132 R N -0.562 120.106 120.500 0.280 0.000 2.487 132 R HA 0.335 4.673 4.340 -0.003 0.000 0.272 132 R C -0.002 176.544 176.300 0.410 0.000 0.928 132 R CA -0.145 56.170 56.100 0.357 0.000 1.077 132 R CB 0.893 31.453 30.300 0.433 0.000 1.265 132 R HN 0.193 nan 8.270 nan 0.000 0.537 133 I N -0.226 120.533 120.570 0.316 0.000 2.619 133 I HA 0.509 4.678 4.170 -0.003 0.000 0.292 133 I C -0.628 175.587 176.117 0.164 0.000 1.100 133 I CA -0.688 60.718 61.300 0.177 0.000 1.043 133 I CB 1.975 40.012 38.000 0.062 0.000 1.239 133 I HN 0.011 nan 8.210 nan 0.000 0.420 134 G N 5.221 114.114 108.800 0.155 0.000 2.537 134 G HA2 0.702 4.661 3.960 -0.003 0.000 0.323 134 G HA3 0.702 4.661 3.960 -0.003 0.000 0.323 134 G C -1.732 173.266 174.900 0.164 0.000 1.207 134 G CA -0.449 44.750 45.100 0.166 0.000 0.976 134 G HN 0.789 nan 8.290 nan 0.000 0.487 135 Y N -3.176 117.056 120.300 -0.113 0.000 2.725 135 Y HA 0.667 5.215 4.550 -0.003 0.000 0.333 135 Y C -1.220 174.472 175.900 -0.347 0.000 1.242 135 Y CA -1.620 56.323 58.100 -0.263 0.000 1.059 135 Y CB 1.396 39.592 38.460 -0.439 0.000 1.306 135 Y HN 0.446 nan 8.280 nan 0.000 0.454 136 V N 2.488 122.124 119.914 -0.463 0.000 2.383 136 V HA 0.273 4.391 4.120 -0.003 0.000 0.264 136 V C -1.879 173.855 176.094 -0.601 0.000 1.001 136 V CA -1.408 60.631 62.300 -0.434 0.000 0.828 136 V CB 1.185 32.889 31.823 -0.199 0.000 1.069 136 V HN 0.794 nan 8.190 nan 0.000 0.451 137 P HA -0.141 nan 4.420 nan 0.000 0.224 137 P C 1.017 178.336 177.300 0.032 0.000 1.142 137 P CA 1.475 64.387 63.100 -0.314 0.000 0.778 137 P CB 0.108 31.803 31.700 -0.007 0.000 0.764 138 T N -4.737 109.796 114.554 -0.035 0.000 3.214 138 T HA 0.232 4.581 4.350 -0.003 0.000 0.264 138 T C 0.483 175.219 174.700 0.061 0.000 1.012 138 T CA -0.477 61.643 62.100 0.034 0.000 0.901 138 T CB -0.538 68.324 68.868 -0.009 0.000 1.070 138 T HN -0.071 nan 8.240 nan 0.000 0.561 139 S N -0.393 115.371 115.700 0.106 0.000 2.585 139 S HA 0.591 5.060 4.470 -0.003 0.000 0.277 139 S C 1.608 176.322 174.600 0.190 0.000 1.241 139 S CA -0.189 58.091 58.200 0.134 0.000 1.041 139 S CB 0.909 64.192 63.200 0.139 0.000 0.987 139 S HN 0.461 nan 8.310 nan 0.000 0.512 140 G N 2.304 111.193 108.800 0.148 0.000 2.534 140 G HA2 0.096 4.055 3.960 -0.003 0.000 0.217 140 G HA3 0.096 4.055 3.960 -0.003 0.000 0.217 140 G C 1.254 176.235 174.900 0.135 0.000 1.128 140 G CA 0.638 45.815 45.100 0.127 0.000 0.784 140 G HN 0.868 nan 8.290 nan 0.000 0.542 141 A N 0.158 123.081 122.820 0.172 0.000 1.975 141 A HA 0.286 4.605 4.320 -0.003 0.000 0.215 141 A C 1.959 179.659 177.584 0.192 0.000 1.170 141 A CA 0.679 52.812 52.037 0.160 0.000 0.656 141 A CB -0.341 18.765 19.000 0.177 0.000 0.821 141 A HN 0.295 nan 8.150 nan 0.000 0.449 142 F N -0.047 119.960 119.950 0.095 0.000 2.234 142 F HA -0.049 4.476 4.527 -0.003 0.000 0.299 142 F C 1.715 177.589 175.800 0.123 0.000 1.087 142 F CA 1.120 59.197 58.000 0.129 0.000 1.340 142 F CB -0.082 38.994 39.000 0.126 0.000 1.031 142 F HN 0.204 nan 8.300 nan 0.000 0.500 143 L N 0.244 121.541 121.223 0.123 0.000 2.109 143 L HA -0.096 4.243 4.340 -0.003 0.000 0.207 143 L C 2.288 179.143 176.870 -0.026 0.000 1.086 143 L CA 1.648 56.506 54.840 0.029 0.000 0.760 143 L CB -0.827 41.278 42.059 0.076 0.000 0.910 143 L HN -0.005 nan 8.230 nan 0.000 0.437 144 E N -0.664 119.537 120.200 0.002 0.000 2.110 144 E HA -0.278 4.070 4.350 -0.003 0.000 0.193 144 E C 2.071 178.628 176.600 -0.071 0.000 0.988 144 E CA 1.114 57.503 56.400 -0.017 0.000 0.804 144 E CB -0.117 29.587 29.700 0.007 0.000 0.745 144 E HN 0.518 nan 8.360 nan 0.000 0.458 145 Q N 0.649 120.390 119.800 -0.100 0.000 2.124 145 Q HA -0.125 4.213 4.340 -0.003 0.000 0.202 145 Q C 2.010 177.843 176.000 -0.279 0.000 0.977 145 Q CA 1.027 56.715 55.803 -0.191 0.000 0.850 145 Q CB -0.122 28.517 28.738 -0.164 0.000 0.901 145 Q HN 0.162 nan 8.270 nan 0.000 0.429 146 I N -0.404 120.024 120.570 -0.236 0.000 2.133 146 I HA -0.212 3.956 4.170 -0.003 0.000 0.238 146 I C 2.217 178.237 176.117 -0.162 0.000 1.074 146 I CA 0.903 62.083 61.300 -0.200 0.000 1.342 146 I CB -1.378 36.524 38.000 -0.164 0.000 1.053 146 I HN 0.097 nan 8.210 nan 0.000 0.404 147 V N 1.567 121.414 119.914 -0.113 0.000 2.380 147 V HA -0.298 3.820 4.120 -0.003 0.000 0.251 147 V C 2.793 178.849 176.094 -0.063 0.000 1.063 147 V CA 1.930 64.193 62.300 -0.062 0.000 1.055 147 V CB -1.310 30.498 31.823 -0.025 0.000 0.657 147 V HN 0.481 nan 8.190 nan 0.000 0.455 148 A N -0.196 122.566 122.820 -0.096 0.000 1.897 148 A HA -0.082 4.237 4.320 -0.003 0.000 0.215 148 A C 2.177 179.684 177.584 -0.129 0.000 1.181 148 A CA 1.583 53.562 52.037 -0.096 0.000 0.620 148 A CB -0.437 18.500 19.000 -0.106 0.000 0.821 148 A HN 0.483 nan 8.150 nan 0.000 0.443 149 I N -0.225 120.222 120.570 -0.205 0.000 2.127 149 I HA -0.244 3.925 4.170 -0.003 0.000 0.241 149 I C 2.371 178.409 176.117 -0.131 0.000 1.075 149 I CA 1.364 62.527 61.300 -0.229 0.000 1.334 149 I CB -0.588 37.195 38.000 -0.361 0.000 1.040 149 I HN 0.143 nan 8.210 nan 0.000 0.405 150 V N 1.100 120.953 119.914 -0.101 0.000 2.278 150 V HA -0.349 3.769 4.120 -0.003 0.000 0.251 150 V C 2.394 178.481 176.094 -0.010 0.000 1.062 150 V CA 2.038 64.319 62.300 -0.032 0.000 1.038 150 V CB -0.794 31.032 31.823 0.005 0.000 0.646 150 V HN 0.425 nan 8.190 nan 0.000 0.447 151 K N -0.642 119.747 120.400 -0.019 0.000 2.283 151 K HA 0.001 4.320 4.320 -0.003 0.000 0.202 151 K C 1.891 178.478 176.600 -0.021 0.000 1.048 151 K CA 1.032 57.313 56.287 -0.009 0.000 0.948 151 K CB -0.093 32.403 32.500 -0.006 0.000 0.742 151 K HN 0.428 nan 8.250 nan 0.000 0.458 152 L N -0.134 121.063 121.223 -0.044 0.000 2.408 152 L HA 0.032 4.371 4.340 -0.003 0.000 0.215 152 L C 1.773 178.617 176.870 -0.045 0.000 1.081 152 L CA 0.477 55.289 54.840 -0.046 0.000 0.840 152 L CB 0.175 42.194 42.059 -0.067 0.000 1.002 152 L HN -0.056 nan 8.230 nan 0.000 0.468 153 K N -0.303 120.066 120.400 -0.051 0.000 2.511 153 K HA 0.423 4.741 4.320 -0.003 0.000 0.206 153 K C 0.537 177.124 176.600 -0.021 0.000 1.333 153 K CA 0.799 57.061 56.287 -0.041 0.000 0.957 153 K CB 1.716 34.179 32.500 -0.061 0.000 1.172 153 K HN 0.172 nan 8.250 nan 0.000 0.547 154 G N 1.708 110.499 108.800 -0.015 0.000 2.484 154 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.685 154 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.685 154 G C 0.325 175.237 174.900 0.022 0.000 1.294 154 G CA -0.064 45.042 45.100 0.011 0.000 0.879 154 G HN 0.026 nan 8.290 nan 0.000 0.646 155 E N 0.190 120.428 120.200 0.062 0.000 2.130 155 E HA -0.176 4.172 4.350 -0.003 0.000 0.196 155 E C 2.655 179.283 176.600 0.046 0.000 0.998 155 E CA 2.378 58.829 56.400 0.084 0.000 0.806 155 E CB -0.207 29.596 29.700 0.171 0.000 0.738 155 E HN 1.130 nan 8.360 nan 0.000 0.459 156 A N 1.268 124.113 122.820 0.042 0.000 1.883 156 A HA -0.156 4.163 4.320 -0.003 0.000 0.217 156 A C 2.439 180.046 177.584 0.038 0.000 1.186 156 A CA 2.157 54.217 52.037 0.038 0.000 0.624 156 A CB -0.908 18.111 19.000 0.032 0.000 0.822 156 A HN 0.448 nan 8.150 nan 0.000 0.444 157 A N -0.561 122.273 122.820 0.024 0.000 2.015 157 A HA 0.245 4.563 4.320 -0.003 0.000 0.219 157 A C 2.428 180.039 177.584 0.046 0.000 1.163 157 A CA 1.844 53.896 52.037 0.025 0.000 0.646 157 A CB -0.808 18.183 19.000 -0.014 0.000 0.806 157 A HN 1.000 nan 8.150 nan 0.000 0.448 158 A N -0.354 122.476 122.820 0.017 0.000 1.873 158 A HA 0.019 4.338 4.320 -0.003 0.000 0.215 158 A C 2.115 179.766 177.584 0.112 0.000 1.186 158 A CA 1.595 53.651 52.037 0.032 0.000 0.616 158 A CB -0.598 18.374 19.000 -0.047 0.000 0.823 158 A HN 0.678 nan 8.150 nan 0.000 0.442 159 L N -0.110 121.149 121.223 0.061 0.000 2.093 159 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 159 L C 2.278 179.197 176.870 0.081 0.000 1.085 159 L CA 2.486 57.359 54.840 0.056 0.000 0.755 159 L CB -0.423 41.658 42.059 0.036 0.000 0.904 159 L HN 0.435 nan 8.230 nan 0.000 0.435 160 K N -1.437 119.022 120.400 0.099 0.000 2.057 160 K HA -0.275 4.044 4.320 -0.003 0.000 0.207 160 K C 2.084 178.778 176.600 0.157 0.000 1.049 160 K CA 1.869 58.221 56.287 0.108 0.000 0.931 160 K CB -0.539 32.023 32.500 0.102 0.000 0.714 160 K HN 0.492 nan 8.250 nan 0.000 0.440 161 W N 1.584 122.873 121.300 -0.019 0.000 2.358 161 W HA -0.164 4.494 4.660 -0.003 0.000 0.303 161 W C 1.482 177.977 176.519 -0.039 0.000 1.208 161 W CA 1.376 58.706 57.345 -0.025 0.000 1.274 161 W CB -0.307 29.119 29.460 -0.057 0.000 1.138 161 W HN 0.021 nan 8.180 nan 0.000 0.515 162 L N 0.405 121.639 121.223 0.018 0.000 2.056 162 L HA -0.195 4.143 4.340 -0.003 0.000 0.207 162 L C 2.515 179.292 176.870 -0.156 0.000 1.078 162 L CA 1.595 56.337 54.840 -0.163 0.000 0.749 162 L CB -0.831 41.213 42.059 -0.025 0.000 0.901 162 L HN -0.130 nan 8.230 nan 0.000 0.433 163 K N -0.149 120.218 120.400 -0.056 0.000 2.148 163 K HA -0.073 4.245 4.320 -0.003 0.000 0.204 163 K C 2.094 178.666 176.600 -0.046 0.000 1.050 163 K CA 1.096 57.357 56.287 -0.044 0.000 0.942 163 K CB -0.306 32.192 32.500 -0.003 0.000 0.724 163 K HN 0.384 nan 8.250 nan 0.000 0.446 164 G N 1.219 110.018 108.800 -0.003 0.000 2.403 164 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.216 164 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.216 164 G C 1.467 176.419 174.900 0.087 0.000 1.154 164 G CA 0.251 45.430 45.100 0.132 0.000 0.784 164 G HN 0.064 nan 8.290 nan 0.000 0.538 165 L N -0.076 121.030 121.223 -0.195 0.000 2.027 165 L HA -0.027 4.311 4.340 -0.003 0.000 0.206 165 L C 2.776 179.520 176.870 -0.210 0.000 1.074 165 L CA 1.443 56.069 54.840 -0.357 0.000 0.745 165 L CB -0.286 41.210 42.059 -0.938 0.000 0.898 165 L HN 0.177 nan 8.230 nan 0.000 0.433 166 K N 0.674 120.953 120.400 -0.201 0.000 2.147 166 K HA -0.244 4.074 4.320 -0.003 0.000 0.205 166 K C 1.918 178.452 176.600 -0.111 0.000 1.049 166 K CA 1.514 57.758 56.287 -0.073 0.000 0.936 166 K CB -0.028 32.431 32.500 -0.069 0.000 0.722 166 K HN 0.136 nan 8.250 nan 0.000 0.446 167 E N -1.572 118.500 120.200 -0.214 0.000 2.216 167 E HA -0.076 4.272 4.350 -0.003 0.000 0.192 167 E C 0.832 177.023 176.600 -0.682 0.000 0.988 167 E CA 1.291 57.397 56.400 -0.491 0.000 0.834 167 E CB 0.047 29.324 29.700 -0.705 0.000 0.772 167 E HN 0.515 nan 8.360 nan 0.000 0.479 168 Y N -1.573 118.739 120.300 0.020 0.000 2.817 168 Y HA 0.408 4.956 4.550 -0.003 0.000 0.257 168 Y C 1.579 177.530 175.900 0.085 0.000 1.055 168 Y CA -0.114 58.021 58.100 0.058 0.000 1.319 168 Y CB -0.693 37.821 38.460 0.091 0.000 1.481 168 Y HN 0.028 nan 8.280 nan 0.000 0.471 169 G N 1.260 110.218 108.800 0.263 0.000 2.443 169 G HA2 0.213 4.171 3.960 -0.003 0.000 0.286 169 G HA3 0.213 4.171 3.960 -0.003 0.000 0.286 169 G C -0.727 174.277 174.900 0.174 0.000 1.393 169 G CA -0.179 45.072 45.100 0.251 0.000 1.080 169 G HN 0.125 nan 8.290 nan 0.000 0.566 170 K N 0.279 120.697 120.400 0.031 0.000 2.553 170 K HA 0.365 4.684 4.320 -0.003 0.000 0.250 170 K C -2.838 173.181 176.600 -0.969 0.000 0.953 170 K CA -1.824 54.241 56.287 -0.370 0.000 0.800 170 K CB 2.876 35.154 32.500 -0.370 0.000 1.243 170 K HN 0.249 nan 8.250 nan 0.000 0.435 171 P HA 0.124 nan 4.420 nan 0.000 0.281 171 P C -1.367 175.349 177.300 -0.973 0.000 1.252 171 P CA -0.148 62.160 63.100 -1.319 0.000 0.778 171 P CB 0.449 31.588 31.700 -0.935 0.000 0.895 172 Y N 1.010 121.012 120.300 -0.497 0.000 2.393 172 Y HA 0.408 4.956 4.550 -0.003 0.000 0.341 172 Y C 1.706 177.440 175.900 -0.276 0.000 0.988 172 Y CA -0.645 57.265 58.100 -0.317 0.000 1.078 172 Y CB 1.538 39.835 38.460 -0.271 0.000 1.203 172 Y HN 0.451 nan 8.280 nan 0.000 0.453 173 A N 2.771 125.562 122.820 -0.048 0.000 1.884 173 A HA -0.133 4.186 4.320 -0.003 0.000 0.219 173 A C 0.815 178.341 177.584 -0.097 0.000 1.197 173 A CA 1.765 53.752 52.037 -0.084 0.000 0.637 173 A CB -0.184 18.776 19.000 -0.067 0.000 0.827 173 A HN 0.544 nan 8.150 nan 0.000 0.450 174 K N -2.452 117.880 120.400 -0.114 0.000 2.409 174 K HA 0.328 4.647 4.320 -0.003 0.000 0.252 174 K C 0.277 176.742 176.600 -0.225 0.000 1.036 174 K CA -0.811 55.376 56.287 -0.166 0.000 0.871 174 K CB 0.501 32.885 32.500 -0.192 0.000 1.374 174 K HN 0.141 nan 8.250 nan 0.000 0.459 175 N N 0.950 119.457 118.700 -0.322 0.000 2.025 175 N HA -0.165 4.574 4.740 -0.003 0.000 0.194 175 N C 1.555 176.812 175.510 -0.422 0.000 1.044 175 N CA 2.170 54.996 53.050 -0.373 0.000 0.851 175 N CB -0.232 37.942 38.487 -0.521 0.000 1.036 175 N HN 0.648 nan 8.380 nan 0.000 0.422 176 S N 0.771 116.137 115.700 -0.556 0.000 2.402 176 S HA -0.101 4.367 4.470 -0.003 0.000 0.233 176 S C 2.189 176.567 174.600 -0.371 0.000 1.030 176 S CA 1.274 59.212 58.200 -0.437 0.000 1.003 176 S CB -0.816 62.146 63.200 -0.396 0.000 0.813 176 S HN 0.087 nan 8.310 nan 0.000 0.477 177 V N 2.057 121.773 119.914 -0.330 0.000 2.515 177 V HA -0.006 4.112 4.120 -0.003 0.000 0.250 177 V C 3.021 178.795 176.094 -0.534 0.000 1.058 177 V CA 1.429 63.539 62.300 -0.317 0.000 1.064 177 V CB -1.395 30.314 31.823 -0.190 0.000 0.675 177 V HN 0.679 nan 8.190 nan 0.000 0.461 178 A N -0.217 122.269 122.820 -0.556 0.000 2.016 178 A HA -0.051 4.268 4.320 -0.003 0.000 0.217 178 A C 2.076 179.326 177.584 -0.555 0.000 1.162 178 A CA 1.456 52.995 52.037 -0.832 0.000 0.662 178 A CB -0.314 18.486 19.000 -0.333 0.000 0.812 178 A HN 0.442 nan 8.150 nan 0.000 0.450 179 L N -0.210 120.784 121.223 -0.381 0.000 2.068 179 L HA -0.078 4.260 4.340 -0.003 0.000 0.204 179 L C 2.394 179.078 176.870 -0.310 0.000 1.076 179 L CA 2.549 57.227 54.840 -0.269 0.000 0.753 179 L CB -0.887 41.033 42.059 -0.232 0.000 0.910 179 L HN 0.556 nan 8.230 nan 0.000 0.439 180 Q N -0.460 119.105 119.800 -0.393 0.000 2.135 180 Q HA -0.226 4.112 4.340 -0.003 0.000 0.204 180 Q C 2.079 177.940 176.000 -0.231 0.000 0.981 180 Q CA 1.915 57.523 55.803 -0.326 0.000 0.856 180 Q CB -0.214 28.346 28.738 -0.297 0.000 0.902 180 Q HN 0.654 nan 8.270 nan 0.000 0.425 181 A N -0.100 122.520 122.820 -0.334 0.000 1.908 181 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 181 A C 2.157 179.652 177.584 -0.148 0.000 1.181 181 A CA 1.699 53.561 52.037 -0.292 0.000 0.627 181 A CB -0.653 17.952 19.000 -0.659 0.000 0.818 181 A HN 0.319 nan 8.150 nan 0.000 0.445 182 V N -0.243 119.581 119.914 -0.150 0.000 2.548 182 V HA -0.158 3.961 4.120 -0.003 0.000 0.249 182 V C 2.441 178.547 176.094 0.019 0.000 1.055 182 V CA 2.125 64.406 62.300 -0.032 0.000 1.065 182 V CB -0.617 31.196 31.823 -0.018 0.000 0.681 182 V HN 0.690 nan 8.190 nan 0.000 0.462 183 E N 0.903 121.111 120.200 0.013 0.000 2.274 183 E HA -0.121 4.227 4.350 -0.003 0.000 0.194 183 E C 1.822 178.474 176.600 0.088 0.000 0.996 183 E CA 0.923 57.386 56.400 0.105 0.000 0.840 183 E CB -0.157 29.626 29.700 0.138 0.000 0.772 183 E HN 0.567 nan 8.360 nan 0.000 0.491 184 N N -0.454 118.260 118.700 0.023 0.000 2.415 184 N HA 0.087 4.825 4.740 -0.003 0.000 0.176 184 N C 0.850 176.367 175.510 0.012 0.000 1.042 184 N CA 1.083 54.144 53.050 0.019 0.000 0.902 184 N CB 0.678 39.161 38.487 -0.006 0.000 0.986 184 N HN 0.260 nan 8.380 nan 0.000 0.447 185 G N 0.708 109.516 108.800 0.014 0.000 2.131 185 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.201 185 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.201 185 G C 0.628 175.547 174.900 0.031 0.000 1.000 185 G CA 0.211 45.322 45.100 0.018 0.000 0.680 185 G HN 0.358 nan 8.290 nan 0.000 0.514 186 E N -0.930 119.290 120.200 0.034 0.000 2.158 186 E HA 0.344 4.692 4.350 -0.003 0.000 0.191 186 E C 1.008 177.664 176.600 0.093 0.000 0.982 186 E CA 0.837 57.270 56.400 0.056 0.000 0.823 186 E CB 0.689 30.423 29.700 0.057 0.000 0.766 186 E HN 0.623 nan 8.360 nan 0.000 0.468 187 I N -0.275 120.357 120.570 0.102 0.000 2.752 187 I HA 0.020 4.189 4.170 -0.003 0.000 0.295 187 I C -0.491 175.711 176.117 0.141 0.000 1.219 187 I CA -0.519 60.867 61.300 0.144 0.000 1.030 187 I CB 2.010 40.141 38.000 0.217 0.000 1.259 187 I HN -0.211 nan 8.210 nan 0.000 0.423 188 D N 3.971 124.479 120.400 0.179 0.000 2.137 188 D HA -0.057 4.581 4.640 -0.003 0.000 0.189 188 D C 0.400 176.834 176.300 0.224 0.000 0.998 188 D CA 2.326 56.456 54.000 0.218 0.000 0.839 188 D CB 0.133 41.113 40.800 0.300 0.000 0.962 188 D HN 0.579 nan 8.370 nan 0.000 0.446 189 A N -1.461 121.487 122.820 0.214 0.000 2.504 189 A HA 0.877 5.195 4.320 -0.003 0.000 0.285 189 A C -1.518 176.096 177.584 0.050 0.000 1.261 189 A CA 0.043 52.159 52.037 0.132 0.000 0.741 189 A CB 1.747 20.809 19.000 0.102 0.000 1.327 189 A HN 0.297 nan 8.150 nan 0.000 0.441 190 A N -0.729 122.069 122.820 -0.037 0.000 2.594 190 A HA 0.594 4.913 4.320 -0.003 0.000 0.296 190 A C -2.056 175.460 177.584 -0.114 0.000 1.061 190 A CA -0.472 51.539 52.037 -0.043 0.000 0.689 190 A CB 0.729 19.723 19.000 -0.011 0.000 1.280 190 A HN 0.917 nan 8.150 nan 0.000 0.406 191 L N 2.673 123.848 121.223 -0.080 0.000 2.278 191 L HA 0.662 5.001 4.340 -0.003 0.000 0.287 191 L C 0.321 177.192 176.870 0.002 0.000 1.072 191 L CA 0.269 55.075 54.840 -0.057 0.000 0.819 191 L CB -0.064 42.030 42.059 0.058 0.000 1.176 191 L HN 0.705 nan 8.230 nan 0.000 0.435 192 I N -0.223 120.328 120.570 -0.033 0.000 3.550 192 I HA 0.649 4.817 4.170 -0.003 0.000 0.307 192 I C -0.723 175.378 176.117 -0.027 0.000 1.178 192 I CA -1.149 60.142 61.300 -0.017 0.000 1.001 192 I CB 2.038 40.016 38.000 -0.037 0.000 1.360 192 I HN 0.196 nan 8.210 nan 0.000 0.477 193 N N 2.857 121.532 118.700 -0.042 0.000 2.421 193 N HA 0.204 4.942 4.740 -0.003 0.000 0.285 193 N C 0.535 175.984 175.510 -0.101 0.000 1.027 193 N CA -0.512 52.469 53.050 -0.115 0.000 0.918 193 N CB 1.319 39.598 38.487 -0.347 0.000 1.152 193 N HN 0.776 nan 8.380 nan 0.000 0.485 194 N N 2.723 121.443 118.700 0.034 0.000 2.272 194 N HA -0.259 4.479 4.740 -0.003 0.000 0.185 194 N C 1.380 177.058 175.510 0.280 0.000 1.014 194 N CA 1.584 54.752 53.050 0.196 0.000 0.870 194 N CB -0.402 38.284 38.487 0.331 0.000 0.975 194 N HN 0.733 nan 8.380 nan 0.000 0.433 195 Y N -0.504 119.825 120.300 0.049 0.000 2.181 195 Y HA -0.041 4.508 4.550 -0.002 0.000 0.288 195 Y C 2.081 177.993 175.900 0.020 0.000 1.146 195 Y CA 0.804 58.858 58.100 -0.077 0.000 1.164 195 Y CB -1.284 37.023 38.460 -0.255 0.000 0.982 195 Y HN -0.082 nan 8.280 nan 0.000 0.515 196 Y N -1.276 118.927 120.300 -0.162 0.000 2.315 196 Y HA -0.239 4.310 4.550 -0.003 0.000 0.288 196 Y C 2.262 178.241 175.900 0.132 0.000 1.154 196 Y CA 1.173 59.235 58.100 -0.063 0.000 1.229 196 Y CB -0.416 37.878 38.460 -0.277 0.000 0.980 196 Y HN 0.389 nan 8.280 nan 0.000 0.540 197 W N -0.270 121.146 121.300 0.192 0.000 2.481 197 W HA -0.070 4.588 4.660 -0.002 0.000 0.293 197 W C 2.152 178.844 176.519 0.289 0.000 1.201 197 W CA 1.442 58.922 57.345 0.225 0.000 1.328 197 W CB -0.495 29.057 29.460 0.154 0.000 1.112 197 W HN 0.029 nan 8.180 nan 0.000 0.546 198 H N 0.008 119.331 119.070 0.421 0.000 2.352 198 H HA -0.128 4.426 4.556 -0.003 0.000 0.299 198 H C 2.272 177.679 175.328 0.132 0.000 1.097 198 H CA 2.568 58.785 56.048 0.282 0.000 1.311 198 H CB -0.741 29.234 29.762 0.356 0.000 1.377 198 H HN 0.192 nan 8.280 nan 0.000 0.504 199 A N -0.312 122.687 122.820 0.299 0.000 2.067 199 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 199 A C 2.016 179.683 177.584 0.139 0.000 1.158 199 A CA 1.122 53.312 52.037 0.255 0.000 0.661 199 A CB -0.686 18.473 19.000 0.266 0.000 0.801 199 A HN 0.448 nan 8.150 nan 0.000 0.452 200 F N 0.613 120.470 119.950 -0.155 0.000 2.219 200 F HA 0.199 4.724 4.527 -0.003 0.000 0.294 200 F C 2.400 177.983 175.800 -0.362 0.000 1.086 200 F CA 0.708 58.560 58.000 -0.246 0.000 1.330 200 F CB -0.556 38.261 39.000 -0.304 0.000 1.047 200 F HN 0.208 nan 8.300 nan 0.000 0.495 201 A N 0.772 123.147 122.820 -0.742 0.000 1.930 201 A HA -0.144 4.175 4.320 -0.003 0.000 0.217 201 A C 2.410 179.721 177.584 -0.456 0.000 1.175 201 A CA 1.517 53.078 52.037 -0.793 0.000 0.627 201 A CB -0.822 17.524 19.000 -1.089 0.000 0.815 201 A HN 0.451 nan 8.150 nan 0.000 0.443 202 R N -0.071 120.259 120.500 -0.283 0.000 2.075 202 R HA -0.168 4.171 4.340 -0.003 0.000 0.232 202 R C 2.156 178.358 176.300 -0.163 0.000 1.126 202 R CA 1.786 57.785 56.100 -0.168 0.000 0.963 202 R CB -0.319 29.948 30.300 -0.056 0.000 0.858 202 R HN 0.696 nan 8.270 nan 0.000 0.435 203 E N 0.171 120.278 120.200 -0.154 0.000 2.031 203 E HA -0.201 4.148 4.350 -0.003 0.000 0.193 203 E C 1.471 177.955 176.600 -0.193 0.000 0.994 203 E CA 1.228 57.553 56.400 -0.125 0.000 0.800 203 E CB 0.192 29.854 29.700 -0.063 0.000 0.752 203 E HN 0.177 nan 8.360 nan 0.000 0.447 204 K N -0.475 119.720 120.400 -0.342 0.000 1.980 204 K HA 0.090 4.409 4.320 -0.003 0.000 0.208 204 K C 0.838 177.272 176.600 -0.276 0.000 1.043 204 K CA 1.201 57.275 56.287 -0.356 0.000 0.938 204 K CB -0.201 31.934 32.500 -0.609 0.000 0.724 204 K HN 0.275 nan 8.250 nan 0.000 0.438 205 G N 0.499 109.112 108.800 -0.312 0.000 2.952 205 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.431 205 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.431 205 G C 0.220 174.974 174.900 -0.243 0.000 1.325 205 G CA -0.188 44.776 45.100 -0.226 0.000 1.146 205 G HN -0.030 nan 8.290 nan 0.000 0.581 206 V N 2.099 121.885 119.914 -0.213 0.000 2.357 206 V HA -0.273 3.846 4.120 -0.003 0.000 0.257 206 V C 2.575 178.594 176.094 -0.126 0.000 1.082 206 V CA 3.104 65.308 62.300 -0.161 0.000 1.078 206 V CB -0.025 31.758 31.823 -0.067 0.000 0.663 206 V HN 0.780 nan 8.190 nan 0.000 0.455 207 Q N -0.522 119.206 119.800 -0.120 0.000 2.437 207 Q HA -0.087 4.251 4.340 -0.003 0.000 0.210 207 Q C 1.572 177.471 176.000 -0.167 0.000 0.972 207 Q CA 1.558 57.295 55.803 -0.110 0.000 0.903 207 Q CB -0.504 28.185 28.738 -0.081 0.000 0.967 207 Q HN 0.841 nan 8.270 nan 0.000 0.486 208 N N -0.654 117.920 118.700 -0.210 0.000 2.236 208 N HA 0.082 4.820 4.740 -0.003 0.000 0.196 208 N C -0.657 174.652 175.510 -0.336 0.000 1.114 208 N CA -0.162 52.737 53.050 -0.252 0.000 0.859 208 N CB 1.172 39.538 38.487 -0.202 0.000 0.982 208 N HN -0.131 nan 8.380 nan 0.000 0.493 209 V N 1.418 121.146 119.914 -0.309 0.000 2.394 209 V HA 0.130 4.248 4.120 -0.003 0.000 0.282 209 V C 0.480 176.486 176.094 -0.147 0.000 1.031 209 V CA -0.541 61.632 62.300 -0.212 0.000 0.881 209 V CB 1.284 32.984 31.823 -0.205 0.000 0.982 209 V HN 0.329 nan 8.190 nan 0.000 0.451 210 H N 1.678 120.808 119.070 0.100 0.000 2.497 210 H HA 0.045 4.600 4.556 -0.002 0.000 0.282 210 H C 1.317 176.689 175.328 0.074 0.000 1.003 210 H CA 0.919 57.013 56.048 0.077 0.000 1.307 210 H CB 0.451 30.251 29.762 0.063 0.000 1.437 210 H HN 0.714 nan 8.280 nan 0.000 0.544 211 T N 0.461 115.181 114.554 0.278 0.000 2.898 211 T HA 0.435 4.783 4.350 -0.003 0.000 0.301 211 T C 0.459 175.209 174.700 0.082 0.000 1.049 211 T CA -0.674 61.539 62.100 0.189 0.000 1.095 211 T CB 1.942 71.033 68.868 0.372 0.000 0.976 211 T HN 0.015 nan 8.240 nan 0.000 0.539 212 R N 1.010 121.252 120.500 -0.429 0.000 2.740 212 R HA 0.500 4.838 4.340 -0.003 0.000 0.273 212 R C -0.775 175.077 176.300 -0.747 0.000 0.998 212 R CA -0.914 54.772 56.100 -0.689 0.000 0.900 212 R CB 1.851 31.773 30.300 -0.631 0.000 1.223 212 R HN 0.703 nan 8.270 nan 0.000 0.466 213 L N 1.706 122.497 121.223 -0.720 0.000 2.357 213 L HA 0.470 4.809 4.340 -0.003 0.000 0.273 213 L C 0.545 177.387 176.870 -0.047 0.000 1.080 213 L CA -0.635 53.942 54.840 -0.439 0.000 0.803 213 L CB 1.050 42.792 42.059 -0.529 0.000 1.174 213 L HN 0.496 nan 8.230 nan 0.000 0.443 214 N N 1.713 120.332 118.700 -0.136 0.000 2.258 214 N HA 0.422 5.160 4.740 -0.003 0.000 0.299 214 N C -1.851 173.487 175.510 -0.287 0.000 1.047 214 N CA -0.394 52.642 53.050 -0.023 0.000 0.814 214 N CB 1.871 40.341 38.487 -0.029 0.000 1.413 214 N HN 0.240 nan 8.380 nan 0.000 0.478 215 F N 2.071 122.013 119.950 -0.013 0.000 2.467 215 F HA 0.247 4.773 4.527 -0.003 0.000 0.336 215 F C 1.527 177.274 175.800 -0.089 0.000 1.123 215 F CA -0.898 57.078 58.000 -0.040 0.000 0.964 215 F CB 1.752 40.739 39.000 -0.021 0.000 1.136 215 F HN 0.332 nan 8.300 nan 0.000 0.447 216 V N 1.222 121.146 119.914 0.017 0.000 2.488 216 V HA 0.103 4.221 4.120 -0.003 0.000 0.246 216 V C 1.227 177.166 176.094 -0.258 0.000 1.046 216 V CA 0.554 62.794 62.300 -0.100 0.000 1.053 216 V CB -0.842 30.941 31.823 -0.066 0.000 0.679 216 V HN 0.932 nan 8.190 nan 0.000 0.458 217 R N -0.773 119.657 120.500 -0.117 0.000 3.724 217 R HA -0.300 4.038 4.340 -0.003 0.000 0.526 217 R C 0.635 176.892 176.300 -0.072 0.000 0.241 217 R CA 1.165 57.200 56.100 -0.108 0.000 1.638 217 R CB -1.764 28.460 30.300 -0.127 0.000 0.980 217 R HN 0.796 nan 8.270 nan 0.000 0.575 218 H N 1.134 120.213 119.070 0.014 0.000 2.791 218 H HA -0.142 4.413 4.556 -0.003 0.000 0.302 218 H C -0.102 175.223 175.328 -0.005 0.000 1.198 218 H CA 0.295 56.345 56.048 0.004 0.000 1.145 218 H CB -0.954 28.811 29.762 0.005 0.000 1.385 218 H HN 0.464 nan 8.280 nan 0.000 0.409 219 R N -1.072 119.486 120.500 0.097 0.000 3.610 219 R HA -0.196 4.142 4.340 -0.003 0.000 0.274 219 R C -0.098 176.216 176.300 0.022 0.000 1.123 219 R CA 1.371 57.496 56.100 0.043 0.000 0.747 219 R CB -2.151 28.169 30.300 0.033 0.000 1.149 219 R HN 0.719 nan 8.270 nan 0.000 0.471 220 D N -0.130 120.283 120.400 0.021 0.000 2.357 220 D HA 0.177 4.816 4.640 -0.003 0.000 0.242 220 D C -1.237 175.028 176.300 -0.060 0.000 1.153 220 D CA -1.641 52.349 54.000 -0.015 0.000 0.918 220 D CB 0.895 41.685 40.800 -0.017 0.000 1.181 220 D HN -0.127 nan 8.370 nan 0.000 0.435 221 P HA 0.106 nan 4.420 nan 0.000 0.229 221 P C 0.912 178.107 177.300 -0.175 0.000 1.160 221 P CA 0.566 63.568 63.100 -0.164 0.000 0.777 221 P CB 0.308 31.856 31.700 -0.254 0.000 0.814 222 G N -0.114 108.603 108.800 -0.138 0.000 2.744 222 G HA2 0.004 3.962 3.960 -0.003 0.000 0.211 222 G HA3 0.004 3.962 3.960 -0.003 0.000 0.211 222 G C 1.164 176.018 174.900 -0.077 0.000 1.143 222 G CA 0.493 45.529 45.100 -0.106 0.000 0.788 222 G HN 0.305 nan 8.290 nan 0.000 0.534 223 A N 0.107 122.889 122.820 -0.062 0.000 2.415 223 A HA 0.517 4.835 4.320 -0.003 0.000 0.248 223 A C 0.670 178.223 177.584 -0.052 0.000 1.299 223 A CA -0.567 51.447 52.037 -0.037 0.000 0.899 223 A CB -0.145 18.844 19.000 -0.018 0.000 0.997 223 A HN 0.327 nan 8.150 nan 0.000 0.506 224 L N 1.084 122.267 121.223 -0.068 0.000 2.584 224 L HA 0.208 4.546 4.340 -0.003 0.000 0.272 224 L C -0.471 176.342 176.870 -0.096 0.000 1.195 224 L CA 0.807 55.605 54.840 -0.069 0.000 0.920 224 L CB 0.322 42.336 42.059 -0.075 0.000 1.173 224 L HN 0.044 nan 8.230 nan 0.000 0.489 225 V N 4.866 124.695 119.914 -0.141 0.000 2.384 225 V HA 0.433 4.552 4.120 -0.003 0.000 0.287 225 V C 0.282 176.102 176.094 -0.458 0.000 1.020 225 V CA -0.252 61.860 62.300 -0.313 0.000 0.850 225 V CB 1.700 33.258 31.823 -0.441 0.000 0.987 225 V HN 0.924 nan 8.190 nan 0.000 0.436 226 T N 2.557 116.883 114.554 -0.379 0.000 2.799 226 T HA 0.665 5.014 4.350 -0.003 0.000 0.286 226 T C -0.768 173.668 174.700 -0.439 0.000 0.973 226 T CA -0.398 61.531 62.100 -0.284 0.000 1.035 226 T CB 0.611 69.411 68.868 -0.113 0.000 0.932 226 T HN 0.335 nan 8.240 nan 0.000 0.469 227 Y N 1.092 121.362 120.300 -0.051 0.000 2.419 227 Y HA 0.605 5.153 4.550 -0.002 0.000 0.328 227 Y C 0.878 176.714 175.900 -0.107 0.000 1.162 227 Y CA -0.911 57.154 58.100 -0.058 0.000 1.174 227 Y CB 1.838 40.284 38.460 -0.024 0.000 1.228 227 Y HN 0.721 nan 8.280 nan 0.000 0.473 228 S N 0.135 115.856 115.700 0.035 0.000 2.607 228 S HA 0.899 5.367 4.470 -0.003 0.000 0.303 228 S C -0.057 174.523 174.600 -0.033 0.000 1.086 228 S CA -0.527 57.619 58.200 -0.089 0.000 0.995 228 S CB 1.881 64.972 63.200 -0.181 0.000 1.084 228 S HN 0.978 nan 8.310 nan 0.000 0.507 229 G N -0.296 108.446 108.800 -0.097 0.000 2.749 229 G HA2 0.788 4.746 3.960 -0.003 0.000 0.300 229 G HA3 0.788 4.746 3.960 -0.003 0.000 0.300 229 G C -1.907 173.012 174.900 0.031 0.000 1.352 229 G CA -0.289 44.815 45.100 0.006 0.000 0.789 229 G HN 0.994 nan 8.290 nan 0.000 0.509 230 A N -1.609 121.281 122.820 0.115 0.000 2.572 230 A HA 1.056 5.374 4.320 -0.003 0.000 0.295 230 A C -0.484 177.216 177.584 0.193 0.000 1.072 230 A CA 0.148 52.269 52.037 0.140 0.000 0.691 230 A CB 1.549 20.623 19.000 0.123 0.000 1.291 230 A HN 2.441 nan 8.150 nan 0.000 0.404 231 A N 0.196 123.150 122.820 0.222 0.000 2.609 231 A HA 0.779 5.097 4.320 -0.003 0.000 0.291 231 A C -1.288 176.429 177.584 0.222 0.000 1.096 231 A CA -0.461 51.729 52.037 0.256 0.000 0.684 231 A CB 1.118 20.316 19.000 0.331 0.000 1.282 231 A HN 1.535 nan 8.150 nan 0.000 0.412 232 V N 0.817 120.833 119.914 0.171 0.000 2.769 232 V HA 0.553 4.671 4.120 -0.003 0.000 0.312 232 V C -0.743 175.406 176.094 0.092 0.000 1.058 232 V CA -0.555 61.819 62.300 0.123 0.000 0.952 232 V CB 1.456 33.337 31.823 0.097 0.000 1.019 232 V HN 0.712 nan 8.190 nan 0.000 0.445 233 L N 3.051 124.302 121.223 0.046 0.000 2.343 233 L HA 0.481 4.820 4.340 -0.003 0.000 0.275 233 L C 1.231 178.105 176.870 0.007 0.000 1.056 233 L CA -0.001 54.845 54.840 0.009 0.000 0.804 233 L CB 0.702 42.730 42.059 -0.051 0.000 1.203 233 L HN 0.516 nan 8.230 nan 0.000 0.440 234 K N 0.293 120.695 120.400 0.005 0.000 2.442 234 K HA -0.080 4.238 4.320 -0.003 0.000 0.198 234 K C 1.351 177.947 176.600 -0.006 0.000 1.042 234 K CA 1.181 57.471 56.287 0.005 0.000 0.958 234 K CB 0.029 32.532 32.500 0.006 0.000 0.766 234 K HN 0.765 nan 8.250 nan 0.000 0.474 235 S N -0.402 115.286 115.700 -0.020 0.000 2.575 235 S HA 0.043 4.511 4.470 -0.003 0.000 0.215 235 S C 0.732 175.318 174.600 -0.024 0.000 0.966 235 S CA -0.541 57.643 58.200 -0.025 0.000 0.911 235 S CB 0.305 63.479 63.200 -0.042 0.000 0.780 235 S HN 0.024 nan 8.310 nan 0.000 0.514 236 S N 1.195 116.885 115.700 -0.018 0.000 2.562 236 S HA 0.168 4.636 4.470 -0.003 0.000 0.281 236 S C 0.865 175.464 174.600 -0.002 0.000 1.333 236 S CA -0.395 57.798 58.200 -0.012 0.000 1.052 236 S CB 0.611 63.811 63.200 0.000 0.000 0.884 236 S HN 0.574 nan 8.310 nan 0.000 0.506 237 Q N 2.562 122.361 119.800 -0.000 0.000 2.247 237 Q HA 0.167 4.505 4.340 -0.003 0.000 0.211 237 Q C -0.318 175.688 176.000 0.010 0.000 0.861 237 Q CA 0.142 55.947 55.803 0.005 0.000 0.949 237 Q CB 0.137 28.877 28.738 0.003 0.000 1.115 237 Q HN 0.674 nan 8.270 nan 0.000 0.507 238 N N 0.230 118.938 118.700 0.013 0.000 2.541 238 N HA 0.140 4.878 4.740 -0.003 0.000 0.297 238 N C 0.136 175.665 175.510 0.031 0.000 1.503 238 N CA -0.128 52.935 53.050 0.021 0.000 0.919 238 N CB 0.704 39.201 38.487 0.017 0.000 1.305 238 N HN -0.032 nan 8.380 nan 0.000 0.501 239 K N 0.792 121.210 120.400 0.030 0.000 2.152 239 K HA -0.198 4.121 4.320 -0.003 0.000 0.206 239 K C 1.374 178.005 176.600 0.052 0.000 1.048 239 K CA 1.546 57.856 56.287 0.039 0.000 0.933 239 K CB 0.029 32.548 32.500 0.031 0.000 0.721 239 K HN 0.475 nan 8.250 nan 0.000 0.447 240 D N 1.340 121.769 120.400 0.049 0.000 2.103 240 D HA -0.255 4.384 4.640 -0.003 0.000 0.190 240 D C 1.342 177.692 176.300 0.084 0.000 0.997 240 D CA 1.797 55.831 54.000 0.057 0.000 0.833 240 D CB -0.387 40.441 40.800 0.046 0.000 0.961 240 D HN 0.541 nan 8.370 nan 0.000 0.447 241 E N 0.225 120.482 120.200 0.095 0.000 2.474 241 E HA 0.339 4.687 4.350 -0.003 0.000 0.195 241 E C 1.916 178.608 176.600 0.154 0.000 1.039 241 E CA 0.351 56.843 56.400 0.154 0.000 0.881 241 E CB 0.165 29.963 29.700 0.163 0.000 0.970 241 E HN 0.340 nan 8.360 nan 0.000 0.486 242 A N 2.496 125.376 122.820 0.098 0.000 1.898 242 A HA -0.097 4.221 4.320 -0.003 0.000 0.214 242 A C 2.115 179.777 177.584 0.131 0.000 1.183 242 A CA 1.048 53.139 52.037 0.090 0.000 0.622 242 A CB -0.185 18.852 19.000 0.063 0.000 0.824 242 A HN 0.051 nan 8.150 nan 0.000 0.444 243 K N 0.169 120.635 120.400 0.110 0.000 2.009 243 K HA -0.160 4.159 4.320 -0.003 0.000 0.210 243 K C 2.010 178.684 176.600 0.123 0.000 1.049 243 K CA 1.717 58.065 56.287 0.102 0.000 0.929 243 K CB -0.251 32.298 32.500 0.082 0.000 0.714 243 K HN 0.384 nan 8.250 nan 0.000 0.440 244 K N 0.065 120.563 120.400 0.164 0.000 2.127 244 K HA -0.208 4.110 4.320 -0.003 0.000 0.208 244 K C 2.022 178.782 176.600 0.268 0.000 1.047 244 K CA 1.553 57.984 56.287 0.240 0.000 0.927 244 K CB -0.272 32.415 32.500 0.312 0.000 0.716 244 K HN 0.095 nan 8.250 nan 0.000 0.450 245 F N 1.219 121.118 119.950 -0.083 0.000 2.113 245 F HA -0.162 4.363 4.527 -0.003 0.000 0.297 245 F C 1.943 177.637 175.800 -0.176 0.000 1.103 245 F CA 0.986 58.705 58.000 -0.469 0.000 1.248 245 F CB -0.322 38.283 39.000 -0.659 0.000 0.999 245 F HN -0.294 nan 8.300 nan 0.000 0.475 246 V N 0.534 120.362 119.914 -0.144 0.000 2.490 246 V HA -0.255 3.863 4.120 -0.003 0.000 0.250 246 V C 2.706 178.738 176.094 -0.103 0.000 1.061 246 V CA 1.586 63.783 62.300 -0.172 0.000 1.064 246 V CB -1.627 30.196 31.823 0.001 0.000 0.670 246 V HN 0.462 nan 8.190 nan 0.000 0.461 247 A N -0.563 122.255 122.820 -0.003 0.000 1.930 247 A HA -0.191 4.128 4.320 -0.003 0.000 0.217 247 A C 2.079 179.695 177.584 0.053 0.000 1.175 247 A CA 1.705 53.767 52.037 0.042 0.000 0.627 247 A CB -0.606 18.450 19.000 0.095 0.000 0.815 247 A HN 0.510 nan 8.150 nan 0.000 0.443 248 F N 0.528 120.428 119.950 -0.083 0.000 2.113 248 F HA -0.081 4.444 4.527 -0.003 0.000 0.297 248 F C 1.909 177.613 175.800 -0.159 0.000 1.103 248 F CA 1.490 59.458 58.000 -0.053 0.000 1.248 248 F CB -0.294 38.734 39.000 0.046 0.000 0.999 248 F HN 0.128 nan 8.300 nan 0.000 0.475 249 L N -0.057 121.044 121.223 -0.204 0.000 2.043 249 L HA -0.288 4.050 4.340 -0.003 0.000 0.212 249 L C 2.620 179.380 176.870 -0.183 0.000 1.075 249 L CA 1.518 56.185 54.840 -0.289 0.000 0.752 249 L CB -1.057 40.752 42.059 -0.416 0.000 0.891 249 L HN 0.286 nan 8.230 nan 0.000 0.432 250 A N -0.451 122.292 122.820 -0.128 0.000 2.081 250 A HA 0.188 4.506 4.320 -0.003 0.000 0.214 250 A C 1.419 178.952 177.584 -0.085 0.000 1.158 250 A CA 0.630 52.625 52.037 -0.070 0.000 0.724 250 A CB -0.697 18.288 19.000 -0.025 0.000 0.826 250 A HN 0.350 nan 8.150 nan 0.000 0.463 251 G N -0.796 107.920 108.800 -0.140 0.000 2.544 251 G HA2 0.269 4.227 3.960 -0.003 0.000 0.242 251 G HA3 0.269 4.227 3.960 -0.003 0.000 0.242 251 G C 0.720 175.504 174.900 -0.193 0.000 1.247 251 G CA 0.172 45.184 45.100 -0.146 0.000 0.840 251 G HN 0.397 nan 8.290 nan 0.000 0.578 252 K N 0.093 120.426 120.400 -0.111 0.000 2.034 252 K HA -0.216 4.102 4.320 -0.003 0.000 0.214 252 K C 2.151 178.654 176.600 -0.162 0.000 1.051 252 K CA 2.153 58.390 56.287 -0.084 0.000 0.931 252 K CB -0.170 32.313 32.500 -0.028 0.000 0.715 252 K HN 0.719 nan 8.250 nan 0.000 0.446 253 E N -0.841 119.218 120.200 -0.235 0.000 2.085 253 E HA -0.166 4.183 4.350 -0.003 0.000 0.194 253 E C 1.922 178.237 176.600 -0.475 0.000 0.994 253 E CA 1.409 57.647 56.400 -0.271 0.000 0.801 253 E CB -0.291 29.291 29.700 -0.197 0.000 0.743 253 E HN 0.528 nan 8.360 nan 0.000 0.453 254 G N 0.375 108.600 108.800 -0.958 0.000 2.422 254 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.218 254 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.218 254 G C 1.521 176.242 174.900 -0.298 0.000 1.146 254 G CA 0.421 44.977 45.100 -0.907 0.000 0.769 254 G HN 0.202 nan 8.290 nan 0.000 0.547 255 Q N 0.139 119.802 119.800 -0.228 0.000 2.167 255 Q HA 0.013 4.351 4.340 -0.003 0.000 0.202 255 Q C 2.691 178.664 176.000 -0.045 0.000 0.970 255 Q CA 0.711 56.457 55.803 -0.094 0.000 0.855 255 Q CB -0.166 28.533 28.738 -0.066 0.000 0.911 255 Q HN 0.486 nan 8.270 nan 0.000 0.438 256 R N 0.060 120.525 120.500 -0.058 0.000 2.115 256 R HA 0.025 4.363 4.340 -0.003 0.000 0.226 256 R C 2.218 178.535 176.300 0.027 0.000 1.100 256 R CA 0.863 56.958 56.100 -0.008 0.000 0.980 256 R CB -0.174 30.119 30.300 -0.013 0.000 0.875 256 R HN 0.157 nan 8.270 nan 0.000 0.445 257 A N 1.439 124.277 122.820 0.030 0.000 1.855 257 A HA -0.145 4.174 4.320 -0.003 0.000 0.215 257 A C 2.096 179.734 177.584 0.089 0.000 1.191 257 A CA 1.013 53.105 52.037 0.092 0.000 0.613 257 A CB -0.487 18.617 19.000 0.174 0.000 0.829 257 A HN 0.265 nan 8.150 nan 0.000 0.442 258 L N 0.541 121.807 121.223 0.073 0.000 2.017 258 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 258 L C 2.445 179.360 176.870 0.074 0.000 1.073 258 L CA 2.965 57.848 54.840 0.073 0.000 0.745 258 L CB -0.926 41.172 42.059 0.064 0.000 0.894 258 L HN 0.489 nan 8.230 nan 0.000 0.432 259 T N -3.097 111.500 114.554 0.073 0.000 3.163 259 T HA 0.169 4.518 4.350 -0.003 0.000 0.260 259 T C 1.530 176.380 174.700 0.250 0.000 1.156 259 T CA 0.508 62.682 62.100 0.124 0.000 1.072 259 T CB -0.499 68.417 68.868 0.079 0.000 0.937 259 T HN 0.411 nan 8.240 nan 0.000 0.528 260 A N 1.063 123.989 122.820 0.177 0.000 2.132 260 A HA 0.431 4.749 4.320 -0.003 0.000 0.213 260 A C 2.295 180.001 177.584 0.203 0.000 1.154 260 A CA 0.786 52.906 52.037 0.139 0.000 0.753 260 A CB -0.156 18.890 19.000 0.077 0.000 0.826 260 A HN 0.811 nan 8.150 nan 0.000 0.469 261 V N -4.654 115.419 119.914 0.266 0.000 3.473 261 V HA 0.486 4.605 4.120 -0.003 0.000 0.253 261 V C 0.450 176.717 176.094 0.289 0.000 1.340 261 V CA -0.072 62.388 62.300 0.266 0.000 1.103 261 V CB -0.217 31.672 31.823 0.109 0.000 0.881 261 V HN 0.165 nan 8.190 nan 0.000 0.451 262 R N 1.103 121.671 120.500 0.113 0.000 2.532 262 R HA 0.823 5.162 4.340 -0.003 0.000 0.295 262 R C 0.326 176.244 176.300 -0.638 0.000 0.968 262 R CA 0.207 56.192 56.100 -0.192 0.000 0.916 262 R CB 1.670 31.892 30.300 -0.130 0.000 1.124 262 R HN 0.332 nan 8.270 nan 0.000 0.463 263 A N 3.071 125.317 122.820 -0.956 0.000 2.734 263 A HA 0.173 4.492 4.320 -0.003 0.000 0.279 263 A C -0.431 176.817 177.584 -0.560 0.000 1.386 263 A CA -0.090 51.248 52.037 -1.165 0.000 0.987 263 A CB -0.459 17.875 19.000 -1.111 0.000 1.041 263 A HN 0.668 nan 8.150 nan 0.000 0.569 264 E N 0.269 120.261 120.200 -0.348 0.000 2.174 264 E HA 0.316 4.664 4.350 -0.003 0.000 0.282 264 E C -1.212 175.339 176.600 -0.082 0.000 0.992 264 E CA -0.737 55.578 56.400 -0.142 0.000 0.803 264 E CB 0.744 30.368 29.700 -0.126 0.000 1.090 264 E HN 0.501 nan 8.360 nan 0.000 0.396 265 Y N 3.083 123.319 120.300 -0.107 0.000 2.805 265 Y HA -0.003 4.546 4.550 -0.003 0.000 0.331 265 Y C -1.942 173.938 175.900 -0.033 0.000 1.241 265 Y CA -1.610 56.453 58.100 -0.061 0.000 1.546 265 Y CB -0.430 38.000 38.460 -0.050 0.000 1.248 265 Y HN 0.340 nan 8.280 nan 0.000 0.559 266 P HA 0.118 nan 4.420 nan 0.000 0.276 266 P C 0.283 177.630 177.300 0.079 0.000 1.235 266 P CA -0.111 63.023 63.100 0.057 0.000 0.772 266 P CB 0.826 32.540 31.700 0.023 0.000 0.871 267 L N 0.896 122.163 121.223 0.074 0.000 2.341 267 L HA 0.051 4.389 4.340 -0.003 0.000 0.214 267 L C 1.187 178.070 176.870 0.023 0.000 1.115 267 L CA 0.528 55.412 54.840 0.073 0.000 0.820 267 L CB -0.351 41.764 42.059 0.093 0.000 0.944 267 L HN 0.467 nan 8.230 nan 0.000 0.452 268 N N 1.836 120.541 118.700 0.009 0.000 2.452 268 N HA 0.038 4.776 4.740 -0.003 0.000 0.266 268 N C -1.668 173.803 175.510 -0.065 0.000 1.175 268 N CA -1.267 51.773 53.050 -0.017 0.000 0.945 268 N CB 1.524 40.016 38.487 0.007 0.000 1.063 268 N HN -0.032 nan 8.380 nan 0.000 0.472 269 P HA -0.034 nan 4.420 nan 0.000 0.233 269 P C 0.100 177.238 177.300 -0.270 0.000 1.167 269 P CA 0.944 63.898 63.100 -0.244 0.000 0.770 269 P CB 0.188 31.704 31.700 -0.307 0.000 0.837 270 H N -0.664 118.407 119.070 0.000 0.000 2.538 270 H HA 0.255 4.809 4.556 -0.002 0.000 0.286 270 H C 0.324 175.647 175.328 -0.008 0.000 1.035 270 H CA -0.044 56.001 56.048 -0.005 0.000 1.169 270 H CB 0.186 29.942 29.762 -0.011 0.000 1.417 270 H HN 0.018 nan 8.280 nan 0.000 0.567 271 V N 1.584 121.532 119.914 0.056 0.000 2.555 271 V HA 0.240 4.359 4.120 -0.003 0.000 0.302 271 V C 0.149 176.257 176.094 0.023 0.000 1.038 271 V CA -0.873 61.448 62.300 0.035 0.000 0.887 271 V CB 2.729 34.562 31.823 0.017 0.000 0.991 271 V HN -0.101 nan 8.190 nan 0.000 0.434 272 V N 3.090 123.018 119.914 0.024 0.000 2.357 272 V HA 0.380 4.498 4.120 -0.003 0.000 0.284 272 V C 0.442 176.552 176.094 0.026 0.000 1.018 272 V CA -0.332 61.980 62.300 0.021 0.000 0.841 272 V CB 1.589 33.424 31.823 0.020 0.000 0.991 272 V HN 0.916 nan 8.190 nan 0.000 0.437 273 S N 3.068 118.785 115.700 0.028 0.000 2.579 273 S HA 0.084 4.552 4.470 -0.003 0.000 0.275 273 S C 1.484 176.133 174.600 0.080 0.000 1.345 273 S CA 0.340 58.583 58.200 0.072 0.000 1.031 273 S CB 0.965 64.195 63.200 0.050 0.000 0.892 273 S HN 1.049 nan 8.310 nan 0.000 0.529 274 T N 1.675 116.288 114.554 0.098 0.000 3.129 274 T HA 0.268 4.617 4.350 -0.003 0.000 0.251 274 T C 0.081 174.668 174.700 -0.189 0.000 1.117 274 T CA 0.071 62.126 62.100 -0.075 0.000 1.034 274 T CB -0.477 68.281 68.868 -0.183 0.000 0.968 274 T HN 0.362 nan 8.240 nan 0.000 0.526 275 F N 1.689 121.657 119.950 0.030 0.000 2.458 275 F HA 0.455 4.980 4.527 -0.003 0.000 0.330 275 F C 0.548 176.414 175.800 0.109 0.000 1.082 275 F CA -1.800 56.275 58.000 0.124 0.000 0.995 275 F CB 0.884 39.959 39.000 0.125 0.000 1.170 275 F HN -0.140 nan 8.300 nan 0.000 0.478 276 N N 3.948 122.878 118.700 0.383 0.000 2.736 276 N HA 0.066 4.804 4.740 -0.003 0.000 0.307 276 N C -0.932 174.720 175.510 0.237 0.000 1.212 276 N CA 0.380 53.585 53.050 0.257 0.000 1.158 276 N CB -0.301 38.321 38.487 0.226 0.000 1.460 276 N HN 0.396 nan 8.380 nan 0.000 0.514 277 L N 1.434 122.686 121.223 0.049 0.000 2.296 277 L HA 0.278 4.617 4.340 -0.003 0.000 0.286 277 L C 1.015 177.834 176.870 -0.085 0.000 1.023 277 L CA -0.889 53.837 54.840 -0.190 0.000 0.812 277 L CB 1.361 43.041 42.059 -0.631 0.000 1.223 277 L HN 0.308 nan 8.230 nan 0.000 0.421 278 E N 3.324 123.519 120.200 -0.008 0.000 2.374 278 E HA 0.319 4.667 4.350 -0.003 0.000 0.260 278 E C -2.517 174.153 176.600 0.117 0.000 1.101 278 E CA -2.089 54.331 56.400 0.033 0.000 0.907 278 E CB 0.001 29.692 29.700 -0.015 0.000 1.014 278 E HN 0.249 nan 8.360 nan 0.000 0.427 279 P HA -0.053 nan 4.420 nan 0.000 0.262 279 P C 0.539 177.919 177.300 0.133 0.000 1.182 279 P CA 0.243 63.398 63.100 0.092 0.000 0.761 279 P CB 0.387 32.111 31.700 0.039 0.000 0.795 280 I N 3.328 124.009 120.570 0.185 0.000 2.300 280 I HA -0.359 3.810 4.170 -0.003 0.000 0.252 280 I C 1.723 177.832 176.117 -0.012 0.000 1.119 280 I CA 1.843 63.189 61.300 0.076 0.000 1.384 280 I CB -0.098 37.961 38.000 0.099 0.000 1.062 280 I HN 0.382 nan 8.210 nan 0.000 0.426 281 A N 0.168 122.999 122.820 0.018 0.000 2.067 281 A HA -0.188 4.131 4.320 -0.003 0.000 0.219 281 A C 2.201 179.783 177.584 -0.003 0.000 1.158 281 A CA 1.272 53.314 52.037 0.008 0.000 0.661 281 A CB -0.414 18.592 19.000 0.010 0.000 0.801 281 A HN 0.443 nan 8.150 nan 0.000 0.452 282 K N -0.237 120.159 120.400 -0.007 0.000 2.365 282 K HA 0.097 4.415 4.320 -0.003 0.000 0.199 282 K C 1.443 178.021 176.600 -0.037 0.000 1.045 282 K CA 0.574 56.853 56.287 -0.012 0.000 0.962 282 K CB -0.244 32.249 32.500 -0.010 0.000 0.759 282 K HN 0.495 nan 8.250 nan 0.000 0.469 283 L N 0.902 122.077 121.223 -0.080 0.000 2.201 283 L HA -0.115 4.223 4.340 -0.003 0.000 0.212 283 L C 0.348 177.201 176.870 -0.029 0.000 1.105 283 L CA 0.900 55.682 54.840 -0.097 0.000 0.775 283 L CB -0.500 41.440 42.059 -0.199 0.000 0.913 283 L HN 0.290 nan 8.230 nan 0.000 0.440 284 E N -0.952 119.242 120.200 -0.011 0.000 2.637 284 E HA -0.204 4.144 4.350 -0.003 0.000 0.265 284 E C 0.385 176.995 176.600 0.017 0.000 1.073 284 E CA 0.102 56.515 56.400 0.021 0.000 0.778 284 E CB -1.228 28.509 29.700 0.062 0.000 1.362 284 E HN 0.538 nan 8.360 nan 0.000 0.413 285 A N 1.578 124.398 122.820 -0.000 0.000 2.540 285 A HA 0.239 4.557 4.320 -0.003 0.000 0.239 285 A C -1.426 176.173 177.584 0.024 0.000 1.061 285 A CA -0.606 51.432 52.037 0.002 0.000 0.758 285 A CB 0.052 19.050 19.000 -0.005 0.000 0.991 285 A HN 0.069 nan 8.150 nan 0.000 0.502 286 P HA 0.107 nan 4.420 nan 0.000 0.272 286 P C -0.653 176.665 177.300 0.029 0.000 1.223 286 P CA -0.209 62.899 63.100 0.014 0.000 0.784 286 P CB 0.577 32.272 31.700 -0.009 0.000 0.923 287 Q N 1.711 121.524 119.800 0.022 0.000 2.296 287 Q HA 0.387 4.726 4.340 -0.003 0.000 0.262 287 Q C -1.176 174.837 176.000 0.022 0.000 0.981 287 Q CA 0.073 55.891 55.803 0.025 0.000 0.905 287 Q CB 0.108 28.853 28.738 0.011 0.000 1.186 287 Q HN 0.234 nan 8.270 nan 0.000 0.399 288 V N 3.120 123.056 119.914 0.037 0.000 3.012 288 V HA 0.518 4.637 4.120 -0.003 0.000 0.307 288 V C -0.522 175.597 176.094 0.042 0.000 1.166 288 V CA -0.619 61.700 62.300 0.032 0.000 0.974 288 V CB 2.256 34.097 31.823 0.029 0.000 1.040 288 V HN 0.943 nan 8.190 nan 0.000 0.428 289 S N 2.444 118.165 115.700 0.035 0.000 2.645 289 S HA 0.789 5.257 4.470 -0.003 0.000 0.266 289 S C 0.323 174.954 174.600 0.051 0.000 1.258 289 S CA -0.011 58.215 58.200 0.043 0.000 0.990 289 S CB 1.361 64.583 63.200 0.036 0.000 0.967 289 S HN 1.588 nan 8.310 nan 0.000 0.556 290 A N 1.221 124.077 122.820 0.060 0.000 2.466 290 A HA 0.468 4.787 4.320 -0.003 0.000 0.238 290 A C 0.644 178.252 177.584 0.041 0.000 1.074 290 A CA -0.342 51.727 52.037 0.053 0.000 0.774 290 A CB -0.590 18.442 19.000 0.053 0.000 1.015 290 A HN 0.811 nan 8.150 nan 0.000 0.498 291 T N 2.010 116.584 114.554 0.034 0.000 2.884 291 T HA 0.463 4.811 4.350 -0.003 0.000 0.298 291 T C 0.783 175.503 174.700 0.032 0.000 0.998 291 T CA 0.556 62.675 62.100 0.031 0.000 1.124 291 T CB 0.424 69.307 68.868 0.026 0.000 0.931 291 T HN 0.939 nan 8.240 nan 0.000 0.531 292 T N -0.405 114.170 114.554 0.036 0.000 2.952 292 T HA 0.433 4.782 4.350 -0.003 0.000 0.286 292 T C 1.579 176.302 174.700 0.038 0.000 1.024 292 T CA -0.965 61.157 62.100 0.036 0.000 1.029 292 T CB 0.924 69.812 68.868 0.034 0.000 1.094 292 T HN 0.152 nan 8.240 nan 0.000 0.515 293 V N 1.605 121.540 119.914 0.034 0.000 2.231 293 V HA -0.216 3.903 4.120 -0.003 0.000 0.248 293 V C 2.985 179.105 176.094 0.042 0.000 1.054 293 V CA 2.606 64.927 62.300 0.035 0.000 1.015 293 V CB -1.347 30.494 31.823 0.030 0.000 0.638 293 V HN 1.032 nan 8.190 nan 0.000 0.444 294 S N -1.067 114.657 115.700 0.039 0.000 2.419 294 S HA -0.243 4.225 4.470 -0.003 0.000 0.235 294 S C 1.943 176.588 174.600 0.075 0.000 1.019 294 S CA 1.624 59.850 58.200 0.043 0.000 0.982 294 S CB -0.298 62.915 63.200 0.020 0.000 0.789 294 S HN 0.681 nan 8.310 nan 0.000 0.490 295 E N 0.895 121.139 120.200 0.074 0.000 2.072 295 E HA -0.050 4.298 4.350 -0.003 0.000 0.190 295 E C 2.049 178.709 176.600 0.099 0.000 0.982 295 E CA 0.834 57.296 56.400 0.103 0.000 0.803 295 E CB 0.110 29.851 29.700 0.068 0.000 0.755 295 E HN 0.396 nan 8.360 nan 0.000 0.453 296 K N 0.223 120.664 120.400 0.068 0.000 2.103 296 K HA -0.137 4.181 4.320 -0.003 0.000 0.204 296 K C 2.084 178.722 176.600 0.063 0.000 1.052 296 K CA 1.041 57.360 56.287 0.053 0.000 0.945 296 K CB 0.007 32.534 32.500 0.045 0.000 0.722 296 K HN -0.019 nan 8.250 nan 0.000 0.443 297 E N 1.062 121.308 120.200 0.077 0.000 2.058 297 E HA -0.245 4.104 4.350 -0.003 0.000 0.194 297 E C 1.998 178.671 176.600 0.121 0.000 0.997 297 E CA 1.542 57.991 56.400 0.081 0.000 0.801 297 E CB -0.188 29.555 29.700 0.072 0.000 0.746 297 E HN 0.293 nan 8.360 nan 0.000 0.450 298 H N -0.263 118.817 119.070 0.017 0.000 2.321 298 H HA 0.022 4.576 4.556 -0.002 0.000 0.300 298 H C 1.725 177.064 175.328 0.017 0.000 1.087 298 H CA 2.236 58.293 56.048 0.015 0.000 1.319 298 H CB -0.639 29.129 29.762 0.009 0.000 1.379 298 H HN 0.216 nan 8.280 nan 0.000 0.501 299 A N -0.820 121.945 122.820 -0.092 0.000 1.930 299 A HA -0.135 4.184 4.320 -0.003 0.000 0.217 299 A C 2.553 180.103 177.584 -0.057 0.000 1.175 299 A CA 1.947 53.893 52.037 -0.153 0.000 0.627 299 A CB -0.945 18.004 19.000 -0.085 0.000 0.815 299 A HN 0.550 nan 8.150 nan 0.000 0.443 300 T N -0.797 113.760 114.554 0.005 0.000 2.867 300 T HA -0.110 4.238 4.350 -0.003 0.000 0.268 300 T C 2.095 176.815 174.700 0.032 0.000 1.057 300 T CA 1.668 63.788 62.100 0.034 0.000 1.136 300 T CB -0.177 68.719 68.868 0.046 0.000 0.874 300 T HN 0.443 nan 8.240 nan 0.000 0.466 301 R N 0.845 121.365 120.500 0.034 0.000 2.115 301 R HA 0.184 4.523 4.340 -0.003 0.000 0.226 301 R C 2.110 178.424 176.300 0.023 0.000 1.100 301 R CA 0.954 57.081 56.100 0.044 0.000 0.980 301 R CB -0.724 29.628 30.300 0.085 0.000 0.875 301 R HN 0.368 nan 8.270 nan 0.000 0.445 302 L N -0.132 121.078 121.223 -0.022 0.000 2.275 302 L HA -0.094 4.245 4.340 -0.003 0.000 0.215 302 L C 1.886 178.757 176.870 0.002 0.000 1.119 302 L CA 0.763 55.581 54.840 -0.036 0.000 0.790 302 L CB -0.233 41.752 42.059 -0.122 0.000 0.919 302 L HN 0.236 nan 8.230 nan 0.000 0.443 303 L N -0.779 120.458 121.223 0.023 0.000 2.109 303 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 303 L C 2.430 179.328 176.870 0.047 0.000 1.086 303 L CA 1.054 55.930 54.840 0.061 0.000 0.760 303 L CB -0.291 41.825 42.059 0.095 0.000 0.910 303 L HN 0.245 nan 8.230 nan 0.000 0.437 304 E N -0.153 120.069 120.200 0.036 0.000 2.051 304 E HA -0.259 4.090 4.350 -0.003 0.000 0.192 304 E C 2.211 178.825 176.600 0.023 0.000 0.991 304 E CA 1.157 57.574 56.400 0.029 0.000 0.799 304 E CB -0.048 29.669 29.700 0.029 0.000 0.748 304 E HN 0.526 nan 8.360 nan 0.000 0.449 305 Q N -0.014 119.800 119.800 0.022 0.000 2.170 305 Q HA -0.108 4.231 4.340 -0.003 0.000 0.203 305 Q C 2.033 178.040 176.000 0.012 0.000 0.976 305 Q CA 1.251 57.065 55.803 0.018 0.000 0.858 305 Q CB -0.055 28.696 28.738 0.022 0.000 0.907 305 Q HN 0.205 nan 8.270 nan 0.000 0.433 306 A N 0.219 123.047 122.820 0.012 0.000 2.119 306 A HA 0.236 4.554 4.320 -0.003 0.000 0.216 306 A C 1.334 178.917 177.584 -0.001 0.000 1.152 306 A CA 0.810 52.848 52.037 0.002 0.000 0.708 306 A CB -0.264 18.735 19.000 -0.001 0.000 0.805 306 A HN 0.424 nan 8.150 nan 0.000 0.460 307 G N -1.227 107.579 108.800 0.010 0.000 2.370 307 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.268 307 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.268 307 G C 0.287 175.197 174.900 0.017 0.000 1.122 307 G CA 0.424 45.528 45.100 0.007 0.000 0.963 307 G HN 0.364 nan 8.290 nan 0.000 0.500 308 M N -1.598 118.024 119.600 0.035 0.000 2.260 308 M HA 0.293 4.771 4.480 -0.003 0.000 0.295 308 M C 1.041 177.362 176.300 0.035 0.000 1.042 308 M CA 0.750 56.081 55.300 0.053 0.000 1.116 308 M CB 0.796 33.463 32.600 0.111 0.000 1.796 308 M HN 0.214 nan 8.290 nan 0.000 0.617 309 K N 0.000 120.421 120.400 0.035 0.000 2.780 309 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 309 K CA 0.000 56.303 56.287 0.027 0.000 0.838 309 K CB 0.000 32.525 32.500 0.041 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543