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 3m2v_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKFEDKVDLY DDRGNLVEEQ VPLEALSPLR NPAIKSIVQG IKRTVAVNLE DATA SEQUENCE GIENALKTAK VGGPACKIMG RELDLDIVGN AESIAAAAKE MIQVTEDDDT DATA SEQUENCE NVELLGGGKR ALVQVPSARF DVAAEYSAAP LVTATAFVQA IINEFDVSMY DATA SEQUENCE DANMVKAAVL GRYPQSVEYM GANIATMLDI PQKLEGPGYA LRNIMVNHVV DATA SEQUENCE AATLKNTLQA AALSTILEQT AMFEMGDAVG AFERMHLLGL AYQGMNADNL DATA SEQUENCE VFDLVKANGK EGTVGSVIAD LVERALEDGV IKVEKELTDY KVYGTDDLAM DATA SEQUENCE WNAYAAAGLM AATMVNQGAA RAAQGVSSTL LYYNDLIEFE TGLPSVDFGK DATA SEQUENCE VEGTAVGFSF FSHSIYGGGG PGIFNGNHIV TRHSKGFAIP CVAAAMALDA DATA SEQUENCE GTQMFSPEAT SGLIKEVFSQ VDEFREPLKY VVEAAAEIKN EI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.509 177.584 -0.125 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 K N -0.088 120.140 120.400 -0.288 0.000 2.228 3 K HA 0.132 4.447 4.320 -0.007 0.000 0.202 3 K C -0.541 175.702 176.600 -0.595 0.000 1.051 3 K CA 1.258 57.225 56.287 -0.532 0.000 0.960 3 K CB -0.073 31.841 32.500 -0.977 0.000 0.743 3 K HN 0.543 nan 8.250 nan 0.000 0.458 4 F N 0.207 120.195 119.950 0.063 0.000 2.598 4 F HA 0.252 4.775 4.527 -0.007 0.000 0.327 4 F C 1.183 177.019 175.800 0.060 0.000 1.057 4 F CA -1.127 56.912 58.000 0.065 0.000 0.957 4 F CB 1.200 40.251 39.000 0.084 0.000 1.278 4 F HN -0.219 nan 8.300 nan 0.000 0.484 5 E N -0.404 119.950 120.200 0.257 0.000 2.442 5 E HA 0.010 4.355 4.350 -0.007 0.000 0.195 5 E C -0.701 175.992 176.600 0.155 0.000 1.030 5 E CA 0.152 56.646 56.400 0.157 0.000 0.869 5 E CB 0.014 29.788 29.700 0.124 0.000 0.857 5 E HN 0.645 nan 8.360 nan 0.000 0.505 6 D N 1.527 122.042 120.400 0.192 0.000 2.414 6 D HA 0.085 4.721 4.640 -0.007 0.000 0.242 6 D C -0.228 176.162 176.300 0.150 0.000 1.129 6 D CA 0.693 54.793 54.000 0.165 0.000 0.885 6 D CB 0.786 41.689 40.800 0.173 0.000 1.198 6 D HN -0.166 nan 8.370 nan 0.000 0.437 7 K N 0.611 121.092 120.400 0.135 0.000 2.328 7 K HA 0.685 5.001 4.320 -0.007 0.000 0.246 7 K C -1.058 175.613 176.600 0.117 0.000 0.955 7 K CA -1.116 55.236 56.287 0.109 0.000 0.817 7 K CB 2.221 34.771 32.500 0.084 0.000 1.208 7 K HN 0.311 nan 8.250 nan 0.000 0.432 8 V N -1.779 118.179 119.914 0.073 0.000 2.962 8 V HA 0.487 4.602 4.120 -0.007 0.000 0.313 8 V C -1.023 175.084 176.094 0.022 0.000 1.099 8 V CA -1.097 61.226 62.300 0.038 0.000 0.971 8 V CB 1.997 33.778 31.823 -0.070 0.000 1.028 8 V HN 0.573 nan 8.190 nan 0.000 0.430 9 D N 3.072 123.501 120.400 0.048 0.000 2.256 9 D HA 0.605 5.241 4.640 -0.007 0.000 0.250 9 D C -0.387 175.945 176.300 0.053 0.000 1.093 9 D CA 0.195 54.221 54.000 0.044 0.000 0.882 9 D CB 1.848 42.737 40.800 0.148 0.000 1.185 9 D HN 0.571 nan 8.370 nan 0.000 0.437 10 L N 2.305 123.478 121.223 -0.083 0.000 2.329 10 L HA 0.440 4.776 4.340 -0.007 0.000 0.279 10 L C -0.715 176.022 176.870 -0.222 0.000 1.014 10 L CA -0.880 53.927 54.840 -0.054 0.000 0.814 10 L CB 0.814 42.833 42.059 -0.068 0.000 1.257 10 L HN 0.276 nan 8.230 nan 0.000 0.424 11 Y N -0.229 120.005 120.300 -0.110 0.000 2.602 11 Y HA 0.344 4.890 4.550 -0.007 0.000 0.342 11 Y C 0.051 175.874 175.900 -0.129 0.000 1.029 11 Y CA -1.177 56.841 58.100 -0.136 0.000 1.080 11 Y CB 1.450 39.802 38.460 -0.179 0.000 1.284 11 Y HN 0.630 nan 8.280 nan 0.000 0.485 12 D N -1.125 119.269 120.400 -0.010 0.000 2.506 12 D HA 0.067 4.702 4.640 -0.007 0.000 0.272 12 D C 0.359 176.640 176.300 -0.031 0.000 1.214 12 D CA -0.449 53.526 54.000 -0.042 0.000 1.067 12 D CB 0.288 41.046 40.800 -0.070 0.000 1.117 12 D HN 0.585 nan 8.370 nan 0.000 0.578 13 D N -1.646 118.745 120.400 -0.015 0.000 2.363 13 D HA -0.082 4.554 4.640 -0.007 0.000 0.226 13 D C 0.878 177.222 176.300 0.073 0.000 1.020 13 D CA 0.309 54.331 54.000 0.036 0.000 0.892 13 D CB -0.201 40.622 40.800 0.038 0.000 0.900 13 D HN 0.356 nan 8.370 nan 0.000 0.531 14 R N -0.822 119.673 120.500 -0.008 0.000 2.472 14 R HA 0.347 4.682 4.340 -0.007 0.000 0.279 14 R C 0.980 177.101 176.300 -0.299 0.000 0.953 14 R CA 0.314 56.424 56.100 0.017 0.000 1.088 14 R CB 0.763 31.071 30.300 0.013 0.000 1.197 14 R HN 0.186 nan 8.270 nan 0.000 0.536 15 G N 1.472 109.920 108.800 -0.587 0.000 2.137 15 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.237 15 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.237 15 G C -0.580 174.043 174.900 -0.461 0.000 1.002 15 G CA -0.329 44.014 45.100 -1.262 0.000 0.702 15 G HN 0.254 nan 8.290 nan 0.000 0.515 16 N N -0.205 118.404 118.700 -0.152 0.000 2.405 16 N HA 0.522 5.257 4.740 -0.007 0.000 0.299 16 N C 0.111 175.576 175.510 -0.075 0.000 1.075 16 N CA -0.755 52.275 53.050 -0.033 0.000 0.884 16 N CB 1.905 40.346 38.487 -0.076 0.000 1.194 16 N HN 0.210 nan 8.380 nan 0.000 0.491 17 L N 2.006 123.082 121.223 -0.245 0.000 2.559 17 L HA -0.042 4.293 4.340 -0.007 0.000 0.282 17 L C 0.696 177.335 176.870 -0.386 0.000 1.232 17 L CA 0.677 55.109 54.840 -0.680 0.000 0.885 17 L CB 0.527 42.273 42.059 -0.521 0.000 1.131 17 L HN 0.430 nan 8.230 nan 0.000 0.498 18 V N 2.112 121.790 119.914 -0.393 0.000 2.996 18 V HA 0.331 4.446 4.120 -0.007 0.000 0.235 18 V C -0.139 175.840 176.094 -0.192 0.000 1.205 18 V CA 0.372 62.538 62.300 -0.224 0.000 1.225 18 V CB 0.342 32.063 31.823 -0.169 0.000 0.995 18 V HN 0.836 nan 8.190 nan 0.000 0.484 19 E N 0.534 120.603 120.200 -0.217 0.000 2.343 19 E HA 0.311 4.656 4.350 -0.007 0.000 0.286 19 E C -0.803 175.710 176.600 -0.145 0.000 0.915 19 E CA -0.424 55.888 56.400 -0.146 0.000 0.784 19 E CB 1.516 31.158 29.700 -0.098 0.000 1.251 19 E HN 0.551 nan 8.360 nan 0.000 0.407 20 E N 4.074 124.209 120.200 -0.108 0.000 2.313 20 E HA 0.259 4.604 4.350 -0.007 0.000 0.272 20 E C -0.542 176.040 176.600 -0.030 0.000 1.038 20 E CA -0.513 55.843 56.400 -0.072 0.000 0.863 20 E CB 0.845 30.514 29.700 -0.052 0.000 1.060 20 E HN 0.351 nan 8.360 nan 0.000 0.402 21 Q N -0.002 119.797 119.800 -0.003 0.000 2.460 21 Q HA -0.124 4.212 4.340 -0.007 0.000 0.311 21 Q C -1.012 174.998 176.000 0.018 0.000 1.396 21 Q CA 0.624 56.439 55.803 0.020 0.000 0.838 21 Q CB -1.996 26.756 28.738 0.024 0.000 1.140 21 Q HN 0.496 nan 8.270 nan 0.000 0.415 22 V N 1.070 120.991 119.914 0.012 0.000 2.546 22 V HA 0.279 4.395 4.120 -0.007 0.000 0.284 22 V C -1.743 174.374 176.094 0.037 0.000 1.050 22 V CA -1.378 60.930 62.300 0.014 0.000 0.981 22 V CB 1.365 33.186 31.823 -0.003 0.000 0.990 22 V HN 0.124 nan 8.190 nan 0.000 0.474 23 P HA 0.037 nan 4.420 nan 0.000 0.268 23 P C 0.651 178.003 177.300 0.087 0.000 1.204 23 P CA -0.174 62.970 63.100 0.073 0.000 0.768 23 P CB 0.606 32.344 31.700 0.065 0.000 0.842 24 L N 4.566 125.864 121.223 0.125 0.000 2.043 24 L HA -0.222 4.113 4.340 -0.007 0.000 0.212 24 L C 1.625 178.578 176.870 0.139 0.000 1.075 24 L CA 2.056 56.979 54.840 0.139 0.000 0.752 24 L CB -1.089 41.084 42.059 0.189 0.000 0.891 24 L HN 0.391 nan 8.230 nan 0.000 0.432 25 E N -0.703 119.595 120.200 0.163 0.000 2.472 25 E HA -0.074 4.272 4.350 -0.007 0.000 0.200 25 E C 1.999 178.640 176.600 0.067 0.000 1.046 25 E CA 0.581 57.066 56.400 0.141 0.000 0.871 25 E CB -0.205 29.581 29.700 0.143 0.000 0.806 25 E HN 0.667 nan 8.360 nan 0.000 0.533 26 A N 0.373 123.224 122.820 0.052 0.000 2.168 26 A HA -0.026 4.289 4.320 -0.007 0.000 0.215 26 A C 1.809 179.400 177.584 0.012 0.000 1.152 26 A CA 0.607 52.657 52.037 0.023 0.000 0.716 26 A CB -0.049 18.962 19.000 0.018 0.000 0.794 26 A HN 0.184 nan 8.150 nan 0.000 0.465 27 L N -0.759 120.478 121.223 0.023 0.000 2.640 27 L HA 0.130 4.465 4.340 -0.007 0.000 0.230 27 L C 1.141 178.008 176.870 -0.005 0.000 1.123 27 L CA -0.144 54.702 54.840 0.010 0.000 0.900 27 L CB 0.175 42.246 42.059 0.020 0.000 1.146 27 L HN 0.301 nan 8.230 nan 0.000 0.484 28 S N 0.794 116.488 115.700 -0.010 0.000 2.546 28 S HA 0.056 4.521 4.470 -0.007 0.000 0.290 28 S C -1.318 173.151 174.600 -0.217 0.000 1.290 28 S CA -1.061 57.078 58.200 -0.102 0.000 1.069 28 S CB 0.920 64.067 63.200 -0.089 0.000 0.846 28 S HN -0.036 nan 8.310 nan 0.000 0.495 29 P HA -0.116 nan 4.420 nan 0.000 0.217 29 P C 1.084 178.179 177.300 -0.341 0.000 1.148 29 P CA 1.222 64.113 63.100 -0.348 0.000 0.828 29 P CB 0.022 31.451 31.700 -0.451 0.000 0.783 30 L N -1.858 119.089 121.223 -0.461 0.000 2.376 30 L HA -0.061 4.274 4.340 -0.007 0.000 0.219 30 L C 2.073 178.860 176.870 -0.139 0.000 1.133 30 L CA 1.045 55.722 54.840 -0.272 0.000 0.816 30 L CB -0.346 41.573 42.059 -0.233 0.000 0.933 30 L HN -0.001 nan 8.230 nan 0.000 0.449 31 R N -1.793 118.634 120.500 -0.122 0.000 2.492 31 R HA 0.159 4.495 4.340 -0.007 0.000 0.219 31 R C 0.563 176.833 176.300 -0.050 0.000 0.886 31 R CA -0.061 56.001 56.100 -0.063 0.000 1.003 31 R CB -0.337 29.940 30.300 -0.039 0.000 1.345 31 R HN 0.119 nan 8.270 nan 0.000 0.631 32 N N 3.831 122.496 118.700 -0.059 0.000 2.411 32 N HA 0.067 4.803 4.740 -0.007 0.000 0.259 32 N C -1.875 173.616 175.510 -0.031 0.000 1.103 32 N CA -1.345 51.683 53.050 -0.036 0.000 0.954 32 N CB 1.846 40.314 38.487 -0.032 0.000 1.085 32 N HN -0.148 nan 8.380 nan 0.000 0.485 33 P HA -0.020 nan 4.420 nan 0.000 0.221 33 P C 0.826 178.116 177.300 -0.018 0.000 1.150 33 P CA 0.799 63.887 63.100 -0.020 0.000 0.800 33 P CB 0.207 31.898 31.700 -0.015 0.000 0.787 34 A N -0.190 122.630 122.820 -0.001 0.000 1.898 34 A HA -0.126 4.189 4.320 -0.007 0.000 0.216 34 A C 2.230 179.821 177.584 0.011 0.000 1.181 34 A CA 1.174 53.218 52.037 0.012 0.000 0.620 34 A CB -1.509 17.530 19.000 0.066 0.000 0.819 34 A HN 0.094 nan 8.150 nan 0.000 0.442 35 I N -0.305 120.266 120.570 0.003 0.000 2.163 35 I HA -0.301 3.865 4.170 -0.007 0.000 0.243 35 I C 2.528 178.635 176.117 -0.016 0.000 1.085 35 I CA 1.910 63.206 61.300 -0.007 0.000 1.347 35 I CB -0.331 37.647 38.000 -0.035 0.000 1.044 35 I HN 0.402 nan 8.210 nan 0.000 0.408 36 K N 0.752 121.134 120.400 -0.030 0.000 2.059 36 K HA -0.282 4.034 4.320 -0.007 0.000 0.212 36 K C 2.359 178.946 176.600 -0.022 0.000 1.050 36 K CA 2.222 58.490 56.287 -0.031 0.000 0.927 36 K CB -0.210 32.269 32.500 -0.034 0.000 0.714 36 K HN 0.162 nan 8.250 nan 0.000 0.447 37 S N 0.250 115.935 115.700 -0.026 0.000 2.382 37 S HA -0.092 4.374 4.470 -0.007 0.000 0.228 37 S C 1.912 176.517 174.600 0.008 0.000 1.027 37 S CA 1.188 59.363 58.200 -0.042 0.000 0.991 37 S CB -0.245 62.905 63.200 -0.085 0.000 0.823 37 S HN 0.365 nan 8.310 nan 0.000 0.469 38 I N 0.787 121.393 120.570 0.061 0.000 2.252 38 I HA -0.112 4.054 4.170 -0.007 0.000 0.245 38 I C 2.270 178.498 176.117 0.186 0.000 1.102 38 I CA 0.862 62.292 61.300 0.217 0.000 1.385 38 I CB -0.354 37.754 38.000 0.181 0.000 1.064 38 I HN 0.188 nan 8.210 nan 0.000 0.414 39 V N 0.385 120.331 119.914 0.052 0.000 2.307 39 V HA -0.284 3.832 4.120 -0.007 0.000 0.245 39 V C 2.421 178.502 176.094 -0.022 0.000 1.045 39 V CA 1.793 64.088 62.300 -0.008 0.000 1.024 39 V CB -0.722 31.080 31.823 -0.035 0.000 0.651 39 V HN 0.458 nan 8.190 nan 0.000 0.449 40 Q N 0.009 119.793 119.800 -0.027 0.000 2.124 40 Q HA -0.149 4.187 4.340 -0.007 0.000 0.202 40 Q C 2.374 178.329 176.000 -0.074 0.000 0.977 40 Q CA 1.663 57.413 55.803 -0.089 0.000 0.850 40 Q CB -0.541 28.152 28.738 -0.075 0.000 0.901 40 Q HN 0.731 nan 8.270 nan 0.000 0.429 41 G N 1.217 110.059 108.800 0.070 0.000 2.418 41 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.217 41 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.217 41 G C 1.409 176.572 174.900 0.439 0.000 1.158 41 G CA 0.412 45.660 45.100 0.246 0.000 0.771 41 G HN 0.156 nan 8.290 nan 0.000 0.545 42 I N 1.137 121.858 120.570 0.251 0.000 2.179 42 I HA -0.121 4.045 4.170 -0.007 0.000 0.242 42 I C 2.644 178.748 176.117 -0.022 0.000 1.088 42 I CA 1.317 62.601 61.300 -0.027 0.000 1.357 42 I CB -0.827 37.060 38.000 -0.188 0.000 1.051 42 I HN 0.230 nan 8.210 nan 0.000 0.409 43 K N 0.409 120.743 120.400 -0.111 0.000 2.103 43 K HA -0.175 4.140 4.320 -0.007 0.000 0.207 43 K C 1.802 178.249 176.600 -0.255 0.000 1.048 43 K CA 1.478 57.638 56.287 -0.211 0.000 0.930 43 K CB -0.125 32.170 32.500 -0.342 0.000 0.716 43 K HN 0.455 nan 8.250 nan 0.000 0.444 44 R N -0.155 120.191 120.500 -0.256 0.000 2.437 44 R HA 0.146 4.481 4.340 -0.007 0.000 0.257 44 R C -0.321 176.014 176.300 0.058 0.000 0.927 44 R CA -0.063 55.915 56.100 -0.203 0.000 1.078 44 R CB 0.434 30.517 30.300 -0.361 0.000 1.161 44 R HN -0.195 nan 8.270 nan 0.000 0.529 45 T N 1.561 116.170 114.554 0.092 0.000 2.806 45 T HA 0.439 4.785 4.350 -0.007 0.000 0.290 45 T C -0.683 174.072 174.700 0.092 0.000 0.966 45 T CA -0.310 61.805 62.100 0.025 0.000 1.060 45 T CB 2.129 70.936 68.868 -0.101 0.000 0.927 45 T HN -0.059 nan 8.240 nan 0.000 0.485 46 V N 2.142 122.057 119.914 0.001 0.000 2.638 46 V HA 0.705 4.821 4.120 -0.007 0.000 0.306 46 V C -0.046 176.027 176.094 -0.035 0.000 1.052 46 V CA -1.242 61.094 62.300 0.060 0.000 0.885 46 V CB 1.777 33.637 31.823 0.062 0.000 0.999 46 V HN 1.067 nan 8.190 nan 0.000 0.424 47 A N 4.434 127.279 122.820 0.043 0.000 2.289 47 A HA 0.759 5.074 4.320 -0.007 0.000 0.298 47 A C -0.472 177.066 177.584 -0.077 0.000 1.208 47 A CA -0.377 51.653 52.037 -0.012 0.000 0.845 47 A CB 0.776 19.836 19.000 0.100 0.000 1.125 47 A HN 0.741 nan 8.150 nan 0.000 0.517 48 V N 3.615 123.426 119.914 -0.173 0.000 2.370 48 V HA 0.218 4.334 4.120 -0.007 0.000 0.283 48 V C 0.116 176.089 176.094 -0.202 0.000 1.023 48 V CA -0.781 61.345 62.300 -0.291 0.000 0.857 48 V CB 1.350 32.779 31.823 -0.658 0.000 0.985 48 V HN 0.873 nan 8.190 nan 0.000 0.443 49 N N 4.560 123.175 118.700 -0.142 0.000 2.767 49 N HA 0.299 5.035 4.740 -0.007 0.000 0.238 49 N C 0.771 176.236 175.510 -0.076 0.000 1.083 49 N CA -0.079 52.922 53.050 -0.083 0.000 0.964 49 N CB 0.599 39.061 38.487 -0.041 0.000 1.252 49 N HN 0.677 nan 8.380 nan 0.000 0.512 50 L N 1.059 122.237 121.223 -0.075 0.000 2.093 50 L HA -0.078 4.258 4.340 -0.007 0.000 0.208 50 L C 2.158 179.029 176.870 0.001 0.000 1.085 50 L CA 0.982 55.804 54.840 -0.030 0.000 0.755 50 L CB -0.118 41.944 42.059 0.006 0.000 0.904 50 L HN 0.573 nan 8.230 nan 0.000 0.435 51 E N 0.352 120.551 120.200 -0.002 0.000 2.077 51 E HA -0.198 4.148 4.350 -0.007 0.000 0.193 51 E C 2.163 178.762 176.600 -0.002 0.000 0.989 51 E CA 1.249 57.650 56.400 0.003 0.000 0.800 51 E CB -0.158 29.544 29.700 0.002 0.000 0.746 51 E HN 0.445 nan 8.360 nan 0.000 0.452 52 G N 1.262 110.058 108.800 -0.007 0.000 2.440 52 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.218 52 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.218 52 G C 1.591 176.489 174.900 -0.003 0.000 1.154 52 G CA 1.038 46.135 45.100 -0.005 0.000 0.767 52 G HN 0.269 nan 8.290 nan 0.000 0.552 53 I N 0.343 120.909 120.570 -0.006 0.000 2.226 53 I HA -0.138 4.027 4.170 -0.007 0.000 0.245 53 I C 2.651 178.770 176.117 0.002 0.000 1.100 53 I CA 1.480 62.782 61.300 0.003 0.000 1.374 53 I CB -0.203 37.803 38.000 0.011 0.000 1.057 53 I HN 0.276 nan 8.210 nan 0.000 0.413 54 E N 1.048 121.249 120.200 0.000 0.000 2.077 54 E HA -0.237 4.109 4.350 -0.007 0.000 0.193 54 E C 1.896 178.484 176.600 -0.019 0.000 0.989 54 E CA 1.315 57.705 56.400 -0.015 0.000 0.800 54 E CB 0.084 29.778 29.700 -0.009 0.000 0.746 54 E HN 0.434 nan 8.360 nan 0.000 0.452 55 N N 0.551 119.245 118.700 -0.010 0.000 2.142 55 N HA -0.115 4.621 4.740 -0.007 0.000 0.186 55 N C 1.637 177.143 175.510 -0.006 0.000 1.023 55 N CA 1.234 54.279 53.050 -0.008 0.000 0.852 55 N CB -0.504 37.981 38.487 -0.003 0.000 0.998 55 N HN 0.228 nan 8.380 nan 0.000 0.424 56 A N 1.442 124.261 122.820 -0.002 0.000 1.865 56 A HA -0.103 4.213 4.320 -0.007 0.000 0.217 56 A C 2.386 179.969 177.584 -0.002 0.000 1.191 56 A CA 1.098 53.136 52.037 0.002 0.000 0.623 56 A CB -0.899 18.106 19.000 0.008 0.000 0.826 56 A HN 0.222 nan 8.150 nan 0.000 0.444 57 L N 0.008 121.226 121.223 -0.008 0.000 2.017 57 L HA -0.248 4.087 4.340 -0.007 0.000 0.208 57 L C 2.738 179.594 176.870 -0.023 0.000 1.073 57 L CA 2.063 56.893 54.840 -0.016 0.000 0.745 57 L CB -0.504 41.536 42.059 -0.031 0.000 0.894 57 L HN 0.644 nan 8.230 nan 0.000 0.432 58 K N -0.166 120.216 120.400 -0.029 0.000 2.209 58 K HA -0.151 4.164 4.320 -0.007 0.000 0.204 58 K C 1.626 178.215 176.600 -0.018 0.000 1.048 58 K CA 1.866 58.135 56.287 -0.030 0.000 0.940 58 K CB -0.442 32.039 32.500 -0.032 0.000 0.729 58 K HN 0.390 nan 8.250 nan 0.000 0.451 59 T N -3.535 111.012 114.554 -0.011 0.000 3.040 59 T HA 0.429 4.775 4.350 -0.007 0.000 0.250 59 T C 1.062 175.761 174.700 -0.001 0.000 1.058 59 T CA 0.148 62.245 62.100 -0.005 0.000 0.988 59 T CB 0.337 69.204 68.868 -0.002 0.000 0.993 59 T HN 0.408 nan 8.240 nan 0.000 0.519 60 A N 1.024 123.843 122.820 -0.001 0.000 2.860 60 A HA -0.197 4.118 4.320 -0.007 0.000 0.267 60 A C 0.332 177.921 177.584 0.008 0.000 1.421 60 A CA 1.104 53.144 52.037 0.004 0.000 0.831 60 A CB -2.553 16.449 19.000 0.004 0.000 1.041 60 A HN 0.668 nan 8.150 nan 0.000 0.623 61 K N 0.294 120.698 120.400 0.008 0.000 2.231 61 K HA 0.479 4.794 4.320 -0.007 0.000 0.275 61 K C -0.029 176.581 176.600 0.016 0.000 1.105 61 K CA 0.331 56.625 56.287 0.012 0.000 0.931 61 K CB 0.999 33.505 32.500 0.010 0.000 1.296 61 K HN 0.825 nan 8.250 nan 0.000 0.446 62 V N -1.898 118.028 119.914 0.020 0.000 3.078 62 V HA 0.844 4.959 4.120 -0.007 0.000 0.311 62 V C 0.633 176.746 176.094 0.031 0.000 1.138 62 V CA -0.473 61.843 62.300 0.027 0.000 1.007 62 V CB 1.542 33.382 31.823 0.028 0.000 1.045 62 V HN 0.768 nan 8.190 nan 0.000 0.432 63 G N -0.415 108.410 108.800 0.041 0.000 2.141 63 G HA2 0.422 4.378 3.960 -0.007 0.000 0.231 63 G HA3 0.422 4.378 3.960 -0.007 0.000 0.231 63 G C 1.266 176.191 174.900 0.042 0.000 0.984 63 G CA 0.343 45.470 45.100 0.045 0.000 0.660 63 G HN 3.119 nan 8.290 nan 0.000 0.525 64 G N -1.548 107.276 108.800 0.039 0.000 2.354 64 G HA2 0.414 4.369 3.960 -0.007 0.000 0.582 64 G HA3 0.414 4.369 3.960 -0.007 0.000 0.582 64 G C -2.909 172.008 174.900 0.028 0.000 1.316 64 G CA -0.101 45.020 45.100 0.036 0.000 0.995 64 G HN 0.648 nan 8.290 nan 0.000 0.573 65 P HA 0.415 nan 4.420 nan 0.000 0.264 65 P C 0.855 178.166 177.300 0.019 0.000 1.193 65 P CA 2.039 65.153 63.100 0.023 0.000 0.763 65 P CB 1.104 32.818 31.700 0.023 0.000 0.810 66 A N 1.506 124.336 122.820 0.018 0.000 3.413 66 A HA -0.250 4.066 4.320 -0.007 0.000 0.268 66 A C 0.760 178.352 177.584 0.014 0.000 1.128 66 A CA 1.068 53.114 52.037 0.015 0.000 1.062 66 A CB -2.486 16.522 19.000 0.013 0.000 1.121 66 A HN 0.563 nan 8.150 nan 0.000 0.895 67 C N 0.059 119.368 119.300 0.016 0.000 2.605 67 C HA 0.647 5.102 4.460 -0.007 0.000 0.404 67 C C 0.557 175.555 174.990 0.014 0.000 1.284 67 C CA 0.525 59.552 59.018 0.015 0.000 2.199 67 C CB 0.791 28.542 27.740 0.019 0.000 2.647 67 C HN 0.756 nan 8.230 nan 0.000 0.604 68 K N 2.224 122.632 120.400 0.012 0.000 2.557 68 K HA 0.590 4.906 4.320 -0.007 0.000 0.261 68 K C -1.868 174.737 176.600 0.010 0.000 0.932 68 K CA -0.494 55.799 56.287 0.011 0.000 0.829 68 K CB 1.002 33.507 32.500 0.008 0.000 1.358 68 K HN 0.703 nan 8.250 nan 0.000 0.430 69 I N 4.971 125.547 120.570 0.010 0.000 2.371 69 I HA 0.268 4.433 4.170 -0.007 0.000 0.282 69 I C 0.129 176.251 176.117 0.007 0.000 1.031 69 I CA -0.776 60.530 61.300 0.010 0.000 1.180 69 I CB 1.427 39.434 38.000 0.012 0.000 1.336 69 I HN 0.549 nan 8.210 nan 0.000 0.467 70 M N 4.827 124.430 119.600 0.006 0.000 2.260 70 M HA 0.091 4.567 4.480 -0.007 0.000 0.348 70 M C 1.379 177.682 176.300 0.004 0.000 1.342 70 M CA 1.255 56.557 55.300 0.004 0.000 1.040 70 M CB 0.198 32.799 32.600 0.003 0.000 1.810 70 M HN 0.996 nan 8.290 nan 0.000 0.453 71 G N 1.983 110.784 108.800 0.002 0.000 2.234 71 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.235 71 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.235 71 G C 0.907 175.810 174.900 0.005 0.000 0.997 71 G CA -0.345 44.756 45.100 0.002 0.000 0.623 71 G HN 0.622 nan 8.290 nan 0.000 0.514 72 R N 0.980 121.485 120.500 0.007 0.000 2.310 72 R HA 0.194 4.529 4.340 -0.007 0.000 0.202 72 R C 0.498 176.802 176.300 0.006 0.000 0.933 72 R CA 0.307 56.414 56.100 0.011 0.000 1.054 72 R CB -0.057 30.252 30.300 0.014 0.000 0.985 72 R HN 0.597 nan 8.270 nan 0.000 0.489 73 E N 0.830 121.030 120.200 0.000 0.000 2.442 73 E HA 0.090 4.435 4.350 -0.007 0.000 0.262 73 E C -0.393 176.199 176.600 -0.013 0.000 1.004 73 E CA 0.600 56.995 56.400 -0.007 0.000 0.928 73 E CB 0.477 30.172 29.700 -0.009 0.000 0.937 73 E HN 0.015 nan 8.360 nan 0.000 0.446 74 L N 2.389 123.597 121.223 -0.025 0.000 2.438 74 L HA 0.319 4.655 4.340 -0.007 0.000 0.270 74 L C -1.000 175.826 176.870 -0.073 0.000 0.972 74 L CA -0.868 53.946 54.840 -0.043 0.000 0.831 74 L CB 1.988 44.022 42.059 -0.042 0.000 1.273 74 L HN 0.439 nan 8.230 nan 0.000 0.405 75 D N 4.765 125.111 120.400 -0.089 0.000 2.472 75 D HA 0.492 5.128 4.640 -0.007 0.000 0.234 75 D C -1.144 175.041 176.300 -0.193 0.000 1.088 75 D CA -0.021 53.915 54.000 -0.107 0.000 0.882 75 D CB 0.698 41.457 40.800 -0.068 0.000 1.037 75 D HN 0.275 nan 8.370 nan 0.000 0.520 76 L N 2.486 123.539 121.223 -0.283 0.000 2.362 76 L HA 0.343 4.678 4.340 -0.007 0.000 0.275 76 L C 0.048 176.654 176.870 -0.441 0.000 0.998 76 L CA -1.021 53.458 54.840 -0.601 0.000 0.820 76 L CB 2.107 43.661 42.059 -0.842 0.000 1.270 76 L HN 0.161 nan 8.230 nan 0.000 0.415 77 D N 2.943 123.114 120.400 -0.382 0.000 2.619 77 D HA 0.204 4.840 4.640 -0.007 0.000 0.224 77 D C 0.995 177.412 176.300 0.195 0.000 1.133 77 D CA 0.133 54.123 54.000 -0.016 0.000 1.017 77 D CB 0.310 41.174 40.800 0.106 0.000 1.077 77 D HN 0.408 nan 8.370 nan 0.000 0.503 78 I N 0.599 121.236 120.570 0.111 0.000 2.233 78 I HA -0.217 3.948 4.170 -0.007 0.000 0.243 78 I C 2.220 178.446 176.117 0.182 0.000 1.093 78 I CA 0.477 61.925 61.300 0.247 0.000 1.380 78 I CB 0.103 38.190 38.000 0.144 0.000 1.067 78 I HN 0.163 nan 8.210 nan 0.000 0.413 79 V N 1.007 120.985 119.914 0.106 0.000 2.427 79 V HA -0.183 3.933 4.120 -0.007 0.000 0.248 79 V C 2.547 178.690 176.094 0.082 0.000 1.051 79 V CA 2.083 64.432 62.300 0.081 0.000 1.048 79 V CB -1.314 30.538 31.823 0.049 0.000 0.666 79 V HN 0.576 nan 8.190 nan 0.000 0.456 80 G N -0.085 108.769 108.800 0.090 0.000 2.448 80 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.219 80 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.219 80 G C 1.126 176.077 174.900 0.085 0.000 1.127 80 G CA 0.606 45.754 45.100 0.079 0.000 0.766 80 G HN 0.542 nan 8.290 nan 0.000 0.552 81 N N 0.470 119.243 118.700 0.123 0.000 2.275 81 N HA 0.241 4.977 4.740 -0.007 0.000 0.236 81 N C 1.907 177.457 175.510 0.066 0.000 1.154 81 N CA 0.450 53.548 53.050 0.080 0.000 0.866 81 N CB 0.865 39.393 38.487 0.068 0.000 1.093 81 N HN 0.247 nan 8.380 nan 0.000 0.515 82 A N 1.101 123.972 122.820 0.084 0.000 1.978 82 A HA -0.151 4.165 4.320 -0.007 0.000 0.220 82 A C 2.067 179.691 177.584 0.068 0.000 1.170 82 A CA 1.137 53.232 52.037 0.096 0.000 0.636 82 A CB -0.063 18.992 19.000 0.093 0.000 0.810 82 A HN 0.156 nan 8.150 nan 0.000 0.448 83 E N -0.351 119.871 120.200 0.037 0.000 2.058 83 E HA -0.159 4.187 4.350 -0.007 0.000 0.194 83 E C 2.346 178.940 176.600 -0.009 0.000 0.997 83 E CA 1.428 57.837 56.400 0.016 0.000 0.801 83 E CB -0.460 29.243 29.700 0.006 0.000 0.746 83 E HN 0.582 nan 8.360 nan 0.000 0.450 84 S N 0.274 115.957 115.700 -0.028 0.000 2.371 84 S HA -0.059 4.407 4.470 -0.007 0.000 0.224 84 S C 2.132 176.682 174.600 -0.083 0.000 1.029 84 S CA 0.492 58.654 58.200 -0.063 0.000 0.978 84 S CB -0.122 63.024 63.200 -0.090 0.000 0.833 84 S HN 0.134 nan 8.310 nan 0.000 0.466 85 I N 1.699 122.232 120.570 -0.061 0.000 2.179 85 I HA -0.163 4.003 4.170 -0.007 0.000 0.242 85 I C 2.792 178.828 176.117 -0.134 0.000 1.088 85 I CA 1.160 62.417 61.300 -0.072 0.000 1.357 85 I CB -0.496 37.533 38.000 0.048 0.000 1.051 85 I HN 0.373 nan 8.210 nan 0.000 0.409 86 A N 0.685 123.493 122.820 -0.021 0.000 1.908 86 A HA -0.202 4.113 4.320 -0.007 0.000 0.218 86 A C 2.537 180.046 177.584 -0.125 0.000 1.181 86 A CA 1.996 54.020 52.037 -0.021 0.000 0.627 86 A CB -0.917 18.151 19.000 0.114 0.000 0.818 86 A HN 0.440 nan 8.150 nan 0.000 0.445 87 A N -0.187 122.581 122.820 -0.087 0.000 1.877 87 A HA 0.152 4.468 4.320 -0.007 0.000 0.216 87 A C 2.531 180.039 177.584 -0.127 0.000 1.186 87 A CA 2.203 54.187 52.037 -0.088 0.000 0.620 87 A CB -1.082 17.881 19.000 -0.062 0.000 0.822 87 A HN 1.091 nan 8.150 nan 0.000 0.443 88 A N -0.157 122.570 122.820 -0.153 0.000 1.902 88 A HA 0.148 4.463 4.320 -0.007 0.000 0.217 88 A C 2.517 179.962 177.584 -0.231 0.000 1.181 88 A CA 2.180 54.116 52.037 -0.168 0.000 0.623 88 A CB -1.050 17.853 19.000 -0.161 0.000 0.818 88 A HN 1.076 nan 8.150 nan 0.000 0.443 89 A N -0.196 122.394 122.820 -0.385 0.000 1.902 89 A HA -0.190 4.125 4.320 -0.007 0.000 0.217 89 A C 2.138 179.534 177.584 -0.313 0.000 1.181 89 A CA 2.059 53.773 52.037 -0.539 0.000 0.623 89 A CB -0.502 17.691 19.000 -1.346 0.000 0.818 89 A HN 0.563 nan 8.150 nan 0.000 0.443 90 K N -0.258 120.006 120.400 -0.226 0.000 2.103 90 K HA -0.198 4.117 4.320 -0.007 0.000 0.207 90 K C 1.899 178.446 176.600 -0.088 0.000 1.048 90 K CA 1.637 57.860 56.287 -0.106 0.000 0.930 90 K CB -0.171 32.289 32.500 -0.067 0.000 0.716 90 K HN 0.575 nan 8.250 nan 0.000 0.444 91 E N 0.193 120.332 120.200 -0.100 0.000 2.077 91 E HA -0.206 4.139 4.350 -0.007 0.000 0.193 91 E C 2.053 178.610 176.600 -0.072 0.000 0.989 91 E CA 1.500 57.854 56.400 -0.077 0.000 0.800 91 E CB -0.093 29.561 29.700 -0.077 0.000 0.746 91 E HN 0.467 nan 8.360 nan 0.000 0.452 92 M N 0.050 119.595 119.600 -0.092 0.000 2.200 92 M HA -0.093 4.383 4.480 -0.007 0.000 0.265 92 M C 2.277 178.541 176.300 -0.059 0.000 1.066 92 M CA 1.130 56.383 55.300 -0.077 0.000 1.127 92 M CB -0.105 32.438 32.600 -0.094 0.000 1.379 92 M HN 0.067 nan 8.290 nan 0.000 0.420 93 I N -0.004 120.532 120.570 -0.058 0.000 2.406 93 I HA -0.175 3.991 4.170 -0.007 0.000 0.249 93 I C 1.554 177.661 176.117 -0.016 0.000 1.122 93 I CA 0.339 61.624 61.300 -0.025 0.000 1.431 93 I CB -0.329 37.673 38.000 0.003 0.000 1.087 93 I HN 0.382 nan 8.210 nan 0.000 0.424 94 Q N 0.846 120.633 119.800 -0.021 0.000 2.454 94 Q HA 0.059 4.394 4.340 -0.007 0.000 0.247 94 Q C 0.697 176.687 176.000 -0.018 0.000 1.028 94 Q CA -0.070 55.725 55.803 -0.013 0.000 0.910 94 Q CB 1.337 30.065 28.738 -0.017 0.000 1.276 94 Q HN 0.023 nan 8.270 nan 0.000 0.489 95 V N 0.795 120.702 119.914 -0.012 0.000 2.436 95 V HA 0.024 4.140 4.120 -0.007 0.000 0.240 95 V C 0.994 177.078 176.094 -0.016 0.000 1.040 95 V CA 1.639 63.930 62.300 -0.016 0.000 1.052 95 V CB 0.351 32.167 31.823 -0.011 0.000 0.707 95 V HN 1.057 nan 8.190 nan 0.000 0.469 96 T N -2.264 112.283 114.554 -0.012 0.000 2.906 96 T HA 0.452 4.798 4.350 -0.007 0.000 0.295 96 T C -0.578 174.114 174.700 -0.014 0.000 1.075 96 T CA -0.713 61.379 62.100 -0.014 0.000 1.005 96 T CB 2.132 70.994 68.868 -0.011 0.000 1.136 96 T HN 0.167 nan 8.240 nan 0.000 0.498 97 E N 1.547 121.737 120.200 -0.017 0.000 2.481 97 E HA -0.007 4.339 4.350 -0.007 0.000 0.263 97 E C 0.028 176.619 176.600 -0.015 0.000 0.992 97 E CA 0.661 57.050 56.400 -0.017 0.000 0.938 97 E CB 0.141 29.830 29.700 -0.018 0.000 0.933 97 E HN 0.795 nan 8.360 nan 0.000 0.453 98 D N 1.005 121.396 120.400 -0.015 0.000 2.983 98 D HA -0.187 4.449 4.640 -0.007 0.000 0.225 98 D C 0.293 176.586 176.300 -0.012 0.000 1.174 98 D CA 1.459 55.450 54.000 -0.014 0.000 0.831 98 D CB -0.997 39.794 40.800 -0.015 0.000 1.104 98 D HN 0.577 nan 8.370 nan 0.000 0.421 99 D N 1.060 121.455 120.400 -0.009 0.000 2.376 99 D HA 0.070 4.706 4.640 -0.007 0.000 0.268 99 D C 1.072 177.370 176.300 -0.004 0.000 1.252 99 D CA -0.034 53.964 54.000 -0.004 0.000 1.041 99 D CB 0.318 41.120 40.800 0.003 0.000 1.109 99 D HN 0.002 nan 8.370 nan 0.000 0.552 100 D N -1.861 118.541 120.400 0.002 0.000 2.323 100 D HA -0.034 4.601 4.640 -0.007 0.000 0.239 100 D C -0.244 176.059 176.300 0.005 0.000 1.129 100 D CA -0.240 53.758 54.000 -0.003 0.000 0.865 100 D CB -1.154 39.643 40.800 -0.005 0.000 0.913 100 D HN 0.189 nan 8.370 nan 0.000 0.517 101 T N 1.742 116.303 114.554 0.012 0.000 2.853 101 T HA 0.110 4.455 4.350 -0.007 0.000 0.298 101 T C 0.096 174.797 174.700 0.002 0.000 0.978 101 T CA -0.162 61.949 62.100 0.018 0.000 1.152 101 T CB 0.348 69.225 68.868 0.014 0.000 0.914 101 T HN 0.130 nan 8.240 nan 0.000 0.539 102 N N 2.441 121.142 118.700 0.002 0.000 2.372 102 N HA 0.494 5.230 4.740 -0.007 0.000 0.285 102 N C -1.213 174.304 175.510 0.012 0.000 1.008 102 N CA -0.481 52.563 53.050 -0.010 0.000 0.880 102 N CB 2.224 40.688 38.487 -0.038 0.000 1.239 102 N HN 0.267 nan 8.380 nan 0.000 0.484 103 V N 1.374 121.300 119.914 0.021 0.000 2.443 103 V HA 0.340 4.456 4.120 -0.007 0.000 0.293 103 V C -0.170 175.948 176.094 0.040 0.000 1.021 103 V CA -0.709 61.626 62.300 0.058 0.000 0.848 103 V CB 1.934 33.813 31.823 0.093 0.000 0.998 103 V HN 0.621 nan 8.190 nan 0.000 0.424 104 E N 5.206 125.424 120.200 0.028 0.000 2.218 104 E HA 0.508 4.853 4.350 -0.007 0.000 0.263 104 E C -1.118 175.494 176.600 0.019 0.000 0.879 104 E CA -0.702 55.705 56.400 0.011 0.000 0.762 104 E CB 1.651 31.341 29.700 -0.017 0.000 1.166 104 E HN 0.632 nan 8.360 nan 0.000 0.415 105 L N 4.786 126.026 121.223 0.029 0.000 2.456 105 L HA 0.244 4.579 4.340 -0.007 0.000 0.272 105 L C -0.002 176.874 176.870 0.010 0.000 1.189 105 L CA 0.216 55.073 54.840 0.028 0.000 0.846 105 L CB 0.247 42.328 42.059 0.037 0.000 1.111 105 L HN 0.505 nan 8.230 nan 0.000 0.475 106 L N 1.125 122.351 121.223 0.005 0.000 2.327 106 L HA 0.526 4.861 4.340 -0.007 0.000 0.258 106 L C 0.801 177.674 176.870 0.006 0.000 1.024 106 L CA -0.694 54.147 54.840 0.002 0.000 0.825 106 L CB 1.824 43.880 42.059 -0.005 0.000 1.386 106 L HN 0.765 nan 8.230 nan 0.000 0.417 107 G N 0.620 109.424 108.800 0.007 0.000 2.356 107 G HA2 -0.081 3.875 3.960 -0.007 0.000 0.296 107 G HA3 -0.081 3.875 3.960 -0.007 0.000 0.296 107 G C 0.871 175.778 174.900 0.012 0.000 1.022 107 G CA 0.838 45.944 45.100 0.009 0.000 0.961 107 G HN 1.527 nan 8.290 nan 0.000 0.510 108 G N -1.499 107.308 108.800 0.013 0.000 2.225 108 G HA2 0.271 4.227 3.960 -0.007 0.000 0.267 108 G HA3 0.271 4.227 3.960 -0.007 0.000 0.267 108 G C 1.871 176.784 174.900 0.022 0.000 1.024 108 G CA 0.873 45.983 45.100 0.016 0.000 0.784 108 G HN 2.706 nan 8.290 nan 0.000 0.507 109 G N -1.425 107.389 108.800 0.024 0.000 2.176 109 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.232 109 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.232 109 G C 1.043 175.962 174.900 0.032 0.000 0.986 109 G CA 1.148 46.269 45.100 0.035 0.000 0.643 109 G HN 0.849 nan 8.290 nan 0.000 0.522 110 K N -0.772 119.639 120.400 0.019 0.000 2.137 110 K HA 0.168 4.483 4.320 -0.007 0.000 0.202 110 K C 1.340 177.936 176.600 -0.006 0.000 1.052 110 K CA 0.595 56.888 56.287 0.010 0.000 0.961 110 K CB 0.125 32.629 32.500 0.008 0.000 0.741 110 K HN 0.226 nan 8.250 nan 0.000 0.452 111 R N -0.542 119.951 120.500 -0.011 0.000 2.892 111 R HA 0.547 4.883 4.340 -0.007 0.000 0.265 111 R C -1.548 174.727 176.300 -0.041 0.000 1.025 111 R CA -0.601 55.478 56.100 -0.036 0.000 0.982 111 R CB 2.010 32.295 30.300 -0.024 0.000 1.185 111 R HN 0.081 nan 8.270 nan 0.000 0.484 112 A N 1.999 124.768 122.820 -0.085 0.000 2.398 112 A HA 0.493 4.809 4.320 -0.007 0.000 0.301 112 A C -1.610 175.923 177.584 -0.085 0.000 1.041 112 A CA -0.675 51.323 52.037 -0.065 0.000 0.711 112 A CB 1.340 20.309 19.000 -0.053 0.000 1.240 112 A HN 0.533 nan 8.150 nan 0.000 0.420 113 L N 3.533 124.722 121.223 -0.058 0.000 2.305 113 L HA 0.745 5.081 4.340 -0.007 0.000 0.281 113 L C -1.228 175.613 176.870 -0.049 0.000 1.085 113 L CA 0.086 54.870 54.840 -0.092 0.000 0.813 113 L CB 0.985 42.979 42.059 -0.109 0.000 1.157 113 L HN 0.430 nan 8.230 nan 0.000 0.436 114 V N 5.633 125.510 119.914 -0.060 0.000 2.577 114 V HA 0.436 4.552 4.120 -0.007 0.000 0.303 114 V C -0.503 175.586 176.094 -0.008 0.000 1.042 114 V CA -0.632 61.679 62.300 0.019 0.000 0.872 114 V CB 2.025 33.901 31.823 0.088 0.000 0.998 114 V HN 0.796 nan 8.190 nan 0.000 0.423 115 Q N 3.350 123.156 119.800 0.011 0.000 2.339 115 Q HA 0.539 4.875 4.340 -0.007 0.000 0.268 115 Q C -0.969 175.077 176.000 0.077 0.000 1.027 115 Q CA -0.595 55.217 55.803 0.016 0.000 0.759 115 Q CB 2.669 31.383 28.738 -0.040 0.000 1.244 115 Q HN 0.589 nan 8.270 nan 0.000 0.464 116 V N 4.711 124.720 119.914 0.158 0.000 2.686 116 V HA 0.198 4.314 4.120 -0.007 0.000 0.295 116 V C -1.796 174.462 176.094 0.274 0.000 1.055 116 V CA -1.322 61.115 62.300 0.227 0.000 1.050 116 V CB 0.594 32.627 31.823 0.349 0.000 0.984 116 V HN 0.635 nan 8.190 nan 0.000 0.482 117 P HA 0.140 nan 4.420 nan 0.000 0.271 117 P C 0.450 177.911 177.300 0.268 0.000 1.216 117 P CA -0.058 63.136 63.100 0.156 0.000 0.776 117 P CB 0.914 32.661 31.700 0.077 0.000 0.881 118 S N 2.398 118.227 115.700 0.215 0.000 2.419 118 S HA -0.128 4.338 4.470 -0.007 0.000 0.233 118 S C 2.043 176.801 174.600 0.263 0.000 1.016 118 S CA 1.355 59.728 58.200 0.288 0.000 0.974 118 S CB -0.796 62.477 63.200 0.122 0.000 0.786 118 S HN 0.657 nan 8.310 nan 0.000 0.492 119 A N 2.048 124.951 122.820 0.137 0.000 2.024 119 A HA -0.137 4.179 4.320 -0.007 0.000 0.220 119 A C 2.146 179.749 177.584 0.032 0.000 1.164 119 A CA 1.211 53.292 52.037 0.074 0.000 0.643 119 A CB -0.447 18.574 19.000 0.036 0.000 0.806 119 A HN 0.426 nan 8.150 nan 0.000 0.451 120 R N -1.813 118.678 120.500 -0.016 0.000 2.115 120 R HA -0.075 4.261 4.340 -0.007 0.000 0.230 120 R C 1.448 177.557 176.300 -0.319 0.000 1.111 120 R CA 1.546 57.511 56.100 -0.224 0.000 0.976 120 R CB -0.332 29.742 30.300 -0.376 0.000 0.870 120 R HN 0.623 nan 8.270 nan 0.000 0.445 121 F N 0.511 120.478 119.950 0.030 0.000 2.473 121 F HA -0.005 4.518 4.527 -0.007 0.000 0.294 121 F C 1.885 177.705 175.800 0.033 0.000 1.103 121 F CA 0.437 58.461 58.000 0.040 0.000 1.442 121 F CB -0.082 38.952 39.000 0.056 0.000 1.097 121 F HN -0.117 nan 8.300 nan 0.000 0.547 122 D N -0.057 120.444 120.400 0.169 0.000 2.133 122 D HA -0.157 4.479 4.640 -0.007 0.000 0.195 122 D C 1.900 178.236 176.300 0.061 0.000 0.997 122 D CA 1.323 55.383 54.000 0.101 0.000 0.840 122 D CB -0.285 40.557 40.800 0.069 0.000 0.947 122 D HN 0.157 nan 8.370 nan 0.000 0.452 123 V N -0.236 119.694 119.914 0.025 0.000 3.099 123 V HA 0.451 4.567 4.120 -0.007 0.000 0.356 123 V C -0.150 175.935 176.094 -0.015 0.000 1.364 123 V CA -0.064 62.237 62.300 0.002 0.000 1.229 123 V CB -0.229 31.587 31.823 -0.011 0.000 1.227 123 V HN 0.106 nan 8.190 nan 0.000 0.493 124 A N -0.461 122.359 122.820 -0.001 0.000 2.356 124 A HA 0.841 5.157 4.320 -0.007 0.000 0.323 124 A C 1.105 178.713 177.584 0.039 0.000 1.119 124 A CA 0.180 52.212 52.037 -0.008 0.000 0.790 124 A CB 1.788 20.756 19.000 -0.055 0.000 1.273 124 A HN 0.573 nan 8.150 nan 0.000 0.452 125 A N 0.980 123.813 122.820 0.022 0.000 1.929 125 A HA 0.257 4.572 4.320 -0.007 0.000 0.216 125 A C 1.048 178.669 177.584 0.061 0.000 1.176 125 A CA 2.069 54.126 52.037 0.034 0.000 0.628 125 A CB -0.319 18.687 19.000 0.011 0.000 0.816 125 A HN 0.957 nan 8.150 nan 0.000 0.444 126 E N -3.001 117.230 120.200 0.051 0.000 3.877 126 E HA 0.431 4.777 4.350 -0.007 0.000 0.125 126 E C 0.423 177.151 176.600 0.214 0.000 1.063 126 E CA 0.042 56.491 56.400 0.082 0.000 0.802 126 E CB -0.181 29.454 29.700 -0.108 0.000 1.933 126 E HN 0.357 nan 8.360 nan 0.000 0.413 127 Y N -1.631 118.789 120.300 0.201 0.000 2.471 127 Y HA 0.566 5.111 4.550 -0.007 0.000 0.249 127 Y C 1.291 177.379 175.900 0.313 0.000 1.116 127 Y CA -0.164 58.123 58.100 0.312 0.000 1.240 127 Y CB 0.253 38.811 38.460 0.163 0.000 1.251 127 Y HN 0.177 nan 8.280 nan 0.000 0.527 128 S N 1.075 116.724 115.700 -0.085 0.000 2.507 128 S HA -0.052 4.413 4.470 -0.007 0.000 0.235 128 S C 2.174 176.816 174.600 0.071 0.000 0.988 128 S CA 0.896 59.106 58.200 0.018 0.000 0.944 128 S CB -0.297 62.846 63.200 -0.096 0.000 0.762 128 S HN 0.673 nan 8.310 nan 0.000 0.526 129 A N 1.704 124.539 122.820 0.026 0.000 2.024 129 A HA 0.047 4.362 4.320 -0.007 0.000 0.220 129 A C 2.306 179.906 177.584 0.028 0.000 1.164 129 A CA 1.549 53.527 52.037 -0.099 0.000 0.643 129 A CB -0.913 17.833 19.000 -0.423 0.000 0.806 129 A HN 0.526 nan 8.150 nan 0.000 0.451 130 A N 0.567 123.572 122.820 0.309 0.000 1.845 130 A HA -0.065 4.250 4.320 -0.007 0.000 0.215 130 A C 0.437 178.123 177.584 0.171 0.000 1.195 130 A CA 1.752 54.007 52.037 0.362 0.000 0.616 130 A CB -1.533 17.737 19.000 0.450 0.000 0.832 130 A HN 0.498 nan 8.150 nan 0.000 0.443 131 P HA -0.081 nan 4.420 nan 0.000 0.217 131 P C 1.574 178.812 177.300 -0.105 0.000 1.151 131 P CA 0.900 63.998 63.100 -0.003 0.000 0.828 131 P CB -0.177 31.510 31.700 -0.021 0.000 0.788 132 L N -0.840 120.331 121.223 -0.087 0.000 2.027 132 L HA -0.101 4.235 4.340 -0.007 0.000 0.206 132 L C 2.721 179.561 176.870 -0.050 0.000 1.074 132 L CA 1.180 55.954 54.840 -0.110 0.000 0.745 132 L CB -1.165 40.849 42.059 -0.075 0.000 0.898 132 L HN -0.181 nan 8.230 nan 0.000 0.433 133 V N -0.510 119.389 119.914 -0.026 0.000 2.307 133 V HA -0.267 3.848 4.120 -0.007 0.000 0.245 133 V C 2.578 178.695 176.094 0.038 0.000 1.045 133 V CA 2.346 64.640 62.300 -0.011 0.000 1.024 133 V CB -0.723 31.082 31.823 -0.030 0.000 0.651 133 V HN 0.465 nan 8.190 nan 0.000 0.449 134 T N 0.420 115.019 114.554 0.074 0.000 2.746 134 T HA -0.166 4.180 4.350 -0.007 0.000 0.267 134 T C 2.060 176.879 174.700 0.198 0.000 1.039 134 T CA 1.664 63.866 62.100 0.171 0.000 1.142 134 T CB -0.442 68.511 68.868 0.141 0.000 0.866 134 T HN 0.566 nan 8.240 nan 0.000 0.444 135 A N 0.732 123.586 122.820 0.057 0.000 1.902 135 A HA -0.123 4.192 4.320 -0.007 0.000 0.217 135 A C 2.524 180.155 177.584 0.078 0.000 1.181 135 A CA 2.251 54.310 52.037 0.036 0.000 0.623 135 A CB -1.219 17.725 19.000 -0.093 0.000 0.818 135 A HN 0.470 nan 8.150 nan 0.000 0.443 136 T N -0.992 113.586 114.554 0.040 0.000 2.904 136 T HA 0.140 4.486 4.350 -0.007 0.000 0.267 136 T C 1.904 176.622 174.700 0.030 0.000 1.059 136 T CA 1.568 63.686 62.100 0.030 0.000 1.137 136 T CB -0.383 68.488 68.868 0.006 0.000 0.879 136 T HN 0.497 nan 8.240 nan 0.000 0.467 137 A N -0.157 122.682 122.820 0.033 0.000 1.929 137 A HA 0.155 4.470 4.320 -0.007 0.000 0.216 137 A C 1.888 179.402 177.584 -0.117 0.000 1.176 137 A CA 0.990 52.991 52.037 -0.061 0.000 0.628 137 A CB -0.834 18.108 19.000 -0.097 0.000 0.816 137 A HN 0.569 nan 8.150 nan 0.000 0.444 138 F N -0.499 119.445 119.950 -0.010 0.000 2.206 138 F HA -0.081 4.442 4.527 -0.007 0.000 0.298 138 F C 2.393 178.201 175.800 0.012 0.000 1.090 138 F CA 1.220 59.221 58.000 0.002 0.000 1.323 138 F CB -0.271 38.731 39.000 0.003 0.000 1.028 138 F HN 0.016 nan 8.300 nan 0.000 0.492 139 V N -0.068 119.949 119.914 0.172 0.000 2.255 139 V HA -0.343 3.772 4.120 -0.007 0.000 0.247 139 V C 2.230 178.360 176.094 0.060 0.000 1.051 139 V CA 2.065 64.427 62.300 0.103 0.000 1.018 139 V CB -0.738 31.127 31.823 0.068 0.000 0.641 139 V HN 0.357 nan 8.190 nan 0.000 0.445 140 Q N -0.463 119.348 119.800 0.019 0.000 2.084 140 Q HA -0.159 4.176 4.340 -0.007 0.000 0.202 140 Q C 2.422 178.404 176.000 -0.031 0.000 0.978 140 Q CA 1.681 57.477 55.803 -0.012 0.000 0.844 140 Q CB -0.422 28.295 28.738 -0.035 0.000 0.898 140 Q HN 0.681 nan 8.270 nan 0.000 0.426 141 A N 1.030 123.807 122.820 -0.072 0.000 1.908 141 A HA -0.195 4.120 4.320 -0.007 0.000 0.218 141 A C 2.052 179.615 177.584 -0.034 0.000 1.181 141 A CA 1.295 53.266 52.037 -0.110 0.000 0.627 141 A CB -0.680 18.171 19.000 -0.249 0.000 0.818 141 A HN 0.307 nan 8.150 nan 0.000 0.445 142 I N -0.418 120.192 120.570 0.067 0.000 2.179 142 I HA -0.263 3.902 4.170 -0.007 0.000 0.242 142 I C 2.298 178.532 176.117 0.195 0.000 1.088 142 I CA 1.370 62.784 61.300 0.189 0.000 1.357 142 I CB -0.375 37.775 38.000 0.249 0.000 1.051 142 I HN 0.291 nan 8.210 nan 0.000 0.409 143 I N 0.950 121.589 120.570 0.115 0.000 2.208 143 I HA -0.323 3.843 4.170 -0.007 0.000 0.245 143 I C 2.177 178.327 176.117 0.054 0.000 1.097 143 I CA 1.423 62.780 61.300 0.094 0.000 1.363 143 I CB -0.503 37.524 38.000 0.045 0.000 1.051 143 I HN 0.323 nan 8.210 nan 0.000 0.413 144 N N 0.320 119.018 118.700 -0.003 0.000 2.216 144 N HA -0.183 4.553 4.740 -0.007 0.000 0.183 144 N C 1.779 177.224 175.510 -0.108 0.000 1.017 144 N CA 0.942 53.964 53.050 -0.048 0.000 0.861 144 N CB -0.317 38.130 38.487 -0.066 0.000 0.986 144 N HN 0.284 nan 8.380 nan 0.000 0.428 145 E N 0.212 120.294 120.200 -0.195 0.000 2.070 145 E HA -0.110 4.235 4.350 -0.007 0.000 0.197 145 E C 0.631 176.880 176.600 -0.585 0.000 1.004 145 E CA 1.457 57.563 56.400 -0.490 0.000 0.805 145 E CB -0.183 29.049 29.700 -0.781 0.000 0.744 145 E HN 0.393 nan 8.360 nan 0.000 0.451 146 F N -0.528 119.424 119.950 0.003 0.000 2.678 146 F HA 0.256 4.778 4.527 -0.007 0.000 0.305 146 F C 0.359 176.163 175.800 0.006 0.000 1.090 146 F CA 0.172 58.176 58.000 0.007 0.000 1.272 146 F CB 0.294 39.302 39.000 0.013 0.000 1.060 146 F HN -0.126 nan 8.300 nan 0.000 0.576 147 D N 1.211 121.671 120.400 0.099 0.000 2.723 147 D HA -0.177 4.458 4.640 -0.007 0.000 0.236 147 D C -0.364 175.992 176.300 0.094 0.000 1.138 147 D CA 0.144 54.185 54.000 0.069 0.000 0.676 147 D CB -1.040 39.789 40.800 0.048 0.000 1.069 147 D HN -0.018 nan 8.370 nan 0.000 0.430 148 V N 0.974 120.960 119.914 0.119 0.000 2.617 148 V HA 0.089 4.204 4.120 -0.007 0.000 0.304 148 V C 1.433 177.556 176.094 0.048 0.000 1.040 148 V CA 0.506 62.862 62.300 0.093 0.000 1.149 148 V CB 0.986 32.867 31.823 0.097 0.000 0.914 148 V HN 0.524 nan 8.190 nan 0.000 0.487 149 S N 5.308 121.038 115.700 0.050 0.000 2.603 149 S HA 0.216 4.681 4.470 -0.007 0.000 0.268 149 S C 1.193 175.740 174.600 -0.090 0.000 1.317 149 S CA -0.027 58.181 58.200 0.014 0.000 1.012 149 S CB 0.731 64.010 63.200 0.131 0.000 0.926 149 S HN 0.785 nan 8.310 nan 0.000 0.539 150 M N 1.192 120.628 119.600 -0.273 0.000 2.143 150 M HA -0.175 4.301 4.480 -0.007 0.000 0.258 150 M C 1.037 177.098 176.300 -0.397 0.000 1.071 150 M CA 1.874 56.935 55.300 -0.397 0.000 1.088 150 M CB -0.457 31.785 32.600 -0.597 0.000 1.360 150 M HN 0.892 nan 8.290 nan 0.000 0.404 151 Y N 0.047 120.354 120.300 0.013 0.000 2.352 151 Y HA -0.158 4.388 4.550 -0.007 0.000 0.292 151 Y C 1.893 177.800 175.900 0.011 0.000 1.136 151 Y CA 1.060 59.167 58.100 0.010 0.000 1.227 151 Y CB -0.513 37.952 38.460 0.008 0.000 0.991 151 Y HN 0.337 nan 8.280 nan 0.000 0.545 152 D N -1.317 119.148 120.400 0.109 0.000 2.423 152 D HA 0.180 4.816 4.640 -0.007 0.000 0.208 152 D C 2.059 178.383 176.300 0.041 0.000 1.068 152 D CA 0.725 54.771 54.000 0.077 0.000 0.860 152 D CB -0.136 40.710 40.800 0.077 0.000 0.992 152 D HN 0.233 nan 8.370 nan 0.000 0.504 153 A N 1.618 124.449 122.820 0.017 0.000 2.067 153 A HA -0.203 4.113 4.320 -0.007 0.000 0.219 153 A C 1.804 179.401 177.584 0.021 0.000 1.158 153 A CA 1.494 53.541 52.037 0.017 0.000 0.661 153 A CB -0.850 18.148 19.000 -0.003 0.000 0.801 153 A HN 0.394 nan 8.150 nan 0.000 0.452 154 N N -0.951 117.761 118.700 0.019 0.000 2.381 154 N HA -0.126 4.609 4.740 -0.007 0.000 0.182 154 N C 1.389 176.917 175.510 0.030 0.000 1.025 154 N CA 1.407 54.470 53.050 0.023 0.000 0.888 154 N CB -0.335 38.164 38.487 0.021 0.000 0.965 154 N HN 0.278 nan 8.380 nan 0.000 0.438 155 M N 0.303 119.922 119.600 0.031 0.000 2.229 155 M HA 0.019 4.495 4.480 -0.007 0.000 0.264 155 M C 1.711 178.029 176.300 0.030 0.000 1.063 155 M CA 0.681 55.999 55.300 0.029 0.000 1.114 155 M CB -0.588 32.027 32.600 0.025 0.000 1.387 155 M HN 0.134 nan 8.290 nan 0.000 0.420 156 V N 0.385 120.320 119.914 0.034 0.000 2.358 156 V HA -0.235 3.880 4.120 -0.007 0.000 0.246 156 V C 2.462 178.584 176.094 0.046 0.000 1.047 156 V CA 1.689 64.015 62.300 0.043 0.000 1.035 156 V CB -0.841 31.017 31.823 0.058 0.000 0.658 156 V HN 0.349 nan 8.190 nan 0.000 0.452 157 K N 1.802 122.228 120.400 0.043 0.000 2.032 157 K HA -0.151 4.165 4.320 -0.007 0.000 0.209 157 K C 2.014 178.643 176.600 0.048 0.000 1.048 157 K CA 2.112 58.426 56.287 0.045 0.000 0.927 157 K CB -0.835 31.690 32.500 0.042 0.000 0.712 157 K HN 0.363 nan 8.250 nan 0.000 0.441 158 A N 0.397 123.245 122.820 0.045 0.000 1.930 158 A HA 0.033 4.349 4.320 -0.007 0.000 0.217 158 A C 2.375 179.985 177.584 0.045 0.000 1.175 158 A CA 1.892 53.958 52.037 0.049 0.000 0.627 158 A CB -0.989 18.035 19.000 0.041 0.000 0.815 158 A HN 0.461 nan 8.150 nan 0.000 0.443 159 A N -0.661 122.181 122.820 0.036 0.000 1.969 159 A HA 0.066 4.382 4.320 -0.007 0.000 0.218 159 A C 2.197 179.796 177.584 0.025 0.000 1.169 159 A CA 1.757 53.811 52.037 0.029 0.000 0.635 159 A CB -0.648 18.366 19.000 0.023 0.000 0.810 159 A HN 0.344 nan 8.150 nan 0.000 0.445 160 V N -1.339 118.591 119.914 0.027 0.000 2.302 160 V HA -0.064 4.052 4.120 -0.007 0.000 0.243 160 V C 2.099 178.191 176.094 -0.004 0.000 1.036 160 V CA 1.821 64.127 62.300 0.010 0.000 1.020 160 V CB -0.331 31.506 31.823 0.024 0.000 0.657 160 V HN 0.491 nan 8.190 nan 0.000 0.453 161 L N -0.723 120.508 121.223 0.013 0.000 2.766 161 L HA 0.582 4.917 4.340 -0.007 0.000 0.242 161 L C 0.916 177.857 176.870 0.119 0.000 1.136 161 L CA 1.171 56.011 54.840 -0.000 0.000 0.933 161 L CB 0.047 42.077 42.059 -0.048 0.000 1.241 161 L HN 0.470 nan 8.230 nan 0.000 0.522 162 G N 0.419 109.282 108.800 0.105 0.000 2.498 162 G HA2 -0.359 3.596 3.960 -0.007 0.000 0.245 162 G HA3 -0.359 3.596 3.960 -0.007 0.000 0.245 162 G C 0.732 175.714 174.900 0.137 0.000 1.204 162 G CA 0.213 45.385 45.100 0.119 0.000 0.933 162 G HN 0.227 nan 8.290 nan 0.000 0.574 163 R N -0.350 120.235 120.500 0.142 0.000 2.320 163 R HA 0.180 4.515 4.340 -0.007 0.000 0.211 163 R C 0.698 177.076 176.300 0.131 0.000 0.931 163 R CA -0.037 56.128 56.100 0.109 0.000 1.071 163 R CB -0.344 29.999 30.300 0.073 0.000 1.025 163 R HN 0.489 nan 8.270 nan 0.000 0.495 164 Y N 2.101 122.466 120.300 0.109 0.000 2.526 164 Y HA 0.075 4.620 4.550 -0.007 0.000 0.330 164 Y C -1.718 174.234 175.900 0.088 0.000 1.156 164 Y CA -1.689 56.488 58.100 0.128 0.000 1.419 164 Y CB 1.092 39.723 38.460 0.286 0.000 1.250 164 Y HN 0.034 nan 8.280 nan 0.000 0.540 165 P HA 0.020 nan 4.420 nan 0.000 0.280 165 P C 0.329 177.398 177.300 -0.386 0.000 1.431 165 P CA 0.171 62.621 63.100 -1.084 0.000 1.058 165 P CB 0.783 31.891 31.700 -0.987 0.000 1.521 166 Q N 2.139 121.826 119.800 -0.189 0.000 2.079 166 Q HA -0.055 4.281 4.340 -0.007 0.000 0.200 166 Q C 0.756 176.727 176.000 -0.049 0.000 0.974 166 Q CA 1.314 57.062 55.803 -0.092 0.000 0.840 166 Q CB -0.819 27.890 28.738 -0.049 0.000 0.898 166 Q HN 0.246 nan 8.270 nan 0.000 0.430 167 S N -1.079 114.619 115.700 -0.005 0.000 2.610 167 S HA 0.308 4.773 4.470 -0.007 0.000 0.273 167 S C 1.104 175.754 174.600 0.083 0.000 1.274 167 S CA -0.385 57.836 58.200 0.035 0.000 1.023 167 S CB 1.686 64.925 63.200 0.065 0.000 0.962 167 S HN 0.075 nan 8.310 nan 0.000 0.523 168 V N 1.292 121.243 119.914 0.062 0.000 2.515 168 V HA -0.068 4.048 4.120 -0.007 0.000 0.250 168 V C 1.249 177.386 176.094 0.072 0.000 1.058 168 V CA 1.560 63.914 62.300 0.090 0.000 1.064 168 V CB -1.007 30.824 31.823 0.013 0.000 0.675 168 V HN 0.833 nan 8.190 nan 0.000 0.461 169 E N -1.342 118.850 120.200 -0.014 0.000 2.267 169 E HA 0.299 4.645 4.350 -0.007 0.000 0.258 169 E C -1.152 175.410 176.600 -0.063 0.000 1.074 169 E CA -0.800 55.477 56.400 -0.206 0.000 0.915 169 E CB 0.524 30.144 29.700 -0.133 0.000 1.186 169 E HN 0.304 nan 8.360 nan 0.000 0.439 170 Y N 1.088 121.412 120.300 0.041 0.000 2.667 170 Y HA 0.168 4.713 4.550 -0.007 0.000 0.340 170 Y C 0.237 176.173 175.900 0.059 0.000 1.303 170 Y CA -0.296 57.836 58.100 0.053 0.000 1.769 170 Y CB -0.553 37.897 38.460 -0.018 0.000 1.804 170 Y HN 0.231 nan 8.280 nan 0.000 0.451 171 M N 2.241 121.951 119.600 0.184 0.000 2.194 171 M HA 0.411 4.886 4.480 -0.007 0.000 0.347 171 M C 1.070 177.433 176.300 0.104 0.000 1.439 171 M CA 0.933 56.299 55.300 0.109 0.000 1.131 171 M CB 0.161 32.807 32.600 0.077 0.000 1.733 171 M HN 0.860 nan 8.290 nan 0.000 0.467 172 G N 3.063 111.914 108.800 0.084 0.000 2.175 172 G HA2 -0.202 3.753 3.960 -0.007 0.000 0.244 172 G HA3 -0.202 3.753 3.960 -0.007 0.000 0.244 172 G C 0.134 175.077 174.900 0.071 0.000 0.982 172 G CA 0.078 45.219 45.100 0.068 0.000 0.641 172 G HN 1.152 nan 8.290 nan 0.000 0.527 173 A N -0.140 122.737 122.820 0.095 0.000 2.466 173 A HA 0.564 4.879 4.320 -0.007 0.000 0.238 173 A C 0.958 178.567 177.584 0.040 0.000 1.074 173 A CA 0.539 52.621 52.037 0.074 0.000 0.774 173 A CB 0.200 19.263 19.000 0.105 0.000 1.015 173 A HN 0.327 nan 8.150 nan 0.000 0.498 174 N N 0.352 119.058 118.700 0.010 0.000 2.328 174 N HA 0.228 4.963 4.740 -0.007 0.000 0.247 174 N C -0.467 175.019 175.510 -0.040 0.000 1.165 174 N CA 0.218 53.263 53.050 -0.009 0.000 0.873 174 N CB 0.078 38.556 38.487 -0.015 0.000 1.125 174 N HN 0.751 nan 8.380 nan 0.000 0.513 175 I N -2.763 117.787 120.570 -0.032 0.000 2.846 175 I HA 0.901 5.066 4.170 -0.007 0.000 0.307 175 I C -0.867 175.258 176.117 0.015 0.000 1.053 175 I CA -1.191 60.084 61.300 -0.043 0.000 1.050 175 I CB 2.297 40.250 38.000 -0.078 0.000 1.239 175 I HN -0.237 nan 8.210 nan 0.000 0.439 176 A N 2.493 125.335 122.820 0.036 0.000 2.515 176 A HA 0.915 5.230 4.320 -0.007 0.000 0.298 176 A C -0.505 177.148 177.584 0.115 0.000 1.059 176 A CA -0.352 51.720 52.037 0.059 0.000 0.698 176 A CB 1.788 20.800 19.000 0.019 0.000 1.289 176 A HN 0.957 nan 8.150 nan 0.000 0.404 177 T N -1.316 113.280 114.554 0.070 0.000 2.883 177 T HA 0.549 4.895 4.350 -0.007 0.000 0.296 177 T C 0.748 175.332 174.700 -0.193 0.000 1.117 177 T CA -0.632 61.518 62.100 0.084 0.000 1.006 177 T CB 1.288 70.245 68.868 0.148 0.000 1.191 177 T HN 0.418 nan 8.240 nan 0.000 0.508 178 M N 0.278 119.627 119.600 -0.417 0.000 2.419 178 M HA 0.232 4.707 4.480 -0.007 0.000 0.264 178 M C 0.368 176.545 176.300 -0.206 0.000 1.082 178 M CA 0.723 55.735 55.300 -0.480 0.000 1.119 178 M CB -0.210 31.937 32.600 -0.755 0.000 1.398 178 M HN 0.435 nan 8.290 nan 0.000 0.453 179 L N 0.247 121.371 121.223 -0.165 0.000 2.466 179 L HA 0.163 4.499 4.340 -0.007 0.000 0.257 179 L C 0.054 176.912 176.870 -0.019 0.000 1.189 179 L CA -0.303 54.439 54.840 -0.163 0.000 0.813 179 L CB 0.305 42.132 42.059 -0.387 0.000 1.118 179 L HN -0.002 nan 8.230 nan 0.000 0.471 180 D N -0.093 120.314 120.400 0.012 0.000 2.467 180 D HA 0.405 5.040 4.640 -0.007 0.000 0.245 180 D C -0.491 175.907 176.300 0.163 0.000 1.038 180 D CA -0.673 53.363 54.000 0.059 0.000 1.038 180 D CB 1.568 42.370 40.800 0.002 0.000 1.278 180 D HN 0.351 nan 8.370 nan 0.000 0.564 181 I N -1.231 119.366 120.570 0.045 0.000 2.754 181 I HA 0.232 4.398 4.170 -0.007 0.000 0.285 181 I C -1.581 174.574 176.117 0.063 0.000 1.166 181 I CA -1.130 60.171 61.300 0.002 0.000 1.417 181 I CB 0.497 38.366 38.000 -0.218 0.000 1.382 181 I HN 0.173 nan 8.210 nan 0.000 0.588 182 P HA -0.125 nan 4.420 nan 0.000 0.223 182 P C 1.094 178.404 177.300 0.016 0.000 1.151 182 P CA 1.261 64.391 63.100 0.050 0.000 0.787 182 P CB 0.087 31.737 31.700 -0.083 0.000 0.788 183 Q N -0.037 119.748 119.800 -0.024 0.000 2.364 183 Q HA -0.046 4.289 4.340 -0.007 0.000 0.207 183 Q C 1.723 177.701 176.000 -0.037 0.000 0.970 183 Q CA 1.106 56.892 55.803 -0.029 0.000 0.888 183 Q CB -0.470 28.245 28.738 -0.038 0.000 0.951 183 Q HN 0.324 nan 8.270 nan 0.000 0.469 184 K N -0.367 120.013 120.400 -0.034 0.000 2.444 184 K HA 0.060 4.376 4.320 -0.007 0.000 0.193 184 K C -0.488 176.079 176.600 -0.055 0.000 1.024 184 K CA -0.213 56.041 56.287 -0.054 0.000 1.077 184 K CB 0.303 32.765 32.500 -0.063 0.000 0.833 184 K HN 0.061 nan 8.250 nan 0.000 0.517 185 L N 2.068 123.278 121.223 -0.021 0.000 2.499 185 L HA -0.051 4.284 4.340 -0.007 0.000 0.273 185 L C 1.538 178.316 176.870 -0.153 0.000 1.195 185 L CA 0.736 55.559 54.840 -0.028 0.000 0.882 185 L CB 0.375 42.464 42.059 0.049 0.000 1.133 185 L HN 0.091 nan 8.230 nan 0.000 0.483 186 E N 1.967 121.973 120.200 -0.323 0.000 2.204 186 E HA 0.005 4.350 4.350 -0.007 0.000 0.195 186 E C 0.733 177.022 176.600 -0.518 0.000 0.990 186 E CA 0.870 56.985 56.400 -0.476 0.000 0.821 186 E CB 0.348 29.634 29.700 -0.691 0.000 0.750 186 E HN 0.790 nan 8.360 nan 0.000 0.477 187 G N 0.716 109.183 108.800 -0.554 0.000 2.677 187 G HA2 0.418 4.373 3.960 -0.007 0.000 0.291 187 G HA3 0.418 4.373 3.960 -0.007 0.000 0.291 187 G C -3.063 171.874 174.900 0.061 0.000 1.435 187 G CA -1.131 43.836 45.100 -0.222 0.000 0.826 187 G HN -0.231 nan 8.290 nan 0.000 0.491 188 P HA 0.337 nan 4.420 nan 0.000 0.269 188 P C 1.008 178.423 177.300 0.192 0.000 1.209 188 P CA 1.584 64.758 63.100 0.123 0.000 0.776 188 P CB 1.096 32.843 31.700 0.078 0.000 0.876 189 G N 0.938 109.831 108.800 0.154 0.000 2.179 189 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.260 189 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.260 189 G C 0.532 175.469 174.900 0.060 0.000 0.977 189 G CA -0.120 45.041 45.100 0.102 0.000 0.641 189 G HN 0.485 nan 8.290 nan 0.000 0.533 190 Y N 0.527 120.823 120.300 -0.006 0.000 2.466 190 Y HA 0.469 5.014 4.550 -0.008 0.000 0.272 190 Y C 2.664 178.541 175.900 -0.038 0.000 1.169 190 Y CA 1.131 59.213 58.100 -0.030 0.000 1.285 190 Y CB 0.100 38.538 38.460 -0.036 0.000 1.078 190 Y HN 0.407 nan 8.280 nan 0.000 0.523 191 A N -0.183 122.685 122.820 0.080 0.000 1.933 191 A HA -0.141 4.174 4.320 -0.007 0.000 0.218 191 A C 1.953 179.466 177.584 -0.120 0.000 1.175 191 A CA 1.321 53.356 52.037 -0.004 0.000 0.628 191 A CB -0.772 18.222 19.000 -0.010 0.000 0.814 191 A HN 0.479 nan 8.150 nan 0.000 0.444 192 L N -1.096 120.053 121.223 -0.124 0.000 2.552 192 L HA -0.015 4.320 4.340 -0.007 0.000 0.227 192 L C 2.376 179.168 176.870 -0.129 0.000 1.146 192 L CA 0.359 55.110 54.840 -0.149 0.000 0.858 192 L CB -0.242 41.740 42.059 -0.130 0.000 0.969 192 L HN 0.342 nan 8.230 nan 0.000 0.451 193 R N -0.681 119.755 120.500 -0.106 0.000 2.254 193 R HA 0.031 4.367 4.340 -0.007 0.000 0.195 193 R C 0.675 176.955 176.300 -0.034 0.000 0.957 193 R CA 0.060 56.110 56.100 -0.084 0.000 1.024 193 R CB -0.080 30.163 30.300 -0.096 0.000 0.952 193 R HN 0.108 nan 8.270 nan 0.000 0.484 194 N N 1.530 120.214 118.700 -0.027 0.000 3.298 194 N HA 0.185 4.920 4.740 -0.007 0.000 0.292 194 N C -1.282 174.185 175.510 -0.071 0.000 1.271 194 N CA 0.100 53.132 53.050 -0.030 0.000 1.184 194 N CB -0.059 38.421 38.487 -0.010 0.000 1.452 194 N HN 0.104 nan 8.380 nan 0.000 0.534 195 I N 1.667 122.186 120.570 -0.086 0.000 2.529 195 I HA 0.195 4.360 4.170 -0.007 0.000 0.284 195 I C -0.206 175.833 176.117 -0.131 0.000 1.088 195 I CA -0.845 60.394 61.300 -0.101 0.000 1.062 195 I CB 1.593 39.518 38.000 -0.125 0.000 1.218 195 I HN 0.057 nan 8.210 nan 0.000 0.442 196 M N 4.931 124.390 119.600 -0.235 0.000 2.251 196 M HA 0.036 4.512 4.480 -0.007 0.000 0.343 196 M C 1.000 177.172 176.300 -0.214 0.000 1.245 196 M CA 0.607 55.711 55.300 -0.326 0.000 1.061 196 M CB 1.108 33.294 32.600 -0.691 0.000 1.723 196 M HN 0.481 nan 8.290 nan 0.000 0.449 197 V N 3.808 123.644 119.914 -0.130 0.000 2.282 197 V HA -0.344 3.771 4.120 -0.007 0.000 0.249 197 V C 1.845 177.908 176.094 -0.052 0.000 1.057 197 V CA 2.114 64.374 62.300 -0.067 0.000 1.032 197 V CB -0.840 30.971 31.823 -0.019 0.000 0.645 197 V HN 0.860 nan 8.190 nan 0.000 0.447 198 N N -0.782 117.873 118.700 -0.075 0.000 2.205 198 N HA -0.165 4.570 4.740 -0.007 0.000 0.186 198 N C 1.704 177.245 175.510 0.053 0.000 1.015 198 N CA 1.315 54.357 53.050 -0.013 0.000 0.862 198 N CB -0.470 38.012 38.487 -0.008 0.000 0.986 198 N HN 0.573 nan 8.380 nan 0.000 0.429 199 H N 0.003 119.028 119.070 -0.075 0.000 2.353 199 H HA 0.030 4.582 4.556 -0.007 0.000 0.300 199 H C 2.185 177.437 175.328 -0.126 0.000 1.090 199 H CA 0.646 56.615 56.048 -0.131 0.000 1.327 199 H CB -0.568 29.067 29.762 -0.213 0.000 1.383 199 H HN -0.012 nan 8.280 nan 0.000 0.508 200 V N 0.177 120.100 119.914 0.015 0.000 2.358 200 V HA -0.173 3.942 4.120 -0.007 0.000 0.246 200 V C 2.651 178.750 176.094 0.008 0.000 1.047 200 V CA 1.254 63.540 62.300 -0.022 0.000 1.035 200 V CB -0.546 31.253 31.823 -0.040 0.000 0.658 200 V HN 0.195 nan 8.190 nan 0.000 0.452 201 V N 0.169 120.095 119.914 0.019 0.000 2.358 201 V HA -0.199 3.917 4.120 -0.007 0.000 0.246 201 V C 2.689 178.809 176.094 0.043 0.000 1.047 201 V CA 1.802 64.120 62.300 0.031 0.000 1.035 201 V CB -1.019 30.823 31.823 0.032 0.000 0.658 201 V HN 0.547 nan 8.190 nan 0.000 0.452 202 A N 0.220 123.071 122.820 0.051 0.000 1.883 202 A HA -0.173 4.142 4.320 -0.007 0.000 0.217 202 A C 2.401 180.024 177.584 0.065 0.000 1.186 202 A CA 2.226 54.297 52.037 0.058 0.000 0.624 202 A CB -0.813 18.225 19.000 0.063 0.000 0.822 202 A HN 0.582 nan 8.150 nan 0.000 0.444 203 A N -0.633 122.223 122.820 0.061 0.000 2.015 203 A HA -0.014 4.301 4.320 -0.007 0.000 0.219 203 A C 2.098 179.753 177.584 0.119 0.000 1.163 203 A CA 2.107 54.209 52.037 0.108 0.000 0.646 203 A CB -0.942 18.107 19.000 0.082 0.000 0.806 203 A HN 0.770 nan 8.150 nan 0.000 0.448 204 T N -3.003 111.602 114.554 0.085 0.000 3.105 204 T HA 0.449 4.795 4.350 -0.007 0.000 0.253 204 T C 0.523 175.264 174.700 0.069 0.000 1.047 204 T CA 0.184 62.335 62.100 0.084 0.000 0.944 204 T CB -0.533 68.375 68.868 0.067 0.000 1.016 204 T HN 0.548 nan 8.240 nan 0.000 0.544 205 L N 0.704 121.967 121.223 0.066 0.000 3.737 205 L HA -0.280 4.056 4.340 -0.007 0.000 0.418 205 L C 0.663 177.560 176.870 0.044 0.000 1.216 205 L CA 0.585 55.458 54.840 0.054 0.000 0.915 205 L CB -2.013 40.078 42.059 0.054 0.000 1.834 205 L HN 0.481 nan 8.230 nan 0.000 0.943 206 K N -1.769 118.657 120.400 0.042 0.000 3.274 206 K HA -0.219 4.097 4.320 -0.007 0.000 0.300 206 K C 0.515 177.135 176.600 0.033 0.000 1.230 206 K CA 1.162 57.469 56.287 0.035 0.000 0.884 206 K CB -0.989 31.530 32.500 0.032 0.000 1.242 206 K HN 0.580 nan 8.250 nan 0.000 0.467 207 N N 1.516 120.238 118.700 0.037 0.000 2.420 207 N HA 0.046 4.782 4.740 -0.007 0.000 0.262 207 N C 0.677 176.206 175.510 0.032 0.000 1.144 207 N CA 0.741 53.812 53.050 0.035 0.000 0.952 207 N CB 1.003 39.514 38.487 0.040 0.000 1.081 207 N HN 0.063 nan 8.380 nan 0.000 0.480 208 T N 4.463 119.033 114.554 0.026 0.000 2.652 208 T HA -0.126 4.220 4.350 -0.007 0.000 0.267 208 T C 1.968 176.681 174.700 0.021 0.000 1.039 208 T CA 1.148 63.260 62.100 0.019 0.000 1.153 208 T CB -0.091 68.783 68.868 0.009 0.000 0.863 208 T HN 0.480 nan 8.240 nan 0.000 0.428 209 L N 0.766 122.008 121.223 0.031 0.000 2.079 209 L HA -0.143 4.192 4.340 -0.007 0.000 0.210 209 L C 3.035 179.924 176.870 0.031 0.000 1.081 209 L CA 1.113 55.975 54.840 0.037 0.000 0.752 209 L CB -0.505 41.592 42.059 0.063 0.000 0.896 209 L HN 0.236 nan 8.230 nan 0.000 0.433 210 Q N -0.519 119.302 119.800 0.035 0.000 2.137 210 Q HA -0.052 4.284 4.340 -0.007 0.000 0.198 210 Q C 2.470 178.492 176.000 0.036 0.000 0.960 210 Q CA 1.379 57.206 55.803 0.040 0.000 0.847 210 Q CB -0.278 28.491 28.738 0.051 0.000 0.915 210 Q HN 0.514 nan 8.270 nan 0.000 0.448 211 A N 1.571 124.408 122.820 0.029 0.000 1.883 211 A HA -0.146 4.170 4.320 -0.007 0.000 0.217 211 A C 2.368 179.955 177.584 0.004 0.000 1.186 211 A CA 2.097 54.145 52.037 0.018 0.000 0.624 211 A CB -0.749 18.261 19.000 0.018 0.000 0.822 211 A HN 0.363 nan 8.150 nan 0.000 0.444 212 A N -0.260 122.561 122.820 0.003 0.000 1.877 212 A HA 0.137 4.453 4.320 -0.007 0.000 0.216 212 A C 2.531 180.107 177.584 -0.013 0.000 1.186 212 A CA 2.289 54.320 52.037 -0.010 0.000 0.620 212 A CB -1.071 17.924 19.000 -0.009 0.000 0.822 212 A HN 1.091 nan 8.150 nan 0.000 0.443 213 A N -0.589 122.232 122.820 0.002 0.000 1.877 213 A HA -0.022 4.293 4.320 -0.007 0.000 0.216 213 A C 2.143 179.729 177.584 0.003 0.000 1.186 213 A CA 1.744 53.783 52.037 0.004 0.000 0.620 213 A CB -0.685 18.326 19.000 0.018 0.000 0.822 213 A HN 0.691 nan 8.150 nan 0.000 0.443 214 L N -0.169 121.062 121.223 0.013 0.000 2.046 214 L HA -0.109 4.226 4.340 -0.007 0.000 0.208 214 L C 2.607 179.461 176.870 -0.027 0.000 1.077 214 L CA 2.598 57.442 54.840 0.008 0.000 0.747 214 L CB -0.801 41.270 42.059 0.020 0.000 0.896 214 L HN 0.356 nan 8.230 nan 0.000 0.432 215 S N -1.700 113.978 115.700 -0.035 0.000 2.356 215 S HA -0.192 4.274 4.470 -0.007 0.000 0.223 215 S C 1.902 176.459 174.600 -0.071 0.000 1.032 215 S CA 1.847 60.012 58.200 -0.058 0.000 1.005 215 S CB -0.446 62.721 63.200 -0.054 0.000 0.867 215 S HN 0.665 nan 8.310 nan 0.000 0.449 216 T N 2.381 116.895 114.554 -0.066 0.000 2.746 216 T HA 0.002 4.348 4.350 -0.007 0.000 0.267 216 T C 1.729 176.387 174.700 -0.070 0.000 1.039 216 T CA 1.514 63.563 62.100 -0.086 0.000 1.142 216 T CB -0.407 68.418 68.868 -0.073 0.000 0.866 216 T HN 0.380 nan 8.240 nan 0.000 0.444 217 I N 0.661 121.206 120.570 -0.043 0.000 2.163 217 I HA -0.168 3.997 4.170 -0.007 0.000 0.243 217 I C 2.272 178.363 176.117 -0.042 0.000 1.085 217 I CA 1.286 62.569 61.300 -0.029 0.000 1.347 217 I CB -0.359 37.635 38.000 -0.010 0.000 1.044 217 I HN 0.197 nan 8.210 nan 0.000 0.408 218 L N -0.156 121.030 121.223 -0.060 0.000 2.017 218 L HA -0.194 4.142 4.340 -0.007 0.000 0.208 218 L C 2.675 179.489 176.870 -0.094 0.000 1.073 218 L CA 1.242 56.033 54.840 -0.081 0.000 0.745 218 L CB -0.603 41.395 42.059 -0.102 0.000 0.894 218 L HN 0.235 nan 8.230 nan 0.000 0.432 219 E N -0.149 119.987 120.200 -0.106 0.000 2.047 219 E HA -0.189 4.156 4.350 -0.007 0.000 0.191 219 E C 2.271 178.795 176.600 -0.128 0.000 0.987 219 E CA 1.032 57.349 56.400 -0.138 0.000 0.799 219 E CB -0.106 29.500 29.700 -0.157 0.000 0.752 219 E HN 0.470 nan 8.360 nan 0.000 0.449 220 Q N -0.068 119.677 119.800 -0.090 0.000 2.172 220 Q HA -0.042 4.293 4.340 -0.007 0.000 0.200 220 Q C 2.158 178.232 176.000 0.125 0.000 0.964 220 Q CA 1.010 56.806 55.803 -0.012 0.000 0.855 220 Q CB -0.483 28.273 28.738 0.031 0.000 0.918 220 Q HN 0.247 nan 8.270 nan 0.000 0.444 221 T N 1.453 116.050 114.554 0.071 0.000 2.788 221 T HA -0.103 4.242 4.350 -0.007 0.000 0.268 221 T C 1.889 176.633 174.700 0.073 0.000 1.044 221 T CA 1.319 63.473 62.100 0.091 0.000 1.139 221 T CB -0.171 68.689 68.868 -0.013 0.000 0.867 221 T HN 0.404 nan 8.240 nan 0.000 0.454 222 A N 1.954 124.749 122.820 -0.041 0.000 1.933 222 A HA -0.072 4.244 4.320 -0.007 0.000 0.218 222 A C 2.238 179.730 177.584 -0.153 0.000 1.175 222 A CA 1.289 53.259 52.037 -0.112 0.000 0.628 222 A CB -0.551 18.322 19.000 -0.211 0.000 0.814 222 A HN 0.312 nan 8.150 nan 0.000 0.444 223 M N -1.396 118.083 119.600 -0.201 0.000 2.279 223 M HA -0.069 4.406 4.480 -0.007 0.000 0.264 223 M C 1.771 177.831 176.300 -0.401 0.000 1.062 223 M CA 1.085 56.150 55.300 -0.391 0.000 1.099 223 M CB -1.548 30.661 32.600 -0.651 0.000 1.394 223 M HN 0.458 nan 8.290 nan 0.000 0.426 224 F N 0.596 120.438 119.950 -0.180 0.000 2.163 224 F HA -0.120 4.402 4.527 -0.007 0.000 0.297 224 F C 2.572 178.328 175.800 -0.074 0.000 1.094 224 F CA 1.380 59.321 58.000 -0.100 0.000 1.290 224 F CB -0.506 38.462 39.000 -0.054 0.000 1.017 224 F HN 0.255 nan 8.300 nan 0.000 0.483 225 E N 0.161 120.419 120.200 0.097 0.000 2.106 225 E HA -0.209 4.137 4.350 -0.007 0.000 0.192 225 E C 2.042 178.644 176.600 0.003 0.000 0.984 225 E CA 1.070 57.498 56.400 0.048 0.000 0.806 225 E CB -0.124 29.590 29.700 0.024 0.000 0.750 225 E HN 0.357 nan 8.360 nan 0.000 0.458 226 M N -1.089 118.471 119.600 -0.066 0.000 2.557 226 M HA 0.061 4.536 4.480 -0.007 0.000 0.259 226 M C 1.437 177.703 176.300 -0.057 0.000 1.086 226 M CA 0.973 56.230 55.300 -0.072 0.000 1.096 226 M CB 0.576 33.072 32.600 -0.172 0.000 1.424 226 M HN 0.381 nan 8.290 nan 0.000 0.488 227 G N 0.059 108.816 108.800 -0.071 0.000 2.205 227 G HA2 -0.267 3.688 3.960 -0.007 0.000 0.261 227 G HA3 -0.267 3.688 3.960 -0.007 0.000 0.261 227 G C 0.506 175.338 174.900 -0.114 0.000 0.980 227 G CA 0.503 45.569 45.100 -0.057 0.000 0.632 227 G HN 0.399 nan 8.290 nan 0.000 0.533 228 D N 0.610 120.883 120.400 -0.212 0.000 2.178 228 D HA 0.169 4.804 4.640 -0.007 0.000 0.201 228 D C 2.253 178.367 176.300 -0.310 0.000 0.980 228 D CA 1.424 55.277 54.000 -0.245 0.000 0.842 228 D CB -0.301 40.297 40.800 -0.336 0.000 0.948 228 D HN 0.818 nan 8.370 nan 0.000 0.472 229 A N 0.686 123.147 122.820 -0.599 0.000 2.929 229 A HA 0.359 4.675 4.320 -0.007 0.000 0.279 229 A C 0.015 177.399 177.584 -0.334 0.000 1.418 229 A CA -0.223 51.413 52.037 -0.670 0.000 1.035 229 A CB -0.061 17.924 19.000 -1.692 0.000 1.047 229 A HN -0.053 nan 8.150 nan 0.000 0.609 230 V N -0.481 119.398 119.914 -0.060 0.000 2.555 230 V HA 0.741 4.856 4.120 -0.007 0.000 0.302 230 V C 1.035 177.213 176.094 0.140 0.000 1.038 230 V CA 0.398 62.735 62.300 0.061 0.000 0.887 230 V CB 0.855 32.709 31.823 0.053 0.000 0.991 230 V HN 1.219 nan 8.190 nan 0.000 0.434 231 G N 4.266 113.159 108.800 0.155 0.000 2.514 231 G HA2 -0.099 3.856 3.960 -0.007 0.000 0.265 231 G HA3 -0.099 3.856 3.960 -0.007 0.000 0.265 231 G C 1.115 176.099 174.900 0.141 0.000 1.150 231 G CA 0.302 45.485 45.100 0.139 0.000 0.959 231 G HN 1.608 nan 8.290 nan 0.000 0.556 232 A N -1.083 121.781 122.820 0.074 0.000 2.024 232 A HA 0.327 4.643 4.320 -0.007 0.000 0.220 232 A C 2.004 179.457 177.584 -0.218 0.000 1.164 232 A CA 2.525 54.494 52.037 -0.112 0.000 0.643 232 A CB -0.356 18.473 19.000 -0.285 0.000 0.806 232 A HN 0.918 nan 8.150 nan 0.000 0.451 233 F N -1.127 118.894 119.950 0.119 0.000 2.678 233 F HA 0.205 4.727 4.527 -0.008 0.000 0.305 233 F C 1.791 177.683 175.800 0.154 0.000 1.090 233 F CA 0.185 58.266 58.000 0.135 0.000 1.272 233 F CB 0.122 39.234 39.000 0.187 0.000 1.060 233 F HN 0.313 nan 8.300 nan 0.000 0.576 234 E N 1.298 121.649 120.200 0.251 0.000 2.049 234 E HA -0.294 4.051 4.350 -0.007 0.000 0.198 234 E C 2.450 179.116 176.600 0.111 0.000 1.007 234 E CA 1.604 58.129 56.400 0.208 0.000 0.809 234 E CB -0.016 29.907 29.700 0.372 0.000 0.749 234 E HN 0.348 nan 8.360 nan 0.000 0.450 235 R N 0.006 120.401 120.500 -0.174 0.000 2.096 235 R HA -0.132 4.203 4.340 -0.007 0.000 0.235 235 R C 2.450 178.660 176.300 -0.150 0.000 1.127 235 R CA 1.494 57.275 56.100 -0.532 0.000 0.968 235 R CB -0.203 29.485 30.300 -1.020 0.000 0.861 235 R HN 0.292 nan 8.270 nan 0.000 0.440 236 M N -0.170 119.412 119.600 -0.030 0.000 2.117 236 M HA -0.206 4.270 4.480 -0.007 0.000 0.262 236 M C 1.813 178.135 176.300 0.036 0.000 1.065 236 M CA 1.651 56.958 55.300 0.012 0.000 1.114 236 M CB -0.159 32.474 32.600 0.055 0.000 1.361 236 M HN 0.319 nan 8.290 nan 0.000 0.408 237 H N -0.033 119.124 119.070 0.145 0.000 2.353 237 H HA -0.110 4.442 4.556 -0.007 0.000 0.300 237 H C 2.168 177.559 175.328 0.106 0.000 1.090 237 H CA 1.741 57.842 56.048 0.088 0.000 1.327 237 H CB -0.462 29.252 29.762 -0.080 0.000 1.383 237 H HN 0.411 nan 8.280 nan 0.000 0.508 238 L N 0.386 121.755 121.223 0.243 0.000 2.046 238 L HA -0.177 4.159 4.340 -0.007 0.000 0.208 238 L C 2.681 179.656 176.870 0.175 0.000 1.077 238 L CA 0.753 55.731 54.840 0.229 0.000 0.747 238 L CB -0.413 41.785 42.059 0.233 0.000 0.896 238 L HN 0.162 nan 8.230 nan 0.000 0.432 239 L N -0.654 120.666 121.223 0.161 0.000 2.131 239 L HA -0.137 4.199 4.340 -0.007 0.000 0.210 239 L C 2.577 179.628 176.870 0.303 0.000 1.092 239 L CA 1.211 56.204 54.840 0.256 0.000 0.759 239 L CB -0.954 41.214 42.059 0.182 0.000 0.903 239 L HN 0.321 nan 8.230 nan 0.000 0.435 240 G N -0.021 108.924 108.800 0.242 0.000 2.394 240 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.215 240 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.215 240 G C 1.532 176.482 174.900 0.082 0.000 1.165 240 G CA 0.495 45.750 45.100 0.257 0.000 0.784 240 G HN 0.200 nan 8.290 nan 0.000 0.535 241 L N 1.679 122.922 121.223 0.034 0.000 1.990 241 L HA -0.034 4.301 4.340 -0.007 0.000 0.213 241 L C 2.988 179.874 176.870 0.026 0.000 1.072 241 L CA 2.542 57.390 54.840 0.014 0.000 0.755 241 L CB -0.906 41.187 42.059 0.056 0.000 0.889 241 L HN 0.241 nan 8.230 nan 0.000 0.432 242 A N -1.753 121.099 122.820 0.052 0.000 1.855 242 A HA -0.214 4.102 4.320 -0.007 0.000 0.215 242 A C 2.140 179.640 177.584 -0.139 0.000 1.191 242 A CA 1.997 54.001 52.037 -0.056 0.000 0.613 242 A CB -1.075 17.885 19.000 -0.066 0.000 0.829 242 A HN 0.579 nan 8.150 nan 0.000 0.442 243 Y N -1.120 119.194 120.300 0.024 0.000 2.397 243 Y HA 0.004 4.550 4.550 -0.007 0.000 0.292 243 Y C 2.632 178.515 175.900 -0.028 0.000 1.115 243 Y CA 1.501 59.595 58.100 -0.009 0.000 1.208 243 Y CB 0.034 38.491 38.460 -0.006 0.000 1.046 243 Y HN 0.440 nan 8.280 nan 0.000 0.552 244 Q N -0.895 118.981 119.800 0.127 0.000 2.297 244 Q HA 0.038 4.374 4.340 -0.007 0.000 0.203 244 Q C 2.039 178.040 176.000 0.002 0.000 0.931 244 Q CA 1.046 56.879 55.803 0.050 0.000 0.885 244 Q CB 0.029 28.801 28.738 0.057 0.000 0.991 244 Q HN 0.469 nan 8.270 nan 0.000 0.498 245 G N -0.295 108.501 108.800 -0.008 0.000 2.709 245 G HA2 0.089 4.044 3.960 -0.007 0.000 0.208 245 G HA3 0.089 4.044 3.960 -0.007 0.000 0.208 245 G C 1.027 175.916 174.900 -0.017 0.000 1.129 245 G CA -0.122 44.964 45.100 -0.023 0.000 0.793 245 G HN 0.200 nan 8.290 nan 0.000 0.524 246 M N 0.491 120.074 119.600 -0.027 0.000 2.496 246 M HA 0.267 4.743 4.480 -0.007 0.000 0.330 246 M C 0.587 176.862 176.300 -0.042 0.000 1.133 246 M CA -0.308 54.974 55.300 -0.030 0.000 0.964 246 M CB 0.487 33.065 32.600 -0.036 0.000 1.401 246 M HN 0.130 nan 8.290 nan 0.000 0.520 247 N N 2.325 120.998 118.700 -0.045 0.000 2.725 247 N HA -0.150 4.585 4.740 -0.007 0.000 0.251 247 N C -0.442 175.000 175.510 -0.113 0.000 1.031 247 N CA 0.706 53.726 53.050 -0.051 0.000 0.720 247 N CB -0.570 37.916 38.487 -0.001 0.000 0.930 247 N HN 0.543 nan 8.380 nan 0.000 0.543 248 A N 0.855 123.526 122.820 -0.249 0.000 2.498 248 A HA 0.333 4.649 4.320 -0.007 0.000 0.239 248 A C 1.016 178.419 177.584 -0.301 0.000 1.068 248 A CA 0.659 52.455 52.037 -0.402 0.000 0.766 248 A CB 0.174 18.564 19.000 -1.017 0.000 1.003 248 A HN 0.571 nan 8.150 nan 0.000 0.497 249 D N 0.228 120.577 120.400 -0.085 0.000 3.039 249 D HA -0.218 4.417 4.640 -0.007 0.000 0.222 249 D C 0.530 176.670 176.300 -0.267 0.000 1.179 249 D CA 1.846 55.850 54.000 0.006 0.000 0.880 249 D CB -1.362 39.493 40.800 0.092 0.000 1.115 249 D HN 0.876 nan 8.370 nan 0.000 0.416 250 N N -1.736 116.651 118.700 -0.521 0.000 2.713 250 N HA -0.251 4.484 4.740 -0.007 0.000 0.251 250 N C 0.929 176.298 175.510 -0.236 0.000 1.117 250 N CA 0.991 53.652 53.050 -0.647 0.000 0.770 250 N CB -1.038 36.718 38.487 -1.218 0.000 1.137 250 N HN 0.389 nan 8.380 nan 0.000 0.566 251 L N -0.306 120.829 121.223 -0.146 0.000 2.017 251 L HA -0.018 4.317 4.340 -0.007 0.000 0.208 251 L C 2.024 178.863 176.870 -0.052 0.000 1.073 251 L CA 1.786 56.572 54.840 -0.091 0.000 0.745 251 L CB -0.791 41.202 42.059 -0.111 0.000 0.894 251 L HN 0.168 nan 8.230 nan 0.000 0.432 252 V N -0.627 119.269 119.914 -0.030 0.000 2.255 252 V HA -0.337 3.778 4.120 -0.007 0.000 0.247 252 V C 2.337 178.430 176.094 -0.002 0.000 1.051 252 V CA 2.198 64.486 62.300 -0.020 0.000 1.018 252 V CB -0.840 30.977 31.823 -0.010 0.000 0.641 252 V HN 0.505 nan 8.190 nan 0.000 0.445 253 F N 1.414 121.299 119.950 -0.108 0.000 2.063 253 F HA -0.276 4.247 4.527 -0.008 0.000 0.298 253 F C 2.252 177.998 175.800 -0.089 0.000 1.109 253 F CA 2.399 60.339 58.000 -0.099 0.000 1.212 253 F CB -0.374 38.547 39.000 -0.131 0.000 0.973 253 F HN 0.230 nan 8.300 nan 0.000 0.480 254 D N 0.146 120.624 120.400 0.131 0.000 2.144 254 D HA -0.128 4.507 4.640 -0.007 0.000 0.200 254 D C 2.417 178.703 176.300 -0.023 0.000 0.978 254 D CA 1.295 55.334 54.000 0.064 0.000 0.833 254 D CB -0.420 40.404 40.800 0.040 0.000 0.961 254 D HN 0.328 nan 8.370 nan 0.000 0.470 255 L N 0.100 121.302 121.223 -0.036 0.000 2.056 255 L HA -0.118 4.218 4.340 -0.007 0.000 0.207 255 L C 2.490 179.320 176.870 -0.068 0.000 1.078 255 L CA 0.518 55.336 54.840 -0.037 0.000 0.749 255 L CB -0.357 41.687 42.059 -0.025 0.000 0.901 255 L HN -0.066 nan 8.230 nan 0.000 0.433 256 V N 0.151 119.993 119.914 -0.120 0.000 2.343 256 V HA -0.315 3.801 4.120 -0.007 0.000 0.247 256 V C 2.583 178.568 176.094 -0.181 0.000 1.051 256 V CA 1.936 64.141 62.300 -0.159 0.000 1.036 256 V CB -0.543 31.148 31.823 -0.220 0.000 0.654 256 V HN 0.434 nan 8.190 nan 0.000 0.451 257 K N 0.465 120.722 120.400 -0.239 0.000 2.002 257 K HA -0.175 4.141 4.320 -0.007 0.000 0.209 257 K C 2.168 178.714 176.600 -0.090 0.000 1.048 257 K CA 1.652 57.822 56.287 -0.196 0.000 0.930 257 K CB -0.404 31.992 32.500 -0.172 0.000 0.714 257 K HN 0.412 nan 8.250 nan 0.000 0.438 258 A N 0.942 123.728 122.820 -0.056 0.000 2.070 258 A HA -0.117 4.199 4.320 -0.007 0.000 0.220 258 A C 1.439 179.009 177.584 -0.024 0.000 1.159 258 A CA 1.557 53.579 52.037 -0.025 0.000 0.656 258 A CB -0.244 18.751 19.000 -0.009 0.000 0.800 258 A HN 0.436 nan 8.150 nan 0.000 0.453 259 N N -1.396 117.283 118.700 -0.036 0.000 2.171 259 N HA 0.041 4.776 4.740 -0.007 0.000 0.212 259 N C 1.523 177.015 175.510 -0.030 0.000 1.184 259 N CA 0.733 53.770 53.050 -0.022 0.000 0.888 259 N CB 0.477 38.959 38.487 -0.009 0.000 1.038 259 N HN 0.421 nan 8.380 nan 0.000 0.517 260 G N 1.305 110.075 108.800 -0.050 0.000 2.448 260 G HA2 -0.176 3.779 3.960 -0.007 0.000 0.218 260 G HA3 -0.176 3.779 3.960 -0.007 0.000 0.218 260 G C 1.678 176.557 174.900 -0.033 0.000 1.135 260 G CA 0.582 45.651 45.100 -0.052 0.000 0.784 260 G HN 0.203 nan 8.290 nan 0.000 0.543 261 K N -0.188 120.196 120.400 -0.027 0.000 2.076 261 K HA 0.069 4.385 4.320 -0.007 0.000 0.204 261 K C 1.639 178.233 176.600 -0.010 0.000 1.051 261 K CA 1.198 57.474 56.287 -0.018 0.000 0.949 261 K CB 0.095 32.586 32.500 -0.014 0.000 0.726 261 K HN 0.263 nan 8.250 nan 0.000 0.443 262 E N -0.663 119.532 120.200 -0.008 0.000 2.743 262 E HA 0.111 4.456 4.350 -0.007 0.000 0.222 262 E C 0.097 176.697 176.600 0.001 0.000 0.959 262 E CA -0.393 56.005 56.400 -0.003 0.000 1.198 262 E CB 1.500 31.199 29.700 -0.001 0.000 1.100 262 E HN 0.192 nan 8.360 nan 0.000 0.518 263 G N 1.073 109.873 108.800 -0.000 0.000 2.547 263 G HA2 0.457 4.413 3.960 -0.007 0.000 0.291 263 G HA3 0.457 4.413 3.960 -0.007 0.000 0.291 263 G C 0.143 175.051 174.900 0.014 0.000 1.211 263 G CA 0.053 45.157 45.100 0.007 0.000 0.950 263 G HN 0.059 nan 8.290 nan 0.000 0.504 264 T N -3.944 110.625 114.554 0.025 0.000 2.804 264 T HA 0.385 4.731 4.350 -0.007 0.000 0.290 264 T C 1.158 175.893 174.700 0.059 0.000 1.099 264 T CA -0.160 61.961 62.100 0.035 0.000 1.011 264 T CB 1.209 70.095 68.868 0.030 0.000 1.291 264 T HN 0.236 nan 8.240 nan 0.000 0.523 265 V N 1.107 121.069 119.914 0.079 0.000 2.332 265 V HA -0.027 4.089 4.120 -0.007 0.000 0.248 265 V C 2.906 179.078 176.094 0.130 0.000 1.055 265 V CA 2.600 64.982 62.300 0.137 0.000 1.038 265 V CB -1.503 30.421 31.823 0.168 0.000 0.651 265 V HN 1.099 nan 8.190 nan 0.000 0.450 266 G N 0.236 109.085 108.800 0.083 0.000 2.418 266 G HA2 -0.278 3.677 3.960 -0.007 0.000 0.217 266 G HA3 -0.278 3.677 3.960 -0.007 0.000 0.217 266 G C 1.859 176.789 174.900 0.050 0.000 1.158 266 G CA 1.415 46.548 45.100 0.057 0.000 0.771 266 G HN 0.655 nan 8.290 nan 0.000 0.545 267 S N 0.250 115.979 115.700 0.049 0.000 2.387 267 S HA -0.055 4.411 4.470 -0.007 0.000 0.226 267 S C 2.292 176.924 174.600 0.052 0.000 1.026 267 S CA 1.187 59.411 58.200 0.040 0.000 0.972 267 S CB -0.449 62.768 63.200 0.029 0.000 0.814 267 S HN 0.108 nan 8.310 nan 0.000 0.477 268 V N 2.597 122.555 119.914 0.074 0.000 2.282 268 V HA -0.205 3.910 4.120 -0.007 0.000 0.249 268 V C 2.474 178.649 176.094 0.134 0.000 1.057 268 V CA 2.096 64.458 62.300 0.104 0.000 1.032 268 V CB -0.895 31.005 31.823 0.128 0.000 0.645 268 V HN 0.481 nan 8.190 nan 0.000 0.447 269 I N 0.350 120.995 120.570 0.124 0.000 2.163 269 I HA -0.297 3.869 4.170 -0.007 0.000 0.243 269 I C 2.689 178.822 176.117 0.028 0.000 1.085 269 I CA 1.690 63.008 61.300 0.030 0.000 1.347 269 I CB -0.628 37.316 38.000 -0.094 0.000 1.044 269 I HN 0.308 nan 8.210 nan 0.000 0.408 270 A N 0.382 123.218 122.820 0.025 0.000 1.883 270 A HA -0.268 4.048 4.320 -0.007 0.000 0.217 270 A C 1.962 179.562 177.584 0.028 0.000 1.186 270 A CA 2.278 54.324 52.037 0.015 0.000 0.624 270 A CB -0.684 18.326 19.000 0.017 0.000 0.822 270 A HN 0.360 nan 8.150 nan 0.000 0.444 271 D N -0.363 120.062 120.400 0.042 0.000 2.144 271 D HA -0.126 4.509 4.640 -0.007 0.000 0.199 271 D C 1.867 178.206 176.300 0.065 0.000 0.984 271 D CA 0.782 54.809 54.000 0.046 0.000 0.834 271 D CB -0.290 40.534 40.800 0.041 0.000 0.955 271 D HN 0.308 nan 8.370 nan 0.000 0.465 272 L N 0.771 122.046 121.223 0.087 0.000 2.027 272 L HA -0.113 4.222 4.340 -0.007 0.000 0.206 272 L C 2.115 179.082 176.870 0.161 0.000 1.074 272 L CA 1.204 56.120 54.840 0.127 0.000 0.745 272 L CB -0.675 41.478 42.059 0.157 0.000 0.898 272 L HN -0.070 nan 8.230 nan 0.000 0.433 273 V N 0.573 120.552 119.914 0.108 0.000 2.332 273 V HA -0.307 3.808 4.120 -0.007 0.000 0.248 273 V C 2.646 178.741 176.094 0.002 0.000 1.055 273 V CA 1.974 64.300 62.300 0.044 0.000 1.038 273 V CB -0.636 31.129 31.823 -0.096 0.000 0.651 273 V HN 0.540 nan 8.190 nan 0.000 0.450 274 E N 0.396 120.606 120.200 0.016 0.000 2.065 274 E HA -0.352 3.993 4.350 -0.007 0.000 0.201 274 E C 2.371 179.013 176.600 0.069 0.000 1.016 274 E CA 2.116 58.533 56.400 0.029 0.000 0.818 274 E CB -0.121 29.599 29.700 0.034 0.000 0.749 274 E HN 0.419 nan 8.360 nan 0.000 0.453 275 R N 0.549 121.116 120.500 0.112 0.000 2.075 275 R HA -0.042 4.293 4.340 -0.007 0.000 0.232 275 R C 2.056 178.510 176.300 0.257 0.000 1.126 275 R CA 1.809 58.009 56.100 0.168 0.000 0.963 275 R CB -0.879 29.511 30.300 0.151 0.000 0.858 275 R HN 0.229 nan 8.270 nan 0.000 0.435 276 A N 0.576 123.573 122.820 0.295 0.000 1.940 276 A HA -0.122 4.194 4.320 -0.007 0.000 0.219 276 A C 2.059 179.667 177.584 0.039 0.000 1.176 276 A CA 1.558 53.707 52.037 0.186 0.000 0.631 276 A CB -0.701 18.466 19.000 0.279 0.000 0.814 276 A HN 0.374 nan 8.150 nan 0.000 0.446 277 L N 0.149 121.390 121.223 0.030 0.000 2.027 277 L HA -0.116 4.220 4.340 -0.007 0.000 0.206 277 L C 2.361 179.254 176.870 0.040 0.000 1.074 277 L CA 2.599 57.449 54.840 0.018 0.000 0.745 277 L CB -0.689 41.382 42.059 0.020 0.000 0.898 277 L HN 0.628 nan 8.230 nan 0.000 0.433 278 E N -0.656 119.581 120.200 0.061 0.000 2.070 278 E HA -0.287 4.059 4.350 -0.007 0.000 0.197 278 E C 1.003 177.645 176.600 0.070 0.000 1.004 278 E CA 1.863 58.303 56.400 0.067 0.000 0.805 278 E CB -0.143 29.605 29.700 0.080 0.000 0.744 278 E HN 0.527 nan 8.360 nan 0.000 0.451 279 D N -1.095 119.360 120.400 0.091 0.000 2.349 279 D HA 0.087 4.723 4.640 -0.007 0.000 0.224 279 D C 0.986 177.293 176.300 0.011 0.000 1.029 279 D CA 0.941 54.992 54.000 0.085 0.000 0.879 279 D CB 0.426 41.336 40.800 0.183 0.000 0.906 279 D HN 0.454 nan 8.370 nan 0.000 0.528 280 G N 0.137 108.932 108.800 -0.008 0.000 2.148 280 G HA2 -0.328 3.627 3.960 -0.007 0.000 0.254 280 G HA3 -0.328 3.627 3.960 -0.007 0.000 0.254 280 G C 1.235 176.087 174.900 -0.081 0.000 0.981 280 G CA 0.476 45.557 45.100 -0.031 0.000 0.670 280 G HN 0.336 nan 8.290 nan 0.000 0.528 281 V N 0.631 120.454 119.914 -0.151 0.000 2.591 281 V HA 0.228 4.343 4.120 -0.007 0.000 0.249 281 V C 1.597 177.614 176.094 -0.127 0.000 1.053 281 V CA 1.985 64.158 62.300 -0.211 0.000 1.068 281 V CB -0.349 31.174 31.823 -0.501 0.000 0.689 281 V HN 0.775 nan 8.190 nan 0.000 0.462 282 I N -1.187 119.313 120.570 -0.116 0.000 3.002 282 I HA 0.722 4.888 4.170 -0.007 0.000 0.310 282 I C -0.810 175.295 176.117 -0.020 0.000 1.087 282 I CA -1.007 60.217 61.300 -0.128 0.000 1.017 282 I CB 2.366 40.192 38.000 -0.289 0.000 1.226 282 I HN 0.117 nan 8.210 nan 0.000 0.443 283 K N 2.227 122.641 120.400 0.024 0.000 2.551 283 K HA 0.571 4.886 4.320 -0.007 0.000 0.269 283 K C -1.670 174.906 176.600 -0.040 0.000 0.949 283 K CA -0.953 55.353 56.287 0.032 0.000 0.849 283 K CB 2.152 34.633 32.500 -0.031 0.000 1.411 283 K HN 0.447 nan 8.250 nan 0.000 0.432 284 V N 2.408 122.216 119.914 -0.176 0.000 2.493 284 V HA -0.042 4.074 4.120 -0.007 0.000 0.292 284 V C 1.305 177.246 176.094 -0.255 0.000 1.016 284 V CA 0.457 62.502 62.300 -0.424 0.000 1.097 284 V CB 0.586 32.156 31.823 -0.421 0.000 0.947 284 V HN 1.037 nan 8.190 nan 0.000 0.479 285 E N 4.179 124.225 120.200 -0.257 0.000 2.307 285 E HA 0.150 4.495 4.350 -0.007 0.000 0.195 285 E C 0.703 177.224 176.600 -0.132 0.000 0.975 285 E CA 0.222 56.527 56.400 -0.157 0.000 0.878 285 E CB 0.524 30.145 29.700 -0.132 0.000 0.845 285 E HN 0.672 nan 8.360 nan 0.000 0.488 286 K N 0.217 120.526 120.400 -0.153 0.000 2.578 286 K HA 0.169 4.485 4.320 -0.007 0.000 0.269 286 K C -1.740 174.797 176.600 -0.106 0.000 0.941 286 K CA -0.613 55.615 56.287 -0.098 0.000 0.847 286 K CB 1.746 34.209 32.500 -0.061 0.000 1.397 286 K HN -0.135 nan 8.250 nan 0.000 0.422 287 E N 4.016 124.176 120.200 -0.067 0.000 2.145 287 E HA 0.322 4.667 4.350 -0.007 0.000 0.270 287 E C -0.467 176.136 176.600 0.005 0.000 0.906 287 E CA -0.542 55.830 56.400 -0.047 0.000 0.761 287 E CB 1.832 31.501 29.700 -0.053 0.000 1.116 287 E HN 0.422 nan 8.360 nan 0.000 0.408 288 L N 0.587 121.848 121.223 0.062 0.000 2.585 288 L HA 0.379 4.715 4.340 -0.007 0.000 0.260 288 L C 0.546 177.458 176.870 0.069 0.000 1.085 288 L CA -0.822 54.057 54.840 0.066 0.000 0.913 288 L CB 0.768 42.882 42.059 0.090 0.000 1.638 288 L HN 0.345 nan 8.230 nan 0.000 0.531 289 T N 0.773 115.359 114.554 0.053 0.000 2.761 289 T HA 0.023 4.369 4.350 -0.007 0.000 0.287 289 T C -0.447 174.304 174.700 0.086 0.000 0.931 289 T CA -0.010 62.118 62.100 0.047 0.000 1.164 289 T CB -0.289 68.593 68.868 0.022 0.000 0.876 289 T HN 0.559 nan 8.240 nan 0.000 0.534 290 D N 1.608 122.051 120.400 0.072 0.000 2.751 290 D HA -0.210 4.425 4.640 -0.007 0.000 0.233 290 D C -0.549 175.842 176.300 0.152 0.000 1.149 290 D CA 1.169 55.218 54.000 0.081 0.000 0.682 290 D CB -1.264 39.578 40.800 0.069 0.000 1.068 290 D HN 0.755 nan 8.370 nan 0.000 0.429 291 Y N -0.427 119.869 120.300 -0.007 0.000 2.348 291 Y HA 0.293 4.840 4.550 -0.006 0.000 0.321 291 Y C -0.951 174.926 175.900 -0.039 0.000 1.163 291 Y CA -0.908 57.193 58.100 0.001 0.000 1.070 291 Y CB 1.176 39.644 38.460 0.013 0.000 1.250 291 Y HN -0.269 nan 8.280 nan 0.000 0.425 292 K N 5.246 125.392 120.400 -0.423 0.000 2.211 292 K HA 0.572 4.888 4.320 -0.007 0.000 0.275 292 K C -1.128 175.159 176.600 -0.521 0.000 1.024 292 K CA -0.855 55.176 56.287 -0.427 0.000 0.887 292 K CB 1.699 33.898 32.500 -0.502 0.000 1.084 292 K HN 0.383 nan 8.250 nan 0.000 0.463 293 V N 4.882 124.619 119.914 -0.294 0.000 2.385 293 V HA 0.146 4.262 4.120 -0.007 0.000 0.269 293 V C -0.498 175.379 176.094 -0.361 0.000 1.043 293 V CA -0.650 61.560 62.300 -0.149 0.000 0.906 293 V CB -0.405 31.415 31.823 -0.006 0.000 0.995 293 V HN 0.540 nan 8.190 nan 0.000 0.467 294 Y N 2.799 122.995 120.300 -0.173 0.000 2.301 294 Y HA 0.682 5.228 4.550 -0.006 0.000 0.325 294 Y C 0.937 176.691 175.900 -0.244 0.000 1.203 294 Y CA 0.169 58.133 58.100 -0.227 0.000 1.255 294 Y CB 1.548 39.818 38.460 -0.316 0.000 1.232 294 Y HN 0.719 nan 8.280 nan 0.000 0.501 295 G N -0.140 108.601 108.800 -0.099 0.000 2.658 295 G HA2 0.567 4.522 3.960 -0.007 0.000 0.292 295 G HA3 0.567 4.522 3.960 -0.007 0.000 0.292 295 G C -1.422 173.374 174.900 -0.173 0.000 1.320 295 G CA -0.775 44.239 45.100 -0.143 0.000 0.933 295 G HN 0.530 nan 8.290 nan 0.000 0.476 296 T N -1.232 113.223 114.554 -0.164 0.000 2.923 296 T HA 0.416 4.762 4.350 -0.007 0.000 0.311 296 T C -0.507 174.144 174.700 -0.081 0.000 1.183 296 T CA -0.277 61.745 62.100 -0.130 0.000 1.020 296 T CB 1.772 70.550 68.868 -0.150 0.000 1.165 296 T HN 0.556 nan 8.240 nan 0.000 0.482 297 D N 1.777 122.142 120.400 -0.059 0.000 2.340 297 D HA 0.182 4.818 4.640 -0.007 0.000 0.217 297 D C 0.027 176.309 176.300 -0.029 0.000 1.081 297 D CA -0.012 53.962 54.000 -0.043 0.000 0.842 297 D CB 0.388 41.166 40.800 -0.036 0.000 0.934 297 D HN 0.396 nan 8.370 nan 0.000 0.511 298 D N 0.424 120.813 120.400 -0.018 0.000 2.429 298 D HA 0.152 4.788 4.640 -0.007 0.000 0.255 298 D C 1.090 177.423 176.300 0.056 0.000 1.257 298 D CA -0.411 53.590 54.000 0.002 0.000 0.890 298 D CB 0.430 41.222 40.800 -0.014 0.000 1.267 298 D HN -0.044 nan 8.370 nan 0.000 0.521 299 L N 1.416 122.680 121.223 0.068 0.000 2.083 299 L HA -0.116 4.219 4.340 -0.007 0.000 0.209 299 L C 2.484 179.486 176.870 0.221 0.000 1.083 299 L CA 1.573 56.522 54.840 0.181 0.000 0.752 299 L CB -0.157 41.966 42.059 0.106 0.000 0.899 299 L HN 0.374 nan 8.230 nan 0.000 0.433 300 A N -0.703 122.192 122.820 0.124 0.000 1.902 300 A HA -0.267 4.049 4.320 -0.007 0.000 0.217 300 A C 2.228 179.828 177.584 0.027 0.000 1.181 300 A CA 1.956 54.040 52.037 0.077 0.000 0.623 300 A CB -0.452 18.556 19.000 0.013 0.000 0.818 300 A HN 0.339 nan 8.150 nan 0.000 0.443 301 M N -0.878 118.730 119.600 0.014 0.000 2.132 301 M HA -0.089 4.387 4.480 -0.007 0.000 0.263 301 M C 1.937 178.209 176.300 -0.047 0.000 1.065 301 M CA 1.508 56.778 55.300 -0.050 0.000 1.122 301 M CB -0.569 31.968 32.600 -0.105 0.000 1.365 301 M HN 0.721 nan 8.290 nan 0.000 0.411 302 W N 0.503 121.720 121.300 -0.140 0.000 2.338 302 W HA -0.301 4.356 4.660 -0.006 0.000 0.304 302 W C 1.759 178.266 176.519 -0.020 0.000 1.212 302 W CA 1.826 59.105 57.345 -0.110 0.000 1.264 302 W CB -0.761 28.658 29.460 -0.069 0.000 1.142 302 W HN 0.411 nan 8.180 nan 0.000 0.512 303 N N 1.139 119.690 118.700 -0.249 0.000 2.104 303 N HA -0.191 4.545 4.740 -0.007 0.000 0.190 303 N C 2.014 177.306 175.510 -0.363 0.000 1.024 303 N CA 2.953 55.737 53.050 -0.443 0.000 0.853 303 N CB -0.771 37.519 38.487 -0.329 0.000 1.008 303 N HN 0.137 nan 8.380 nan 0.000 0.424 304 A N -0.728 121.992 122.820 -0.166 0.000 1.877 304 A HA -0.116 4.199 4.320 -0.007 0.000 0.216 304 A C 1.976 179.513 177.584 -0.080 0.000 1.186 304 A CA 1.151 53.153 52.037 -0.058 0.000 0.620 304 A CB -1.121 17.852 19.000 -0.045 0.000 0.822 304 A HN 0.439 nan 8.150 nan 0.000 0.443 305 Y N -0.001 120.074 120.300 -0.375 0.000 2.097 305 Y HA -0.151 4.395 4.550 -0.007 0.000 0.282 305 Y C 3.011 178.728 175.900 -0.304 0.000 1.152 305 Y CA 0.664 58.587 58.100 -0.296 0.000 1.136 305 Y CB -1.015 37.329 38.460 -0.193 0.000 0.975 305 Y HN 0.328 nan 8.280 nan 0.000 0.498 306 A N -0.121 122.455 122.820 -0.406 0.000 1.948 306 A HA -0.204 4.111 4.320 -0.007 0.000 0.220 306 A C 2.471 179.958 177.584 -0.161 0.000 1.177 306 A CA 2.188 53.959 52.037 -0.443 0.000 0.636 306 A CB -1.251 17.166 19.000 -0.972 0.000 0.815 306 A HN 0.425 nan 8.150 nan 0.000 0.449 307 A N -0.428 122.283 122.820 -0.182 0.000 1.930 307 A HA 0.241 4.557 4.320 -0.007 0.000 0.217 307 A C 2.484 180.017 177.584 -0.086 0.000 1.175 307 A CA 1.832 53.817 52.037 -0.086 0.000 0.627 307 A CB -0.916 18.139 19.000 0.091 0.000 0.815 307 A HN 1.044 nan 8.150 nan 0.000 0.443 308 A N -0.330 122.453 122.820 -0.061 0.000 1.902 308 A HA 0.113 4.429 4.320 -0.007 0.000 0.217 308 A C 2.393 179.911 177.584 -0.111 0.000 1.181 308 A CA 1.903 53.905 52.037 -0.058 0.000 0.623 308 A CB -1.356 17.611 19.000 -0.054 0.000 0.818 308 A HN 0.708 nan 8.150 nan 0.000 0.443 309 G N -0.319 108.421 108.800 -0.100 0.000 2.422 309 G HA2 -0.120 3.836 3.960 -0.007 0.000 0.218 309 G HA3 -0.120 3.836 3.960 -0.007 0.000 0.218 309 G C 1.472 176.102 174.900 -0.450 0.000 1.146 309 G CA 1.182 46.248 45.100 -0.057 0.000 0.769 309 G HN 0.511 nan 8.290 nan 0.000 0.547 310 L N 0.052 120.775 121.223 -0.833 0.000 2.093 310 L HA 0.126 4.462 4.340 -0.007 0.000 0.208 310 L C 2.602 179.180 176.870 -0.487 0.000 1.085 310 L CA 2.190 56.325 54.840 -1.174 0.000 0.755 310 L CB -0.376 41.232 42.059 -0.753 0.000 0.904 310 L HN 0.264 nan 8.230 nan 0.000 0.435 311 M N -0.129 119.303 119.600 -0.279 0.000 2.099 311 M HA -0.018 4.457 4.480 -0.007 0.000 0.262 311 M C 2.236 178.458 176.300 -0.130 0.000 1.067 311 M CA 2.067 57.276 55.300 -0.151 0.000 1.124 311 M CB -0.817 31.729 32.600 -0.090 0.000 1.353 311 M HN 0.268 nan 8.290 nan 0.000 0.410 312 A N -0.014 122.729 122.820 -0.129 0.000 1.908 312 A HA -0.041 4.274 4.320 -0.007 0.000 0.218 312 A C 2.397 179.935 177.584 -0.077 0.000 1.181 312 A CA 2.341 54.324 52.037 -0.090 0.000 0.627 312 A CB -1.558 17.401 19.000 -0.070 0.000 0.818 312 A HN 0.683 nan 8.150 nan 0.000 0.445 313 A N -1.301 121.456 122.820 -0.104 0.000 1.972 313 A HA -0.071 4.244 4.320 -0.007 0.000 0.219 313 A C 2.279 179.845 177.584 -0.030 0.000 1.169 313 A CA 2.258 54.275 52.037 -0.034 0.000 0.635 313 A CB -1.112 17.895 19.000 0.012 0.000 0.810 313 A HN 0.446 nan 8.150 nan 0.000 0.446 314 T N -0.141 114.373 114.554 -0.066 0.000 2.812 314 T HA -0.089 4.256 4.350 -0.007 0.000 0.264 314 T C 1.941 176.630 174.700 -0.018 0.000 1.042 314 T CA 1.649 63.733 62.100 -0.028 0.000 1.140 314 T CB -0.280 68.567 68.868 -0.036 0.000 0.870 314 T HN 0.448 nan 8.240 nan 0.000 0.445 315 M N 0.534 120.112 119.600 -0.036 0.000 2.159 315 M HA -0.093 4.382 4.480 -0.007 0.000 0.263 315 M C 2.379 178.661 176.300 -0.031 0.000 1.063 315 M CA 1.268 56.546 55.300 -0.036 0.000 1.110 315 M CB -0.481 32.085 32.600 -0.055 0.000 1.374 315 M HN 0.100 nan 8.290 nan 0.000 0.411 316 V N 0.347 120.244 119.914 -0.028 0.000 2.323 316 V HA -0.226 3.890 4.120 -0.007 0.000 0.244 316 V C 2.057 178.150 176.094 -0.001 0.000 1.041 316 V CA 1.928 64.218 62.300 -0.018 0.000 1.025 316 V CB -0.782 31.034 31.823 -0.011 0.000 0.656 316 V HN 0.468 nan 8.190 nan 0.000 0.451 317 N N 0.089 118.796 118.700 0.011 0.000 2.092 317 N HA -0.158 4.578 4.740 -0.007 0.000 0.189 317 N C 1.882 177.403 175.510 0.019 0.000 1.040 317 N CA 1.571 54.634 53.050 0.023 0.000 0.845 317 N CB -0.210 38.301 38.487 0.041 0.000 1.017 317 N HN 0.323 nan 8.380 nan 0.000 0.426 318 Q N -0.465 119.346 119.800 0.019 0.000 2.172 318 Q HA 0.183 4.519 4.340 -0.007 0.000 0.200 318 Q C 1.921 177.929 176.000 0.013 0.000 0.964 318 Q CA 1.264 57.080 55.803 0.022 0.000 0.855 318 Q CB -0.813 27.943 28.738 0.030 0.000 0.918 318 Q HN 0.481 nan 8.270 nan 0.000 0.444 319 G N 0.045 108.847 108.800 0.003 0.000 2.422 319 G HA2 -0.196 3.759 3.960 -0.007 0.000 0.218 319 G HA3 -0.196 3.759 3.960 -0.007 0.000 0.218 319 G C 1.435 176.334 174.900 -0.002 0.000 1.146 319 G CA 0.859 45.957 45.100 -0.004 0.000 0.769 319 G HN 0.453 nan 8.290 nan 0.000 0.547 320 A N 1.044 123.864 122.820 -0.001 0.000 1.930 320 A HA 0.380 4.696 4.320 -0.007 0.000 0.217 320 A C 2.727 180.314 177.584 0.005 0.000 1.175 320 A CA 1.976 54.013 52.037 0.001 0.000 0.627 320 A CB -0.607 18.394 19.000 0.001 0.000 0.815 320 A HN 0.729 nan 8.150 nan 0.000 0.443 321 A N -1.340 121.486 122.820 0.010 0.000 2.066 321 A HA 0.054 4.369 4.320 -0.007 0.000 0.218 321 A C 1.177 178.769 177.584 0.013 0.000 1.157 321 A CA 0.678 52.723 52.037 0.013 0.000 0.670 321 A CB -0.265 18.747 19.000 0.019 0.000 0.804 321 A HN 0.380 nan 8.150 nan 0.000 0.453 322 R N -1.790 118.717 120.500 0.011 0.000 3.387 322 R HA -0.220 4.116 4.340 -0.007 0.000 0.254 322 R C -0.040 176.271 176.300 0.018 0.000 1.006 322 R CA 0.966 57.074 56.100 0.013 0.000 0.677 322 R CB -2.816 27.490 30.300 0.010 0.000 1.063 322 R HN 1.106 nan 8.270 nan 0.000 0.453 323 A N -1.218 121.616 122.820 0.022 0.000 2.408 323 A HA 0.741 5.057 4.320 -0.007 0.000 0.295 323 A C 0.737 178.342 177.584 0.035 0.000 1.040 323 A CA 0.055 52.108 52.037 0.027 0.000 0.707 323 A CB 1.686 20.701 19.000 0.025 0.000 1.235 323 A HN 0.191 nan 8.150 nan 0.000 0.418 324 A N 1.585 124.431 122.820 0.044 0.000 2.067 324 A HA -0.037 4.278 4.320 -0.007 0.000 0.217 324 A C 1.876 179.496 177.584 0.060 0.000 1.156 324 A CA 1.421 53.493 52.037 0.059 0.000 0.683 324 A CB -0.464 18.583 19.000 0.078 0.000 0.808 324 A HN 1.006 nan 8.150 nan 0.000 0.455 325 Q N -0.616 119.210 119.800 0.042 0.000 2.135 325 Q HA -0.125 4.210 4.340 -0.007 0.000 0.204 325 Q C 1.734 177.750 176.000 0.027 0.000 0.981 325 Q CA 1.672 57.486 55.803 0.018 0.000 0.856 325 Q CB -0.919 27.823 28.738 0.006 0.000 0.902 325 Q HN 0.404 nan 8.270 nan 0.000 0.425 326 G N 1.125 109.953 108.800 0.047 0.000 2.625 326 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.214 326 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.214 326 G C 1.368 176.288 174.900 0.033 0.000 1.132 326 G CA 0.446 45.573 45.100 0.046 0.000 0.782 326 G HN 0.273 nan 8.290 nan 0.000 0.538 327 V N 1.981 121.919 119.914 0.039 0.000 2.380 327 V HA -0.261 3.855 4.120 -0.007 0.000 0.251 327 V C 3.122 179.246 176.094 0.051 0.000 1.063 327 V CA 3.090 65.435 62.300 0.075 0.000 1.055 327 V CB -0.446 31.465 31.823 0.147 0.000 0.657 327 V HN 0.572 nan 8.190 nan 0.000 0.455 328 S N -1.430 114.168 115.700 -0.170 0.000 2.383 328 S HA -0.194 4.271 4.470 -0.007 0.000 0.227 328 S C 2.154 176.700 174.600 -0.090 0.000 1.026 328 S CA 1.792 59.786 58.200 -0.343 0.000 0.981 328 S CB -0.621 62.034 63.200 -0.908 0.000 0.818 328 S HN 0.606 nan 8.310 nan 0.000 0.472 329 S N 1.301 116.994 115.700 -0.013 0.000 2.357 329 S HA -0.079 4.387 4.470 -0.007 0.000 0.221 329 S C 1.978 176.683 174.600 0.174 0.000 1.031 329 S CA 1.694 59.970 58.200 0.127 0.000 0.982 329 S CB -1.120 62.160 63.200 0.133 0.000 0.853 329 S HN 0.708 nan 8.310 nan 0.000 0.458 330 T N 2.931 117.559 114.554 0.122 0.000 2.684 330 T HA -0.020 4.326 4.350 -0.007 0.000 0.267 330 T C 1.727 176.500 174.700 0.121 0.000 1.036 330 T CA 1.432 63.613 62.100 0.136 0.000 1.148 330 T CB -0.468 68.449 68.868 0.083 0.000 0.863 330 T HN 0.305 nan 8.240 nan 0.000 0.436 331 L N 0.184 121.453 121.223 0.077 0.000 2.191 331 L HA -0.033 4.302 4.340 -0.007 0.000 0.212 331 L C 2.364 179.250 176.870 0.026 0.000 1.103 331 L CA 0.874 55.753 54.840 0.064 0.000 0.769 331 L CB -0.401 41.721 42.059 0.106 0.000 0.908 331 L HN 0.260 nan 8.230 nan 0.000 0.438 332 L N -1.795 119.384 121.223 -0.075 0.000 2.071 332 L HA -0.175 4.161 4.340 -0.007 0.000 0.201 332 L C 2.290 178.942 176.870 -0.364 0.000 1.076 332 L CA 1.192 55.843 54.840 -0.316 0.000 0.755 332 L CB -0.153 41.539 42.059 -0.613 0.000 0.915 332 L HN 0.099 nan 8.230 nan 0.000 0.445 333 Y N -2.030 118.331 120.300 0.102 0.000 2.475 333 Y HA -0.177 4.368 4.550 -0.008 0.000 0.289 333 Y C 2.155 178.129 175.900 0.123 0.000 1.121 333 Y CA 0.756 58.914 58.100 0.096 0.000 1.257 333 Y CB -0.617 37.880 38.460 0.063 0.000 1.026 333 Y HN 0.232 nan 8.280 nan 0.000 0.555 334 Y N 1.335 121.704 120.300 0.113 0.000 2.128 334 Y HA -0.302 4.245 4.550 -0.007 0.000 0.284 334 Y C 2.021 177.958 175.900 0.061 0.000 1.154 334 Y CA 1.918 60.066 58.100 0.079 0.000 1.149 334 Y CB -0.392 38.091 38.460 0.039 0.000 0.976 334 Y HN 0.057 nan 8.280 nan 0.000 0.505 335 N N 0.143 118.948 118.700 0.175 0.000 2.171 335 N HA -0.170 4.566 4.740 -0.007 0.000 0.184 335 N C 1.485 177.012 175.510 0.029 0.000 1.021 335 N CA 1.572 54.664 53.050 0.071 0.000 0.854 335 N CB -0.577 37.966 38.487 0.093 0.000 0.994 335 N HN 0.475 nan 8.380 nan 0.000 0.426 336 D N 1.163 121.601 120.400 0.063 0.000 2.097 336 D HA -0.038 4.597 4.640 -0.007 0.000 0.195 336 D C 2.223 178.680 176.300 0.261 0.000 0.989 336 D CA 0.692 54.796 54.000 0.173 0.000 0.827 336 D CB -0.119 40.790 40.800 0.182 0.000 0.966 336 D HN 0.112 nan 8.370 nan 0.000 0.456 337 L N 0.227 121.568 121.223 0.196 0.000 2.017 337 L HA -0.118 4.218 4.340 -0.007 0.000 0.208 337 L C 2.697 179.615 176.870 0.080 0.000 1.073 337 L CA 0.815 55.753 54.840 0.164 0.000 0.745 337 L CB -0.364 41.752 42.059 0.096 0.000 0.894 337 L HN 0.150 nan 8.230 nan 0.000 0.432 338 I N -0.319 120.208 120.570 -0.072 0.000 2.361 338 I HA -0.277 3.889 4.170 -0.007 0.000 0.251 338 I C 2.361 178.482 176.117 0.008 0.000 1.133 338 I CA 1.256 62.503 61.300 -0.088 0.000 1.413 338 I CB 0.045 37.889 38.000 -0.261 0.000 1.073 338 I HN 0.334 nan 8.210 nan 0.000 0.424 339 E N 0.142 120.318 120.200 -0.039 0.000 2.051 339 E HA -0.225 4.120 4.350 -0.007 0.000 0.192 339 E C 1.950 178.370 176.600 -0.299 0.000 0.991 339 E CA 1.467 57.745 56.400 -0.202 0.000 0.799 339 E CB -0.142 29.319 29.700 -0.398 0.000 0.748 339 E HN 0.470 nan 8.360 nan 0.000 0.449 340 F N 0.707 120.719 119.950 0.102 0.000 2.512 340 F HA -0.018 4.503 4.527 -0.010 0.000 0.296 340 F C 2.316 178.246 175.800 0.217 0.000 1.110 340 F CA 0.682 58.767 58.000 0.143 0.000 1.446 340 F CB -0.014 39.044 39.000 0.097 0.000 1.092 340 F HN -0.056 nan 8.300 nan 0.000 0.554 341 E N 0.424 120.772 120.200 0.247 0.000 2.204 341 E HA -0.154 4.191 4.350 -0.007 0.000 0.195 341 E C 1.919 178.554 176.600 0.059 0.000 0.990 341 E CA 2.032 58.517 56.400 0.141 0.000 0.821 341 E CB -0.205 29.523 29.700 0.046 0.000 0.750 341 E HN 0.392 nan 8.360 nan 0.000 0.477 342 T N -5.904 108.688 114.554 0.064 0.000 2.989 342 T HA 0.332 4.678 4.350 -0.007 0.000 0.250 342 T C 1.578 176.348 174.700 0.116 0.000 0.981 342 T CA 0.401 62.511 62.100 0.016 0.000 0.980 342 T CB 0.318 69.080 68.868 -0.177 0.000 1.133 342 T HN 0.293 nan 8.240 nan 0.000 0.489 343 G N 1.617 110.476 108.800 0.098 0.000 2.143 343 G HA2 -0.179 3.776 3.960 -0.007 0.000 0.249 343 G HA3 -0.179 3.776 3.960 -0.007 0.000 0.249 343 G C -0.148 174.722 174.900 -0.050 0.000 0.981 343 G CA 0.374 45.507 45.100 0.054 0.000 0.665 343 G HN 0.660 nan 8.290 nan 0.000 0.528 344 L N 1.295 122.463 121.223 -0.093 0.000 2.330 344 L HA 0.563 4.899 4.340 -0.007 0.000 0.271 344 L C -1.702 175.207 176.870 0.066 0.000 1.013 344 L CA -2.557 52.209 54.840 -0.124 0.000 0.816 344 L CB 1.956 43.723 42.059 -0.487 0.000 1.287 344 L HN -0.098 nan 8.230 nan 0.000 0.435 345 P HA 0.089 nan 4.420 nan 0.000 0.271 345 P C -0.637 176.877 177.300 0.358 0.000 1.218 345 P CA -0.335 62.894 63.100 0.215 0.000 0.780 345 P CB 1.052 32.889 31.700 0.228 0.000 0.901 346 S N 1.141 116.955 115.700 0.189 0.000 2.632 346 S HA 0.259 4.724 4.470 -0.007 0.000 0.267 346 S C 0.414 175.009 174.600 -0.009 0.000 1.193 346 S CA -0.793 57.470 58.200 0.105 0.000 1.003 346 S CB -0.303 62.927 63.200 0.050 0.000 1.073 346 S HN 0.264 nan 8.310 nan 0.000 0.553 347 V N 2.066 121.909 119.914 -0.119 0.000 2.599 347 V HA 0.109 4.225 4.120 -0.007 0.000 0.300 347 V C 0.742 176.557 176.094 -0.464 0.000 1.034 347 V CA 1.122 63.215 62.300 -0.344 0.000 1.115 347 V CB -0.394 31.272 31.823 -0.261 0.000 0.934 347 V HN 1.077 nan 8.190 nan 0.000 0.485 348 D N 4.392 124.246 120.400 -0.910 0.000 2.870 348 D HA -0.259 4.377 4.640 -0.007 0.000 0.228 348 D C 0.078 176.014 176.300 -0.606 0.000 1.147 348 D CA 0.811 54.209 54.000 -1.002 0.000 0.757 348 D CB -0.993 39.442 40.800 -0.608 0.000 1.091 348 D HN 0.651 nan 8.370 nan 0.000 0.429 349 F N -2.360 117.517 119.950 -0.123 0.000 3.091 349 F HA -0.144 4.379 4.527 -0.006 0.000 0.288 349 F C 1.867 177.651 175.800 -0.028 0.000 0.907 349 F CA 1.706 59.681 58.000 -0.042 0.000 1.028 349 F CB -1.942 37.050 39.000 -0.012 0.000 1.022 349 F HN 0.513 nan 8.300 nan 0.000 0.665 350 G N -1.422 107.424 108.800 0.077 0.000 2.213 350 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.226 350 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.226 350 G C 1.196 176.107 174.900 0.019 0.000 0.992 350 G CA 0.175 45.303 45.100 0.046 0.000 0.632 350 G HN 0.489 nan 8.290 nan 0.000 0.511 351 K N 0.316 120.713 120.400 -0.004 0.000 2.155 351 K HA 0.243 4.559 4.320 -0.007 0.000 0.203 351 K C 2.442 179.060 176.600 0.031 0.000 1.052 351 K CA 1.251 57.551 56.287 0.021 0.000 0.948 351 K CB -0.023 32.490 32.500 0.021 0.000 0.728 351 K HN 0.317 nan 8.250 nan 0.000 0.448 352 V N 1.660 121.571 119.914 -0.006 0.000 2.307 352 V HA -0.247 3.868 4.120 -0.007 0.000 0.245 352 V C 2.306 178.417 176.094 0.029 0.000 1.045 352 V CA 1.838 64.152 62.300 0.023 0.000 1.024 352 V CB -0.363 31.464 31.823 0.007 0.000 0.651 352 V HN 0.383 nan 8.190 nan 0.000 0.449 353 E N 0.301 120.507 120.200 0.010 0.000 2.085 353 E HA -0.202 4.144 4.350 -0.007 0.000 0.194 353 E C 2.256 178.849 176.600 -0.011 0.000 0.994 353 E CA 1.545 57.936 56.400 -0.015 0.000 0.801 353 E CB -0.460 29.229 29.700 -0.019 0.000 0.743 353 E HN 0.577 nan 8.360 nan 0.000 0.453 354 G N -0.272 108.532 108.800 0.006 0.000 2.404 354 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.215 354 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.215 354 G C 1.618 176.536 174.900 0.029 0.000 1.174 354 G CA 1.270 46.371 45.100 0.001 0.000 0.780 354 G HN 0.277 nan 8.290 nan 0.000 0.537 355 T N 1.912 116.511 114.554 0.075 0.000 2.653 355 T HA -0.170 4.176 4.350 -0.007 0.000 0.268 355 T C 2.760 177.559 174.700 0.164 0.000 1.035 355 T CA 1.910 64.098 62.100 0.146 0.000 1.154 355 T CB -0.478 68.477 68.868 0.144 0.000 0.862 355 T HN 0.395 nan 8.240 nan 0.000 0.441 356 A N 0.713 123.610 122.820 0.128 0.000 1.972 356 A HA -0.030 4.286 4.320 -0.007 0.000 0.219 356 A C 2.603 180.237 177.584 0.085 0.000 1.169 356 A CA 1.287 53.411 52.037 0.144 0.000 0.635 356 A CB -0.928 18.098 19.000 0.044 0.000 0.810 356 A HN 0.374 nan 8.150 nan 0.000 0.446 357 V N -0.205 119.733 119.914 0.041 0.000 2.295 357 V HA -0.196 3.919 4.120 -0.007 0.000 0.246 357 V C 2.799 178.978 176.094 0.141 0.000 1.049 357 V CA 2.124 64.442 62.300 0.030 0.000 1.024 357 V CB -1.359 30.459 31.823 -0.008 0.000 0.648 357 V HN 0.601 nan 8.190 nan 0.000 0.447 358 G N -1.142 107.784 108.800 0.210 0.000 2.403 358 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.216 358 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.216 358 G C 1.526 176.738 174.900 0.520 0.000 1.154 358 G CA 0.787 46.137 45.100 0.418 0.000 0.784 358 G HN 0.457 nan 8.290 nan 0.000 0.538 359 F N 2.549 122.580 119.950 0.136 0.000 2.171 359 F HA -0.032 4.490 4.527 -0.008 0.000 0.300 359 F C 2.707 178.526 175.800 0.032 0.000 1.090 359 F CA 1.336 59.297 58.000 -0.064 0.000 1.293 359 F CB -0.579 38.260 39.000 -0.269 0.000 1.013 359 F HN 0.147 nan 8.300 nan 0.000 0.486 360 S N 0.705 116.362 115.700 -0.071 0.000 2.353 360 S HA -0.240 4.226 4.470 -0.007 0.000 0.222 360 S C 1.877 176.580 174.600 0.171 0.000 1.035 360 S CA 1.647 59.804 58.200 -0.072 0.000 1.025 360 S CB -1.064 62.093 63.200 -0.072 0.000 0.902 360 S HN 0.553 nan 8.310 nan 0.000 0.440 361 F N 1.620 121.584 119.950 0.023 0.000 2.102 361 F HA -0.023 4.500 4.527 -0.007 0.000 0.298 361 F C 1.417 177.229 175.800 0.020 0.000 1.105 361 F CA 1.110 59.089 58.000 -0.036 0.000 1.239 361 F CB -0.599 38.297 39.000 -0.172 0.000 0.991 361 F HN 0.139 nan 8.300 nan 0.000 0.474 362 F N 0.441 120.343 119.950 -0.080 0.000 2.804 362 F HA 0.096 4.618 4.527 -0.008 0.000 0.303 362 F C 2.037 177.932 175.800 0.158 0.000 1.154 362 F CA 0.680 58.630 58.000 -0.082 0.000 1.401 362 F CB -0.627 38.458 39.000 0.142 0.000 1.106 362 F HN 0.151 nan 8.300 nan 0.000 0.568 363 S N -2.560 113.286 115.700 0.242 0.000 2.650 363 S HA 0.155 4.621 4.470 -0.007 0.000 0.240 363 S C 0.145 174.593 174.600 -0.254 0.000 1.007 363 S CA -0.153 58.094 58.200 0.080 0.000 0.984 363 S CB -0.496 62.668 63.200 -0.059 0.000 0.910 363 S HN 0.398 nan 8.310 nan 0.000 0.509 364 H N 1.295 120.359 119.070 -0.010 0.000 3.109 364 H HA 0.448 4.999 4.556 -0.007 0.000 0.248 364 H C 0.101 175.420 175.328 -0.015 0.000 1.177 364 H CA 0.049 56.095 56.048 -0.004 0.000 0.977 364 H CB 0.638 30.405 29.762 0.009 0.000 2.165 364 H HN 0.469 nan 8.280 nan 0.000 0.693 365 S N -0.280 115.420 115.700 0.001 0.000 2.720 365 S HA 0.333 4.799 4.470 -0.007 0.000 0.287 365 S C 0.856 175.379 174.600 -0.128 0.000 1.168 365 S CA -0.818 57.353 58.200 -0.048 0.000 0.832 365 S CB 0.927 64.055 63.200 -0.120 0.000 1.166 365 S HN 0.258 nan 8.310 nan 0.000 0.493 366 I N -2.032 118.378 120.570 -0.267 0.000 3.578 366 I HA 0.242 4.407 4.170 -0.007 0.000 0.295 366 I C 0.918 176.859 176.117 -0.294 0.000 1.280 366 I CA 0.407 61.514 61.300 -0.322 0.000 1.347 366 I CB -0.425 37.314 38.000 -0.435 0.000 1.051 366 I HN 0.596 nan 8.210 nan 0.000 0.460 367 Y N 2.482 122.754 120.300 -0.046 0.000 2.523 367 Y HA 0.500 5.046 4.550 -0.007 0.000 0.279 367 Y C 1.478 177.529 175.900 0.252 0.000 1.139 367 Y CA 0.427 58.579 58.100 0.087 0.000 1.296 367 Y CB 0.219 38.719 38.460 0.066 0.000 1.045 367 Y HN 0.390 nan 8.280 nan 0.000 0.538 368 G N -2.134 106.889 108.800 0.372 0.000 2.367 368 G HA2 0.401 4.357 3.960 -0.007 0.000 0.272 368 G HA3 0.401 4.357 3.960 -0.007 0.000 0.272 368 G C 0.115 175.206 174.900 0.318 0.000 1.271 368 G CA -0.190 45.097 45.100 0.311 0.000 0.893 368 G HN 0.598 nan 8.290 nan 0.000 0.485 369 G N -1.115 107.768 108.800 0.139 0.000 2.556 369 G HA2 0.462 4.418 3.960 -0.007 0.000 0.283 369 G HA3 0.462 4.418 3.960 -0.007 0.000 0.283 369 G C 1.472 176.303 174.900 -0.115 0.000 1.177 369 G CA 1.765 46.901 45.100 0.060 0.000 0.978 369 G HN 3.029 nan 8.290 nan 0.000 0.554 370 G N -2.353 106.465 108.800 0.031 0.000 2.373 370 G HA2 0.625 4.581 3.960 -0.007 0.000 0.250 370 G HA3 0.625 4.581 3.960 -0.007 0.000 0.250 370 G C 0.501 175.495 174.900 0.155 0.000 1.304 370 G CA 0.786 45.861 45.100 -0.041 0.000 0.948 370 G HN 2.309 nan 8.290 nan 0.000 0.474 371 G N -0.195 108.672 108.800 0.111 0.000 2.599 371 G HA2 0.513 4.469 3.960 -0.007 0.000 0.264 371 G HA3 0.513 4.469 3.960 -0.007 0.000 0.264 371 G C -1.106 174.026 174.900 0.386 0.000 1.200 371 G CA -0.175 45.049 45.100 0.207 0.000 0.896 371 G HN 0.401 nan 8.290 nan 0.000 0.536 372 P HA -0.045 nan 4.420 nan 0.000 0.218 372 P C 2.004 179.537 177.300 0.388 0.000 1.149 372 P CA 1.570 64.990 63.100 0.533 0.000 0.817 372 P CB 0.123 32.042 31.700 0.366 0.000 0.785 373 G N 0.300 109.227 108.800 0.211 0.000 2.509 373 G HA2 -0.197 3.758 3.960 -0.007 0.000 0.218 373 G HA3 -0.197 3.758 3.960 -0.007 0.000 0.218 373 G C 1.133 176.039 174.900 0.010 0.000 1.124 373 G CA 0.580 45.738 45.100 0.097 0.000 0.776 373 G HN 0.348 nan 8.290 nan 0.000 0.547 374 I N -3.018 117.525 120.570 -0.044 0.000 3.793 374 I HA 0.437 4.603 4.170 -0.007 0.000 0.315 374 I C 0.264 176.176 176.117 -0.341 0.000 1.275 374 I CA -1.578 59.579 61.300 -0.238 0.000 1.214 374 I CB -0.607 37.197 38.000 -0.327 0.000 1.018 374 I HN -0.128 nan 8.210 nan 0.000 0.439 375 F N 2.660 122.519 119.950 -0.152 0.000 2.368 375 F HA 0.520 5.043 4.527 -0.007 0.000 0.315 375 F C 0.637 176.331 175.800 -0.177 0.000 1.145 375 F CA -0.194 57.659 58.000 -0.244 0.000 1.095 375 F CB 0.509 39.238 39.000 -0.452 0.000 1.286 375 F HN 0.303 nan 8.300 nan 0.000 0.530 376 N N -2.083 116.660 118.700 0.072 0.000 3.185 376 N HA 0.331 5.067 4.740 -0.007 0.000 0.238 376 N C -0.064 175.457 175.510 0.020 0.000 1.451 376 N CA -0.567 52.484 53.050 0.001 0.000 0.888 376 N CB 0.736 39.207 38.487 -0.027 0.000 1.413 376 N HN 0.531 nan 8.380 nan 0.000 0.511 377 G N -0.826 107.963 108.800 -0.018 0.000 2.598 377 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.215 377 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.215 377 G C 0.767 175.731 174.900 0.106 0.000 1.131 377 G CA 0.621 45.717 45.100 -0.007 0.000 0.785 377 G HN 0.688 nan 8.290 nan 0.000 0.539 378 N N -0.437 118.337 118.700 0.124 0.000 2.398 378 N HA -0.040 4.695 4.740 -0.007 0.000 0.188 378 N C 0.503 176.043 175.510 0.050 0.000 1.122 378 N CA -0.311 52.843 53.050 0.174 0.000 0.866 378 N CB -0.151 38.407 38.487 0.118 0.000 0.970 378 N HN 0.245 nan 8.380 nan 0.000 0.462 379 H N 0.506 119.561 119.070 -0.026 0.000 2.683 379 H HA 0.006 4.558 4.556 -0.008 0.000 0.339 379 H C 1.263 176.555 175.328 -0.059 0.000 1.081 379 H CA -0.079 55.940 56.048 -0.049 0.000 1.432 379 H CB 0.917 30.692 29.762 0.021 0.000 1.462 379 H HN 0.083 nan 8.280 nan 0.000 0.557 380 I N 5.187 125.770 120.570 0.021 0.000 2.315 380 I HA -0.251 3.915 4.170 -0.007 0.000 0.251 380 I C 1.945 178.206 176.117 0.241 0.000 1.125 380 I CA 1.118 62.447 61.300 0.047 0.000 1.392 380 I CB -0.233 37.742 38.000 -0.042 0.000 1.065 380 I HN 0.477 nan 8.210 nan 0.000 0.424 381 V N 0.011 120.174 119.914 0.414 0.000 2.591 381 V HA -0.123 3.992 4.120 -0.007 0.000 0.249 381 V C 1.783 178.050 176.094 0.288 0.000 1.053 381 V CA 1.944 64.439 62.300 0.325 0.000 1.068 381 V CB -1.006 30.951 31.823 0.224 0.000 0.689 381 V HN 0.676 nan 8.190 nan 0.000 0.462 382 T N -1.758 112.868 114.554 0.119 0.000 3.228 382 T HA 0.163 4.509 4.350 -0.007 0.000 0.278 382 T C 1.244 175.900 174.700 -0.074 0.000 1.014 382 T CA -0.300 61.782 62.100 -0.031 0.000 0.904 382 T CB -0.108 68.603 68.868 -0.262 0.000 1.110 382 T HN 0.615 nan 8.240 nan 0.000 0.541 383 R N -0.097 120.260 120.500 -0.238 0.000 2.300 383 R HA 0.213 4.549 4.340 -0.007 0.000 0.199 383 R C 1.396 177.555 176.300 -0.236 0.000 0.920 383 R CA 0.014 56.009 56.100 -0.174 0.000 1.046 383 R CB -0.549 29.690 30.300 -0.101 0.000 0.984 383 R HN 0.387 nan 8.270 nan 0.000 0.493 384 H N 0.813 119.934 119.070 0.084 0.000 2.372 384 H HA 0.043 4.594 4.556 -0.007 0.000 0.301 384 H C 0.651 176.014 175.328 0.059 0.000 1.065 384 H CA 0.992 57.085 56.048 0.075 0.000 1.364 384 H CB -0.122 29.680 29.762 0.066 0.000 1.406 384 H HN 0.145 nan 8.280 nan 0.000 0.521 385 S N 1.628 117.414 115.700 0.142 0.000 2.548 385 S HA 0.048 4.514 4.470 -0.007 0.000 0.277 385 S C 0.568 175.232 174.600 0.107 0.000 1.315 385 S CA -0.645 57.627 58.200 0.120 0.000 1.050 385 S CB 0.492 63.765 63.200 0.121 0.000 0.918 385 S HN 0.080 nan 8.310 nan 0.000 0.497 386 K N 3.619 124.125 120.400 0.177 0.000 2.758 386 K HA 0.277 4.593 4.320 -0.007 0.000 0.250 386 K C 1.068 177.701 176.600 0.055 0.000 1.268 386 K CA 0.458 56.827 56.287 0.136 0.000 1.228 386 K CB -0.342 32.285 32.500 0.212 0.000 1.715 386 K HN 1.004 nan 8.250 nan 0.000 0.334 387 G N 0.326 109.076 108.800 -0.084 0.000 2.184 387 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.206 387 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.206 387 G C 0.413 175.070 174.900 -0.405 0.000 0.995 387 G CA -0.526 44.392 45.100 -0.303 0.000 0.651 387 G HN 0.399 nan 8.290 nan 0.000 0.511 388 F N 0.845 120.752 119.950 -0.071 0.000 2.695 388 F HA 0.618 5.141 4.527 -0.006 0.000 0.303 388 F C 2.185 177.932 175.800 -0.088 0.000 1.091 388 F CA 0.947 58.893 58.000 -0.090 0.000 1.300 388 F CB 0.515 39.438 39.000 -0.128 0.000 1.071 388 F HN 0.328 nan 8.300 nan 0.000 0.578 389 A N -0.000 122.847 122.820 0.044 0.000 1.969 389 A HA 0.156 4.471 4.320 -0.007 0.000 0.205 389 A C 2.012 179.556 177.584 -0.068 0.000 1.364 389 A CA 0.247 52.282 52.037 -0.004 0.000 0.756 389 A CB -0.391 18.604 19.000 -0.009 0.000 0.988 389 A HN 0.074 nan 8.150 nan 0.000 0.490 390 I N 0.841 121.348 120.570 -0.104 0.000 2.264 390 I HA -0.153 4.013 4.170 -0.007 0.000 0.248 390 I C -0.734 175.329 176.117 -0.090 0.000 1.111 390 I CA 1.658 62.881 61.300 -0.128 0.000 1.382 390 I CB -2.063 35.861 38.000 -0.127 0.000 1.060 390 I HN 0.166 nan 8.210 nan 0.000 0.418 391 P HA -0.058 nan 4.420 nan 0.000 0.220 391 P C 1.935 179.209 177.300 -0.042 0.000 1.148 391 P CA 1.151 64.213 63.100 -0.063 0.000 0.803 391 P CB -0.074 31.582 31.700 -0.073 0.000 0.782 392 C N -1.567 117.710 119.300 -0.039 0.000 2.435 392 C HA -0.050 4.405 4.460 -0.007 0.000 0.279 392 C C 2.686 177.680 174.990 0.008 0.000 1.321 392 C CA 0.541 59.547 59.018 -0.020 0.000 1.752 392 C CB -1.474 26.255 27.740 -0.019 0.000 1.959 392 C HN 0.120 nan 8.230 nan 0.000 0.500 393 V N 1.660 121.574 119.914 0.000 0.000 2.358 393 V HA -0.185 3.931 4.120 -0.007 0.000 0.246 393 V C 2.752 178.862 176.094 0.027 0.000 1.047 393 V CA 2.141 64.460 62.300 0.032 0.000 1.035 393 V CB -1.339 30.448 31.823 -0.060 0.000 0.658 393 V HN 0.580 nan 8.190 nan 0.000 0.452 394 A N 0.358 123.176 122.820 -0.004 0.000 1.858 394 A HA -0.151 4.165 4.320 -0.007 0.000 0.216 394 A C 2.479 180.070 177.584 0.011 0.000 1.190 394 A CA 2.292 54.329 52.037 -0.001 0.000 0.617 394 A CB -0.977 18.012 19.000 -0.018 0.000 0.827 394 A HN 0.571 nan 8.150 nan 0.000 0.443 395 A N -0.122 122.700 122.820 0.004 0.000 1.892 395 A HA 0.058 4.373 4.320 -0.007 0.000 0.218 395 A C 2.551 180.145 177.584 0.018 0.000 1.188 395 A CA 2.598 54.639 52.037 0.006 0.000 0.631 395 A CB -1.193 17.804 19.000 -0.005 0.000 0.822 395 A HN 1.177 nan 8.150 nan 0.000 0.447 396 A N -1.149 121.688 122.820 0.030 0.000 1.883 396 A HA -0.155 4.160 4.320 -0.007 0.000 0.217 396 A C 2.198 179.811 177.584 0.048 0.000 1.186 396 A CA 2.108 54.171 52.037 0.044 0.000 0.624 396 A CB -0.493 18.550 19.000 0.071 0.000 0.822 396 A HN 0.435 nan 8.150 nan 0.000 0.444 397 M N -0.512 119.121 119.600 0.056 0.000 2.175 397 M HA -0.088 4.388 4.480 -0.007 0.000 0.264 397 M C 2.476 178.800 176.300 0.041 0.000 1.063 397 M CA 1.434 56.767 55.300 0.056 0.000 1.119 397 M CB -1.436 31.201 32.600 0.061 0.000 1.377 397 M HN 0.506 nan 8.290 nan 0.000 0.415 398 A N -0.097 122.742 122.820 0.033 0.000 1.972 398 A HA -0.116 4.199 4.320 -0.007 0.000 0.219 398 A C 2.159 179.757 177.584 0.025 0.000 1.169 398 A CA 1.235 53.289 52.037 0.028 0.000 0.635 398 A CB -0.798 18.216 19.000 0.023 0.000 0.810 398 A HN 0.486 nan 8.150 nan 0.000 0.446 399 L N -0.126 121.111 121.223 0.023 0.000 2.554 399 L HA 0.036 4.371 4.340 -0.007 0.000 0.226 399 L C 0.679 177.562 176.870 0.021 0.000 1.137 399 L CA -0.046 54.805 54.840 0.018 0.000 0.863 399 L CB -0.072 41.995 42.059 0.013 0.000 0.985 399 L HN 0.359 nan 8.230 nan 0.000 0.451 400 D N 0.526 120.942 120.400 0.027 0.000 2.348 400 D HA 0.098 4.733 4.640 -0.007 0.000 0.253 400 D C 0.610 176.923 176.300 0.022 0.000 1.161 400 D CA 0.228 54.245 54.000 0.028 0.000 0.876 400 D CB 2.004 42.826 40.800 0.037 0.000 1.160 400 D HN 0.123 nan 8.370 nan 0.000 0.459 401 A N 2.623 125.453 122.820 0.017 0.000 2.238 401 A HA 0.393 4.709 4.320 -0.007 0.000 0.210 401 A C 1.129 178.719 177.584 0.011 0.000 1.179 401 A CA 0.578 52.623 52.037 0.013 0.000 0.827 401 A CB 0.352 19.358 19.000 0.010 0.000 0.856 401 A HN 0.747 nan 8.150 nan 0.000 0.488 402 G N -0.676 108.131 108.800 0.012 0.000 2.465 402 G HA2 0.029 3.985 3.960 -0.007 0.000 0.230 402 G HA3 0.029 3.985 3.960 -0.007 0.000 0.230 402 G C 0.336 175.238 174.900 0.004 0.000 1.324 402 G CA 0.491 45.594 45.100 0.006 0.000 0.878 402 G HN 0.828 nan 8.290 nan 0.000 0.497 403 T N -2.973 111.587 114.554 0.011 0.000 3.069 403 T HA 0.333 4.679 4.350 -0.007 0.000 0.252 403 T C 0.569 175.276 174.700 0.012 0.000 1.053 403 T CA 0.200 62.306 62.100 0.011 0.000 0.964 403 T CB 0.523 69.401 68.868 0.016 0.000 1.005 403 T HN 0.261 nan 8.240 nan 0.000 0.532 404 Q N 0.643 120.451 119.800 0.015 0.000 2.282 404 Q HA 0.440 4.776 4.340 -0.007 0.000 0.260 404 Q C 0.639 176.628 176.000 -0.018 0.000 0.964 404 Q CA -0.673 55.146 55.803 0.026 0.000 0.880 404 Q CB 1.940 30.714 28.738 0.060 0.000 1.286 404 Q HN 0.164 nan 8.270 nan 0.000 0.445 405 M N 0.627 120.201 119.600 -0.044 0.000 2.156 405 M HA 0.024 4.499 4.480 -0.007 0.000 0.264 405 M C 0.520 176.592 176.300 -0.379 0.000 1.067 405 M CA 1.241 56.409 55.300 -0.221 0.000 1.131 405 M CB -0.274 32.153 32.600 -0.290 0.000 1.368 405 M HN 0.441 nan 8.290 nan 0.000 0.416 406 F N 1.681 121.629 119.950 -0.004 0.000 2.606 406 F HA 0.166 4.689 4.527 -0.007 0.000 0.347 406 F C 1.172 176.972 175.800 -0.001 0.000 1.207 406 F CA -0.724 57.271 58.000 -0.008 0.000 1.306 406 F CB -0.522 38.464 39.000 -0.022 0.000 1.657 406 F HN 0.007 nan 8.300 nan 0.000 0.606 407 S N 0.294 116.032 115.700 0.064 0.000 2.713 407 S HA 0.469 4.935 4.470 -0.007 0.000 0.277 407 S C -1.924 172.714 174.600 0.063 0.000 1.168 407 S CA -1.322 56.911 58.200 0.056 0.000 0.994 407 S CB 1.422 64.632 63.200 0.017 0.000 1.054 407 S HN 0.063 nan 8.310 nan 0.000 0.555 408 P HA 0.058 nan 4.420 nan 0.000 0.219 408 P C 0.835 178.169 177.300 0.058 0.000 1.150 408 P CA 0.962 64.100 63.100 0.064 0.000 0.814 408 P CB -0.032 31.702 31.700 0.056 0.000 0.787 409 E N 0.023 120.245 120.200 0.037 0.000 2.072 409 E HA -0.107 4.238 4.350 -0.007 0.000 0.191 409 E C 2.154 178.768 176.600 0.022 0.000 0.985 409 E CA 1.487 57.903 56.400 0.026 0.000 0.801 409 E CB -1.189 28.518 29.700 0.011 0.000 0.750 409 E HN 0.121 nan 8.360 nan 0.000 0.452 410 A N 0.392 123.218 122.820 0.011 0.000 1.902 410 A HA -0.166 4.150 4.320 -0.007 0.000 0.217 410 A C 2.346 179.969 177.584 0.065 0.000 1.181 410 A CA 2.244 54.284 52.037 0.005 0.000 0.623 410 A CB -0.773 18.182 19.000 -0.075 0.000 0.818 410 A HN 0.402 nan 8.150 nan 0.000 0.443 411 T N -5.827 108.787 114.554 0.100 0.000 2.990 411 T HA 0.239 4.585 4.350 -0.007 0.000 0.250 411 T C 0.943 175.737 174.700 0.157 0.000 1.041 411 T CA 0.905 63.085 62.100 0.132 0.000 1.010 411 T CB 0.298 69.241 68.868 0.124 0.000 1.003 411 T HN 0.139 nan 8.240 nan 0.000 0.499 412 S N 0.338 116.117 115.700 0.132 0.000 2.952 412 S HA 0.429 4.895 4.470 -0.007 0.000 0.251 412 S C 1.776 176.409 174.600 0.056 0.000 1.021 412 S CA -0.181 58.105 58.200 0.142 0.000 1.067 412 S CB 0.469 63.809 63.200 0.233 0.000 1.002 412 S HN 0.605 nan 8.310 nan 0.000 0.574 413 G N 1.996 110.824 108.800 0.047 0.000 2.418 413 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.217 413 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.217 413 G C 1.334 176.252 174.900 0.030 0.000 1.158 413 G CA 0.803 45.925 45.100 0.035 0.000 0.771 413 G HN 0.462 nan 8.290 nan 0.000 0.545 414 L N 0.833 122.068 121.223 0.021 0.000 2.027 414 L HA 0.046 4.382 4.340 -0.007 0.000 0.206 414 L C 2.583 179.480 176.870 0.046 0.000 1.074 414 L CA 1.213 56.067 54.840 0.023 0.000 0.745 414 L CB -0.442 41.625 42.059 0.012 0.000 0.898 414 L HN 0.096 nan 8.230 nan 0.000 0.433 415 I N 0.084 120.648 120.570 -0.010 0.000 2.163 415 I HA -0.321 3.844 4.170 -0.007 0.000 0.243 415 I C 2.512 178.696 176.117 0.113 0.000 1.085 415 I CA 1.581 62.877 61.300 -0.007 0.000 1.347 415 I CB -1.224 36.533 38.000 -0.404 0.000 1.044 415 I HN 0.458 nan 8.210 nan 0.000 0.408 416 K N 1.149 121.586 120.400 0.061 0.000 2.009 416 K HA -0.265 4.051 4.320 -0.007 0.000 0.210 416 K C 2.130 178.791 176.600 0.102 0.000 1.049 416 K CA 2.075 58.412 56.287 0.084 0.000 0.929 416 K CB -0.196 32.340 32.500 0.060 0.000 0.714 416 K HN 0.304 nan 8.250 nan 0.000 0.440 417 E N -0.104 120.143 120.200 0.078 0.000 2.118 417 E HA -0.170 4.176 4.350 -0.007 0.000 0.195 417 E C 1.792 178.430 176.600 0.063 0.000 0.992 417 E CA 1.438 57.873 56.400 0.059 0.000 0.804 417 E CB 0.189 29.911 29.700 0.037 0.000 0.741 417 E HN 0.209 nan 8.360 nan 0.000 0.458 418 V N -0.236 119.734 119.914 0.094 0.000 2.341 418 V HA -0.114 4.002 4.120 -0.007 0.000 0.240 418 V C 1.861 177.978 176.094 0.038 0.000 1.035 418 V CA 1.293 63.614 62.300 0.035 0.000 1.033 418 V CB -0.472 31.353 31.823 0.003 0.000 0.678 418 V HN 0.248 nan 8.190 nan 0.000 0.464 419 F N 1.504 121.495 119.950 0.070 0.000 2.259 419 F HA -0.118 4.404 4.527 -0.007 0.000 0.298 419 F C 2.755 178.679 175.800 0.205 0.000 1.088 419 F CA 1.361 59.474 58.000 0.188 0.000 1.358 419 F CB -0.817 38.242 39.000 0.097 0.000 1.040 419 F HN 0.251 nan 8.300 nan 0.000 0.505 420 S N -0.555 115.310 115.700 0.275 0.000 2.465 420 S HA -0.206 4.260 4.470 -0.007 0.000 0.241 420 S C 1.783 176.455 174.600 0.119 0.000 1.000 420 S CA 0.819 59.129 58.200 0.183 0.000 0.964 420 S CB -0.433 62.841 63.200 0.124 0.000 0.763 420 S HN 0.371 nan 8.310 nan 0.000 0.512 421 Q N 0.873 120.720 119.800 0.077 0.000 2.224 421 Q HA 0.149 4.485 4.340 -0.007 0.000 0.203 421 Q C 0.463 176.437 176.000 -0.043 0.000 0.970 421 Q CA 0.520 56.327 55.803 0.007 0.000 0.865 421 Q CB -0.521 28.201 28.738 -0.027 0.000 0.922 421 Q HN 0.513 nan 8.270 nan 0.000 0.445 422 V N 3.394 123.268 119.914 -0.067 0.000 2.389 422 V HA -0.014 4.102 4.120 -0.007 0.000 0.264 422 V C 0.908 176.878 176.094 -0.206 0.000 1.049 422 V CA -0.225 61.913 62.300 -0.270 0.000 0.932 422 V CB 0.949 32.374 31.823 -0.664 0.000 1.011 422 V HN 0.122 nan 8.190 nan 0.000 0.475 423 D N 3.517 123.806 120.400 -0.186 0.000 2.154 423 D HA -0.223 4.412 4.640 -0.007 0.000 0.190 423 D C 1.825 178.114 176.300 -0.018 0.000 1.003 423 D CA 1.905 55.871 54.000 -0.056 0.000 0.849 423 D CB 0.210 40.943 40.800 -0.112 0.000 0.942 423 D HN 0.771 nan 8.370 nan 0.000 0.446 424 E N -0.623 119.384 120.200 -0.321 0.000 2.274 424 E HA -0.087 4.259 4.350 -0.007 0.000 0.194 424 E C 1.898 178.581 176.600 0.139 0.000 0.996 424 E CA 0.269 56.564 56.400 -0.174 0.000 0.840 424 E CB -0.078 29.394 29.700 -0.380 0.000 0.772 424 E HN 0.241 nan 8.360 nan 0.000 0.491 425 F N 0.853 120.822 119.950 0.031 0.000 2.163 425 F HA 0.016 4.539 4.527 -0.007 0.000 0.297 425 F C 2.385 178.236 175.800 0.085 0.000 1.094 425 F CA 0.792 58.834 58.000 0.069 0.000 1.290 425 F CB -0.558 38.512 39.000 0.117 0.000 1.017 425 F HN -0.074 nan 8.300 nan 0.000 0.483 426 R N 0.607 121.277 120.500 0.283 0.000 2.127 426 R HA -0.027 4.308 4.340 -0.007 0.000 0.217 426 R C -0.042 176.357 176.300 0.165 0.000 1.074 426 R CA 1.106 57.325 56.100 0.198 0.000 0.991 426 R CB 0.019 30.413 30.300 0.156 0.000 0.895 426 R HN 0.224 nan 8.270 nan 0.000 0.450 427 E N 0.408 120.731 120.200 0.205 0.000 3.786 427 E HA 0.156 4.501 4.350 -0.007 0.000 0.215 427 E C -2.164 174.554 176.600 0.195 0.000 1.188 427 E CA -1.551 54.945 56.400 0.160 0.000 1.248 427 E CB 1.763 31.521 29.700 0.097 0.000 1.260 427 E HN 0.318 nan 8.360 nan 0.000 0.426 428 P HA -0.109 nan 4.420 nan 0.000 0.227 428 P C 1.395 178.764 177.300 0.114 0.000 1.161 428 P CA 0.337 63.556 63.100 0.198 0.000 0.788 428 P CB 0.479 32.270 31.700 0.152 0.000 0.822 429 L N 1.019 122.275 121.223 0.054 0.000 2.131 429 L HA -0.082 4.254 4.340 -0.007 0.000 0.210 429 L C 2.508 179.357 176.870 -0.035 0.000 1.092 429 L CA 1.901 56.748 54.840 0.012 0.000 0.759 429 L CB -1.151 40.912 42.059 0.007 0.000 0.903 429 L HN -0.171 nan 8.230 nan 0.000 0.435 430 K N -1.578 118.759 120.400 -0.105 0.000 2.001 430 K HA -0.218 4.098 4.320 -0.007 0.000 0.208 430 K C 2.088 178.528 176.600 -0.267 0.000 1.048 430 K CA 1.925 58.050 56.287 -0.271 0.000 0.932 430 K CB -0.439 31.759 32.500 -0.502 0.000 0.715 430 K HN 0.332 nan 8.250 nan 0.000 0.437 431 Y N 0.578 120.873 120.300 -0.008 0.000 2.337 431 Y HA -0.088 4.458 4.550 -0.007 0.000 0.293 431 Y C 2.228 178.118 175.900 -0.016 0.000 1.123 431 Y CA 0.565 58.656 58.100 -0.015 0.000 1.201 431 Y CB -0.159 38.291 38.460 -0.016 0.000 1.011 431 Y HN -0.130 nan 8.280 nan 0.000 0.545 432 V N -1.214 118.774 119.914 0.123 0.000 2.358 432 V HA -0.234 3.882 4.120 -0.007 0.000 0.246 432 V C 2.206 178.314 176.094 0.023 0.000 1.047 432 V CA 1.448 63.786 62.300 0.064 0.000 1.035 432 V CB -0.789 31.062 31.823 0.047 0.000 0.658 432 V HN 0.201 nan 8.190 nan 0.000 0.452 433 V N -0.008 119.905 119.914 -0.001 0.000 2.295 433 V HA -0.284 3.831 4.120 -0.007 0.000 0.246 433 V C 2.436 178.515 176.094 -0.026 0.000 1.049 433 V CA 2.202 64.486 62.300 -0.025 0.000 1.024 433 V CB -0.667 31.128 31.823 -0.047 0.000 0.648 433 V HN 0.617 nan 8.190 nan 0.000 0.447 434 E N 0.207 120.392 120.200 -0.026 0.000 2.085 434 E HA -0.238 4.107 4.350 -0.007 0.000 0.194 434 E C 2.295 178.899 176.600 0.007 0.000 0.994 434 E CA 1.406 57.797 56.400 -0.016 0.000 0.801 434 E CB -0.342 29.351 29.700 -0.011 0.000 0.743 434 E HN 0.617 nan 8.360 nan 0.000 0.453 435 A N 1.429 124.266 122.820 0.028 0.000 1.898 435 A HA -0.065 4.251 4.320 -0.007 0.000 0.216 435 A C 2.395 179.983 177.584 0.006 0.000 1.181 435 A CA 1.535 53.586 52.037 0.023 0.000 0.620 435 A CB -0.569 18.450 19.000 0.032 0.000 0.819 435 A HN 0.290 nan 8.150 nan 0.000 0.442 436 A N 0.021 122.843 122.820 0.002 0.000 1.877 436 A HA 0.123 4.438 4.320 -0.007 0.000 0.216 436 A C 2.516 180.095 177.584 -0.008 0.000 1.186 436 A CA 2.210 54.245 52.037 -0.003 0.000 0.620 436 A CB -1.063 17.933 19.000 -0.006 0.000 0.822 436 A HN 1.064 nan 8.150 nan 0.000 0.443 437 A N -0.354 122.457 122.820 -0.016 0.000 1.902 437 A HA -0.183 4.132 4.320 -0.007 0.000 0.217 437 A C 1.909 179.484 177.584 -0.014 0.000 1.181 437 A CA 1.715 53.740 52.037 -0.021 0.000 0.623 437 A CB -0.568 18.411 19.000 -0.035 0.000 0.818 437 A HN 0.637 nan 8.150 nan 0.000 0.443 438 E N -0.430 119.765 120.200 -0.009 0.000 2.118 438 E HA -0.159 4.186 4.350 -0.007 0.000 0.195 438 E C 1.619 178.216 176.600 -0.004 0.000 0.992 438 E CA 1.470 57.867 56.400 -0.005 0.000 0.804 438 E CB -0.265 29.435 29.700 -0.000 0.000 0.741 438 E HN 0.916 nan 8.360 nan 0.000 0.458 439 I N -1.357 119.211 120.570 -0.003 0.000 3.904 439 I HA 0.121 4.287 4.170 -0.007 0.000 0.333 439 I C 1.722 177.839 176.117 0.000 0.000 1.361 439 I CA -0.202 61.096 61.300 -0.002 0.000 1.116 439 I CB 0.123 38.121 38.000 -0.003 0.000 1.028 439 I HN -0.109 nan 8.210 nan 0.000 0.398 440 K N 1.364 121.764 120.400 -0.001 0.000 2.211 440 K HA -0.135 4.181 4.320 -0.007 0.000 0.204 440 K C 0.649 177.252 176.600 0.006 0.000 1.047 440 K CA 2.087 58.376 56.287 0.003 0.000 0.935 440 K CB -0.594 31.906 32.500 -0.001 0.000 0.728 440 K HN 0.419 nan 8.250 nan 0.000 0.452 441 N N 0.684 119.386 118.700 0.002 0.000 2.268 441 N HA 0.041 4.776 4.740 -0.007 0.000 0.204 441 N C -0.177 175.335 175.510 0.003 0.000 1.124 441 N CA -0.020 53.032 53.050 0.003 0.000 0.838 441 N CB 0.770 39.258 38.487 0.001 0.000 0.994 441 N HN 0.369 nan 8.380 nan 0.000 0.489 442 E N -0.193 120.009 120.200 0.002 0.000 2.538 442 E HA 0.145 4.491 4.350 -0.007 0.000 0.207 442 E C 0.029 176.630 176.600 0.002 0.000 1.002 442 E CA 0.011 56.411 56.400 0.001 0.000 0.952 442 E CB 1.048 30.747 29.700 -0.002 0.000 1.031 442 E HN 0.208 nan 8.360 nan 0.000 0.476 443 I N 0.000 120.574 120.570 0.006 0.000 2.984 443 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 443 I CA 0.000 61.306 61.300 0.009 0.000 1.566 443 I CB 0.000 38.012 38.000 0.021 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494