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 3lhl_1_A DATA FIRST_RESID 17 DATA SEQUENCE NYEESNLIVF GVGFDGTTSN RPGARFASSS XRKEFYGLET YSPFLDLDLE DATA SEQUENCE DYNICDYGDL EISVGSTEQV LKEIYQETYK IVRDSKVPFX IGGEHLVTLP DATA SEQUENCE AFKAVHEKYN DIYVIHFDAH TDLREEYNNS KNSHATVIKR IWDIVGDNKI DATA SEQUENCE FQFGIRSGTK EEFKFATEEK HTYXEIGGID TFENIVNXLN GKNIYLTIDL DATA SEQUENCE DVLDASVFPG TGTPEPGGVN YREFQEIFKI IKNSNINIVG CDIVELSPDY DATA SEQUENCE DTTGVSTVIA CKILRELCLI ISDKIK 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.610 175.510 0.166 0.000 1.280 17 N CA 0.000 53.140 53.050 0.151 0.000 0.885 17 N CB 0.000 38.556 38.487 0.115 0.000 1.341 18 Y N 2.660 123.019 120.300 0.097 0.000 2.030 18 Y HA -0.246 4.303 4.550 -0.002 0.000 0.274 18 Y C 2.258 178.165 175.900 0.012 0.000 1.153 18 Y CA 3.105 61.234 58.100 0.049 0.000 1.115 18 Y CB 0.011 38.533 38.460 0.104 0.000 0.969 18 Y HN 0.783 nan 8.280 nan 0.000 0.488 19 E N -0.462 119.815 120.200 0.130 0.000 2.160 19 E HA -0.251 4.098 4.350 -0.002 0.000 0.195 19 E C 1.696 178.268 176.600 -0.048 0.000 0.991 19 E CA 1.891 58.301 56.400 0.016 0.000 0.810 19 E CB -0.508 29.249 29.700 0.094 0.000 0.742 19 E HN 0.684 nan 8.360 nan 0.000 0.466 20 E N 0.770 120.962 120.200 -0.013 0.000 2.230 20 E HA 0.053 4.402 4.350 -0.002 0.000 0.192 20 E C 0.261 176.842 176.600 -0.032 0.000 0.987 20 E CA 0.232 56.626 56.400 -0.010 0.000 0.841 20 E CB 0.310 30.024 29.700 0.022 0.000 0.783 20 E HN 0.083 nan 8.360 nan 0.000 0.481 21 S N 1.227 116.888 115.700 -0.065 0.000 2.586 21 S HA 0.188 4.657 4.470 -0.002 0.000 0.274 21 S C 0.684 175.210 174.600 -0.124 0.000 1.281 21 S CA -0.645 57.517 58.200 -0.063 0.000 1.035 21 S CB 0.940 64.116 63.200 -0.040 0.000 0.962 21 S HN 0.177 nan 8.310 nan 0.000 0.512 22 N N 0.361 119.019 118.700 -0.070 0.000 2.356 22 N HA 0.119 4.858 4.740 -0.002 0.000 0.178 22 N C -0.481 174.986 175.510 -0.073 0.000 1.075 22 N CA 0.176 53.178 53.050 -0.080 0.000 0.889 22 N CB 0.041 38.503 38.487 -0.041 0.000 0.999 22 N HN 0.341 nan 8.380 nan 0.000 0.464 23 L N 2.066 123.263 121.223 -0.042 0.000 2.325 23 L HA 0.454 4.793 4.340 -0.002 0.000 0.281 23 L C -1.225 175.654 176.870 0.015 0.000 1.004 23 L CA -0.460 54.384 54.840 0.007 0.000 0.823 23 L CB 1.092 43.178 42.059 0.045 0.000 1.236 23 L HN -0.146 nan 8.230 nan 0.000 0.415 24 I N 6.842 127.435 120.570 0.039 0.000 2.354 24 I HA 0.328 4.497 4.170 -0.002 0.000 0.286 24 I C -0.316 175.930 176.117 0.215 0.000 1.007 24 I CA -0.559 60.770 61.300 0.049 0.000 1.167 24 I CB 1.436 39.394 38.000 -0.070 0.000 1.320 24 I HN 0.207 nan 8.210 nan 0.000 0.458 25 V N 8.158 128.168 119.914 0.160 0.000 2.407 25 V HA 0.515 4.633 4.120 -0.002 0.000 0.278 25 V C -0.203 176.020 176.094 0.216 0.000 1.037 25 V CA -0.462 61.879 62.300 0.068 0.000 0.900 25 V CB 1.040 32.761 31.823 -0.171 0.000 0.983 25 V HN 0.593 nan 8.190 nan 0.000 0.459 26 F N 1.970 121.939 119.950 0.031 0.000 2.631 26 F HA 0.928 5.454 4.527 -0.002 0.000 0.308 26 F C 0.127 175.955 175.800 0.047 0.000 1.097 26 F CA -0.897 57.155 58.000 0.087 0.000 0.952 26 F CB 1.556 40.670 39.000 0.190 0.000 1.307 26 F HN 0.619 nan 8.300 nan 0.000 0.450 27 G N 0.567 109.443 108.800 0.126 0.000 2.410 27 G HA2 0.592 4.551 3.960 -0.002 0.000 0.330 27 G HA3 0.592 4.551 3.960 -0.002 0.000 0.330 27 G C -1.845 173.146 174.900 0.152 0.000 1.142 27 G CA -1.103 44.012 45.100 0.026 0.000 0.902 27 G HN 0.768 nan 8.290 nan 0.000 0.491 28 V N 1.288 121.262 119.914 0.101 0.000 2.443 28 V HA 0.423 4.542 4.120 -0.002 0.000 0.272 28 V C 0.700 176.883 176.094 0.149 0.000 1.002 28 V CA -0.584 61.819 62.300 0.173 0.000 0.840 28 V CB 1.341 33.288 31.823 0.207 0.000 1.042 28 V HN 0.983 nan 8.190 nan 0.000 0.446 29 G N 3.782 112.653 108.800 0.119 0.000 2.985 29 G HA2 0.394 4.353 3.960 -0.002 0.000 0.282 29 G HA3 0.394 4.353 3.960 -0.002 0.000 0.282 29 G C -0.763 174.199 174.900 0.102 0.000 0.791 29 G CA 0.065 45.198 45.100 0.055 0.000 1.934 29 G HN 0.472 nan 8.290 nan 0.000 0.563 30 F N 2.007 121.943 119.950 -0.023 0.000 2.547 30 F HA 0.496 5.021 4.527 -0.002 0.000 0.316 30 F C -0.727 175.069 175.800 -0.007 0.000 1.121 30 F CA -1.591 56.403 58.000 -0.011 0.000 0.911 30 F CB 2.503 41.529 39.000 0.042 0.000 1.179 30 F HN 0.300 nan 8.300 nan 0.000 0.443 31 D N 1.973 121.840 120.400 -0.887 0.000 2.712 31 D HA 0.185 4.823 4.640 -0.002 0.000 0.300 31 D C 1.386 177.199 176.300 -0.811 0.000 1.521 31 D CA 0.093 53.670 54.000 -0.704 0.000 0.790 31 D CB -0.039 40.562 40.800 -0.331 0.000 1.155 31 D HN 0.663 nan 8.370 nan 0.000 0.456 32 G N 0.865 108.716 108.800 -1.582 0.000 2.485 32 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.221 32 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.221 32 G C 1.379 176.160 174.900 -0.198 0.000 1.115 32 G CA 1.530 46.229 45.100 -0.667 0.000 0.751 32 G HN 0.484 nan 8.290 nan 0.000 0.567 33 T N -2.494 111.985 114.554 -0.124 0.000 3.145 33 T HA 0.282 4.631 4.350 -0.002 0.000 0.255 33 T C 0.544 175.351 174.700 0.178 0.000 1.039 33 T CA 0.035 62.196 62.100 0.101 0.000 0.928 33 T CB 0.271 69.269 68.868 0.217 0.000 1.029 33 T HN -0.031 nan 8.240 nan 0.000 0.554 34 T N 1.835 116.419 114.554 0.050 0.000 2.744 34 T HA 0.443 4.792 4.350 -0.002 0.000 0.291 34 T C 0.743 175.469 174.700 0.043 0.000 0.957 34 T CA -0.597 61.543 62.100 0.067 0.000 1.002 34 T CB 1.694 70.490 68.868 -0.121 0.000 0.919 34 T HN 0.185 nan 8.240 nan 0.000 0.468 35 S N 3.058 118.810 115.700 0.086 0.000 2.370 35 S HA -0.013 4.456 4.470 -0.002 0.000 0.214 35 S C 1.985 176.609 174.600 0.040 0.000 1.033 35 S CA 0.007 58.231 58.200 0.039 0.000 0.941 35 S CB -0.075 63.133 63.200 0.013 0.000 0.886 35 S HN 0.611 nan 8.310 nan 0.000 0.521 36 N N 1.121 119.851 118.700 0.051 0.000 2.409 36 N HA 0.062 4.801 4.740 -0.002 0.000 0.179 36 N C 0.231 175.770 175.510 0.049 0.000 1.032 36 N CA 0.638 53.713 53.050 0.042 0.000 0.898 36 N CB 0.099 38.605 38.487 0.033 0.000 0.971 36 N HN 0.168 nan 8.380 nan 0.000 0.441 37 R N 1.041 121.573 120.500 0.053 0.000 2.835 37 R HA 0.293 4.631 4.340 -0.002 0.000 0.290 37 R C -2.441 173.973 176.300 0.190 0.000 1.410 37 R CA -1.311 54.844 56.100 0.092 0.000 1.590 37 R CB 1.017 31.273 30.300 -0.073 0.000 1.288 37 R HN 0.185 nan 8.270 nan 0.000 0.637 38 P HA 0.173 nan 4.420 nan 0.000 0.272 38 P C 0.642 178.011 177.300 0.116 0.000 1.240 38 P CA 0.451 63.597 63.100 0.076 0.000 0.791 38 P CB 1.207 32.925 31.700 0.030 0.000 0.978 39 G N -0.291 108.518 108.800 0.016 0.000 2.977 39 G HA2 -0.097 3.861 3.960 -0.002 0.000 0.211 39 G HA3 -0.097 3.861 3.960 -0.002 0.000 0.211 39 G C 1.074 175.993 174.900 0.031 0.000 0.994 39 G CA 0.439 45.568 45.100 0.048 0.000 0.795 39 G HN 0.639 nan 8.290 nan 0.000 0.518 40 A N 1.472 124.287 122.820 -0.009 0.000 2.070 40 A HA 0.075 4.394 4.320 -0.002 0.000 0.220 40 A C 2.199 179.745 177.584 -0.063 0.000 1.159 40 A CA 2.137 54.174 52.037 -0.001 0.000 0.656 40 A CB -0.562 18.431 19.000 -0.012 0.000 0.800 40 A HN 0.844 nan 8.150 nan 0.000 0.453 41 R N -1.651 118.714 120.500 -0.225 0.000 2.193 41 R HA -0.086 4.253 4.340 -0.002 0.000 0.229 41 R C 0.721 176.820 176.300 -0.336 0.000 1.110 41 R CA 1.678 57.576 56.100 -0.337 0.000 0.988 41 R CB -0.566 29.390 30.300 -0.573 0.000 0.871 41 R HN 0.407 nan 8.270 nan 0.000 0.458 42 F N 0.875 120.820 119.950 -0.009 0.000 2.765 42 F HA 0.410 4.936 4.527 -0.002 0.000 0.302 42 F C 2.353 178.147 175.800 -0.010 0.000 1.111 42 F CA -0.205 57.786 58.000 -0.015 0.000 1.359 42 F CB 0.062 39.036 39.000 -0.044 0.000 1.097 42 F HN 0.104 nan 8.300 nan 0.000 0.577 43 A N 0.774 123.675 122.820 0.136 0.000 1.852 43 A HA -0.306 4.013 4.320 -0.002 0.000 0.217 43 A C 2.509 180.129 177.584 0.061 0.000 1.215 43 A CA 2.931 55.025 52.037 0.095 0.000 0.641 43 A CB -1.365 17.680 19.000 0.076 0.000 0.838 43 A HN 0.395 nan 8.150 nan 0.000 0.450 44 S N 0.188 115.908 115.700 0.034 0.000 2.368 44 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 44 S C 2.112 176.717 174.600 0.008 0.000 1.030 44 S CA 2.011 60.206 58.200 -0.009 0.000 0.999 44 S CB -1.063 62.124 63.200 -0.021 0.000 0.844 44 S HN 1.064 nan 8.310 nan 0.000 0.459 45 S N 1.360 117.097 115.700 0.062 0.000 2.402 45 S HA 0.031 4.500 4.470 -0.002 0.000 0.229 45 S C 1.293 175.928 174.600 0.058 0.000 1.021 45 S CA 0.649 58.893 58.200 0.073 0.000 0.974 45 S CB -0.873 62.408 63.200 0.135 0.000 0.800 45 S HN 0.579 nan 8.310 nan 0.000 0.484 49 K N 0.323 120.719 120.400 -0.006 0.000 2.525 49 K HA 0.040 4.359 4.320 -0.002 0.000 0.192 49 K C 1.206 177.910 176.600 0.173 0.000 1.029 49 K CA 1.463 57.858 56.287 0.180 0.000 1.029 49 K CB 0.590 33.185 32.500 0.159 0.000 0.814 49 K HN 0.131 nan 8.250 nan 0.000 0.503 50 E N 0.457 120.693 120.200 0.060 0.000 2.228 50 E HA 0.031 4.380 4.350 -0.002 0.000 0.197 50 E C 1.351 177.992 176.600 0.068 0.000 0.909 50 E CA -0.092 56.354 56.400 0.076 0.000 0.911 50 E CB -0.284 29.450 29.700 0.057 0.000 0.887 50 E HN 0.191 nan 8.360 nan 0.000 0.481 51 F N 0.663 120.528 119.950 -0.141 0.000 2.147 51 F HA -0.273 4.253 4.527 -0.002 0.000 0.301 51 F C 1.327 177.086 175.800 -0.069 0.000 1.084 51 F CA 1.633 59.550 58.000 -0.138 0.000 1.268 51 F CB -0.388 38.484 39.000 -0.215 0.000 1.009 51 F HN 0.137 nan 8.300 nan 0.000 0.486 52 Y N -0.108 120.244 120.300 0.086 0.000 2.062 52 Y HA -0.270 4.279 4.550 -0.002 0.000 0.276 52 Y C 2.728 178.584 175.900 -0.074 0.000 1.189 52 Y CA 1.588 59.698 58.100 0.016 0.000 1.130 52 Y CB -1.499 36.985 38.460 0.039 0.000 0.959 52 Y HN 0.065 nan 8.280 nan 0.000 0.499 53 G N -1.078 107.784 108.800 0.104 0.000 2.920 53 G HA2 0.187 4.146 3.960 -0.002 0.000 0.208 53 G HA3 0.187 4.146 3.960 -0.002 0.000 0.208 53 G C 0.126 174.987 174.900 -0.065 0.000 1.159 53 G CA -0.090 45.019 45.100 0.016 0.000 0.784 53 G HN 0.010 nan 8.290 nan 0.000 0.535 54 L N 1.038 122.158 121.223 -0.173 0.000 2.375 54 L HA 0.334 4.672 4.340 -0.002 0.000 0.271 54 L C 0.279 177.030 176.870 -0.199 0.000 1.107 54 L CA -0.806 53.909 54.840 -0.209 0.000 0.806 54 L CB 0.980 42.847 42.059 -0.320 0.000 1.146 54 L HN 0.006 nan 8.230 nan 0.000 0.447 55 E N 0.426 120.559 120.200 -0.112 0.000 2.413 55 E HA 0.008 4.357 4.350 -0.002 0.000 0.263 55 E C 0.914 177.478 176.600 -0.061 0.000 1.015 55 E CA 0.441 56.814 56.400 -0.045 0.000 0.916 55 E CB 0.548 30.262 29.700 0.022 0.000 0.947 55 E HN 0.708 nan 8.360 nan 0.000 0.440 56 T N -0.595 113.962 114.554 0.004 0.000 3.100 56 T HA -0.048 4.300 4.350 -0.002 0.000 0.253 56 T C 0.567 175.344 174.700 0.129 0.000 1.118 56 T CA 0.074 62.197 62.100 0.040 0.000 1.058 56 T CB -0.106 68.801 68.868 0.065 0.000 0.953 56 T HN 0.386 nan 8.240 nan 0.000 0.515 57 Y N 2.089 122.395 120.300 0.011 0.000 2.323 57 Y HA 0.583 5.132 4.550 -0.002 0.000 0.331 57 Y C -0.247 175.681 175.900 0.047 0.000 1.092 57 Y CA -1.880 56.241 58.100 0.034 0.000 1.150 57 Y CB 1.716 40.190 38.460 0.023 0.000 1.200 57 Y HN 0.060 nan 8.280 nan 0.000 0.472 58 S N 8.350 123.631 115.700 -0.699 0.000 2.520 58 S HA 0.367 4.836 4.470 -0.002 0.000 0.324 58 S C -1.898 172.192 174.600 -0.849 0.000 1.069 58 S CA -1.792 56.094 58.200 -0.522 0.000 1.121 58 S CB 0.874 63.959 63.200 -0.191 0.000 0.971 58 S HN 0.669 nan 8.310 nan 0.000 0.463 59 P HA -0.071 nan 4.420 nan 0.000 0.221 59 P C 1.267 178.557 177.300 -0.017 0.000 1.150 59 P CA 0.593 63.552 63.100 -0.234 0.000 0.800 59 P CB -0.011 31.717 31.700 0.047 0.000 0.787 60 F N 1.014 120.901 119.950 -0.106 0.000 2.146 60 F HA -0.043 4.482 4.527 -0.002 0.000 0.298 60 F C 1.978 177.762 175.800 -0.028 0.000 1.096 60 F CA 1.422 59.409 58.000 -0.023 0.000 1.275 60 F CB -0.663 38.358 39.000 0.036 0.000 1.008 60 F HN -0.281 nan 8.300 nan 0.000 0.480 61 L N -0.727 120.433 121.223 -0.105 0.000 2.556 61 L HA 0.114 4.453 4.340 -0.002 0.000 0.226 61 L C 0.197 177.001 176.870 -0.111 0.000 1.089 61 L CA 0.558 55.294 54.840 -0.173 0.000 0.864 61 L CB -0.301 41.721 42.059 -0.062 0.000 1.067 61 L HN 0.025 nan 8.230 nan 0.000 0.477 62 D N 1.117 121.440 120.400 -0.128 0.000 2.699 62 D HA -0.196 4.443 4.640 -0.002 0.000 0.239 62 D C -0.768 175.608 176.300 0.127 0.000 1.136 62 D CA 0.717 54.736 54.000 0.030 0.000 0.668 62 D CB -0.987 39.868 40.800 0.091 0.000 1.060 62 D HN 0.151 nan 8.370 nan 0.000 0.429 63 L N -0.132 121.123 121.223 0.054 0.000 2.393 63 L HA 0.607 4.946 4.340 -0.002 0.000 0.260 63 L C -0.220 176.790 176.870 0.233 0.000 1.002 63 L CA -1.048 53.903 54.840 0.184 0.000 0.818 63 L CB 2.116 44.271 42.059 0.160 0.000 1.369 63 L HN -0.038 nan 8.230 nan 0.000 0.412 64 D N 1.153 121.731 120.400 0.297 0.000 2.757 64 D HA 0.305 4.944 4.640 -0.002 0.000 0.249 64 D C 0.668 177.111 176.300 0.238 0.000 1.168 64 D CA -0.450 53.710 54.000 0.267 0.000 0.870 64 D CB 2.512 43.446 40.800 0.224 0.000 1.411 64 D HN 0.426 nan 8.370 nan 0.000 0.525 65 L N 2.567 123.936 121.223 0.243 0.000 2.189 65 L HA -0.172 4.167 4.340 -0.002 0.000 0.214 65 L C 1.884 178.869 176.870 0.192 0.000 1.097 65 L CA 1.187 56.198 54.840 0.285 0.000 0.764 65 L CB -0.073 42.121 42.059 0.225 0.000 0.900 65 L HN 0.500 nan 8.230 nan 0.000 0.436 66 E N -0.294 119.957 120.200 0.085 0.000 2.338 66 E HA -0.171 4.178 4.350 -0.002 0.000 0.197 66 E C 0.836 177.378 176.600 -0.098 0.000 1.007 66 E CA 0.648 57.057 56.400 0.016 0.000 0.849 66 E CB 0.009 29.716 29.700 0.012 0.000 0.774 66 E HN 0.512 nan 8.360 nan 0.000 0.506 67 D N -0.505 119.716 120.400 -0.298 0.000 2.328 67 D HA 0.021 4.660 4.640 -0.002 0.000 0.226 67 D C -0.420 175.428 176.300 -0.753 0.000 1.066 67 D CA 0.547 54.208 54.000 -0.564 0.000 0.861 67 D CB 0.176 40.513 40.800 -0.772 0.000 0.912 67 D HN 0.143 nan 8.370 nan 0.000 0.521 68 Y N -0.183 120.142 120.300 0.042 0.000 2.605 68 Y HA 0.329 4.878 4.550 -0.002 0.000 0.343 68 Y C 0.507 176.428 175.900 0.036 0.000 1.036 68 Y CA -1.309 56.813 58.100 0.035 0.000 1.065 68 Y CB 0.970 39.453 38.460 0.038 0.000 1.288 68 Y HN -0.328 nan 8.280 nan 0.000 0.481 69 N N 2.430 121.253 118.700 0.204 0.000 2.500 69 N HA 0.423 5.162 4.740 -0.002 0.000 0.236 69 N C -1.277 174.296 175.510 0.105 0.000 1.022 69 N CA 0.048 53.169 53.050 0.117 0.000 0.935 69 N CB 0.652 39.182 38.487 0.072 0.000 1.147 69 N HN 0.535 nan 8.380 nan 0.000 0.512 70 I N 1.050 121.685 120.570 0.107 0.000 2.465 70 I HA 0.260 4.429 4.170 -0.002 0.000 0.291 70 I C -0.054 176.111 176.117 0.080 0.000 1.014 70 I CA -0.883 60.468 61.300 0.085 0.000 1.093 70 I CB 2.266 40.327 38.000 0.101 0.000 1.267 70 I HN 0.316 nan 8.210 nan 0.000 0.431 71 C N 5.227 124.566 119.300 0.066 0.000 2.330 71 C HA 0.373 4.832 4.460 -0.002 0.000 0.344 71 C C -0.056 175.015 174.990 0.135 0.000 1.273 71 C CA -0.324 58.760 59.018 0.111 0.000 1.879 71 C CB 0.434 28.239 27.740 0.108 0.000 2.376 71 C HN 0.775 nan 8.230 nan 0.000 0.534 72 D N 3.825 124.322 120.400 0.160 0.000 2.467 72 D HA 0.151 4.790 4.640 -0.002 0.000 0.220 72 D C 0.162 176.620 176.300 0.263 0.000 1.103 72 D CA -0.165 53.920 54.000 0.142 0.000 0.886 72 D CB 0.184 41.032 40.800 0.079 0.000 1.025 72 D HN 0.715 nan 8.370 nan 0.000 0.514 73 Y N 3.061 123.431 120.300 0.117 0.000 2.578 73 Y HA 0.176 4.724 4.550 -0.002 0.000 0.297 73 Y C 1.681 177.642 175.900 0.101 0.000 1.176 73 Y CA 0.644 58.817 58.100 0.123 0.000 1.315 73 Y CB -0.226 38.331 38.460 0.162 0.000 1.031 73 Y HN 0.670 nan 8.280 nan 0.000 0.524 74 G N 0.296 109.210 108.800 0.190 0.000 2.598 74 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.244 74 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.244 74 G C -0.893 174.095 174.900 0.147 0.000 1.302 74 G CA -0.288 44.876 45.100 0.105 0.000 0.903 74 G HN 0.164 nan 8.290 nan 0.000 0.575 75 D N 0.191 120.652 120.400 0.102 0.000 2.210 75 D HA 0.466 5.105 4.640 -0.002 0.000 0.249 75 D C 0.509 176.886 176.300 0.128 0.000 1.062 75 D CA -0.374 53.704 54.000 0.130 0.000 0.891 75 D CB 1.774 42.629 40.800 0.091 0.000 1.186 75 D HN 0.531 nan 8.370 nan 0.000 0.432 76 L N 1.679 123.018 121.223 0.194 0.000 2.367 76 L HA 0.110 4.448 4.340 -0.002 0.000 0.275 76 L C 0.398 177.321 176.870 0.089 0.000 1.129 76 L CA 0.013 54.937 54.840 0.139 0.000 0.839 76 L CB 0.484 42.669 42.059 0.210 0.000 1.133 76 L HN 0.308 nan 8.230 nan 0.000 0.453 77 E N 5.930 126.156 120.200 0.043 0.000 2.257 77 E HA 0.329 4.678 4.350 -0.002 0.000 0.278 77 E C -0.831 175.792 176.600 0.039 0.000 1.049 77 E CA -0.269 56.152 56.400 0.035 0.000 0.876 77 E CB 0.436 30.142 29.700 0.011 0.000 1.035 77 E HN 0.642 nan 8.360 nan 0.000 0.419 78 I N 0.630 121.230 120.570 0.049 0.000 2.689 78 I HA 0.483 4.652 4.170 -0.002 0.000 0.299 78 I C -0.097 176.045 176.117 0.042 0.000 1.059 78 I CA -1.050 60.274 61.300 0.041 0.000 1.055 78 I CB 2.114 40.143 38.000 0.049 0.000 1.243 78 I HN 0.216 nan 8.210 nan 0.000 0.425 79 S N 2.682 118.399 115.700 0.028 0.000 2.600 79 S HA 0.457 4.926 4.470 -0.002 0.000 0.265 79 S C -0.034 174.602 174.600 0.060 0.000 1.325 79 S CA -0.581 57.639 58.200 0.034 0.000 1.002 79 S CB 1.506 64.719 63.200 0.021 0.000 0.921 79 S HN 0.651 nan 8.310 nan 0.000 0.554 80 V N -1.505 118.446 119.914 0.061 0.000 2.715 80 V HA 0.919 5.037 4.120 -0.002 0.000 0.310 80 V C 0.793 176.931 176.094 0.073 0.000 1.054 80 V CA -0.020 62.328 62.300 0.081 0.000 0.928 80 V CB 0.518 32.379 31.823 0.063 0.000 1.007 80 V HN 1.254 nan 8.190 nan 0.000 0.437 81 G N 2.076 110.931 108.800 0.092 0.000 2.175 81 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.244 81 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.244 81 G C 0.329 175.277 174.900 0.079 0.000 0.982 81 G CA 0.418 45.563 45.100 0.074 0.000 0.641 81 G HN 1.847 nan 8.290 nan 0.000 0.527 82 S N -0.502 115.254 115.700 0.093 0.000 2.737 82 S HA 0.595 5.064 4.470 -0.002 0.000 0.269 82 S C 1.268 175.915 174.600 0.079 0.000 1.150 82 S CA 0.830 59.075 58.200 0.074 0.000 1.077 82 S CB 1.022 64.244 63.200 0.037 0.000 1.075 82 S HN 0.348 nan 8.310 nan 0.000 0.476 83 T N 3.396 118.026 114.554 0.127 0.000 2.652 83 T HA -0.154 4.194 4.350 -0.002 0.000 0.267 83 T C 1.686 176.373 174.700 -0.021 0.000 1.039 83 T CA 1.887 64.059 62.100 0.121 0.000 1.153 83 T CB -0.402 68.601 68.868 0.226 0.000 0.863 83 T HN 0.839 nan 8.240 nan 0.000 0.428 84 E N 0.428 120.633 120.200 0.008 0.000 2.086 84 E HA -0.321 4.028 4.350 -0.002 0.000 0.200 84 E C 2.311 178.887 176.600 -0.039 0.000 1.012 84 E CA 1.640 58.030 56.400 -0.016 0.000 0.812 84 E CB -0.117 29.580 29.700 -0.005 0.000 0.743 84 E HN 0.319 nan 8.360 nan 0.000 0.453 85 Q N 0.248 120.029 119.800 -0.032 0.000 2.079 85 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 85 Q C 2.094 178.054 176.000 -0.065 0.000 0.974 85 Q CA 1.628 57.411 55.803 -0.034 0.000 0.840 85 Q CB -0.175 28.556 28.738 -0.012 0.000 0.898 85 Q HN 0.259 nan 8.270 nan 0.000 0.430 86 V N 0.461 120.293 119.914 -0.137 0.000 2.343 86 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 86 V C 2.298 178.264 176.094 -0.212 0.000 1.051 86 V CA 1.641 63.790 62.300 -0.251 0.000 1.036 86 V CB -0.625 30.806 31.823 -0.652 0.000 0.654 86 V HN 0.369 nan 8.190 nan 0.000 0.451 87 L N -0.442 120.668 121.223 -0.189 0.000 2.046 87 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 87 L C 2.597 179.478 176.870 0.019 0.000 1.077 87 L CA 1.789 56.584 54.840 -0.076 0.000 0.747 87 L CB -0.731 41.299 42.059 -0.049 0.000 0.896 87 L HN 0.306 nan 8.230 nan 0.000 0.432 88 K N 0.183 120.582 120.400 -0.001 0.000 2.097 88 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 88 K C 1.976 178.639 176.600 0.105 0.000 1.049 88 K CA 1.464 57.776 56.287 0.042 0.000 0.933 88 K CB -0.096 32.401 32.500 -0.004 0.000 0.717 88 K HN 0.407 nan 8.250 nan 0.000 0.442 89 E N 0.717 120.947 120.200 0.051 0.000 2.072 89 E HA -0.138 4.210 4.350 -0.002 0.000 0.191 89 E C 2.026 178.675 176.600 0.083 0.000 0.985 89 E CA 0.919 57.351 56.400 0.053 0.000 0.801 89 E CB -0.089 29.621 29.700 0.017 0.000 0.750 89 E HN 0.269 nan 8.360 nan 0.000 0.452 90 I N 0.374 121.005 120.570 0.102 0.000 2.226 90 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 90 I C 2.390 178.618 176.117 0.186 0.000 1.100 90 I CA 1.056 62.456 61.300 0.167 0.000 1.374 90 I CB -0.274 37.839 38.000 0.188 0.000 1.057 90 I HN 0.126 nan 8.210 nan 0.000 0.413 91 Y N 1.893 122.243 120.300 0.083 0.000 2.114 91 Y HA -0.343 4.206 4.550 -0.002 0.000 0.282 91 Y C 2.752 178.717 175.900 0.108 0.000 1.165 91 Y CA 1.754 59.909 58.100 0.092 0.000 1.148 91 Y CB -0.243 38.243 38.460 0.045 0.000 0.972 91 Y HN 0.153 nan 8.280 nan 0.000 0.504 92 Q N 0.189 120.083 119.800 0.156 0.000 2.030 92 Q HA -0.255 4.084 4.340 -0.002 0.000 0.204 92 Q C 2.245 178.251 176.000 0.010 0.000 0.986 92 Q CA 2.030 57.888 55.803 0.091 0.000 0.843 92 Q CB -0.661 28.140 28.738 0.104 0.000 0.904 92 Q HN 0.537 nan 8.270 nan 0.000 0.420 93 E N 0.158 120.333 120.200 -0.042 0.000 2.058 93 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 93 E C 1.915 178.392 176.600 -0.205 0.000 0.997 93 E CA 2.005 58.306 56.400 -0.165 0.000 0.801 93 E CB -0.283 29.221 29.700 -0.327 0.000 0.746 93 E HN 0.334 nan 8.360 nan 0.000 0.450 94 T N -0.054 114.426 114.554 -0.123 0.000 2.708 94 T HA -0.193 4.156 4.350 -0.002 0.000 0.266 94 T C 1.527 176.180 174.700 -0.078 0.000 1.037 94 T CA 1.484 63.573 62.100 -0.019 0.000 1.146 94 T CB -0.770 68.168 68.868 0.118 0.000 0.865 94 T HN 0.324 nan 8.240 nan 0.000 0.435 95 Y N 2.431 122.564 120.300 -0.278 0.000 2.114 95 Y HA -0.209 4.340 4.550 -0.002 0.000 0.282 95 Y C 2.193 178.015 175.900 -0.131 0.000 1.165 95 Y CA 1.392 59.322 58.100 -0.283 0.000 1.148 95 Y CB -0.342 37.861 38.460 -0.428 0.000 0.972 95 Y HN 0.103 nan 8.280 nan 0.000 0.504 96 K N -0.017 120.208 120.400 -0.293 0.000 2.103 96 K HA -0.167 4.151 4.320 -0.002 0.000 0.207 96 K C 2.092 178.575 176.600 -0.194 0.000 1.048 96 K CA 2.013 58.130 56.287 -0.283 0.000 0.930 96 K CB -0.322 32.121 32.500 -0.096 0.000 0.716 96 K HN 0.391 nan 8.250 nan 0.000 0.444 97 I N 0.480 120.980 120.570 -0.118 0.000 2.202 97 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 97 I C 2.191 178.251 176.117 -0.095 0.000 1.091 97 I CA 1.013 62.287 61.300 -0.042 0.000 1.368 97 I CB -0.284 37.703 38.000 -0.022 0.000 1.058 97 I HN -0.067 nan 8.210 nan 0.000 0.410 98 V N 0.996 120.833 119.914 -0.128 0.000 2.343 98 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 98 V C 2.643 178.615 176.094 -0.203 0.000 1.051 98 V CA 1.941 64.178 62.300 -0.105 0.000 1.036 98 V CB -0.847 30.934 31.823 -0.069 0.000 0.654 98 V HN 0.442 nan 8.190 nan 0.000 0.451 99 R N 0.386 120.641 120.500 -0.408 0.000 2.105 99 R HA -0.188 4.151 4.340 -0.002 0.000 0.239 99 R C 1.274 177.451 176.300 -0.204 0.000 1.135 99 R CA 1.926 57.780 56.100 -0.410 0.000 0.967 99 R CB -0.303 29.574 30.300 -0.705 0.000 0.861 99 R HN 0.472 nan 8.270 nan 0.000 0.442 100 D N 0.407 120.718 120.400 -0.149 0.000 2.323 100 D HA 0.048 4.687 4.640 -0.002 0.000 0.239 100 D C -0.251 175.996 176.300 -0.089 0.000 1.129 100 D CA 0.311 54.265 54.000 -0.076 0.000 0.865 100 D CB 0.366 41.169 40.800 0.005 0.000 0.913 100 D HN 0.045 nan 8.370 nan 0.000 0.517 101 S N 0.081 115.730 115.700 -0.085 0.000 3.706 101 S HA -0.205 4.264 4.470 -0.002 0.000 0.363 101 S C 0.147 174.714 174.600 -0.055 0.000 0.999 101 S CA 0.773 58.942 58.200 -0.050 0.000 1.143 101 S CB -1.018 62.157 63.200 -0.041 0.000 0.902 101 S HN 0.413 nan 8.310 nan 0.000 0.476 102 K N -0.359 120.002 120.400 -0.065 0.000 2.444 102 K HA 0.684 5.003 4.320 -0.002 0.000 0.252 102 K C -0.470 176.117 176.600 -0.022 0.000 0.993 102 K CA -0.991 55.245 56.287 -0.085 0.000 0.847 102 K CB 1.757 34.135 32.500 -0.204 0.000 1.340 102 K HN 0.015 nan 8.250 nan 0.000 0.446 103 V N 3.612 123.516 119.914 -0.017 0.000 2.406 103 V HA 0.257 4.376 4.120 -0.002 0.000 0.272 103 V C -2.150 173.987 176.094 0.072 0.000 1.043 103 V CA -1.674 60.636 62.300 0.017 0.000 0.915 103 V CB 0.953 32.762 31.823 -0.024 0.000 0.988 103 V HN 0.638 nan 8.190 nan 0.000 0.466 104 P HA 0.335 nan 4.420 nan 0.000 0.293 104 P C -0.873 176.593 177.300 0.276 0.000 1.300 104 P CA -0.076 63.198 63.100 0.290 0.000 0.792 104 P CB 1.201 33.120 31.700 0.364 0.000 0.925 108 G N 2.451 111.252 108.800 0.003 0.000 2.671 108 G HA2 0.767 4.725 3.960 -0.002 0.000 0.275 108 G HA3 0.767 4.725 3.960 -0.002 0.000 0.275 108 G C 0.452 175.398 174.900 0.076 0.000 1.368 108 G CA 0.174 45.313 45.100 0.065 0.000 1.044 108 G HN 0.553 nan 8.290 nan 0.000 0.543 109 G N -0.918 107.948 108.800 0.109 0.000 3.380 109 G HA2 0.394 4.353 3.960 -0.002 0.000 0.188 109 G HA3 0.394 4.353 3.960 -0.002 0.000 0.188 109 G C 0.417 175.367 174.900 0.084 0.000 1.892 109 G CA 0.280 45.420 45.100 0.067 0.000 0.912 109 G HN 0.846 nan 8.290 nan 0.000 0.609 110 E N -0.789 119.454 120.200 0.072 0.000 2.425 110 E HA 0.024 4.373 4.350 -0.002 0.000 0.258 110 E C 0.677 177.428 176.600 0.251 0.000 1.151 110 E CA -0.088 56.371 56.400 0.098 0.000 0.958 110 E CB 0.601 30.323 29.700 0.036 0.000 0.968 110 E HN 0.597 nan 8.360 nan 0.000 0.451 111 H N 0.087 119.264 119.070 0.180 0.000 2.521 111 H HA -0.101 4.454 4.556 -0.002 0.000 0.286 111 H C 1.806 177.262 175.328 0.214 0.000 1.034 111 H CA 0.297 56.469 56.048 0.207 0.000 1.278 111 H CB 0.278 30.166 29.762 0.209 0.000 1.386 111 H HN 0.500 nan 8.280 nan 0.000 0.567 112 L N 1.094 122.538 121.223 0.368 0.000 2.191 112 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 112 L C 2.449 179.478 176.870 0.265 0.000 1.103 112 L CA 1.232 56.239 54.840 0.277 0.000 0.769 112 L CB -0.593 41.660 42.059 0.323 0.000 0.908 112 L HN 0.306 nan 8.230 nan 0.000 0.438 113 V N -4.408 115.698 119.914 0.320 0.000 2.688 113 V HA -0.248 3.870 4.120 -0.002 0.000 0.256 113 V C 2.148 178.403 176.094 0.269 0.000 1.084 113 V CA 2.185 64.645 62.300 0.268 0.000 1.103 113 V CB -1.847 30.144 31.823 0.280 0.000 0.688 113 V HN 0.496 nan 8.190 nan 0.000 0.480 114 T N 0.956 115.690 114.554 0.300 0.000 2.867 114 T HA -0.055 4.294 4.350 -0.002 0.000 0.268 114 T C 1.727 176.534 174.700 0.178 0.000 1.057 114 T CA 1.780 64.056 62.100 0.294 0.000 1.136 114 T CB -0.282 68.798 68.868 0.354 0.000 0.874 114 T HN 0.478 nan 8.240 nan 0.000 0.466 115 L N 2.948 124.255 121.223 0.140 0.000 1.970 115 L HA -0.012 4.327 4.340 -0.002 0.000 0.212 115 L C -0.690 176.293 176.870 0.188 0.000 1.071 115 L CA 2.107 57.020 54.840 0.121 0.000 0.751 115 L CB -1.463 40.641 42.059 0.075 0.000 0.889 115 L HN 0.106 nan 8.230 nan 0.000 0.432 116 P HA -0.142 nan 4.420 nan 0.000 0.217 116 P C 1.411 178.908 177.300 0.328 0.000 1.150 116 P CA 2.022 65.287 63.100 0.276 0.000 0.832 116 P CB -0.159 31.684 31.700 0.240 0.000 0.787 117 A N -0.033 122.954 122.820 0.278 0.000 1.877 117 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 117 A C 2.167 179.865 177.584 0.189 0.000 1.186 117 A CA 1.449 53.663 52.037 0.296 0.000 0.620 117 A CB -1.878 17.367 19.000 0.409 0.000 0.822 117 A HN 0.148 nan 8.150 nan 0.000 0.443 118 F N 0.875 120.746 119.950 -0.133 0.000 2.126 118 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 118 F C 2.106 177.902 175.800 -0.007 0.000 1.096 118 F CA 2.138 59.904 58.000 -0.391 0.000 1.255 118 F CB -0.273 38.416 39.000 -0.517 0.000 0.997 118 F HN 0.135 nan 8.300 nan 0.000 0.479 119 K N 0.232 120.630 120.400 -0.004 0.000 2.032 119 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 119 K C 2.333 179.023 176.600 0.150 0.000 1.048 119 K CA 1.421 57.748 56.287 0.066 0.000 0.927 119 K CB -0.675 31.982 32.500 0.261 0.000 0.712 119 K HN 0.368 nan 8.250 nan 0.000 0.441 120 A N 0.900 123.815 122.820 0.159 0.000 1.940 120 A HA -0.135 4.183 4.320 -0.002 0.000 0.219 120 A C 2.339 179.940 177.584 0.028 0.000 1.176 120 A CA 1.552 53.550 52.037 -0.064 0.000 0.631 120 A CB -0.553 18.277 19.000 -0.282 0.000 0.814 120 A HN 0.094 nan 8.150 nan 0.000 0.446 121 V N -0.640 119.289 119.914 0.026 0.000 2.379 121 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 121 V C 2.463 178.580 176.094 0.038 0.000 1.044 121 V CA 1.857 64.223 62.300 0.110 0.000 1.036 121 V CB -0.990 30.978 31.823 0.241 0.000 0.664 121 V HN 0.806 nan 8.190 nan 0.000 0.453 122 H N 0.382 119.245 119.070 -0.345 0.000 2.456 122 H HA -0.144 4.411 4.556 -0.002 0.000 0.296 122 H C 2.240 177.499 175.328 -0.116 0.000 1.079 122 H CA 1.433 57.278 56.048 -0.339 0.000 1.322 122 H CB 0.292 29.628 29.762 -0.709 0.000 1.388 122 H HN 0.415 nan 8.280 nan 0.000 0.538 123 E N 0.940 121.078 120.200 -0.104 0.000 2.130 123 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 123 E C 2.194 178.705 176.600 -0.149 0.000 0.998 123 E CA 0.988 57.340 56.400 -0.080 0.000 0.806 123 E CB -0.102 29.640 29.700 0.071 0.000 0.738 123 E HN 0.545 nan 8.360 nan 0.000 0.459 124 K N -0.413 119.889 120.400 -0.164 0.000 2.168 124 K HA -0.032 4.287 4.320 -0.002 0.000 0.201 124 K C 0.130 176.481 176.600 -0.416 0.000 1.049 124 K CA 0.295 56.395 56.287 -0.312 0.000 0.974 124 K CB 0.261 32.495 32.500 -0.444 0.000 0.792 124 K HN -0.007 nan 8.250 nan 0.000 0.463 125 Y N 2.037 122.264 120.300 -0.121 0.000 2.907 125 Y HA 0.195 4.743 4.550 -0.002 0.000 0.332 125 Y C 0.936 176.721 175.900 -0.192 0.000 1.211 125 Y CA -0.525 57.517 58.100 -0.096 0.000 1.387 125 Y CB 0.070 38.524 38.460 -0.009 0.000 1.396 125 Y HN 0.197 nan 8.280 nan 0.000 0.519 126 N N 1.158 119.759 118.700 -0.166 0.000 2.149 126 N HA -0.221 4.518 4.740 -0.002 0.000 0.188 126 N C 0.116 175.611 175.510 -0.026 0.000 1.019 126 N CA 1.187 54.065 53.050 -0.288 0.000 0.857 126 N CB 0.142 38.520 38.487 -0.182 0.000 0.997 126 N HN 0.494 nan 8.380 nan 0.000 0.426 127 D N 0.667 121.085 120.400 0.030 0.000 2.639 127 D HA 0.235 4.874 4.640 -0.002 0.000 0.233 127 D C -0.677 175.620 176.300 -0.004 0.000 1.161 127 D CA -0.198 53.809 54.000 0.012 0.000 1.003 127 D CB -0.289 40.534 40.800 0.038 0.000 1.034 127 D HN 0.214 nan 8.370 nan 0.000 0.514 128 I N 1.567 122.149 120.570 0.021 0.000 2.693 128 I HA 0.446 4.615 4.170 -0.002 0.000 0.303 128 I C -1.164 174.914 176.117 -0.064 0.000 1.025 128 I CA -0.966 60.382 61.300 0.079 0.000 1.086 128 I CB 1.206 39.371 38.000 0.275 0.000 1.268 128 I HN 0.037 nan 8.210 nan 0.000 0.440 129 Y N 4.460 124.930 120.300 0.284 0.000 2.446 129 Y HA 0.565 5.114 4.550 -0.002 0.000 0.338 129 Y C -0.308 175.807 175.900 0.359 0.000 1.055 129 Y CA -0.695 57.596 58.100 0.318 0.000 1.101 129 Y CB 1.930 40.542 38.460 0.253 0.000 1.221 129 Y HN 0.122 nan 8.280 nan 0.000 0.460 130 V N 4.654 124.880 119.914 0.520 0.000 2.384 130 V HA 0.381 4.500 4.120 -0.002 0.000 0.287 130 V C -0.290 176.110 176.094 0.511 0.000 1.020 130 V CA -0.842 61.719 62.300 0.435 0.000 0.850 130 V CB 1.347 33.279 31.823 0.181 0.000 0.987 130 V HN 0.586 nan 8.190 nan 0.000 0.436 131 I N 4.601 125.458 120.570 0.479 0.000 2.339 131 I HA 0.391 4.560 4.170 -0.002 0.000 0.290 131 I C -0.621 175.781 176.117 0.475 0.000 0.994 131 I CA -0.440 61.163 61.300 0.504 0.000 1.191 131 I CB 1.123 39.402 38.000 0.465 0.000 1.343 131 I HN 0.692 nan 8.210 nan 0.000 0.458 132 H N 7.039 126.278 119.070 0.282 0.000 2.646 132 H HA 0.485 5.040 4.556 -0.002 0.000 0.328 132 H C -1.700 173.678 175.328 0.084 0.000 0.998 132 H CA -0.553 55.629 56.048 0.223 0.000 1.225 132 H CB 0.818 30.687 29.762 0.178 0.000 1.457 132 H HN 0.262 nan 8.280 nan 0.000 0.505 133 F N 3.864 123.816 119.950 0.003 0.000 2.427 133 F HA 0.441 4.967 4.527 -0.002 0.000 0.346 133 F C 0.070 175.708 175.800 -0.269 0.000 1.120 133 F CA -0.197 57.760 58.000 -0.072 0.000 1.033 133 F CB 1.406 40.434 39.000 0.046 0.000 1.126 133 F HN 0.551 nan 8.300 nan 0.000 0.462 134 D N 0.826 121.158 120.400 -0.113 0.000 2.742 134 D HA 0.357 4.996 4.640 -0.002 0.000 0.262 134 D C -0.271 175.989 176.300 -0.068 0.000 1.240 134 D CA -0.328 53.616 54.000 -0.094 0.000 0.752 134 D CB 2.004 42.696 40.800 -0.181 0.000 1.290 134 D HN 0.482 nan 8.370 nan 0.000 0.420 135 A N 0.874 123.630 122.820 -0.107 0.000 2.095 135 A HA 0.159 4.478 4.320 -0.002 0.000 0.212 135 A C 0.239 177.558 177.584 -0.442 0.000 1.162 135 A CA 0.920 52.783 52.037 -0.290 0.000 0.753 135 A CB -0.181 18.566 19.000 -0.423 0.000 0.840 135 A HN 0.513 nan 8.150 nan 0.000 0.468 136 H N -1.730 117.370 119.070 0.050 0.000 2.529 136 H HA 0.397 4.952 4.556 -0.002 0.000 0.348 136 H C 1.480 176.821 175.328 0.021 0.000 1.152 136 H CA 0.170 56.234 56.048 0.027 0.000 1.202 136 H CB 1.354 31.131 29.762 0.026 0.000 1.562 136 H HN 0.154 nan 8.280 nan 0.000 0.515 137 T N -2.033 112.515 114.554 -0.011 0.000 2.777 137 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 137 T C 0.470 175.155 174.700 -0.025 0.000 1.040 137 T CA 1.101 63.136 62.100 -0.108 0.000 1.141 137 T CB -0.251 68.366 68.868 -0.419 0.000 0.868 137 T HN 0.728 nan 8.240 nan 0.000 0.444 138 D N 0.024 120.388 120.400 -0.060 0.000 2.945 138 D HA -0.117 4.522 4.640 -0.002 0.000 0.225 138 D C 0.493 176.667 176.300 -0.211 0.000 1.158 138 D CA 0.537 54.462 54.000 -0.124 0.000 0.805 138 D CB -1.640 39.108 40.800 -0.086 0.000 1.098 138 D HN 0.473 nan 8.370 nan 0.000 0.426 139 L N -0.509 120.565 121.223 -0.250 0.000 2.585 139 L HA 0.076 4.415 4.340 -0.002 0.000 0.226 139 L C 1.493 178.132 176.870 -0.387 0.000 1.113 139 L CA -0.223 54.414 54.840 -0.338 0.000 0.876 139 L CB 0.028 41.870 42.059 -0.361 0.000 1.072 139 L HN 0.097 nan 8.230 nan 0.000 0.468 140 R N 0.025 120.351 120.500 -0.290 0.000 2.679 140 R HA -0.068 4.271 4.340 -0.002 0.000 0.268 140 R C 0.887 177.055 176.300 -0.221 0.000 1.044 140 R CA -0.083 55.870 56.100 -0.246 0.000 1.105 140 R CB 0.680 30.881 30.300 -0.164 0.000 0.989 140 R HN -0.103 nan 8.270 nan 0.000 0.447 141 E N 1.431 121.510 120.200 -0.200 0.000 2.106 141 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 141 E C -0.419 176.128 176.600 -0.088 0.000 0.984 141 E CA 1.575 57.884 56.400 -0.152 0.000 0.806 141 E CB 0.364 29.984 29.700 -0.133 0.000 0.750 141 E HN 0.720 nan 8.360 nan 0.000 0.458 142 E N -2.005 118.161 120.200 -0.057 0.000 2.429 142 E HA 0.345 4.694 4.350 -0.002 0.000 0.276 142 E C -1.648 174.993 176.600 0.068 0.000 0.953 142 E CA -0.986 55.408 56.400 -0.011 0.000 0.787 142 E CB 1.843 31.532 29.700 -0.018 0.000 1.307 142 E HN -0.007 nan 8.360 nan 0.000 0.458 143 Y N 1.344 121.580 120.300 -0.106 0.000 2.399 143 Y HA 0.209 4.757 4.550 -0.002 0.000 0.327 143 Y C -0.856 174.995 175.900 -0.082 0.000 1.111 143 Y CA -1.086 56.946 58.100 -0.114 0.000 1.047 143 Y CB 0.952 39.299 38.460 -0.189 0.000 1.259 143 Y HN 0.602 nan 8.280 nan 0.000 0.434 144 N N 4.591 122.986 118.700 -0.510 0.000 2.740 144 N HA -0.302 4.437 4.740 -0.002 0.000 0.248 144 N C -0.159 175.247 175.510 -0.172 0.000 1.062 144 N CA 1.573 54.392 53.050 -0.386 0.000 0.704 144 N CB -1.262 36.964 38.487 -0.436 0.000 0.968 144 N HN 0.968 nan 8.380 nan 0.000 0.547 145 N N -2.754 115.876 118.700 -0.116 0.000 2.828 145 N HA -0.209 4.530 4.740 -0.002 0.000 0.248 145 N C -1.155 174.331 175.510 -0.040 0.000 1.044 145 N CA 1.290 54.302 53.050 -0.064 0.000 0.851 145 N CB -0.668 37.784 38.487 -0.058 0.000 1.136 145 N HN 0.377 nan 8.380 nan 0.000 0.572 146 S N -0.544 115.136 115.700 -0.033 0.000 2.482 146 S HA 0.316 4.785 4.470 -0.002 0.000 0.303 146 S C 0.887 175.486 174.600 -0.001 0.000 1.091 146 S CA -0.940 57.255 58.200 -0.009 0.000 1.057 146 S CB 2.272 65.476 63.200 0.008 0.000 1.031 146 S HN 0.122 nan 8.310 nan 0.000 0.485 147 K N 1.380 121.777 120.400 -0.005 0.000 2.217 147 K HA 0.072 4.391 4.320 -0.002 0.000 0.202 147 K C -0.118 176.478 176.600 -0.008 0.000 1.051 147 K CA 0.686 56.964 56.287 -0.014 0.000 0.952 147 K CB 0.075 32.565 32.500 -0.017 0.000 0.736 147 K HN 0.390 nan 8.250 nan 0.000 0.453 148 N N 1.352 120.060 118.700 0.013 0.000 2.546 148 N HA 0.089 4.828 4.740 -0.002 0.000 0.238 148 N C -1.179 174.369 175.510 0.064 0.000 0.984 148 N CA 0.070 53.140 53.050 0.034 0.000 0.935 148 N CB 1.702 40.217 38.487 0.046 0.000 1.122 148 N HN -0.052 nan 8.380 nan 0.000 0.510 149 S N 0.371 116.096 115.700 0.041 0.000 2.638 149 S HA 0.207 4.676 4.470 -0.002 0.000 0.274 149 S C 1.060 175.662 174.600 0.003 0.000 1.157 149 S CA -0.689 57.535 58.200 0.039 0.000 0.826 149 S CB 0.627 63.826 63.200 -0.003 0.000 1.139 149 S HN 0.616 nan 8.310 nan 0.000 0.474 150 H N 1.093 120.222 119.070 0.097 0.000 2.457 150 H HA 0.105 4.659 4.556 -0.002 0.000 0.294 150 H C 1.514 176.829 175.328 -0.021 0.000 1.064 150 H CA 1.321 57.417 56.048 0.079 0.000 1.330 150 H CB -0.523 29.302 29.762 0.105 0.000 1.395 150 H HN 0.529 nan 8.280 nan 0.000 0.541 151 A N 1.299 123.801 122.820 -0.531 0.000 2.251 151 A HA 0.024 4.342 4.320 -0.002 0.000 0.209 151 A C 1.994 179.405 177.584 -0.288 0.000 1.187 151 A CA 0.915 52.670 52.037 -0.469 0.000 0.823 151 A CB -0.350 18.094 19.000 -0.926 0.000 0.846 151 A HN 0.628 nan 8.150 nan 0.000 0.486 152 T N -5.177 109.253 114.554 -0.206 0.000 3.043 152 T HA 0.125 4.474 4.350 -0.002 0.000 0.272 152 T C 1.365 175.967 174.700 -0.164 0.000 0.990 152 T CA 0.655 62.652 62.100 -0.171 0.000 0.897 152 T CB -0.133 68.665 68.868 -0.117 0.000 1.111 152 T HN 0.057 nan 8.240 nan 0.000 0.529 153 V N 2.099 121.907 119.914 -0.175 0.000 2.317 153 V HA -0.146 3.972 4.120 -0.002 0.000 0.251 153 V C 2.190 178.129 176.094 -0.258 0.000 1.065 153 V CA 1.814 63.992 62.300 -0.204 0.000 1.049 153 V CB -0.590 31.061 31.823 -0.286 0.000 0.651 153 V HN 0.553 nan 8.190 nan 0.000 0.450 154 I N -0.049 120.328 120.570 -0.322 0.000 2.439 154 I HA -0.117 4.052 4.170 -0.002 0.000 0.251 154 I C 2.368 178.388 176.117 -0.161 0.000 1.139 154 I CA 1.643 62.754 61.300 -0.315 0.000 1.438 154 I CB -1.382 36.379 38.000 -0.398 0.000 1.085 154 I HN 0.370 nan 8.210 nan 0.000 0.427 155 K N 1.332 121.634 120.400 -0.164 0.000 2.057 155 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 155 K C 2.180 178.783 176.600 0.006 0.000 1.050 155 K CA 1.181 57.402 56.287 -0.110 0.000 0.935 155 K CB -0.054 32.307 32.500 -0.232 0.000 0.715 155 K HN -0.017 nan 8.250 nan 0.000 0.439 156 R N 0.463 120.928 120.500 -0.059 0.000 2.081 156 R HA -0.040 4.298 4.340 -0.002 0.000 0.235 156 R C 2.358 178.630 176.300 -0.048 0.000 1.131 156 R CA 1.539 57.615 56.100 -0.040 0.000 0.960 156 R CB -0.792 29.477 30.300 -0.052 0.000 0.856 156 R HN 0.356 nan 8.270 nan 0.000 0.436 157 I N -1.074 119.427 120.570 -0.115 0.000 2.315 157 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 157 I C 2.303 178.341 176.117 -0.132 0.000 1.117 157 I CA 0.893 62.057 61.300 -0.226 0.000 1.404 157 I CB -0.322 37.382 38.000 -0.494 0.000 1.071 157 I HN 0.208 nan 8.210 nan 0.000 0.419 158 W N 2.529 123.722 121.300 -0.179 0.000 2.374 158 W HA -0.208 4.452 4.660 -0.001 0.000 0.288 158 W C 1.928 178.406 176.519 -0.069 0.000 1.218 158 W CA 1.341 58.629 57.345 -0.095 0.000 1.245 158 W CB -0.166 29.289 29.460 -0.009 0.000 1.126 158 W HN 0.097 nan 8.180 nan 0.000 0.545 159 D N 0.209 120.565 120.400 -0.073 0.000 2.263 159 D HA -0.164 4.475 4.640 -0.002 0.000 0.208 159 D C 2.075 178.198 176.300 -0.294 0.000 0.971 159 D CA 1.579 55.436 54.000 -0.239 0.000 0.867 159 D CB -0.227 40.543 40.800 -0.050 0.000 0.929 159 D HN 0.321 nan 8.370 nan 0.000 0.492 160 I N -0.055 120.375 120.570 -0.234 0.000 2.628 160 I HA -0.116 4.053 4.170 -0.002 0.000 0.255 160 I C 2.280 178.237 176.117 -0.267 0.000 1.119 160 I CA 0.454 61.626 61.300 -0.215 0.000 1.448 160 I CB 0.187 38.105 38.000 -0.138 0.000 1.133 160 I HN -0.096 nan 8.210 nan 0.000 0.438 161 V N -1.642 118.110 119.914 -0.270 0.000 3.431 161 V HA 0.542 4.661 4.120 -0.002 0.000 0.253 161 V C 1.109 177.040 176.094 -0.271 0.000 1.184 161 V CA 0.344 62.527 62.300 -0.195 0.000 1.104 161 V CB -0.771 31.007 31.823 -0.076 0.000 0.799 161 V HN 0.489 nan 8.190 nan 0.000 0.462 162 G N 1.086 109.537 108.800 -0.582 0.000 2.693 162 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.226 162 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.226 162 G C -0.791 174.018 174.900 -0.152 0.000 1.354 162 G CA -0.037 44.642 45.100 -0.702 0.000 0.873 162 G HN 0.570 nan 8.290 nan 0.000 0.562 163 D N 0.716 121.219 120.400 0.171 0.000 2.361 163 D HA 0.295 4.933 4.640 -0.002 0.000 0.239 163 D C 1.280 177.662 176.300 0.136 0.000 1.200 163 D CA 0.726 54.904 54.000 0.297 0.000 0.915 163 D CB -0.025 40.935 40.800 0.267 0.000 1.170 163 D HN 0.780 nan 8.370 nan 0.000 0.444 164 N N -0.354 118.399 118.700 0.088 0.000 2.747 164 N HA -0.186 4.553 4.740 -0.002 0.000 0.249 164 N C 0.173 175.797 175.510 0.190 0.000 1.107 164 N CA 0.483 53.580 53.050 0.079 0.000 0.707 164 N CB -0.226 38.342 38.487 0.135 0.000 1.054 164 N HN 0.280 nan 8.380 nan 0.000 0.555 165 K N -0.496 119.977 120.400 0.123 0.000 2.511 165 K HA 0.328 4.647 4.320 -0.002 0.000 0.206 165 K C 0.355 177.136 176.600 0.300 0.000 1.333 165 K CA 0.406 56.859 56.287 0.278 0.000 0.957 165 K CB 1.114 33.661 32.500 0.079 0.000 1.172 165 K HN 0.221 nan 8.250 nan 0.000 0.547 166 I N 1.673 122.253 120.570 0.016 0.000 2.359 166 I HA 0.323 4.492 4.170 -0.002 0.000 0.294 166 I C -0.842 175.128 176.117 -0.246 0.000 0.987 166 I CA -0.782 60.544 61.300 0.043 0.000 1.225 166 I CB 0.768 38.800 38.000 0.055 0.000 1.366 166 I HN -0.218 nan 8.210 nan 0.000 0.466 167 F N 4.269 124.359 119.950 0.233 0.000 2.499 167 F HA 0.428 4.954 4.527 -0.002 0.000 0.333 167 F C -0.049 175.793 175.800 0.071 0.000 1.138 167 F CA -0.620 57.510 58.000 0.217 0.000 0.945 167 F CB 1.515 40.706 39.000 0.318 0.000 1.181 167 F HN 0.369 nan 8.300 nan 0.000 0.435 168 Q N 3.516 123.257 119.800 -0.099 0.000 2.309 168 Q HA 0.683 5.021 4.340 -0.002 0.000 0.264 168 Q C -1.528 174.108 176.000 -0.608 0.000 1.008 168 Q CA -0.836 54.873 55.803 -0.156 0.000 0.853 168 Q CB 2.717 31.457 28.738 0.002 0.000 1.314 168 Q HN 0.515 nan 8.270 nan 0.000 0.448 169 F N -0.656 119.166 119.950 -0.214 0.000 2.565 169 F HA 0.519 5.045 4.527 -0.001 0.000 0.313 169 F C 0.934 176.685 175.800 -0.080 0.000 1.091 169 F CA -0.308 57.583 58.000 -0.183 0.000 0.915 169 F CB 2.328 41.061 39.000 -0.445 0.000 1.208 169 F HN 0.767 nan 8.300 nan 0.000 0.453 170 G N 1.812 110.723 108.800 0.186 0.000 2.179 170 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 170 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 170 G C 0.053 174.985 174.900 0.054 0.000 0.977 170 G CA -0.380 44.804 45.100 0.139 0.000 0.641 170 G HN 0.472 nan 8.290 nan 0.000 0.533 171 I N 0.851 121.440 120.570 0.032 0.000 2.752 171 I HA 0.174 4.343 4.170 -0.002 0.000 0.289 171 I C 1.512 177.696 176.117 0.111 0.000 1.197 171 I CA 1.316 62.644 61.300 0.048 0.000 1.432 171 I CB 0.261 38.300 38.000 0.065 0.000 1.359 171 I HN 0.602 nan 8.210 nan 0.000 0.571 172 R N 2.549 123.105 120.500 0.094 0.000 2.504 172 R HA 0.316 4.655 4.340 -0.002 0.000 0.396 172 R C -0.069 176.310 176.300 0.131 0.000 0.896 172 R CA -0.367 55.788 56.100 0.091 0.000 1.152 172 R CB 0.387 30.690 30.300 0.005 0.000 1.681 172 R HN 0.488 nan 8.270 nan 0.000 0.537 173 S N -0.325 115.503 115.700 0.215 0.000 2.546 173 S HA 0.796 5.265 4.470 -0.002 0.000 0.272 173 S C -0.856 173.906 174.600 0.270 0.000 1.140 173 S CA 0.107 58.438 58.200 0.219 0.000 0.920 173 S CB 1.962 65.205 63.200 0.071 0.000 1.083 173 S HN 0.608 nan 8.310 nan 0.000 0.476 174 G N 1.803 110.806 108.800 0.337 0.000 2.336 174 G HA2 0.390 4.349 3.960 -0.002 0.000 0.300 174 G HA3 0.390 4.349 3.960 -0.002 0.000 0.300 174 G C -0.475 174.574 174.900 0.248 0.000 1.375 174 G CA -0.003 45.184 45.100 0.146 0.000 0.885 174 G HN 1.280 nan 8.290 nan 0.000 0.599 175 T N -1.432 113.176 114.554 0.091 0.000 2.860 175 T HA 0.335 4.684 4.350 -0.002 0.000 0.299 175 T C 1.464 176.295 174.700 0.218 0.000 1.045 175 T CA 0.563 62.731 62.100 0.114 0.000 1.071 175 T CB 1.686 70.573 68.868 0.031 0.000 0.985 175 T HN 0.819 nan 8.240 nan 0.000 0.537 176 K N 0.410 120.913 120.400 0.173 0.000 2.097 176 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 176 K C 2.079 178.775 176.600 0.160 0.000 1.049 176 K CA 1.334 57.732 56.287 0.186 0.000 0.933 176 K CB -0.054 32.498 32.500 0.086 0.000 0.717 176 K HN 0.664 nan 8.250 nan 0.000 0.442 177 E N 0.896 121.146 120.200 0.083 0.000 2.077 177 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 177 E C 1.911 178.530 176.600 0.033 0.000 0.989 177 E CA 1.341 57.770 56.400 0.049 0.000 0.800 177 E CB -0.113 29.589 29.700 0.003 0.000 0.746 177 E HN 0.489 nan 8.360 nan 0.000 0.452 178 E N -0.073 120.098 120.200 -0.049 0.000 2.085 178 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 178 E C 1.960 178.468 176.600 -0.153 0.000 0.994 178 E CA 0.988 57.280 56.400 -0.180 0.000 0.801 178 E CB -0.229 29.276 29.700 -0.326 0.000 0.743 178 E HN 0.182 nan 8.360 nan 0.000 0.453 179 F N 1.230 121.178 119.950 -0.003 0.000 2.146 179 F HA -0.092 4.434 4.527 -0.002 0.000 0.298 179 F C 2.247 178.040 175.800 -0.012 0.000 1.096 179 F CA 1.066 59.056 58.000 -0.017 0.000 1.275 179 F CB -0.130 38.851 39.000 -0.031 0.000 1.008 179 F HN -0.153 nan 8.300 nan 0.000 0.480 180 K N -0.555 119.952 120.400 0.179 0.000 2.063 180 K HA -0.228 4.091 4.320 -0.002 0.000 0.208 180 K C 2.039 178.675 176.600 0.061 0.000 1.048 180 K CA 1.694 58.036 56.287 0.092 0.000 0.928 180 K CB -0.655 31.892 32.500 0.078 0.000 0.713 180 K HN 0.146 nan 8.250 nan 0.000 0.442 181 F N 1.361 121.270 119.950 -0.068 0.000 2.147 181 F HA -0.327 4.199 4.527 -0.003 0.000 0.301 181 F C 2.053 177.783 175.800 -0.117 0.000 1.084 181 F CA 1.784 59.731 58.000 -0.089 0.000 1.268 181 F CB -0.174 38.714 39.000 -0.187 0.000 1.009 181 F HN 0.017 nan 8.300 nan 0.000 0.486 182 A N -0.966 121.833 122.820 -0.034 0.000 1.901 182 A HA -0.012 4.307 4.320 -0.002 0.000 0.210 182 A C 2.169 179.660 177.584 -0.154 0.000 1.208 182 A CA 1.401 53.354 52.037 -0.140 0.000 0.644 182 A CB -1.318 17.627 19.000 -0.093 0.000 0.863 182 A HN 0.426 nan 8.150 nan 0.000 0.454 183 T N -2.124 112.385 114.554 -0.075 0.000 2.851 183 T HA -0.016 4.332 4.350 -0.002 0.000 0.262 183 T C 1.613 176.258 174.700 -0.092 0.000 1.043 183 T CA 1.537 63.592 62.100 -0.075 0.000 1.140 183 T CB -0.169 68.688 68.868 -0.019 0.000 0.872 183 T HN 0.522 nan 8.240 nan 0.000 0.446 184 E N 0.961 121.107 120.200 -0.089 0.000 2.099 184 E HA 0.054 4.403 4.350 -0.002 0.000 0.191 184 E C 2.270 178.768 176.600 -0.171 0.000 0.962 184 E CA 0.532 56.873 56.400 -0.098 0.000 0.826 184 E CB 0.187 29.853 29.700 -0.057 0.000 0.788 184 E HN 0.609 nan 8.360 nan 0.000 0.461 185 E N 0.906 120.953 120.200 -0.256 0.000 2.481 185 E HA -0.021 4.328 4.350 -0.002 0.000 0.195 185 E C -0.276 175.906 176.600 -0.697 0.000 1.047 185 E CA 0.090 56.207 56.400 -0.473 0.000 0.867 185 E CB 0.095 29.477 29.700 -0.530 0.000 0.858 185 E HN 0.085 nan 8.360 nan 0.000 0.513 186 K N 0.413 120.534 120.400 -0.466 0.000 3.035 186 K HA -0.229 4.089 4.320 -0.002 0.000 0.262 186 K C 0.192 176.534 176.600 -0.430 0.000 1.024 186 K CA 0.374 56.441 56.287 -0.366 0.000 0.748 186 K CB -1.466 30.890 32.500 -0.240 0.000 1.247 186 K HN 0.374 nan 8.250 nan 0.000 0.482 187 H N -0.443 118.336 119.070 -0.485 0.000 2.529 187 H HA -0.000 4.555 4.556 -0.002 0.000 0.277 187 H C 1.393 176.582 175.328 -0.230 0.000 0.999 187 H CA 1.667 57.416 56.048 -0.498 0.000 1.256 187 H CB 0.536 29.392 29.762 -1.510 0.000 1.402 187 H HN 0.634 nan 8.280 nan 0.000 0.566 188 T N -3.467 110.995 114.554 -0.154 0.000 2.821 188 T HA 0.345 4.694 4.350 -0.002 0.000 0.306 188 T C -0.901 173.689 174.700 -0.183 0.000 1.313 188 T CA -0.979 61.045 62.100 -0.125 0.000 1.012 188 T CB 2.306 71.124 68.868 -0.084 0.000 1.298 188 T HN 0.059 nan 8.240 nan 0.000 0.502 192 I N 2.583 123.120 120.570 -0.055 0.000 2.428 192 I HA 0.338 4.507 4.170 -0.002 0.000 0.289 192 I C 1.435 177.561 176.117 0.015 0.000 1.019 192 I CA 0.707 62.013 61.300 0.008 0.000 1.351 192 I CB 1.342 39.334 38.000 -0.013 0.000 1.412 192 I HN 0.917 nan 8.210 nan 0.000 0.513 193 G N 3.951 112.769 108.800 0.030 0.000 2.166 193 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.260 193 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.260 193 G C 0.293 175.224 174.900 0.050 0.000 0.986 193 G CA 0.187 45.302 45.100 0.026 0.000 0.683 193 G HN 1.249 nan 8.290 nan 0.000 0.527 194 G N -1.384 107.468 108.800 0.087 0.000 2.495 194 G HA2 0.653 4.612 3.960 -0.002 0.000 0.294 194 G HA3 0.653 4.612 3.960 -0.002 0.000 0.294 194 G C 0.124 175.152 174.900 0.212 0.000 1.397 194 G CA -0.138 45.035 45.100 0.122 0.000 0.790 194 G HN 1.218 nan 8.290 nan 0.000 0.486 195 I N -2.830 117.875 120.570 0.224 0.000 3.994 195 I HA 0.362 4.531 4.170 -0.002 0.000 0.323 195 I C 0.199 176.471 176.117 0.258 0.000 1.501 195 I CA -0.279 61.208 61.300 0.312 0.000 1.112 195 I CB 1.032 39.170 38.000 0.230 0.000 1.254 195 I HN 0.211 nan 8.210 nan 0.000 0.495 196 D N 2.539 123.066 120.400 0.211 0.000 2.221 196 D HA -0.161 4.478 4.640 -0.002 0.000 0.204 196 D C 2.117 178.537 176.300 0.200 0.000 0.982 196 D CA 2.291 56.389 54.000 0.164 0.000 0.857 196 D CB 0.093 40.966 40.800 0.120 0.000 0.934 196 D HN 0.600 nan 8.370 nan 0.000 0.475 197 T N -2.062 112.680 114.554 0.313 0.000 3.148 197 T HA -0.048 4.301 4.350 -0.002 0.000 0.253 197 T C 1.701 176.606 174.700 0.341 0.000 1.134 197 T CA -0.304 61.992 62.100 0.327 0.000 1.051 197 T CB -0.414 68.715 68.868 0.435 0.000 0.959 197 T HN -0.087 nan 8.240 nan 0.000 0.525 198 F N 2.721 122.724 119.950 0.088 0.000 2.091 198 F HA -0.076 4.450 4.527 -0.002 0.000 0.299 198 F C 2.254 177.955 175.800 -0.165 0.000 1.103 198 F CA 1.793 59.633 58.000 -0.266 0.000 1.228 198 F CB -0.462 38.273 39.000 -0.440 0.000 0.984 198 F HN 0.308 nan 8.300 nan 0.000 0.477 199 E N -0.263 119.853 120.200 -0.138 0.000 2.085 199 E HA -0.252 4.096 4.350 -0.002 0.000 0.194 199 E C 2.046 178.507 176.600 -0.232 0.000 0.994 199 E CA 1.456 57.722 56.400 -0.225 0.000 0.801 199 E CB -0.186 29.461 29.700 -0.088 0.000 0.743 199 E HN 0.356 nan 8.360 nan 0.000 0.453 200 N N 0.591 119.211 118.700 -0.133 0.000 2.084 200 N HA -0.139 4.600 4.740 -0.002 0.000 0.190 200 N C 1.788 177.172 175.510 -0.209 0.000 1.030 200 N CA 0.951 53.926 53.050 -0.125 0.000 0.849 200 N CB -0.194 38.265 38.487 -0.046 0.000 1.012 200 N HN 0.241 nan 8.380 nan 0.000 0.423 201 I N 0.742 121.170 120.570 -0.236 0.000 2.226 201 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 201 I C 2.193 178.010 176.117 -0.500 0.000 1.100 201 I CA 0.734 61.819 61.300 -0.360 0.000 1.374 201 I CB -1.124 36.776 38.000 -0.167 0.000 1.057 201 I HN -0.097 nan 8.210 nan 0.000 0.413 202 V N 0.912 120.467 119.914 -0.599 0.000 2.343 202 V HA -0.189 3.929 4.120 -0.002 0.000 0.247 202 V C 1.410 177.274 176.094 -0.384 0.000 1.051 202 V CA 1.079 63.031 62.300 -0.581 0.000 1.036 202 V CB -0.764 30.617 31.823 -0.737 0.000 0.654 202 V HN 0.431 nan 8.190 nan 0.000 0.451 206 N N 1.781 120.352 118.700 -0.215 0.000 2.365 206 N HA 0.129 4.868 4.740 -0.002 0.000 0.265 206 N C 1.372 176.817 175.510 -0.108 0.000 1.288 206 N CA 1.956 54.918 53.050 -0.147 0.000 0.869 206 N CB 0.743 39.158 38.487 -0.120 0.000 1.071 206 N HN 0.547 nan 8.380 nan 0.000 0.480 207 G N 2.283 111.033 108.800 -0.083 0.000 2.168 207 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.263 207 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.263 207 G C 0.065 174.955 174.900 -0.018 0.000 0.977 207 G CA 0.349 45.423 45.100 -0.044 0.000 0.659 207 G HN 0.596 nan 8.290 nan 0.000 0.533 208 K N 0.314 120.691 120.400 -0.037 0.000 2.106 208 K HA 0.381 4.699 4.320 -0.002 0.000 0.246 208 K C 0.324 176.967 176.600 0.071 0.000 0.987 208 K CA -0.767 55.551 56.287 0.052 0.000 0.904 208 K CB 0.566 33.053 32.500 -0.022 0.000 1.071 208 K HN 0.360 nan 8.250 nan 0.000 0.453 209 N N 0.674 119.464 118.700 0.151 0.000 2.434 209 N HA 0.310 5.049 4.740 -0.002 0.000 0.272 209 N C -0.767 174.831 175.510 0.147 0.000 1.040 209 N CA -0.383 52.684 53.050 0.029 0.000 0.956 209 N CB 0.598 39.027 38.487 -0.097 0.000 1.108 209 N HN 0.208 nan 8.380 nan 0.000 0.481 210 I N 2.059 122.674 120.570 0.077 0.000 2.569 210 I HA 0.245 4.414 4.170 -0.002 0.000 0.296 210 I C -1.088 175.137 176.117 0.180 0.000 1.028 210 I CA -0.764 60.645 61.300 0.181 0.000 1.082 210 I CB 1.315 39.393 38.000 0.130 0.000 1.264 210 I HN 0.456 nan 8.210 nan 0.000 0.429 211 Y N 6.428 126.868 120.300 0.233 0.000 2.334 211 Y HA 0.651 5.200 4.550 -0.002 0.000 0.336 211 Y C -1.139 174.910 175.900 0.249 0.000 0.960 211 Y CA -0.906 57.348 58.100 0.257 0.000 1.164 211 Y CB 1.345 40.076 38.460 0.452 0.000 1.155 211 Y HN 0.501 nan 8.280 nan 0.000 0.478 212 L N 6.851 127.976 121.223 -0.164 0.000 2.265 212 L HA 0.475 4.814 4.340 -0.002 0.000 0.289 212 L C -0.513 176.408 176.870 0.086 0.000 1.033 212 L CA 0.125 55.003 54.840 0.064 0.000 0.814 212 L CB 1.221 43.292 42.059 0.019 0.000 1.203 212 L HN 0.684 nan 8.230 nan 0.000 0.423 213 T N 6.655 121.445 114.554 0.393 0.000 2.791 213 T HA 0.571 4.919 4.350 -0.002 0.000 0.288 213 T C -0.472 174.511 174.700 0.472 0.000 0.999 213 T CA -0.353 62.040 62.100 0.488 0.000 0.952 213 T CB 0.082 69.370 68.868 0.700 0.000 0.938 213 T HN 0.493 nan 8.240 nan 0.000 0.444 214 I N 5.037 125.794 120.570 0.312 0.000 2.359 214 I HA 0.288 4.457 4.170 -0.002 0.000 0.284 214 I C -0.059 176.080 176.117 0.036 0.000 1.018 214 I CA -0.837 60.606 61.300 0.237 0.000 1.173 214 I CB 1.327 39.439 38.000 0.186 0.000 1.326 214 I HN 0.564 nan 8.210 nan 0.000 0.462 215 D N 7.146 127.535 120.400 -0.018 0.000 2.336 215 D HA 0.138 4.777 4.640 -0.002 0.000 0.249 215 D C 1.045 177.243 176.300 -0.170 0.000 1.213 215 D CA -0.121 53.777 54.000 -0.171 0.000 0.870 215 D CB 1.368 42.130 40.800 -0.063 0.000 1.076 215 D HN 0.473 nan 8.370 nan 0.000 0.483 216 L N 2.936 123.999 121.223 -0.267 0.000 2.349 216 L HA -0.188 4.151 4.340 -0.002 0.000 0.220 216 L C 1.559 178.077 176.870 -0.587 0.000 1.130 216 L CA 0.935 55.424 54.840 -0.586 0.000 0.791 216 L CB -0.357 41.180 42.059 -0.870 0.000 0.918 216 L HN 0.449 nan 8.230 nan 0.000 0.444 217 D N -1.005 119.276 120.400 -0.199 0.000 2.371 217 D HA -0.124 4.515 4.640 -0.002 0.000 0.234 217 D C 1.857 178.101 176.300 -0.092 0.000 1.049 217 D CA 0.253 54.234 54.000 -0.031 0.000 0.907 217 D CB -0.294 40.600 40.800 0.157 0.000 0.891 217 D HN 0.117 nan 8.370 nan 0.000 0.531 218 V N -0.134 119.673 119.914 -0.179 0.000 2.626 218 V HA -0.007 4.112 4.120 -0.002 0.000 0.252 218 V C 1.006 177.000 176.094 -0.167 0.000 1.067 218 V CA 0.623 62.845 62.300 -0.129 0.000 1.081 218 V CB -0.323 31.460 31.823 -0.067 0.000 0.686 218 V HN 0.228 nan 8.190 nan 0.000 0.468 219 L N 1.059 122.109 121.223 -0.288 0.000 2.452 219 L HA 0.207 4.546 4.340 -0.002 0.000 0.267 219 L C 0.416 177.256 176.870 -0.050 0.000 1.188 219 L CA -0.053 54.658 54.840 -0.214 0.000 0.821 219 L CB 0.156 42.047 42.059 -0.281 0.000 1.102 219 L HN 0.220 nan 8.230 nan 0.000 0.470 220 D N 0.980 121.375 120.400 -0.007 0.000 2.478 220 D HA 0.041 4.680 4.640 -0.002 0.000 0.234 220 D C 0.896 177.235 176.300 0.065 0.000 1.154 220 D CA 0.720 54.735 54.000 0.025 0.000 0.874 220 D CB 1.286 42.102 40.800 0.027 0.000 1.198 220 D HN 0.577 nan 8.370 nan 0.000 0.455 221 A N 2.436 125.290 122.820 0.057 0.000 1.940 221 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 221 A C 2.162 179.782 177.584 0.060 0.000 1.176 221 A CA 1.747 53.826 52.037 0.070 0.000 0.631 221 A CB -0.454 18.574 19.000 0.046 0.000 0.814 221 A HN 0.543 nan 8.150 nan 0.000 0.446 222 S N -0.961 114.766 115.700 0.045 0.000 2.489 222 S HA 0.017 4.486 4.470 -0.002 0.000 0.228 222 S C 1.623 176.249 174.600 0.043 0.000 0.995 222 S CA 1.014 59.234 58.200 0.034 0.000 0.934 222 S CB 0.025 63.240 63.200 0.025 0.000 0.771 222 S HN 0.350 nan 8.310 nan 0.000 0.522 223 V N -0.684 119.273 119.914 0.071 0.000 2.575 223 V HA 0.225 4.343 4.120 -0.002 0.000 0.242 223 V C 0.407 176.590 176.094 0.149 0.000 1.045 223 V CA 0.882 63.239 62.300 0.095 0.000 1.065 223 V CB -0.141 31.744 31.823 0.103 0.000 0.717 223 V HN 0.533 nan 8.190 nan 0.000 0.467 224 F N 2.875 122.821 119.950 -0.008 0.000 2.531 224 F HA 0.470 4.996 4.527 -0.002 0.000 0.333 224 F C -1.802 174.003 175.800 0.009 0.000 1.292 224 F CA -2.158 55.838 58.000 -0.007 0.000 1.184 224 F CB 1.535 40.516 39.000 -0.031 0.000 1.426 224 F HN 0.028 nan 8.300 nan 0.000 0.559 225 P HA 0.049 nan 4.420 nan 0.000 0.236 225 P C 0.981 178.207 177.300 -0.123 0.000 1.177 225 P CA 0.528 63.589 63.100 -0.065 0.000 0.773 225 P CB 0.271 31.947 31.700 -0.039 0.000 0.878 226 G N -0.069 108.502 108.800 -0.382 0.000 3.197 226 G HA2 0.229 4.188 3.960 -0.002 0.000 0.257 226 G HA3 0.229 4.188 3.960 -0.002 0.000 0.257 226 G C -0.276 174.516 174.900 -0.180 0.000 0.835 226 G CA 0.237 45.161 45.100 -0.292 0.000 2.001 226 G HN 0.240 nan 8.290 nan 0.000 0.625 227 T N -1.226 113.372 114.554 0.072 0.000 2.843 227 T HA 0.530 4.879 4.350 -0.002 0.000 0.302 227 T C 1.536 176.307 174.700 0.120 0.000 1.232 227 T CA 0.401 62.623 62.100 0.205 0.000 1.009 227 T CB 1.314 70.392 68.868 0.350 0.000 1.254 227 T HN 0.176 nan 8.240 nan 0.000 0.504 228 G N 0.752 109.608 108.800 0.093 0.000 2.418 228 G HA2 0.050 4.009 3.960 -0.002 0.000 0.217 228 G HA3 0.050 4.009 3.960 -0.002 0.000 0.217 228 G C 0.490 175.340 174.900 -0.082 0.000 1.158 228 G CA 1.025 46.106 45.100 -0.031 0.000 0.771 228 G HN 0.729 nan 8.290 nan 0.000 0.545 229 T N 2.117 116.672 114.554 0.003 0.000 3.410 229 T HA 0.443 4.792 4.350 -0.002 0.000 0.328 229 T C -2.834 171.965 174.700 0.164 0.000 1.567 229 T CA -1.010 61.116 62.100 0.043 0.000 1.626 229 T CB 2.044 70.883 68.868 -0.047 0.000 0.939 229 T HN -0.040 nan 8.240 nan 0.000 0.656 230 P HA 0.270 nan 4.420 nan 0.000 0.265 230 P C -0.205 177.151 177.300 0.093 0.000 1.193 230 P CA 0.034 63.192 63.100 0.096 0.000 0.765 230 P CB 0.525 32.250 31.700 0.042 0.000 0.823 231 E N 4.521 124.760 120.200 0.065 0.000 2.255 231 E HA 0.404 4.752 4.350 -0.002 0.000 0.256 231 E C -2.683 173.922 176.600 0.008 0.000 0.887 231 E CA -2.929 53.485 56.400 0.022 0.000 0.782 231 E CB 0.636 30.297 29.700 -0.066 0.000 1.214 231 E HN 0.184 nan 8.360 nan 0.000 0.417 232 P HA 0.237 nan 4.420 nan 0.000 0.269 232 P C 0.269 177.571 177.300 0.002 0.000 1.215 232 P CA 0.770 63.877 63.100 0.011 0.000 0.780 232 P CB 0.783 32.490 31.700 0.011 0.000 0.898 233 G N 0.271 109.074 108.800 0.005 0.000 2.131 233 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.223 233 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.223 233 G C 0.491 175.392 174.900 0.003 0.000 0.990 233 G CA -0.296 44.805 45.100 0.002 0.000 0.671 233 G HN 0.877 nan 8.290 nan 0.000 0.521 234 G N -1.140 107.662 108.800 0.002 0.000 2.537 234 G HA2 0.811 4.769 3.960 -0.002 0.000 0.297 234 G HA3 0.811 4.769 3.960 -0.002 0.000 0.297 234 G C 0.551 175.457 174.900 0.009 0.000 1.310 234 G CA 0.177 45.278 45.100 0.000 0.000 1.027 234 G HN 1.476 nan 8.290 nan 0.000 0.505 235 V N -0.804 119.115 119.914 0.008 0.000 2.904 235 V HA 0.466 4.585 4.120 -0.002 0.000 0.305 235 V C 0.272 176.367 176.094 0.002 0.000 1.067 235 V CA -1.084 61.224 62.300 0.014 0.000 1.044 235 V CB 1.008 32.854 31.823 0.037 0.000 1.050 235 V HN 0.866 nan 8.190 nan 0.000 0.475 236 N N 1.214 119.923 118.700 0.015 0.000 2.418 236 N HA 0.173 4.912 4.740 -0.002 0.000 0.283 236 N C 0.525 176.060 175.510 0.041 0.000 1.267 236 N CA -0.273 52.801 53.050 0.040 0.000 0.975 236 N CB 0.035 38.550 38.487 0.048 0.000 1.167 236 N HN 0.737 nan 8.380 nan 0.000 0.581 237 Y N -0.762 119.533 120.300 -0.008 0.000 2.263 237 Y HA 0.048 4.596 4.550 -0.002 0.000 0.292 237 Y C 2.480 178.363 175.900 -0.028 0.000 1.130 237 Y CA 1.347 59.447 58.100 0.001 0.000 1.179 237 Y CB -0.008 38.453 38.460 0.001 0.000 0.998 237 Y HN 0.505 nan 8.280 nan 0.000 0.532 238 R N 0.314 120.815 120.500 0.002 0.000 2.081 238 R HA -0.184 4.155 4.340 -0.002 0.000 0.235 238 R C 2.005 178.188 176.300 -0.196 0.000 1.131 238 R CA 2.050 58.090 56.100 -0.099 0.000 0.960 238 R CB -0.106 30.185 30.300 -0.014 0.000 0.856 238 R HN 0.508 nan 8.270 nan 0.000 0.436 239 E N -0.706 119.416 120.200 -0.129 0.000 2.072 239 E HA -0.192 4.157 4.350 -0.002 0.000 0.190 239 E C 1.698 178.161 176.600 -0.229 0.000 0.982 239 E CA 1.102 57.427 56.400 -0.124 0.000 0.803 239 E CB -0.196 29.474 29.700 -0.050 0.000 0.755 239 E HN 0.239 nan 8.360 nan 0.000 0.453 240 F N 2.691 122.378 119.950 -0.438 0.000 2.134 240 F HA -0.228 4.298 4.527 -0.002 0.000 0.299 240 F C 2.558 177.839 175.800 -0.866 0.000 1.097 240 F CA 1.996 59.621 58.000 -0.624 0.000 1.264 240 F CB -0.233 38.384 39.000 -0.637 0.000 1.001 240 F HN -0.046 nan 8.300 nan 0.000 0.479 241 Q N -0.228 119.019 119.800 -0.921 0.000 2.368 241 Q HA -0.224 4.115 4.340 -0.002 0.000 0.210 241 Q C 1.524 177.171 176.000 -0.590 0.000 0.982 241 Q CA 1.566 56.806 55.803 -0.939 0.000 0.884 241 Q CB -0.648 27.590 28.738 -0.834 0.000 0.933 241 Q HN 0.380 nan 8.270 nan 0.000 0.460 242 E N 1.390 121.326 120.200 -0.441 0.000 2.209 242 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 242 E C 2.122 178.592 176.600 -0.216 0.000 0.993 242 E CA 1.394 57.726 56.400 -0.114 0.000 0.819 242 E CB -0.353 29.284 29.700 -0.106 0.000 0.745 242 E HN 0.810 nan 8.360 nan 0.000 0.477 243 I N -2.389 117.798 120.570 -0.638 0.000 2.493 243 I HA -0.183 3.986 4.170 -0.002 0.000 0.254 243 I C 1.839 177.789 176.117 -0.277 0.000 1.160 243 I CA 1.012 61.978 61.300 -0.557 0.000 1.445 243 I CB -0.420 36.792 38.000 -1.314 0.000 1.086 243 I HN -0.205 nan 8.210 nan 0.000 0.433 244 F N 1.827 121.675 119.950 -0.169 0.000 2.186 244 F HA -0.013 4.513 4.527 -0.002 0.000 0.299 244 F C 2.584 178.382 175.800 -0.003 0.000 1.090 244 F CA 1.233 59.206 58.000 -0.045 0.000 1.307 244 F CB -0.957 38.072 39.000 0.047 0.000 1.019 244 F HN 0.054 nan 8.300 nan 0.000 0.489 245 K N 0.778 121.291 120.400 0.188 0.000 2.057 245 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 245 K C 2.095 178.691 176.600 -0.007 0.000 1.050 245 K CA 1.248 57.534 56.287 -0.002 0.000 0.935 245 K CB -0.305 32.137 32.500 -0.095 0.000 0.715 245 K HN 0.197 nan 8.250 nan 0.000 0.439 246 I N 0.962 121.544 120.570 0.019 0.000 2.226 246 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 246 I C 2.199 178.298 176.117 -0.030 0.000 1.100 246 I CA 1.184 62.478 61.300 -0.011 0.000 1.374 246 I CB -0.155 37.866 38.000 0.034 0.000 1.057 246 I HN 0.196 nan 8.210 nan 0.000 0.413 247 I N 0.571 121.170 120.570 0.048 0.000 2.286 247 I HA -0.279 3.889 4.170 -0.002 0.000 0.245 247 I C 2.634 178.744 176.117 -0.012 0.000 1.104 247 I CA 1.207 62.522 61.300 0.026 0.000 1.397 247 I CB -0.327 37.739 38.000 0.110 0.000 1.072 247 I HN 0.194 nan 8.210 nan 0.000 0.417 248 K N 1.109 121.509 120.400 0.001 0.000 2.063 248 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 248 K C 1.470 178.042 176.600 -0.046 0.000 1.048 248 K CA 1.658 57.929 56.287 -0.027 0.000 0.928 248 K CB 0.002 32.483 32.500 -0.032 0.000 0.713 248 K HN 0.281 nan 8.250 nan 0.000 0.442 249 N N 0.790 119.458 118.700 -0.054 0.000 2.398 249 N HA -0.041 4.697 4.740 -0.002 0.000 0.188 249 N C 0.367 175.834 175.510 -0.073 0.000 1.122 249 N CA 0.450 53.462 53.050 -0.062 0.000 0.866 249 N CB 0.506 38.954 38.487 -0.066 0.000 0.970 249 N HN 0.291 nan 8.380 nan 0.000 0.462 250 S N 0.143 115.793 115.700 -0.084 0.000 2.694 250 S HA 0.281 4.750 4.470 -0.002 0.000 0.278 250 S C 0.368 174.914 174.600 -0.090 0.000 1.152 250 S CA -0.602 57.534 58.200 -0.106 0.000 1.010 250 S CB 1.395 64.505 63.200 -0.150 0.000 1.104 250 S HN 0.042 nan 8.310 nan 0.000 0.547 251 N N 0.108 118.748 118.700 -0.101 0.000 2.541 251 N HA 0.302 5.041 4.740 -0.002 0.000 0.297 251 N C -0.408 175.049 175.510 -0.089 0.000 1.503 251 N CA -0.647 52.354 53.050 -0.082 0.000 0.919 251 N CB -0.426 38.018 38.487 -0.073 0.000 1.305 251 N HN 0.721 nan 8.380 nan 0.000 0.501 252 I N -2.671 117.840 120.570 -0.099 0.000 2.566 252 I HA 0.575 4.744 4.170 -0.002 0.000 0.303 252 I C -0.264 175.810 176.117 -0.071 0.000 0.983 252 I CA -1.042 60.201 61.300 -0.094 0.000 1.235 252 I CB 1.377 39.309 38.000 -0.113 0.000 1.386 252 I HN -0.079 nan 8.210 nan 0.000 0.494 253 N N 5.714 124.376 118.700 -0.064 0.000 2.501 253 N HA 0.433 5.172 4.740 -0.002 0.000 0.245 253 N C -1.045 174.407 175.510 -0.097 0.000 0.974 253 N CA -0.522 52.481 53.050 -0.078 0.000 0.941 253 N CB 0.719 39.160 38.487 -0.078 0.000 1.122 253 N HN 0.655 nan 8.380 nan 0.000 0.507 254 I N 3.828 124.338 120.570 -0.100 0.000 2.363 254 I HA 0.036 4.205 4.170 -0.002 0.000 0.292 254 I C 1.287 177.312 176.117 -0.152 0.000 1.075 254 I CA -0.435 60.794 61.300 -0.119 0.000 1.333 254 I CB 0.877 38.797 38.000 -0.134 0.000 1.415 254 I HN 0.433 nan 8.210 nan 0.000 0.502 255 V N 2.699 122.507 119.914 -0.177 0.000 3.621 255 V HA 0.555 4.674 4.120 -0.002 0.000 0.285 255 V C 0.638 176.702 176.094 -0.050 0.000 1.346 255 V CA 0.070 62.264 62.300 -0.177 0.000 1.104 255 V CB -0.142 31.369 31.823 -0.519 0.000 0.913 255 V HN 0.781 nan 8.190 nan 0.000 0.432 256 G N -1.518 107.204 108.800 -0.130 0.000 2.733 256 G HA2 0.539 4.498 3.960 -0.002 0.000 0.297 256 G HA3 0.539 4.498 3.960 -0.002 0.000 0.297 256 G C -1.738 172.772 174.900 -0.650 0.000 1.452 256 G CA 0.141 45.121 45.100 -0.201 0.000 0.940 256 G HN 0.499 nan 8.290 nan 0.000 0.547 257 C N 1.672 120.630 119.300 -0.570 0.000 3.239 257 C HA 0.948 5.407 4.460 -0.002 0.000 0.317 257 C C -1.878 172.955 174.990 -0.260 0.000 1.310 257 C CA -0.225 58.419 59.018 -0.622 0.000 1.371 257 C CB 1.461 28.706 27.740 -0.825 0.000 1.714 257 C HN 1.322 nan 8.230 nan 0.000 0.473 258 D N 1.828 122.186 120.400 -0.069 0.000 2.648 258 D HA 0.582 5.221 4.640 -0.002 0.000 0.244 258 D C -1.012 175.434 176.300 0.244 0.000 1.244 258 D CA -0.463 53.676 54.000 0.230 0.000 0.772 258 D CB 0.705 41.666 40.800 0.269 0.000 1.379 258 D HN 0.882 nan 8.370 nan 0.000 0.428 259 I N -1.028 119.688 120.570 0.243 0.000 2.545 259 I HA 0.892 5.061 4.170 -0.002 0.000 0.292 259 I C -0.682 175.472 176.117 0.063 0.000 1.040 259 I CA -1.213 60.171 61.300 0.140 0.000 1.068 259 I CB 1.853 39.941 38.000 0.148 0.000 1.251 259 I HN 0.547 nan 8.210 nan 0.000 0.424 260 V N 0.942 120.848 119.914 -0.015 0.000 3.182 260 V HA 0.680 4.798 4.120 -0.002 0.000 0.308 260 V C -0.016 176.064 176.094 -0.023 0.000 1.240 260 V CA -0.544 61.744 62.300 -0.019 0.000 1.063 260 V CB 1.739 33.529 31.823 -0.055 0.000 1.076 260 V HN 0.922 nan 8.190 nan 0.000 0.446 261 E N -1.039 119.181 120.200 0.033 0.000 3.763 261 E HA -0.195 4.154 4.350 -0.002 0.000 0.319 261 E C -0.268 176.451 176.600 0.199 0.000 0.804 261 E CA 1.114 57.561 56.400 0.079 0.000 1.196 261 E CB -1.351 28.381 29.700 0.053 0.000 1.607 261 E HN 1.049 nan 8.360 nan 0.000 0.431 262 L N 0.926 122.284 121.223 0.225 0.000 2.418 262 L HA 0.330 4.669 4.340 -0.002 0.000 0.274 262 L C 0.130 177.107 176.870 0.178 0.000 1.135 262 L CA 0.503 55.546 54.840 0.337 0.000 0.870 262 L CB 1.309 43.558 42.059 0.317 0.000 1.154 262 L HN 0.022 nan 8.230 nan 0.000 0.462 263 S N 6.597 122.384 115.700 0.144 0.000 2.399 263 S HA 0.487 4.955 4.470 -0.002 0.000 0.215 263 S C -1.765 172.842 174.600 0.010 0.000 1.456 263 S CA -1.319 56.951 58.200 0.116 0.000 1.199 263 S CB 0.671 64.032 63.200 0.270 0.000 1.063 263 S HN 0.616 nan 8.310 nan 0.000 0.476 264 P HA -0.199 nan 4.420 nan 0.000 0.216 264 P C 0.921 178.132 177.300 -0.148 0.000 1.167 264 P CA 1.482 64.530 63.100 -0.086 0.000 0.933 264 P CB 0.089 31.762 31.700 -0.046 0.000 0.793 265 D N -2.199 118.063 120.400 -0.231 0.000 2.228 265 D HA -0.189 4.450 4.640 -0.002 0.000 0.203 265 D C 1.695 177.852 176.300 -0.238 0.000 0.988 265 D CA 1.215 55.045 54.000 -0.283 0.000 0.864 265 D CB -0.731 39.843 40.800 -0.377 0.000 0.928 265 D HN 0.316 nan 8.370 nan 0.000 0.469 266 Y N 0.386 120.653 120.300 -0.054 0.000 2.571 266 Y HA -0.005 4.544 4.550 -0.002 0.000 0.294 266 Y C 0.870 176.719 175.900 -0.085 0.000 1.141 266 Y CA 0.052 58.118 58.100 -0.058 0.000 1.308 266 Y CB 0.031 38.462 38.460 -0.048 0.000 1.002 266 Y HN -0.171 nan 8.280 nan 0.000 0.551 267 D N -0.286 120.112 120.400 -0.003 0.000 2.477 267 D HA 0.087 4.725 4.640 -0.002 0.000 0.239 267 D C 0.979 177.243 176.300 -0.060 0.000 1.102 267 D CA 0.035 53.999 54.000 -0.059 0.000 0.901 267 D CB 0.675 41.383 40.800 -0.154 0.000 1.026 267 D HN 0.240 nan 8.370 nan 0.000 0.515 268 T N -0.608 113.925 114.554 -0.035 0.000 2.929 268 T HA -0.205 4.144 4.350 -0.002 0.000 0.271 268 T C 1.750 176.424 174.700 -0.042 0.000 1.085 268 T CA 1.691 63.768 62.100 -0.039 0.000 1.125 268 T CB -0.428 68.426 68.868 -0.023 0.000 0.874 268 T HN 0.391 nan 8.240 nan 0.000 0.494 269 T N -1.621 112.907 114.554 -0.043 0.000 3.023 269 T HA 0.345 4.694 4.350 -0.002 0.000 0.266 269 T C 2.132 176.803 174.700 -0.047 0.000 1.093 269 T CA 0.964 63.040 62.100 -0.040 0.000 1.129 269 T CB -0.764 68.082 68.868 -0.036 0.000 0.899 269 T HN 0.911 nan 8.240 nan 0.000 0.491 270 G N 0.197 108.959 108.800 -0.063 0.000 2.205 270 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.261 270 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.261 270 G C 1.006 175.867 174.900 -0.065 0.000 0.980 270 G CA 0.359 45.421 45.100 -0.065 0.000 0.632 270 G HN 0.577 nan 8.290 nan 0.000 0.533 271 V N 1.083 120.957 119.914 -0.066 0.000 2.469 271 V HA -0.199 3.920 4.120 -0.002 0.000 0.251 271 V C 2.823 178.880 176.094 -0.061 0.000 1.064 271 V CA 2.875 65.142 62.300 -0.055 0.000 1.066 271 V CB -0.503 31.294 31.823 -0.044 0.000 0.667 271 V HN 0.512 nan 8.190 nan 0.000 0.461 272 S N -0.277 115.327 115.700 -0.160 0.000 2.383 272 S HA -0.223 4.246 4.470 -0.002 0.000 0.229 272 S C 2.070 176.639 174.600 -0.050 0.000 1.030 272 S CA 2.020 60.027 58.200 -0.321 0.000 1.002 272 S CB -0.395 62.298 63.200 -0.845 0.000 0.829 272 S HN 0.712 nan 8.310 nan 0.000 0.467 273 T N 1.851 116.376 114.554 -0.048 0.000 2.777 273 T HA -0.027 4.321 4.350 -0.002 0.000 0.266 273 T C 1.945 176.684 174.700 0.065 0.000 1.040 273 T CA 1.103 63.221 62.100 0.029 0.000 1.141 273 T CB -0.347 68.521 68.868 -0.000 0.000 0.868 273 T HN 0.215 nan 8.240 nan 0.000 0.444 274 V N 1.552 121.484 119.914 0.029 0.000 2.343 274 V HA -0.125 3.994 4.120 -0.002 0.000 0.247 274 V C 2.385 178.494 176.094 0.026 0.000 1.051 274 V CA 1.367 63.677 62.300 0.017 0.000 1.036 274 V CB -0.656 31.153 31.823 -0.024 0.000 0.654 274 V HN 0.490 nan 8.190 nan 0.000 0.451 275 I N 0.604 121.209 120.570 0.058 0.000 2.226 275 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 275 I C 2.688 178.901 176.117 0.160 0.000 1.100 275 I CA 1.564 62.909 61.300 0.076 0.000 1.374 275 I CB -0.625 37.514 38.000 0.233 0.000 1.057 275 I HN 0.300 nan 8.210 nan 0.000 0.413 276 A N -0.077 122.882 122.820 0.231 0.000 1.933 276 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 276 A C 2.453 180.119 177.584 0.136 0.000 1.175 276 A CA 1.761 53.909 52.037 0.185 0.000 0.628 276 A CB -1.159 17.970 19.000 0.215 0.000 0.814 276 A HN 0.541 nan 8.150 nan 0.000 0.444 277 C N -0.872 118.515 119.300 0.145 0.000 2.429 277 C HA -0.054 4.404 4.460 -0.002 0.000 0.277 277 C C 2.695 177.826 174.990 0.235 0.000 1.262 277 C CA 1.378 60.531 59.018 0.224 0.000 1.733 277 C CB -0.933 26.959 27.740 0.253 0.000 2.010 277 C HN 0.725 nan 8.230 nan 0.000 0.483 278 K N 0.642 121.120 120.400 0.129 0.000 2.057 278 K HA -0.055 4.263 4.320 -0.002 0.000 0.206 278 K C 1.818 178.510 176.600 0.154 0.000 1.050 278 K CA 1.295 57.641 56.287 0.098 0.000 0.935 278 K CB -0.198 32.287 32.500 -0.025 0.000 0.715 278 K HN 0.454 nan 8.250 nan 0.000 0.439 279 I N 1.153 121.862 120.570 0.230 0.000 2.226 279 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 279 I C 2.291 178.475 176.117 0.112 0.000 1.100 279 I CA 0.538 62.004 61.300 0.278 0.000 1.374 279 I CB -0.231 37.998 38.000 0.380 0.000 1.057 279 I HN 0.240 nan 8.210 nan 0.000 0.413 280 L N 1.168 122.457 121.223 0.110 0.000 2.012 280 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 280 L C 2.635 179.536 176.870 0.052 0.000 1.073 280 L CA 1.856 56.711 54.840 0.024 0.000 0.748 280 L CB -0.744 41.217 42.059 -0.163 0.000 0.891 280 L HN 0.108 nan 8.230 nan 0.000 0.431 281 R N -0.652 119.931 120.500 0.138 0.000 2.080 281 R HA -0.168 4.170 4.340 -0.002 0.000 0.236 281 R C 2.118 178.412 176.300 -0.010 0.000 1.137 281 R CA 1.752 57.946 56.100 0.156 0.000 0.943 281 R CB -0.255 30.156 30.300 0.186 0.000 0.846 281 R HN 0.445 nan 8.270 nan 0.000 0.431 282 E N 0.861 120.955 120.200 -0.177 0.000 2.085 282 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 282 E C 2.172 178.504 176.600 -0.446 0.000 0.994 282 E CA 1.128 57.272 56.400 -0.427 0.000 0.801 282 E CB -0.324 28.792 29.700 -0.973 0.000 0.743 282 E HN 0.446 nan 8.360 nan 0.000 0.453 283 L N 0.154 121.157 121.223 -0.366 0.000 2.056 283 L HA -0.178 4.160 4.340 -0.002 0.000 0.207 283 L C 2.727 179.592 176.870 -0.007 0.000 1.078 283 L CA 0.896 55.654 54.840 -0.137 0.000 0.749 283 L CB -0.405 41.697 42.059 0.072 0.000 0.901 283 L HN 0.181 nan 8.230 nan 0.000 0.433 284 C N -0.195 119.187 119.300 0.136 0.000 2.432 284 C HA -0.156 4.302 4.460 -0.002 0.000 0.277 284 C C 2.752 177.700 174.990 -0.070 0.000 1.249 284 C CA 0.487 59.574 59.018 0.116 0.000 1.725 284 C CB -0.770 27.043 27.740 0.122 0.000 2.028 284 C HN 0.413 nan 8.230 nan 0.000 0.477 285 L N 0.055 121.227 121.223 -0.085 0.000 1.989 285 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 285 L C 2.453 179.182 176.870 -0.235 0.000 1.071 285 L CA 1.427 56.169 54.840 -0.164 0.000 0.749 285 L CB -0.660 41.370 42.059 -0.047 0.000 0.890 285 L HN 0.217 nan 8.230 nan 0.000 0.431 286 I N -0.019 120.458 120.570 -0.156 0.000 2.151 286 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 286 I C 2.328 178.355 176.117 -0.149 0.000 1.080 286 I CA 1.719 62.945 61.300 -0.123 0.000 1.339 286 I CB -0.304 37.656 38.000 -0.066 0.000 1.039 286 I HN 0.111 nan 8.210 nan 0.000 0.409 287 I N -0.974 119.500 120.570 -0.159 0.000 2.202 287 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 287 I C 2.447 178.448 176.117 -0.194 0.000 1.091 287 I CA 1.122 62.327 61.300 -0.159 0.000 1.368 287 I CB -0.474 37.427 38.000 -0.164 0.000 1.058 287 I HN 0.081 nan 8.210 nan 0.000 0.410 288 S N 0.327 115.855 115.700 -0.286 0.000 2.383 288 S HA -0.259 4.210 4.470 -0.002 0.000 0.229 288 S C 1.660 175.967 174.600 -0.489 0.000 1.030 288 S CA 1.908 59.855 58.200 -0.422 0.000 1.002 288 S CB -0.389 62.391 63.200 -0.699 0.000 0.829 288 S HN 0.487 nan 8.310 nan 0.000 0.467 289 D N 0.850 120.939 120.400 -0.519 0.000 2.144 289 D HA -0.061 4.578 4.640 -0.002 0.000 0.200 289 D C 1.978 178.228 176.300 -0.084 0.000 0.978 289 D CA 1.120 54.980 54.000 -0.233 0.000 0.833 289 D CB 0.017 40.742 40.800 -0.125 0.000 0.961 289 D HN 0.261 nan 8.370 nan 0.000 0.470 290 K N -0.150 120.188 120.400 -0.103 0.000 2.057 290 K HA -0.054 4.264 4.320 -0.002 0.000 0.206 290 K C 2.225 178.798 176.600 -0.044 0.000 1.050 290 K CA 0.932 57.181 56.287 -0.062 0.000 0.935 290 K CB -0.110 32.348 32.500 -0.071 0.000 0.715 290 K HN 0.292 nan 8.250 nan 0.000 0.439 291 I N 0.924 121.459 120.570 -0.058 0.000 2.614 291 I HA -0.194 3.975 4.170 -0.002 0.000 0.258 291 I C 0.359 176.477 176.117 0.001 0.000 1.189 291 I CA 0.651 61.932 61.300 -0.031 0.000 1.462 291 I CB -0.289 37.687 38.000 -0.040 0.000 1.092 291 I HN 0.235 nan 8.210 nan 0.000 0.442 292 K N 0.000 120.410 120.400 0.017 0.000 2.780 292 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 292 K CA 0.000 56.334 56.287 0.078 0.000 0.838 292 K CB 0.000 32.530 32.500 0.049 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543