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 1xov_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMSNYSMSRG HSDKCVGAED ILSEIKEAEK VLNAASDELK REGHNVKTFI DATA SEQUENCE DRTSTTQSAN LNKIVNWHNA NPADVHISVH LNAGKGTGVE VWYYAGDEKG DATA SEQUENCE RKLAVEISAK MAKALGLPNR GAKATKDLRF LNSTKGTAVL LEVCFVDRKE DATA SEQUENCE DANAIHKSGM YDKLGIAIAE GLTGKTVAAK NPNRHSGAVV DSVPMLSKMD DATA SEQUENCE FKSSPIKMYK AGSSLLVYEH NKYWYKAYIN DKLCYIYKSF CISNGKKDAK DATA SEQUENCE GRIKVRIKSA KDLRIPVWNN TKLNSGKIKW YSPGTKLSWY DNKKGYLELW DATA SEQUENCE YEKDGWYYTA NYFLK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.462 177.584 -0.203 0.000 1.274 0 A CA 0.000 51.783 52.037 -0.424 0.000 0.836 0 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 1 M N -0.554 118.997 119.600 -0.082 0.000 5.639 1 M HA 0.039 4.519 4.480 -0.000 0.000 0.664 1 M C -0.902 175.481 176.300 0.139 0.000 2.326 1 M CA 0.607 55.946 55.300 0.065 0.000 0.410 1 M CB -1.426 31.205 32.600 0.053 0.000 3.049 1 M HN 0.637 nan 8.290 nan 0.000 0.718 2 S N 1.957 117.858 115.700 0.335 0.000 2.664 2 S HA 0.760 5.230 4.470 -0.000 0.000 0.304 2 S C -0.453 174.020 174.600 -0.211 0.000 1.099 2 S CA -0.614 57.558 58.200 -0.046 0.000 1.003 2 S CB 1.569 64.596 63.200 -0.287 0.000 1.092 2 S HN 0.439 nan 8.310 nan 0.000 0.525 3 N N 0.902 119.332 118.700 -0.449 0.000 2.372 3 N HA 0.462 5.202 4.740 -0.000 0.000 0.291 3 N C -1.779 173.352 175.510 -0.631 0.000 1.024 3 N CA -0.221 52.621 53.050 -0.346 0.000 0.873 3 N CB 1.184 39.551 38.487 -0.200 0.000 1.206 3 N HN 0.467 nan 8.380 nan 0.000 0.486 4 Y N -0.223 120.072 120.300 -0.008 0.000 2.425 4 Y HA 0.377 4.927 4.550 -0.000 0.000 0.344 4 Y C 0.119 176.033 175.900 0.023 0.000 0.969 4 Y CA -0.683 57.407 58.100 -0.017 0.000 1.052 4 Y CB 1.880 40.349 38.460 0.014 0.000 1.215 4 Y HN 0.263 nan 8.280 nan 0.000 0.451 5 S N 4.703 120.496 115.700 0.155 0.000 2.498 5 S HA 0.694 5.164 4.470 -0.000 0.000 0.317 5 S C -0.670 174.247 174.600 0.528 0.000 1.090 5 S CA -0.743 57.616 58.200 0.266 0.000 1.089 5 S CB 0.382 63.602 63.200 0.033 0.000 0.997 5 S HN 0.529 nan 8.310 nan 0.000 0.470 6 M N 2.965 122.881 119.600 0.525 0.000 2.327 6 M HA 0.468 4.948 4.480 -0.000 0.000 0.298 6 M C -0.532 175.960 176.300 0.321 0.000 1.065 6 M CA -0.555 55.004 55.300 0.431 0.000 0.916 6 M CB 2.270 35.021 32.600 0.252 0.000 1.630 6 M HN 0.630 nan 8.290 nan 0.000 0.442 7 S N 1.997 117.898 115.700 0.334 0.000 2.568 7 S HA 0.693 5.163 4.470 -0.000 0.000 0.293 7 S C -0.809 173.799 174.600 0.013 0.000 1.089 7 S CA -1.109 57.186 58.200 0.159 0.000 0.945 7 S CB 2.606 66.028 63.200 0.370 0.000 1.077 7 S HN 0.809 nan 8.310 nan 0.000 0.485 8 R N 0.354 120.800 120.500 -0.089 0.000 2.531 8 R HA 0.493 4.832 4.340 -0.000 0.000 0.273 8 R C 0.695 176.833 176.300 -0.270 0.000 1.070 8 R CA -0.145 55.852 56.100 -0.171 0.000 1.112 8 R CB 0.339 30.534 30.300 -0.175 0.000 1.049 8 R HN 0.950 nan 8.270 nan 0.000 0.508 9 G N 2.030 110.513 108.800 -0.528 0.000 2.544 9 G HA2 0.241 4.201 3.960 -0.000 0.000 0.242 9 G HA3 0.241 4.201 3.960 -0.000 0.000 0.242 9 G C -0.715 173.945 174.900 -0.400 0.000 1.247 9 G CA 0.116 44.694 45.100 -0.872 0.000 0.840 9 G HN 0.868 nan 8.290 nan 0.000 0.578 10 H N -1.415 117.562 119.070 -0.156 0.000 2.522 10 H HA -0.171 4.385 4.556 -0.000 0.000 0.117 10 H C -0.025 175.257 175.328 -0.077 0.000 0.995 10 H CA 0.608 56.609 56.048 -0.078 0.000 1.550 10 H CB -1.241 28.470 29.762 -0.085 0.000 2.120 10 H HN 0.939 nan 8.280 nan 0.000 0.728 11 S N -0.564 115.186 115.700 0.083 0.000 2.570 11 S HA 0.336 4.806 4.470 -0.000 0.000 0.286 11 S C 0.295 174.887 174.600 -0.014 0.000 1.099 11 S CA -0.196 58.005 58.200 0.002 0.000 0.913 11 S CB 1.695 64.904 63.200 0.016 0.000 1.085 11 S HN 0.473 nan 8.310 nan 0.000 0.480 12 D N 1.624 121.994 120.400 -0.049 0.000 2.309 12 D HA 0.036 4.676 4.640 -0.000 0.000 0.212 12 D C 0.865 177.147 176.300 -0.030 0.000 0.968 12 D CA 1.016 54.988 54.000 -0.047 0.000 0.882 12 D CB 0.226 40.989 40.800 -0.063 0.000 0.918 12 D HN 0.341 nan 8.370 nan 0.000 0.503 13 K N -0.699 119.690 120.400 -0.019 0.000 2.399 13 K HA 0.211 4.530 4.320 -0.000 0.000 0.204 13 K C -0.391 176.211 176.600 0.002 0.000 1.023 13 K CA -0.090 56.191 56.287 -0.010 0.000 1.127 13 K CB 0.814 33.309 32.500 -0.007 0.000 0.856 13 K HN 0.013 nan 8.250 nan 0.000 0.514 14 C N 1.738 121.044 119.300 0.010 0.000 3.238 14 C HA 0.234 4.694 4.460 -0.000 0.000 0.308 14 C C 0.121 175.131 174.990 0.033 0.000 0.971 14 C CA -0.944 58.089 59.018 0.025 0.000 1.207 14 C CB -0.877 26.890 27.740 0.046 0.000 1.696 14 C HN 0.217 nan 8.230 nan 0.000 0.609 15 V N 3.077 122.982 119.914 -0.015 0.000 3.336 15 V HA 0.956 5.076 4.120 -0.000 0.000 0.304 15 V C 0.949 176.917 176.094 -0.209 0.000 1.073 15 V CA 0.874 63.135 62.300 -0.064 0.000 1.074 15 V CB 0.540 32.321 31.823 -0.071 0.000 1.161 15 V HN 0.767 nan 8.190 nan 0.000 0.460 16 G N -0.437 108.100 108.800 -0.439 0.000 2.882 16 G HA2 0.622 4.582 3.960 -0.000 0.000 0.164 16 G HA3 0.622 4.582 3.960 -0.000 0.000 0.164 16 G C 0.193 174.870 174.900 -0.371 0.000 1.429 16 G CA -0.423 44.154 45.100 -0.872 0.000 1.059 16 G HN 1.501 nan 8.290 nan 0.000 0.581 17 A N -0.700 121.947 122.820 -0.288 0.000 2.445 17 A HA 0.559 4.879 4.320 -0.000 0.000 0.242 17 A C -0.190 177.344 177.584 -0.083 0.000 1.075 17 A CA 0.216 52.178 52.037 -0.126 0.000 0.777 17 A CB 0.238 19.195 19.000 -0.071 0.000 1.013 17 A HN 0.391 nan 8.150 nan 0.000 0.493 18 E N 1.201 121.374 120.200 -0.045 0.000 2.281 18 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 18 E C -0.882 175.717 176.600 -0.002 0.000 0.893 18 E CA -0.237 56.149 56.400 -0.023 0.000 0.798 18 E CB 2.127 31.810 29.700 -0.029 0.000 1.245 18 E HN 0.838 nan 8.360 nan 0.000 0.410 19 D N 1.618 122.025 120.400 0.013 0.000 4.025 19 D HA 0.261 4.901 4.640 -0.000 0.000 0.167 19 D C 1.190 177.506 176.300 0.028 0.000 1.615 19 D CA -0.401 53.612 54.000 0.022 0.000 1.307 19 D CB -0.060 40.760 40.800 0.033 0.000 1.894 19 D HN 0.288 nan 8.370 nan 0.000 0.459 20 I N 0.912 121.503 120.570 0.034 0.000 2.179 20 I HA -0.043 4.127 4.170 -0.000 0.000 0.242 20 I C 0.612 176.760 176.117 0.052 0.000 1.088 20 I CA 0.919 62.242 61.300 0.039 0.000 1.357 20 I CB -0.106 37.913 38.000 0.031 0.000 1.051 20 I HN 0.122 nan 8.210 nan 0.000 0.409 21 L N -0.392 120.857 121.223 0.042 0.000 2.352 21 L HA 0.307 4.646 4.340 -0.000 0.000 0.269 21 L C 0.318 177.211 176.870 0.039 0.000 1.034 21 L CA -0.427 54.445 54.840 0.053 0.000 0.806 21 L CB 1.458 43.533 42.059 0.027 0.000 1.244 21 L HN -0.028 nan 8.230 nan 0.000 0.447 22 S N 0.159 115.886 115.700 0.044 0.000 2.422 22 S HA 0.091 4.561 4.470 -0.000 0.000 0.298 22 S C 0.811 175.413 174.600 0.004 0.000 1.118 22 S CA -0.589 57.618 58.200 0.012 0.000 1.083 22 S CB 0.955 64.160 63.200 0.007 0.000 0.971 22 S HN 0.754 nan 8.310 nan 0.000 0.478 23 E N 4.353 124.538 120.200 -0.025 0.000 2.070 23 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 23 E C 1.685 178.271 176.600 -0.023 0.000 1.004 23 E CA 2.170 58.556 56.400 -0.024 0.000 0.805 23 E CB -0.303 29.359 29.700 -0.064 0.000 0.744 23 E HN 0.947 nan 8.360 nan 0.000 0.451 24 I N -1.271 119.273 120.570 -0.043 0.000 2.394 24 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 24 I C 2.555 178.644 176.117 -0.047 0.000 1.136 24 I CA 1.302 62.575 61.300 -0.044 0.000 1.425 24 I CB -0.341 37.630 38.000 -0.048 0.000 1.079 24 I HN -0.011 nan 8.210 nan 0.000 0.425 25 K N 1.217 121.598 120.400 -0.031 0.000 2.002 25 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 25 K C 2.158 178.740 176.600 -0.029 0.000 1.048 25 K CA 1.732 58.001 56.287 -0.031 0.000 0.930 25 K CB 0.008 32.506 32.500 -0.003 0.000 0.714 25 K HN 0.326 nan 8.250 nan 0.000 0.438 26 E N 0.330 120.544 120.200 0.024 0.000 2.072 26 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 26 E C 1.999 178.615 176.600 0.026 0.000 0.985 26 E CA 1.154 57.598 56.400 0.073 0.000 0.801 26 E CB -0.310 29.472 29.700 0.136 0.000 0.750 26 E HN 0.436 nan 8.360 nan 0.000 0.452 27 A N 1.386 124.206 122.820 0.000 0.000 1.933 27 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 27 A C 2.131 179.683 177.584 -0.054 0.000 1.175 27 A CA 1.826 53.851 52.037 -0.020 0.000 0.628 27 A CB -0.475 18.493 19.000 -0.053 0.000 0.814 27 A HN 0.300 nan 8.150 nan 0.000 0.444 28 E N -0.120 120.031 120.200 -0.082 0.000 2.072 28 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 28 E C 1.940 178.466 176.600 -0.124 0.000 0.985 28 E CA 1.329 57.667 56.400 -0.104 0.000 0.801 28 E CB -0.082 29.550 29.700 -0.113 0.000 0.750 28 E HN 0.621 nan 8.360 nan 0.000 0.452 29 K N -0.128 120.162 120.400 -0.183 0.000 2.057 29 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 29 K C 2.109 178.595 176.600 -0.191 0.000 1.049 29 K CA 1.360 57.448 56.287 -0.332 0.000 0.931 29 K CB 0.036 32.074 32.500 -0.770 0.000 0.714 29 K HN 0.043 nan 8.250 nan 0.000 0.440 30 V N 2.159 122.044 119.914 -0.048 0.000 2.358 30 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 30 V C 2.195 178.300 176.094 0.018 0.000 1.047 30 V CA 1.274 63.610 62.300 0.060 0.000 1.035 30 V CB -0.470 31.414 31.823 0.101 0.000 0.658 30 V HN 0.379 nan 8.190 nan 0.000 0.452 31 L N 0.949 122.166 121.223 -0.009 0.000 2.012 31 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 31 L C 2.309 179.174 176.870 -0.009 0.000 1.073 31 L CA 2.293 57.129 54.840 -0.007 0.000 0.748 31 L CB -1.355 40.686 42.059 -0.030 0.000 0.891 31 L HN 0.384 nan 8.230 nan 0.000 0.431 32 N N 0.578 119.257 118.700 -0.033 0.000 2.120 32 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 32 N C 1.877 177.382 175.510 -0.007 0.000 1.024 32 N CA 1.701 54.735 53.050 -0.026 0.000 0.852 32 N CB -0.312 38.143 38.487 -0.055 0.000 1.003 32 N HN 0.500 nan 8.380 nan 0.000 0.424 33 A N 0.918 123.736 122.820 -0.004 0.000 1.877 33 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 33 A C 2.374 179.965 177.584 0.012 0.000 1.186 33 A CA 2.013 54.061 52.037 0.019 0.000 0.620 33 A CB -0.954 18.084 19.000 0.063 0.000 0.822 33 A HN 0.313 nan 8.150 nan 0.000 0.443 34 A N -0.779 122.048 122.820 0.012 0.000 1.877 34 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 34 A C 2.504 180.084 177.584 -0.006 0.000 1.186 34 A CA 2.300 54.333 52.037 -0.007 0.000 0.620 34 A CB -1.080 17.913 19.000 -0.011 0.000 0.822 34 A HN 0.601 nan 8.150 nan 0.000 0.443 35 S N -0.257 115.453 115.700 0.018 0.000 2.353 35 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 35 S C 1.752 176.382 174.600 0.050 0.000 1.035 35 S CA 1.903 60.132 58.200 0.048 0.000 1.025 35 S CB -0.581 62.655 63.200 0.059 0.000 0.902 35 S HN 0.558 nan 8.310 nan 0.000 0.440 36 D N 0.648 121.067 120.400 0.032 0.000 2.123 36 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 36 D C 2.057 178.344 176.300 -0.021 0.000 0.992 36 D CA 1.380 55.394 54.000 0.023 0.000 0.833 36 D CB -0.505 40.304 40.800 0.015 0.000 0.954 36 D HN 0.472 nan 8.370 nan 0.000 0.455 37 E N 0.231 120.413 120.200 -0.030 0.000 2.072 37 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 37 E C 2.233 178.830 176.600 -0.004 0.000 0.985 37 E CA 0.492 56.859 56.400 -0.056 0.000 0.801 37 E CB -0.287 29.385 29.700 -0.046 0.000 0.750 37 E HN 0.235 nan 8.360 nan 0.000 0.452 38 L N 0.143 121.386 121.223 0.034 0.000 2.083 38 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 38 L C 2.349 179.348 176.870 0.216 0.000 1.083 38 L CA 1.312 56.228 54.840 0.127 0.000 0.752 38 L CB -0.250 41.840 42.059 0.051 0.000 0.899 38 L HN 0.065 nan 8.230 nan 0.000 0.433 39 K N -0.327 120.161 120.400 0.146 0.000 2.057 39 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 39 K C 2.220 178.896 176.600 0.127 0.000 1.050 39 K CA 1.102 57.485 56.287 0.161 0.000 0.935 39 K CB -0.164 32.428 32.500 0.153 0.000 0.715 39 K HN 0.134 nan 8.250 nan 0.000 0.439 40 R N 1.368 121.850 120.500 -0.031 0.000 2.105 40 R HA -0.143 4.196 4.340 -0.000 0.000 0.239 40 R C 1.456 177.822 176.300 0.110 0.000 1.135 40 R CA 1.375 57.307 56.100 -0.280 0.000 0.967 40 R CB 0.109 29.962 30.300 -0.745 0.000 0.861 40 R HN 0.095 nan 8.270 nan 0.000 0.442 41 E N -0.872 119.398 120.200 0.116 0.000 2.511 41 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 41 E C 0.872 177.469 176.600 -0.005 0.000 1.066 41 E CA 0.885 57.360 56.400 0.124 0.000 0.871 41 E CB 0.643 30.452 29.700 0.181 0.000 0.863 41 E HN 0.661 nan 8.360 nan 0.000 0.520 42 G N 1.324 110.151 108.800 0.046 0.000 2.159 42 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.227 42 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.227 42 G C 0.200 175.029 174.900 -0.118 0.000 0.986 42 G CA -0.162 44.924 45.100 -0.023 0.000 0.651 42 G HN 0.307 nan 8.290 nan 0.000 0.523 43 H N 0.467 119.635 119.070 0.163 0.000 2.495 43 H HA 0.379 4.935 4.556 -0.000 0.000 0.350 43 H C 0.062 175.485 175.328 0.157 0.000 1.202 43 H CA -0.337 55.815 56.048 0.173 0.000 1.322 43 H CB 0.683 30.629 29.762 0.306 0.000 1.544 43 H HN 0.144 nan 8.280 nan 0.000 0.565 44 N N 1.046 119.893 118.700 0.244 0.000 2.434 44 N HA 0.207 4.947 4.740 -0.000 0.000 0.272 44 N C -0.762 174.867 175.510 0.198 0.000 1.040 44 N CA -0.287 52.863 53.050 0.167 0.000 0.956 44 N CB 1.957 40.497 38.487 0.089 0.000 1.108 44 N HN 0.190 nan 8.380 nan 0.000 0.481 45 V N 2.411 122.445 119.914 0.200 0.000 2.577 45 V HA 0.365 4.485 4.120 -0.000 0.000 0.303 45 V C -0.069 176.147 176.094 0.203 0.000 1.042 45 V CA -0.832 61.604 62.300 0.226 0.000 0.872 45 V CB 2.122 34.082 31.823 0.229 0.000 0.998 45 V HN 0.450 nan 8.190 nan 0.000 0.423 46 K N 2.575 123.118 120.400 0.239 0.000 2.221 46 K HA 0.780 5.100 4.320 -0.000 0.000 0.258 46 K C -0.246 176.625 176.600 0.451 0.000 0.944 46 K CA -0.542 55.942 56.287 0.328 0.000 0.823 46 K CB 2.256 34.938 32.500 0.302 0.000 1.113 46 K HN 0.896 nan 8.250 nan 0.000 0.431 47 T N -1.097 113.665 114.554 0.347 0.000 2.916 47 T HA 0.663 5.013 4.350 -0.000 0.000 0.292 47 T C -1.070 173.510 174.700 -0.200 0.000 1.055 47 T CA -0.802 61.381 62.100 0.139 0.000 1.009 47 T CB 1.039 69.941 68.868 0.057 0.000 1.118 47 T HN 0.436 nan 8.240 nan 0.000 0.497 48 F N 1.222 120.751 119.950 -0.703 0.000 2.574 48 F HA 0.751 5.278 4.527 -0.000 0.000 0.313 48 F C -1.941 173.552 175.800 -0.512 0.000 1.130 48 F CA -1.455 55.966 58.000 -0.965 0.000 0.936 48 F CB 1.429 39.221 39.000 -2.012 0.000 1.219 48 F HN 0.670 nan 8.300 nan 0.000 0.445 49 I N 4.881 124.753 120.570 -1.164 0.000 2.512 49 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 49 I C -1.269 174.227 176.117 -1.034 0.000 1.069 49 I CA -0.837 59.961 61.300 -0.838 0.000 1.056 49 I CB 1.817 39.551 38.000 -0.444 0.000 1.229 49 I HN 0.432 nan 8.210 nan 0.000 0.429 50 D N 6.232 126.173 120.400 -0.766 0.000 2.325 50 D HA 0.166 4.806 4.640 -0.000 0.000 0.251 50 D C 0.806 176.958 176.300 -0.246 0.000 1.196 50 D CA -0.025 53.713 54.000 -0.436 0.000 0.866 50 D CB 1.002 41.733 40.800 -0.115 0.000 1.101 50 D HN 0.334 nan 8.370 nan 0.000 0.476 51 R N 2.129 122.506 120.500 -0.205 0.000 2.312 51 R HA 0.065 4.405 4.340 -0.000 0.000 0.205 51 R C 1.336 177.594 176.300 -0.069 0.000 0.904 51 R CA 0.478 56.502 56.100 -0.128 0.000 1.052 51 R CB 0.096 30.322 30.300 -0.125 0.000 1.014 51 R HN 0.549 nan 8.270 nan 0.000 0.503 52 T N -3.933 110.594 114.554 -0.045 0.000 2.980 52 T HA 0.183 4.532 4.350 -0.000 0.000 0.252 52 T C 0.819 175.522 174.700 0.005 0.000 0.962 52 T CA -0.246 61.846 62.100 -0.014 0.000 0.932 52 T CB 0.206 69.072 68.868 -0.004 0.000 1.188 52 T HN -0.156 nan 8.240 nan 0.000 0.500 53 S N 3.081 118.792 115.700 0.018 0.000 2.552 53 S HA 0.267 4.737 4.470 -0.000 0.000 0.289 53 S C 1.416 176.031 174.600 0.025 0.000 1.304 53 S CA 0.381 58.601 58.200 0.033 0.000 1.063 53 S CB 0.915 64.147 63.200 0.053 0.000 0.848 53 S HN 0.731 nan 8.310 nan 0.000 0.499 54 T N -1.548 113.021 114.554 0.025 0.000 3.054 54 T HA 0.197 4.546 4.350 -0.000 0.000 0.255 54 T C 0.636 175.352 174.700 0.026 0.000 1.035 54 T CA 0.093 62.205 62.100 0.021 0.000 0.941 54 T CB -0.120 68.757 68.868 0.015 0.000 1.026 54 T HN 0.682 nan 8.240 nan 0.000 0.533 55 T N -1.527 113.047 114.554 0.033 0.000 2.916 55 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 55 T C 0.732 175.461 174.700 0.048 0.000 1.064 55 T CA -0.878 61.243 62.100 0.036 0.000 1.011 55 T CB 2.291 71.177 68.868 0.031 0.000 1.152 55 T HN -0.027 nan 8.240 nan 0.000 0.510 56 Q N 0.583 120.413 119.800 0.051 0.000 2.084 56 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 56 Q C 2.556 178.588 176.000 0.054 0.000 0.978 56 Q CA 1.941 57.781 55.803 0.062 0.000 0.844 56 Q CB -0.254 28.520 28.738 0.059 0.000 0.898 56 Q HN 0.916 nan 8.270 nan 0.000 0.426 57 S N 0.599 116.325 115.700 0.044 0.000 2.368 57 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 57 S C 2.192 176.821 174.600 0.049 0.000 1.029 57 S CA 0.875 59.100 58.200 0.041 0.000 0.988 57 S CB -0.356 62.863 63.200 0.031 0.000 0.838 57 S HN 0.379 nan 8.310 nan 0.000 0.462 58 A N 3.004 125.853 122.820 0.049 0.000 1.902 58 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 58 A C 2.231 179.860 177.584 0.075 0.000 1.181 58 A CA 1.655 53.725 52.037 0.056 0.000 0.623 58 A CB -1.213 17.816 19.000 0.049 0.000 0.818 58 A HN 0.738 nan 8.150 nan 0.000 0.443 59 N N -0.049 118.696 118.700 0.076 0.000 2.084 59 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 59 N C 1.835 177.412 175.510 0.111 0.000 1.030 59 N CA 1.596 54.702 53.050 0.093 0.000 0.849 59 N CB -0.203 38.329 38.487 0.075 0.000 1.012 59 N HN 0.488 nan 8.380 nan 0.000 0.423 60 L N 0.954 122.231 121.223 0.090 0.000 2.093 60 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 60 L C 2.123 179.059 176.870 0.110 0.000 1.085 60 L CA 0.852 55.755 54.840 0.104 0.000 0.755 60 L CB -0.500 41.607 42.059 0.080 0.000 0.904 60 L HN 0.220 nan 8.230 nan 0.000 0.435 61 N N 0.120 118.870 118.700 0.084 0.000 2.069 61 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 61 N C 1.744 177.305 175.510 0.084 0.000 1.031 61 N CA 1.254 54.347 53.050 0.071 0.000 0.852 61 N CB -0.166 38.355 38.487 0.056 0.000 1.018 61 N HN 0.243 nan 8.380 nan 0.000 0.423 62 K N 0.551 121.013 120.400 0.103 0.000 2.057 62 K HA 0.010 4.329 4.320 -0.000 0.000 0.207 62 K C 2.024 178.657 176.600 0.054 0.000 1.049 62 K CA 0.774 57.123 56.287 0.104 0.000 0.931 62 K CB -0.098 32.513 32.500 0.185 0.000 0.714 62 K HN 0.095 nan 8.250 nan 0.000 0.440 63 I N 0.407 121.072 120.570 0.159 0.000 2.142 63 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 63 I C 2.209 178.533 176.117 0.345 0.000 1.078 63 I CA 1.033 62.478 61.300 0.241 0.000 1.343 63 I CB -0.205 37.996 38.000 0.334 0.000 1.046 63 I HN -0.014 nan 8.210 nan 0.000 0.405 64 V N 1.174 121.243 119.914 0.257 0.000 2.295 64 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 64 V C 2.180 178.342 176.094 0.113 0.000 1.049 64 V CA 1.987 64.396 62.300 0.182 0.000 1.024 64 V CB -0.892 30.979 31.823 0.080 0.000 0.648 64 V HN 0.439 nan 8.190 nan 0.000 0.447 65 N N -0.905 117.838 118.700 0.072 0.000 2.094 65 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 65 N C 1.410 176.925 175.510 0.009 0.000 1.023 65 N CA 1.922 54.988 53.050 0.027 0.000 0.857 65 N CB -0.540 37.962 38.487 0.025 0.000 1.013 65 N HN 0.726 nan 8.380 nan 0.000 0.426 66 W N 1.886 123.062 121.300 -0.206 0.000 2.355 66 W HA -0.125 4.535 4.660 -0.000 0.000 0.309 66 W C 2.391 178.799 176.519 -0.185 0.000 1.206 66 W CA 1.477 58.625 57.345 -0.329 0.000 1.284 66 W CB -0.526 28.431 29.460 -0.839 0.000 1.145 66 W HN 0.224 nan 8.180 nan 0.000 0.502 67 H N -0.198 118.885 119.070 0.021 0.000 2.352 67 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 67 H C 1.715 176.904 175.328 -0.231 0.000 1.097 67 H CA 1.811 57.800 56.048 -0.097 0.000 1.311 67 H CB -0.566 29.244 29.762 0.081 0.000 1.377 67 H HN 0.193 nan 8.280 nan 0.000 0.504 68 N N 0.530 119.178 118.700 -0.085 0.000 2.459 68 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 68 N C 1.691 177.117 175.510 -0.140 0.000 1.046 68 N CA 0.730 53.708 53.050 -0.120 0.000 0.904 68 N CB 0.002 38.429 38.487 -0.099 0.000 0.964 68 N HN 0.301 nan 8.380 nan 0.000 0.444 69 A N -0.132 122.559 122.820 -0.216 0.000 2.178 69 A HA 0.125 4.445 4.320 -0.000 0.000 0.211 69 A C 0.543 177.946 177.584 -0.301 0.000 1.157 69 A CA 0.275 52.175 52.037 -0.229 0.000 0.780 69 A CB 0.175 19.035 19.000 -0.232 0.000 0.828 69 A HN 0.103 nan 8.150 nan 0.000 0.476 70 N N 1.140 119.597 118.700 -0.405 0.000 2.791 70 N HA 0.242 4.982 4.740 -0.000 0.000 0.265 70 N C -3.222 172.170 175.510 -0.197 0.000 1.580 70 N CA -0.998 51.792 53.050 -0.432 0.000 0.809 70 N CB 1.094 39.024 38.487 -0.928 0.000 1.178 70 N HN 0.075 nan 8.380 nan 0.000 0.499 71 P HA 0.100 nan 4.420 nan 0.000 0.266 71 P C -0.705 176.535 177.300 -0.099 0.000 1.193 71 P CA 0.161 63.257 63.100 -0.007 0.000 0.770 71 P CB 0.831 32.512 31.700 -0.032 0.000 0.836 72 A N 1.845 124.572 122.820 -0.155 0.000 2.609 72 A HA 0.376 4.696 4.320 -0.000 0.000 0.291 72 A C 0.621 178.056 177.584 -0.248 0.000 1.096 72 A CA -0.519 51.325 52.037 -0.323 0.000 0.684 72 A CB 0.741 19.376 19.000 -0.608 0.000 1.282 72 A HN 0.417 nan 8.150 nan 0.000 0.412 73 D N -0.549 119.685 120.400 -0.277 0.000 2.144 73 D HA 0.057 4.697 4.640 -0.000 0.000 0.200 73 D C 0.283 176.528 176.300 -0.092 0.000 0.978 73 D CA 1.927 55.811 54.000 -0.192 0.000 0.833 73 D CB 0.221 40.853 40.800 -0.279 0.000 0.961 73 D HN 0.267 nan 8.370 nan 0.000 0.470 74 V N 0.713 120.572 119.914 -0.092 0.000 2.808 74 V HA 0.204 4.324 4.120 -0.000 0.000 0.308 74 V C -0.627 175.499 176.094 0.053 0.000 1.099 74 V CA -0.875 61.489 62.300 0.107 0.000 0.920 74 V CB 2.726 34.721 31.823 0.288 0.000 1.014 74 V HN 0.107 nan 8.190 nan 0.000 0.425 75 H N 4.058 123.278 119.070 0.249 0.000 2.459 75 H HA 0.678 5.234 4.556 -0.000 0.000 0.332 75 H C -1.173 174.401 175.328 0.409 0.000 1.094 75 H CA -0.330 55.936 56.048 0.362 0.000 1.224 75 H CB 2.318 32.215 29.762 0.225 0.000 1.449 75 H HN 0.417 nan 8.280 nan 0.000 0.484 76 I N 1.398 122.305 120.570 0.563 0.000 2.545 76 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 76 I C 0.137 176.421 176.117 0.278 0.000 1.040 76 I CA -0.308 61.227 61.300 0.392 0.000 1.068 76 I CB 2.127 40.274 38.000 0.245 0.000 1.251 76 I HN 0.355 nan 8.210 nan 0.000 0.424 77 S N 4.889 120.586 115.700 -0.004 0.000 2.473 77 S HA 0.759 5.229 4.470 -0.000 0.000 0.307 77 S C -0.886 173.715 174.600 0.002 0.000 1.094 77 S CA -0.515 57.537 58.200 -0.247 0.000 1.070 77 S CB 1.019 63.620 63.200 -0.998 0.000 1.019 77 S HN 0.328 nan 8.310 nan 0.000 0.480 78 V N 6.965 126.869 119.914 -0.016 0.000 2.347 78 V HA 0.534 4.654 4.120 -0.000 0.000 0.280 78 V C -0.130 175.919 176.094 -0.075 0.000 1.021 78 V CA -0.531 61.780 62.300 0.018 0.000 0.847 78 V CB 0.886 32.707 31.823 -0.003 0.000 0.990 78 V HN 0.890 nan 8.190 nan 0.000 0.444 79 H N 3.839 122.903 119.070 -0.010 0.000 2.907 79 H HA 0.693 5.248 4.556 -0.000 0.000 0.361 79 H C -1.344 173.990 175.328 0.010 0.000 1.194 79 H CA -0.749 55.309 56.048 0.016 0.000 1.152 79 H CB 2.755 32.520 29.762 0.006 0.000 1.867 79 H HN 0.346 nan 8.280 nan 0.000 0.561 80 L N 1.177 122.476 121.223 0.127 0.000 2.323 80 L HA 0.271 4.611 4.340 -0.000 0.000 0.265 80 L C 0.325 177.161 176.870 -0.055 0.000 1.012 80 L CA -0.599 54.251 54.840 0.016 0.000 0.820 80 L CB 1.504 43.566 42.059 0.005 0.000 1.334 80 L HN 0.523 nan 8.230 nan 0.000 0.427 81 N N 0.155 118.695 118.700 -0.267 0.000 2.485 81 N HA 0.864 5.604 4.740 -0.000 0.000 0.280 81 N C -1.275 174.021 175.510 -0.356 0.000 1.205 81 N CA -0.236 52.516 53.050 -0.498 0.000 0.959 81 N CB 2.033 39.740 38.487 -1.301 0.000 1.206 81 N HN 0.723 nan 8.380 nan 0.000 0.545 82 A N -1.533 121.176 122.820 -0.185 0.000 2.587 82 A HA 0.692 5.011 4.320 -0.000 0.000 0.293 82 A C 0.248 178.027 177.584 0.326 0.000 1.087 82 A CA 0.084 52.205 52.037 0.141 0.000 0.692 82 A CB 1.170 20.211 19.000 0.068 0.000 1.291 82 A HN 0.856 nan 8.150 nan 0.000 0.407 83 G N -0.147 108.867 108.800 0.356 0.000 2.234 83 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.153 83 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.153 83 G C 0.253 175.233 174.900 0.134 0.000 1.013 83 G CA 0.302 45.558 45.100 0.259 0.000 0.712 83 G HN 1.503 nan 8.290 nan 0.000 0.491 84 K N -0.692 119.759 120.400 0.086 0.000 3.020 84 K HA -0.187 4.133 4.320 -0.000 0.000 0.266 84 K C 1.410 177.744 176.600 -0.443 0.000 1.067 84 K CA 0.745 56.928 56.287 -0.174 0.000 0.780 84 K CB -1.677 30.783 32.500 -0.067 0.000 1.220 84 K HN 1.271 nan 8.250 nan 0.000 0.483 85 G N 0.276 108.562 108.800 -0.858 0.000 2.570 85 G HA2 0.357 4.317 3.960 -0.000 0.000 0.276 85 G HA3 0.357 4.317 3.960 -0.000 0.000 0.276 85 G C -0.364 173.708 174.900 -1.379 0.000 1.346 85 G CA 0.436 44.950 45.100 -0.977 0.000 1.034 85 G HN 0.111 nan 8.290 nan 0.000 0.512 86 T N -1.943 112.164 114.554 -0.744 0.000 2.993 86 T HA 0.648 4.998 4.350 -0.000 0.000 0.312 86 T C 0.032 174.732 174.700 0.000 0.000 1.115 86 T CA 1.235 63.134 62.100 -0.334 0.000 1.027 86 T CB 0.885 69.643 68.868 -0.183 0.000 1.116 86 T HN 2.416 nan 8.240 nan 0.000 0.464 87 G N 1.830 110.753 108.800 0.204 0.000 2.396 87 G HA2 0.115 4.075 3.960 -0.000 0.000 0.254 87 G HA3 0.115 4.075 3.960 -0.000 0.000 0.254 87 G C -1.458 173.589 174.900 0.244 0.000 1.248 87 G CA -0.306 44.902 45.100 0.180 0.000 1.033 87 G HN 1.247 nan 8.290 nan 0.000 0.502 88 V N 1.577 121.571 119.914 0.134 0.000 2.581 88 V HA 0.773 4.893 4.120 -0.000 0.000 0.303 88 V C 0.229 176.356 176.094 0.055 0.000 1.041 88 V CA 0.275 62.627 62.300 0.086 0.000 0.907 88 V CB 1.374 33.226 31.823 0.049 0.000 0.994 88 V HN 1.168 nan 8.190 nan 0.000 0.442 89 E N 2.939 123.158 120.200 0.031 0.000 2.413 89 E HA 0.805 5.155 4.350 -0.000 0.000 0.277 89 E C -2.113 174.464 176.600 -0.038 0.000 0.958 89 E CA -0.883 55.487 56.400 -0.050 0.000 0.779 89 E CB 2.629 32.255 29.700 -0.123 0.000 1.278 89 E HN 0.262 nan 8.360 nan 0.000 0.456 90 V N 1.406 121.253 119.914 -0.111 0.000 2.577 90 V HA 0.344 4.464 4.120 -0.000 0.000 0.303 90 V C -1.330 174.739 176.094 -0.042 0.000 1.042 90 V CA -0.723 61.585 62.300 0.013 0.000 0.872 90 V CB 1.090 32.949 31.823 0.060 0.000 0.998 90 V HN 0.660 nan 8.190 nan 0.000 0.423 91 W N 4.884 126.256 121.300 0.120 0.000 2.438 91 W HA 0.701 5.361 4.660 -0.000 0.000 0.324 91 W C -0.234 176.410 176.519 0.208 0.000 1.119 91 W CA -0.254 57.154 57.345 0.105 0.000 1.221 91 W CB 1.125 30.593 29.460 0.014 0.000 1.253 91 W HN 0.695 nan 8.180 nan 0.000 0.555 92 Y N 0.121 120.584 120.300 0.272 0.000 2.615 92 Y HA 0.524 5.074 4.550 -0.000 0.000 0.341 92 Y C -1.448 174.575 175.900 0.205 0.000 1.089 92 Y CA -2.696 55.533 58.100 0.215 0.000 1.049 92 Y CB 0.624 39.166 38.460 0.137 0.000 1.296 92 Y HN 0.415 nan 8.280 nan 0.000 0.470 93 Y N 2.837 123.196 120.300 0.098 0.000 2.496 93 Y HA 0.504 5.054 4.550 -0.000 0.000 0.334 93 Y C 0.526 176.400 175.900 -0.043 0.000 1.080 93 Y CA -0.218 57.880 58.100 -0.003 0.000 1.355 93 Y CB 0.317 38.797 38.460 0.034 0.000 1.193 93 Y HN 0.944 nan 8.280 nan 0.000 0.523 94 A N 4.839 127.313 122.820 -0.576 0.000 2.561 94 A HA 0.358 4.677 4.320 -0.000 0.000 0.251 94 A C 1.413 178.990 177.584 -0.012 0.000 1.062 94 A CA 0.921 52.765 52.037 -0.322 0.000 0.761 94 A CB -1.159 17.625 19.000 -0.360 0.000 0.986 94 A HN 1.815 nan 8.150 nan 0.000 0.510 95 G N 1.959 110.857 108.800 0.164 0.000 2.217 95 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 95 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 95 G C 0.160 175.197 174.900 0.228 0.000 0.990 95 G CA 0.472 45.684 45.100 0.187 0.000 0.627 95 G HN 1.121 nan 8.290 nan 0.000 0.522 96 D N 0.983 121.579 120.400 0.325 0.000 2.383 96 D HA 0.425 5.064 4.640 -0.000 0.000 0.245 96 D C 1.384 177.784 176.300 0.167 0.000 1.263 96 D CA -0.006 54.147 54.000 0.256 0.000 0.936 96 D CB 0.716 41.708 40.800 0.319 0.000 1.053 96 D HN 0.312 nan 8.370 nan 0.000 0.507 97 E N 3.736 123.988 120.200 0.088 0.000 2.106 97 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 97 E C 1.649 178.233 176.600 -0.026 0.000 0.984 97 E CA 1.250 57.660 56.400 0.017 0.000 0.806 97 E CB 0.079 29.791 29.700 0.018 0.000 0.750 97 E HN 0.514 nan 8.360 nan 0.000 0.458 98 K N -0.691 119.712 120.400 0.006 0.000 2.025 98 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 98 K C 2.119 178.707 176.600 -0.020 0.000 1.049 98 K CA 1.455 57.741 56.287 -0.001 0.000 0.933 98 K CB -0.544 31.969 32.500 0.022 0.000 0.714 98 K HN 0.234 nan 8.250 nan 0.000 0.438 99 G N 1.201 110.008 108.800 0.011 0.000 2.422 99 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 99 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 99 G C 1.566 176.313 174.900 -0.256 0.000 1.146 99 G CA 0.732 45.840 45.100 0.013 0.000 0.769 99 G HN 0.332 nan 8.290 nan 0.000 0.547 100 R N 0.626 120.788 120.500 -0.563 0.000 2.073 100 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 100 R C 2.469 178.481 176.300 -0.480 0.000 1.134 100 R CA 1.633 57.084 56.100 -1.082 0.000 0.952 100 R CB -0.251 29.570 30.300 -0.798 0.000 0.850 100 R HN 0.284 nan 8.270 nan 0.000 0.433 101 K N 0.269 120.516 120.400 -0.256 0.000 2.097 101 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 101 K C 2.166 178.702 176.600 -0.107 0.000 1.049 101 K CA 1.355 57.557 56.287 -0.143 0.000 0.933 101 K CB -0.125 32.325 32.500 -0.084 0.000 0.717 101 K HN 0.212 nan 8.250 nan 0.000 0.442 102 L N 0.486 121.656 121.223 -0.088 0.000 2.056 102 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 102 L C 2.596 179.441 176.870 -0.042 0.000 1.078 102 L CA 1.126 55.944 54.840 -0.037 0.000 0.749 102 L CB -0.536 41.529 42.059 0.010 0.000 0.901 102 L HN 0.200 nan 8.230 nan 0.000 0.433 103 A N -0.389 122.384 122.820 -0.079 0.000 1.902 103 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 103 A C 2.341 179.891 177.584 -0.056 0.000 1.181 103 A CA 1.715 53.729 52.037 -0.038 0.000 0.623 103 A CB -0.837 18.149 19.000 -0.023 0.000 0.818 103 A HN 0.175 nan 8.150 nan 0.000 0.443 104 V N 0.377 120.229 119.914 -0.103 0.000 2.287 104 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 104 V C 2.610 178.675 176.094 -0.048 0.000 1.053 104 V CA 2.242 64.496 62.300 -0.075 0.000 1.027 104 V CB -0.704 31.065 31.823 -0.089 0.000 0.646 104 V HN 0.524 nan 8.190 nan 0.000 0.447 105 E N -0.182 119.991 120.200 -0.045 0.000 2.072 105 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 105 E C 2.154 178.740 176.600 -0.023 0.000 0.985 105 E CA 1.196 57.578 56.400 -0.031 0.000 0.801 105 E CB -0.263 29.419 29.700 -0.029 0.000 0.750 105 E HN 0.583 nan 8.360 nan 0.000 0.452 106 I N 0.659 121.218 120.570 -0.018 0.000 2.252 106 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 106 I C 2.633 178.749 176.117 -0.003 0.000 1.102 106 I CA 0.912 62.207 61.300 -0.009 0.000 1.385 106 I CB -0.262 37.741 38.000 0.004 0.000 1.064 106 I HN 0.011 nan 8.210 nan 0.000 0.414 107 S N 0.437 116.134 115.700 -0.006 0.000 2.356 107 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 107 S C 2.228 176.824 174.600 -0.007 0.000 1.032 107 S CA 1.510 59.707 58.200 -0.005 0.000 1.005 107 S CB -0.242 62.947 63.200 -0.019 0.000 0.867 107 S HN 0.479 nan 8.310 nan 0.000 0.449 108 A N 1.695 124.507 122.820 -0.014 0.000 1.902 108 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 108 A C 2.196 179.774 177.584 -0.009 0.000 1.181 108 A CA 1.392 53.422 52.037 -0.013 0.000 0.623 108 A CB -0.485 18.505 19.000 -0.017 0.000 0.818 108 A HN 0.425 nan 8.150 nan 0.000 0.443 109 K N -0.700 119.694 120.400 -0.010 0.000 2.057 109 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 109 K C 2.101 178.697 176.600 -0.006 0.000 1.050 109 K CA 1.476 57.757 56.287 -0.010 0.000 0.935 109 K CB -0.446 32.046 32.500 -0.013 0.000 0.715 109 K HN 0.580 nan 8.250 nan 0.000 0.439 110 M N 0.234 119.833 119.600 -0.001 0.000 2.086 110 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 110 M C 2.425 178.728 176.300 0.005 0.000 1.067 110 M CA 1.644 56.947 55.300 0.005 0.000 1.116 110 M CB -0.478 32.131 32.600 0.015 0.000 1.348 110 M HN 0.110 nan 8.290 nan 0.000 0.407 111 A N 0.372 123.195 122.820 0.006 0.000 1.902 111 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 111 A C 2.168 179.752 177.584 -0.001 0.000 1.181 111 A CA 2.005 54.046 52.037 0.007 0.000 0.623 111 A CB -0.681 18.323 19.000 0.007 0.000 0.818 111 A HN 0.456 nan 8.150 nan 0.000 0.443 112 K N -0.423 119.974 120.400 -0.004 0.000 2.057 112 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 112 K C 2.181 178.775 176.600 -0.010 0.000 1.049 112 K CA 1.145 57.428 56.287 -0.007 0.000 0.931 112 K CB -0.318 32.177 32.500 -0.008 0.000 0.714 112 K HN 0.374 nan 8.250 nan 0.000 0.440 113 A N 1.116 123.930 122.820 -0.010 0.000 1.902 113 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 113 A C 2.056 179.627 177.584 -0.021 0.000 1.181 113 A CA 1.275 53.303 52.037 -0.014 0.000 0.623 113 A CB -0.512 18.481 19.000 -0.012 0.000 0.818 113 A HN 0.327 nan 8.150 nan 0.000 0.443 114 L N -1.437 119.775 121.223 -0.018 0.000 2.313 114 L HA 0.130 4.470 4.340 -0.000 0.000 0.214 114 L C 1.660 178.517 176.870 -0.021 0.000 1.119 114 L CA 0.638 55.463 54.840 -0.025 0.000 0.809 114 L CB -0.233 41.818 42.059 -0.014 0.000 0.933 114 L HN 0.613 nan 8.230 nan 0.000 0.449 115 G N 0.701 109.493 108.800 -0.014 0.000 2.198 115 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 115 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 115 G C -0.122 174.773 174.900 -0.009 0.000 1.042 115 G CA 0.051 45.143 45.100 -0.012 0.000 0.791 115 G HN 0.218 nan 8.290 nan 0.000 0.502 116 L N -0.658 120.564 121.223 -0.002 0.000 2.303 116 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 116 L C -1.903 174.972 176.870 0.008 0.000 1.011 116 L CA -2.753 52.090 54.840 0.005 0.000 0.818 116 L CB 1.635 43.707 42.059 0.022 0.000 1.326 116 L HN -0.133 nan 8.230 nan 0.000 0.435 117 P HA 0.021 nan 4.420 nan 0.000 0.269 117 P C -1.101 176.211 177.300 0.020 0.000 1.209 117 P CA -0.197 62.907 63.100 0.008 0.000 0.776 117 P CB 0.321 32.022 31.700 0.001 0.000 0.876 118 N N 2.003 120.709 118.700 0.010 0.000 2.437 118 N HA 0.094 4.834 4.740 -0.000 0.000 0.243 118 N C 0.727 176.239 175.510 0.005 0.000 1.041 118 N CA -0.095 52.960 53.050 0.008 0.000 0.940 118 N CB 0.163 38.647 38.487 -0.004 0.000 1.133 118 N HN 0.157 nan 8.380 nan 0.000 0.506 119 R N 2.181 122.691 120.500 0.018 0.000 2.236 119 R HA 0.185 4.525 4.340 -0.000 0.000 0.208 119 R C 0.963 177.236 176.300 -0.044 0.000 1.036 119 R CA 0.562 56.665 56.100 0.006 0.000 1.001 119 R CB -0.125 30.209 30.300 0.056 0.000 0.896 119 R HN 0.786 nan 8.270 nan 0.000 0.464 120 G N -0.121 108.648 108.800 -0.053 0.000 2.685 120 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.387 120 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.387 120 G C -0.814 174.013 174.900 -0.122 0.000 1.324 120 G CA -0.649 44.407 45.100 -0.074 0.000 0.878 120 G HN 0.346 nan 8.290 nan 0.000 0.527 121 A N 0.041 122.810 122.820 -0.085 0.000 2.388 121 A HA 0.693 5.013 4.320 -0.000 0.000 0.257 121 A C 0.475 178.003 177.584 -0.092 0.000 1.095 121 A CA 0.551 52.559 52.037 -0.048 0.000 0.791 121 A CB 0.463 19.466 19.000 0.004 0.000 1.029 121 A HN 0.788 nan 8.150 nan 0.000 0.489 122 K N 1.126 121.381 120.400 -0.242 0.000 2.507 122 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 122 K C -0.698 175.606 176.600 -0.493 0.000 0.943 122 K CA -0.459 55.504 56.287 -0.541 0.000 0.794 122 K CB 2.376 33.998 32.500 -1.464 0.000 1.188 122 K HN 0.801 nan 8.250 nan 0.000 0.428 123 A N 1.750 124.284 122.820 -0.476 0.000 2.327 123 A HA 0.628 4.948 4.320 -0.000 0.000 0.283 123 A C -0.221 177.235 177.584 -0.213 0.000 1.127 123 A CA -0.132 51.462 52.037 -0.739 0.000 0.810 123 A CB 1.232 19.919 19.000 -0.522 0.000 1.066 123 A HN 0.602 nan 8.150 nan 0.000 0.492 124 T N 0.379 114.793 114.554 -0.233 0.000 2.885 124 T HA 0.459 4.809 4.350 -0.000 0.000 0.322 124 T C -0.411 174.079 174.700 -0.349 0.000 1.387 124 T CA -0.575 61.447 62.100 -0.131 0.000 1.041 124 T CB 1.059 69.958 68.868 0.052 0.000 1.287 124 T HN 0.570 nan 8.240 nan 0.000 0.491 125 K N 1.508 121.722 120.400 -0.310 0.000 2.478 125 K HA 0.248 4.568 4.320 -0.000 0.000 0.205 125 K C -0.139 176.395 176.600 -0.110 0.000 1.033 125 K CA -0.230 55.856 56.287 -0.335 0.000 1.091 125 K CB 0.559 32.865 32.500 -0.323 0.000 0.844 125 K HN 0.458 nan 8.250 nan 0.000 0.507 126 D N 0.699 121.032 120.400 -0.112 0.000 2.398 126 D HA 0.090 4.730 4.640 -0.000 0.000 0.210 126 D C 0.123 176.364 176.300 -0.097 0.000 1.094 126 D CA 0.205 54.149 54.000 -0.093 0.000 0.839 126 D CB 0.898 41.629 40.800 -0.116 0.000 0.963 126 D HN 0.124 nan 8.370 nan 0.000 0.506 127 L N 1.301 122.472 121.223 -0.086 0.000 2.287 127 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 127 L C 1.664 178.537 176.870 0.004 0.000 1.022 127 L CA -0.587 54.207 54.840 -0.076 0.000 0.814 127 L CB 2.393 44.387 42.059 -0.108 0.000 1.217 127 L HN -0.243 nan 8.230 nan 0.000 0.420 128 R N 2.901 123.406 120.500 0.010 0.000 2.091 128 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 128 R C 1.923 178.248 176.300 0.041 0.000 1.136 128 R CA 1.943 58.059 56.100 0.027 0.000 0.959 128 R CB -0.284 30.036 30.300 0.034 0.000 0.856 128 R HN 0.621 nan 8.270 nan 0.000 0.437 129 F N 0.897 120.822 119.950 -0.042 0.000 2.065 129 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 129 F C 1.620 177.390 175.800 -0.049 0.000 1.112 129 F CA 1.820 59.792 58.000 -0.047 0.000 1.212 129 F CB -0.354 38.622 39.000 -0.041 0.000 0.975 129 F HN 0.038 nan 8.300 nan 0.000 0.476 130 L N -0.056 121.082 121.223 -0.141 0.000 2.156 130 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 130 L C 2.063 178.870 176.870 -0.104 0.000 1.095 130 L CA 1.014 55.766 54.840 -0.147 0.000 0.770 130 L CB -0.804 41.338 42.059 0.140 0.000 0.914 130 L HN 0.170 nan 8.230 nan 0.000 0.439 131 N N -0.753 117.933 118.700 -0.022 0.000 2.216 131 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 131 N C 1.870 177.287 175.510 -0.155 0.000 1.017 131 N CA 1.096 54.134 53.050 -0.021 0.000 0.861 131 N CB 0.041 38.562 38.487 0.058 0.000 0.986 131 N HN 0.087 nan 8.380 nan 0.000 0.428 132 S N -0.852 114.744 115.700 -0.173 0.000 2.502 132 S HA 0.134 4.603 4.470 -0.000 0.000 0.215 132 S C 0.386 174.845 174.600 -0.235 0.000 1.009 132 S CA -0.064 58.038 58.200 -0.163 0.000 0.908 132 S CB 0.458 63.602 63.200 -0.093 0.000 0.801 132 S HN 0.176 nan 8.310 nan 0.000 0.505 133 T N 2.834 117.159 114.554 -0.382 0.000 2.779 133 T HA 0.180 4.530 4.350 -0.000 0.000 0.296 133 T C 0.914 175.374 174.700 -0.401 0.000 0.938 133 T CA -0.030 61.778 62.100 -0.487 0.000 1.119 133 T CB 1.091 69.445 68.868 -0.857 0.000 0.891 133 T HN -0.003 nan 8.240 nan 0.000 0.526 134 K N 2.430 122.636 120.400 -0.324 0.000 2.097 134 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 134 K C 1.560 178.046 176.600 -0.190 0.000 1.050 134 K CA 0.638 56.790 56.287 -0.225 0.000 0.938 134 K CB -0.349 32.057 32.500 -0.157 0.000 0.718 134 K HN 0.703 nan 8.250 nan 0.000 0.442 135 G N -0.693 107.987 108.800 -0.200 0.000 2.525 135 G HA2 0.166 4.125 3.960 -0.000 0.000 0.287 135 G HA3 0.166 4.125 3.960 -0.000 0.000 0.287 135 G C -0.651 174.266 174.900 0.027 0.000 1.350 135 G CA -0.621 44.485 45.100 0.010 0.000 1.039 135 G HN 0.064 nan 8.290 nan 0.000 0.513 136 T N 0.504 115.133 114.554 0.125 0.000 2.902 136 T HA 0.468 4.818 4.350 -0.000 0.000 0.301 136 T C 0.323 175.132 174.700 0.182 0.000 1.012 136 T CA 0.756 62.925 62.100 0.115 0.000 1.151 136 T CB 0.773 69.707 68.868 0.110 0.000 0.946 136 T HN 0.898 nan 8.240 nan 0.000 0.542 137 A N 2.826 125.724 122.820 0.130 0.000 2.449 137 A HA 0.813 5.133 4.320 -0.000 0.000 0.302 137 A C -0.463 177.281 177.584 0.267 0.000 1.048 137 A CA -0.836 51.299 52.037 0.163 0.000 0.708 137 A CB 1.507 20.401 19.000 -0.177 0.000 1.274 137 A HN 0.952 nan 8.150 nan 0.000 0.410 138 V N -0.310 119.824 119.914 0.368 0.000 3.007 138 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 138 V C -0.916 175.426 176.094 0.412 0.000 1.120 138 V CA -0.825 61.693 62.300 0.364 0.000 0.980 138 V CB 1.684 33.664 31.823 0.261 0.000 1.033 138 V HN 1.138 nan 8.190 nan 0.000 0.429 139 L N 3.599 125.038 121.223 0.361 0.000 2.342 139 L HA 0.627 4.967 4.340 -0.000 0.000 0.276 139 L C -1.396 175.622 176.870 0.246 0.000 0.997 139 L CA -0.666 54.328 54.840 0.257 0.000 0.838 139 L CB 1.390 43.572 42.059 0.206 0.000 1.224 139 L HN 0.673 nan 8.230 nan 0.000 0.416 140 L N 4.831 126.166 121.223 0.187 0.000 2.331 140 L HA 0.355 4.694 4.340 -0.000 0.000 0.278 140 L C 0.239 177.210 176.870 0.169 0.000 1.106 140 L CA 0.167 55.104 54.840 0.162 0.000 0.824 140 L CB 0.798 42.929 42.059 0.119 0.000 1.142 140 L HN 0.531 nan 8.230 nan 0.000 0.443 141 E N 3.463 123.755 120.200 0.153 0.000 2.173 141 E HA 0.165 4.514 4.350 -0.000 0.000 0.249 141 E C 0.944 177.569 176.600 0.043 0.000 0.923 141 E CA -0.239 56.217 56.400 0.095 0.000 0.754 141 E CB 1.522 31.274 29.700 0.085 0.000 1.177 141 E HN 0.356 nan 8.360 nan 0.000 0.430 142 V N 1.147 121.091 119.914 0.049 0.000 2.287 142 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 142 V C 1.235 177.353 176.094 0.041 0.000 1.053 142 V CA 1.825 64.153 62.300 0.048 0.000 1.027 142 V CB -0.535 31.323 31.823 0.058 0.000 0.646 142 V HN 0.856 nan 8.190 nan 0.000 0.447 143 C N -4.075 115.237 119.300 0.020 0.000 3.211 143 C HA 0.551 5.011 4.460 -0.000 0.000 0.350 143 C C -0.846 174.156 174.990 0.020 0.000 1.413 143 C CA -1.849 57.217 59.018 0.079 0.000 1.203 143 C CB 0.342 28.134 27.740 0.086 0.000 1.506 143 C HN 0.142 nan 8.230 nan 0.000 0.448 144 F N 1.097 121.060 119.950 0.021 0.000 2.375 144 F HA 0.472 4.999 4.527 -0.000 0.000 0.333 144 F C 1.625 177.428 175.800 0.005 0.000 1.104 144 F CA 0.242 58.256 58.000 0.023 0.000 1.149 144 F CB 1.808 40.819 39.000 0.018 0.000 1.190 144 F HN 0.701 nan 8.300 nan 0.000 0.533 145 V N -1.378 118.618 119.914 0.137 0.000 3.306 145 V HA -0.013 4.106 4.120 -0.000 0.000 0.264 145 V C 0.320 176.468 176.094 0.090 0.000 1.149 145 V CA 1.065 63.413 62.300 0.079 0.000 1.143 145 V CB -0.652 31.194 31.823 0.038 0.000 0.767 145 V HN 0.810 nan 8.190 nan 0.000 0.476 146 D N -0.012 120.475 120.400 0.145 0.000 2.696 146 D HA 0.332 4.971 4.640 -0.000 0.000 0.269 146 D C 0.259 176.600 176.300 0.068 0.000 1.319 146 D CA -0.221 53.839 54.000 0.099 0.000 0.826 146 D CB 0.247 41.110 40.800 0.105 0.000 1.086 146 D HN 0.449 nan 8.370 nan 0.000 0.481 147 R N 0.258 120.795 120.500 0.062 0.000 2.533 147 R HA 0.390 4.730 4.340 -0.000 0.000 0.288 147 R C 0.390 176.693 176.300 0.004 0.000 1.039 147 R CA -0.573 55.533 56.100 0.009 0.000 0.909 147 R CB 1.162 31.444 30.300 -0.028 0.000 1.195 147 R HN -0.194 nan 8.270 nan 0.000 0.438 148 K N 1.654 122.049 120.400 -0.009 0.000 2.097 148 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 148 K C 0.665 177.254 176.600 -0.019 0.000 1.050 148 K CA 1.808 58.089 56.287 -0.010 0.000 0.938 148 K CB 0.249 32.745 32.500 -0.007 0.000 0.718 148 K HN 0.555 nan 8.250 nan 0.000 0.442 149 E N 0.969 121.156 120.200 -0.022 0.000 2.070 149 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 149 E C 1.503 178.088 176.600 -0.024 0.000 1.004 149 E CA 1.883 58.269 56.400 -0.023 0.000 0.805 149 E CB -0.144 29.540 29.700 -0.027 0.000 0.744 149 E HN 0.277 nan 8.360 nan 0.000 0.451 150 D N -0.113 120.281 120.400 -0.011 0.000 2.144 150 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 150 D C 1.772 178.031 176.300 -0.069 0.000 0.978 150 D CA 1.421 55.419 54.000 -0.003 0.000 0.833 150 D CB -0.331 40.513 40.800 0.073 0.000 0.961 150 D HN 0.235 nan 8.370 nan 0.000 0.470 151 A N 0.778 123.546 122.820 -0.086 0.000 1.877 151 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 151 A C 2.036 179.492 177.584 -0.214 0.000 1.186 151 A CA 1.964 53.880 52.037 -0.202 0.000 0.620 151 A CB -0.993 17.939 19.000 -0.114 0.000 0.822 151 A HN 0.255 nan 8.150 nan 0.000 0.443 152 N N 0.048 118.699 118.700 -0.082 0.000 2.094 152 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 152 N C 1.723 177.203 175.510 -0.050 0.000 1.023 152 N CA 2.118 55.148 53.050 -0.034 0.000 0.857 152 N CB -0.315 38.163 38.487 -0.016 0.000 1.013 152 N HN 0.388 nan 8.380 nan 0.000 0.426 153 A N 0.494 123.272 122.820 -0.071 0.000 1.873 153 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 153 A C 2.333 179.850 177.584 -0.111 0.000 1.186 153 A CA 1.230 53.225 52.037 -0.070 0.000 0.616 153 A CB -0.824 18.145 19.000 -0.051 0.000 0.823 153 A HN 0.487 nan 8.150 nan 0.000 0.442 154 I N -1.161 119.308 120.570 -0.168 0.000 2.830 154 I HA -0.173 3.997 4.170 -0.000 0.000 0.263 154 I C 1.609 177.585 176.117 -0.235 0.000 1.230 154 I CA 0.956 62.118 61.300 -0.229 0.000 1.480 154 I CB -0.113 37.774 38.000 -0.189 0.000 1.095 154 I HN 0.486 nan 8.210 nan 0.000 0.455 155 H N 0.164 119.144 119.070 -0.151 0.000 2.529 155 H HA 0.168 4.724 4.556 -0.000 0.000 0.277 155 H C 0.254 175.516 175.328 -0.109 0.000 1.004 155 H CA -0.486 55.489 56.048 -0.120 0.000 1.167 155 H CB 0.269 30.012 29.762 -0.031 0.000 1.445 155 H HN 0.167 nan 8.280 nan 0.000 0.554 156 K N 1.393 121.783 120.400 -0.016 0.000 2.319 156 K HA 0.038 4.358 4.320 -0.000 0.000 0.265 156 K C 0.509 177.077 176.600 -0.053 0.000 1.000 156 K CA -0.160 56.108 56.287 -0.031 0.000 0.943 156 K CB 1.116 33.589 32.500 -0.044 0.000 0.950 156 K HN 0.012 nan 8.250 nan 0.000 0.485 157 S N 0.486 116.168 115.700 -0.029 0.000 2.537 157 S HA 0.193 4.663 4.470 -0.000 0.000 0.286 157 S C 1.115 175.698 174.600 -0.029 0.000 1.299 157 S CA 0.872 59.059 58.200 -0.022 0.000 1.067 157 S CB -0.287 62.906 63.200 -0.012 0.000 0.864 157 S HN 0.818 nan 8.310 nan 0.000 0.494 158 G N 4.473 113.264 108.800 -0.015 0.000 2.155 158 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 158 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 158 G C 0.606 175.485 174.900 -0.035 0.000 0.983 158 G CA 0.735 45.833 45.100 -0.003 0.000 0.676 158 G HN 0.745 nan 8.290 nan 0.000 0.528 159 M N -0.534 118.991 119.600 -0.125 0.000 2.175 159 M HA 0.168 4.647 4.480 -0.000 0.000 0.264 159 M C 2.160 178.365 176.300 -0.158 0.000 1.063 159 M CA 1.869 57.062 55.300 -0.178 0.000 1.119 159 M CB -0.476 31.961 32.600 -0.271 0.000 1.377 159 M HN 0.325 nan 8.290 nan 0.000 0.415 160 Y N 0.217 120.533 120.300 0.027 0.000 2.224 160 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 160 Y C 2.253 178.158 175.900 0.007 0.000 1.146 160 Y CA 1.470 59.581 58.100 0.019 0.000 1.182 160 Y CB -1.169 37.304 38.460 0.022 0.000 0.983 160 Y HN 0.256 nan 8.280 nan 0.000 0.524 161 D N 0.250 120.736 120.400 0.144 0.000 2.104 161 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 161 D C 1.939 178.262 176.300 0.039 0.000 0.994 161 D CA 1.421 55.465 54.000 0.073 0.000 0.830 161 D CB -0.210 40.622 40.800 0.053 0.000 0.959 161 D HN 0.307 nan 8.370 nan 0.000 0.452 162 K N -0.033 120.380 120.400 0.021 0.000 2.147 162 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 162 K C 2.254 178.858 176.600 0.007 0.000 1.049 162 K CA 0.499 56.788 56.287 0.004 0.000 0.936 162 K CB -0.043 32.450 32.500 -0.013 0.000 0.722 162 K HN 0.169 nan 8.250 nan 0.000 0.446 163 L N -0.205 121.031 121.223 0.022 0.000 2.109 163 L HA -0.062 4.277 4.340 -0.000 0.000 0.207 163 L C 2.497 179.384 176.870 0.029 0.000 1.086 163 L CA 1.030 55.888 54.840 0.030 0.000 0.760 163 L CB -0.606 41.488 42.059 0.059 0.000 0.910 163 L HN 0.320 nan 8.230 nan 0.000 0.437 164 G N 0.361 109.184 108.800 0.038 0.000 2.422 164 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 164 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 164 G C 1.577 176.470 174.900 -0.012 0.000 1.146 164 G CA 0.644 45.753 45.100 0.015 0.000 0.769 164 G HN 0.261 nan 8.290 nan 0.000 0.547 165 I N 1.303 121.867 120.570 -0.010 0.000 2.179 165 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 165 I C 3.327 179.429 176.117 -0.024 0.000 1.088 165 I CA 0.984 62.271 61.300 -0.022 0.000 1.357 165 I CB -0.292 37.697 38.000 -0.018 0.000 1.051 165 I HN 0.248 nan 8.210 nan 0.000 0.409 166 A N 1.129 123.939 122.820 -0.016 0.000 1.883 166 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 166 A C 2.281 179.849 177.584 -0.027 0.000 1.186 166 A CA 1.744 53.771 52.037 -0.017 0.000 0.624 166 A CB -0.901 18.095 19.000 -0.008 0.000 0.822 166 A HN 0.409 nan 8.150 nan 0.000 0.444 167 I N -0.487 120.065 120.570 -0.030 0.000 2.252 167 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 167 I C 2.950 179.008 176.117 -0.099 0.000 1.102 167 I CA 0.969 62.240 61.300 -0.050 0.000 1.385 167 I CB -0.333 37.645 38.000 -0.037 0.000 1.064 167 I HN 0.354 nan 8.210 nan 0.000 0.414 168 A N 0.570 123.332 122.820 -0.097 0.000 1.898 168 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 168 A C 2.211 179.736 177.584 -0.100 0.000 1.181 168 A CA 1.615 53.573 52.037 -0.131 0.000 0.620 168 A CB -0.541 18.414 19.000 -0.075 0.000 0.819 168 A HN 0.435 nan 8.150 nan 0.000 0.442 169 E N -0.687 119.479 120.200 -0.057 0.000 2.106 169 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 169 E C 2.108 178.684 176.600 -0.040 0.000 0.984 169 E CA 0.662 57.040 56.400 -0.037 0.000 0.806 169 E CB -0.333 29.352 29.700 -0.025 0.000 0.750 169 E HN 0.608 nan 8.360 nan 0.000 0.458 170 G N 1.193 109.965 108.800 -0.047 0.000 2.422 170 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 170 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 170 G C 1.571 176.443 174.900 -0.047 0.000 1.146 170 G CA 0.381 45.457 45.100 -0.040 0.000 0.769 170 G HN 0.075 nan 8.290 nan 0.000 0.547 171 L N 0.745 121.912 121.223 -0.092 0.000 2.072 171 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 171 L C 3.186 180.029 176.870 -0.045 0.000 1.079 171 L CA 1.746 56.522 54.840 -0.107 0.000 0.752 171 L CB -0.307 41.550 42.059 -0.336 0.000 0.906 171 L HN 0.436 nan 8.230 nan 0.000 0.436 172 T N -4.753 109.763 114.554 -0.064 0.000 3.037 172 T HA 0.198 4.547 4.350 -0.000 0.000 0.252 172 T C 1.485 176.201 174.700 0.026 0.000 1.073 172 T CA 0.475 62.575 62.100 -0.000 0.000 1.091 172 T CB 0.556 69.428 68.868 0.008 0.000 0.935 172 T HN 0.397 nan 8.240 nan 0.000 0.488 173 G N 1.455 110.259 108.800 0.005 0.000 2.153 173 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 173 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 173 G C -0.123 174.784 174.900 0.013 0.000 0.994 173 G CA 0.547 45.651 45.100 0.007 0.000 0.698 173 G HN 0.902 nan 8.290 nan 0.000 0.521 174 K N 0.391 120.802 120.400 0.019 0.000 2.397 174 K HA 0.576 4.896 4.320 -0.000 0.000 0.253 174 K C 0.103 176.707 176.600 0.006 0.000 0.932 174 K CA -0.506 55.792 56.287 0.020 0.000 0.795 174 K CB 1.170 33.697 32.500 0.046 0.000 1.159 174 K HN -0.008 nan 8.250 nan 0.000 0.424 175 T N 2.917 117.467 114.554 -0.007 0.000 2.888 175 T HA 0.080 4.430 4.350 -0.000 0.000 0.301 175 T C 0.163 174.845 174.700 -0.029 0.000 1.001 175 T CA -0.406 61.683 62.100 -0.017 0.000 1.147 175 T CB 0.382 69.238 68.868 -0.019 0.000 0.931 175 T HN 0.455 nan 8.240 nan 0.000 0.541 176 V N 1.840 121.733 119.914 -0.035 0.000 2.775 176 V HA 0.584 4.704 4.120 -0.000 0.000 0.299 176 V C 1.237 177.273 176.094 -0.096 0.000 1.062 176 V CA -0.053 62.214 62.300 -0.054 0.000 1.063 176 V CB 0.340 32.133 31.823 -0.050 0.000 0.994 176 V HN 0.941 nan 8.190 nan 0.000 0.483 177 A N 3.325 126.053 122.820 -0.152 0.000 1.929 177 A HA 0.414 4.734 4.320 -0.000 0.000 0.216 177 A C 1.755 179.149 177.584 -0.318 0.000 1.176 177 A CA 1.108 53.002 52.037 -0.239 0.000 0.628 177 A CB -0.615 18.083 19.000 -0.503 0.000 0.816 177 A HN 1.833 nan 8.150 nan 0.000 0.444 178 A N 0.340 122.957 122.820 -0.338 0.000 3.078 178 A HA 0.478 4.798 4.320 -0.000 0.000 0.279 178 A C 0.121 177.451 177.584 -0.424 0.000 1.594 178 A CA -0.254 51.261 52.037 -0.869 0.000 1.301 178 A CB -0.581 18.131 19.000 -0.480 0.000 1.162 178 A HN 0.342 nan 8.150 nan 0.000 0.585 179 K N 0.455 120.732 120.400 -0.205 0.000 2.235 179 K HA 0.213 4.533 4.320 -0.000 0.000 0.266 179 K C 0.782 177.507 176.600 0.208 0.000 0.980 179 K CA -0.523 55.783 56.287 0.033 0.000 0.849 179 K CB 1.088 33.595 32.500 0.013 0.000 1.098 179 K HN 0.481 nan 8.250 nan 0.000 0.445 180 N N 3.084 121.875 118.700 0.152 0.000 2.149 180 N HA -0.089 4.650 4.740 -0.000 0.000 0.188 180 N C -1.280 174.246 175.510 0.026 0.000 1.019 180 N CA 1.387 54.509 53.050 0.120 0.000 0.857 180 N CB -0.329 38.188 38.487 0.050 0.000 0.997 180 N HN 0.459 nan 8.380 nan 0.000 0.426 181 P HA -0.060 nan 4.420 nan 0.000 0.218 181 P C 0.116 177.388 177.300 -0.047 0.000 1.146 181 P CA 1.149 64.235 63.100 -0.023 0.000 0.813 181 P CB 0.049 31.750 31.700 0.001 0.000 0.778 182 N N -1.655 117.065 118.700 0.034 0.000 2.230 182 N HA 0.050 4.790 4.740 -0.000 0.000 0.202 182 N C 0.468 175.969 175.510 -0.014 0.000 1.119 182 N CA -0.002 53.094 53.050 0.077 0.000 0.851 182 N CB -0.017 38.593 38.487 0.205 0.000 0.990 182 N HN 0.123 nan 8.380 nan 0.000 0.497 183 R N 0.847 121.209 120.500 -0.229 0.000 2.441 183 R HA 0.197 4.537 4.340 -0.000 0.000 0.284 183 R C -0.692 175.082 176.300 -0.877 0.000 1.070 183 R CA -0.037 55.724 56.100 -0.565 0.000 1.047 183 R CB 0.464 30.456 30.300 -0.514 0.000 1.016 183 R HN 0.174 nan 8.270 nan 0.000 0.477 184 H N 0.585 119.165 119.070 -0.816 0.000 2.895 184 H HA 0.329 4.885 4.556 -0.000 0.000 0.373 184 H C -0.954 173.691 175.328 -1.138 0.000 1.174 184 H CA -0.816 54.655 56.048 -0.962 0.000 1.144 184 H CB 2.468 31.473 29.762 -1.263 0.000 1.793 184 H HN 0.508 nan 8.280 nan 0.000 0.551 185 S N 0.321 115.643 115.700 -0.629 0.000 2.521 185 S HA 0.742 5.212 4.470 -0.000 0.000 0.295 185 S C 0.211 174.709 174.600 -0.170 0.000 1.098 185 S CA -0.323 57.639 58.200 -0.398 0.000 0.999 185 S CB 2.361 65.432 63.200 -0.214 0.000 1.034 185 S HN 0.944 nan 8.310 nan 0.000 0.483 186 G N 0.918 109.783 108.800 0.109 0.000 2.562 186 G HA2 0.761 4.721 3.960 -0.000 0.000 0.190 186 G HA3 0.761 4.721 3.960 -0.000 0.000 0.190 186 G C -1.819 173.239 174.900 0.264 0.000 1.196 186 G CA 0.097 45.367 45.100 0.283 0.000 0.986 186 G HN 1.094 nan 8.290 nan 0.000 0.512 187 A N -1.258 121.699 122.820 0.228 0.000 2.587 187 A HA 0.735 5.055 4.320 -0.000 0.000 0.293 187 A C -0.768 176.837 177.584 0.035 0.000 1.087 187 A CA -0.402 51.693 52.037 0.096 0.000 0.692 187 A CB 1.352 20.392 19.000 0.065 0.000 1.291 187 A HN 1.511 nan 8.150 nan 0.000 0.407 188 V N 1.930 121.832 119.914 -0.020 0.000 2.585 188 V HA 0.286 4.406 4.120 -0.000 0.000 0.296 188 V C 1.067 177.174 176.094 0.021 0.000 1.035 188 V CA 0.309 62.589 62.300 -0.033 0.000 1.084 188 V CB 0.634 32.426 31.823 -0.051 0.000 0.953 188 V HN 1.092 nan 8.190 nan 0.000 0.483 189 V N 2.627 122.576 119.914 0.060 0.000 3.441 189 V HA 0.347 4.467 4.120 -0.000 0.000 0.300 189 V C 0.793 176.935 176.094 0.079 0.000 1.091 189 V CA -0.006 62.351 62.300 0.095 0.000 1.099 189 V CB 1.023 32.943 31.823 0.162 0.000 1.138 189 V HN 0.924 nan 8.190 nan 0.000 0.471 190 D N -0.593 119.854 120.400 0.078 0.000 2.501 190 D HA 0.259 4.898 4.640 -0.000 0.000 0.226 190 D C 0.192 176.534 176.300 0.069 0.000 1.198 190 D CA -0.152 53.884 54.000 0.060 0.000 0.830 190 D CB 0.212 41.043 40.800 0.052 0.000 1.014 190 D HN 0.498 nan 8.370 nan 0.000 0.496 191 S N -0.525 115.235 115.700 0.099 0.000 2.599 191 S HA 0.727 5.197 4.470 -0.000 0.000 0.287 191 S C -0.455 174.232 174.600 0.146 0.000 1.105 191 S CA -0.732 57.532 58.200 0.106 0.000 0.899 191 S CB 2.362 65.615 63.200 0.089 0.000 1.100 191 S HN 0.262 nan 8.310 nan 0.000 0.482 192 V N -0.434 119.552 119.914 0.119 0.000 2.914 192 V HA 0.840 4.960 4.120 -0.000 0.000 0.314 192 V C -2.965 173.246 176.094 0.196 0.000 1.084 192 V CA -2.849 59.528 62.300 0.129 0.000 0.963 192 V CB 1.786 33.433 31.823 -0.292 0.000 1.025 192 V HN 0.685 nan 8.190 nan 0.000 0.432 193 P HA 0.418 nan 4.420 nan 0.000 0.288 193 P C -0.936 176.531 177.300 0.278 0.000 1.267 193 P CA -0.516 62.631 63.100 0.078 0.000 0.815 193 P CB 1.585 33.154 31.700 -0.219 0.000 0.989 194 M N 4.160 123.914 119.600 0.258 0.000 2.084 194 M HA 0.297 4.777 4.480 -0.000 0.000 0.351 194 M C -1.188 175.190 176.300 0.130 0.000 1.240 194 M CA -0.219 55.235 55.300 0.257 0.000 1.083 194 M CB -0.582 32.210 32.600 0.321 0.000 1.593 194 M HN 0.210 nan 8.290 nan 0.000 0.463 195 L N 3.134 124.445 121.223 0.146 0.000 2.334 195 L HA 0.535 4.875 4.340 -0.000 0.000 0.270 195 L C 1.163 178.076 176.870 0.071 0.000 1.018 195 L CA -0.534 54.346 54.840 0.067 0.000 0.811 195 L CB 1.867 43.947 42.059 0.034 0.000 1.271 195 L HN 0.898 nan 8.230 nan 0.000 0.443 196 S N -0.352 115.366 115.700 0.030 0.000 2.461 196 S HA 0.081 4.551 4.470 -0.000 0.000 0.228 196 S C 0.517 175.170 174.600 0.088 0.000 1.005 196 S CA 0.419 58.639 58.200 0.034 0.000 0.942 196 S CB -0.016 63.186 63.200 0.004 0.000 0.776 196 S HN 0.594 nan 8.310 nan 0.000 0.514 197 K N -0.263 120.130 120.400 -0.010 0.000 2.466 197 K HA 0.463 4.783 4.320 -0.000 0.000 0.260 197 K C -1.094 175.168 176.600 -0.564 0.000 1.011 197 K CA -0.693 55.461 56.287 -0.222 0.000 0.871 197 K CB 1.414 33.792 32.500 -0.202 0.000 1.404 197 K HN 0.023 nan 8.250 nan 0.000 0.450 198 M N 2.334 121.323 119.600 -1.017 0.000 3.596 198 M HA 0.102 4.582 4.480 -0.000 0.000 0.219 198 M C -0.786 175.037 176.300 -0.796 0.000 1.471 198 M CA 0.391 54.757 55.300 -1.558 0.000 1.644 198 M CB -0.408 31.112 32.600 -1.800 0.000 1.083 198 M HN 0.316 nan 8.290 nan 0.000 0.579 199 D N -0.339 119.759 120.400 -0.504 0.000 2.738 199 D HA 0.132 4.772 4.640 -0.000 0.000 0.218 199 D C -0.089 176.158 176.300 -0.089 0.000 1.345 199 D CA -0.477 53.414 54.000 -0.182 0.000 0.943 199 D CB 0.722 41.424 40.800 -0.162 0.000 1.514 199 D HN 0.152 nan 8.370 nan 0.000 0.585 200 F N 1.974 121.987 119.950 0.105 0.000 2.451 200 F HA 0.040 4.568 4.527 0.000 0.000 0.299 200 F C 2.069 177.934 175.800 0.109 0.000 1.101 200 F CA 0.800 58.912 58.000 0.185 0.000 1.436 200 F CB 0.154 39.260 39.000 0.177 0.000 1.074 200 F HN 0.221 nan 8.300 nan 0.000 0.553 201 K N 0.196 120.675 120.400 0.132 0.000 2.505 201 K HA 0.063 4.383 4.320 -0.000 0.000 0.192 201 K C 0.969 177.619 176.600 0.082 0.000 1.025 201 K CA 0.224 56.561 56.287 0.084 0.000 1.086 201 K CB -0.135 32.368 32.500 0.005 0.000 0.840 201 K HN 0.221 nan 8.250 nan 0.000 0.514 202 S N -0.444 115.302 115.700 0.077 0.000 2.646 202 S HA 0.273 4.743 4.470 -0.000 0.000 0.273 202 S C 0.342 174.989 174.600 0.079 0.000 1.168 202 S CA -0.876 57.349 58.200 0.040 0.000 1.013 202 S CB 1.214 64.402 63.200 -0.020 0.000 1.098 202 S HN -0.087 nan 8.310 nan 0.000 0.544 203 S N 2.862 118.583 115.700 0.035 0.000 2.537 203 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 203 S C -2.600 171.984 174.600 -0.026 0.000 1.272 203 S CA -0.996 57.218 58.200 0.024 0.000 1.050 203 S CB 0.566 63.772 63.200 0.010 0.000 0.961 203 S HN 0.517 nan 8.310 nan 0.000 0.496 204 P HA 0.223 nan 4.420 nan 0.000 0.281 204 P C 0.506 177.749 177.300 -0.095 0.000 1.286 204 P CA -0.413 62.576 63.100 -0.185 0.000 0.772 204 P CB 0.345 31.780 31.700 -0.441 0.000 0.862 205 I N 1.961 122.502 120.570 -0.047 0.000 2.439 205 I HA -0.008 4.162 4.170 -0.000 0.000 0.251 205 I C 1.090 177.180 176.117 -0.046 0.000 1.139 205 I CA 1.527 62.811 61.300 -0.028 0.000 1.438 205 I CB -0.825 37.174 38.000 -0.002 0.000 1.085 205 I HN 0.432 nan 8.210 nan 0.000 0.427 206 K N 0.056 120.424 120.400 -0.054 0.000 2.562 206 K HA 0.396 4.716 4.320 -0.000 0.000 0.267 206 K C -1.339 175.179 176.600 -0.137 0.000 0.938 206 K CA -0.611 55.601 56.287 -0.124 0.000 0.840 206 K CB 2.024 34.432 32.500 -0.153 0.000 1.390 206 K HN -0.232 nan 8.250 nan 0.000 0.428 207 M N 3.264 122.736 119.600 -0.213 0.000 2.336 207 M HA 0.338 4.818 4.480 -0.000 0.000 0.342 207 M C -1.259 174.899 176.300 -0.236 0.000 1.128 207 M CA -0.500 54.721 55.300 -0.132 0.000 1.016 207 M CB 0.999 33.542 32.600 -0.094 0.000 1.665 207 M HN 0.518 nan 8.290 nan 0.000 0.445 208 Y N 1.145 121.464 120.300 0.033 0.000 2.328 208 Y HA 0.381 4.931 4.550 -0.000 0.000 0.337 208 Y C 0.414 176.339 175.900 0.043 0.000 0.966 208 Y CA -0.542 57.585 58.100 0.045 0.000 1.136 208 Y CB 1.572 40.075 38.460 0.071 0.000 1.170 208 Y HN 0.551 nan 8.280 nan 0.000 0.470 209 K N 2.366 122.857 120.400 0.153 0.000 2.295 209 K HA 0.596 4.916 4.320 -0.000 0.000 0.270 209 K C 0.049 176.719 176.600 0.117 0.000 1.011 209 K CA -0.420 55.931 56.287 0.107 0.000 0.953 209 K CB 0.571 33.112 32.500 0.068 0.000 0.956 209 K HN 0.831 nan 8.250 nan 0.000 0.477 210 A N 2.271 125.143 122.820 0.087 0.000 2.587 210 A HA 0.270 4.590 4.320 -0.000 0.000 0.235 210 A C 1.215 178.843 177.584 0.074 0.000 1.044 210 A CA 0.978 53.061 52.037 0.077 0.000 0.754 210 A CB -0.880 18.155 19.000 0.059 0.000 0.968 210 A HN 1.133 nan 8.150 nan 0.000 0.509 211 G N 1.173 110.016 108.800 0.072 0.000 2.234 211 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 211 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 211 G C 0.647 175.586 174.900 0.066 0.000 0.987 211 G CA 1.033 46.169 45.100 0.059 0.000 0.625 211 G HN 2.257 nan 8.290 nan 0.000 0.532 212 S N -0.346 115.411 115.700 0.094 0.000 2.592 212 S HA 0.690 5.160 4.470 -0.000 0.000 0.271 212 S C 0.245 174.892 174.600 0.079 0.000 1.326 212 S CA 0.619 58.886 58.200 0.112 0.000 1.024 212 S CB 2.036 65.348 63.200 0.188 0.000 0.921 212 S HN 1.274 nan 8.310 nan 0.000 0.527 213 S N 1.404 117.141 115.700 0.062 0.000 2.565 213 S HA 0.791 5.261 4.470 -0.000 0.000 0.290 213 S C -0.567 174.027 174.600 -0.011 0.000 1.150 213 S CA -0.916 57.289 58.200 0.009 0.000 1.058 213 S CB -0.186 63.018 63.200 0.006 0.000 1.032 213 S HN 0.962 nan 8.310 nan 0.000 0.510 214 L N 1.466 122.630 121.223 -0.097 0.000 2.600 214 L HA 0.706 5.046 4.340 -0.000 0.000 0.257 214 L C -1.871 174.900 176.870 -0.165 0.000 1.048 214 L CA -1.263 53.496 54.840 -0.135 0.000 0.869 214 L CB 1.459 43.315 42.059 -0.338 0.000 1.482 214 L HN 0.477 nan 8.230 nan 0.000 0.408 215 L N 2.520 123.652 121.223 -0.152 0.000 2.307 215 L HA 0.881 5.221 4.340 -0.000 0.000 0.284 215 L C -0.228 176.491 176.870 -0.251 0.000 1.023 215 L CA -0.907 53.811 54.840 -0.203 0.000 0.810 215 L CB 1.823 43.783 42.059 -0.165 0.000 1.231 215 L HN 0.658 nan 8.230 nan 0.000 0.423 216 V N -0.187 119.513 119.914 -0.357 0.000 3.182 216 V HA 0.602 4.722 4.120 -0.000 0.000 0.308 216 V C -1.534 174.301 176.094 -0.432 0.000 1.240 216 V CA -0.872 61.233 62.300 -0.324 0.000 1.063 216 V CB 2.148 33.772 31.823 -0.331 0.000 1.076 216 V HN 0.502 nan 8.190 nan 0.000 0.446 217 Y N -0.543 119.768 120.300 0.018 0.000 2.509 217 Y HA 0.610 5.160 4.550 0.000 0.000 0.341 217 Y C 0.555 176.600 175.900 0.241 0.000 1.038 217 Y CA -0.651 57.508 58.100 0.098 0.000 1.089 217 Y CB 1.479 40.017 38.460 0.130 0.000 1.241 217 Y HN 0.727 nan 8.280 nan 0.000 0.468 218 E N 0.546 121.002 120.200 0.426 0.000 2.415 218 E HA 0.009 4.359 4.350 -0.000 0.000 0.262 218 E C -0.472 176.380 176.600 0.421 0.000 1.038 218 E CA 0.551 57.209 56.400 0.430 0.000 0.921 218 E CB 0.640 30.503 29.700 0.272 0.000 0.950 218 E HN 0.706 nan 8.360 nan 0.000 0.438 219 H N 1.413 120.639 119.070 0.260 0.000 1.985 219 H HA 0.120 4.676 4.556 -0.000 0.000 0.159 219 H C -0.248 175.178 175.328 0.164 0.000 1.010 219 H CA 0.716 56.898 56.048 0.223 0.000 1.075 219 H CB 0.486 30.432 29.762 0.307 0.000 0.963 219 H HN 0.550 nan 8.280 nan 0.000 0.330 220 N N -0.822 117.926 118.700 0.080 0.000 3.387 220 N HA 0.132 4.872 4.740 -0.000 0.000 0.322 220 N C 0.431 175.929 175.510 -0.020 0.000 1.588 220 N CA -0.591 52.449 53.050 -0.018 0.000 0.778 220 N CB 0.724 39.197 38.487 -0.022 0.000 1.883 220 N HN 0.147 nan 8.380 nan 0.000 0.628 221 K N -1.387 118.972 120.400 -0.069 0.000 2.209 221 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 221 K C 0.292 176.521 176.600 -0.617 0.000 1.048 221 K CA 1.525 57.602 56.287 -0.349 0.000 0.940 221 K CB -0.165 32.074 32.500 -0.436 0.000 0.729 221 K HN 0.550 nan 8.250 nan 0.000 0.451 222 Y N -2.570 117.643 120.300 -0.145 0.000 2.430 222 Y HA 0.180 4.730 4.550 -0.000 0.000 0.248 222 Y C -0.341 175.138 175.900 -0.700 0.000 1.108 222 Y CA -0.653 57.167 58.100 -0.468 0.000 1.264 222 Y CB 0.651 38.907 38.460 -0.340 0.000 1.172 222 Y HN -0.017 nan 8.280 nan 0.000 0.520 223 W N -1.064 120.224 121.300 -0.019 0.000 2.915 223 W HA 0.530 5.190 4.660 0.001 0.000 0.337 223 W C -1.242 175.309 176.519 0.053 0.000 1.102 223 W CA -1.228 56.165 57.345 0.080 0.000 1.224 223 W CB 0.760 30.387 29.460 0.278 0.000 1.416 223 W HN -0.320 nan 8.180 nan 0.000 0.503 224 Y N 2.142 122.696 120.300 0.424 0.000 2.403 224 Y HA 0.482 5.032 4.550 -0.000 0.000 0.323 224 Y C 0.569 176.662 175.900 0.321 0.000 1.226 224 Y CA -1.407 56.882 58.100 0.315 0.000 1.235 224 Y CB 1.286 39.851 38.460 0.175 0.000 1.248 224 Y HN 0.264 nan 8.280 nan 0.000 0.489 225 K N 0.830 121.452 120.400 0.371 0.000 2.340 225 K HA 1.004 5.324 4.320 -0.000 0.000 0.244 225 K C -1.600 175.008 176.600 0.014 0.000 0.973 225 K CA -1.124 55.164 56.287 0.001 0.000 0.828 225 K CB 2.572 34.938 32.500 -0.223 0.000 1.226 225 K HN 0.668 nan 8.250 nan 0.000 0.437 226 A N 1.167 123.865 122.820 -0.203 0.000 2.610 226 A HA 0.543 4.863 4.320 -0.000 0.000 0.291 226 A C -2.091 175.300 177.584 -0.321 0.000 1.086 226 A CA -0.896 51.097 52.037 -0.074 0.000 0.677 226 A CB 0.919 19.916 19.000 -0.005 0.000 1.278 226 A HN 0.634 nan 8.150 nan 0.000 0.414 227 Y N 0.310 120.634 120.300 0.039 0.000 2.328 227 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 227 Y C 0.108 176.019 175.900 0.018 0.000 1.008 227 Y CA -0.207 57.895 58.100 0.005 0.000 1.129 227 Y CB 1.503 39.977 38.460 0.023 0.000 1.185 227 Y HN 0.433 nan 8.280 nan 0.000 0.476 228 I N 4.197 124.829 120.570 0.104 0.000 2.418 228 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 228 I C -0.606 175.559 176.117 0.079 0.000 1.008 228 I CA -0.869 60.484 61.300 0.087 0.000 1.104 228 I CB 1.313 39.347 38.000 0.057 0.000 1.264 228 I HN 0.739 nan 8.210 nan 0.000 0.438 229 N N 5.265 124.010 118.700 0.076 0.000 2.725 229 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 229 N C -0.273 175.280 175.510 0.072 0.000 1.031 229 N CA 1.140 54.224 53.050 0.057 0.000 0.720 229 N CB -0.950 37.559 38.487 0.036 0.000 0.930 229 N HN 0.785 nan 8.380 nan 0.000 0.543 230 D N -2.565 117.900 120.400 0.108 0.000 3.039 230 D HA -0.207 4.432 4.640 -0.000 0.000 0.222 230 D C 0.024 176.438 176.300 0.190 0.000 1.179 230 D CA 1.317 55.391 54.000 0.124 0.000 0.880 230 D CB -0.873 39.953 40.800 0.042 0.000 1.115 230 D HN 0.623 nan 8.370 nan 0.000 0.416 231 K N -0.143 120.354 120.400 0.161 0.000 2.207 231 K HA 0.486 4.805 4.320 -0.000 0.000 0.255 231 K C -0.255 176.315 176.600 -0.050 0.000 0.941 231 K CA -1.119 55.213 56.287 0.075 0.000 0.825 231 K CB 2.152 34.664 32.500 0.021 0.000 1.119 231 K HN -0.120 nan 8.250 nan 0.000 0.430 232 L N 3.994 125.091 121.223 -0.210 0.000 2.331 232 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 232 L C -0.424 176.106 176.870 -0.568 0.000 1.106 232 L CA 0.106 54.586 54.840 -0.599 0.000 0.824 232 L CB 0.048 41.775 42.059 -0.555 0.000 1.142 232 L HN 0.863 nan 8.230 nan 0.000 0.443 233 C N 1.915 120.774 119.300 -0.735 0.000 3.285 233 C HA 0.768 5.228 4.460 -0.000 0.000 0.320 233 C C -1.076 173.447 174.990 -0.778 0.000 1.411 233 C CA -1.389 57.288 59.018 -0.568 0.000 1.429 233 C CB 1.345 28.975 27.740 -0.183 0.000 1.812 233 C HN 0.699 nan 8.230 nan 0.000 0.454 234 Y N -0.128 120.161 120.300 -0.019 0.000 2.534 234 Y HA 0.785 5.335 4.550 -0.000 0.000 0.345 234 Y C -0.364 175.751 175.900 0.357 0.000 1.031 234 Y CA -0.829 57.335 58.100 0.108 0.000 1.022 234 Y CB 1.742 40.127 38.460 -0.125 0.000 1.292 234 Y HN 0.908 nan 8.280 nan 0.000 0.459 235 I N 1.679 122.653 120.570 0.675 0.000 2.647 235 I HA 0.403 4.572 4.170 -0.000 0.000 0.295 235 I C -1.564 174.912 176.117 0.599 0.000 1.078 235 I CA -1.019 60.670 61.300 0.648 0.000 1.048 235 I CB 1.492 39.750 38.000 0.430 0.000 1.239 235 I HN 0.648 nan 8.210 nan 0.000 0.421 236 Y N 6.505 126.894 120.300 0.149 0.000 2.402 236 Y HA 0.183 4.733 4.550 -0.000 0.000 0.333 236 Y C 1.120 176.851 175.900 -0.282 0.000 1.076 236 Y CA 0.101 57.906 58.100 -0.491 0.000 1.299 236 Y CB 1.066 39.116 38.460 -0.683 0.000 1.197 236 Y HN 0.582 nan 8.280 nan 0.000 0.517 237 K N 1.501 121.503 120.400 -0.664 0.000 2.147 237 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 237 K C 1.943 178.330 176.600 -0.355 0.000 1.049 237 K CA 1.504 57.476 56.287 -0.524 0.000 0.936 237 K CB 0.025 32.058 32.500 -0.778 0.000 0.722 237 K HN 0.740 nan 8.250 nan 0.000 0.446 238 S N 0.221 115.579 115.700 -0.569 0.000 2.507 238 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 238 S C 1.413 175.968 174.600 -0.075 0.000 0.988 238 S CA 0.568 58.557 58.200 -0.352 0.000 0.944 238 S CB -0.342 62.597 63.200 -0.434 0.000 0.762 238 S HN 0.099 nan 8.310 nan 0.000 0.526 239 F N 1.813 121.831 119.950 0.113 0.000 2.748 239 F HA 0.327 4.854 4.527 -0.000 0.000 0.299 239 F C 1.100 176.965 175.800 0.109 0.000 1.154 239 F CA -1.671 56.425 58.000 0.159 0.000 1.446 239 F CB -0.931 38.233 39.000 0.272 0.000 1.112 239 F HN 0.265 nan 8.300 nan 0.000 0.584 240 C N 0.324 119.770 119.300 0.243 0.000 2.614 240 C HA 0.683 5.143 4.460 -0.000 0.000 0.320 240 C C 0.218 175.280 174.990 0.120 0.000 1.200 240 C CA -1.310 57.826 59.018 0.196 0.000 1.700 240 C CB 1.691 29.600 27.740 0.282 0.000 2.275 240 C HN -0.007 nan 8.230 nan 0.000 0.492 241 I N 1.930 122.550 120.570 0.083 0.000 2.404 241 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 241 I C -0.005 176.133 176.117 0.035 0.000 0.992 241 I CA 0.302 61.631 61.300 0.048 0.000 1.149 241 I CB 1.635 39.651 38.000 0.027 0.000 1.315 241 I HN 0.655 nan 8.210 nan 0.000 0.446 242 S N 5.498 121.221 115.700 0.038 0.000 2.557 242 S HA 0.467 4.937 4.470 -0.000 0.000 0.291 242 S C -1.078 173.526 174.600 0.006 0.000 1.116 242 S CA -0.677 57.530 58.200 0.012 0.000 0.992 242 S CB 1.257 64.490 63.200 0.054 0.000 1.028 242 S HN 0.717 nan 8.310 nan 0.000 0.484 243 N N 2.785 121.478 118.700 -0.011 0.000 2.573 243 N HA 0.555 5.295 4.740 -0.000 0.000 0.262 243 N C -0.603 174.898 175.510 -0.015 0.000 1.029 243 N CA 0.134 53.179 53.050 -0.009 0.000 0.882 243 N CB 0.974 39.456 38.487 -0.008 0.000 1.204 243 N HN 1.132 nan 8.380 nan 0.000 0.519 244 G N 2.406 111.201 108.800 -0.009 0.000 3.402 244 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 244 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 244 G C -0.857 174.035 174.900 -0.014 0.000 0.983 244 G CA -0.810 44.286 45.100 -0.007 0.000 0.821 244 G HN 0.548 nan 8.290 nan 0.000 0.500 245 K N 1.443 121.841 120.400 -0.004 0.000 2.383 245 K HA 0.313 4.633 4.320 -0.000 0.000 0.286 245 K C 0.887 177.485 176.600 -0.004 0.000 1.051 245 K CA 0.161 56.445 56.287 -0.005 0.000 0.974 245 K CB 0.904 33.413 32.500 0.015 0.000 0.968 245 K HN 0.467 nan 8.250 nan 0.000 0.475 246 K N 0.527 120.920 120.400 -0.012 0.000 2.436 246 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 246 K C 0.061 176.659 176.600 -0.004 0.000 1.174 246 K CA -0.073 56.209 56.287 -0.007 0.000 0.951 246 K CB 0.450 32.944 32.500 -0.011 0.000 1.040 246 K HN 0.542 nan 8.250 nan 0.000 0.536 247 D N 0.731 121.124 120.400 -0.012 0.000 2.455 247 D HA -0.013 4.627 4.640 -0.000 0.000 0.241 247 D C 0.835 177.143 176.300 0.014 0.000 1.138 247 D CA 0.261 54.256 54.000 -0.009 0.000 0.877 247 D CB 1.410 42.190 40.800 -0.034 0.000 1.187 247 D HN 0.205 nan 8.370 nan 0.000 0.451 248 A N 4.991 127.822 122.820 0.018 0.000 2.019 248 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 248 A C 1.779 179.392 177.584 0.049 0.000 1.164 248 A CA 1.093 53.147 52.037 0.028 0.000 0.644 248 A CB 0.018 19.030 19.000 0.021 0.000 0.805 248 A HN 0.494 nan 8.150 nan 0.000 0.449 249 K N -1.589 118.853 120.400 0.071 0.000 2.358 249 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 249 K C 0.975 177.701 176.600 0.209 0.000 1.025 249 K CA 0.654 57.020 56.287 0.130 0.000 1.104 249 K CB 0.220 32.819 32.500 0.165 0.000 0.855 249 K HN 0.707 nan 8.250 nan 0.000 0.531 250 G N 2.257 111.137 108.800 0.133 0.000 2.143 250 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.249 250 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.249 250 G C -0.091 174.853 174.900 0.073 0.000 0.981 250 G CA -0.049 45.135 45.100 0.141 0.000 0.665 250 G HN 0.288 nan 8.290 nan 0.000 0.528 251 R N -0.527 119.919 120.500 -0.090 0.000 2.643 251 R HA 0.554 4.894 4.340 -0.000 0.000 0.270 251 R C 0.318 176.483 176.300 -0.225 0.000 1.061 251 R CA 0.203 56.072 56.100 -0.386 0.000 1.107 251 R CB 0.588 30.660 30.300 -0.381 0.000 0.999 251 R HN 0.333 nan 8.270 nan 0.000 0.460 252 I N 1.720 122.122 120.570 -0.281 0.000 2.436 252 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 252 I C -0.055 175.914 176.117 -0.247 0.000 1.010 252 I CA -0.685 60.484 61.300 -0.218 0.000 1.098 252 I CB 1.912 39.773 38.000 -0.231 0.000 1.266 252 I HN 0.371 nan 8.210 nan 0.000 0.434 253 K N 6.697 126.994 120.400 -0.172 0.000 2.312 253 K HA 0.525 4.845 4.320 -0.000 0.000 0.287 253 K C -0.731 175.777 176.600 -0.153 0.000 1.062 253 K CA -0.391 55.806 56.287 -0.150 0.000 0.934 253 K CB 0.880 33.323 32.500 -0.094 0.000 1.027 253 K HN 0.542 nan 8.250 nan 0.000 0.478 254 V N 1.174 120.983 119.914 -0.176 0.000 3.046 254 V HA 0.688 4.808 4.120 -0.000 0.000 0.316 254 V C -0.881 175.164 176.094 -0.081 0.000 1.104 254 V CA -1.147 61.068 62.300 -0.142 0.000 1.006 254 V CB 1.883 33.572 31.823 -0.222 0.000 1.058 254 V HN 0.793 nan 8.190 nan 0.000 0.440 255 R N 1.817 122.301 120.500 -0.027 0.000 2.628 255 R HA 0.617 4.956 4.340 -0.000 0.000 0.288 255 R C -1.190 175.137 176.300 0.046 0.000 0.980 255 R CA -0.947 55.156 56.100 0.005 0.000 0.891 255 R CB 2.035 32.343 30.300 0.013 0.000 1.188 255 R HN 0.646 nan 8.270 nan 0.000 0.450 256 I N 2.919 123.528 120.570 0.065 0.000 2.648 256 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 256 I C 0.920 177.095 176.117 0.096 0.000 1.153 256 I CA 0.017 61.385 61.300 0.113 0.000 1.426 256 I CB 0.048 38.126 38.000 0.130 0.000 1.381 256 I HN 0.420 nan 8.210 nan 0.000 0.571 257 K N 3.729 124.196 120.400 0.112 0.000 2.494 257 K HA 0.023 4.343 4.320 -0.000 0.000 0.273 257 K C 0.687 177.327 176.600 0.066 0.000 0.970 257 K CA -0.058 56.277 56.287 0.081 0.000 0.963 257 K CB 0.328 32.881 32.500 0.090 0.000 0.913 257 K HN 0.809 nan 8.250 nan 0.000 0.502 258 S N 1.160 116.889 115.700 0.048 0.000 2.580 258 S HA 0.045 4.515 4.470 -0.000 0.000 0.266 258 S C 1.332 175.958 174.600 0.043 0.000 1.354 258 S CA -0.093 58.132 58.200 0.042 0.000 1.008 258 S CB 1.215 64.434 63.200 0.031 0.000 0.898 258 S HN 0.649 nan 8.310 nan 0.000 0.555 259 A N 1.470 124.314 122.820 0.040 0.000 1.940 259 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 259 A C 2.182 179.788 177.584 0.036 0.000 1.176 259 A CA 1.891 53.952 52.037 0.039 0.000 0.631 259 A CB -0.888 18.134 19.000 0.037 0.000 0.814 259 A HN 0.955 nan 8.150 nan 0.000 0.446 260 K N -0.983 119.435 120.400 0.031 0.000 2.097 260 K HA -0.163 4.156 4.320 -0.000 0.000 0.205 260 K C 0.631 177.246 176.600 0.025 0.000 1.050 260 K CA 1.665 57.967 56.287 0.026 0.000 0.938 260 K CB -0.068 32.444 32.500 0.019 0.000 0.718 260 K HN 0.356 nan 8.250 nan 0.000 0.442 261 D N 0.228 120.643 120.400 0.025 0.000 2.392 261 D HA 0.005 4.645 4.640 -0.000 0.000 0.206 261 D C 0.175 176.493 176.300 0.030 0.000 1.046 261 D CA -0.084 53.926 54.000 0.017 0.000 0.865 261 D CB 0.110 40.917 40.800 0.011 0.000 0.969 261 D HN 0.083 nan 8.370 nan 0.000 0.509 262 L N 1.651 122.906 121.223 0.053 0.000 2.461 262 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 262 L C -0.158 176.770 176.870 0.097 0.000 1.197 262 L CA 0.450 55.343 54.840 0.088 0.000 0.836 262 L CB 0.306 42.408 42.059 0.073 0.000 1.105 262 L HN -0.220 nan 8.230 nan 0.000 0.477 263 R N 5.676 126.277 120.500 0.167 0.000 2.575 263 R HA 0.510 4.850 4.340 -0.000 0.000 0.293 263 R C -1.248 175.285 176.300 0.390 0.000 0.983 263 R CA -0.728 55.506 56.100 0.223 0.000 0.887 263 R CB 1.685 32.086 30.300 0.168 0.000 1.184 263 R HN 0.504 nan 8.270 nan 0.000 0.445 264 I N 4.755 125.422 120.570 0.162 0.000 2.359 264 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 264 I C -2.045 173.843 176.117 -0.381 0.000 0.987 264 I CA -2.824 58.358 61.300 -0.196 0.000 1.225 264 I CB 1.544 39.276 38.000 -0.447 0.000 1.366 264 I HN 0.190 nan 8.210 nan 0.000 0.466 265 P HA 0.305 nan 4.420 nan 0.000 0.284 265 P C -0.793 175.826 177.300 -1.135 0.000 1.253 265 P CA -0.369 61.801 63.100 -1.550 0.000 0.800 265 P CB 1.788 32.106 31.700 -2.304 0.000 0.961 266 V N 3.997 123.352 119.914 -0.932 0.000 2.482 266 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 266 V C -0.257 175.722 176.094 -0.192 0.000 1.026 266 V CA -0.473 61.654 62.300 -0.290 0.000 0.856 266 V CB 1.501 33.352 31.823 0.046 0.000 1.001 266 V HN 0.596 nan 8.190 nan 0.000 0.424 267 W N 3.321 124.646 121.300 0.042 0.000 2.509 267 W HA 0.339 4.999 4.660 0.000 0.000 0.351 267 W C 0.886 177.369 176.519 -0.060 0.000 1.107 267 W CA -0.686 56.662 57.345 0.005 0.000 1.264 267 W CB 1.565 30.990 29.460 -0.059 0.000 1.312 267 W HN 0.737 nan 8.180 nan 0.000 0.608 268 N N 1.128 119.746 118.700 -0.137 0.000 2.362 268 N HA -0.096 4.644 4.740 -0.000 0.000 0.204 268 N C -0.704 174.788 175.510 -0.029 0.000 1.166 268 N CA 0.085 52.780 53.050 -0.593 0.000 0.831 268 N CB -0.650 37.389 38.487 -0.747 0.000 1.008 268 N HN 0.513 nan 8.380 nan 0.000 0.472 269 N N -2.638 116.156 118.700 0.156 0.000 2.331 269 N HA 0.201 4.941 4.740 -0.000 0.000 0.280 269 N C 0.244 175.591 175.510 -0.273 0.000 1.155 269 N CA -0.637 52.405 53.050 -0.014 0.000 0.822 269 N CB 1.025 39.464 38.487 -0.081 0.000 1.619 269 N HN -0.080 nan 8.380 nan 0.000 0.476 270 T N -2.536 111.595 114.554 -0.705 0.000 3.085 270 T HA 0.028 4.378 4.350 -0.000 0.000 0.263 270 T C 1.008 175.253 174.700 -0.759 0.000 1.127 270 T CA 0.529 61.941 62.100 -1.147 0.000 1.103 270 T CB -0.168 67.938 68.868 -1.271 0.000 0.921 270 T HN 0.341 nan 8.240 nan 0.000 0.510 271 K N 0.734 120.840 120.400 -0.489 0.000 2.366 271 K HA 0.190 4.510 4.320 -0.000 0.000 0.198 271 K C 0.475 176.783 176.600 -0.487 0.000 1.044 271 K CA -0.029 56.029 56.287 -0.382 0.000 0.973 271 K CB -0.526 31.816 32.500 -0.263 0.000 0.767 271 K HN 0.297 nan 8.250 nan 0.000 0.475 272 L N 0.570 121.380 121.223 -0.687 0.000 3.548 272 L HA -0.248 4.092 4.340 -0.000 0.000 0.443 272 L C -0.716 175.304 176.870 -1.417 0.000 1.286 272 L CA 0.701 54.663 54.840 -1.463 0.000 0.863 272 L CB -2.699 38.603 42.059 -1.262 0.000 1.734 272 L HN 0.383 nan 8.230 nan 0.000 0.873 273 N N -0.957 117.288 118.700 -0.758 0.000 2.542 273 N HA 0.610 5.350 4.740 -0.000 0.000 0.288 273 N C 0.162 175.683 175.510 0.018 0.000 1.115 273 N CA 0.458 53.373 53.050 -0.224 0.000 0.924 273 N CB 1.183 39.587 38.487 -0.139 0.000 1.526 273 N HN 0.225 nan 8.380 nan 0.000 0.515 274 S N 1.115 116.946 115.700 0.219 0.000 3.245 274 S HA -0.028 4.442 4.470 -0.000 0.000 0.631 274 S C 0.933 175.659 174.600 0.209 0.000 2.821 274 S CA 0.764 59.079 58.200 0.192 0.000 3.266 274 S CB -1.664 61.586 63.200 0.082 0.000 0.314 274 S HN 1.749 nan 8.310 nan 0.000 1.621 275 G N 0.991 109.860 108.800 0.116 0.000 2.562 275 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.250 275 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.250 275 G C -0.711 174.240 174.900 0.084 0.000 1.269 275 G CA 0.595 45.745 45.100 0.083 0.000 0.919 275 G HN 0.936 nan 8.290 nan 0.000 0.574 276 K N 0.085 120.519 120.400 0.057 0.000 2.201 276 K HA 0.646 4.966 4.320 -0.000 0.000 0.278 276 K C -0.057 176.575 176.600 0.053 0.000 1.027 276 K CA -0.218 56.107 56.287 0.063 0.000 0.909 276 K CB 1.281 33.834 32.500 0.089 0.000 1.062 276 K HN 0.424 nan 8.250 nan 0.000 0.465 277 I N 2.743 123.270 120.570 -0.072 0.000 2.509 277 I HA 0.274 4.444 4.170 -0.000 0.000 0.293 277 I C -0.415 175.416 176.117 -0.475 0.000 1.020 277 I CA -1.004 60.054 61.300 -0.404 0.000 1.088 277 I CB 1.970 39.494 38.000 -0.793 0.000 1.267 277 I HN 0.353 nan 8.210 nan 0.000 0.430 278 K N 4.765 124.805 120.400 -0.600 0.000 2.183 278 K HA 0.398 4.718 4.320 -0.000 0.000 0.274 278 K C -1.647 174.420 176.600 -0.888 0.000 1.009 278 K CA -0.393 55.474 56.287 -0.699 0.000 0.888 278 K CB 1.380 33.422 32.500 -0.763 0.000 1.078 278 K HN 0.406 nan 8.250 nan 0.000 0.459 279 W N 2.793 123.711 121.300 -0.637 0.000 2.411 279 W HA 0.307 4.967 4.660 -0.000 0.000 0.317 279 W C -0.783 175.424 176.519 -0.519 0.000 1.030 279 W CA -0.548 56.515 57.345 -0.471 0.000 1.239 279 W CB 0.882 30.163 29.460 -0.298 0.000 1.304 279 W HN 0.446 nan 8.180 nan 0.000 0.437 280 Y N 1.583 121.907 120.300 0.041 0.000 2.468 280 Y HA 0.405 4.955 4.550 -0.000 0.000 0.342 280 Y C 0.742 176.650 175.900 0.013 0.000 1.021 280 Y CA -1.423 56.678 58.100 0.002 0.000 1.079 280 Y CB 1.836 40.264 38.460 -0.054 0.000 1.226 280 Y HN 0.325 nan 8.280 nan 0.000 0.460 281 S N 2.460 118.279 115.700 0.198 0.000 2.580 281 S HA 0.404 4.873 4.470 -0.000 0.000 0.274 281 S C -2.851 171.801 174.600 0.086 0.000 1.329 281 S CA -1.485 56.783 58.200 0.113 0.000 1.036 281 S CB 0.793 64.043 63.200 0.084 0.000 0.919 281 S HN 0.309 nan 8.310 nan 0.000 0.515 282 P HA 0.176 nan 4.420 nan 0.000 0.263 282 P C 1.156 178.479 177.300 0.038 0.000 1.175 282 P CA 1.644 64.767 63.100 0.039 0.000 0.761 282 P CB 0.013 31.736 31.700 0.039 0.000 0.794 283 G N 1.519 110.337 108.800 0.030 0.000 2.234 283 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 283 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 283 G C 0.339 175.248 174.900 0.016 0.000 0.997 283 G CA 0.005 45.122 45.100 0.028 0.000 0.623 283 G HN 0.601 nan 8.290 nan 0.000 0.514 284 T N 2.662 117.219 114.554 0.005 0.000 2.908 284 T HA 0.358 4.707 4.350 -0.000 0.000 0.301 284 T C 0.562 175.225 174.700 -0.062 0.000 1.019 284 T CA 0.522 62.604 62.100 -0.029 0.000 1.152 284 T CB 0.743 69.575 68.868 -0.060 0.000 0.966 284 T HN 0.355 nan 8.240 nan 0.000 0.540 285 K N 3.607 123.981 120.400 -0.044 0.000 2.297 285 K HA 0.519 4.839 4.320 -0.000 0.000 0.286 285 K C -0.424 176.141 176.600 -0.058 0.000 1.053 285 K CA -0.280 55.994 56.287 -0.021 0.000 0.940 285 K CB 0.652 33.147 32.500 -0.007 0.000 1.019 285 K HN 0.450 nan 8.250 nan 0.000 0.475 286 L N 0.942 122.171 121.223 0.009 0.000 2.415 286 L HA 0.407 4.747 4.340 -0.000 0.000 0.256 286 L C -0.596 176.363 176.870 0.148 0.000 1.010 286 L CA -0.895 53.953 54.840 0.013 0.000 0.826 286 L CB 2.518 44.552 42.059 -0.043 0.000 1.405 286 L HN 0.525 nan 8.230 nan 0.000 0.410 287 S N 0.167 115.894 115.700 0.044 0.000 2.532 287 S HA 0.750 5.220 4.470 -0.000 0.000 0.301 287 S C -1.432 173.205 174.600 0.061 0.000 1.083 287 S CA -0.600 57.554 58.200 -0.077 0.000 1.025 287 S CB 1.593 64.658 63.200 -0.225 0.000 1.056 287 S HN 0.584 nan 8.310 nan 0.000 0.494 288 W N 0.720 121.937 121.300 -0.138 0.000 3.018 288 W HA 0.779 5.438 4.660 -0.000 0.000 0.352 288 W C -2.398 174.028 176.519 -0.156 0.000 1.230 288 W CA -1.258 56.059 57.345 -0.046 0.000 1.162 288 W CB 0.350 29.868 29.460 0.096 0.000 1.483 288 W HN 0.497 nan 8.180 nan 0.000 0.584 289 Y N 1.208 121.795 120.300 0.478 0.000 2.393 289 Y HA 0.375 4.925 4.550 -0.000 0.000 0.341 289 Y C -0.448 175.735 175.900 0.472 0.000 0.988 289 Y CA -0.700 57.619 58.100 0.365 0.000 1.078 289 Y CB 1.852 40.510 38.460 0.329 0.000 1.203 289 Y HN 0.351 nan 8.280 nan 0.000 0.453 290 D N 2.077 122.795 120.400 0.530 0.000 2.454 290 D HA 0.210 4.850 4.640 -0.000 0.000 0.247 290 D C -0.471 175.974 176.300 0.242 0.000 1.129 290 D CA -0.308 53.913 54.000 0.369 0.000 0.877 290 D CB 0.447 41.427 40.800 0.300 0.000 1.082 290 D HN 0.533 nan 8.370 nan 0.000 0.537 291 N N 2.873 121.658 118.700 0.141 0.000 2.251 291 N HA 0.044 4.784 4.740 -0.000 0.000 0.217 291 N C -0.097 175.405 175.510 -0.012 0.000 1.124 291 N CA -0.092 52.994 53.050 0.060 0.000 0.843 291 N CB 0.365 38.863 38.487 0.017 0.000 1.024 291 N HN 0.494 nan 8.380 nan 0.000 0.501 292 K N 0.123 120.515 120.400 -0.014 0.000 3.069 292 K HA -0.198 4.122 4.320 -0.000 0.000 0.267 292 K C 0.340 176.863 176.600 -0.128 0.000 1.082 292 K CA 0.581 56.839 56.287 -0.048 0.000 0.782 292 K CB -1.074 31.420 32.500 -0.011 0.000 1.230 292 K HN 0.284 nan 8.250 nan 0.000 0.488 293 K N -0.184 120.052 120.400 -0.274 0.000 2.444 293 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 293 K C 1.335 177.689 176.600 -0.410 0.000 1.024 293 K CA 0.698 56.731 56.287 -0.423 0.000 1.077 293 K CB 0.469 32.503 32.500 -0.776 0.000 0.833 293 K HN 0.547 nan 8.250 nan 0.000 0.517 294 G N 0.960 109.594 108.800 -0.276 0.000 2.176 294 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.232 294 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.232 294 G C -0.316 174.604 174.900 0.034 0.000 0.986 294 G CA 0.309 45.361 45.100 -0.080 0.000 0.643 294 G HN 0.371 nan 8.290 nan 0.000 0.522 295 Y N -2.190 118.119 120.300 0.015 0.000 2.677 295 Y HA 0.744 5.293 4.550 -0.000 0.000 0.334 295 Y C -0.431 175.539 175.900 0.116 0.000 1.196 295 Y CA -2.050 56.068 58.100 0.031 0.000 1.059 295 Y CB 0.671 39.146 38.460 0.025 0.000 1.315 295 Y HN 0.141 nan 8.280 nan 0.000 0.455 296 L N 1.906 123.326 121.223 0.328 0.000 2.360 296 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 296 L C -0.592 176.631 176.870 0.588 0.000 1.057 296 L CA -0.794 54.248 54.840 0.338 0.000 0.803 296 L CB 1.528 43.609 42.059 0.036 0.000 1.207 296 L HN 0.686 nan 8.230 nan 0.000 0.445 297 E N 3.035 123.617 120.200 0.636 0.000 2.191 297 E HA 0.556 4.906 4.350 -0.000 0.000 0.263 297 E C -1.507 175.591 176.600 0.830 0.000 0.881 297 E CA -0.642 56.190 56.400 0.720 0.000 0.757 297 E CB 2.305 32.367 29.700 0.603 0.000 1.147 297 E HN 0.267 nan 8.360 nan 0.000 0.414 298 L N 2.922 124.556 121.223 0.684 0.000 2.349 298 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 298 L C -0.933 176.119 176.870 0.303 0.000 0.996 298 L CA -0.517 54.608 54.840 0.476 0.000 0.825 298 L CB 1.138 43.401 42.059 0.341 0.000 1.243 298 L HN 0.538 nan 8.230 nan 0.000 0.412 299 W N 4.686 125.833 121.300 -0.255 0.000 2.361 299 W HA 0.400 5.060 4.660 -0.000 0.000 0.309 299 W C -1.631 174.591 176.519 -0.496 0.000 1.122 299 W CA -0.572 56.362 57.345 -0.685 0.000 1.208 299 W CB 1.007 29.950 29.460 -0.862 0.000 1.246 299 W HN 0.432 nan 8.180 nan 0.000 0.490 300 Y N 5.189 124.791 120.300 -1.164 0.000 2.328 300 Y HA 0.090 4.640 4.550 -0.000 0.000 0.333 300 Y C 1.497 176.550 175.900 -1.411 0.000 0.958 300 Y CA -0.590 56.932 58.100 -0.963 0.000 1.167 300 Y CB 1.505 39.620 38.460 -0.574 0.000 1.151 300 Y HN 0.424 nan 8.280 nan 0.000 0.470 301 E N 2.417 122.134 120.200 -0.804 0.000 2.130 301 E HA -0.219 4.130 4.350 -0.000 0.000 0.196 301 E C 1.151 177.586 176.600 -0.274 0.000 0.998 301 E CA 1.585 57.746 56.400 -0.398 0.000 0.806 301 E CB 0.168 29.825 29.700 -0.071 0.000 0.738 301 E HN 0.729 nan 8.360 nan 0.000 0.459 302 K N -0.102 120.169 120.400 -0.214 0.000 2.186 302 K HA -0.037 4.282 4.320 -0.000 0.000 0.202 302 K C 1.088 177.604 176.600 -0.141 0.000 1.052 302 K CA 1.014 57.224 56.287 -0.128 0.000 0.965 302 K CB 0.330 32.777 32.500 -0.088 0.000 0.746 302 K HN -0.002 nan 8.250 nan 0.000 0.457 303 D N -0.882 119.395 120.400 -0.205 0.000 2.500 303 D HA 0.136 4.776 4.640 -0.000 0.000 0.218 303 D C 0.844 177.130 176.300 -0.024 0.000 1.140 303 D CA 0.600 54.539 54.000 -0.102 0.000 0.830 303 D CB 1.247 41.928 40.800 -0.199 0.000 1.055 303 D HN 0.239 nan 8.370 nan 0.000 0.512 304 G N 0.812 109.423 108.800 -0.316 0.000 2.568 304 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.222 304 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.222 304 G C -1.187 173.667 174.900 -0.077 0.000 1.321 304 G CA -0.652 44.288 45.100 -0.267 0.000 0.893 304 G HN 0.129 nan 8.290 nan 0.000 0.569 305 W N 0.160 121.619 121.300 0.266 0.000 2.287 305 W HA 0.691 5.351 4.660 0.000 0.000 0.313 305 W C 0.289 176.733 176.519 -0.125 0.000 1.267 305 W CA -0.091 57.366 57.345 0.187 0.000 1.201 305 W CB 0.556 30.108 29.460 0.153 0.000 1.196 305 W HN 0.541 nan 8.180 nan 0.000 0.536 306 Y N 0.997 121.278 120.300 -0.033 0.000 2.662 306 Y HA 0.586 5.136 4.550 -0.000 0.000 0.335 306 Y C -0.714 174.944 175.900 -0.404 0.000 1.066 306 Y CA -1.290 56.731 58.100 -0.132 0.000 1.116 306 Y CB 1.922 40.432 38.460 0.083 0.000 1.308 306 Y HN 0.206 nan 8.280 nan 0.000 0.502 307 Y N -0.728 119.852 120.300 0.467 0.000 2.571 307 Y HA 0.583 5.133 4.550 -0.000 0.000 0.341 307 Y C -0.092 176.041 175.900 0.389 0.000 1.076 307 Y CA -0.919 57.408 58.100 0.378 0.000 1.029 307 Y CB 2.404 40.954 38.460 0.150 0.000 1.308 307 Y HN 0.528 nan 8.280 nan 0.000 0.461 308 T N 0.243 115.083 114.554 0.476 0.000 2.731 308 T HA 0.803 5.153 4.350 -0.000 0.000 0.300 308 T C -1.286 173.556 174.700 0.237 0.000 1.283 308 T CA -0.335 62.025 62.100 0.433 0.000 1.005 308 T CB 0.956 70.016 68.868 0.318 0.000 1.420 308 T HN 0.891 nan 8.240 nan 0.000 0.503 309 A N 1.176 124.074 122.820 0.130 0.000 2.407 309 A HA 0.360 4.680 4.320 -0.000 0.000 0.248 309 A C 1.112 178.431 177.584 -0.441 0.000 1.082 309 A CA 0.027 51.870 52.037 -0.322 0.000 0.785 309 A CB -0.346 18.037 19.000 -1.029 0.000 1.020 309 A HN 0.973 nan 8.150 nan 0.000 0.489 310 N N -0.343 118.133 118.700 -0.374 0.000 2.205 310 N HA -0.232 4.508 4.740 -0.000 0.000 0.186 310 N C 0.935 176.307 175.510 -0.231 0.000 1.015 310 N CA 2.085 55.004 53.050 -0.219 0.000 0.862 310 N CB -0.346 38.099 38.487 -0.070 0.000 0.986 310 N HN 0.911 nan 8.380 nan 0.000 0.429 311 Y N -2.698 117.545 120.300 -0.095 0.000 2.490 311 Y HA 0.287 4.837 4.550 -0.000 0.000 0.281 311 Y C 0.987 176.850 175.900 -0.061 0.000 1.174 311 Y CA -0.270 57.765 58.100 -0.108 0.000 1.295 311 Y CB -0.441 37.928 38.460 -0.150 0.000 1.062 311 Y HN -0.062 nan 8.280 nan 0.000 0.522 312 F N 1.108 120.983 119.950 -0.125 0.000 2.754 312 F HA 0.338 4.865 4.527 0.000 0.000 0.297 312 F C 0.257 175.959 175.800 -0.164 0.000 1.122 312 F CA -0.643 57.328 58.000 -0.050 0.000 1.400 312 F CB 0.136 39.091 39.000 -0.075 0.000 1.117 312 F HN -0.020 nan 8.300 nan 0.000 0.587 313 L N 0.569 121.693 121.223 -0.165 0.000 2.385 313 L HA 0.479 4.819 4.340 -0.000 0.000 0.273 313 L C -0.286 176.399 176.870 -0.308 0.000 0.990 313 L CA -0.727 53.849 54.840 -0.440 0.000 0.821 313 L CB 1.961 43.291 42.059 -1.214 0.000 1.279 313 L HN -0.317 nan 8.230 nan 0.000 0.412 314 K N 0.000 120.391 120.400 -0.015 0.000 2.780 314 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 314 K CA 0.000 56.398 56.287 0.186 0.000 0.838 314 K CB 0.000 32.570 32.500 0.116 0.000 1.064 314 K HN 0.000 nan 8.250 nan 0.000 0.543