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 1hbu_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 0.000 177.490 177.584 -0.157 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 K N 0.195 120.388 120.400 -0.345 0.000 2.228 3 K HA 0.133 4.450 4.320 -0.006 0.000 0.202 3 K C -0.434 175.760 176.600 -0.678 0.000 1.051 3 K CA 1.313 57.223 56.287 -0.628 0.000 0.960 3 K CB -0.012 31.849 32.500 -1.064 0.000 0.743 3 K HN 0.585 nan 8.250 nan 0.000 0.458 4 F N 0.246 120.233 119.950 0.061 0.000 2.538 4 F HA 0.217 4.741 4.527 -0.005 0.000 0.325 4 F C 1.214 177.050 175.800 0.060 0.000 1.066 4 F CA -1.018 57.021 58.000 0.065 0.000 0.946 4 F CB 1.601 40.652 39.000 0.086 0.000 1.199 4 F HN -0.198 nan 8.300 nan 0.000 0.473 5 E N 0.035 120.388 120.200 0.256 0.000 2.299 5 E HA -0.045 4.302 4.350 -0.006 0.000 0.193 5 E C -0.569 176.124 176.600 0.155 0.000 0.998 5 E CA 0.353 56.848 56.400 0.159 0.000 0.851 5 E CB -0.064 29.712 29.700 0.127 0.000 0.795 5 E HN 0.650 nan 8.360 nan 0.000 0.492 6 D N 1.594 122.108 120.400 0.190 0.000 2.472 6 D HA 0.052 4.688 4.640 -0.006 0.000 0.237 6 D C -0.128 176.262 176.300 0.150 0.000 1.141 6 D CA 0.797 54.896 54.000 0.166 0.000 0.875 6 D CB 0.651 41.559 40.800 0.179 0.000 1.192 6 D HN -0.153 nan 8.370 nan 0.000 0.450 7 K N 0.541 121.021 120.400 0.134 0.000 2.385 7 K HA 0.669 4.986 4.320 -0.006 0.000 0.248 7 K C -1.057 175.612 176.600 0.115 0.000 0.955 7 K CA -1.120 55.231 56.287 0.107 0.000 0.816 7 K CB 2.324 34.873 32.500 0.082 0.000 1.250 7 K HN 0.333 nan 8.250 nan 0.000 0.434 8 V N -1.737 118.220 119.914 0.071 0.000 2.962 8 V HA 0.495 4.611 4.120 -0.006 0.000 0.313 8 V C -1.018 175.088 176.094 0.020 0.000 1.099 8 V CA -1.090 61.233 62.300 0.037 0.000 0.971 8 V CB 2.043 33.821 31.823 -0.076 0.000 1.028 8 V HN 0.580 nan 8.190 nan 0.000 0.430 9 D N 2.847 123.275 120.400 0.047 0.000 2.210 9 D HA 0.588 5.225 4.640 -0.006 0.000 0.249 9 D C -0.395 175.917 176.300 0.021 0.000 1.062 9 D CA 0.061 54.078 54.000 0.028 0.000 0.891 9 D CB 2.013 42.881 40.800 0.113 0.000 1.186 9 D HN 0.573 nan 8.370 nan 0.000 0.432 10 L N 2.346 123.500 121.223 -0.115 0.000 2.282 10 L HA 0.378 4.715 4.340 -0.006 0.000 0.288 10 L C -0.662 176.047 176.870 -0.268 0.000 1.033 10 L CA -0.769 54.010 54.840 -0.102 0.000 0.807 10 L CB 0.480 42.477 42.059 -0.103 0.000 1.209 10 L HN 0.255 nan 8.230 nan 0.000 0.423 11 Y N 0.509 120.741 120.300 -0.115 0.000 2.549 11 Y HA 0.325 4.872 4.550 -0.005 0.000 0.339 11 Y C 0.233 176.054 175.900 -0.132 0.000 1.053 11 Y CA -0.987 57.029 58.100 -0.140 0.000 1.105 11 Y CB 1.585 39.941 38.460 -0.173 0.000 1.258 11 Y HN 0.624 nan 8.280 nan 0.000 0.478 12 D N -0.999 119.394 120.400 -0.012 0.000 2.539 12 D HA 0.071 4.708 4.640 -0.006 0.000 0.276 12 D C 0.281 176.565 176.300 -0.027 0.000 1.206 12 D CA -0.458 53.519 54.000 -0.040 0.000 1.081 12 D CB 0.260 41.017 40.800 -0.071 0.000 1.142 12 D HN 0.581 nan 8.370 nan 0.000 0.595 13 D N -1.752 118.647 120.400 -0.002 0.000 2.340 13 D HA -0.062 4.575 4.640 -0.006 0.000 0.220 13 D C 0.787 177.156 176.300 0.114 0.000 1.039 13 D CA 0.110 54.150 54.000 0.067 0.000 0.866 13 D CB -0.010 40.827 40.800 0.062 0.000 0.913 13 D HN 0.124 nan 8.370 nan 0.000 0.523 14 R N -0.026 120.480 120.500 0.011 0.000 2.427 14 R HA 0.332 4.668 4.340 -0.006 0.000 0.262 14 R C 1.334 177.432 176.300 -0.338 0.000 0.943 14 R CA 0.355 56.467 56.100 0.019 0.000 1.081 14 R CB -0.201 30.106 30.300 0.013 0.000 1.166 14 R HN 0.275 nan 8.270 nan 0.000 0.534 15 G N 1.861 110.221 108.800 -0.733 0.000 2.160 15 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.251 15 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.251 15 G C -0.258 174.391 174.900 -0.418 0.000 1.008 15 G CA -0.055 44.239 45.100 -1.343 0.000 0.724 15 G HN 0.270 nan 8.290 nan 0.000 0.514 16 N N -0.207 118.397 118.700 -0.160 0.000 2.456 16 N HA 0.481 5.218 4.740 -0.006 0.000 0.288 16 N C 0.245 175.695 175.510 -0.100 0.000 1.059 16 N CA -0.703 52.315 53.050 -0.053 0.000 0.946 16 N CB 1.670 40.106 38.487 -0.084 0.000 1.150 16 N HN 0.251 nan 8.380 nan 0.000 0.479 17 L N 2.498 123.565 121.223 -0.261 0.000 2.499 17 L HA -0.000 4.336 4.340 -0.006 0.000 0.273 17 L C 0.694 177.314 176.870 -0.415 0.000 1.195 17 L CA 0.553 54.964 54.840 -0.714 0.000 0.882 17 L CB 0.554 42.303 42.059 -0.516 0.000 1.133 17 L HN 0.406 nan 8.230 nan 0.000 0.483 18 V N 2.534 122.195 119.914 -0.422 0.000 2.908 18 V HA 0.326 4.442 4.120 -0.006 0.000 0.240 18 V C 0.044 176.015 176.094 -0.205 0.000 1.117 18 V CA 0.451 62.608 62.300 -0.238 0.000 1.133 18 V CB 0.167 31.882 31.823 -0.180 0.000 0.857 18 V HN 0.847 nan 8.190 nan 0.000 0.478 19 E N -0.230 119.829 120.200 -0.234 0.000 2.347 19 E HA 0.359 4.705 4.350 -0.006 0.000 0.285 19 E C -1.171 175.336 176.600 -0.155 0.000 0.925 19 E CA -0.320 55.986 56.400 -0.156 0.000 0.779 19 E CB 1.680 31.316 29.700 -0.107 0.000 1.233 19 E HN 0.380 nan 8.360 nan 0.000 0.414 20 E N 2.500 122.635 120.200 -0.109 0.000 2.283 20 E HA 0.261 4.608 4.350 -0.006 0.000 0.271 20 E C -0.493 176.089 176.600 -0.030 0.000 1.031 20 E CA -0.679 55.679 56.400 -0.071 0.000 0.868 20 E CB 0.888 30.559 29.700 -0.048 0.000 1.094 20 E HN 0.394 nan 8.360 nan 0.000 0.401 21 Q N -0.465 119.334 119.800 -0.002 0.000 2.452 21 Q HA -0.154 4.182 4.340 -0.006 0.000 0.318 21 Q C -1.114 174.895 176.000 0.015 0.000 1.386 21 Q CA 0.421 56.236 55.803 0.020 0.000 0.872 21 Q CB -1.851 26.898 28.738 0.020 0.000 1.151 21 Q HN 0.285 nan 8.270 nan 0.000 0.417 22 V N 1.033 120.952 119.914 0.009 0.000 2.465 22 V HA 0.252 4.369 4.120 -0.006 0.000 0.279 22 V C -1.745 174.370 176.094 0.034 0.000 1.045 22 V CA -1.489 60.817 62.300 0.010 0.000 0.938 22 V CB 1.245 33.063 31.823 -0.008 0.000 0.986 22 V HN 0.137 nan 8.190 nan 0.000 0.467 23 P HA -0.050 nan 4.420 nan 0.000 0.261 23 P C 0.711 178.060 177.300 0.082 0.000 1.173 23 P CA -0.012 63.129 63.100 0.069 0.000 0.760 23 P CB 0.472 32.207 31.700 0.058 0.000 0.783 24 L N 5.019 126.314 121.223 0.120 0.000 2.051 24 L HA -0.239 4.098 4.340 -0.006 0.000 0.214 24 L C 1.631 178.582 176.870 0.135 0.000 1.076 24 L CA 2.046 56.965 54.840 0.133 0.000 0.758 24 L CB -1.206 40.965 42.059 0.185 0.000 0.890 24 L HN 0.389 nan 8.230 nan 0.000 0.433 25 E N -0.619 119.680 120.200 0.164 0.000 2.472 25 E HA -0.081 4.266 4.350 -0.006 0.000 0.200 25 E C 2.026 178.665 176.600 0.065 0.000 1.046 25 E CA 0.583 57.065 56.400 0.137 0.000 0.871 25 E CB -0.253 29.533 29.700 0.142 0.000 0.806 25 E HN 0.671 nan 8.360 nan 0.000 0.533 26 A N 0.507 123.355 122.820 0.047 0.000 2.121 26 A HA -0.064 4.252 4.320 -0.006 0.000 0.218 26 A C 1.837 179.427 177.584 0.010 0.000 1.154 26 A CA 0.715 52.764 52.037 0.020 0.000 0.679 26 A CB -0.128 18.880 19.000 0.013 0.000 0.795 26 A HN 0.199 nan 8.150 nan 0.000 0.458 27 L N -0.495 120.741 121.223 0.021 0.000 2.607 27 L HA 0.123 4.460 4.340 -0.006 0.000 0.228 27 L C 1.123 177.992 176.870 -0.001 0.000 1.123 27 L CA -0.187 54.659 54.840 0.010 0.000 0.890 27 L CB 0.118 42.187 42.059 0.017 0.000 1.103 27 L HN 0.282 nan 8.230 nan 0.000 0.468 28 S N 0.678 116.374 115.700 -0.007 0.000 2.537 28 S HA 0.081 4.548 4.470 -0.006 0.000 0.286 28 S C -1.278 173.204 174.600 -0.197 0.000 1.299 28 S CA -1.120 57.024 58.200 -0.094 0.000 1.067 28 S CB 0.959 64.112 63.200 -0.077 0.000 0.864 28 S HN -0.025 nan 8.310 nan 0.000 0.494 29 P HA -0.163 nan 4.420 nan 0.000 0.218 29 P C 1.164 178.274 177.300 -0.316 0.000 1.152 29 P CA 1.372 64.276 63.100 -0.327 0.000 0.857 29 P CB 0.007 31.439 31.700 -0.447 0.000 0.787 30 L N -1.954 119.012 121.223 -0.428 0.000 2.275 30 L HA -0.104 4.233 4.340 -0.006 0.000 0.215 30 L C 2.205 178.997 176.870 -0.130 0.000 1.119 30 L CA 1.201 55.891 54.840 -0.250 0.000 0.790 30 L CB -0.431 41.489 42.059 -0.233 0.000 0.919 30 L HN -0.005 nan 8.230 nan 0.000 0.443 31 R N -1.622 118.809 120.500 -0.114 0.000 2.412 31 R HA 0.172 4.509 4.340 -0.006 0.000 0.212 31 R C 0.555 176.827 176.300 -0.046 0.000 0.878 31 R CA -0.044 56.021 56.100 -0.059 0.000 1.022 31 R CB -0.339 29.939 30.300 -0.037 0.000 1.265 31 R HN 0.148 nan 8.270 nan 0.000 0.620 32 N N 3.712 122.380 118.700 -0.054 0.000 2.444 32 N HA 0.082 4.818 4.740 -0.006 0.000 0.271 32 N C -1.789 173.705 175.510 -0.026 0.000 1.069 32 N CA -1.495 51.536 53.050 -0.031 0.000 0.965 32 N CB 1.981 40.451 38.487 -0.028 0.000 1.092 32 N HN -0.111 nan 8.380 nan 0.000 0.476 33 P HA -0.001 nan 4.420 nan 0.000 0.222 33 P C 0.771 178.068 177.300 -0.005 0.000 1.153 33 P CA 0.608 63.702 63.100 -0.011 0.000 0.798 33 P CB 0.291 31.986 31.700 -0.007 0.000 0.796 34 A N 0.277 123.104 122.820 0.011 0.000 1.929 34 A HA -0.078 4.238 4.320 -0.006 0.000 0.216 34 A C 2.312 179.909 177.584 0.023 0.000 1.176 34 A CA 0.950 53.003 52.037 0.028 0.000 0.628 34 A CB -1.400 17.648 19.000 0.080 0.000 0.816 34 A HN 0.071 nan 8.150 nan 0.000 0.444 35 I N -0.384 120.191 120.570 0.010 0.000 2.179 35 I HA -0.290 3.877 4.170 -0.006 0.000 0.242 35 I C 2.528 178.637 176.117 -0.013 0.000 1.088 35 I CA 1.941 63.240 61.300 -0.003 0.000 1.357 35 I CB -0.334 37.647 38.000 -0.031 0.000 1.051 35 I HN 0.390 nan 8.210 nan 0.000 0.409 36 K N 0.777 121.162 120.400 -0.024 0.000 2.044 36 K HA -0.272 4.045 4.320 -0.006 0.000 0.210 36 K C 2.348 178.942 176.600 -0.011 0.000 1.049 36 K CA 2.202 58.474 56.287 -0.023 0.000 0.927 36 K CB -0.213 32.273 32.500 -0.024 0.000 0.713 36 K HN 0.153 nan 8.250 nan 0.000 0.443 37 S N 0.013 115.709 115.700 -0.007 0.000 2.383 37 S HA -0.080 4.386 4.470 -0.006 0.000 0.227 37 S C 1.904 176.527 174.600 0.040 0.000 1.026 37 S CA 1.142 59.336 58.200 -0.010 0.000 0.981 37 S CB -0.270 62.906 63.200 -0.040 0.000 0.818 37 S HN 0.370 nan 8.310 nan 0.000 0.472 38 I N 0.953 121.567 120.570 0.074 0.000 2.142 38 I HA -0.139 4.028 4.170 -0.006 0.000 0.240 38 I C 2.341 178.531 176.117 0.121 0.000 1.078 38 I CA 1.080 62.493 61.300 0.189 0.000 1.343 38 I CB -0.440 37.646 38.000 0.143 0.000 1.046 38 I HN 0.185 nan 8.210 nan 0.000 0.405 39 V N 0.481 120.409 119.914 0.023 0.000 2.287 39 V HA -0.325 3.792 4.120 -0.006 0.000 0.248 39 V C 2.416 178.480 176.094 -0.050 0.000 1.053 39 V CA 1.964 64.243 62.300 -0.036 0.000 1.027 39 V CB -0.790 31.007 31.823 -0.043 0.000 0.646 39 V HN 0.490 nan 8.190 nan 0.000 0.447 40 Q N -0.087 119.692 119.800 -0.035 0.000 2.119 40 Q HA -0.092 4.244 4.340 -0.006 0.000 0.201 40 Q C 2.406 178.358 176.000 -0.081 0.000 0.972 40 Q CA 1.489 57.242 55.803 -0.083 0.000 0.847 40 Q CB -0.535 28.170 28.738 -0.056 0.000 0.903 40 Q HN 0.721 nan 8.270 nan 0.000 0.433 41 G N 1.399 110.234 108.800 0.059 0.000 2.421 41 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.216 41 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.216 41 G C 1.431 176.482 174.900 0.252 0.000 1.171 41 G CA 0.603 45.834 45.100 0.218 0.000 0.775 41 G HN 0.221 nan 8.290 nan 0.000 0.543 42 I N 0.343 120.956 120.570 0.072 0.000 2.394 42 I HA -0.130 4.037 4.170 -0.006 0.000 0.251 42 I C 2.752 178.800 176.117 -0.115 0.000 1.136 42 I CA 1.023 62.235 61.300 -0.146 0.000 1.425 42 I CB -0.128 37.679 38.000 -0.321 0.000 1.079 42 I HN 0.157 nan 8.210 nan 0.000 0.425 43 K N 0.888 121.180 120.400 -0.180 0.000 2.097 43 K HA -0.175 4.141 4.320 -0.006 0.000 0.206 43 K C 1.948 178.353 176.600 -0.326 0.000 1.049 43 K CA 1.338 57.472 56.287 -0.256 0.000 0.933 43 K CB -0.163 32.130 32.500 -0.346 0.000 0.717 43 K HN 0.441 nan 8.250 nan 0.000 0.442 44 R N 0.212 120.504 120.500 -0.346 0.000 2.362 44 R HA 0.125 4.461 4.340 -0.006 0.000 0.227 44 R C -0.309 176.006 176.300 0.025 0.000 0.905 44 R CA 0.087 56.009 56.100 -0.296 0.000 1.067 44 R CB 0.402 30.482 30.300 -0.367 0.000 1.078 44 R HN -0.190 nan 8.270 nan 0.000 0.516 45 T N 1.393 115.986 114.554 0.065 0.000 2.829 45 T HA 0.488 4.834 4.350 -0.006 0.000 0.282 45 T C -0.892 173.879 174.700 0.118 0.000 0.990 45 T CA -0.392 61.728 62.100 0.035 0.000 1.028 45 T CB 2.193 71.044 68.868 -0.027 0.000 0.951 45 T HN -0.062 nan 8.240 nan 0.000 0.460 46 V N 1.943 121.876 119.914 0.032 0.000 2.760 46 V HA 0.751 4.868 4.120 -0.006 0.000 0.309 46 V C -0.205 175.897 176.094 0.013 0.000 1.077 46 V CA -1.202 61.164 62.300 0.109 0.000 0.910 46 V CB 1.913 33.788 31.823 0.087 0.000 1.008 46 V HN 1.067 nan 8.190 nan 0.000 0.424 47 A N 3.965 126.855 122.820 0.116 0.000 2.290 47 A HA 0.816 5.133 4.320 -0.006 0.000 0.310 47 A C -0.621 176.936 177.584 -0.045 0.000 1.202 47 A CA -0.451 51.608 52.037 0.037 0.000 0.837 47 A CB 1.079 20.171 19.000 0.154 0.000 1.139 47 A HN 0.747 nan 8.150 nan 0.000 0.509 48 V N 3.481 123.311 119.914 -0.139 0.000 2.384 48 V HA 0.247 4.363 4.120 -0.006 0.000 0.287 48 V C -0.083 175.901 176.094 -0.183 0.000 1.020 48 V CA -0.816 61.329 62.300 -0.258 0.000 0.850 48 V CB 1.477 32.934 31.823 -0.609 0.000 0.987 48 V HN 0.884 nan 8.190 nan 0.000 0.436 49 N N 4.686 123.308 118.700 -0.130 0.000 2.645 49 N HA 0.312 5.048 4.740 -0.006 0.000 0.233 49 N C 0.722 176.185 175.510 -0.079 0.000 1.058 49 N CA -0.137 52.867 53.050 -0.076 0.000 0.942 49 N CB 0.841 39.306 38.487 -0.035 0.000 1.210 49 N HN 0.662 nan 8.380 nan 0.000 0.512 50 L N 1.504 122.681 121.223 -0.078 0.000 2.093 50 L HA -0.054 4.282 4.340 -0.006 0.000 0.208 50 L C 2.153 179.023 176.870 0.000 0.000 1.085 50 L CA 0.891 55.710 54.840 -0.035 0.000 0.755 50 L CB -0.127 41.933 42.059 0.002 0.000 0.904 50 L HN 0.593 nan 8.230 nan 0.000 0.435 51 E N 0.496 120.695 120.200 -0.001 0.000 2.051 51 E HA -0.206 4.141 4.350 -0.006 0.000 0.192 51 E C 2.176 178.777 176.600 0.001 0.000 0.991 51 E CA 1.308 57.711 56.400 0.005 0.000 0.799 51 E CB -0.192 29.511 29.700 0.005 0.000 0.748 51 E HN 0.438 nan 8.360 nan 0.000 0.449 52 G N 1.339 110.137 108.800 -0.004 0.000 2.476 52 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.218 52 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.218 52 G C 1.607 176.506 174.900 -0.001 0.000 1.164 52 G CA 1.132 46.231 45.100 -0.002 0.000 0.768 52 G HN 0.283 nan 8.290 nan 0.000 0.560 53 I N 0.277 120.844 120.570 -0.005 0.000 2.252 53 I HA -0.119 4.047 4.170 -0.006 0.000 0.245 53 I C 2.659 178.781 176.117 0.007 0.000 1.102 53 I CA 1.416 62.719 61.300 0.005 0.000 1.385 53 I CB -0.221 37.785 38.000 0.009 0.000 1.064 53 I HN 0.307 nan 8.210 nan 0.000 0.414 54 E N 1.188 121.391 120.200 0.006 0.000 2.051 54 E HA -0.253 4.094 4.350 -0.006 0.000 0.192 54 E C 1.928 178.519 176.600 -0.015 0.000 0.991 54 E CA 1.509 57.904 56.400 -0.008 0.000 0.799 54 E CB 0.072 29.772 29.700 -0.001 0.000 0.748 54 E HN 0.423 nan 8.360 nan 0.000 0.449 55 N N 0.576 119.272 118.700 -0.006 0.000 2.120 55 N HA -0.142 4.595 4.740 -0.006 0.000 0.188 55 N C 1.697 177.204 175.510 -0.004 0.000 1.024 55 N CA 1.337 54.383 53.050 -0.006 0.000 0.852 55 N CB -0.608 37.879 38.487 -0.000 0.000 1.003 55 N HN 0.256 nan 8.380 nan 0.000 0.424 56 A N 1.291 124.111 122.820 0.000 0.000 1.917 56 A HA -0.113 4.204 4.320 -0.006 0.000 0.219 56 A C 2.392 179.976 177.584 -0.000 0.000 1.182 56 A CA 1.133 53.172 52.037 0.004 0.000 0.633 56 A CB -0.806 18.201 19.000 0.011 0.000 0.819 56 A HN 0.233 nan 8.150 nan 0.000 0.448 57 L N -1.171 120.047 121.223 -0.008 0.000 2.056 57 L HA -0.149 4.188 4.340 -0.006 0.000 0.207 57 L C 2.533 179.388 176.870 -0.025 0.000 1.078 57 L CA 1.631 56.461 54.840 -0.017 0.000 0.749 57 L CB -0.346 41.693 42.059 -0.033 0.000 0.901 57 L HN 0.318 nan 8.230 nan 0.000 0.433 58 K N -0.674 119.708 120.400 -0.031 0.000 2.283 58 K HA -0.104 4.213 4.320 -0.006 0.000 0.202 58 K C 1.781 178.370 176.600 -0.018 0.000 1.048 58 K CA 1.693 57.961 56.287 -0.032 0.000 0.948 58 K CB -0.053 32.427 32.500 -0.033 0.000 0.742 58 K HN 0.454 nan 8.250 nan 0.000 0.458 59 T N -3.510 111.037 114.554 -0.011 0.000 3.023 59 T HA 0.358 4.705 4.350 -0.006 0.000 0.253 59 T C 0.967 175.666 174.700 -0.002 0.000 1.038 59 T CA 0.228 62.325 62.100 -0.005 0.000 0.962 59 T CB 0.564 69.431 68.868 -0.002 0.000 1.018 59 T HN 0.105 nan 8.240 nan 0.000 0.521 60 A N 0.993 123.812 122.820 -0.001 0.000 2.826 60 A HA -0.206 4.110 4.320 -0.006 0.000 0.274 60 A C 0.319 177.908 177.584 0.008 0.000 1.443 60 A CA 1.159 53.198 52.037 0.004 0.000 0.833 60 A CB -2.561 16.442 19.000 0.004 0.000 1.023 60 A HN 0.666 nan 8.150 nan 0.000 0.600 61 K N 0.211 120.616 120.400 0.008 0.000 2.231 61 K HA 0.477 4.794 4.320 -0.006 0.000 0.275 61 K C -0.018 176.593 176.600 0.017 0.000 1.105 61 K CA 0.385 56.680 56.287 0.012 0.000 0.931 61 K CB 1.041 33.548 32.500 0.011 0.000 1.296 61 K HN 0.913 nan 8.250 nan 0.000 0.446 62 V N -1.600 118.326 119.914 0.021 0.000 3.114 62 V HA 0.856 4.973 4.120 -0.006 0.000 0.308 62 V C 0.593 176.706 176.094 0.032 0.000 1.168 62 V CA -0.312 62.005 62.300 0.028 0.000 1.015 62 V CB 1.559 33.400 31.823 0.029 0.000 1.050 62 V HN 0.762 nan 8.190 nan 0.000 0.433 63 G N -0.053 108.772 108.800 0.042 0.000 2.175 63 G HA2 0.422 4.379 3.960 -0.006 0.000 0.244 63 G HA3 0.422 4.379 3.960 -0.006 0.000 0.244 63 G C 1.298 176.224 174.900 0.043 0.000 0.982 63 G CA 0.337 45.464 45.100 0.046 0.000 0.641 63 G HN 3.085 nan 8.290 nan 0.000 0.527 64 G N -1.467 107.356 108.800 0.039 0.000 2.361 64 G HA2 0.479 4.436 3.960 -0.006 0.000 0.331 64 G HA3 0.479 4.436 3.960 -0.006 0.000 0.331 64 G C -3.094 171.823 174.900 0.028 0.000 1.324 64 G CA -0.039 45.082 45.100 0.035 0.000 0.984 64 G HN 0.614 nan 8.290 nan 0.000 0.586 65 P HA 0.412 nan 4.420 nan 0.000 0.262 65 P C 0.787 178.098 177.300 0.019 0.000 1.199 65 P CA 1.900 65.013 63.100 0.022 0.000 0.763 65 P CB 1.085 32.798 31.700 0.021 0.000 0.790 66 A N 1.721 124.552 122.820 0.018 0.000 3.172 66 A HA -0.225 4.092 4.320 -0.006 0.000 0.263 66 A C 0.673 178.265 177.584 0.014 0.000 1.215 66 A CA 0.819 52.865 52.037 0.015 0.000 1.065 66 A CB -2.446 16.562 19.000 0.013 0.000 1.148 66 A HN 0.551 nan 8.150 nan 0.000 0.904 67 C N 0.201 119.510 119.300 0.016 0.000 2.536 67 C HA 0.671 5.128 4.460 -0.006 0.000 0.396 67 C C 0.553 175.552 174.990 0.015 0.000 1.279 67 C CA 0.347 59.375 59.018 0.016 0.000 2.148 67 C CB 0.797 28.549 27.740 0.019 0.000 2.584 67 C HN 0.693 nan 8.230 nan 0.000 0.579 68 K N 2.364 122.772 120.400 0.013 0.000 2.557 68 K HA 0.599 4.915 4.320 -0.006 0.000 0.261 68 K C -1.844 174.762 176.600 0.010 0.000 0.932 68 K CA -0.490 55.803 56.287 0.011 0.000 0.829 68 K CB 1.084 33.589 32.500 0.009 0.000 1.358 68 K HN 0.704 nan 8.250 nan 0.000 0.430 69 I N 5.070 125.646 120.570 0.010 0.000 2.405 69 I HA 0.274 4.441 4.170 -0.006 0.000 0.280 69 I C 0.095 176.216 176.117 0.007 0.000 1.027 69 I CA -0.720 60.585 61.300 0.009 0.000 1.161 69 I CB 1.418 39.425 38.000 0.012 0.000 1.300 69 I HN 0.511 nan 8.210 nan 0.000 0.463 70 M N 4.504 124.107 119.600 0.005 0.000 2.251 70 M HA 0.145 4.621 4.480 -0.006 0.000 0.343 70 M C 1.409 177.711 176.300 0.003 0.000 1.245 70 M CA 1.074 56.376 55.300 0.003 0.000 1.061 70 M CB 0.213 32.815 32.600 0.002 0.000 1.723 70 M HN 0.962 nan 8.290 nan 0.000 0.449 71 G N 1.728 110.529 108.800 0.002 0.000 2.176 71 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.253 71 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.253 71 G C 0.812 175.714 174.900 0.004 0.000 0.979 71 G CA -0.237 44.864 45.100 0.001 0.000 0.641 71 G HN 0.635 nan 8.290 nan 0.000 0.530 72 R N 0.645 121.148 120.500 0.006 0.000 2.359 72 R HA 0.233 4.569 4.340 -0.006 0.000 0.231 72 R C 0.446 176.749 176.300 0.005 0.000 0.913 72 R CA 0.054 56.160 56.100 0.010 0.000 1.075 72 R CB 0.108 30.416 30.300 0.014 0.000 1.087 72 R HN 0.572 nan 8.270 nan 0.000 0.515 73 E N 0.936 121.135 120.200 -0.001 0.000 2.452 73 E HA 0.078 4.425 4.350 -0.006 0.000 0.261 73 E C -0.396 176.195 176.600 -0.016 0.000 0.987 73 E CA 0.602 56.997 56.400 -0.009 0.000 0.926 73 E CB 0.495 30.188 29.700 -0.011 0.000 0.934 73 E HN 0.020 nan 8.360 nan 0.000 0.452 74 L N 2.601 123.807 121.223 -0.029 0.000 2.406 74 L HA 0.285 4.621 4.340 -0.006 0.000 0.272 74 L C -0.697 176.122 176.870 -0.085 0.000 0.980 74 L CA -0.881 53.929 54.840 -0.050 0.000 0.831 74 L CB 1.808 43.838 42.059 -0.047 0.000 1.253 74 L HN 0.449 nan 8.230 nan 0.000 0.406 75 D N 4.848 125.191 120.400 -0.096 0.000 2.500 75 D HA 0.425 5.062 4.640 -0.006 0.000 0.219 75 D C -0.963 175.214 176.300 -0.205 0.000 1.137 75 D CA 0.043 53.976 54.000 -0.112 0.000 0.946 75 D CB 0.273 41.030 40.800 -0.072 0.000 1.022 75 D HN 0.268 nan 8.370 nan 0.000 0.518 76 L N 2.309 123.355 121.223 -0.294 0.000 2.333 76 L HA 0.335 4.671 4.340 -0.006 0.000 0.280 76 L C 0.270 176.901 176.870 -0.398 0.000 1.004 76 L CA -1.058 53.418 54.840 -0.607 0.000 0.820 76 L CB 1.866 43.382 42.059 -0.905 0.000 1.247 76 L HN 0.105 nan 8.230 nan 0.000 0.416 77 D N 3.097 123.316 120.400 -0.301 0.000 2.767 77 D HA 0.106 4.743 4.640 -0.006 0.000 0.231 77 D C 1.081 177.494 176.300 0.188 0.000 1.105 77 D CA 0.299 54.300 54.000 0.002 0.000 1.024 77 D CB 0.202 41.063 40.800 0.101 0.000 1.123 77 D HN 0.443 nan 8.370 nan 0.000 0.470 78 I N 0.324 120.970 120.570 0.127 0.000 2.202 78 I HA -0.257 3.910 4.170 -0.006 0.000 0.242 78 I C 2.252 178.483 176.117 0.189 0.000 1.091 78 I CA 0.550 62.002 61.300 0.254 0.000 1.368 78 I CB 0.086 38.182 38.000 0.160 0.000 1.058 78 I HN 0.153 nan 8.210 nan 0.000 0.410 79 V N 0.906 120.888 119.914 0.113 0.000 2.358 79 V HA -0.200 3.917 4.120 -0.006 0.000 0.246 79 V C 2.544 178.690 176.094 0.087 0.000 1.047 79 V CA 2.102 64.453 62.300 0.085 0.000 1.035 79 V CB -1.341 30.513 31.823 0.052 0.000 0.658 79 V HN 0.583 nan 8.190 nan 0.000 0.452 80 G N 0.070 108.927 108.800 0.096 0.000 2.448 80 G HA2 -0.199 3.758 3.960 -0.006 0.000 0.219 80 G HA3 -0.199 3.758 3.960 -0.006 0.000 0.219 80 G C 1.101 176.055 174.900 0.091 0.000 1.127 80 G CA 0.679 45.831 45.100 0.086 0.000 0.766 80 G HN 0.560 nan 8.290 nan 0.000 0.552 81 N N 0.467 119.244 118.700 0.128 0.000 2.275 81 N HA 0.251 4.988 4.740 -0.006 0.000 0.236 81 N C 1.901 177.445 175.510 0.058 0.000 1.154 81 N CA 0.457 53.550 53.050 0.072 0.000 0.866 81 N CB 0.871 39.381 38.487 0.038 0.000 1.093 81 N HN 0.247 nan 8.380 nan 0.000 0.515 82 A N 1.132 124.001 122.820 0.081 0.000 1.908 82 A HA -0.218 4.098 4.320 -0.006 0.000 0.218 82 A C 2.202 179.825 177.584 0.065 0.000 1.181 82 A CA 1.598 53.691 52.037 0.093 0.000 0.627 82 A CB -0.228 18.824 19.000 0.086 0.000 0.818 82 A HN 0.236 nan 8.150 nan 0.000 0.445 83 E N 0.161 120.382 120.200 0.035 0.000 2.047 83 E HA -0.138 4.208 4.350 -0.006 0.000 0.191 83 E C 2.217 178.810 176.600 -0.012 0.000 0.987 83 E CA 1.665 58.073 56.400 0.015 0.000 0.799 83 E CB -0.542 29.162 29.700 0.006 0.000 0.752 83 E HN 0.460 nan 8.360 nan 0.000 0.449 84 S N -0.679 115.002 115.700 -0.032 0.000 2.356 84 S HA -0.120 4.346 4.470 -0.006 0.000 0.223 84 S C 2.024 176.572 174.600 -0.087 0.000 1.032 84 S CA 1.428 59.587 58.200 -0.068 0.000 1.005 84 S CB -0.429 62.712 63.200 -0.097 0.000 0.867 84 S HN 0.383 nan 8.310 nan 0.000 0.449 85 I N 1.627 122.156 120.570 -0.068 0.000 2.179 85 I HA -0.156 4.011 4.170 -0.006 0.000 0.242 85 I C 2.849 178.887 176.117 -0.131 0.000 1.088 85 I CA 1.181 62.436 61.300 -0.075 0.000 1.357 85 I CB -0.556 37.471 38.000 0.045 0.000 1.051 85 I HN 0.397 nan 8.210 nan 0.000 0.409 86 A N 0.681 123.491 122.820 -0.017 0.000 1.902 86 A HA -0.172 4.145 4.320 -0.006 0.000 0.217 86 A C 2.530 180.045 177.584 -0.115 0.000 1.181 86 A CA 1.907 53.927 52.037 -0.028 0.000 0.623 86 A CB -0.844 18.221 19.000 0.109 0.000 0.818 86 A HN 0.442 nan 8.150 nan 0.000 0.443 87 A N -0.195 122.574 122.820 -0.085 0.000 1.902 87 A HA 0.182 4.499 4.320 -0.006 0.000 0.217 87 A C 2.507 180.018 177.584 -0.123 0.000 1.181 87 A CA 2.050 54.035 52.037 -0.086 0.000 0.623 87 A CB -0.994 17.968 19.000 -0.064 0.000 0.818 87 A HN 1.037 nan 8.150 nan 0.000 0.443 88 A N -0.164 122.567 122.820 -0.149 0.000 1.898 88 A HA 0.194 4.510 4.320 -0.006 0.000 0.216 88 A C 2.501 179.950 177.584 -0.225 0.000 1.181 88 A CA 1.998 53.938 52.037 -0.163 0.000 0.620 88 A CB -0.998 17.909 19.000 -0.154 0.000 0.819 88 A HN 1.033 nan 8.150 nan 0.000 0.442 89 A N -0.164 122.432 122.820 -0.373 0.000 1.902 89 A HA -0.183 4.133 4.320 -0.006 0.000 0.217 89 A C 2.133 179.537 177.584 -0.300 0.000 1.181 89 A CA 2.029 53.754 52.037 -0.521 0.000 0.623 89 A CB -0.478 17.726 19.000 -1.327 0.000 0.818 89 A HN 0.553 nan 8.150 nan 0.000 0.443 90 K N -0.220 120.050 120.400 -0.218 0.000 2.063 90 K HA -0.232 4.085 4.320 -0.006 0.000 0.208 90 K C 2.056 178.605 176.600 -0.085 0.000 1.048 90 K CA 1.777 58.001 56.287 -0.106 0.000 0.928 90 K CB -0.184 32.276 32.500 -0.066 0.000 0.713 90 K HN 0.632 nan 8.250 nan 0.000 0.442 91 E N 0.171 120.314 120.200 -0.095 0.000 2.118 91 E HA -0.215 4.131 4.350 -0.006 0.000 0.195 91 E C 1.886 178.443 176.600 -0.071 0.000 0.992 91 E CA 1.498 57.854 56.400 -0.074 0.000 0.804 91 E CB 0.005 29.660 29.700 -0.075 0.000 0.741 91 E HN 0.371 nan 8.360 nan 0.000 0.458 92 M N -0.155 119.391 119.600 -0.089 0.000 2.288 92 M HA -0.024 4.453 4.480 -0.006 0.000 0.266 92 M C 2.148 178.414 176.300 -0.057 0.000 1.072 92 M CA 0.857 56.112 55.300 -0.073 0.000 1.132 92 M CB 0.037 32.584 32.600 -0.088 0.000 1.386 92 M HN 0.178 nan 8.290 nan 0.000 0.432 93 I N 0.330 120.867 120.570 -0.056 0.000 2.252 93 I HA -0.206 3.961 4.170 -0.006 0.000 0.245 93 I C 1.541 177.649 176.117 -0.015 0.000 1.102 93 I CA 0.525 61.811 61.300 -0.022 0.000 1.385 93 I CB -0.460 37.543 38.000 0.005 0.000 1.064 93 I HN 0.388 nan 8.210 nan 0.000 0.414 94 Q N 0.951 120.739 119.800 -0.020 0.000 2.474 94 Q HA 0.043 4.380 4.340 -0.006 0.000 0.256 94 Q C 0.690 176.679 176.000 -0.018 0.000 1.048 94 Q CA -0.034 55.761 55.803 -0.013 0.000 0.922 94 Q CB 1.242 29.970 28.738 -0.018 0.000 1.288 94 Q HN 0.051 nan 8.270 nan 0.000 0.484 95 V N 0.995 120.901 119.914 -0.013 0.000 2.492 95 V HA 0.030 4.147 4.120 -0.006 0.000 0.241 95 V C 0.943 177.027 176.094 -0.016 0.000 1.041 95 V CA 1.559 63.849 62.300 -0.017 0.000 1.057 95 V CB 0.315 32.130 31.823 -0.014 0.000 0.711 95 V HN 1.049 nan 8.190 nan 0.000 0.468 96 T N -1.785 112.762 114.554 -0.012 0.000 2.906 96 T HA 0.458 4.804 4.350 -0.006 0.000 0.295 96 T C -0.646 174.046 174.700 -0.014 0.000 1.061 96 T CA -0.752 61.340 62.100 -0.013 0.000 1.000 96 T CB 2.009 70.871 68.868 -0.010 0.000 1.103 96 T HN 0.258 nan 8.240 nan 0.000 0.486 97 E N 1.591 121.782 120.200 -0.016 0.000 2.502 97 E HA -0.015 4.332 4.350 -0.006 0.000 0.261 97 E C -0.130 176.462 176.600 -0.014 0.000 0.974 97 E CA 0.328 56.718 56.400 -0.017 0.000 0.936 97 E CB 0.091 29.781 29.700 -0.018 0.000 0.926 97 E HN 0.766 nan 8.360 nan 0.000 0.459 98 D N 1.405 121.797 120.400 -0.014 0.000 2.945 98 D HA -0.151 4.486 4.640 -0.006 0.000 0.225 98 D C 0.189 176.483 176.300 -0.010 0.000 1.158 98 D CA 1.562 55.554 54.000 -0.013 0.000 0.805 98 D CB -0.702 40.090 40.800 -0.013 0.000 1.098 98 D HN 0.614 nan 8.370 nan 0.000 0.426 99 D N 0.550 120.946 120.400 -0.007 0.000 2.376 99 D HA 0.072 4.708 4.640 -0.006 0.000 0.268 99 D C 1.089 177.389 176.300 -0.001 0.000 1.252 99 D CA -0.045 53.955 54.000 -0.001 0.000 1.041 99 D CB 0.206 41.009 40.800 0.005 0.000 1.109 99 D HN 0.021 nan 8.370 nan 0.000 0.552 100 D N -2.030 118.374 120.400 0.007 0.000 2.325 100 D HA -0.009 4.628 4.640 -0.006 0.000 0.234 100 D C -0.203 176.103 176.300 0.010 0.000 1.122 100 D CA -0.305 53.697 54.000 0.002 0.000 0.850 100 D CB -1.146 39.656 40.800 0.004 0.000 0.921 100 D HN 0.174 nan 8.370 nan 0.000 0.513 101 T N 1.586 116.149 114.554 0.015 0.000 2.934 101 T HA 0.091 4.438 4.350 -0.006 0.000 0.306 101 T C 0.101 174.802 174.700 0.002 0.000 1.042 101 T CA 0.009 62.120 62.100 0.019 0.000 1.145 101 T CB 0.341 69.217 68.868 0.014 0.000 0.982 101 T HN 0.153 nan 8.240 nan 0.000 0.544 102 N N 2.095 120.797 118.700 0.003 0.000 2.346 102 N HA 0.467 5.204 4.740 -0.006 0.000 0.289 102 N C -1.381 174.133 175.510 0.007 0.000 1.027 102 N CA -0.442 52.601 53.050 -0.012 0.000 0.864 102 N CB 2.299 40.762 38.487 -0.041 0.000 1.370 102 N HN 0.260 nan 8.380 nan 0.000 0.481 103 V N 1.998 121.920 119.914 0.014 0.000 2.443 103 V HA 0.379 4.495 4.120 -0.006 0.000 0.293 103 V C -0.408 175.704 176.094 0.030 0.000 1.021 103 V CA -0.572 61.757 62.300 0.047 0.000 0.848 103 V CB 1.831 33.698 31.823 0.073 0.000 0.998 103 V HN 0.547 nan 8.190 nan 0.000 0.424 104 E N 4.434 124.647 120.200 0.023 0.000 2.241 104 E HA 0.524 4.871 4.350 -0.006 0.000 0.263 104 E C -1.126 175.483 176.600 0.016 0.000 0.882 104 E CA -0.656 55.748 56.400 0.007 0.000 0.769 104 E CB 2.434 32.122 29.700 -0.021 0.000 1.185 104 E HN 0.547 nan 8.360 nan 0.000 0.415 105 L N 4.290 125.527 121.223 0.024 0.000 2.416 105 L HA 0.336 4.673 4.340 -0.006 0.000 0.272 105 L C -0.320 176.555 176.870 0.009 0.000 1.161 105 L CA -0.003 54.853 54.840 0.026 0.000 0.845 105 L CB 0.185 42.266 42.059 0.035 0.000 1.119 105 L HN 0.355 nan 8.230 nan 0.000 0.464 106 L N 1.559 122.786 121.223 0.005 0.000 2.323 106 L HA 0.598 4.935 4.340 -0.006 0.000 0.265 106 L C 0.799 177.673 176.870 0.007 0.000 1.012 106 L CA -0.798 54.044 54.840 0.002 0.000 0.820 106 L CB 1.720 43.777 42.059 -0.003 0.000 1.334 106 L HN 0.776 nan 8.230 nan 0.000 0.427 107 G N 0.562 109.366 108.800 0.008 0.000 2.295 107 G HA2 -0.030 3.927 3.960 -0.006 0.000 0.287 107 G HA3 -0.030 3.927 3.960 -0.006 0.000 0.287 107 G C 0.861 175.768 174.900 0.012 0.000 1.055 107 G CA 0.630 45.736 45.100 0.010 0.000 0.922 107 G HN 1.537 nan 8.290 nan 0.000 0.503 108 G N -1.455 107.353 108.800 0.013 0.000 2.203 108 G HA2 0.262 4.219 3.960 -0.006 0.000 0.263 108 G HA3 0.262 4.219 3.960 -0.006 0.000 0.263 108 G C 1.844 176.758 174.900 0.022 0.000 1.012 108 G CA 0.983 46.092 45.100 0.016 0.000 0.749 108 G HN 2.739 nan 8.290 nan 0.000 0.512 109 G N -1.322 107.492 108.800 0.024 0.000 2.201 109 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.212 109 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.212 109 G C 1.053 175.972 174.900 0.031 0.000 0.994 109 G CA 1.013 46.134 45.100 0.035 0.000 0.644 109 G HN 0.844 nan 8.290 nan 0.000 0.508 110 K N -0.551 119.861 120.400 0.020 0.000 2.155 110 K HA 0.128 4.445 4.320 -0.006 0.000 0.203 110 K C 1.328 177.926 176.600 -0.003 0.000 1.052 110 K CA 0.690 56.985 56.287 0.012 0.000 0.948 110 K CB 0.091 32.597 32.500 0.010 0.000 0.728 110 K HN 0.249 nan 8.250 nan 0.000 0.448 111 R N -0.658 119.838 120.500 -0.006 0.000 2.854 111 R HA 0.535 4.871 4.340 -0.006 0.000 0.271 111 R C -1.620 174.662 176.300 -0.030 0.000 0.996 111 R CA -0.513 55.572 56.100 -0.026 0.000 0.961 111 R CB 2.055 32.346 30.300 -0.016 0.000 1.182 111 R HN 0.076 nan 8.270 nan 0.000 0.479 112 A N 1.889 124.668 122.820 -0.068 0.000 2.422 112 A HA 0.580 4.897 4.320 -0.006 0.000 0.302 112 A C -1.557 175.988 177.584 -0.065 0.000 1.041 112 A CA -0.705 51.304 52.037 -0.047 0.000 0.708 112 A CB 1.162 20.144 19.000 -0.030 0.000 1.257 112 A HN 0.676 nan 8.150 nan 0.000 0.414 113 L N 3.128 124.323 121.223 -0.047 0.000 2.275 113 L HA 0.770 5.106 4.340 -0.006 0.000 0.288 113 L C -1.370 175.473 176.870 -0.045 0.000 1.046 113 L CA -0.416 54.371 54.840 -0.088 0.000 0.805 113 L CB 1.163 43.156 42.059 -0.110 0.000 1.193 113 L HN 0.418 nan 8.230 nan 0.000 0.426 114 V N 5.126 125.009 119.914 -0.052 0.000 2.531 114 V HA 0.416 4.533 4.120 -0.006 0.000 0.301 114 V C -0.614 175.476 176.094 -0.006 0.000 1.034 114 V CA -0.479 61.832 62.300 0.019 0.000 0.865 114 V CB 1.729 33.608 31.823 0.093 0.000 0.995 114 V HN 0.785 nan 8.190 nan 0.000 0.424 115 Q N 3.443 123.249 119.800 0.010 0.000 2.339 115 Q HA 0.531 4.867 4.340 -0.006 0.000 0.268 115 Q C -0.920 175.130 176.000 0.084 0.000 1.027 115 Q CA -0.634 55.183 55.803 0.023 0.000 0.759 115 Q CB 2.644 31.366 28.738 -0.026 0.000 1.244 115 Q HN 0.582 nan 8.270 nan 0.000 0.464 116 V N 5.049 125.061 119.914 0.163 0.000 2.637 116 V HA 0.145 4.262 4.120 -0.006 0.000 0.296 116 V C -1.782 174.478 176.094 0.276 0.000 1.046 116 V CA -1.311 61.130 62.300 0.235 0.000 1.066 116 V CB 0.428 32.473 31.823 0.371 0.000 0.968 116 V HN 0.647 nan 8.190 nan 0.000 0.483 117 P HA 0.052 nan 4.420 nan 0.000 0.265 117 P C 0.596 178.047 177.300 0.252 0.000 1.187 117 P CA 0.201 63.388 63.100 0.145 0.000 0.766 117 P CB 0.592 32.334 31.700 0.070 0.000 0.820 118 S N 2.389 118.214 115.700 0.209 0.000 2.419 118 S HA -0.132 4.335 4.470 -0.006 0.000 0.233 118 S C 2.027 176.758 174.600 0.218 0.000 1.016 118 S CA 1.315 59.677 58.200 0.269 0.000 0.974 118 S CB -0.718 62.563 63.200 0.135 0.000 0.786 118 S HN 0.657 nan 8.310 nan 0.000 0.492 119 A N 2.203 125.089 122.820 0.110 0.000 1.978 119 A HA -0.135 4.182 4.320 -0.006 0.000 0.220 119 A C 2.174 179.758 177.584 -0.000 0.000 1.170 119 A CA 1.224 53.291 52.037 0.051 0.000 0.636 119 A CB -0.438 18.574 19.000 0.021 0.000 0.810 119 A HN 0.442 nan 8.150 nan 0.000 0.448 120 R N -1.654 118.805 120.500 -0.068 0.000 2.115 120 R HA -0.084 4.253 4.340 -0.006 0.000 0.230 120 R C 1.586 177.624 176.300 -0.437 0.000 1.111 120 R CA 1.582 57.511 56.100 -0.286 0.000 0.976 120 R CB -0.402 29.649 30.300 -0.414 0.000 0.870 120 R HN 0.617 nan 8.270 nan 0.000 0.445 121 F N 0.788 120.757 119.950 0.033 0.000 2.367 121 F HA -0.038 4.486 4.527 -0.006 0.000 0.298 121 F C 1.823 177.643 175.800 0.034 0.000 1.094 121 F CA 0.601 58.626 58.000 0.042 0.000 1.409 121 F CB -0.081 38.954 39.000 0.058 0.000 1.064 121 F HN -0.097 nan 8.300 nan 0.000 0.528 122 D N -0.280 120.209 120.400 0.148 0.000 2.218 122 D HA -0.109 4.528 4.640 -0.006 0.000 0.204 122 D C 1.745 178.075 176.300 0.049 0.000 0.976 122 D CA 1.047 55.103 54.000 0.093 0.000 0.853 122 D CB -0.066 40.773 40.800 0.065 0.000 0.939 122 D HN 0.192 nan 8.370 nan 0.000 0.481 123 V N -0.108 119.814 119.914 0.013 0.000 2.982 123 V HA 0.496 4.613 4.120 -0.006 0.000 0.368 123 V C -0.248 175.833 176.094 -0.021 0.000 1.350 123 V CA -0.196 62.102 62.300 -0.005 0.000 1.251 123 V CB -0.188 31.624 31.823 -0.018 0.000 1.284 123 V HN 0.054 nan 8.190 nan 0.000 0.533 124 A N -0.225 122.591 122.820 -0.006 0.000 2.337 124 A HA 0.860 5.177 4.320 -0.006 0.000 0.331 124 A C 1.171 178.778 177.584 0.038 0.000 1.137 124 A CA 0.161 52.190 52.037 -0.012 0.000 0.807 124 A CB 1.781 20.746 19.000 -0.058 0.000 1.250 124 A HN 0.706 nan 8.150 nan 0.000 0.468 125 A N 0.572 123.407 122.820 0.024 0.000 1.968 125 A HA 0.260 4.577 4.320 -0.006 0.000 0.217 125 A C 1.021 178.647 177.584 0.070 0.000 1.169 125 A CA 2.096 54.156 52.037 0.038 0.000 0.638 125 A CB -0.343 18.666 19.000 0.015 0.000 0.812 125 A HN 0.959 nan 8.150 nan 0.000 0.446 126 E N -3.061 117.181 120.200 0.069 0.000 3.877 126 E HA 0.436 4.783 4.350 -0.006 0.000 0.125 126 E C 0.227 176.966 176.600 0.232 0.000 1.063 126 E CA 0.026 56.485 56.400 0.097 0.000 0.802 126 E CB -0.149 29.496 29.700 -0.092 0.000 1.933 126 E HN 0.374 nan 8.360 nan 0.000 0.413 127 Y N -1.695 118.724 120.300 0.199 0.000 2.563 127 Y HA 0.586 5.132 4.550 -0.006 0.000 0.250 127 Y C 1.050 177.136 175.900 0.310 0.000 1.126 127 Y CA -0.264 58.017 58.100 0.302 0.000 1.231 127 Y CB 0.363 38.901 38.460 0.131 0.000 1.288 127 Y HN 0.180 nan 8.280 nan 0.000 0.537 128 S N 0.918 116.570 115.700 -0.082 0.000 2.522 128 S HA 0.019 4.486 4.470 -0.006 0.000 0.227 128 S C 2.194 176.844 174.600 0.084 0.000 0.986 128 S CA 0.772 58.980 58.200 0.013 0.000 0.929 128 S CB -0.186 62.954 63.200 -0.100 0.000 0.769 128 S HN 0.661 nan 8.310 nan 0.000 0.529 129 A N 1.960 124.813 122.820 0.055 0.000 1.997 129 A HA -0.088 4.229 4.320 -0.006 0.000 0.221 129 A C 2.317 179.956 177.584 0.091 0.000 1.172 129 A CA 1.754 53.766 52.037 -0.042 0.000 0.645 129 A CB -1.036 17.740 19.000 -0.372 0.000 0.813 129 A HN 0.546 nan 8.150 nan 0.000 0.454 130 A N 0.287 123.324 122.820 0.361 0.000 1.835 130 A HA -0.055 4.262 4.320 -0.006 0.000 0.215 130 A C 0.464 178.155 177.584 0.178 0.000 1.199 130 A CA 1.750 54.009 52.037 0.370 0.000 0.615 130 A CB -1.575 17.683 19.000 0.431 0.000 0.838 130 A HN 0.501 nan 8.150 nan 0.000 0.444 131 P HA -0.109 nan 4.420 nan 0.000 0.216 131 P C 1.613 178.855 177.300 -0.097 0.000 1.153 131 P CA 1.003 64.101 63.100 -0.003 0.000 0.848 131 P CB -0.237 31.451 31.700 -0.020 0.000 0.787 132 L N -0.855 120.322 121.223 -0.077 0.000 2.046 132 L HA -0.122 4.215 4.340 -0.006 0.000 0.208 132 L C 2.700 179.548 176.870 -0.038 0.000 1.077 132 L CA 1.289 56.073 54.840 -0.093 0.000 0.747 132 L CB -1.196 40.829 42.059 -0.057 0.000 0.896 132 L HN -0.174 nan 8.230 nan 0.000 0.432 133 V N -0.616 119.293 119.914 -0.009 0.000 2.358 133 V HA -0.250 3.867 4.120 -0.006 0.000 0.246 133 V C 2.567 178.687 176.094 0.044 0.000 1.047 133 V CA 2.274 64.576 62.300 0.003 0.000 1.035 133 V CB -0.757 31.058 31.823 -0.014 0.000 0.658 133 V HN 0.476 nan 8.190 nan 0.000 0.452 134 T N 0.619 115.222 114.554 0.081 0.000 2.684 134 T HA -0.194 4.152 4.350 -0.006 0.000 0.267 134 T C 2.091 176.909 174.700 0.196 0.000 1.036 134 T CA 1.730 63.930 62.100 0.166 0.000 1.148 134 T CB -0.492 68.463 68.868 0.144 0.000 0.863 134 T HN 0.566 nan 8.240 nan 0.000 0.436 135 A N 0.927 123.783 122.820 0.060 0.000 1.865 135 A HA -0.154 4.162 4.320 -0.006 0.000 0.217 135 A C 2.551 180.184 177.584 0.081 0.000 1.191 135 A CA 2.377 54.437 52.037 0.038 0.000 0.623 135 A CB -1.382 17.562 19.000 -0.094 0.000 0.826 135 A HN 0.471 nan 8.150 nan 0.000 0.444 136 T N -0.813 113.765 114.554 0.039 0.000 2.867 136 T HA 0.061 4.408 4.350 -0.006 0.000 0.268 136 T C 1.942 176.660 174.700 0.030 0.000 1.057 136 T CA 1.751 63.870 62.100 0.032 0.000 1.136 136 T CB -0.440 68.435 68.868 0.011 0.000 0.874 136 T HN 0.534 nan 8.240 nan 0.000 0.466 137 A N -0.005 122.831 122.820 0.027 0.000 1.902 137 A HA 0.087 4.403 4.320 -0.006 0.000 0.217 137 A C 1.954 179.467 177.584 -0.117 0.000 1.181 137 A CA 1.259 53.261 52.037 -0.058 0.000 0.623 137 A CB -0.957 17.989 19.000 -0.090 0.000 0.818 137 A HN 0.578 nan 8.150 nan 0.000 0.443 138 F N -0.417 119.529 119.950 -0.007 0.000 2.206 138 F HA -0.098 4.425 4.527 -0.006 0.000 0.298 138 F C 2.410 178.219 175.800 0.015 0.000 1.090 138 F CA 1.294 59.296 58.000 0.004 0.000 1.323 138 F CB -0.298 38.706 39.000 0.006 0.000 1.028 138 F HN 0.020 nan 8.300 nan 0.000 0.492 139 V N -0.070 119.943 119.914 0.165 0.000 2.255 139 V HA -0.343 3.774 4.120 -0.006 0.000 0.247 139 V C 2.215 178.346 176.094 0.061 0.000 1.051 139 V CA 2.091 64.453 62.300 0.103 0.000 1.018 139 V CB -0.802 31.064 31.823 0.072 0.000 0.641 139 V HN 0.348 nan 8.190 nan 0.000 0.445 140 Q N -0.267 119.545 119.800 0.021 0.000 2.124 140 Q HA -0.175 4.161 4.340 -0.006 0.000 0.202 140 Q C 2.378 178.362 176.000 -0.028 0.000 0.977 140 Q CA 1.745 57.543 55.803 -0.008 0.000 0.850 140 Q CB -0.431 28.289 28.738 -0.029 0.000 0.901 140 Q HN 0.686 nan 8.270 nan 0.000 0.429 141 A N 0.820 123.601 122.820 -0.065 0.000 1.930 141 A HA -0.151 4.166 4.320 -0.006 0.000 0.217 141 A C 2.031 179.593 177.584 -0.038 0.000 1.175 141 A CA 1.025 53.000 52.037 -0.103 0.000 0.627 141 A CB -0.518 18.345 19.000 -0.229 0.000 0.815 141 A HN 0.289 nan 8.150 nan 0.000 0.443 142 I N -0.407 120.200 120.570 0.062 0.000 2.202 142 I HA -0.245 3.922 4.170 -0.006 0.000 0.242 142 I C 2.282 178.515 176.117 0.194 0.000 1.091 142 I CA 1.226 62.635 61.300 0.182 0.000 1.368 142 I CB -0.296 37.850 38.000 0.242 0.000 1.058 142 I HN 0.301 nan 8.210 nan 0.000 0.410 143 I N 0.964 121.604 120.570 0.117 0.000 2.163 143 I HA -0.336 3.831 4.170 -0.006 0.000 0.243 143 I C 2.145 178.295 176.117 0.055 0.000 1.085 143 I CA 1.462 62.819 61.300 0.095 0.000 1.347 143 I CB -0.545 37.483 38.000 0.047 0.000 1.044 143 I HN 0.314 nan 8.210 nan 0.000 0.408 144 N N 0.398 119.095 118.700 -0.004 0.000 2.188 144 N HA -0.202 4.534 4.740 -0.006 0.000 0.184 144 N C 1.775 177.224 175.510 -0.102 0.000 1.018 144 N CA 1.053 54.075 53.050 -0.046 0.000 0.858 144 N CB -0.337 38.112 38.487 -0.065 0.000 0.989 144 N HN 0.348 nan 8.380 nan 0.000 0.426 145 E N 0.165 120.250 120.200 -0.190 0.000 2.051 145 E HA -0.052 4.295 4.350 -0.006 0.000 0.192 145 E C 0.721 176.999 176.600 -0.538 0.000 0.991 145 E CA 1.282 57.407 56.400 -0.459 0.000 0.799 145 E CB -0.181 29.063 29.700 -0.761 0.000 0.748 145 E HN 0.412 nan 8.360 nan 0.000 0.449 146 F N -0.185 119.768 119.950 0.004 0.000 2.678 146 F HA 0.231 4.755 4.527 -0.006 0.000 0.305 146 F C 0.274 176.078 175.800 0.007 0.000 1.090 146 F CA 0.085 58.090 58.000 0.008 0.000 1.272 146 F CB 0.409 39.418 39.000 0.014 0.000 1.060 146 F HN -0.129 nan 8.300 nan 0.000 0.576 147 D N 1.587 122.051 120.400 0.107 0.000 2.697 147 D HA -0.177 4.460 4.640 -0.006 0.000 0.238 147 D C -0.438 175.918 176.300 0.092 0.000 1.152 147 D CA 0.140 54.182 54.000 0.070 0.000 0.666 147 D CB -0.977 39.853 40.800 0.050 0.000 1.037 147 D HN -0.017 nan 8.370 nan 0.000 0.423 148 V N 1.388 121.368 119.914 0.109 0.000 2.637 148 V HA 0.227 4.344 4.120 -0.006 0.000 0.296 148 V C 1.422 177.544 176.094 0.046 0.000 1.046 148 V CA 0.214 62.569 62.300 0.090 0.000 1.066 148 V CB 1.294 33.175 31.823 0.096 0.000 0.968 148 V HN 0.539 nan 8.190 nan 0.000 0.483 149 S N 5.187 120.917 115.700 0.049 0.000 2.608 149 S HA 0.177 4.644 4.470 -0.006 0.000 0.261 149 S C 1.199 175.748 174.600 -0.086 0.000 1.314 149 S CA -0.042 58.163 58.200 0.010 0.000 0.992 149 S CB 0.558 63.834 63.200 0.126 0.000 0.935 149 S HN 0.782 nan 8.310 nan 0.000 0.564 150 M N 0.620 120.051 119.600 -0.281 0.000 2.149 150 M HA -0.114 4.362 4.480 -0.006 0.000 0.261 150 M C 1.270 177.366 176.300 -0.341 0.000 1.064 150 M CA 1.664 56.741 55.300 -0.372 0.000 1.102 150 M CB -0.423 31.834 32.600 -0.571 0.000 1.369 150 M HN 0.872 nan 8.290 nan 0.000 0.408 151 Y N -0.004 120.304 120.300 0.013 0.000 2.293 151 Y HA -0.179 4.367 4.550 -0.006 0.000 0.291 151 Y C 1.741 177.648 175.900 0.012 0.000 1.137 151 Y CA 0.782 58.889 58.100 0.011 0.000 1.202 151 Y CB -0.205 38.261 38.460 0.009 0.000 0.990 151 Y HN 0.313 nan 8.280 nan 0.000 0.537 152 D N -1.044 119.428 120.400 0.120 0.000 2.417 152 D HA 0.145 4.782 4.640 -0.006 0.000 0.207 152 D C 1.988 178.315 176.300 0.046 0.000 1.075 152 D CA 0.643 54.693 54.000 0.082 0.000 0.851 152 D CB -0.025 40.822 40.800 0.077 0.000 0.976 152 D HN 0.257 nan 8.370 nan 0.000 0.505 153 A N 1.784 124.619 122.820 0.025 0.000 1.972 153 A HA -0.226 4.090 4.320 -0.006 0.000 0.219 153 A C 1.870 179.470 177.584 0.027 0.000 1.169 153 A CA 1.650 53.701 52.037 0.022 0.000 0.635 153 A CB -0.890 18.111 19.000 0.002 0.000 0.810 153 A HN 0.400 nan 8.150 nan 0.000 0.446 154 N N -0.744 117.971 118.700 0.025 0.000 2.272 154 N HA -0.188 4.549 4.740 -0.006 0.000 0.185 154 N C 1.414 176.944 175.510 0.034 0.000 1.014 154 N CA 1.770 54.837 53.050 0.028 0.000 0.870 154 N CB -0.388 38.115 38.487 0.027 0.000 0.975 154 N HN 0.301 nan 8.380 nan 0.000 0.433 155 M N 0.327 119.947 119.600 0.034 0.000 2.175 155 M HA 0.004 4.481 4.480 -0.006 0.000 0.264 155 M C 1.875 178.195 176.300 0.033 0.000 1.063 155 M CA 0.684 56.002 55.300 0.031 0.000 1.119 155 M CB -0.747 31.868 32.600 0.026 0.000 1.377 155 M HN 0.139 nan 8.290 nan 0.000 0.415 156 V N 0.520 120.457 119.914 0.038 0.000 2.295 156 V HA -0.268 3.848 4.120 -0.006 0.000 0.246 156 V C 2.501 178.625 176.094 0.051 0.000 1.049 156 V CA 1.871 64.200 62.300 0.049 0.000 1.024 156 V CB -0.888 30.974 31.823 0.065 0.000 0.648 156 V HN 0.350 nan 8.190 nan 0.000 0.447 157 K N 1.613 122.042 120.400 0.048 0.000 2.044 157 K HA -0.187 4.129 4.320 -0.006 0.000 0.210 157 K C 2.022 178.654 176.600 0.053 0.000 1.049 157 K CA 2.217 58.534 56.287 0.050 0.000 0.927 157 K CB -0.954 31.574 32.500 0.047 0.000 0.713 157 K HN 0.384 nan 8.250 nan 0.000 0.443 158 A N 0.312 123.162 122.820 0.049 0.000 1.933 158 A HA 0.019 4.335 4.320 -0.006 0.000 0.218 158 A C 2.366 179.978 177.584 0.047 0.000 1.175 158 A CA 2.001 54.069 52.037 0.052 0.000 0.628 158 A CB -0.979 18.047 19.000 0.043 0.000 0.814 158 A HN 0.463 nan 8.150 nan 0.000 0.444 159 A N -0.718 122.125 122.820 0.038 0.000 1.969 159 A HA 0.083 4.400 4.320 -0.006 0.000 0.218 159 A C 2.173 179.773 177.584 0.027 0.000 1.169 159 A CA 1.710 53.765 52.037 0.031 0.000 0.635 159 A CB -0.588 18.428 19.000 0.026 0.000 0.810 159 A HN 0.345 nan 8.150 nan 0.000 0.445 160 V N -1.432 118.500 119.914 0.030 0.000 2.331 160 V HA -0.046 4.071 4.120 -0.006 0.000 0.242 160 V C 2.053 178.144 176.094 -0.004 0.000 1.034 160 V CA 1.790 64.096 62.300 0.011 0.000 1.027 160 V CB -0.259 31.581 31.823 0.028 0.000 0.667 160 V HN 0.490 nan 8.190 nan 0.000 0.457 161 L N -0.731 120.500 121.223 0.013 0.000 2.858 161 L HA 0.596 4.933 4.340 -0.006 0.000 0.251 161 L C 0.886 177.828 176.870 0.120 0.000 1.149 161 L CA 1.136 55.977 54.840 0.001 0.000 0.955 161 L CB 0.140 42.171 42.059 -0.047 0.000 1.289 161 L HN 0.452 nan 8.230 nan 0.000 0.542 162 G N 0.434 109.298 108.800 0.107 0.000 2.512 162 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.240 162 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.240 162 G C 0.700 175.683 174.900 0.138 0.000 1.246 162 G CA 0.232 45.407 45.100 0.125 0.000 0.919 162 G HN 0.243 nan 8.290 nan 0.000 0.577 163 R N -0.500 120.086 120.500 0.143 0.000 2.310 163 R HA 0.154 4.491 4.340 -0.006 0.000 0.202 163 R C 0.756 177.130 176.300 0.123 0.000 0.933 163 R CA 0.040 56.203 56.100 0.106 0.000 1.054 163 R CB -0.274 30.070 30.300 0.074 0.000 0.985 163 R HN 0.496 nan 8.270 nan 0.000 0.489 164 Y N 2.633 122.995 120.300 0.104 0.000 2.713 164 Y HA 0.054 4.601 4.550 -0.006 0.000 0.341 164 Y C -1.920 174.032 175.900 0.087 0.000 1.167 164 Y CA -1.399 56.775 58.100 0.124 0.000 1.503 164 Y CB 1.088 39.713 38.460 0.275 0.000 1.199 164 Y HN 0.074 nan 8.280 nan 0.000 0.525 165 P HA 0.028 nan 4.420 nan 0.000 0.323 165 P C 0.456 177.524 177.300 -0.386 0.000 1.344 165 P CA 0.119 62.568 63.100 -1.084 0.000 1.189 165 P CB 0.881 32.011 31.700 -0.951 0.000 1.622 166 Q N 2.384 122.071 119.800 -0.188 0.000 2.016 166 Q HA -0.038 4.299 4.340 -0.006 0.000 0.200 166 Q C 0.836 176.807 176.000 -0.047 0.000 0.978 166 Q CA 1.524 57.273 55.803 -0.090 0.000 0.833 166 Q CB -0.963 27.748 28.738 -0.045 0.000 0.895 166 Q HN 0.218 nan 8.270 nan 0.000 0.427 167 S N -0.825 114.874 115.700 -0.002 0.000 2.580 167 S HA 0.208 4.674 4.470 -0.006 0.000 0.274 167 S C 1.216 175.869 174.600 0.088 0.000 1.329 167 S CA -0.282 57.941 58.200 0.039 0.000 1.036 167 S CB 1.508 64.749 63.200 0.068 0.000 0.919 167 S HN 0.121 nan 8.310 nan 0.000 0.515 168 V N 1.730 121.682 119.914 0.063 0.000 2.427 168 V HA -0.094 4.022 4.120 -0.006 0.000 0.248 168 V C 1.373 177.514 176.094 0.077 0.000 1.051 168 V CA 1.627 63.980 62.300 0.089 0.000 1.048 168 V CB -1.036 30.797 31.823 0.017 0.000 0.666 168 V HN 0.849 nan 8.190 nan 0.000 0.456 169 E N -1.426 118.763 120.200 -0.019 0.000 2.359 169 E HA 0.238 4.584 4.350 -0.006 0.000 0.255 169 E C -0.908 175.652 176.600 -0.066 0.000 1.191 169 E CA -0.604 55.679 56.400 -0.196 0.000 0.952 169 E CB 0.312 29.929 29.700 -0.139 0.000 1.152 169 E HN 0.446 nan 8.360 nan 0.000 0.496 170 Y N 1.064 121.386 120.300 0.037 0.000 2.735 170 Y HA 0.134 4.681 4.550 -0.005 0.000 0.354 170 Y C 0.375 176.310 175.900 0.059 0.000 1.288 170 Y CA -0.625 57.505 58.100 0.049 0.000 1.836 170 Y CB -0.271 38.179 38.460 -0.017 0.000 1.920 170 Y HN 0.198 nan 8.280 nan 0.000 0.438 171 M N 2.352 122.060 119.600 0.181 0.000 2.194 171 M HA 0.337 4.814 4.480 -0.006 0.000 0.347 171 M C 1.050 177.412 176.300 0.103 0.000 1.439 171 M CA 0.968 56.332 55.300 0.107 0.000 1.131 171 M CB 0.189 32.834 32.600 0.074 0.000 1.733 171 M HN 0.840 nan 8.290 nan 0.000 0.467 172 G N 3.145 111.996 108.800 0.084 0.000 2.157 172 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.248 172 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.248 172 G C 0.157 175.100 174.900 0.073 0.000 0.979 172 G CA 0.136 45.277 45.100 0.069 0.000 0.650 172 G HN 1.174 nan 8.290 nan 0.000 0.529 173 A N -0.254 122.625 122.820 0.098 0.000 2.448 173 A HA 0.572 4.889 4.320 -0.006 0.000 0.239 173 A C 0.972 178.582 177.584 0.042 0.000 1.080 173 A CA 0.566 52.648 52.037 0.074 0.000 0.779 173 A CB 0.209 19.276 19.000 0.111 0.000 1.026 173 A HN 0.345 nan 8.150 nan 0.000 0.499 174 N N 0.071 118.777 118.700 0.011 0.000 2.401 174 N HA 0.236 4.973 4.740 -0.006 0.000 0.264 174 N C -0.564 174.922 175.510 -0.040 0.000 1.238 174 N CA 0.215 53.260 53.050 -0.008 0.000 0.889 174 N CB 0.183 38.661 38.487 -0.015 0.000 1.196 174 N HN 0.734 nan 8.380 nan 0.000 0.511 175 I N -2.731 117.823 120.570 -0.027 0.000 2.785 175 I HA 0.922 5.089 4.170 -0.006 0.000 0.302 175 I C -0.984 175.147 176.117 0.023 0.000 1.069 175 I CA -1.145 60.133 61.300 -0.036 0.000 1.045 175 I CB 2.358 40.315 38.000 -0.072 0.000 1.236 175 I HN -0.222 nan 8.210 nan 0.000 0.429 176 A N 2.557 125.405 122.820 0.047 0.000 2.572 176 A HA 0.892 5.209 4.320 -0.006 0.000 0.295 176 A C -0.529 177.121 177.584 0.111 0.000 1.072 176 A CA -0.336 51.740 52.037 0.066 0.000 0.691 176 A CB 1.808 20.820 19.000 0.021 0.000 1.291 176 A HN 0.958 nan 8.150 nan 0.000 0.404 177 T N -1.326 113.259 114.554 0.052 0.000 2.916 177 T HA 0.561 4.908 4.350 -0.006 0.000 0.292 177 T C 0.944 175.476 174.700 -0.280 0.000 1.064 177 T CA -0.647 61.469 62.100 0.026 0.000 1.011 177 T CB 1.269 70.209 68.868 0.119 0.000 1.152 177 T HN 0.445 nan 8.240 nan 0.000 0.510 178 M N 0.215 119.495 119.600 -0.535 0.000 2.200 178 M HA 0.179 4.656 4.480 -0.006 0.000 0.265 178 M C 0.570 176.748 176.300 -0.204 0.000 1.066 178 M CA 1.025 56.004 55.300 -0.536 0.000 1.127 178 M CB -0.307 31.854 32.600 -0.732 0.000 1.379 178 M HN 0.457 nan 8.290 nan 0.000 0.420 179 L N 0.623 121.736 121.223 -0.184 0.000 2.464 179 L HA 0.074 4.410 4.340 -0.006 0.000 0.264 179 L C 0.096 176.960 176.870 -0.010 0.000 1.199 179 L CA -0.160 54.584 54.840 -0.160 0.000 0.818 179 L CB 0.236 42.080 42.059 -0.357 0.000 1.102 179 L HN 0.058 nan 8.230 nan 0.000 0.473 180 D N 0.100 120.515 120.400 0.024 0.000 2.525 180 D HA 0.413 5.049 4.640 -0.006 0.000 0.249 180 D C -0.459 175.942 176.300 0.169 0.000 1.072 180 D CA -0.657 53.386 54.000 0.071 0.000 1.067 180 D CB 1.476 42.282 40.800 0.010 0.000 1.282 180 D HN 0.338 nan 8.370 nan 0.000 0.587 181 I N -1.387 119.208 120.570 0.042 0.000 2.836 181 I HA 0.247 4.414 4.170 -0.006 0.000 0.285 181 I C -1.585 174.565 176.117 0.054 0.000 1.174 181 I CA -1.190 60.108 61.300 -0.004 0.000 1.405 181 I CB 0.522 38.398 38.000 -0.206 0.000 1.385 181 I HN 0.168 nan 8.210 nan 0.000 0.594 182 P HA -0.142 nan 4.420 nan 0.000 0.220 182 P C 1.160 178.465 177.300 0.007 0.000 1.148 182 P CA 1.333 64.448 63.100 0.025 0.000 0.803 182 P CB 0.086 31.723 31.700 -0.105 0.000 0.782 183 Q N 0.047 119.830 119.800 -0.029 0.000 2.291 183 Q HA -0.069 4.268 4.340 -0.006 0.000 0.205 183 Q C 1.760 177.737 176.000 -0.039 0.000 0.970 183 Q CA 1.274 57.057 55.803 -0.033 0.000 0.876 183 Q CB -0.502 28.211 28.738 -0.041 0.000 0.935 183 Q HN 0.322 nan 8.270 nan 0.000 0.455 184 K N -0.285 120.093 120.400 -0.036 0.000 2.404 184 K HA 0.144 4.461 4.320 -0.006 0.000 0.194 184 K C -0.189 176.378 176.600 -0.056 0.000 1.023 184 K CA -0.184 56.069 56.287 -0.056 0.000 1.094 184 K CB 0.264 32.726 32.500 -0.064 0.000 0.841 184 K HN 0.165 nan 8.250 nan 0.000 0.523 185 L N 2.101 123.310 121.223 -0.024 0.000 2.540 185 L HA -0.090 4.247 4.340 -0.006 0.000 0.276 185 L C 1.514 178.289 176.870 -0.160 0.000 1.212 185 L CA 0.081 54.901 54.840 -0.033 0.000 0.893 185 L CB 0.566 42.652 42.059 0.046 0.000 1.138 185 L HN 0.237 nan 8.230 nan 0.000 0.491 186 E N 2.614 122.614 120.200 -0.334 0.000 2.204 186 E HA -0.005 4.341 4.350 -0.006 0.000 0.194 186 E C 0.619 176.909 176.600 -0.516 0.000 0.989 186 E CA 0.726 56.840 56.400 -0.476 0.000 0.824 186 E CB 0.327 29.620 29.700 -0.679 0.000 0.756 186 E HN 0.802 nan 8.360 nan 0.000 0.477 187 G N 0.671 109.123 108.800 -0.581 0.000 2.677 187 G HA2 0.394 4.351 3.960 -0.006 0.000 0.291 187 G HA3 0.394 4.351 3.960 -0.006 0.000 0.291 187 G C -3.086 171.838 174.900 0.039 0.000 1.435 187 G CA -1.190 43.767 45.100 -0.238 0.000 0.826 187 G HN -0.251 nan 8.290 nan 0.000 0.491 188 P HA 0.298 nan 4.420 nan 0.000 0.265 188 P C 1.009 178.421 177.300 0.187 0.000 1.193 188 P CA 1.813 64.979 63.100 0.109 0.000 0.765 188 P CB 1.013 32.754 31.700 0.068 0.000 0.823 189 G N 1.448 110.344 108.800 0.160 0.000 2.175 189 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.244 189 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.244 189 G C 0.479 175.428 174.900 0.082 0.000 0.982 189 G CA -0.253 44.912 45.100 0.108 0.000 0.641 189 G HN 0.472 nan 8.290 nan 0.000 0.527 190 Y N 0.635 120.934 120.300 -0.003 0.000 2.466 190 Y HA 0.494 5.040 4.550 -0.006 0.000 0.272 190 Y C 2.656 178.541 175.900 -0.025 0.000 1.169 190 Y CA 1.093 59.180 58.100 -0.022 0.000 1.285 190 Y CB 0.086 38.528 38.460 -0.031 0.000 1.078 190 Y HN 0.403 nan 8.280 nan 0.000 0.523 191 A N 0.048 122.931 122.820 0.106 0.000 1.902 191 A HA -0.165 4.152 4.320 -0.006 0.000 0.217 191 A C 2.009 179.538 177.584 -0.092 0.000 1.181 191 A CA 1.442 53.501 52.037 0.035 0.000 0.623 191 A CB -0.858 18.177 19.000 0.059 0.000 0.818 191 A HN 0.480 nan 8.150 nan 0.000 0.443 192 L N -1.007 120.151 121.223 -0.108 0.000 2.456 192 L HA -0.086 4.251 4.340 -0.006 0.000 0.224 192 L C 2.456 179.258 176.870 -0.115 0.000 1.148 192 L CA 0.566 55.324 54.840 -0.138 0.000 0.825 192 L CB -0.353 41.635 42.059 -0.119 0.000 0.937 192 L HN 0.363 nan 8.230 nan 0.000 0.450 193 R N -0.470 119.976 120.500 -0.089 0.000 2.240 193 R HA -0.009 4.328 4.340 -0.006 0.000 0.203 193 R C 0.750 177.037 176.300 -0.022 0.000 1.011 193 R CA 0.220 56.279 56.100 -0.068 0.000 1.007 193 R CB -0.181 30.067 30.300 -0.087 0.000 0.911 193 R HN 0.132 nan 8.270 nan 0.000 0.468 194 N N 1.342 120.031 118.700 -0.018 0.000 3.324 194 N HA 0.180 4.917 4.740 -0.006 0.000 0.302 194 N C -1.273 174.204 175.510 -0.055 0.000 1.360 194 N CA 0.012 53.051 53.050 -0.019 0.000 1.190 194 N CB 0.016 38.504 38.487 0.001 0.000 1.462 194 N HN 0.077 nan 8.380 nan 0.000 0.532 195 I N 1.315 121.844 120.570 -0.069 0.000 2.476 195 I HA 0.229 4.396 4.170 -0.006 0.000 0.281 195 I C 0.198 176.255 176.117 -0.101 0.000 1.040 195 I CA -0.661 60.597 61.300 -0.071 0.000 1.094 195 I CB 1.618 39.560 38.000 -0.097 0.000 1.219 195 I HN 0.094 nan 8.210 nan 0.000 0.450 196 M N 5.223 124.692 119.600 -0.218 0.000 2.251 196 M HA 0.015 4.492 4.480 -0.006 0.000 0.343 196 M C 0.995 177.194 176.300 -0.169 0.000 1.245 196 M CA 0.397 55.517 55.300 -0.300 0.000 1.061 196 M CB 1.157 33.333 32.600 -0.708 0.000 1.723 196 M HN 0.520 nan 8.290 nan 0.000 0.449 197 V N 4.250 124.106 119.914 -0.097 0.000 2.278 197 V HA -0.367 3.750 4.120 -0.006 0.000 0.251 197 V C 1.901 177.982 176.094 -0.021 0.000 1.062 197 V CA 2.280 64.556 62.300 -0.040 0.000 1.038 197 V CB -0.987 30.834 31.823 -0.004 0.000 0.646 197 V HN 0.865 nan 8.190 nan 0.000 0.447 198 N N -0.728 117.949 118.700 -0.038 0.000 2.137 198 N HA -0.194 4.543 4.740 -0.006 0.000 0.190 198 N C 1.706 177.273 175.510 0.095 0.000 1.017 198 N CA 1.563 54.625 53.050 0.019 0.000 0.859 198 N CB -0.524 37.976 38.487 0.021 0.000 1.002 198 N HN 0.577 nan 8.380 nan 0.000 0.428 199 H N 0.208 119.239 119.070 -0.064 0.000 2.353 199 H HA 0.015 4.568 4.556 -0.005 0.000 0.300 199 H C 2.207 177.472 175.328 -0.106 0.000 1.090 199 H CA 0.704 56.683 56.048 -0.115 0.000 1.327 199 H CB -0.548 29.105 29.762 -0.181 0.000 1.383 199 H HN -0.020 nan 8.280 nan 0.000 0.508 200 V N 0.034 119.978 119.914 0.050 0.000 2.295 200 V HA -0.197 3.920 4.120 -0.006 0.000 0.246 200 V C 2.651 178.762 176.094 0.030 0.000 1.049 200 V CA 1.462 63.766 62.300 0.007 0.000 1.024 200 V CB -0.694 31.123 31.823 -0.010 0.000 0.648 200 V HN 0.214 nan 8.190 nan 0.000 0.447 201 V N 0.418 120.354 119.914 0.037 0.000 2.392 201 V HA -0.270 3.847 4.120 -0.006 0.000 0.249 201 V C 2.683 178.809 176.094 0.054 0.000 1.059 201 V CA 1.991 64.317 62.300 0.044 0.000 1.051 201 V CB -1.204 30.646 31.823 0.044 0.000 0.658 201 V HN 0.560 nan 8.190 nan 0.000 0.455 202 A N 0.097 122.953 122.820 0.061 0.000 1.877 202 A HA -0.092 4.225 4.320 -0.006 0.000 0.216 202 A C 2.457 180.085 177.584 0.073 0.000 1.186 202 A CA 2.009 54.083 52.037 0.062 0.000 0.620 202 A CB -0.826 18.209 19.000 0.060 0.000 0.822 202 A HN 0.567 nan 8.150 nan 0.000 0.443 203 A N -0.274 122.590 122.820 0.073 0.000 1.908 203 A HA -0.106 4.211 4.320 -0.006 0.000 0.218 203 A C 2.214 179.876 177.584 0.130 0.000 1.181 203 A CA 2.355 54.470 52.037 0.129 0.000 0.627 203 A CB -1.277 17.789 19.000 0.110 0.000 0.818 203 A HN 0.835 nan 8.150 nan 0.000 0.445 204 T N -2.614 111.998 114.554 0.097 0.000 3.188 204 T HA 0.421 4.767 4.350 -0.006 0.000 0.250 204 T C 0.549 175.291 174.700 0.071 0.000 1.077 204 T CA 0.261 62.415 62.100 0.089 0.000 0.967 204 T CB -0.719 68.193 68.868 0.074 0.000 1.006 204 T HN 0.588 nan 8.240 nan 0.000 0.552 205 L N 0.425 121.689 121.223 0.068 0.000 3.781 205 L HA -0.298 4.039 4.340 -0.006 0.000 0.426 205 L C 0.817 177.715 176.870 0.047 0.000 1.197 205 L CA 0.735 55.608 54.840 0.056 0.000 0.907 205 L CB -2.025 40.066 42.059 0.054 0.000 1.812 205 L HN 0.510 nan 8.230 nan 0.000 0.956 206 K N -1.853 118.575 120.400 0.046 0.000 3.407 206 K HA -0.215 4.101 4.320 -0.006 0.000 0.312 206 K C 0.554 177.175 176.600 0.035 0.000 1.302 206 K CA 1.187 57.497 56.287 0.039 0.000 0.931 206 K CB -0.863 31.658 32.500 0.034 0.000 1.257 206 K HN 0.569 nan 8.250 nan 0.000 0.454 207 N N 1.586 120.310 118.700 0.040 0.000 2.416 207 N HA 0.020 4.756 4.740 -0.006 0.000 0.265 207 N C 0.637 176.169 175.510 0.036 0.000 1.195 207 N CA 0.962 54.036 53.050 0.039 0.000 0.943 207 N CB 0.885 39.399 38.487 0.045 0.000 1.115 207 N HN 0.080 nan 8.380 nan 0.000 0.481 208 T N 4.354 118.925 114.554 0.029 0.000 2.635 208 T HA -0.150 4.197 4.350 -0.006 0.000 0.267 208 T C 1.923 176.638 174.700 0.025 0.000 1.040 208 T CA 1.226 63.339 62.100 0.022 0.000 1.156 208 T CB -0.031 68.842 68.868 0.009 0.000 0.863 208 T HN 0.473 nan 8.240 nan 0.000 0.430 209 L N 0.659 121.903 121.223 0.036 0.000 2.093 209 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 209 L C 3.037 179.931 176.870 0.039 0.000 1.085 209 L CA 0.936 55.802 54.840 0.043 0.000 0.755 209 L CB -0.468 41.636 42.059 0.074 0.000 0.904 209 L HN 0.172 nan 8.230 nan 0.000 0.435 210 Q N -0.247 119.580 119.800 0.044 0.000 2.124 210 Q HA -0.165 4.172 4.340 -0.006 0.000 0.202 210 Q C 2.401 178.428 176.000 0.044 0.000 0.977 210 Q CA 1.705 57.538 55.803 0.049 0.000 0.850 210 Q CB -0.404 28.370 28.738 0.059 0.000 0.901 210 Q HN 0.549 nan 8.270 nan 0.000 0.429 211 A N 1.017 123.859 122.820 0.037 0.000 1.898 211 A HA 0.003 4.320 4.320 -0.006 0.000 0.216 211 A C 2.343 179.934 177.584 0.013 0.000 1.181 211 A CA 1.662 53.715 52.037 0.028 0.000 0.620 211 A CB -0.593 18.423 19.000 0.027 0.000 0.819 211 A HN 0.349 nan 8.150 nan 0.000 0.442 212 A N -0.106 122.719 122.820 0.009 0.000 1.933 212 A HA 0.180 4.497 4.320 -0.006 0.000 0.218 212 A C 2.467 180.046 177.584 -0.008 0.000 1.175 212 A CA 1.997 54.031 52.037 -0.005 0.000 0.628 212 A CB -0.897 18.099 19.000 -0.006 0.000 0.814 212 A HN 0.974 nan 8.150 nan 0.000 0.444 213 A N -0.492 122.332 122.820 0.007 0.000 1.873 213 A HA 0.015 4.331 4.320 -0.006 0.000 0.215 213 A C 2.120 179.709 177.584 0.007 0.000 1.186 213 A CA 1.649 53.691 52.037 0.008 0.000 0.616 213 A CB -0.631 18.384 19.000 0.024 0.000 0.823 213 A HN 0.667 nan 8.150 nan 0.000 0.442 214 L N -0.070 121.164 121.223 0.018 0.000 2.017 214 L HA -0.112 4.224 4.340 -0.006 0.000 0.208 214 L C 2.598 179.457 176.870 -0.019 0.000 1.073 214 L CA 2.626 57.474 54.840 0.013 0.000 0.745 214 L CB -0.815 41.261 42.059 0.028 0.000 0.894 214 L HN 0.356 nan 8.230 nan 0.000 0.432 215 S N -1.631 114.054 115.700 -0.025 0.000 2.368 215 S HA -0.206 4.261 4.470 -0.006 0.000 0.225 215 S C 1.890 176.454 174.600 -0.060 0.000 1.030 215 S CA 1.955 60.128 58.200 -0.046 0.000 0.999 215 S CB -0.493 62.682 63.200 -0.042 0.000 0.844 215 S HN 0.683 nan 8.310 nan 0.000 0.459 216 T N 2.252 116.773 114.554 -0.056 0.000 2.821 216 T HA 0.065 4.411 4.350 -0.006 0.000 0.267 216 T C 1.744 176.410 174.700 -0.057 0.000 1.046 216 T CA 1.378 63.433 62.100 -0.076 0.000 1.139 216 T CB -0.357 68.470 68.868 -0.068 0.000 0.871 216 T HN 0.391 nan 8.240 nan 0.000 0.454 217 I N 0.772 121.322 120.570 -0.033 0.000 2.163 217 I HA -0.160 4.006 4.170 -0.006 0.000 0.243 217 I C 2.292 178.391 176.117 -0.031 0.000 1.085 217 I CA 1.294 62.582 61.300 -0.020 0.000 1.347 217 I CB -0.390 37.607 38.000 -0.005 0.000 1.044 217 I HN 0.194 nan 8.210 nan 0.000 0.408 218 L N -0.018 121.174 121.223 -0.050 0.000 2.017 218 L HA -0.208 4.128 4.340 -0.006 0.000 0.208 218 L C 2.702 179.526 176.870 -0.077 0.000 1.073 218 L CA 1.328 56.126 54.840 -0.071 0.000 0.745 218 L CB -0.666 41.340 42.059 -0.090 0.000 0.894 218 L HN 0.248 nan 8.230 nan 0.000 0.432 219 E N -0.129 120.019 120.200 -0.088 0.000 2.031 219 E HA -0.203 4.143 4.350 -0.006 0.000 0.193 219 E C 2.273 178.813 176.600 -0.099 0.000 0.994 219 E CA 1.081 57.413 56.400 -0.113 0.000 0.800 219 E CB -0.161 29.460 29.700 -0.133 0.000 0.752 219 E HN 0.485 nan 8.360 nan 0.000 0.447 220 Q N -0.001 119.763 119.800 -0.061 0.000 2.172 220 Q HA -0.048 4.289 4.340 -0.006 0.000 0.200 220 Q C 2.192 178.286 176.000 0.158 0.000 0.964 220 Q CA 1.039 56.854 55.803 0.021 0.000 0.855 220 Q CB -0.502 28.269 28.738 0.056 0.000 0.918 220 Q HN 0.259 nan 8.270 nan 0.000 0.444 221 T N 1.514 116.133 114.554 0.108 0.000 2.746 221 T HA -0.123 4.223 4.350 -0.006 0.000 0.267 221 T C 1.913 176.674 174.700 0.103 0.000 1.039 221 T CA 1.412 63.591 62.100 0.131 0.000 1.142 221 T CB -0.257 68.618 68.868 0.011 0.000 0.866 221 T HN 0.414 nan 8.240 nan 0.000 0.444 222 A N 2.161 124.970 122.820 -0.019 0.000 1.917 222 A HA -0.150 4.167 4.320 -0.006 0.000 0.219 222 A C 2.280 179.781 177.584 -0.137 0.000 1.182 222 A CA 1.606 53.584 52.037 -0.100 0.000 0.633 222 A CB -0.627 18.258 19.000 -0.192 0.000 0.819 222 A HN 0.339 nan 8.150 nan 0.000 0.448 223 M N -1.638 117.857 119.600 -0.174 0.000 2.213 223 M HA -0.060 4.416 4.480 -0.006 0.000 0.263 223 M C 1.911 177.965 176.300 -0.411 0.000 1.062 223 M CA 1.121 56.199 55.300 -0.370 0.000 1.105 223 M CB -1.513 30.730 32.600 -0.594 0.000 1.385 223 M HN 0.456 nan 8.290 nan 0.000 0.417 224 F N 0.794 120.653 119.950 -0.152 0.000 2.146 224 F HA -0.156 4.368 4.527 -0.005 0.000 0.298 224 F C 2.617 178.380 175.800 -0.062 0.000 1.096 224 F CA 1.588 59.538 58.000 -0.084 0.000 1.275 224 F CB -0.545 38.431 39.000 -0.041 0.000 1.008 224 F HN 0.273 nan 8.300 nan 0.000 0.480 225 E N 0.206 120.468 120.200 0.102 0.000 2.150 225 E HA -0.199 4.148 4.350 -0.006 0.000 0.193 225 E C 2.023 178.628 176.600 0.008 0.000 0.985 225 E CA 0.988 57.421 56.400 0.055 0.000 0.814 225 E CB -0.133 29.591 29.700 0.040 0.000 0.752 225 E HN 0.365 nan 8.360 nan 0.000 0.466 226 M N -0.886 118.677 119.600 -0.060 0.000 2.630 226 M HA 0.055 4.532 4.480 -0.006 0.000 0.254 226 M C 1.471 177.731 176.300 -0.066 0.000 1.092 226 M CA 1.036 56.294 55.300 -0.070 0.000 1.087 226 M CB 0.503 33.004 32.600 -0.165 0.000 1.453 226 M HN 0.397 nan 8.290 nan 0.000 0.509 227 G N -0.071 108.683 108.800 -0.076 0.000 2.225 227 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.254 227 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.254 227 G C 0.568 175.397 174.900 -0.119 0.000 0.988 227 G CA 0.489 45.555 45.100 -0.058 0.000 0.625 227 G HN 0.390 nan 8.290 nan 0.000 0.527 228 D N 0.741 121.001 120.400 -0.233 0.000 2.144 228 D HA 0.205 4.842 4.640 -0.006 0.000 0.200 228 D C 2.232 178.322 176.300 -0.350 0.000 0.978 228 D CA 1.481 55.294 54.000 -0.311 0.000 0.833 228 D CB -0.326 40.245 40.800 -0.381 0.000 0.961 228 D HN 0.835 nan 8.370 nan 0.000 0.470 229 A N 0.756 123.205 122.820 -0.619 0.000 3.117 229 A HA 0.392 4.709 4.320 -0.006 0.000 0.255 229 A C -0.169 177.262 177.584 -0.256 0.000 1.583 229 A CA -0.176 51.477 52.037 -0.640 0.000 1.234 229 A CB -0.163 17.875 19.000 -1.602 0.000 1.076 229 A HN -0.042 nan 8.150 nan 0.000 0.653 230 V N -0.531 119.409 119.914 0.043 0.000 2.735 230 V HA 0.752 4.869 4.120 -0.006 0.000 0.310 230 V C 1.027 177.245 176.094 0.206 0.000 1.061 230 V CA 0.315 62.697 62.300 0.136 0.000 0.913 230 V CB 1.150 33.038 31.823 0.108 0.000 1.005 230 V HN 1.314 nan 8.190 nan 0.000 0.428 231 G N 3.882 112.778 108.800 0.161 0.000 2.556 231 G HA2 -0.113 3.843 3.960 -0.006 0.000 0.283 231 G HA3 -0.113 3.843 3.960 -0.006 0.000 0.283 231 G C 1.174 176.077 174.900 0.006 0.000 1.177 231 G CA 0.415 45.570 45.100 0.091 0.000 0.978 231 G HN 1.782 nan 8.290 nan 0.000 0.554 232 A N -0.924 121.745 122.820 -0.251 0.000 2.076 232 A HA 0.284 4.601 4.320 -0.006 0.000 0.220 232 A C 1.959 179.215 177.584 -0.546 0.000 1.160 232 A CA 2.520 54.243 52.037 -0.524 0.000 0.653 232 A CB -0.459 18.010 19.000 -0.885 0.000 0.801 232 A HN 0.973 nan 8.150 nan 0.000 0.455 233 F N -1.621 118.399 119.950 0.116 0.000 2.682 233 F HA 0.224 4.748 4.527 -0.006 0.000 0.308 233 F C 1.785 177.702 175.800 0.194 0.000 1.093 233 F CA 0.240 58.333 58.000 0.155 0.000 1.244 233 F CB 0.101 39.225 39.000 0.206 0.000 1.052 233 F HN 0.272 nan 8.300 nan 0.000 0.573 234 E N 1.542 121.899 120.200 0.261 0.000 2.077 234 E HA -0.245 4.102 4.350 -0.006 0.000 0.193 234 E C 2.415 179.100 176.600 0.142 0.000 0.989 234 E CA 1.333 57.876 56.400 0.238 0.000 0.800 234 E CB 0.058 29.993 29.700 0.393 0.000 0.746 234 E HN 0.360 nan 8.360 nan 0.000 0.452 235 R N 0.055 120.458 120.500 -0.162 0.000 2.073 235 R HA -0.111 4.226 4.340 -0.006 0.000 0.229 235 R C 2.550 178.769 176.300 -0.134 0.000 1.120 235 R CA 1.377 57.160 56.100 -0.529 0.000 0.967 235 R CB -0.253 29.504 30.300 -0.905 0.000 0.862 235 R HN 0.272 nan 8.270 nan 0.000 0.436 236 M N 0.434 120.019 119.600 -0.025 0.000 2.082 236 M HA -0.242 4.234 4.480 -0.006 0.000 0.258 236 M C 1.622 177.948 176.300 0.043 0.000 1.069 236 M CA 1.937 57.248 55.300 0.017 0.000 1.102 236 M CB -0.748 31.882 32.600 0.050 0.000 1.336 236 M HN 0.360 nan 8.290 nan 0.000 0.404 237 H N 0.197 119.366 119.070 0.165 0.000 2.321 237 H HA -0.090 4.463 4.556 -0.005 0.000 0.300 237 H C 2.325 177.723 175.328 0.118 0.000 1.087 237 H CA 1.842 57.960 56.048 0.117 0.000 1.319 237 H CB -0.490 29.246 29.762 -0.043 0.000 1.379 237 H HN 0.432 nan 8.280 nan 0.000 0.501 238 L N 0.378 121.757 121.223 0.260 0.000 2.046 238 L HA -0.185 4.151 4.340 -0.006 0.000 0.208 238 L C 2.696 179.670 176.870 0.172 0.000 1.077 238 L CA 0.764 55.744 54.840 0.234 0.000 0.747 238 L CB -0.375 41.823 42.059 0.233 0.000 0.896 238 L HN 0.170 nan 8.230 nan 0.000 0.432 239 L N -0.782 120.537 121.223 0.161 0.000 2.093 239 L HA -0.109 4.228 4.340 -0.006 0.000 0.208 239 L C 2.651 179.689 176.870 0.281 0.000 1.085 239 L CA 1.214 56.201 54.840 0.244 0.000 0.755 239 L CB -0.993 41.172 42.059 0.175 0.000 0.904 239 L HN 0.300 nan 8.230 nan 0.000 0.435 240 G N 0.342 109.279 108.800 0.228 0.000 2.446 240 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.217 240 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.217 240 G C 1.548 176.483 174.900 0.058 0.000 1.168 240 G CA 0.933 46.175 45.100 0.237 0.000 0.771 240 G HN 0.247 nan 8.290 nan 0.000 0.551 241 L N 1.541 122.777 121.223 0.021 0.000 2.012 241 L HA 0.095 4.432 4.340 -0.006 0.000 0.210 241 L C 3.006 179.886 176.870 0.015 0.000 1.073 241 L CA 2.387 57.228 54.840 0.001 0.000 0.748 241 L CB -0.970 41.118 42.059 0.049 0.000 0.891 241 L HN 0.243 nan 8.230 nan 0.000 0.431 242 A N -1.400 121.445 122.820 0.041 0.000 1.858 242 A HA -0.242 4.075 4.320 -0.006 0.000 0.216 242 A C 2.166 179.665 177.584 -0.141 0.000 1.190 242 A CA 2.166 54.164 52.037 -0.064 0.000 0.617 242 A CB -1.141 17.813 19.000 -0.076 0.000 0.827 242 A HN 0.592 nan 8.150 nan 0.000 0.443 243 Y N -1.207 119.096 120.300 0.005 0.000 2.347 243 Y HA -0.008 4.540 4.550 -0.005 0.000 0.294 243 Y C 2.656 178.526 175.900 -0.050 0.000 1.117 243 Y CA 1.496 59.575 58.100 -0.035 0.000 1.184 243 Y CB 0.030 38.458 38.460 -0.053 0.000 1.047 243 Y HN 0.441 nan 8.280 nan 0.000 0.546 244 Q N -0.822 119.042 119.800 0.108 0.000 2.250 244 Q HA 0.013 4.349 4.340 -0.006 0.000 0.200 244 Q C 2.025 178.019 176.000 -0.009 0.000 0.941 244 Q CA 1.133 56.956 55.803 0.033 0.000 0.872 244 Q CB -0.004 28.757 28.738 0.039 0.000 0.965 244 Q HN 0.483 nan 8.270 nan 0.000 0.480 245 G N -0.432 108.357 108.800 -0.018 0.000 2.709 245 G HA2 0.036 3.993 3.960 -0.006 0.000 0.208 245 G HA3 0.036 3.993 3.960 -0.006 0.000 0.208 245 G C 1.069 175.958 174.900 -0.018 0.000 1.129 245 G CA -0.128 44.956 45.100 -0.026 0.000 0.793 245 G HN 0.170 nan 8.290 nan 0.000 0.524 246 M N 0.781 120.363 119.600 -0.030 0.000 2.405 246 M HA 0.294 4.771 4.480 -0.006 0.000 0.292 246 M C 0.656 176.935 176.300 -0.037 0.000 1.111 246 M CA -0.498 54.782 55.300 -0.032 0.000 0.979 246 M CB -0.437 32.136 32.600 -0.045 0.000 1.426 246 M HN 0.237 nan 8.290 nan 0.000 0.509 247 N N 1.958 120.637 118.700 -0.035 0.000 2.727 247 N HA -0.152 4.584 4.740 -0.006 0.000 0.249 247 N C -0.443 175.019 175.510 -0.081 0.000 1.048 247 N CA 0.765 53.797 53.050 -0.030 0.000 0.714 247 N CB -0.676 37.826 38.487 0.025 0.000 0.959 247 N HN 0.485 nan 8.380 nan 0.000 0.544 248 A N 0.621 123.312 122.820 -0.215 0.000 2.477 248 A HA 0.390 4.707 4.320 -0.006 0.000 0.246 248 A C 0.928 178.343 177.584 -0.282 0.000 1.078 248 A CA 0.610 52.431 52.037 -0.359 0.000 0.770 248 A CB 0.238 18.692 19.000 -0.910 0.000 1.011 248 A HN 0.510 nan 8.150 nan 0.000 0.494 249 D N 0.443 120.813 120.400 -0.049 0.000 3.012 249 D HA -0.185 4.452 4.640 -0.006 0.000 0.222 249 D C 0.458 176.565 176.300 -0.321 0.000 1.167 249 D CA 1.692 55.704 54.000 0.020 0.000 0.854 249 D CB -1.494 39.382 40.800 0.126 0.000 1.107 249 D HN 0.821 nan 8.370 nan 0.000 0.421 250 N N -1.372 116.939 118.700 -0.649 0.000 2.678 250 N HA -0.252 4.484 4.740 -0.006 0.000 0.249 250 N C 0.989 176.354 175.510 -0.242 0.000 1.119 250 N CA 0.963 53.609 53.050 -0.674 0.000 0.718 250 N CB -0.836 36.945 38.487 -1.177 0.000 1.060 250 N HN 0.458 nan 8.380 nan 0.000 0.552 251 L N -0.640 120.500 121.223 -0.138 0.000 2.027 251 L HA 0.008 4.344 4.340 -0.006 0.000 0.206 251 L C 1.995 178.835 176.870 -0.049 0.000 1.074 251 L CA 1.576 56.363 54.840 -0.087 0.000 0.745 251 L CB -0.752 41.247 42.059 -0.100 0.000 0.898 251 L HN 0.124 nan 8.230 nan 0.000 0.433 252 V N -0.379 119.519 119.914 -0.027 0.000 2.231 252 V HA -0.360 3.757 4.120 -0.006 0.000 0.248 252 V C 2.369 178.467 176.094 0.006 0.000 1.054 252 V CA 2.421 64.710 62.300 -0.017 0.000 1.015 252 V CB -0.871 30.948 31.823 -0.007 0.000 0.638 252 V HN 0.520 nan 8.190 nan 0.000 0.444 253 F N 1.087 120.973 119.950 -0.105 0.000 2.091 253 F HA -0.274 4.250 4.527 -0.006 0.000 0.299 253 F C 2.300 178.046 175.800 -0.089 0.000 1.103 253 F CA 2.318 60.261 58.000 -0.096 0.000 1.228 253 F CB -0.220 38.709 39.000 -0.119 0.000 0.984 253 F HN 0.235 nan 8.300 nan 0.000 0.477 254 D N 0.131 120.612 120.400 0.135 0.000 2.183 254 D HA -0.104 4.532 4.640 -0.006 0.000 0.203 254 D C 2.399 178.693 176.300 -0.010 0.000 0.969 254 D CA 1.051 55.090 54.000 0.066 0.000 0.842 254 D CB -0.369 40.450 40.800 0.032 0.000 0.957 254 D HN 0.328 nan 8.370 nan 0.000 0.484 255 L N 0.215 121.422 121.223 -0.026 0.000 2.083 255 L HA -0.129 4.207 4.340 -0.006 0.000 0.209 255 L C 2.464 179.299 176.870 -0.059 0.000 1.083 255 L CA 0.544 55.366 54.840 -0.030 0.000 0.752 255 L CB -0.273 41.771 42.059 -0.025 0.000 0.899 255 L HN -0.060 nan 8.230 nan 0.000 0.433 256 V N -0.082 119.765 119.914 -0.111 0.000 2.307 256 V HA -0.285 3.831 4.120 -0.006 0.000 0.245 256 V C 2.565 178.564 176.094 -0.159 0.000 1.045 256 V CA 1.737 63.947 62.300 -0.150 0.000 1.024 256 V CB -0.471 31.215 31.823 -0.228 0.000 0.651 256 V HN 0.419 nan 8.190 nan 0.000 0.449 257 K N 0.438 120.716 120.400 -0.203 0.000 2.020 257 K HA -0.228 4.088 4.320 -0.006 0.000 0.212 257 K C 2.094 178.653 176.600 -0.068 0.000 1.050 257 K CA 1.880 58.077 56.287 -0.151 0.000 0.929 257 K CB -0.369 32.078 32.500 -0.089 0.000 0.714 257 K HN 0.437 nan 8.250 nan 0.000 0.443 258 A N 0.714 123.509 122.820 -0.041 0.000 2.121 258 A HA -0.071 4.245 4.320 -0.006 0.000 0.218 258 A C 1.315 178.888 177.584 -0.018 0.000 1.154 258 A CA 1.278 53.305 52.037 -0.017 0.000 0.679 258 A CB -0.131 18.868 19.000 -0.003 0.000 0.795 258 A HN 0.417 nan 8.150 nan 0.000 0.458 259 N N -1.290 117.391 118.700 -0.031 0.000 2.159 259 N HA 0.049 4.785 4.740 -0.006 0.000 0.217 259 N C 1.459 176.953 175.510 -0.027 0.000 1.223 259 N CA 0.727 53.766 53.050 -0.019 0.000 0.896 259 N CB 0.633 39.116 38.487 -0.006 0.000 1.064 259 N HN 0.411 nan 8.380 nan 0.000 0.518 260 G N 1.360 110.133 108.800 -0.045 0.000 2.430 260 G HA2 -0.155 3.801 3.960 -0.006 0.000 0.216 260 G HA3 -0.155 3.801 3.960 -0.006 0.000 0.216 260 G C 1.777 176.658 174.900 -0.032 0.000 1.146 260 G CA 0.554 45.624 45.100 -0.050 0.000 0.793 260 G HN 0.056 nan 8.290 nan 0.000 0.537 261 K N 0.480 120.865 120.400 -0.025 0.000 2.057 261 K HA 0.032 4.348 4.320 -0.006 0.000 0.206 261 K C 1.692 178.286 176.600 -0.010 0.000 1.050 261 K CA 1.129 57.407 56.287 -0.016 0.000 0.935 261 K CB -0.015 32.478 32.500 -0.011 0.000 0.715 261 K HN 0.426 nan 8.250 nan 0.000 0.439 262 E N -1.004 119.191 120.200 -0.007 0.000 2.702 262 E HA 0.141 4.487 4.350 -0.006 0.000 0.225 262 E C 0.522 177.123 176.600 0.001 0.000 0.942 262 E CA -0.206 56.193 56.400 -0.002 0.000 1.210 262 E CB 1.097 30.797 29.700 -0.000 0.000 1.143 262 E HN 0.141 nan 8.360 nan 0.000 0.544 263 G N 1.137 109.937 108.800 0.000 0.000 2.588 263 G HA2 0.436 4.392 3.960 -0.006 0.000 0.281 263 G HA3 0.436 4.392 3.960 -0.006 0.000 0.281 263 G C 0.157 175.064 174.900 0.013 0.000 1.236 263 G CA 0.151 45.256 45.100 0.007 0.000 0.969 263 G HN 0.060 nan 8.290 nan 0.000 0.504 264 T N -4.123 110.445 114.554 0.023 0.000 2.804 264 T HA 0.389 4.736 4.350 -0.006 0.000 0.290 264 T C 1.138 175.871 174.700 0.056 0.000 1.099 264 T CA -0.130 61.989 62.100 0.033 0.000 1.011 264 T CB 1.225 70.109 68.868 0.028 0.000 1.291 264 T HN 0.235 nan 8.240 nan 0.000 0.523 265 V N 1.060 121.020 119.914 0.076 0.000 2.343 265 V HA 0.016 4.132 4.120 -0.006 0.000 0.247 265 V C 2.916 179.083 176.094 0.122 0.000 1.051 265 V CA 2.515 64.892 62.300 0.129 0.000 1.036 265 V CB -1.472 30.447 31.823 0.160 0.000 0.654 265 V HN 1.093 nan 8.190 nan 0.000 0.451 266 G N 0.199 109.045 108.800 0.077 0.000 2.422 266 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.218 266 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.218 266 G C 1.855 176.783 174.900 0.048 0.000 1.146 266 G CA 1.393 46.525 45.100 0.053 0.000 0.769 266 G HN 0.653 nan 8.290 nan 0.000 0.547 267 S N 0.050 115.778 115.700 0.048 0.000 2.414 267 S HA -0.008 4.459 4.470 -0.006 0.000 0.227 267 S C 2.276 176.906 174.600 0.051 0.000 1.022 267 S CA 1.052 59.276 58.200 0.039 0.000 0.958 267 S CB -0.275 62.942 63.200 0.029 0.000 0.797 267 S HN 0.088 nan 8.310 nan 0.000 0.493 268 V N 2.658 122.615 119.914 0.072 0.000 2.282 268 V HA -0.193 3.923 4.120 -0.006 0.000 0.249 268 V C 2.479 178.653 176.094 0.134 0.000 1.057 268 V CA 2.078 64.438 62.300 0.100 0.000 1.032 268 V CB -0.877 31.020 31.823 0.125 0.000 0.645 268 V HN 0.494 nan 8.190 nan 0.000 0.447 269 I N 0.452 121.097 120.570 0.126 0.000 2.127 269 I HA -0.297 3.870 4.170 -0.006 0.000 0.241 269 I C 2.721 178.857 176.117 0.032 0.000 1.075 269 I CA 1.729 63.053 61.300 0.039 0.000 1.334 269 I CB -0.705 37.242 38.000 -0.088 0.000 1.040 269 I HN 0.308 nan 8.210 nan 0.000 0.405 270 A N 0.431 123.267 122.820 0.026 0.000 1.908 270 A HA -0.274 4.043 4.320 -0.006 0.000 0.218 270 A C 1.945 179.544 177.584 0.025 0.000 1.181 270 A CA 2.337 54.383 52.037 0.016 0.000 0.627 270 A CB -0.686 18.325 19.000 0.018 0.000 0.818 270 A HN 0.373 nan 8.150 nan 0.000 0.445 271 D N -0.442 119.982 120.400 0.040 0.000 2.144 271 D HA -0.118 4.519 4.640 -0.006 0.000 0.199 271 D C 1.876 178.213 176.300 0.062 0.000 0.984 271 D CA 0.710 54.736 54.000 0.043 0.000 0.834 271 D CB -0.281 40.543 40.800 0.040 0.000 0.955 271 D HN 0.304 nan 8.370 nan 0.000 0.465 272 L N 0.752 122.026 121.223 0.084 0.000 2.027 272 L HA -0.122 4.215 4.340 -0.006 0.000 0.206 272 L C 2.136 179.096 176.870 0.150 0.000 1.074 272 L CA 1.236 56.150 54.840 0.122 0.000 0.745 272 L CB -0.670 41.481 42.059 0.154 0.000 0.898 272 L HN -0.062 nan 8.230 nan 0.000 0.433 273 V N 0.592 120.566 119.914 0.101 0.000 2.287 273 V HA -0.297 3.820 4.120 -0.006 0.000 0.248 273 V C 2.563 178.639 176.094 -0.029 0.000 1.053 273 V CA 1.942 64.256 62.300 0.025 0.000 1.027 273 V CB -0.547 31.213 31.823 -0.105 0.000 0.646 273 V HN 0.474 nan 8.190 nan 0.000 0.447 274 E N -0.070 120.127 120.200 -0.004 0.000 2.038 274 E HA -0.302 4.044 4.350 -0.006 0.000 0.195 274 E C 2.410 179.038 176.600 0.046 0.000 1.000 274 E CA 1.613 58.017 56.400 0.007 0.000 0.803 274 E CB -0.262 29.451 29.700 0.021 0.000 0.750 274 E HN 0.336 nan 8.360 nan 0.000 0.448 275 R N 1.192 121.745 120.500 0.089 0.000 2.105 275 R HA -0.130 4.206 4.340 -0.006 0.000 0.239 275 R C 1.939 178.362 176.300 0.206 0.000 1.135 275 R CA 1.742 57.927 56.100 0.142 0.000 0.967 275 R CB -0.696 29.691 30.300 0.146 0.000 0.861 275 R HN 0.168 nan 8.270 nan 0.000 0.442 276 A N 0.931 123.879 122.820 0.213 0.000 1.930 276 A HA -0.083 4.233 4.320 -0.006 0.000 0.217 276 A C 2.249 179.823 177.584 -0.016 0.000 1.175 276 A CA 1.384 53.483 52.037 0.104 0.000 0.627 276 A CB -0.704 18.416 19.000 0.200 0.000 0.815 276 A HN 0.441 nan 8.150 nan 0.000 0.443 277 L N -0.234 120.976 121.223 -0.020 0.000 2.017 277 L HA -0.203 4.134 4.340 -0.006 0.000 0.208 277 L C 2.499 179.373 176.870 0.008 0.000 1.073 277 L CA 2.656 57.483 54.840 -0.023 0.000 0.745 277 L CB -0.528 41.523 42.059 -0.014 0.000 0.894 277 L HN 0.709 nan 8.230 nan 0.000 0.432 278 E N -0.232 119.987 120.200 0.031 0.000 2.077 278 E HA -0.282 4.065 4.350 -0.006 0.000 0.193 278 E C 1.234 177.862 176.600 0.046 0.000 0.989 278 E CA 1.833 58.260 56.400 0.044 0.000 0.800 278 E CB -0.023 29.714 29.700 0.062 0.000 0.746 278 E HN 0.504 nan 8.360 nan 0.000 0.452 279 D N -0.932 119.501 120.400 0.055 0.000 2.349 279 D HA 0.091 4.727 4.640 -0.006 0.000 0.224 279 D C 0.958 177.248 176.300 -0.017 0.000 1.029 279 D CA 0.956 54.984 54.000 0.046 0.000 0.879 279 D CB 0.509 41.375 40.800 0.110 0.000 0.906 279 D HN 0.428 nan 8.370 nan 0.000 0.528 280 G N 0.156 108.935 108.800 -0.035 0.000 2.148 280 G HA2 -0.324 3.633 3.960 -0.006 0.000 0.254 280 G HA3 -0.324 3.633 3.960 -0.006 0.000 0.254 280 G C 1.241 176.084 174.900 -0.095 0.000 0.981 280 G CA 0.496 45.568 45.100 -0.047 0.000 0.670 280 G HN 0.319 nan 8.290 nan 0.000 0.528 281 V N 0.483 120.293 119.914 -0.174 0.000 2.453 281 V HA 0.189 4.305 4.120 -0.006 0.000 0.247 281 V C 1.645 177.652 176.094 -0.145 0.000 1.048 281 V CA 2.073 64.235 62.300 -0.231 0.000 1.049 281 V CB -0.453 31.049 31.823 -0.536 0.000 0.672 281 V HN 0.809 nan 8.190 nan 0.000 0.457 282 I N -1.286 119.200 120.570 -0.141 0.000 3.108 282 I HA 0.745 4.911 4.170 -0.006 0.000 0.312 282 I C -0.875 175.215 176.117 -0.045 0.000 1.095 282 I CA -1.058 60.151 61.300 -0.153 0.000 1.000 282 I CB 2.460 40.265 38.000 -0.325 0.000 1.229 282 I HN 0.142 nan 8.210 nan 0.000 0.454 283 K N 1.843 122.253 120.400 0.016 0.000 2.568 283 K HA 0.534 4.851 4.320 -0.006 0.000 0.273 283 K C -1.680 174.931 176.600 0.019 0.000 0.951 283 K CA -0.964 55.354 56.287 0.053 0.000 0.854 283 K CB 2.021 34.513 32.500 -0.012 0.000 1.424 283 K HN 0.427 nan 8.250 nan 0.000 0.427 284 V N 2.233 122.091 119.914 -0.093 0.000 2.540 284 V HA -0.062 4.055 4.120 -0.006 0.000 0.297 284 V C 1.376 177.342 176.094 -0.214 0.000 1.024 284 V CA 0.622 62.713 62.300 -0.349 0.000 1.105 284 V CB 0.692 32.301 31.823 -0.357 0.000 0.938 284 V HN 1.034 nan 8.190 nan 0.000 0.482 285 E N 4.154 124.220 120.200 -0.224 0.000 2.290 285 E HA 0.152 4.499 4.350 -0.006 0.000 0.197 285 E C 0.703 177.229 176.600 -0.122 0.000 0.948 285 E CA 0.203 56.521 56.400 -0.138 0.000 0.895 285 E CB 0.508 30.141 29.700 -0.112 0.000 0.865 285 E HN 0.660 nan 8.360 nan 0.000 0.486 286 K N 0.266 120.576 120.400 -0.150 0.000 2.562 286 K HA 0.205 4.521 4.320 -0.006 0.000 0.267 286 K C -1.787 174.742 176.600 -0.118 0.000 0.938 286 K CA -0.535 55.691 56.287 -0.103 0.000 0.840 286 K CB 1.945 34.408 32.500 -0.062 0.000 1.390 286 K HN -0.097 nan 8.250 nan 0.000 0.428 287 E N 3.691 123.845 120.200 -0.077 0.000 2.145 287 E HA 0.332 4.678 4.350 -0.006 0.000 0.270 287 E C -0.532 176.068 176.600 -0.000 0.000 0.906 287 E CA -0.548 55.817 56.400 -0.059 0.000 0.761 287 E CB 1.547 31.208 29.700 -0.064 0.000 1.116 287 E HN 0.341 nan 8.360 nan 0.000 0.408 288 L N 1.059 122.318 121.223 0.060 0.000 2.492 288 L HA 0.391 4.728 4.340 -0.006 0.000 0.263 288 L C 0.465 177.381 176.870 0.077 0.000 1.062 288 L CA -0.893 53.995 54.840 0.080 0.000 0.817 288 L CB 1.043 43.179 42.059 0.129 0.000 1.441 288 L HN 0.426 nan 8.230 nan 0.000 0.493 289 T N 0.729 115.317 114.554 0.058 0.000 2.761 289 T HA 0.008 4.354 4.350 -0.006 0.000 0.287 289 T C -0.331 174.417 174.700 0.081 0.000 0.931 289 T CA 0.034 62.162 62.100 0.047 0.000 1.164 289 T CB -0.275 68.608 68.868 0.024 0.000 0.876 289 T HN 0.576 nan 8.240 nan 0.000 0.534 290 D N 1.506 121.947 120.400 0.067 0.000 2.751 290 D HA -0.205 4.432 4.640 -0.006 0.000 0.233 290 D C -0.583 175.806 176.300 0.148 0.000 1.149 290 D CA 1.190 55.236 54.000 0.077 0.000 0.682 290 D CB -1.345 39.494 40.800 0.066 0.000 1.068 290 D HN 0.751 nan 8.370 nan 0.000 0.429 291 Y N -0.450 119.840 120.300 -0.016 0.000 2.358 291 Y HA 0.335 4.882 4.550 -0.005 0.000 0.324 291 Y C -0.890 174.974 175.900 -0.060 0.000 1.123 291 Y CA -0.943 57.150 58.100 -0.012 0.000 1.067 291 Y CB 1.217 39.680 38.460 0.004 0.000 1.230 291 Y HN -0.273 nan 8.280 nan 0.000 0.429 292 K N 5.135 125.202 120.400 -0.556 0.000 2.211 292 K HA 0.565 4.882 4.320 -0.006 0.000 0.275 292 K C -1.151 175.031 176.600 -0.696 0.000 1.024 292 K CA -0.833 55.117 56.287 -0.561 0.000 0.887 292 K CB 1.617 33.725 32.500 -0.654 0.000 1.084 292 K HN 0.409 nan 8.250 nan 0.000 0.463 293 V N 4.960 124.645 119.914 -0.383 0.000 2.389 293 V HA 0.133 4.250 4.120 -0.006 0.000 0.264 293 V C -0.483 175.376 176.094 -0.392 0.000 1.049 293 V CA -0.673 61.497 62.300 -0.215 0.000 0.932 293 V CB -0.550 31.257 31.823 -0.027 0.000 1.011 293 V HN 0.541 nan 8.190 nan 0.000 0.475 294 Y N 2.904 123.094 120.300 -0.184 0.000 2.304 294 Y HA 0.638 5.185 4.550 -0.004 0.000 0.327 294 Y C 0.994 176.750 175.900 -0.240 0.000 1.209 294 Y CA 0.304 58.263 58.100 -0.235 0.000 1.299 294 Y CB 1.342 39.605 38.460 -0.329 0.000 1.249 294 Y HN 0.719 nan 8.280 nan 0.000 0.519 295 G N 0.021 108.771 108.800 -0.083 0.000 2.658 295 G HA2 0.578 4.535 3.960 -0.006 0.000 0.292 295 G HA3 0.578 4.535 3.960 -0.006 0.000 0.292 295 G C -1.394 173.421 174.900 -0.142 0.000 1.320 295 G CA -0.771 44.259 45.100 -0.117 0.000 0.933 295 G HN 0.546 nan 8.290 nan 0.000 0.476 296 T N -1.320 113.161 114.554 -0.122 0.000 2.894 296 T HA 0.405 4.752 4.350 -0.006 0.000 0.309 296 T C -0.677 173.995 174.700 -0.045 0.000 1.208 296 T CA -0.585 61.456 62.100 -0.099 0.000 1.016 296 T CB 1.851 70.646 68.868 -0.121 0.000 1.192 296 T HN 0.367 nan 8.240 nan 0.000 0.491 297 D N 1.644 122.026 120.400 -0.031 0.000 2.349 297 D HA 0.107 4.743 4.640 -0.006 0.000 0.214 297 D C -0.317 175.986 176.300 0.005 0.000 1.063 297 D CA 0.101 54.094 54.000 -0.013 0.000 0.847 297 D CB 0.635 41.427 40.800 -0.013 0.000 0.933 297 D HN 0.438 nan 8.370 nan 0.000 0.513 298 D N 0.927 121.335 120.400 0.014 0.000 2.405 298 D HA 0.140 4.777 4.640 -0.006 0.000 0.264 298 D C 1.202 177.554 176.300 0.086 0.000 1.240 298 D CA -0.341 53.679 54.000 0.033 0.000 0.893 298 D CB 0.575 41.381 40.800 0.010 0.000 1.198 298 D HN -0.086 nan 8.370 nan 0.000 0.514 299 L N 1.490 122.788 121.223 0.125 0.000 2.079 299 L HA -0.145 4.192 4.340 -0.006 0.000 0.210 299 L C 2.417 179.406 176.870 0.198 0.000 1.081 299 L CA 1.578 56.562 54.840 0.240 0.000 0.752 299 L CB -0.147 42.097 42.059 0.309 0.000 0.896 299 L HN 0.383 nan 8.230 nan 0.000 0.433 300 A N -0.888 122.003 122.820 0.117 0.000 1.930 300 A HA -0.247 4.069 4.320 -0.006 0.000 0.217 300 A C 2.198 179.780 177.584 -0.003 0.000 1.175 300 A CA 1.834 53.898 52.037 0.044 0.000 0.627 300 A CB -0.384 18.625 19.000 0.015 0.000 0.815 300 A HN 0.347 nan 8.150 nan 0.000 0.443 301 M N -1.052 118.556 119.600 0.013 0.000 2.156 301 M HA -0.010 4.466 4.480 -0.006 0.000 0.264 301 M C 1.886 178.172 176.300 -0.024 0.000 1.067 301 M CA 1.140 56.422 55.300 -0.031 0.000 1.131 301 M CB -0.643 31.916 32.600 -0.069 0.000 1.368 301 M HN 0.703 nan 8.290 nan 0.000 0.416 302 W N 0.680 121.889 121.300 -0.151 0.000 2.335 302 W HA -0.335 4.322 4.660 -0.004 0.000 0.311 302 W C 1.787 178.246 176.519 -0.099 0.000 1.213 302 W CA 1.926 59.187 57.345 -0.139 0.000 1.274 302 W CB -0.848 28.547 29.460 -0.108 0.000 1.148 302 W HN 0.396 nan 8.180 nan 0.000 0.498 303 N N 0.988 119.460 118.700 -0.381 0.000 2.060 303 N HA -0.232 4.505 4.740 -0.006 0.000 0.195 303 N C 1.979 177.224 175.510 -0.441 0.000 1.028 303 N CA 3.206 55.900 53.050 -0.594 0.000 0.861 303 N CB -0.804 37.358 38.487 -0.542 0.000 1.029 303 N HN 0.179 nan 8.380 nan 0.000 0.428 304 A N -1.050 121.644 122.820 -0.209 0.000 1.898 304 A HA -0.096 4.220 4.320 -0.006 0.000 0.216 304 A C 1.989 179.484 177.584 -0.148 0.000 1.181 304 A CA 1.078 53.062 52.037 -0.088 0.000 0.620 304 A CB -1.025 17.945 19.000 -0.051 0.000 0.819 304 A HN 0.452 nan 8.150 nan 0.000 0.442 305 Y N 0.040 120.096 120.300 -0.406 0.000 2.114 305 Y HA -0.140 4.407 4.550 -0.005 0.000 0.284 305 Y C 2.994 178.679 175.900 -0.359 0.000 1.143 305 Y CA 0.884 58.779 58.100 -0.341 0.000 1.135 305 Y CB -0.864 37.454 38.460 -0.237 0.000 0.980 305 Y HN 0.322 nan 8.280 nan 0.000 0.499 306 A N -0.068 122.443 122.820 -0.515 0.000 1.948 306 A HA -0.231 4.086 4.320 -0.006 0.000 0.220 306 A C 2.458 179.914 177.584 -0.213 0.000 1.177 306 A CA 2.212 53.960 52.037 -0.481 0.000 0.636 306 A CB -1.323 17.086 19.000 -0.986 0.000 0.815 306 A HN 0.444 nan 8.150 nan 0.000 0.449 307 A N -0.312 122.368 122.820 -0.233 0.000 1.898 307 A HA 0.182 4.499 4.320 -0.006 0.000 0.216 307 A C 2.524 180.036 177.584 -0.120 0.000 1.181 307 A CA 2.054 54.018 52.037 -0.122 0.000 0.620 307 A CB -1.045 17.995 19.000 0.067 0.000 0.819 307 A HN 1.114 nan 8.150 nan 0.000 0.442 308 A N -0.377 122.386 122.820 -0.095 0.000 1.908 308 A HA 0.069 4.386 4.320 -0.006 0.000 0.218 308 A C 2.427 179.926 177.584 -0.141 0.000 1.181 308 A CA 2.064 54.049 52.037 -0.087 0.000 0.627 308 A CB -1.443 17.508 19.000 -0.081 0.000 0.818 308 A HN 0.746 nan 8.150 nan 0.000 0.445 309 G N -0.265 108.450 108.800 -0.142 0.000 2.418 309 G HA2 -0.154 3.803 3.960 -0.006 0.000 0.217 309 G HA3 -0.154 3.803 3.960 -0.006 0.000 0.217 309 G C 1.488 176.085 174.900 -0.505 0.000 1.158 309 G CA 1.192 46.227 45.100 -0.109 0.000 0.771 309 G HN 0.517 nan 8.290 nan 0.000 0.545 310 L N 0.186 120.827 121.223 -0.971 0.000 2.042 310 L HA -0.038 4.299 4.340 -0.006 0.000 0.210 310 L C 2.681 179.249 176.870 -0.504 0.000 1.076 310 L CA 2.568 56.690 54.840 -1.196 0.000 0.749 310 L CB -0.426 41.177 42.059 -0.760 0.000 0.893 310 L HN 0.293 nan 8.230 nan 0.000 0.432 311 M N -0.394 119.029 119.600 -0.294 0.000 2.086 311 M HA -0.075 4.402 4.480 -0.006 0.000 0.261 311 M C 2.177 178.395 176.300 -0.136 0.000 1.067 311 M CA 2.145 57.349 55.300 -0.161 0.000 1.116 311 M CB -0.723 31.818 32.600 -0.099 0.000 1.348 311 M HN 0.286 nan 8.290 nan 0.000 0.407 312 A N -0.292 122.443 122.820 -0.142 0.000 1.930 312 A HA 0.106 4.423 4.320 -0.006 0.000 0.217 312 A C 2.372 179.907 177.584 -0.081 0.000 1.175 312 A CA 1.868 53.848 52.037 -0.096 0.000 0.627 312 A CB -1.421 17.534 19.000 -0.076 0.000 0.815 312 A HN 0.652 nan 8.150 nan 0.000 0.443 313 A N -0.826 121.930 122.820 -0.107 0.000 1.933 313 A HA -0.102 4.214 4.320 -0.006 0.000 0.218 313 A C 2.291 179.859 177.584 -0.026 0.000 1.175 313 A CA 2.328 54.347 52.037 -0.031 0.000 0.628 313 A CB -1.293 17.720 19.000 0.021 0.000 0.814 313 A HN 0.431 nan 8.150 nan 0.000 0.444 314 T N 0.200 114.716 114.554 -0.064 0.000 2.684 314 T HA -0.199 4.148 4.350 -0.006 0.000 0.267 314 T C 1.935 176.626 174.700 -0.015 0.000 1.036 314 T CA 1.965 64.051 62.100 -0.024 0.000 1.148 314 T CB -0.343 68.505 68.868 -0.032 0.000 0.863 314 T HN 0.477 nan 8.240 nan 0.000 0.436 315 M N 0.375 119.954 119.600 -0.035 0.000 2.159 315 M HA -0.078 4.399 4.480 -0.006 0.000 0.263 315 M C 2.423 178.704 176.300 -0.031 0.000 1.063 315 M CA 1.146 56.424 55.300 -0.035 0.000 1.110 315 M CB -0.470 32.095 32.600 -0.058 0.000 1.374 315 M HN 0.087 nan 8.290 nan 0.000 0.411 316 V N 0.443 120.340 119.914 -0.029 0.000 2.323 316 V HA -0.218 3.899 4.120 -0.006 0.000 0.244 316 V C 2.085 178.178 176.094 -0.001 0.000 1.041 316 V CA 1.916 64.206 62.300 -0.018 0.000 1.025 316 V CB -0.689 31.128 31.823 -0.011 0.000 0.656 316 V HN 0.480 nan 8.190 nan 0.000 0.451 317 N N -0.016 118.692 118.700 0.012 0.000 2.148 317 N HA -0.140 4.597 4.740 -0.006 0.000 0.186 317 N C 1.863 177.386 175.510 0.021 0.000 1.031 317 N CA 1.464 54.529 53.050 0.024 0.000 0.848 317 N CB -0.148 38.364 38.487 0.043 0.000 1.005 317 N HN 0.308 nan 8.380 nan 0.000 0.427 318 Q N -0.338 119.476 119.800 0.022 0.000 2.172 318 Q HA 0.208 4.545 4.340 -0.006 0.000 0.200 318 Q C 1.951 177.959 176.000 0.015 0.000 0.964 318 Q CA 1.249 57.067 55.803 0.025 0.000 0.855 318 Q CB -0.900 27.858 28.738 0.034 0.000 0.918 318 Q HN 0.464 nan 8.270 nan 0.000 0.444 319 G N 0.381 109.183 108.800 0.004 0.000 2.446 319 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.217 319 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.217 319 G C 1.478 176.376 174.900 -0.002 0.000 1.168 319 G CA 1.051 46.148 45.100 -0.004 0.000 0.771 319 G HN 0.465 nan 8.290 nan 0.000 0.551 320 A N 1.059 123.878 122.820 -0.001 0.000 1.902 320 A HA 0.295 4.612 4.320 -0.006 0.000 0.217 320 A C 2.747 180.334 177.584 0.005 0.000 1.181 320 A CA 2.203 54.239 52.037 -0.000 0.000 0.623 320 A CB -0.680 18.321 19.000 0.001 0.000 0.818 320 A HN 0.840 nan 8.150 nan 0.000 0.443 321 A N -1.707 121.119 122.820 0.010 0.000 2.119 321 A HA 0.074 4.391 4.320 -0.006 0.000 0.217 321 A C 1.160 178.752 177.584 0.012 0.000 1.153 321 A CA 0.700 52.745 52.037 0.013 0.000 0.692 321 A CB -0.239 18.772 19.000 0.019 0.000 0.799 321 A HN 0.370 nan 8.150 nan 0.000 0.458 322 R N -1.894 118.612 120.500 0.011 0.000 3.405 322 R HA -0.214 4.122 4.340 -0.006 0.000 0.258 322 R C -0.110 176.201 176.300 0.018 0.000 1.030 322 R CA 0.962 57.070 56.100 0.012 0.000 0.691 322 R CB -2.800 27.506 30.300 0.009 0.000 1.093 322 R HN 1.210 nan 8.270 nan 0.000 0.448 323 A N -1.348 121.486 122.820 0.023 0.000 2.456 323 A HA 0.726 5.043 4.320 -0.006 0.000 0.288 323 A C 0.670 178.277 177.584 0.038 0.000 1.042 323 A CA 0.079 52.133 52.037 0.028 0.000 0.738 323 A CB 1.559 20.575 19.000 0.026 0.000 1.266 323 A HN 0.204 nan 8.150 nan 0.000 0.407 324 A N 1.684 124.532 122.820 0.046 0.000 2.067 324 A HA -0.037 4.280 4.320 -0.006 0.000 0.217 324 A C 1.884 179.509 177.584 0.068 0.000 1.156 324 A CA 1.469 53.544 52.037 0.063 0.000 0.683 324 A CB -0.424 18.623 19.000 0.079 0.000 0.808 324 A HN 1.011 nan 8.150 nan 0.000 0.455 325 Q N -0.653 119.176 119.800 0.048 0.000 2.135 325 Q HA -0.097 4.239 4.340 -0.006 0.000 0.204 325 Q C 1.698 177.726 176.000 0.046 0.000 0.981 325 Q CA 1.587 57.405 55.803 0.024 0.000 0.856 325 Q CB -0.865 27.875 28.738 0.004 0.000 0.902 325 Q HN 0.399 nan 8.270 nan 0.000 0.425 326 G N 1.141 109.981 108.800 0.065 0.000 2.776 326 G HA2 -0.101 3.855 3.960 -0.006 0.000 0.209 326 G HA3 -0.101 3.855 3.960 -0.006 0.000 0.209 326 G C 1.322 176.254 174.900 0.055 0.000 1.145 326 G CA 0.398 45.537 45.100 0.064 0.000 0.791 326 G HN 0.269 nan 8.290 nan 0.000 0.530 327 V N 1.897 121.849 119.914 0.064 0.000 2.380 327 V HA -0.249 3.868 4.120 -0.006 0.000 0.251 327 V C 3.115 179.269 176.094 0.101 0.000 1.063 327 V CA 3.057 65.421 62.300 0.105 0.000 1.055 327 V CB -0.414 31.511 31.823 0.169 0.000 0.657 327 V HN 0.571 nan 8.190 nan 0.000 0.455 328 S N -1.259 114.382 115.700 -0.097 0.000 2.382 328 S HA -0.208 4.258 4.470 -0.006 0.000 0.228 328 S C 2.170 176.743 174.600 -0.045 0.000 1.027 328 S CA 1.900 59.947 58.200 -0.254 0.000 0.991 328 S CB -0.713 61.956 63.200 -0.885 0.000 0.823 328 S HN 0.625 nan 8.310 nan 0.000 0.469 329 S N 1.249 116.956 115.700 0.012 0.000 2.371 329 S HA -0.086 4.381 4.470 -0.006 0.000 0.224 329 S C 1.969 176.685 174.600 0.194 0.000 1.029 329 S CA 1.723 60.007 58.200 0.140 0.000 0.978 329 S CB -1.182 62.098 63.200 0.134 0.000 0.833 329 S HN 0.717 nan 8.310 nan 0.000 0.466 330 T N 3.115 117.753 114.554 0.140 0.000 2.684 330 T HA -0.050 4.297 4.350 -0.006 0.000 0.267 330 T C 1.737 176.515 174.700 0.131 0.000 1.036 330 T CA 1.592 63.780 62.100 0.147 0.000 1.148 330 T CB -0.547 68.378 68.868 0.096 0.000 0.863 330 T HN 0.324 nan 8.240 nan 0.000 0.436 331 L N 0.183 121.461 121.223 0.092 0.000 2.127 331 L HA -0.088 4.249 4.340 -0.006 0.000 0.211 331 L C 2.426 179.316 176.870 0.033 0.000 1.089 331 L CA 1.022 55.906 54.840 0.074 0.000 0.757 331 L CB -0.496 41.633 42.059 0.116 0.000 0.899 331 L HN 0.251 nan 8.230 nan 0.000 0.434 332 L N -1.686 119.496 121.223 -0.068 0.000 2.022 332 L HA -0.194 4.142 4.340 -0.006 0.000 0.204 332 L C 2.391 179.045 176.870 -0.361 0.000 1.076 332 L CA 1.323 55.983 54.840 -0.301 0.000 0.749 332 L CB -0.209 41.476 42.059 -0.624 0.000 0.903 332 L HN 0.095 nan 8.230 nan 0.000 0.439 333 Y N -2.207 118.149 120.300 0.094 0.000 2.457 333 Y HA -0.235 4.311 4.550 -0.006 0.000 0.292 333 Y C 2.230 178.195 175.900 0.108 0.000 1.125 333 Y CA 1.147 59.298 58.100 0.085 0.000 1.254 333 Y CB -0.430 38.063 38.460 0.055 0.000 1.012 333 Y HN 0.225 nan 8.280 nan 0.000 0.555 334 Y N 1.547 121.908 120.300 0.101 0.000 2.081 334 Y HA -0.354 4.193 4.550 -0.005 0.000 0.280 334 Y C 2.098 178.025 175.900 0.044 0.000 1.163 334 Y CA 2.011 60.149 58.100 0.065 0.000 1.135 334 Y CB -0.490 37.986 38.460 0.026 0.000 0.970 334 Y HN 0.081 nan 8.280 nan 0.000 0.498 335 N N 0.223 119.019 118.700 0.159 0.000 2.188 335 N HA -0.183 4.554 4.740 -0.006 0.000 0.184 335 N C 1.546 177.058 175.510 0.004 0.000 1.018 335 N CA 1.704 54.783 53.050 0.049 0.000 0.858 335 N CB -0.583 37.944 38.487 0.066 0.000 0.989 335 N HN 0.625 nan 8.380 nan 0.000 0.426 336 D N 0.834 121.254 120.400 0.033 0.000 2.097 336 D HA -0.051 4.586 4.640 -0.006 0.000 0.197 336 D C 2.198 178.629 176.300 0.218 0.000 0.984 336 D CA 0.675 54.751 54.000 0.127 0.000 0.826 336 D CB -0.008 40.863 40.800 0.118 0.000 0.973 336 D HN 0.095 nan 8.370 nan 0.000 0.460 337 L N 0.272 121.592 121.223 0.163 0.000 2.046 337 L HA -0.077 4.259 4.340 -0.006 0.000 0.208 337 L C 2.654 179.567 176.870 0.073 0.000 1.077 337 L CA 0.754 55.682 54.840 0.147 0.000 0.747 337 L CB -0.405 41.702 42.059 0.081 0.000 0.896 337 L HN 0.224 nan 8.230 nan 0.000 0.432 338 I N -0.174 120.342 120.570 -0.089 0.000 2.361 338 I HA -0.298 3.869 4.170 -0.006 0.000 0.251 338 I C 2.371 178.501 176.117 0.022 0.000 1.133 338 I CA 1.367 62.608 61.300 -0.099 0.000 1.413 338 I CB 0.039 37.857 38.000 -0.303 0.000 1.073 338 I HN 0.329 nan 8.210 nan 0.000 0.424 339 E N 0.065 120.261 120.200 -0.005 0.000 2.077 339 E HA -0.236 4.111 4.350 -0.006 0.000 0.193 339 E C 1.964 178.460 176.600 -0.172 0.000 0.989 339 E CA 1.469 57.803 56.400 -0.111 0.000 0.800 339 E CB -0.189 29.359 29.700 -0.253 0.000 0.746 339 E HN 0.499 nan 8.360 nan 0.000 0.452 340 F N 0.646 120.653 119.950 0.095 0.000 2.615 340 F HA -0.021 4.501 4.527 -0.008 0.000 0.297 340 F C 2.314 178.241 175.800 0.212 0.000 1.124 340 F CA 0.424 58.504 58.000 0.134 0.000 1.451 340 F CB 0.267 39.318 39.000 0.085 0.000 1.103 340 F HN -0.060 nan 8.300 nan 0.000 0.569 341 E N 0.339 120.693 120.200 0.257 0.000 2.150 341 E HA -0.145 4.202 4.350 -0.006 0.000 0.193 341 E C 1.990 178.659 176.600 0.115 0.000 0.985 341 E CA 1.974 58.476 56.400 0.170 0.000 0.814 341 E CB -0.162 29.577 29.700 0.064 0.000 0.752 341 E HN 0.369 nan 8.360 nan 0.000 0.466 342 T N -5.777 108.843 114.554 0.109 0.000 2.989 342 T HA 0.332 4.678 4.350 -0.006 0.000 0.250 342 T C 1.586 176.369 174.700 0.137 0.000 0.981 342 T CA 0.459 62.600 62.100 0.069 0.000 0.980 342 T CB 0.336 69.115 68.868 -0.149 0.000 1.133 342 T HN 0.271 nan 8.240 nan 0.000 0.489 343 G N 1.556 110.422 108.800 0.111 0.000 2.159 343 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.256 343 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.256 343 G C -0.154 174.729 174.900 -0.029 0.000 0.977 343 G CA 0.368 45.506 45.100 0.063 0.000 0.652 343 G HN 0.659 nan 8.290 nan 0.000 0.531 344 L N 1.130 122.317 121.223 -0.061 0.000 2.319 344 L HA 0.579 4.915 4.340 -0.006 0.000 0.267 344 L C -1.812 175.127 176.870 0.115 0.000 1.011 344 L CA -2.608 52.192 54.840 -0.068 0.000 0.818 344 L CB 2.122 43.931 42.059 -0.418 0.000 1.316 344 L HN -0.109 nan 8.230 nan 0.000 0.432 345 P HA 0.081 nan 4.420 nan 0.000 0.271 345 P C -0.587 176.856 177.300 0.238 0.000 1.216 345 P CA -0.313 62.928 63.100 0.235 0.000 0.776 345 P CB 0.997 32.921 31.700 0.373 0.000 0.881 346 S N 1.577 117.317 115.700 0.066 0.000 2.633 346 S HA 0.191 4.657 4.470 -0.006 0.000 0.257 346 S C 0.449 174.905 174.600 -0.240 0.000 1.265 346 S CA -0.805 57.372 58.200 -0.039 0.000 0.980 346 S CB -0.315 62.871 63.200 -0.023 0.000 1.017 346 S HN 0.283 nan 8.310 nan 0.000 0.577 347 V N 1.987 121.737 119.914 -0.274 0.000 2.540 347 V HA 0.123 4.239 4.120 -0.006 0.000 0.297 347 V C 0.707 176.474 176.094 -0.544 0.000 1.024 347 V CA 0.994 63.009 62.300 -0.475 0.000 1.105 347 V CB -0.560 31.072 31.823 -0.318 0.000 0.938 347 V HN 1.069 nan 8.190 nan 0.000 0.482 348 D N 3.943 123.802 120.400 -0.901 0.000 2.981 348 D HA -0.266 4.371 4.640 -0.006 0.000 0.223 348 D C 0.199 176.311 176.300 -0.314 0.000 1.151 348 D CA 0.905 54.495 54.000 -0.683 0.000 0.827 348 D CB -1.302 39.243 40.800 -0.425 0.000 1.101 348 D HN 0.702 nan 8.370 nan 0.000 0.426 349 F N -2.391 117.477 119.950 -0.137 0.000 3.090 349 F HA -0.213 4.310 4.527 -0.005 0.000 0.282 349 F C 1.774 177.553 175.800 -0.036 0.000 0.923 349 F CA 1.352 59.318 58.000 -0.057 0.000 0.977 349 F CB -1.522 37.461 39.000 -0.029 0.000 0.954 349 F HN 0.403 nan 8.300 nan 0.000 0.695 350 G N -1.150 107.670 108.800 0.033 0.000 2.238 350 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.217 350 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.217 350 G C 1.069 175.984 174.900 0.024 0.000 0.996 350 G CA 0.148 45.268 45.100 0.034 0.000 0.632 350 G HN 0.431 nan 8.290 nan 0.000 0.503 351 K N 0.398 120.814 120.400 0.028 0.000 2.155 351 K HA 0.205 4.522 4.320 -0.006 0.000 0.203 351 K C 2.449 179.082 176.600 0.056 0.000 1.052 351 K CA 1.344 57.665 56.287 0.057 0.000 0.948 351 K CB -0.048 32.506 32.500 0.090 0.000 0.728 351 K HN 0.323 nan 8.250 nan 0.000 0.448 352 V N 1.724 121.650 119.914 0.020 0.000 2.343 352 V HA -0.243 3.874 4.120 -0.006 0.000 0.247 352 V C 2.305 178.417 176.094 0.031 0.000 1.051 352 V CA 1.816 64.138 62.300 0.037 0.000 1.036 352 V CB -0.391 31.442 31.823 0.017 0.000 0.654 352 V HN 0.390 nan 8.190 nan 0.000 0.451 353 E N 0.349 120.552 120.200 0.006 0.000 2.051 353 E HA -0.166 4.181 4.350 -0.006 0.000 0.192 353 E C 2.300 178.892 176.600 -0.013 0.000 0.991 353 E CA 1.342 57.731 56.400 -0.018 0.000 0.799 353 E CB -0.463 29.221 29.700 -0.028 0.000 0.748 353 E HN 0.563 nan 8.360 nan 0.000 0.449 354 G N -0.033 108.769 108.800 0.003 0.000 2.459 354 G HA2 -0.305 3.652 3.960 -0.006 0.000 0.217 354 G HA3 -0.305 3.652 3.960 -0.006 0.000 0.217 354 G C 1.630 176.538 174.900 0.013 0.000 1.183 354 G CA 1.431 46.528 45.100 -0.006 0.000 0.776 354 G HN 0.284 nan 8.290 nan 0.000 0.552 355 T N 1.786 116.377 114.554 0.061 0.000 2.635 355 T HA -0.135 4.212 4.350 -0.006 0.000 0.267 355 T C 2.780 177.571 174.700 0.152 0.000 1.040 355 T CA 1.964 64.139 62.100 0.125 0.000 1.156 355 T CB -0.500 68.450 68.868 0.136 0.000 0.863 355 T HN 0.407 nan 8.240 nan 0.000 0.430 356 A N 0.717 123.611 122.820 0.123 0.000 1.933 356 A HA -0.028 4.288 4.320 -0.006 0.000 0.218 356 A C 2.601 180.236 177.584 0.086 0.000 1.175 356 A CA 1.276 53.402 52.037 0.149 0.000 0.628 356 A CB -0.961 18.069 19.000 0.051 0.000 0.814 356 A HN 0.362 nan 8.150 nan 0.000 0.444 357 V N -0.175 119.762 119.914 0.037 0.000 2.255 357 V HA -0.216 3.901 4.120 -0.006 0.000 0.247 357 V C 2.806 178.973 176.094 0.122 0.000 1.051 357 V CA 2.211 64.526 62.300 0.025 0.000 1.018 357 V CB -1.368 30.446 31.823 -0.014 0.000 0.641 357 V HN 0.602 nan 8.190 nan 0.000 0.445 358 G N -1.665 107.241 108.800 0.177 0.000 2.403 358 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.216 358 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.216 358 G C 1.630 176.821 174.900 0.486 0.000 1.154 358 G CA 0.734 46.054 45.100 0.366 0.000 0.784 358 G HN 0.517 nan 8.290 nan 0.000 0.538 359 F N 1.834 121.859 119.950 0.124 0.000 2.134 359 F HA -0.119 4.404 4.527 -0.006 0.000 0.299 359 F C 2.851 178.667 175.800 0.027 0.000 1.097 359 F CA 1.428 59.385 58.000 -0.071 0.000 1.264 359 F CB 0.150 38.992 39.000 -0.264 0.000 1.001 359 F HN 0.162 nan 8.300 nan 0.000 0.479 360 S N 0.918 116.591 115.700 -0.046 0.000 2.353 360 S HA -0.230 4.236 4.470 -0.006 0.000 0.222 360 S C 1.644 176.351 174.600 0.179 0.000 1.035 360 S CA 1.514 59.684 58.200 -0.050 0.000 1.025 360 S CB -0.883 62.284 63.200 -0.055 0.000 0.902 360 S HN 0.565 nan 8.310 nan 0.000 0.440 361 F N 1.944 121.905 119.950 0.017 0.000 2.065 361 F HA -0.108 4.416 4.527 -0.005 0.000 0.298 361 F C 1.439 177.229 175.800 -0.017 0.000 1.112 361 F CA 1.267 59.240 58.000 -0.045 0.000 1.212 361 F CB -0.763 38.138 39.000 -0.166 0.000 0.975 361 F HN 0.173 nan 8.300 nan 0.000 0.476 362 F N 0.356 120.249 119.950 -0.095 0.000 2.795 362 F HA 0.052 4.575 4.527 -0.006 0.000 0.303 362 F C 1.671 177.554 175.800 0.139 0.000 1.186 362 F CA 0.551 58.506 58.000 -0.075 0.000 1.415 362 F CB -0.453 38.640 39.000 0.154 0.000 1.106 362 F HN 0.131 nan 8.300 nan 0.000 0.558 363 S N -2.818 112.981 115.700 0.166 0.000 2.819 363 S HA 0.168 4.635 4.470 -0.006 0.000 0.249 363 S C 0.065 174.492 174.600 -0.288 0.000 1.030 363 S CA -0.276 57.937 58.200 0.022 0.000 1.052 363 S CB -0.399 62.724 63.200 -0.127 0.000 1.017 363 S HN 0.391 nan 8.310 nan 0.000 0.576 364 H N 1.505 120.560 119.070 -0.026 0.000 2.904 364 H HA 0.469 5.022 4.556 -0.005 0.000 0.242 364 H C 0.200 175.516 175.328 -0.020 0.000 1.193 364 H CA 0.100 56.139 56.048 -0.014 0.000 0.946 364 H CB 0.721 30.480 29.762 -0.004 0.000 2.135 364 H HN 0.473 nan 8.280 nan 0.000 0.652 365 S N -0.404 115.293 115.700 -0.004 0.000 2.794 365 S HA 0.320 4.786 4.470 -0.006 0.000 0.299 365 S C 0.879 175.404 174.600 -0.126 0.000 1.179 365 S CA -0.798 57.375 58.200 -0.046 0.000 0.838 365 S CB 0.792 63.943 63.200 -0.082 0.000 1.206 365 S HN 0.238 nan 8.310 nan 0.000 0.523 366 I N -2.067 118.341 120.570 -0.271 0.000 3.419 366 I HA 0.241 4.408 4.170 -0.006 0.000 0.286 366 I C 1.130 177.073 176.117 -0.290 0.000 1.268 366 I CA 0.377 61.477 61.300 -0.333 0.000 1.414 366 I CB -0.482 37.227 38.000 -0.484 0.000 1.074 366 I HN 0.607 nan 8.210 nan 0.000 0.457 367 Y N 2.597 122.840 120.300 -0.095 0.000 2.544 367 Y HA 0.446 4.993 4.550 -0.005 0.000 0.286 367 Y C 1.485 177.506 175.900 0.202 0.000 1.141 367 Y CA 0.561 58.681 58.100 0.033 0.000 1.299 367 Y CB 0.218 38.652 38.460 -0.044 0.000 1.030 367 Y HN 0.409 nan 8.280 nan 0.000 0.543 368 G N -2.092 106.901 108.800 0.322 0.000 2.345 368 G HA2 0.392 4.348 3.960 -0.006 0.000 0.285 368 G HA3 0.392 4.348 3.960 -0.006 0.000 0.285 368 G C 0.020 175.116 174.900 0.327 0.000 1.297 368 G CA -0.331 44.958 45.100 0.315 0.000 0.875 368 G HN 0.614 nan 8.290 nan 0.000 0.506 369 G N -1.114 107.790 108.800 0.175 0.000 2.536 369 G HA2 0.474 4.431 3.960 -0.006 0.000 0.280 369 G HA3 0.474 4.431 3.960 -0.006 0.000 0.280 369 G C 1.464 176.309 174.900 -0.090 0.000 1.152 369 G CA 1.690 46.846 45.100 0.093 0.000 0.970 369 G HN 3.098 nan 8.290 nan 0.000 0.549 370 G N -2.323 106.508 108.800 0.052 0.000 2.339 370 G HA2 0.635 4.592 3.960 -0.006 0.000 0.275 370 G HA3 0.635 4.592 3.960 -0.006 0.000 0.275 370 G C 0.397 175.390 174.900 0.156 0.000 1.323 370 G CA 0.735 45.810 45.100 -0.040 0.000 0.927 370 G HN 2.275 nan 8.290 nan 0.000 0.486 371 G N -0.371 108.504 108.800 0.124 0.000 2.616 371 G HA2 0.522 4.478 3.960 -0.006 0.000 0.268 371 G HA3 0.522 4.478 3.960 -0.006 0.000 0.268 371 G C -0.878 174.245 174.900 0.371 0.000 1.213 371 G CA -0.163 45.053 45.100 0.195 0.000 0.926 371 G HN 0.439 nan 8.290 nan 0.000 0.523 372 P HA -0.109 nan 4.420 nan 0.000 0.216 372 P C 1.933 179.460 177.300 0.378 0.000 1.150 372 P CA 1.760 65.173 63.100 0.521 0.000 0.843 372 P CB 0.095 32.007 31.700 0.352 0.000 0.787 373 G N -0.148 108.778 108.800 0.210 0.000 2.534 373 G HA2 -0.160 3.797 3.960 -0.006 0.000 0.217 373 G HA3 -0.160 3.797 3.960 -0.006 0.000 0.217 373 G C 1.141 176.049 174.900 0.013 0.000 1.128 373 G CA 0.520 45.681 45.100 0.102 0.000 0.784 373 G HN 0.369 nan 8.290 nan 0.000 0.542 374 I N -3.207 117.338 120.570 -0.042 0.000 3.793 374 I HA 0.450 4.617 4.170 -0.006 0.000 0.315 374 I C 0.391 176.307 176.117 -0.335 0.000 1.275 374 I CA -1.512 59.652 61.300 -0.227 0.000 1.214 374 I CB -0.474 37.337 38.000 -0.316 0.000 1.018 374 I HN -0.134 nan 8.210 nan 0.000 0.439 375 F N 2.768 122.631 119.950 -0.145 0.000 2.368 375 F HA 0.484 5.008 4.527 -0.005 0.000 0.308 375 F C 0.653 176.359 175.800 -0.158 0.000 1.198 375 F CA -0.024 57.828 58.000 -0.247 0.000 1.130 375 F CB 0.414 39.162 39.000 -0.420 0.000 1.300 375 F HN 0.333 nan 8.300 nan 0.000 0.537 376 N N -2.198 116.552 118.700 0.083 0.000 3.533 376 N HA 0.287 5.024 4.740 -0.006 0.000 0.229 376 N C -0.105 175.429 175.510 0.040 0.000 1.418 376 N CA -0.459 52.602 53.050 0.018 0.000 0.880 376 N CB 0.606 39.086 38.487 -0.012 0.000 1.415 376 N HN 0.528 nan 8.380 nan 0.000 0.491 377 G N -0.774 108.026 108.800 -0.000 0.000 2.598 377 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.215 377 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.215 377 G C 0.799 175.761 174.900 0.104 0.000 1.131 377 G CA 0.766 45.869 45.100 0.004 0.000 0.785 377 G HN 0.689 nan 8.290 nan 0.000 0.539 378 N N -0.509 118.268 118.700 0.128 0.000 2.353 378 N HA -0.041 4.695 4.740 -0.006 0.000 0.185 378 N C 0.590 176.139 175.510 0.064 0.000 1.098 378 N CA -0.348 52.813 53.050 0.186 0.000 0.872 378 N CB -0.170 38.390 38.487 0.121 0.000 0.970 378 N HN 0.233 nan 8.380 nan 0.000 0.467 379 H N 0.677 119.743 119.070 -0.007 0.000 2.928 379 H HA -0.039 4.514 4.556 -0.006 0.000 0.338 379 H C 1.363 176.673 175.328 -0.030 0.000 1.047 379 H CA 0.123 56.156 56.048 -0.024 0.000 1.435 379 H CB 0.783 30.571 29.762 0.044 0.000 1.428 379 H HN 0.119 nan 8.280 nan 0.000 0.590 380 I N 5.438 125.997 120.570 -0.018 0.000 2.315 380 I HA -0.269 3.898 4.170 -0.006 0.000 0.251 380 I C 2.023 178.290 176.117 0.249 0.000 1.125 380 I CA 1.175 62.495 61.300 0.034 0.000 1.392 380 I CB -0.245 37.722 38.000 -0.056 0.000 1.065 380 I HN 0.489 nan 8.210 nan 0.000 0.424 381 V N 0.022 120.194 119.914 0.429 0.000 2.548 381 V HA -0.140 3.976 4.120 -0.006 0.000 0.249 381 V C 1.704 178.017 176.094 0.365 0.000 1.055 381 V CA 1.974 64.508 62.300 0.389 0.000 1.065 381 V CB -1.194 30.823 31.823 0.323 0.000 0.681 381 V HN 0.696 nan 8.190 nan 0.000 0.462 382 T N -1.760 112.918 114.554 0.207 0.000 3.331 382 T HA 0.200 4.547 4.350 -0.006 0.000 0.282 382 T C 1.152 175.851 174.700 -0.003 0.000 1.010 382 T CA -0.339 61.792 62.100 0.051 0.000 0.928 382 T CB -0.082 68.672 68.868 -0.190 0.000 1.154 382 T HN 0.618 nan 8.240 nan 0.000 0.516 383 R N -0.242 120.161 120.500 -0.162 0.000 2.290 383 R HA 0.222 4.558 4.340 -0.006 0.000 0.197 383 R C 1.391 177.580 176.300 -0.184 0.000 0.913 383 R CA -0.067 55.949 56.100 -0.140 0.000 1.040 383 R CB -0.509 29.748 30.300 -0.070 0.000 0.992 383 R HN 0.395 nan 8.270 nan 0.000 0.500 384 H N 1.074 120.205 119.070 0.101 0.000 2.333 384 H HA 0.013 4.566 4.556 -0.005 0.000 0.302 384 H C 0.783 176.163 175.328 0.088 0.000 1.075 384 H CA 1.240 57.344 56.048 0.093 0.000 1.348 384 H CB -0.242 29.569 29.762 0.082 0.000 1.393 384 H HN 0.176 nan 8.280 nan 0.000 0.509 385 S N 1.583 117.398 115.700 0.192 0.000 2.564 385 S HA 0.029 4.496 4.470 -0.006 0.000 0.278 385 S C 0.516 175.211 174.600 0.158 0.000 1.333 385 S CA -0.628 57.675 58.200 0.172 0.000 1.048 385 S CB 0.550 63.849 63.200 0.165 0.000 0.900 385 S HN 0.099 nan 8.310 nan 0.000 0.505 386 K N 3.490 124.041 120.400 0.252 0.000 2.518 386 K HA 0.284 4.601 4.320 -0.006 0.000 0.244 386 K C 1.081 177.767 176.600 0.143 0.000 1.232 386 K CA 0.466 56.882 56.287 0.214 0.000 1.189 386 K CB -0.293 32.379 32.500 0.287 0.000 1.737 386 K HN 1.038 nan 8.250 nan 0.000 0.333 387 G N 0.502 109.283 108.800 -0.032 0.000 2.179 387 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.220 387 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.220 387 G C 0.449 175.130 174.900 -0.366 0.000 0.990 387 G CA -0.459 44.492 45.100 -0.248 0.000 0.646 387 G HN 0.431 nan 8.290 nan 0.000 0.517 388 F N 0.875 120.800 119.950 -0.042 0.000 2.727 388 F HA 0.610 5.134 4.527 -0.004 0.000 0.302 388 F C 2.170 177.926 175.800 -0.074 0.000 1.097 388 F CA 1.011 58.969 58.000 -0.070 0.000 1.330 388 F CB 0.543 39.484 39.000 -0.099 0.000 1.084 388 F HN 0.345 nan 8.300 nan 0.000 0.578 389 A N -0.196 122.660 122.820 0.059 0.000 1.993 389 A HA 0.168 4.484 4.320 -0.006 0.000 0.202 389 A C 1.980 179.526 177.584 -0.064 0.000 1.461 389 A CA 0.170 52.210 52.037 0.005 0.000 0.824 389 A CB -0.348 18.658 19.000 0.009 0.000 1.024 389 A HN 0.069 nan 8.150 nan 0.000 0.507 390 I N 0.907 121.419 120.570 -0.097 0.000 2.264 390 I HA -0.149 4.017 4.170 -0.006 0.000 0.248 390 I C -0.775 175.291 176.117 -0.085 0.000 1.111 390 I CA 1.650 62.877 61.300 -0.121 0.000 1.382 390 I CB -1.978 35.955 38.000 -0.112 0.000 1.060 390 I HN 0.163 nan 8.210 nan 0.000 0.418 391 P HA -0.054 nan 4.420 nan 0.000 0.218 391 P C 1.953 179.230 177.300 -0.038 0.000 1.149 391 P CA 1.167 64.233 63.100 -0.056 0.000 0.817 391 P CB -0.080 31.579 31.700 -0.068 0.000 0.785 392 C N -1.542 117.736 119.300 -0.037 0.000 2.435 392 C HA -0.046 4.411 4.460 -0.006 0.000 0.279 392 C C 2.694 177.690 174.990 0.011 0.000 1.321 392 C CA 0.555 59.562 59.018 -0.019 0.000 1.752 392 C CB -1.476 26.251 27.740 -0.020 0.000 1.959 392 C HN 0.118 nan 8.230 nan 0.000 0.500 393 V N 1.537 121.450 119.914 -0.001 0.000 2.427 393 V HA -0.160 3.957 4.120 -0.006 0.000 0.248 393 V C 2.722 178.837 176.094 0.034 0.000 1.051 393 V CA 2.084 64.404 62.300 0.033 0.000 1.048 393 V CB -1.255 30.524 31.823 -0.074 0.000 0.666 393 V HN 0.578 nan 8.190 nan 0.000 0.456 394 A N 0.237 123.059 122.820 0.004 0.000 1.902 394 A HA -0.079 4.238 4.320 -0.006 0.000 0.217 394 A C 2.449 180.045 177.584 0.019 0.000 1.181 394 A CA 2.001 54.044 52.037 0.010 0.000 0.623 394 A CB -0.775 18.222 19.000 -0.006 0.000 0.818 394 A HN 0.545 nan 8.150 nan 0.000 0.443 395 A N 0.009 122.836 122.820 0.011 0.000 1.877 395 A HA 0.118 4.435 4.320 -0.006 0.000 0.216 395 A C 2.545 180.142 177.584 0.022 0.000 1.186 395 A CA 2.325 54.369 52.037 0.011 0.000 0.620 395 A CB -1.166 17.832 19.000 -0.003 0.000 0.822 395 A HN 1.096 nan 8.150 nan 0.000 0.443 396 A N -0.885 121.956 122.820 0.034 0.000 1.883 396 A HA -0.173 4.143 4.320 -0.006 0.000 0.217 396 A C 2.197 179.813 177.584 0.053 0.000 1.186 396 A CA 2.150 54.216 52.037 0.049 0.000 0.624 396 A CB -0.528 18.518 19.000 0.077 0.000 0.822 396 A HN 0.437 nan 8.150 nan 0.000 0.444 397 M N -0.460 119.178 119.600 0.062 0.000 2.159 397 M HA -0.126 4.350 4.480 -0.006 0.000 0.263 397 M C 2.479 178.806 176.300 0.045 0.000 1.063 397 M CA 1.525 56.861 55.300 0.060 0.000 1.110 397 M CB -1.512 31.128 32.600 0.067 0.000 1.374 397 M HN 0.509 nan 8.290 nan 0.000 0.411 398 A N -0.100 122.742 122.820 0.037 0.000 1.972 398 A HA -0.103 4.213 4.320 -0.006 0.000 0.219 398 A C 2.168 179.768 177.584 0.027 0.000 1.169 398 A CA 1.191 53.247 52.037 0.032 0.000 0.635 398 A CB -0.802 18.215 19.000 0.028 0.000 0.810 398 A HN 0.486 nan 8.150 nan 0.000 0.446 399 L N -0.006 121.231 121.223 0.024 0.000 2.599 399 L HA 0.036 4.373 4.340 -0.006 0.000 0.230 399 L C 0.625 177.507 176.870 0.021 0.000 1.141 399 L CA -0.086 54.765 54.840 0.018 0.000 0.877 399 L CB -0.071 41.996 42.059 0.012 0.000 1.009 399 L HN 0.376 nan 8.230 nan 0.000 0.447 400 D N 0.497 120.914 120.400 0.028 0.000 2.351 400 D HA 0.098 4.735 4.640 -0.006 0.000 0.251 400 D C 0.591 176.904 176.300 0.021 0.000 1.137 400 D CA 0.166 54.183 54.000 0.028 0.000 0.879 400 D CB 2.012 42.834 40.800 0.037 0.000 1.181 400 D HN 0.121 nan 8.370 nan 0.000 0.448 401 A N 2.593 125.423 122.820 0.017 0.000 2.275 401 A HA 0.395 4.712 4.320 -0.006 0.000 0.212 401 A C 1.148 178.738 177.584 0.009 0.000 1.201 401 A CA 0.544 52.588 52.037 0.012 0.000 0.843 401 A CB 0.279 19.285 19.000 0.009 0.000 0.873 401 A HN 0.761 nan 8.150 nan 0.000 0.492 402 G N -0.841 107.965 108.800 0.010 0.000 2.325 402 G HA2 -0.037 3.920 3.960 -0.006 0.000 0.214 402 G HA3 -0.037 3.920 3.960 -0.006 0.000 0.214 402 G C 0.433 175.333 174.900 -0.000 0.000 1.087 402 G CA 0.547 45.649 45.100 0.004 0.000 0.811 402 G HN 0.895 nan 8.290 nan 0.000 0.486 403 T N -2.931 111.627 114.554 0.006 0.000 3.086 403 T HA 0.341 4.688 4.350 -0.006 0.000 0.250 403 T C 0.599 175.302 174.700 0.004 0.000 1.074 403 T CA 0.253 62.356 62.100 0.005 0.000 0.988 403 T CB 0.519 69.394 68.868 0.013 0.000 0.988 403 T HN 0.214 nan 8.240 nan 0.000 0.530 404 Q N 0.647 120.450 119.800 0.005 0.000 2.256 404 Q HA 0.442 4.779 4.340 -0.006 0.000 0.257 404 Q C 0.645 176.623 176.000 -0.037 0.000 0.936 404 Q CA -0.627 55.184 55.803 0.014 0.000 0.903 404 Q CB 1.909 30.675 28.738 0.047 0.000 1.263 404 Q HN 0.188 nan 8.270 nan 0.000 0.440 405 M N 0.799 120.352 119.600 -0.078 0.000 2.193 405 M HA 0.054 4.530 4.480 -0.006 0.000 0.265 405 M C 0.448 176.478 176.300 -0.450 0.000 1.071 405 M CA 1.115 56.240 55.300 -0.292 0.000 1.140 405 M CB -0.164 32.201 32.600 -0.392 0.000 1.369 405 M HN 0.437 nan 8.290 nan 0.000 0.423 406 F N 1.600 121.548 119.950 -0.003 0.000 2.509 406 F HA 0.175 4.699 4.527 -0.006 0.000 0.344 406 F C 1.100 176.900 175.800 -0.000 0.000 1.197 406 F CA -0.771 57.225 58.000 -0.007 0.000 1.294 406 F CB -0.235 38.752 39.000 -0.020 0.000 1.643 406 F HN -0.005 nan 8.300 nan 0.000 0.596 407 S N 0.462 116.205 115.700 0.073 0.000 2.681 407 S HA 0.412 4.879 4.470 -0.006 0.000 0.270 407 S C -1.880 172.762 174.600 0.070 0.000 1.209 407 S CA -1.327 56.908 58.200 0.058 0.000 0.988 407 S CB 1.514 64.723 63.200 0.016 0.000 1.006 407 S HN 0.086 nan 8.310 nan 0.000 0.558 408 P HA -0.037 nan 4.420 nan 0.000 0.218 408 P C 0.900 178.240 177.300 0.067 0.000 1.149 408 P CA 1.157 64.301 63.100 0.074 0.000 0.817 408 P CB -0.059 31.680 31.700 0.066 0.000 0.785 409 E N -0.229 119.998 120.200 0.044 0.000 2.110 409 E HA -0.130 4.217 4.350 -0.006 0.000 0.193 409 E C 2.096 178.715 176.600 0.032 0.000 0.988 409 E CA 1.613 58.032 56.400 0.032 0.000 0.804 409 E CB -1.146 28.563 29.700 0.015 0.000 0.745 409 E HN 0.192 nan 8.360 nan 0.000 0.458 410 A N 0.228 123.066 122.820 0.030 0.000 1.898 410 A HA -0.075 4.241 4.320 -0.006 0.000 0.214 410 A C 2.291 179.928 177.584 0.088 0.000 1.183 410 A CA 1.769 53.826 52.037 0.034 0.000 0.622 410 A CB -0.569 18.423 19.000 -0.013 0.000 0.824 410 A HN 0.368 nan 8.150 nan 0.000 0.444 411 T N -5.003 109.618 114.554 0.111 0.000 3.022 411 T HA 0.231 4.578 4.350 -0.006 0.000 0.250 411 T C 0.748 175.541 174.700 0.155 0.000 1.060 411 T CA 0.927 63.102 62.100 0.125 0.000 1.013 411 T CB 0.251 69.177 68.868 0.095 0.000 0.982 411 T HN 0.150 nan 8.240 nan 0.000 0.508 412 S N 0.088 115.869 115.700 0.136 0.000 3.073 412 S HA 0.411 4.878 4.470 -0.006 0.000 0.252 412 S C 1.661 176.298 174.600 0.062 0.000 0.953 412 S CA -0.268 58.021 58.200 0.148 0.000 1.105 412 S CB 0.468 63.822 63.200 0.256 0.000 1.070 412 S HN 0.557 nan 8.310 nan 0.000 0.574 413 G N 1.898 110.731 108.800 0.055 0.000 2.402 413 G HA2 -0.137 3.820 3.960 -0.006 0.000 0.216 413 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.216 413 G C 1.307 176.229 174.900 0.037 0.000 1.162 413 G CA 0.715 45.840 45.100 0.042 0.000 0.777 413 G HN 0.440 nan 8.290 nan 0.000 0.539 414 L N 0.826 122.067 121.223 0.029 0.000 2.046 414 L HA 0.024 4.361 4.340 -0.006 0.000 0.208 414 L C 2.581 179.491 176.870 0.066 0.000 1.077 414 L CA 1.159 56.021 54.840 0.036 0.000 0.747 414 L CB -0.453 41.621 42.059 0.026 0.000 0.896 414 L HN 0.075 nan 8.230 nan 0.000 0.432 415 I N 0.039 120.608 120.570 -0.001 0.000 2.127 415 I HA -0.328 3.839 4.170 -0.006 0.000 0.241 415 I C 2.514 178.696 176.117 0.109 0.000 1.075 415 I CA 1.521 62.803 61.300 -0.031 0.000 1.334 415 I CB -1.362 36.372 38.000 -0.444 0.000 1.040 415 I HN 0.420 nan 8.210 nan 0.000 0.405 416 K N 0.913 121.348 120.400 0.057 0.000 2.020 416 K HA -0.268 4.049 4.320 -0.006 0.000 0.212 416 K C 2.162 178.821 176.600 0.098 0.000 1.050 416 K CA 2.155 58.492 56.287 0.083 0.000 0.929 416 K CB -0.193 32.343 32.500 0.060 0.000 0.714 416 K HN 0.335 nan 8.250 nan 0.000 0.443 417 E N -0.290 119.958 120.200 0.079 0.000 2.106 417 E HA -0.147 4.199 4.350 -0.006 0.000 0.192 417 E C 1.736 178.375 176.600 0.065 0.000 0.984 417 E CA 1.218 57.654 56.400 0.060 0.000 0.806 417 E CB 0.254 29.979 29.700 0.040 0.000 0.750 417 E HN 0.200 nan 8.360 nan 0.000 0.458 418 V N -0.265 119.710 119.914 0.103 0.000 2.436 418 V HA -0.085 4.031 4.120 -0.006 0.000 0.240 418 V C 1.749 177.862 176.094 0.032 0.000 1.040 418 V CA 1.074 63.398 62.300 0.041 0.000 1.052 418 V CB -0.401 31.431 31.823 0.015 0.000 0.707 418 V HN 0.242 nan 8.190 nan 0.000 0.469 419 F N 1.410 121.394 119.950 0.058 0.000 2.259 419 F HA -0.102 4.422 4.527 -0.005 0.000 0.298 419 F C 2.714 178.624 175.800 0.183 0.000 1.088 419 F CA 1.372 59.469 58.000 0.162 0.000 1.358 419 F CB -0.646 38.405 39.000 0.086 0.000 1.040 419 F HN 0.255 nan 8.300 nan 0.000 0.505 420 S N -0.714 115.138 115.700 0.253 0.000 2.474 420 S HA -0.160 4.307 4.470 -0.006 0.000 0.235 420 S C 1.796 176.449 174.600 0.088 0.000 0.997 420 S CA 0.539 58.838 58.200 0.165 0.000 0.949 420 S CB -0.355 62.915 63.200 0.117 0.000 0.766 420 S HN 0.302 nan 8.310 nan 0.000 0.517 421 Q N 1.073 120.898 119.800 0.042 0.000 2.226 421 Q HA 0.120 4.457 4.340 -0.006 0.000 0.204 421 Q C 0.527 176.477 176.000 -0.084 0.000 0.975 421 Q CA 0.585 56.374 55.803 -0.023 0.000 0.866 421 Q CB -0.742 27.963 28.738 -0.055 0.000 0.915 421 Q HN 0.515 nan 8.270 nan 0.000 0.440 422 V N 3.195 123.029 119.914 -0.133 0.000 2.408 422 V HA -0.010 4.107 4.120 -0.006 0.000 0.267 422 V C 0.881 176.800 176.094 -0.292 0.000 1.047 422 V CA -0.182 61.901 62.300 -0.361 0.000 0.937 422 V CB 1.133 32.445 31.823 -0.851 0.000 0.999 422 V HN 0.123 nan 8.190 nan 0.000 0.472 423 D N 3.706 123.949 120.400 -0.262 0.000 2.123 423 D HA -0.173 4.464 4.640 -0.006 0.000 0.196 423 D C 1.819 178.035 176.300 -0.140 0.000 0.992 423 D CA 1.469 55.391 54.000 -0.130 0.000 0.833 423 D CB 0.190 40.913 40.800 -0.129 0.000 0.954 423 D HN 0.765 nan 8.370 nan 0.000 0.455 424 E N -0.102 119.837 120.200 -0.435 0.000 2.208 424 E HA -0.083 4.263 4.350 -0.006 0.000 0.193 424 E C 1.761 178.419 176.600 0.098 0.000 0.988 424 E CA 0.488 56.719 56.400 -0.282 0.000 0.828 424 E CB -0.277 29.188 29.700 -0.391 0.000 0.763 424 E HN 0.280 nan 8.360 nan 0.000 0.478 425 F N 0.495 120.444 119.950 -0.002 0.000 2.234 425 F HA 0.141 4.664 4.527 -0.005 0.000 0.296 425 F C 2.282 178.125 175.800 0.071 0.000 1.089 425 F CA 0.636 58.665 58.000 0.050 0.000 1.343 425 F CB -0.642 38.413 39.000 0.092 0.000 1.040 425 F HN -0.035 nan 8.300 nan 0.000 0.498 426 R N 0.619 121.267 120.500 0.246 0.000 2.119 426 R HA -0.039 4.298 4.340 -0.006 0.000 0.222 426 R C 0.053 176.448 176.300 0.158 0.000 1.088 426 R CA 1.227 57.433 56.100 0.176 0.000 0.984 426 R CB 0.000 30.378 30.300 0.130 0.000 0.884 426 R HN 0.239 nan 8.270 nan 0.000 0.447 427 E N -0.118 120.203 120.200 0.201 0.000 4.052 427 E HA 0.140 4.487 4.350 -0.006 0.000 0.219 427 E C -2.146 174.597 176.600 0.238 0.000 1.166 427 E CA -1.486 55.025 56.400 0.184 0.000 1.338 427 E CB 1.718 31.514 29.700 0.160 0.000 1.212 427 E HN 0.295 nan 8.360 nan 0.000 0.432 428 P HA -0.169 nan 4.420 nan 0.000 0.218 428 P C 1.466 178.838 177.300 0.120 0.000 1.149 428 P CA 0.553 63.772 63.100 0.199 0.000 0.817 428 P CB 0.471 32.257 31.700 0.142 0.000 0.785 429 L N 0.560 121.821 121.223 0.064 0.000 2.083 429 L HA -0.121 4.216 4.340 -0.006 0.000 0.209 429 L C 2.675 179.524 176.870 -0.035 0.000 1.083 429 L CA 1.955 56.806 54.840 0.017 0.000 0.752 429 L CB -1.121 40.945 42.059 0.012 0.000 0.899 429 L HN -0.163 nan 8.230 nan 0.000 0.433 430 K N -1.442 118.896 120.400 -0.102 0.000 1.991 430 K HA -0.248 4.069 4.320 -0.006 0.000 0.212 430 K C 2.161 178.567 176.600 -0.323 0.000 1.049 430 K CA 2.301 58.417 56.287 -0.284 0.000 0.932 430 K CB -0.482 31.716 32.500 -0.503 0.000 0.717 430 K HN 0.377 nan 8.250 nan 0.000 0.441 431 Y N 0.256 120.551 120.300 -0.008 0.000 2.263 431 Y HA -0.148 4.399 4.550 -0.006 0.000 0.292 431 Y C 2.278 178.169 175.900 -0.014 0.000 1.130 431 Y CA 0.759 58.851 58.100 -0.014 0.000 1.179 431 Y CB -0.104 38.348 38.460 -0.014 0.000 0.998 431 Y HN -0.123 nan 8.280 nan 0.000 0.532 432 V N -1.092 118.891 119.914 0.116 0.000 2.427 432 V HA -0.235 3.882 4.120 -0.006 0.000 0.248 432 V C 2.133 178.236 176.094 0.015 0.000 1.051 432 V CA 1.413 63.748 62.300 0.059 0.000 1.048 432 V CB -0.667 31.184 31.823 0.046 0.000 0.666 432 V HN 0.227 nan 8.190 nan 0.000 0.456 433 V N -0.154 119.752 119.914 -0.013 0.000 2.307 433 V HA -0.245 3.872 4.120 -0.006 0.000 0.245 433 V C 2.419 178.487 176.094 -0.043 0.000 1.045 433 V CA 2.028 64.304 62.300 -0.039 0.000 1.024 433 V CB -0.603 31.183 31.823 -0.061 0.000 0.651 433 V HN 0.597 nan 8.190 nan 0.000 0.449 434 E N 0.273 120.441 120.200 -0.054 0.000 2.097 434 E HA -0.259 4.088 4.350 -0.006 0.000 0.196 434 E C 2.278 178.873 176.600 -0.009 0.000 1.000 434 E CA 1.495 57.869 56.400 -0.043 0.000 0.804 434 E CB -0.335 29.331 29.700 -0.056 0.000 0.740 434 E HN 0.612 nan 8.360 nan 0.000 0.454 435 A N 1.290 124.120 122.820 0.017 0.000 1.898 435 A HA -0.040 4.276 4.320 -0.006 0.000 0.216 435 A C 2.381 179.966 177.584 0.002 0.000 1.181 435 A CA 1.475 53.523 52.037 0.019 0.000 0.620 435 A CB -0.556 18.464 19.000 0.033 0.000 0.819 435 A HN 0.291 nan 8.150 nan 0.000 0.442 436 A N 0.069 122.886 122.820 -0.004 0.000 1.908 436 A HA 0.115 4.432 4.320 -0.006 0.000 0.218 436 A C 2.515 180.090 177.584 -0.014 0.000 1.181 436 A CA 2.226 54.258 52.037 -0.009 0.000 0.627 436 A CB -1.066 17.927 19.000 -0.013 0.000 0.818 436 A HN 1.045 nan 8.150 nan 0.000 0.445 437 A N -0.400 122.405 122.820 -0.024 0.000 1.877 437 A HA -0.192 4.125 4.320 -0.006 0.000 0.216 437 A C 1.978 179.550 177.584 -0.020 0.000 1.186 437 A CA 2.098 54.117 52.037 -0.030 0.000 0.620 437 A CB -0.603 18.370 19.000 -0.045 0.000 0.822 437 A HN 0.587 nan 8.150 nan 0.000 0.443 438 E N 0.112 120.303 120.200 -0.015 0.000 2.118 438 E HA -0.159 4.188 4.350 -0.006 0.000 0.195 438 E C 1.574 178.170 176.600 -0.007 0.000 0.992 438 E CA 1.574 57.968 56.400 -0.010 0.000 0.804 438 E CB -0.289 29.409 29.700 -0.004 0.000 0.741 438 E HN 0.787 nan 8.360 nan 0.000 0.458 439 I N -1.831 118.736 120.570 -0.006 0.000 3.904 439 I HA 0.151 4.318 4.170 -0.006 0.000 0.333 439 I C 1.295 177.410 176.117 -0.003 0.000 1.361 439 I CA -0.144 61.153 61.300 -0.004 0.000 1.116 439 I CB 0.052 38.050 38.000 -0.004 0.000 1.028 439 I HN -0.045 nan 8.210 nan 0.000 0.398 440 K N 0.862 121.260 120.400 -0.004 0.000 2.283 440 K HA -0.066 4.251 4.320 -0.006 0.000 0.202 440 K C 0.684 177.286 176.600 0.003 0.000 1.048 440 K CA 1.653 57.940 56.287 0.000 0.000 0.948 440 K CB -0.569 31.929 32.500 -0.004 0.000 0.742 440 K HN 0.408 nan 8.250 nan 0.000 0.458 441 N N 0.785 119.485 118.700 -0.000 0.000 2.270 441 N HA 0.034 4.771 4.740 -0.006 0.000 0.198 441 N C 0.160 175.670 175.510 0.000 0.000 1.117 441 N CA -0.043 53.008 53.050 0.001 0.000 0.845 441 N CB 0.643 39.130 38.487 -0.001 0.000 0.980 441 N HN 0.318 nan 8.380 nan 0.000 0.486 442 E N -0.081 120.119 120.200 -0.000 0.000 2.474 442 E HA 0.105 4.451 4.350 -0.006 0.000 0.195 442 E C 0.091 176.690 176.600 -0.001 0.000 1.039 442 E CA 0.124 56.523 56.400 -0.002 0.000 0.881 442 E CB 0.738 30.436 29.700 -0.003 0.000 0.970 442 E HN 0.228 nan 8.360 nan 0.000 0.486 443 I N 0.000 120.572 120.570 0.003 0.000 2.984 443 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 443 I CA 0.000 61.303 61.300 0.005 0.000 1.566 443 I CB 0.000 38.009 38.000 0.015 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494