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_E 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 0.000 177.519 177.584 -0.109 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 3 K N -0.653 119.611 120.400 -0.225 0.000 2.128 3 K HA 0.298 4.618 4.320 -0.000 0.000 0.202 3 K C -0.435 175.830 176.600 -0.560 0.000 1.050 3 K CA 0.905 56.897 56.287 -0.492 0.000 0.966 3 K CB 0.088 32.103 32.500 -0.808 0.000 0.759 3 K HN 0.406 nan 8.250 nan 0.000 0.454 4 F N 0.705 120.690 119.950 0.058 0.000 2.495 4 F HA 0.241 4.768 4.527 -0.000 0.000 0.327 4 F C 0.786 176.621 175.800 0.059 0.000 1.103 4 F CA -0.926 57.112 58.000 0.064 0.000 0.949 4 F CB 1.852 40.902 39.000 0.083 0.000 1.142 4 F HN -0.063 nan 8.300 nan 0.000 0.457 5 E N 0.286 120.623 120.200 0.229 0.000 2.418 5 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 5 E C -0.577 176.115 176.600 0.153 0.000 1.026 5 E CA 0.378 56.868 56.400 0.149 0.000 0.862 5 E CB -0.119 29.649 29.700 0.114 0.000 0.799 5 E HN 0.644 nan 8.360 nan 0.000 0.518 6 D N 1.324 121.838 120.400 0.189 0.000 2.414 6 D HA 0.115 4.754 4.640 -0.000 0.000 0.242 6 D C -0.234 176.153 176.300 0.145 0.000 1.129 6 D CA 0.605 54.702 54.000 0.161 0.000 0.885 6 D CB 0.730 41.629 40.800 0.165 0.000 1.198 6 D HN -0.152 nan 8.370 nan 0.000 0.437 7 K N 0.489 120.967 120.400 0.130 0.000 2.375 7 K HA 0.665 4.984 4.320 -0.000 0.000 0.249 7 K C -1.137 175.528 176.600 0.108 0.000 0.942 7 K CA -1.091 55.258 56.287 0.103 0.000 0.806 7 K CB 2.285 34.833 32.500 0.080 0.000 1.227 7 K HN 0.312 nan 8.250 nan 0.000 0.430 8 V N -1.795 118.157 119.914 0.064 0.000 2.914 8 V HA 0.542 4.662 4.120 -0.000 0.000 0.314 8 V C -1.042 175.063 176.094 0.018 0.000 1.084 8 V CA -1.000 61.317 62.300 0.028 0.000 0.963 8 V CB 1.999 33.762 31.823 -0.099 0.000 1.025 8 V HN 0.580 nan 8.190 nan 0.000 0.432 9 D N 3.126 123.557 120.400 0.051 0.000 2.210 9 D HA 0.605 5.245 4.640 -0.000 0.000 0.249 9 D C -0.446 175.895 176.300 0.068 0.000 1.078 9 D CA 0.110 54.140 54.000 0.050 0.000 0.875 9 D CB 2.043 42.927 40.800 0.139 0.000 1.175 9 D HN 0.560 nan 8.370 nan 0.000 0.440 10 L N 2.293 123.470 121.223 -0.075 0.000 2.317 10 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 10 L C -0.720 176.036 176.870 -0.190 0.000 1.024 10 L CA -0.844 53.969 54.840 -0.046 0.000 0.810 10 L CB 0.817 42.834 42.059 -0.070 0.000 1.240 10 L HN 0.283 nan 8.230 nan 0.000 0.427 11 Y N -0.015 120.221 120.300 -0.106 0.000 2.598 11 Y HA 0.334 4.884 4.550 -0.000 0.000 0.340 11 Y C 0.080 175.908 175.900 -0.120 0.000 1.038 11 Y CA -1.007 57.016 58.100 -0.129 0.000 1.100 11 Y CB 1.539 39.900 38.460 -0.165 0.000 1.281 11 Y HN 0.629 nan 8.280 nan 0.000 0.488 12 D N -1.246 119.155 120.400 0.001 0.000 2.539 12 D HA 0.097 4.737 4.640 -0.000 0.000 0.276 12 D C 0.119 176.412 176.300 -0.012 0.000 1.206 12 D CA -0.515 53.469 54.000 -0.027 0.000 1.081 12 D CB 0.319 41.083 40.800 -0.059 0.000 1.142 12 D HN 0.562 nan 8.370 nan 0.000 0.595 13 D N -1.686 118.722 120.400 0.013 0.000 2.319 13 D HA -0.023 4.617 4.640 -0.000 0.000 0.230 13 D C 0.576 176.953 176.300 0.128 0.000 1.094 13 D CA -0.071 53.979 54.000 0.082 0.000 0.856 13 D CB 0.004 40.852 40.800 0.080 0.000 0.915 13 D HN 0.143 nan 8.370 nan 0.000 0.517 14 R N -0.419 120.088 120.500 0.012 0.000 2.508 14 R HA 0.349 4.689 4.340 -0.000 0.000 0.300 14 R C 1.223 177.292 176.300 -0.385 0.000 0.970 14 R CA 0.323 56.431 56.100 0.014 0.000 1.102 14 R CB 0.360 30.670 30.300 0.016 0.000 1.246 14 R HN 0.271 nan 8.270 nan 0.000 0.539 15 G N 1.684 110.056 108.800 -0.713 0.000 2.132 15 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 15 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 15 G C -0.261 174.456 174.900 -0.305 0.000 0.989 15 G CA -0.338 44.047 45.100 -1.191 0.000 0.676 15 G HN 0.238 nan 8.290 nan 0.000 0.522 16 N N 0.764 119.389 118.700 -0.126 0.000 2.434 16 N HA 0.333 5.073 4.740 -0.000 0.000 0.272 16 N C 0.464 175.884 175.510 -0.150 0.000 1.040 16 N CA -0.581 52.433 53.050 -0.060 0.000 0.956 16 N CB 1.664 40.096 38.487 -0.090 0.000 1.108 16 N HN 0.233 nan 8.380 nan 0.000 0.481 17 L N 3.497 124.515 121.223 -0.341 0.000 2.584 17 L HA -0.035 4.305 4.340 -0.000 0.000 0.272 17 L C 0.685 177.283 176.870 -0.453 0.000 1.195 17 L CA 0.541 54.874 54.840 -0.845 0.000 0.920 17 L CB 0.575 42.263 42.059 -0.619 0.000 1.173 17 L HN 0.321 nan 8.230 nan 0.000 0.489 18 V N 4.257 123.911 119.914 -0.434 0.000 2.788 18 V HA 0.155 4.275 4.120 -0.000 0.000 0.241 18 V C 0.393 176.363 176.094 -0.206 0.000 1.083 18 V CA 0.477 62.631 62.300 -0.244 0.000 1.103 18 V CB 0.191 31.906 31.823 -0.180 0.000 0.800 18 V HN 0.848 nan 8.190 nan 0.000 0.476 19 E N -0.126 119.938 120.200 -0.226 0.000 2.307 19 E HA 0.305 4.655 4.350 -0.000 0.000 0.280 19 E C -0.778 175.733 176.600 -0.148 0.000 0.900 19 E CA -0.294 56.015 56.400 -0.152 0.000 0.790 19 E CB 1.581 31.219 29.700 -0.103 0.000 1.261 19 E HN 0.329 nan 8.360 nan 0.000 0.405 20 E N 2.387 122.519 120.200 -0.113 0.000 2.349 20 E HA 0.130 4.480 4.350 -0.000 0.000 0.262 20 E C -0.464 176.116 176.600 -0.033 0.000 1.088 20 E CA -0.177 56.179 56.400 -0.074 0.000 0.899 20 E CB 0.591 30.259 29.700 -0.053 0.000 1.044 20 E HN 0.544 nan 8.360 nan 0.000 0.420 21 Q N -0.412 119.387 119.800 -0.002 0.000 2.463 21 Q HA -0.156 4.183 4.340 -0.000 0.000 0.299 21 Q C -1.195 174.814 176.000 0.014 0.000 1.353 21 Q CA 0.399 56.213 55.803 0.017 0.000 0.828 21 Q CB -1.798 26.949 28.738 0.015 0.000 1.157 21 Q HN 0.248 nan 8.270 nan 0.000 0.436 22 V N 1.456 121.376 119.914 0.011 0.000 2.407 22 V HA 0.266 4.386 4.120 -0.000 0.000 0.278 22 V C -1.781 174.334 176.094 0.034 0.000 1.037 22 V CA -1.416 60.890 62.300 0.011 0.000 0.900 22 V CB 1.452 33.271 31.823 -0.008 0.000 0.983 22 V HN 0.106 nan 8.190 nan 0.000 0.459 23 P HA 0.023 nan 4.420 nan 0.000 0.265 23 P C 0.676 178.028 177.300 0.086 0.000 1.193 23 P CA -0.162 62.981 63.100 0.071 0.000 0.765 23 P CB 0.657 32.395 31.700 0.062 0.000 0.823 24 L N 4.630 125.928 121.223 0.126 0.000 2.043 24 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 24 L C 1.680 178.634 176.870 0.141 0.000 1.075 24 L CA 2.053 56.974 54.840 0.134 0.000 0.752 24 L CB -1.141 41.021 42.059 0.171 0.000 0.891 24 L HN 0.376 nan 8.230 nan 0.000 0.432 25 E N -0.565 119.743 120.200 0.181 0.000 2.338 25 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 25 E C 2.066 178.712 176.600 0.076 0.000 1.007 25 E CA 0.671 57.167 56.400 0.161 0.000 0.849 25 E CB -0.261 29.543 29.700 0.174 0.000 0.774 25 E HN 0.656 nan 8.360 nan 0.000 0.506 26 A N 0.695 123.548 122.820 0.056 0.000 2.172 26 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 26 A C 1.870 179.461 177.584 0.012 0.000 1.154 26 A CA 0.741 52.793 52.037 0.025 0.000 0.701 26 A CB -0.240 18.772 19.000 0.019 0.000 0.789 26 A HN 0.186 nan 8.150 nan 0.000 0.465 27 L N -0.472 120.764 121.223 0.021 0.000 2.592 27 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 27 L C 1.173 178.037 176.870 -0.010 0.000 1.127 27 L CA -0.137 54.707 54.840 0.006 0.000 0.884 27 L CB 0.013 42.079 42.059 0.012 0.000 1.065 27 L HN 0.320 nan 8.230 nan 0.000 0.457 28 S N 0.588 116.278 115.700 -0.017 0.000 2.533 28 S HA 0.116 4.586 4.470 -0.000 0.000 0.282 28 S C -1.322 173.147 174.600 -0.219 0.000 1.304 28 S CA -1.179 56.955 58.200 -0.110 0.000 1.063 28 S CB 1.033 64.186 63.200 -0.078 0.000 0.881 28 S HN -0.049 nan 8.310 nan 0.000 0.493 29 P HA -0.126 nan 4.420 nan 0.000 0.217 29 P C 1.050 178.155 177.300 -0.324 0.000 1.148 29 P CA 1.278 64.169 63.100 -0.348 0.000 0.834 29 P CB 0.002 31.439 31.700 -0.439 0.000 0.783 30 L N -2.050 118.923 121.223 -0.417 0.000 2.376 30 L HA -0.048 4.292 4.340 -0.000 0.000 0.219 30 L C 2.220 179.017 176.870 -0.121 0.000 1.133 30 L CA 1.025 55.725 54.840 -0.234 0.000 0.816 30 L CB -0.363 41.581 42.059 -0.192 0.000 0.933 30 L HN -0.045 nan 8.230 nan 0.000 0.449 31 R N -1.578 118.858 120.500 -0.107 0.000 2.383 31 R HA 0.173 4.513 4.340 -0.000 0.000 0.205 31 R C 0.594 176.869 176.300 -0.042 0.000 0.875 31 R CA -0.016 56.053 56.100 -0.052 0.000 1.039 31 R CB -0.332 29.952 30.300 -0.027 0.000 1.267 31 R HN 0.141 nan 8.270 nan 0.000 0.635 32 N N 3.534 122.203 118.700 -0.052 0.000 2.430 32 N HA 0.070 4.810 4.740 -0.000 0.000 0.265 32 N C -1.881 173.613 175.510 -0.025 0.000 1.100 32 N CA -1.333 51.699 53.050 -0.031 0.000 0.961 32 N CB 1.913 40.382 38.487 -0.030 0.000 1.075 32 N HN -0.127 nan 8.380 nan 0.000 0.478 33 P HA 0.036 nan 4.420 nan 0.000 0.227 33 P C 0.718 178.017 177.300 -0.002 0.000 1.161 33 P CA 0.586 63.682 63.100 -0.008 0.000 0.788 33 P CB 0.254 31.953 31.700 -0.002 0.000 0.822 34 A N 0.037 122.865 122.820 0.014 0.000 1.897 34 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 34 A C 2.245 179.841 177.584 0.019 0.000 1.181 34 A CA 0.960 53.016 52.037 0.031 0.000 0.620 34 A CB -1.438 17.613 19.000 0.084 0.000 0.821 34 A HN 0.056 nan 8.150 nan 0.000 0.443 35 I N -0.170 120.403 120.570 0.006 0.000 2.127 35 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 35 I C 2.544 178.648 176.117 -0.022 0.000 1.075 35 I CA 2.038 63.331 61.300 -0.012 0.000 1.334 35 I CB -0.305 37.669 38.000 -0.042 0.000 1.040 35 I HN 0.407 nan 8.210 nan 0.000 0.405 36 K N 0.690 121.072 120.400 -0.030 0.000 2.074 36 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 36 K C 2.316 178.906 176.600 -0.017 0.000 1.048 36 K CA 2.171 58.441 56.287 -0.028 0.000 0.926 36 K CB -0.209 32.275 32.500 -0.028 0.000 0.713 36 K HN 0.199 nan 8.250 nan 0.000 0.444 37 S N 0.054 115.746 115.700 -0.012 0.000 2.383 37 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 37 S C 1.904 176.519 174.600 0.025 0.000 1.026 37 S CA 1.052 59.244 58.200 -0.014 0.000 0.981 37 S CB -0.245 62.931 63.200 -0.040 0.000 0.818 37 S HN 0.382 nan 8.310 nan 0.000 0.472 38 I N 0.890 121.490 120.570 0.051 0.000 2.202 38 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 38 I C 2.346 178.508 176.117 0.076 0.000 1.091 38 I CA 0.923 62.311 61.300 0.148 0.000 1.368 38 I CB -0.327 37.739 38.000 0.109 0.000 1.058 38 I HN 0.186 nan 8.210 nan 0.000 0.410 39 V N 0.253 120.165 119.914 -0.003 0.000 2.295 39 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 39 V C 2.386 178.441 176.094 -0.066 0.000 1.049 39 V CA 1.870 64.137 62.300 -0.055 0.000 1.024 39 V CB -0.681 31.108 31.823 -0.056 0.000 0.648 39 V HN 0.460 nan 8.190 nan 0.000 0.447 40 Q N -0.138 119.633 119.800 -0.048 0.000 2.170 40 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 40 Q C 2.358 178.295 176.000 -0.105 0.000 0.976 40 Q CA 1.510 57.257 55.803 -0.093 0.000 0.858 40 Q CB -0.538 28.163 28.738 -0.061 0.000 0.907 40 Q HN 0.737 nan 8.270 nan 0.000 0.433 41 G N 1.146 109.961 108.800 0.025 0.000 2.459 41 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 41 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 41 G C 1.376 176.384 174.900 0.180 0.000 1.183 41 G CA 0.759 45.965 45.100 0.177 0.000 0.776 41 G HN 0.253 nan 8.290 nan 0.000 0.552 42 I N 0.410 120.983 120.570 0.005 0.000 2.286 42 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 42 I C 2.789 178.839 176.117 -0.112 0.000 1.115 42 I CA 1.079 62.285 61.300 -0.156 0.000 1.392 42 I CB -0.057 37.746 38.000 -0.328 0.000 1.065 42 I HN 0.130 nan 8.210 nan 0.000 0.418 43 K N 0.600 120.891 120.400 -0.182 0.000 2.103 43 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 43 K C 1.938 178.354 176.600 -0.307 0.000 1.048 43 K CA 1.387 57.530 56.287 -0.240 0.000 0.930 43 K CB -0.144 32.166 32.500 -0.318 0.000 0.716 43 K HN 0.430 nan 8.250 nan 0.000 0.444 44 R N 0.076 120.366 120.500 -0.351 0.000 2.397 44 R HA 0.120 4.460 4.340 -0.000 0.000 0.241 44 R C -0.302 176.005 176.300 0.011 0.000 0.914 44 R CA 0.071 55.990 56.100 -0.302 0.000 1.071 44 R CB 0.397 30.442 30.300 -0.425 0.000 1.116 44 R HN -0.186 nan 8.270 nan 0.000 0.524 45 T N 1.592 116.181 114.554 0.058 0.000 2.837 45 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 45 T C -0.700 174.068 174.700 0.114 0.000 0.984 45 T CA -0.347 61.768 62.100 0.025 0.000 1.049 45 T CB 2.115 70.957 68.868 -0.044 0.000 0.947 45 T HN -0.053 nan 8.240 nan 0.000 0.472 46 V N 1.782 121.712 119.914 0.027 0.000 2.789 46 V HA 0.780 4.900 4.120 -0.000 0.000 0.311 46 V C -0.143 175.951 176.094 0.001 0.000 1.073 46 V CA -1.253 61.107 62.300 0.100 0.000 0.921 46 V CB 1.910 33.781 31.823 0.081 0.000 1.009 46 V HN 1.060 nan 8.190 nan 0.000 0.426 47 A N 3.564 126.445 122.820 0.102 0.000 2.290 47 A HA 0.833 5.153 4.320 -0.000 0.000 0.310 47 A C -0.658 176.891 177.584 -0.058 0.000 1.202 47 A CA -0.491 51.561 52.037 0.025 0.000 0.837 47 A CB 1.156 20.235 19.000 0.131 0.000 1.139 47 A HN 0.756 nan 8.150 nan 0.000 0.509 48 V N 3.188 123.010 119.914 -0.153 0.000 2.384 48 V HA 0.275 4.395 4.120 -0.000 0.000 0.287 48 V C -0.118 175.864 176.094 -0.188 0.000 1.020 48 V CA -0.792 61.342 62.300 -0.276 0.000 0.850 48 V CB 1.508 32.939 31.823 -0.653 0.000 0.987 48 V HN 0.876 nan 8.190 nan 0.000 0.436 49 N N 4.533 123.150 118.700 -0.138 0.000 2.801 49 N HA 0.333 5.073 4.740 -0.000 0.000 0.235 49 N C 0.792 176.254 175.510 -0.079 0.000 1.069 49 N CA -0.204 52.798 53.050 -0.080 0.000 0.946 49 N CB 0.690 39.153 38.487 -0.041 0.000 1.212 49 N HN 0.662 nan 8.380 nan 0.000 0.509 50 L N 1.056 122.231 121.223 -0.080 0.000 2.046 50 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 50 L C 2.155 179.023 176.870 -0.003 0.000 1.077 50 L CA 1.128 55.949 54.840 -0.032 0.000 0.747 50 L CB -0.174 41.888 42.059 0.006 0.000 0.896 50 L HN 0.584 nan 8.230 nan 0.000 0.432 51 E N 0.404 120.602 120.200 -0.004 0.000 2.077 51 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 51 E C 2.172 178.771 176.600 -0.003 0.000 0.989 51 E CA 1.292 57.692 56.400 0.001 0.000 0.800 51 E CB -0.155 29.545 29.700 0.001 0.000 0.746 51 E HN 0.457 nan 8.360 nan 0.000 0.452 52 G N 1.208 110.003 108.800 -0.008 0.000 2.418 52 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 52 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 52 G C 1.598 176.495 174.900 -0.004 0.000 1.158 52 G CA 0.918 46.015 45.100 -0.005 0.000 0.771 52 G HN 0.252 nan 8.290 nan 0.000 0.545 53 I N 0.541 121.106 120.570 -0.008 0.000 2.118 53 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 53 I C 2.683 178.801 176.117 0.001 0.000 1.070 53 I CA 1.805 63.106 61.300 0.001 0.000 1.327 53 I CB -0.236 37.769 38.000 0.008 0.000 1.034 53 I HN 0.303 nan 8.210 nan 0.000 0.405 54 E N 0.896 121.095 120.200 -0.001 0.000 2.110 54 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 54 E C 1.883 178.470 176.600 -0.022 0.000 0.988 54 E CA 1.373 57.762 56.400 -0.019 0.000 0.804 54 E CB 0.061 29.752 29.700 -0.015 0.000 0.745 54 E HN 0.443 nan 8.360 nan 0.000 0.458 55 N N 0.231 118.924 118.700 -0.012 0.000 2.250 55 N HA -0.063 4.677 4.740 -0.000 0.000 0.181 55 N C 1.599 177.105 175.510 -0.008 0.000 1.017 55 N CA 1.146 54.190 53.050 -0.010 0.000 0.866 55 N CB -0.335 38.150 38.487 -0.004 0.000 0.985 55 N HN 0.228 nan 8.380 nan 0.000 0.429 56 A N 1.378 124.196 122.820 -0.003 0.000 1.877 56 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 56 A C 2.363 179.946 177.584 -0.001 0.000 1.186 56 A CA 0.953 52.992 52.037 0.002 0.000 0.620 56 A CB -0.799 18.206 19.000 0.008 0.000 0.822 56 A HN 0.201 nan 8.150 nan 0.000 0.443 57 L N -0.854 120.364 121.223 -0.008 0.000 2.012 57 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 57 L C 2.651 179.507 176.870 -0.024 0.000 1.073 57 L CA 2.052 56.882 54.840 -0.016 0.000 0.748 57 L CB -0.411 41.629 42.059 -0.031 0.000 0.891 57 L HN 0.397 nan 8.230 nan 0.000 0.431 58 K N -0.461 119.921 120.400 -0.030 0.000 2.147 58 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 58 K C 1.882 178.471 176.600 -0.018 0.000 1.049 58 K CA 1.750 58.018 56.287 -0.031 0.000 0.936 58 K CB 0.054 32.535 32.500 -0.032 0.000 0.722 58 K HN 0.459 nan 8.250 nan 0.000 0.446 59 T N -3.578 110.969 114.554 -0.011 0.000 3.022 59 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 59 T C 0.853 175.552 174.700 -0.001 0.000 1.060 59 T CA 0.329 62.426 62.100 -0.005 0.000 1.013 59 T CB 0.450 69.317 68.868 -0.002 0.000 0.982 59 T HN 0.194 nan 8.240 nan 0.000 0.508 60 A N 0.985 123.804 122.820 -0.001 0.000 2.887 60 A HA -0.189 4.131 4.320 -0.000 0.000 0.257 60 A C 0.365 177.954 177.584 0.009 0.000 1.372 60 A CA 1.078 53.118 52.037 0.004 0.000 0.879 60 A CB -2.586 16.417 19.000 0.005 0.000 1.082 60 A HN 0.654 nan 8.150 nan 0.000 0.703 61 K N 0.463 120.868 120.400 0.008 0.000 2.184 61 K HA 0.456 4.776 4.320 -0.000 0.000 0.259 61 K C 0.004 176.614 176.600 0.016 0.000 1.119 61 K CA 0.363 56.657 56.287 0.012 0.000 0.991 61 K CB 0.871 33.377 32.500 0.010 0.000 1.522 61 K HN 0.824 nan 8.250 nan 0.000 0.405 62 V N -1.878 118.048 119.914 0.020 0.000 2.914 62 V HA 0.874 4.994 4.120 -0.000 0.000 0.314 62 V C 0.691 176.804 176.094 0.032 0.000 1.084 62 V CA -0.386 61.930 62.300 0.027 0.000 0.963 62 V CB 1.516 33.355 31.823 0.028 0.000 1.025 62 V HN 0.766 nan 8.190 nan 0.000 0.432 63 G N 0.275 109.100 108.800 0.041 0.000 2.144 63 G HA2 0.419 4.379 3.960 -0.000 0.000 0.218 63 G HA3 0.419 4.379 3.960 -0.000 0.000 0.218 63 G C 1.200 176.125 174.900 0.042 0.000 0.988 63 G CA 0.242 45.369 45.100 0.046 0.000 0.659 63 G HN 3.032 nan 8.290 nan 0.000 0.522 64 G N -1.430 107.393 108.800 0.039 0.000 2.343 64 G HA2 0.393 4.353 3.960 -0.000 0.000 0.465 64 G HA3 0.393 4.353 3.960 -0.000 0.000 0.465 64 G C -2.941 171.975 174.900 0.027 0.000 1.282 64 G CA -0.087 45.034 45.100 0.035 0.000 0.996 64 G HN 0.643 nan 8.290 nan 0.000 0.521 65 P HA 0.407 nan 4.420 nan 0.000 0.262 65 P C 0.742 178.053 177.300 0.019 0.000 1.199 65 P CA 2.101 65.214 63.100 0.022 0.000 0.763 65 P CB 0.993 32.706 31.700 0.021 0.000 0.790 66 A N 1.822 124.653 122.820 0.018 0.000 2.979 66 A HA -0.233 4.086 4.320 -0.000 0.000 0.260 66 A C 0.667 178.259 177.584 0.014 0.000 1.282 66 A CA 0.791 52.837 52.037 0.015 0.000 0.971 66 A CB -2.431 16.577 19.000 0.013 0.000 1.124 66 A HN 0.547 nan 8.150 nan 0.000 0.826 67 C N 0.071 119.380 119.300 0.016 0.000 2.536 67 C HA 0.687 5.147 4.460 -0.000 0.000 0.396 67 C C 0.577 175.576 174.990 0.014 0.000 1.279 67 C CA 0.211 59.239 59.018 0.015 0.000 2.148 67 C CB 0.894 28.645 27.740 0.019 0.000 2.584 67 C HN 0.686 nan 8.230 nan 0.000 0.579 68 K N 2.396 122.804 120.400 0.012 0.000 2.542 68 K HA 0.605 4.925 4.320 -0.000 0.000 0.259 68 K C -1.803 174.804 176.600 0.010 0.000 0.932 68 K CA -0.499 55.795 56.287 0.011 0.000 0.820 68 K CB 1.130 33.635 32.500 0.008 0.000 1.345 68 K HN 0.703 nan 8.250 nan 0.000 0.432 69 I N 4.959 125.535 120.570 0.010 0.000 2.371 69 I HA 0.269 4.439 4.170 -0.000 0.000 0.282 69 I C 0.114 176.236 176.117 0.008 0.000 1.031 69 I CA -0.697 60.609 61.300 0.010 0.000 1.180 69 I CB 1.366 39.374 38.000 0.013 0.000 1.336 69 I HN 0.510 nan 8.210 nan 0.000 0.467 70 M N 4.704 124.308 119.600 0.006 0.000 2.251 70 M HA 0.134 4.614 4.480 -0.000 0.000 0.343 70 M C 1.369 177.671 176.300 0.004 0.000 1.245 70 M CA 1.042 56.344 55.300 0.004 0.000 1.061 70 M CB 0.220 32.821 32.600 0.003 0.000 1.723 70 M HN 0.968 nan 8.290 nan 0.000 0.449 71 G N 1.982 110.784 108.800 0.002 0.000 2.176 71 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 71 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 71 G C 0.807 175.710 174.900 0.005 0.000 0.979 71 G CA -0.278 44.823 45.100 0.002 0.000 0.641 71 G HN 0.645 nan 8.290 nan 0.000 0.530 72 R N 0.483 120.987 120.500 0.007 0.000 2.362 72 R HA 0.218 4.558 4.340 -0.000 0.000 0.227 72 R C 0.428 176.732 176.300 0.007 0.000 0.905 72 R CA 0.048 56.155 56.100 0.011 0.000 1.067 72 R CB 0.175 30.485 30.300 0.015 0.000 1.078 72 R HN 0.556 nan 8.270 nan 0.000 0.516 73 E N 1.034 121.235 120.200 0.001 0.000 2.452 73 E HA 0.068 4.418 4.350 -0.000 0.000 0.261 73 E C -0.407 176.185 176.600 -0.012 0.000 0.987 73 E CA 0.631 57.027 56.400 -0.006 0.000 0.926 73 E CB 0.483 30.178 29.700 -0.009 0.000 0.934 73 E HN 0.021 nan 8.360 nan 0.000 0.452 74 L N 2.681 123.890 121.223 -0.023 0.000 2.381 74 L HA 0.321 4.661 4.340 -0.000 0.000 0.274 74 L C -0.721 176.106 176.870 -0.072 0.000 0.988 74 L CA -0.930 53.886 54.840 -0.040 0.000 0.824 74 L CB 1.838 43.873 42.059 -0.040 0.000 1.263 74 L HN 0.437 nan 8.230 nan 0.000 0.410 75 D N 4.717 125.066 120.400 -0.084 0.000 2.467 75 D HA 0.456 5.096 4.640 -0.000 0.000 0.220 75 D C -1.001 175.186 176.300 -0.187 0.000 1.103 75 D CA 0.003 53.941 54.000 -0.104 0.000 0.886 75 D CB 0.518 41.278 40.800 -0.066 0.000 1.025 75 D HN 0.272 nan 8.370 nan 0.000 0.514 76 L N 2.619 123.673 121.223 -0.281 0.000 2.341 76 L HA 0.340 4.680 4.340 -0.000 0.000 0.278 76 L C 0.082 176.677 176.870 -0.458 0.000 1.005 76 L CA -1.039 53.447 54.840 -0.591 0.000 0.818 76 L CB 1.961 43.521 42.059 -0.831 0.000 1.259 76 L HN 0.185 nan 8.230 nan 0.000 0.418 77 D N 3.133 123.298 120.400 -0.392 0.000 2.688 77 D HA 0.170 4.809 4.640 -0.000 0.000 0.228 77 D C 0.965 177.348 176.300 0.139 0.000 1.116 77 D CA 0.132 54.100 54.000 -0.053 0.000 1.023 77 D CB 0.273 41.110 40.800 0.062 0.000 1.100 77 D HN 0.421 nan 8.370 nan 0.000 0.487 78 I N 0.699 121.312 120.570 0.072 0.000 2.163 78 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 78 I C 2.233 178.460 176.117 0.183 0.000 1.081 78 I CA 0.519 61.960 61.300 0.235 0.000 1.353 78 I CB 0.106 38.188 38.000 0.137 0.000 1.054 78 I HN 0.172 nan 8.210 nan 0.000 0.407 79 V N 0.890 120.865 119.914 0.102 0.000 2.427 79 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 79 V C 2.505 178.650 176.094 0.084 0.000 1.051 79 V CA 2.054 64.402 62.300 0.081 0.000 1.048 79 V CB -1.307 30.544 31.823 0.047 0.000 0.666 79 V HN 0.588 nan 8.190 nan 0.000 0.456 80 G N -0.027 108.827 108.800 0.090 0.000 2.498 80 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 80 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 80 G C 1.022 175.979 174.900 0.096 0.000 1.119 80 G CA 0.646 45.796 45.100 0.084 0.000 0.766 80 G HN 0.561 nan 8.290 nan 0.000 0.552 81 N N 0.169 118.949 118.700 0.134 0.000 2.351 81 N HA 0.265 5.005 4.740 -0.000 0.000 0.254 81 N C 1.737 177.294 175.510 0.078 0.000 1.241 81 N CA 0.417 53.523 53.050 0.093 0.000 0.883 81 N CB 1.073 39.611 38.487 0.086 0.000 1.202 81 N HN 0.221 nan 8.380 nan 0.000 0.512 82 A N 1.036 123.910 122.820 0.090 0.000 1.933 82 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 82 A C 2.139 179.766 177.584 0.071 0.000 1.175 82 A CA 1.465 53.562 52.037 0.100 0.000 0.628 82 A CB -0.242 18.814 19.000 0.093 0.000 0.814 82 A HN 0.338 nan 8.150 nan 0.000 0.444 83 E N -0.272 119.953 120.200 0.040 0.000 2.077 83 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 83 E C 2.199 178.795 176.600 -0.006 0.000 0.989 83 E CA 1.560 57.972 56.400 0.019 0.000 0.800 83 E CB -0.256 29.450 29.700 0.010 0.000 0.746 83 E HN 0.528 nan 8.360 nan 0.000 0.452 84 S N -0.609 115.077 115.700 -0.023 0.000 2.368 84 S HA -0.094 4.375 4.470 -0.000 0.000 0.224 84 S C 1.952 176.502 174.600 -0.083 0.000 1.029 84 S CA 1.168 59.332 58.200 -0.061 0.000 0.988 84 S CB -0.346 62.805 63.200 -0.082 0.000 0.838 84 S HN 0.365 nan 8.310 nan 0.000 0.462 85 I N 1.740 122.273 120.570 -0.061 0.000 2.163 85 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 85 I C 2.838 178.873 176.117 -0.136 0.000 1.085 85 I CA 1.313 62.571 61.300 -0.070 0.000 1.347 85 I CB -0.530 37.505 38.000 0.058 0.000 1.044 85 I HN 0.395 nan 8.210 nan 0.000 0.408 86 A N 0.541 123.343 122.820 -0.031 0.000 1.930 86 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 86 A C 2.525 180.030 177.584 -0.132 0.000 1.175 86 A CA 1.693 53.695 52.037 -0.058 0.000 0.627 86 A CB -0.783 18.285 19.000 0.113 0.000 0.815 86 A HN 0.434 nan 8.150 nan 0.000 0.443 87 A N -0.049 122.719 122.820 -0.088 0.000 1.902 87 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 87 A C 2.499 180.008 177.584 -0.126 0.000 1.181 87 A CA 1.993 53.978 52.037 -0.087 0.000 0.623 87 A CB -1.001 17.962 19.000 -0.063 0.000 0.818 87 A HN 1.028 nan 8.150 nan 0.000 0.443 88 A N -0.085 122.645 122.820 -0.151 0.000 1.902 88 A HA 0.142 4.461 4.320 -0.000 0.000 0.217 88 A C 2.501 179.953 177.584 -0.221 0.000 1.181 88 A CA 2.133 54.071 52.037 -0.164 0.000 0.623 88 A CB -1.008 17.896 19.000 -0.161 0.000 0.818 88 A HN 1.047 nan 8.150 nan 0.000 0.443 89 A N -0.169 122.432 122.820 -0.365 0.000 1.877 89 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 89 A C 2.136 179.550 177.584 -0.284 0.000 1.186 89 A CA 2.060 53.802 52.037 -0.491 0.000 0.620 89 A CB -0.505 17.762 19.000 -1.221 0.000 0.822 89 A HN 0.560 nan 8.150 nan 0.000 0.443 90 K N -0.116 120.160 120.400 -0.206 0.000 2.063 90 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 90 K C 1.878 178.429 176.600 -0.083 0.000 1.048 90 K CA 1.783 58.009 56.287 -0.101 0.000 0.928 90 K CB -0.210 32.252 32.500 -0.064 0.000 0.713 90 K HN 0.642 nan 8.250 nan 0.000 0.442 91 E N 0.127 120.270 120.200 -0.094 0.000 2.085 91 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 91 E C 2.080 178.639 176.600 -0.068 0.000 0.994 91 E CA 1.765 58.121 56.400 -0.073 0.000 0.801 91 E CB -0.086 29.568 29.700 -0.076 0.000 0.743 91 E HN 0.399 nan 8.360 nan 0.000 0.453 92 M N 0.044 119.592 119.600 -0.087 0.000 2.156 92 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 92 M C 2.288 178.555 176.300 -0.054 0.000 1.067 92 M CA 1.224 56.481 55.300 -0.071 0.000 1.131 92 M CB -0.129 32.419 32.600 -0.087 0.000 1.368 92 M HN 0.107 nan 8.290 nan 0.000 0.416 93 I N 0.182 120.720 120.570 -0.052 0.000 2.252 93 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 93 I C 1.512 177.620 176.117 -0.014 0.000 1.102 93 I CA 0.598 61.886 61.300 -0.021 0.000 1.385 93 I CB -0.499 37.504 38.000 0.004 0.000 1.064 93 I HN 0.403 nan 8.210 nan 0.000 0.414 94 Q N 0.762 120.550 119.800 -0.020 0.000 2.417 94 Q HA 0.107 4.447 4.340 -0.000 0.000 0.241 94 Q C 0.717 176.706 176.000 -0.017 0.000 1.008 94 Q CA -0.206 55.591 55.803 -0.011 0.000 0.901 94 Q CB 1.479 30.208 28.738 -0.015 0.000 1.259 94 Q HN 0.016 nan 8.270 nan 0.000 0.489 95 V N 0.986 120.894 119.914 -0.011 0.000 2.341 95 V HA 0.005 4.124 4.120 -0.000 0.000 0.240 95 V C 1.099 177.184 176.094 -0.015 0.000 1.035 95 V CA 1.706 63.997 62.300 -0.016 0.000 1.033 95 V CB 0.176 31.992 31.823 -0.012 0.000 0.678 95 V HN 1.062 nan 8.190 nan 0.000 0.464 96 T N -3.391 111.157 114.554 -0.010 0.000 2.916 96 T HA 0.369 4.719 4.350 -0.000 0.000 0.292 96 T C 0.605 175.298 174.700 -0.012 0.000 1.064 96 T CA -0.568 61.525 62.100 -0.012 0.000 1.011 96 T CB 2.233 71.096 68.868 -0.009 0.000 1.152 96 T HN 0.223 nan 8.240 nan 0.000 0.510 97 E N 0.200 120.391 120.200 -0.014 0.000 2.171 97 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 97 E C 0.541 177.134 176.600 -0.013 0.000 0.997 97 E CA 1.224 57.615 56.400 -0.015 0.000 0.810 97 E CB 0.049 29.740 29.700 -0.016 0.000 0.738 97 E HN 0.622 nan 8.360 nan 0.000 0.467 98 D N 1.217 121.611 120.400 -0.010 0.000 2.643 98 D HA 0.003 4.643 4.640 -0.000 0.000 0.244 98 D C -0.523 175.773 176.300 -0.006 0.000 1.257 98 D CA -0.096 53.899 54.000 -0.009 0.000 0.831 98 D CB 0.136 40.931 40.800 -0.009 0.000 1.043 98 D HN 0.155 nan 8.370 nan 0.000 0.488 99 D N -0.849 119.549 120.400 -0.003 0.000 2.511 99 D HA 0.004 4.644 4.640 -0.000 0.000 0.276 99 D C 0.780 177.082 176.300 0.003 0.000 1.220 99 D CA -0.454 53.548 54.000 0.003 0.000 1.077 99 D CB 0.313 41.118 40.800 0.010 0.000 1.126 99 D HN -0.161 nan 8.370 nan 0.000 0.583 100 D N -1.823 118.583 120.400 0.010 0.000 2.413 100 D HA 0.030 4.670 4.640 -0.000 0.000 0.237 100 D C -0.224 176.082 176.300 0.011 0.000 1.171 100 D CA -0.354 53.648 54.000 0.004 0.000 0.839 100 D CB -1.181 39.621 40.800 0.002 0.000 0.950 100 D HN 0.170 nan 8.370 nan 0.000 0.499 101 T N 1.464 116.028 114.554 0.016 0.000 2.928 101 T HA 0.134 4.484 4.350 -0.000 0.000 0.305 101 T C 0.061 174.762 174.700 0.002 0.000 1.035 101 T CA -0.055 62.057 62.100 0.020 0.000 1.145 101 T CB 0.351 69.228 68.868 0.015 0.000 0.963 101 T HN 0.161 nan 8.240 nan 0.000 0.545 102 N N 1.918 120.620 118.700 0.002 0.000 2.371 102 N HA 0.467 5.207 4.740 -0.000 0.000 0.291 102 N C -1.478 174.033 175.510 0.002 0.000 1.053 102 N CA -0.453 52.589 53.050 -0.015 0.000 0.870 102 N CB 2.319 40.779 38.487 -0.045 0.000 1.503 102 N HN 0.269 nan 8.380 nan 0.000 0.485 103 V N 1.399 121.319 119.914 0.010 0.000 2.482 103 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 103 V C -0.287 175.823 176.094 0.026 0.000 1.026 103 V CA -0.653 61.672 62.300 0.042 0.000 0.856 103 V CB 2.012 33.875 31.823 0.066 0.000 1.001 103 V HN 0.622 nan 8.190 nan 0.000 0.424 104 E N 4.912 125.123 120.200 0.018 0.000 2.224 104 E HA 0.571 4.920 4.350 -0.000 0.000 0.265 104 E C -1.204 175.405 176.600 0.014 0.000 0.878 104 E CA -0.705 55.697 56.400 0.003 0.000 0.759 104 E CB 1.661 31.345 29.700 -0.026 0.000 1.164 104 E HN 0.624 nan 8.360 nan 0.000 0.414 105 L N 4.711 125.948 121.223 0.024 0.000 2.439 105 L HA 0.373 4.713 4.340 -0.000 0.000 0.269 105 L C -0.136 176.738 176.870 0.008 0.000 1.179 105 L CA -0.140 54.714 54.840 0.025 0.000 0.828 105 L CB 0.310 42.390 42.059 0.034 0.000 1.106 105 L HN 0.497 nan 8.230 nan 0.000 0.467 106 L N 0.895 122.121 121.223 0.005 0.000 2.376 106 L HA 0.519 4.859 4.340 -0.000 0.000 0.258 106 L C 0.690 177.563 176.870 0.005 0.000 1.013 106 L CA -0.656 54.184 54.840 0.000 0.000 0.822 106 L CB 1.916 43.971 42.059 -0.006 0.000 1.388 106 L HN 0.787 nan 8.230 nan 0.000 0.413 107 G N 0.628 109.431 108.800 0.006 0.000 2.249 107 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.273 107 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.273 107 G C 0.867 175.773 174.900 0.011 0.000 1.036 107 G CA 0.639 45.743 45.100 0.008 0.000 0.824 107 G HN 1.614 nan 8.290 nan 0.000 0.504 108 G N -1.622 107.185 108.800 0.012 0.000 2.179 108 G HA2 0.283 4.243 3.960 -0.000 0.000 0.257 108 G HA3 0.283 4.243 3.960 -0.000 0.000 0.257 108 G C 1.775 176.688 174.900 0.022 0.000 1.010 108 G CA 0.864 45.973 45.100 0.015 0.000 0.736 108 G HN 2.673 nan 8.290 nan 0.000 0.513 109 G N -1.065 107.749 108.800 0.024 0.000 2.213 109 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.226 109 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.226 109 G C 1.130 176.048 174.900 0.030 0.000 0.992 109 G CA 1.074 46.195 45.100 0.035 0.000 0.632 109 G HN 0.869 nan 8.290 nan 0.000 0.511 110 K N -0.438 119.973 120.400 0.018 0.000 2.209 110 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 110 K C 1.341 177.938 176.600 -0.005 0.000 1.048 110 K CA 0.972 57.265 56.287 0.010 0.000 0.940 110 K CB -0.014 32.490 32.500 0.008 0.000 0.729 110 K HN 0.304 nan 8.250 nan 0.000 0.451 111 R N -1.315 119.179 120.500 -0.010 0.000 2.867 111 R HA 0.538 4.878 4.340 -0.000 0.000 0.268 111 R C -1.648 174.633 176.300 -0.031 0.000 1.014 111 R CA -0.585 55.496 56.100 -0.031 0.000 0.946 111 R CB 2.128 32.416 30.300 -0.020 0.000 1.208 111 R HN 0.043 nan 8.270 nan 0.000 0.477 112 A N 1.616 124.398 122.820 -0.064 0.000 2.398 112 A HA 0.541 4.861 4.320 -0.000 0.000 0.301 112 A C -1.478 176.067 177.584 -0.065 0.000 1.041 112 A CA -0.702 51.309 52.037 -0.043 0.000 0.711 112 A CB 1.091 20.072 19.000 -0.032 0.000 1.240 112 A HN 0.685 nan 8.150 nan 0.000 0.420 113 L N 3.275 124.465 121.223 -0.055 0.000 2.305 113 L HA 0.764 5.104 4.340 -0.000 0.000 0.281 113 L C -1.316 175.522 176.870 -0.054 0.000 1.085 113 L CA -0.393 54.388 54.840 -0.099 0.000 0.813 113 L CB 1.046 43.028 42.059 -0.129 0.000 1.157 113 L HN 0.431 nan 8.230 nan 0.000 0.436 114 V N 4.955 124.832 119.914 -0.061 0.000 2.577 114 V HA 0.389 4.509 4.120 -0.000 0.000 0.303 114 V C -0.710 175.377 176.094 -0.011 0.000 1.042 114 V CA -0.501 61.809 62.300 0.016 0.000 0.872 114 V CB 1.815 33.696 31.823 0.098 0.000 0.998 114 V HN 0.794 nan 8.190 nan 0.000 0.423 115 Q N 3.414 123.217 119.800 0.004 0.000 2.363 115 Q HA 0.520 4.860 4.340 -0.000 0.000 0.265 115 Q C -0.824 175.223 176.000 0.078 0.000 1.032 115 Q CA -0.633 55.179 55.803 0.016 0.000 0.746 115 Q CB 2.501 31.219 28.738 -0.034 0.000 1.237 115 Q HN 0.603 nan 8.270 nan 0.000 0.475 116 V N 4.411 124.418 119.914 0.155 0.000 2.740 116 V HA 0.094 4.214 4.120 -0.000 0.000 0.303 116 V C -1.816 174.449 176.094 0.284 0.000 1.054 116 V CA -1.171 61.270 62.300 0.234 0.000 1.106 116 V CB 0.060 32.099 31.823 0.360 0.000 0.957 116 V HN 0.627 nan 8.190 nan 0.000 0.486 117 P HA 0.086 nan 4.420 nan 0.000 0.265 117 P C 0.697 178.164 177.300 0.277 0.000 1.193 117 P CA 0.212 63.409 63.100 0.161 0.000 0.765 117 P CB 0.629 32.376 31.700 0.077 0.000 0.823 118 S N 2.838 118.675 115.700 0.229 0.000 2.402 118 S HA -0.209 4.261 4.470 -0.000 0.000 0.233 118 S C 2.005 176.749 174.600 0.240 0.000 1.030 118 S CA 1.709 60.076 58.200 0.279 0.000 1.003 118 S CB -0.723 62.555 63.200 0.130 0.000 0.813 118 S HN 0.654 nan 8.310 nan 0.000 0.477 119 A N 1.895 124.787 122.820 0.121 0.000 1.940 119 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 119 A C 2.136 179.721 177.584 0.003 0.000 1.176 119 A CA 1.426 53.497 52.037 0.056 0.000 0.631 119 A CB -0.489 18.526 19.000 0.024 0.000 0.814 119 A HN 0.452 nan 8.150 nan 0.000 0.446 120 R N -1.774 118.687 120.500 -0.066 0.000 2.120 120 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 120 R C 1.567 177.606 176.300 -0.435 0.000 1.123 120 R CA 1.612 57.540 56.100 -0.287 0.000 0.975 120 R CB -0.391 29.649 30.300 -0.434 0.000 0.866 120 R HN 0.618 nan 8.270 nan 0.000 0.446 121 F N 0.438 120.406 119.950 0.030 0.000 2.416 121 F HA -0.021 4.506 4.527 0.000 0.000 0.296 121 F C 1.781 177.601 175.800 0.032 0.000 1.099 121 F CA 0.582 58.605 58.000 0.039 0.000 1.427 121 F CB 0.000 39.033 39.000 0.054 0.000 1.079 121 F HN -0.109 nan 8.300 nan 0.000 0.536 122 D N -0.425 120.061 120.400 0.143 0.000 2.263 122 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 122 D C 1.699 178.025 176.300 0.043 0.000 0.971 122 D CA 0.978 55.031 54.000 0.089 0.000 0.867 122 D CB 0.089 40.928 40.800 0.065 0.000 0.929 122 D HN 0.184 nan 8.370 nan 0.000 0.492 123 V N -0.385 119.533 119.914 0.007 0.000 2.988 123 V HA 0.514 4.634 4.120 -0.000 0.000 0.356 123 V C -0.405 175.671 176.094 -0.029 0.000 1.380 123 V CA -0.176 62.118 62.300 -0.010 0.000 1.184 123 V CB 0.047 31.857 31.823 -0.023 0.000 1.204 123 V HN 0.048 nan 8.190 nan 0.000 0.530 124 A N -0.264 122.544 122.820 -0.019 0.000 2.340 124 A HA 0.862 5.182 4.320 -0.000 0.000 0.331 124 A C 1.118 178.719 177.584 0.029 0.000 1.140 124 A CA 0.181 52.202 52.037 -0.027 0.000 0.801 124 A CB 1.861 20.804 19.000 -0.095 0.000 1.234 124 A HN 0.738 nan 8.150 nan 0.000 0.469 125 A N 1.093 123.921 122.820 0.013 0.000 1.929 125 A HA 0.245 4.565 4.320 -0.000 0.000 0.216 125 A C 1.058 178.675 177.584 0.056 0.000 1.176 125 A CA 2.093 54.146 52.037 0.028 0.000 0.628 125 A CB -0.314 18.689 19.000 0.005 0.000 0.816 125 A HN 0.964 nan 8.150 nan 0.000 0.444 126 E N -3.124 117.105 120.200 0.049 0.000 4.380 126 E HA 0.432 4.782 4.350 -0.000 0.000 0.137 126 E C 0.285 177.006 176.600 0.202 0.000 1.142 126 E CA 0.048 56.493 56.400 0.075 0.000 0.794 126 E CB -0.131 29.497 29.700 -0.121 0.000 1.904 126 E HN 0.388 nan 8.360 nan 0.000 0.423 127 Y N -1.781 118.637 120.300 0.197 0.000 2.610 127 Y HA 0.591 5.140 4.550 -0.000 0.000 0.254 127 Y C 1.125 177.209 175.900 0.306 0.000 1.110 127 Y CA -0.287 57.997 58.100 0.305 0.000 1.238 127 Y CB 0.333 38.876 38.460 0.138 0.000 1.322 127 Y HN 0.176 nan 8.280 nan 0.000 0.547 128 S N 0.900 116.546 115.700 -0.089 0.000 2.522 128 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 128 S C 2.198 176.847 174.600 0.082 0.000 0.986 128 S CA 0.824 59.029 58.200 0.008 0.000 0.929 128 S CB -0.199 62.938 63.200 -0.105 0.000 0.769 128 S HN 0.662 nan 8.310 nan 0.000 0.529 129 A N 1.973 124.822 122.820 0.048 0.000 1.986 129 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 129 A C 2.329 179.962 177.584 0.082 0.000 1.171 129 A CA 1.718 53.725 52.037 -0.049 0.000 0.640 129 A CB -1.064 17.720 19.000 -0.360 0.000 0.811 129 A HN 0.531 nan 8.150 nan 0.000 0.451 130 A N 0.437 123.467 122.820 0.349 0.000 1.849 130 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 130 A C 0.494 178.185 177.584 0.180 0.000 1.202 130 A CA 1.965 54.222 52.037 0.366 0.000 0.629 130 A CB -1.665 17.594 19.000 0.431 0.000 0.834 130 A HN 0.517 nan 8.150 nan 0.000 0.447 131 P HA -0.073 nan 4.420 nan 0.000 0.217 131 P C 1.593 178.833 177.300 -0.100 0.000 1.151 131 P CA 0.933 64.031 63.100 -0.004 0.000 0.828 131 P CB -0.141 31.549 31.700 -0.016 0.000 0.788 132 L N -0.934 120.243 121.223 -0.075 0.000 2.095 132 L HA -0.065 4.275 4.340 -0.000 0.000 0.204 132 L C 2.702 179.548 176.870 -0.040 0.000 1.080 132 L CA 0.949 55.728 54.840 -0.101 0.000 0.759 132 L CB -0.879 41.143 42.059 -0.061 0.000 0.914 132 L HN -0.193 nan 8.230 nan 0.000 0.439 133 V N -0.451 119.456 119.914 -0.012 0.000 2.307 133 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 133 V C 2.566 178.685 176.094 0.042 0.000 1.045 133 V CA 2.316 64.617 62.300 0.002 0.000 1.024 133 V CB -0.738 31.076 31.823 -0.014 0.000 0.651 133 V HN 0.466 nan 8.190 nan 0.000 0.449 134 T N 0.565 115.167 114.554 0.079 0.000 2.684 134 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 134 T C 2.059 176.875 174.700 0.193 0.000 1.036 134 T CA 1.743 63.941 62.100 0.163 0.000 1.148 134 T CB -0.464 68.488 68.868 0.141 0.000 0.863 134 T HN 0.571 nan 8.240 nan 0.000 0.436 135 A N 0.712 123.565 122.820 0.055 0.000 1.902 135 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 135 A C 2.534 180.165 177.584 0.077 0.000 1.181 135 A CA 2.216 54.272 52.037 0.033 0.000 0.623 135 A CB -1.215 17.721 19.000 -0.107 0.000 0.818 135 A HN 0.471 nan 8.150 nan 0.000 0.443 136 T N -0.830 113.748 114.554 0.039 0.000 2.857 136 T HA 0.098 4.448 4.350 -0.000 0.000 0.266 136 T C 2.013 176.732 174.700 0.031 0.000 1.048 136 T CA 1.665 63.784 62.100 0.031 0.000 1.139 136 T CB -0.453 68.421 68.868 0.010 0.000 0.874 136 T HN 0.523 nan 8.240 nan 0.000 0.455 137 A N 0.387 123.222 122.820 0.024 0.000 1.883 137 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 137 A C 1.985 179.497 177.584 -0.122 0.000 1.186 137 A CA 1.657 53.657 52.037 -0.062 0.000 0.624 137 A CB -1.143 17.803 19.000 -0.089 0.000 0.822 137 A HN 0.592 nan 8.150 nan 0.000 0.444 138 F N -0.618 119.328 119.950 -0.008 0.000 2.186 138 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 138 F C 2.432 178.240 175.800 0.015 0.000 1.090 138 F CA 1.340 59.343 58.000 0.004 0.000 1.307 138 F CB -0.342 38.661 39.000 0.005 0.000 1.019 138 F HN 0.034 nan 8.300 nan 0.000 0.489 139 V N -0.265 119.747 119.914 0.164 0.000 2.295 139 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 139 V C 2.217 178.349 176.094 0.064 0.000 1.049 139 V CA 1.968 64.332 62.300 0.107 0.000 1.024 139 V CB -0.602 31.265 31.823 0.074 0.000 0.648 139 V HN 0.346 nan 8.190 nan 0.000 0.447 140 Q N -0.514 119.301 119.800 0.024 0.000 2.079 140 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 140 Q C 2.399 178.382 176.000 -0.028 0.000 0.974 140 Q CA 1.649 57.448 55.803 -0.007 0.000 0.840 140 Q CB -0.396 28.326 28.738 -0.028 0.000 0.898 140 Q HN 0.674 nan 8.270 nan 0.000 0.430 141 A N 0.903 123.682 122.820 -0.068 0.000 1.902 141 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 141 A C 2.027 179.588 177.584 -0.039 0.000 1.181 141 A CA 1.183 53.156 52.037 -0.105 0.000 0.623 141 A CB -0.620 18.240 19.000 -0.233 0.000 0.818 141 A HN 0.301 nan 8.150 nan 0.000 0.443 142 I N -0.462 120.148 120.570 0.066 0.000 2.179 142 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 142 I C 2.307 178.541 176.117 0.195 0.000 1.088 142 I CA 1.380 62.793 61.300 0.188 0.000 1.357 142 I CB -0.333 37.820 38.000 0.255 0.000 1.051 142 I HN 0.303 nan 8.210 nan 0.000 0.409 143 I N 0.973 121.616 120.570 0.122 0.000 2.151 143 I HA -0.348 3.821 4.170 -0.000 0.000 0.243 143 I C 2.158 178.304 176.117 0.047 0.000 1.080 143 I CA 1.503 62.862 61.300 0.099 0.000 1.339 143 I CB -0.586 37.444 38.000 0.050 0.000 1.039 143 I HN 0.317 nan 8.210 nan 0.000 0.409 144 N N 0.364 119.055 118.700 -0.014 0.000 2.166 144 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 144 N C 1.790 177.224 175.510 -0.127 0.000 1.019 144 N CA 1.077 54.092 53.050 -0.059 0.000 0.856 144 N CB -0.358 38.085 38.487 -0.072 0.000 0.993 144 N HN 0.353 nan 8.380 nan 0.000 0.426 145 E N 0.169 120.229 120.200 -0.234 0.000 2.077 145 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 145 E C 0.694 176.911 176.600 -0.638 0.000 0.989 145 E CA 1.242 57.319 56.400 -0.539 0.000 0.800 145 E CB -0.171 28.997 29.700 -0.886 0.000 0.746 145 E HN 0.418 nan 8.360 nan 0.000 0.452 146 F N -0.224 119.728 119.950 0.004 0.000 2.678 146 F HA 0.236 4.763 4.527 -0.001 0.000 0.305 146 F C 0.329 176.133 175.800 0.007 0.000 1.090 146 F CA 0.070 58.075 58.000 0.008 0.000 1.272 146 F CB 0.300 39.308 39.000 0.014 0.000 1.060 146 F HN -0.136 nan 8.300 nan 0.000 0.576 147 D N 1.529 121.983 120.400 0.089 0.000 2.697 147 D HA -0.182 4.458 4.640 -0.000 0.000 0.238 147 D C -0.334 176.019 176.300 0.089 0.000 1.152 147 D CA 0.142 54.180 54.000 0.063 0.000 0.666 147 D CB -0.937 39.889 40.800 0.043 0.000 1.037 147 D HN -0.012 nan 8.370 nan 0.000 0.423 148 V N 1.186 121.167 119.914 0.113 0.000 2.673 148 V HA 0.108 4.228 4.120 -0.000 0.000 0.303 148 V C 1.418 177.544 176.094 0.053 0.000 1.046 148 V CA 0.283 62.642 62.300 0.097 0.000 1.126 148 V CB 1.069 32.954 31.823 0.104 0.000 0.934 148 V HN 0.551 nan 8.190 nan 0.000 0.487 149 S N 5.262 120.997 115.700 0.059 0.000 2.576 149 S HA 0.093 4.563 4.470 -0.000 0.000 0.272 149 S C 1.220 175.781 174.600 -0.065 0.000 1.352 149 S CA 0.096 58.312 58.200 0.027 0.000 1.021 149 S CB 0.435 63.725 63.200 0.151 0.000 0.887 149 S HN 0.788 nan 8.310 nan 0.000 0.542 150 M N 1.400 120.859 119.600 -0.235 0.000 2.144 150 M HA -0.176 4.303 4.480 -0.000 0.000 0.260 150 M C 1.269 177.365 176.300 -0.340 0.000 1.067 150 M CA 1.851 56.941 55.300 -0.350 0.000 1.095 150 M CB -0.447 31.808 32.600 -0.575 0.000 1.365 150 M HN 0.903 nan 8.290 nan 0.000 0.406 151 Y N -0.313 119.996 120.300 0.015 0.000 2.352 151 Y HA -0.190 4.360 4.550 0.001 0.000 0.292 151 Y C 1.757 177.665 175.900 0.014 0.000 1.136 151 Y CA 0.797 58.905 58.100 0.012 0.000 1.227 151 Y CB -0.176 38.291 38.460 0.010 0.000 0.991 151 Y HN 0.311 nan 8.280 nan 0.000 0.545 152 D N -1.361 119.113 120.400 0.122 0.000 2.449 152 D HA 0.162 4.801 4.640 -0.000 0.000 0.210 152 D C 1.985 178.316 176.300 0.051 0.000 1.094 152 D CA 0.630 54.683 54.000 0.087 0.000 0.846 152 D CB -0.019 40.833 40.800 0.086 0.000 1.003 152 D HN 0.220 nan 8.370 nan 0.000 0.504 153 A N 1.655 124.493 122.820 0.030 0.000 1.972 153 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 153 A C 1.852 179.454 177.584 0.030 0.000 1.169 153 A CA 1.718 53.770 52.037 0.026 0.000 0.635 153 A CB -0.892 18.111 19.000 0.005 0.000 0.810 153 A HN 0.405 nan 8.150 nan 0.000 0.446 154 N N -0.697 118.019 118.700 0.026 0.000 2.272 154 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 154 N C 1.421 176.953 175.510 0.035 0.000 1.014 154 N CA 1.781 54.849 53.050 0.030 0.000 0.870 154 N CB -0.409 38.095 38.487 0.029 0.000 0.975 154 N HN 0.294 nan 8.380 nan 0.000 0.433 155 M N 0.384 120.006 119.600 0.036 0.000 2.159 155 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 155 M C 1.871 178.191 176.300 0.034 0.000 1.063 155 M CA 0.710 56.030 55.300 0.033 0.000 1.110 155 M CB -0.815 31.802 32.600 0.028 0.000 1.374 155 M HN 0.144 nan 8.290 nan 0.000 0.411 156 V N 0.402 120.340 119.914 0.040 0.000 2.343 156 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 156 V C 2.502 178.627 176.094 0.051 0.000 1.051 156 V CA 1.837 64.166 62.300 0.049 0.000 1.036 156 V CB -0.868 30.995 31.823 0.065 0.000 0.654 156 V HN 0.346 nan 8.190 nan 0.000 0.451 157 K N 1.489 121.918 120.400 0.049 0.000 2.032 157 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 157 K C 2.042 178.675 176.600 0.053 0.000 1.048 157 K CA 2.064 58.382 56.287 0.051 0.000 0.927 157 K CB -0.892 31.637 32.500 0.049 0.000 0.712 157 K HN 0.376 nan 8.250 nan 0.000 0.441 158 A N 0.504 123.354 122.820 0.050 0.000 1.902 158 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 158 A C 2.404 180.016 177.584 0.047 0.000 1.181 158 A CA 2.116 54.184 52.037 0.052 0.000 0.623 158 A CB -1.135 17.891 19.000 0.043 0.000 0.818 158 A HN 0.449 nan 8.150 nan 0.000 0.443 159 A N -0.752 122.090 122.820 0.037 0.000 1.940 159 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 159 A C 2.210 179.810 177.584 0.026 0.000 1.176 159 A CA 1.929 53.984 52.037 0.029 0.000 0.631 159 A CB -0.688 18.326 19.000 0.024 0.000 0.814 159 A HN 0.381 nan 8.150 nan 0.000 0.446 160 V N -1.579 118.352 119.914 0.028 0.000 2.379 160 V HA -0.032 4.088 4.120 -0.000 0.000 0.243 160 V C 2.080 178.171 176.094 -0.006 0.000 1.035 160 V CA 1.733 64.039 62.300 0.009 0.000 1.035 160 V CB -0.195 31.643 31.823 0.025 0.000 0.673 160 V HN 0.485 nan 8.190 nan 0.000 0.457 161 L N -0.774 120.458 121.223 0.014 0.000 2.766 161 L HA 0.589 4.929 4.340 -0.000 0.000 0.242 161 L C 0.932 177.873 176.870 0.119 0.000 1.136 161 L CA 1.202 56.046 54.840 0.007 0.000 0.933 161 L CB 0.163 42.205 42.059 -0.028 0.000 1.241 161 L HN 0.453 nan 8.230 nan 0.000 0.522 162 G N 0.353 109.217 108.800 0.106 0.000 2.488 162 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.237 162 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.237 162 G C 0.698 175.679 174.900 0.134 0.000 1.209 162 G CA 0.181 45.353 45.100 0.120 0.000 0.929 162 G HN 0.204 nan 8.290 nan 0.000 0.578 163 R N -0.419 120.166 120.500 0.142 0.000 2.317 163 R HA 0.186 4.526 4.340 -0.000 0.000 0.208 163 R C 0.607 176.979 176.300 0.121 0.000 0.914 163 R CA -0.071 56.091 56.100 0.104 0.000 1.060 163 R CB -0.224 30.118 30.300 0.071 0.000 1.015 163 R HN 0.491 nan 8.270 nan 0.000 0.498 164 Y N 2.660 123.019 120.300 0.097 0.000 2.650 164 Y HA 0.075 4.625 4.550 -0.000 0.000 0.342 164 Y C -1.917 174.035 175.900 0.087 0.000 1.110 164 Y CA -1.269 56.901 58.100 0.116 0.000 1.438 164 Y CB 1.115 39.729 38.460 0.257 0.000 1.181 164 Y HN 0.075 nan 8.280 nan 0.000 0.526 165 P HA 0.021 nan 4.420 nan 0.000 0.323 165 P C 0.580 177.627 177.300 -0.422 0.000 1.344 165 P CA 0.130 62.557 63.100 -1.122 0.000 1.189 165 P CB 0.790 31.943 31.700 -0.913 0.000 1.622 166 Q N 2.497 122.172 119.800 -0.209 0.000 1.993 166 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 166 Q C 0.850 176.813 176.000 -0.062 0.000 0.984 166 Q CA 1.773 57.515 55.803 -0.101 0.000 0.837 166 Q CB -1.085 27.622 28.738 -0.052 0.000 0.902 166 Q HN 0.263 nan 8.270 nan 0.000 0.423 167 S N -1.056 114.636 115.700 -0.013 0.000 2.603 167 S HA 0.204 4.674 4.470 -0.000 0.000 0.268 167 S C 1.205 175.845 174.600 0.067 0.000 1.317 167 S CA -0.277 57.940 58.200 0.028 0.000 1.012 167 S CB 1.431 64.669 63.200 0.064 0.000 0.926 167 S HN 0.121 nan 8.310 nan 0.000 0.539 168 V N 1.038 120.988 119.914 0.060 0.000 2.453 168 V HA -0.019 4.101 4.120 -0.000 0.000 0.247 168 V C 1.319 177.472 176.094 0.099 0.000 1.048 168 V CA 1.483 63.838 62.300 0.092 0.000 1.049 168 V CB -0.882 30.952 31.823 0.018 0.000 0.672 168 V HN 0.828 nan 8.190 nan 0.000 0.457 169 E N -1.363 118.841 120.200 0.008 0.000 2.312 169 E HA 0.238 4.588 4.350 -0.000 0.000 0.259 169 E C -0.896 175.679 176.600 -0.042 0.000 1.122 169 E CA -0.622 55.681 56.400 -0.162 0.000 0.922 169 E CB 0.515 30.151 29.700 -0.106 0.000 1.109 169 E HN 0.442 nan 8.360 nan 0.000 0.442 170 Y N 1.393 121.716 120.300 0.037 0.000 2.603 170 Y HA 0.064 4.614 4.550 -0.000 0.000 0.341 170 Y C 0.479 176.414 175.900 0.059 0.000 1.272 170 Y CA -0.509 57.618 58.100 0.047 0.000 1.891 170 Y CB -0.410 38.035 38.460 -0.025 0.000 1.910 170 Y HN 0.206 nan 8.280 nan 0.000 0.432 171 M N 2.606 122.315 119.600 0.182 0.000 2.220 171 M HA 0.342 4.822 4.480 -0.000 0.000 0.343 171 M C 0.998 177.359 176.300 0.101 0.000 1.470 171 M CA 0.843 56.208 55.300 0.109 0.000 1.161 171 M CB 0.115 32.761 32.600 0.077 0.000 1.737 171 M HN 0.835 nan 8.290 nan 0.000 0.464 172 G N 3.111 111.961 108.800 0.082 0.000 2.157 172 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.239 172 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.239 172 G C 0.142 175.083 174.900 0.069 0.000 0.982 172 G CA 0.072 45.211 45.100 0.066 0.000 0.650 172 G HN 1.152 nan 8.290 nan 0.000 0.527 173 A N -0.183 122.692 122.820 0.092 0.000 2.466 173 A HA 0.555 4.875 4.320 -0.000 0.000 0.238 173 A C 0.992 178.598 177.584 0.036 0.000 1.074 173 A CA 0.621 52.700 52.037 0.070 0.000 0.774 173 A CB 0.199 19.260 19.000 0.101 0.000 1.015 173 A HN 0.332 nan 8.150 nan 0.000 0.498 174 N N 0.165 118.868 118.700 0.005 0.000 2.328 174 N HA 0.226 4.966 4.740 -0.000 0.000 0.247 174 N C -0.423 175.059 175.510 -0.046 0.000 1.165 174 N CA 0.211 53.252 53.050 -0.015 0.000 0.873 174 N CB 0.109 38.585 38.487 -0.019 0.000 1.125 174 N HN 0.756 nan 8.380 nan 0.000 0.513 175 I N -2.757 117.790 120.570 -0.038 0.000 2.892 175 I HA 0.911 5.081 4.170 -0.000 0.000 0.306 175 I C -0.956 175.166 176.117 0.009 0.000 1.078 175 I CA -1.132 60.140 61.300 -0.047 0.000 1.032 175 I CB 2.332 40.280 38.000 -0.085 0.000 1.229 175 I HN -0.230 nan 8.210 nan 0.000 0.435 176 A N 2.261 125.100 122.820 0.032 0.000 2.572 176 A HA 0.883 5.203 4.320 -0.000 0.000 0.295 176 A C -0.518 177.120 177.584 0.090 0.000 1.072 176 A CA -0.329 51.733 52.037 0.041 0.000 0.691 176 A CB 1.744 20.734 19.000 -0.017 0.000 1.291 176 A HN 0.952 nan 8.150 nan 0.000 0.404 177 T N -1.308 113.264 114.554 0.030 0.000 2.907 177 T HA 0.566 4.916 4.350 -0.000 0.000 0.290 177 T C 0.922 175.445 174.700 -0.294 0.000 1.066 177 T CA -0.631 61.481 62.100 0.019 0.000 1.012 177 T CB 1.305 70.240 68.868 0.113 0.000 1.184 177 T HN 0.432 nan 8.240 nan 0.000 0.522 178 M N -0.233 119.063 119.600 -0.505 0.000 2.288 178 M HA 0.162 4.642 4.480 -0.000 0.000 0.266 178 M C 0.076 176.251 176.300 -0.208 0.000 1.072 178 M CA 0.772 55.760 55.300 -0.521 0.000 1.132 178 M CB -0.150 32.024 32.600 -0.710 0.000 1.386 178 M HN 0.400 nan 8.290 nan 0.000 0.432 179 L N 0.627 121.735 121.223 -0.191 0.000 2.466 179 L HA 0.129 4.469 4.340 -0.000 0.000 0.257 179 L C 0.096 176.948 176.870 -0.031 0.000 1.189 179 L CA 0.604 55.339 54.840 -0.176 0.000 0.813 179 L CB 0.266 42.095 42.059 -0.383 0.000 1.118 179 L HN -0.020 nan 8.230 nan 0.000 0.471 180 D N -0.371 120.031 120.400 0.004 0.000 2.467 180 D HA 0.374 5.014 4.640 -0.000 0.000 0.245 180 D C -0.383 176.021 176.300 0.173 0.000 1.038 180 D CA -0.592 53.446 54.000 0.062 0.000 1.038 180 D CB 1.363 42.168 40.800 0.008 0.000 1.278 180 D HN 0.368 nan 8.370 nan 0.000 0.564 181 I N -1.161 119.448 120.570 0.065 0.000 2.892 181 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 181 I C -1.536 174.631 176.117 0.083 0.000 1.205 181 I CA -1.067 60.254 61.300 0.034 0.000 1.409 181 I CB 0.408 38.302 38.000 -0.176 0.000 1.367 181 I HN 0.187 nan 8.210 nan 0.000 0.597 182 P HA -0.111 nan 4.420 nan 0.000 0.223 182 P C 1.121 178.430 177.300 0.014 0.000 1.151 182 P CA 1.238 64.363 63.100 0.043 0.000 0.787 182 P CB 0.142 31.779 31.700 -0.105 0.000 0.788 183 Q N 0.238 120.025 119.800 -0.022 0.000 2.224 183 Q HA -0.050 4.290 4.340 -0.000 0.000 0.203 183 Q C 1.871 177.851 176.000 -0.033 0.000 0.970 183 Q CA 1.272 57.058 55.803 -0.028 0.000 0.865 183 Q CB -0.476 28.240 28.738 -0.037 0.000 0.922 183 Q HN 0.296 nan 8.270 nan 0.000 0.445 184 K N -0.286 120.096 120.400 -0.030 0.000 2.487 184 K HA 0.040 4.360 4.320 -0.000 0.000 0.192 184 K C -0.512 176.059 176.600 -0.047 0.000 1.027 184 K CA -0.193 56.065 56.287 -0.049 0.000 1.054 184 K CB 0.205 32.672 32.500 -0.054 0.000 0.824 184 K HN 0.058 nan 8.250 nan 0.000 0.510 185 L N 1.924 123.137 121.223 -0.016 0.000 2.499 185 L HA -0.066 4.273 4.340 -0.000 0.000 0.273 185 L C 1.549 178.335 176.870 -0.139 0.000 1.195 185 L CA 0.773 55.602 54.840 -0.018 0.000 0.882 185 L CB 0.459 42.551 42.059 0.054 0.000 1.133 185 L HN 0.083 nan 8.230 nan 0.000 0.483 186 E N 1.971 121.999 120.200 -0.287 0.000 2.150 186 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 186 E C 0.684 176.983 176.600 -0.502 0.000 0.985 186 E CA 0.989 57.126 56.400 -0.438 0.000 0.814 186 E CB 0.269 29.612 29.700 -0.595 0.000 0.752 186 E HN 0.784 nan 8.360 nan 0.000 0.466 187 G N 0.697 109.121 108.800 -0.628 0.000 2.692 187 G HA2 0.435 4.395 3.960 -0.000 0.000 0.291 187 G HA3 0.435 4.395 3.960 -0.000 0.000 0.291 187 G C -3.034 171.873 174.900 0.011 0.000 1.423 187 G CA -1.232 43.688 45.100 -0.300 0.000 0.843 187 G HN -0.232 nan 8.290 nan 0.000 0.486 188 P HA 0.293 nan 4.420 nan 0.000 0.266 188 P C 0.994 178.410 177.300 0.194 0.000 1.195 188 P CA 1.741 64.907 63.100 0.110 0.000 0.768 188 P CB 1.014 32.755 31.700 0.069 0.000 0.838 189 G N 1.164 110.061 108.800 0.163 0.000 2.157 189 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 189 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 189 G C 0.488 175.439 174.900 0.086 0.000 0.979 189 G CA -0.199 44.970 45.100 0.115 0.000 0.650 189 G HN 0.485 nan 8.290 nan 0.000 0.529 190 Y N 0.392 120.691 120.300 -0.001 0.000 2.457 190 Y HA 0.503 5.053 4.550 -0.000 0.000 0.263 190 Y C 2.640 178.522 175.900 -0.030 0.000 1.164 190 Y CA 1.117 59.203 58.100 -0.023 0.000 1.274 190 Y CB 0.190 38.632 38.460 -0.030 0.000 1.097 190 Y HN 0.392 nan 8.280 nan 0.000 0.523 191 A N -0.178 122.694 122.820 0.087 0.000 1.969 191 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 191 A C 1.930 179.444 177.584 -0.116 0.000 1.169 191 A CA 1.275 53.323 52.037 0.017 0.000 0.635 191 A CB -0.761 18.269 19.000 0.050 0.000 0.810 191 A HN 0.462 nan 8.150 nan 0.000 0.445 192 L N -1.124 120.025 121.223 -0.124 0.000 2.552 192 L HA -0.008 4.332 4.340 -0.000 0.000 0.227 192 L C 2.336 179.123 176.870 -0.138 0.000 1.146 192 L CA 0.343 55.090 54.840 -0.155 0.000 0.858 192 L CB -0.261 41.718 42.059 -0.134 0.000 0.969 192 L HN 0.353 nan 8.230 nan 0.000 0.451 193 R N -0.626 119.802 120.500 -0.119 0.000 2.254 193 R HA 0.028 4.368 4.340 -0.000 0.000 0.195 193 R C 0.736 177.007 176.300 -0.049 0.000 0.957 193 R CA 0.067 56.104 56.100 -0.105 0.000 1.024 193 R CB -0.060 30.149 30.300 -0.152 0.000 0.952 193 R HN 0.105 nan 8.270 nan 0.000 0.484 194 N N 1.466 120.143 118.700 -0.038 0.000 3.250 194 N HA 0.165 4.905 4.740 -0.000 0.000 0.307 194 N C -1.165 174.303 175.510 -0.071 0.000 1.355 194 N CA 0.059 53.089 53.050 -0.033 0.000 1.192 194 N CB -0.037 38.446 38.487 -0.007 0.000 1.478 194 N HN 0.101 nan 8.380 nan 0.000 0.543 195 I N 1.424 121.941 120.570 -0.088 0.000 2.411 195 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 195 I C 0.115 176.153 176.117 -0.131 0.000 1.012 195 I CA -0.991 60.253 61.300 -0.094 0.000 1.119 195 I CB 1.440 39.368 38.000 -0.120 0.000 1.261 195 I HN 0.067 nan 8.210 nan 0.000 0.448 196 M N 5.675 125.128 119.600 -0.244 0.000 2.251 196 M HA 0.020 4.500 4.480 -0.000 0.000 0.343 196 M C 0.876 177.037 176.300 -0.231 0.000 1.245 196 M CA 0.616 55.708 55.300 -0.347 0.000 1.061 196 M CB 1.018 33.160 32.600 -0.763 0.000 1.723 196 M HN 0.493 nan 8.290 nan 0.000 0.449 197 V N 4.072 123.903 119.914 -0.138 0.000 2.278 197 V HA -0.362 3.758 4.120 -0.000 0.000 0.251 197 V C 1.867 177.927 176.094 -0.057 0.000 1.062 197 V CA 2.278 64.534 62.300 -0.073 0.000 1.038 197 V CB -0.972 30.835 31.823 -0.027 0.000 0.646 197 V HN 0.891 nan 8.190 nan 0.000 0.447 198 N N -0.763 117.888 118.700 -0.082 0.000 2.205 198 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 198 N C 1.687 177.232 175.510 0.058 0.000 1.015 198 N CA 1.375 54.414 53.050 -0.017 0.000 0.862 198 N CB -0.456 38.023 38.487 -0.014 0.000 0.986 198 N HN 0.590 nan 8.380 nan 0.000 0.429 199 H N -0.178 118.850 119.070 -0.070 0.000 2.389 199 H HA 0.080 4.636 4.556 -0.000 0.000 0.299 199 H C 2.186 177.449 175.328 -0.110 0.000 1.081 199 H CA 0.481 56.457 56.048 -0.120 0.000 1.345 199 H CB -0.547 29.094 29.762 -0.202 0.000 1.393 199 H HN -0.023 nan 8.280 nan 0.000 0.520 200 V N 0.298 120.230 119.914 0.031 0.000 2.343 200 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 200 V C 2.609 178.718 176.094 0.026 0.000 1.051 200 V CA 1.361 63.660 62.300 -0.002 0.000 1.036 200 V CB -0.563 31.245 31.823 -0.025 0.000 0.654 200 V HN 0.202 nan 8.190 nan 0.000 0.451 201 V N 0.021 119.954 119.914 0.032 0.000 2.453 201 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 201 V C 2.632 178.758 176.094 0.053 0.000 1.048 201 V CA 1.649 63.973 62.300 0.040 0.000 1.049 201 V CB -0.908 30.937 31.823 0.036 0.000 0.672 201 V HN 0.544 nan 8.190 nan 0.000 0.457 202 A N 0.285 123.143 122.820 0.063 0.000 1.877 202 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 202 A C 2.409 180.042 177.584 0.081 0.000 1.186 202 A CA 2.165 54.244 52.037 0.069 0.000 0.620 202 A CB -0.807 18.238 19.000 0.075 0.000 0.822 202 A HN 0.555 nan 8.150 nan 0.000 0.443 203 A N -0.539 122.333 122.820 0.087 0.000 1.969 203 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 203 A C 2.167 179.832 177.584 0.135 0.000 1.169 203 A CA 2.114 54.236 52.037 0.142 0.000 0.635 203 A CB -1.095 17.998 19.000 0.155 0.000 0.810 203 A HN 0.784 nan 8.150 nan 0.000 0.445 204 T N -2.506 112.108 114.554 0.100 0.000 3.188 204 T HA 0.400 4.750 4.350 -0.000 0.000 0.250 204 T C 0.513 175.256 174.700 0.072 0.000 1.077 204 T CA 0.204 62.358 62.100 0.090 0.000 0.967 204 T CB -0.760 68.153 68.868 0.074 0.000 1.006 204 T HN 0.549 nan 8.240 nan 0.000 0.552 205 L N 0.656 121.921 121.223 0.069 0.000 3.739 205 L HA -0.278 4.061 4.340 -0.000 0.000 0.442 205 L C 0.693 177.591 176.870 0.046 0.000 1.241 205 L CA 0.558 55.431 54.840 0.056 0.000 0.819 205 L CB -2.000 40.091 42.059 0.054 0.000 1.679 205 L HN 0.498 nan 8.230 nan 0.000 0.889 206 K N -1.870 118.557 120.400 0.045 0.000 3.193 206 K HA -0.236 4.084 4.320 -0.000 0.000 0.294 206 K C 0.566 177.186 176.600 0.035 0.000 1.185 206 K CA 1.196 57.505 56.287 0.037 0.000 0.866 206 K CB -0.978 31.541 32.500 0.032 0.000 1.227 206 K HN 0.604 nan 8.250 nan 0.000 0.467 207 N N 1.459 120.183 118.700 0.040 0.000 2.416 207 N HA 0.035 4.775 4.740 -0.000 0.000 0.265 207 N C 0.622 176.154 175.510 0.036 0.000 1.195 207 N CA 0.726 53.800 53.050 0.039 0.000 0.943 207 N CB 0.976 39.491 38.487 0.047 0.000 1.115 207 N HN 0.071 nan 8.380 nan 0.000 0.481 208 T N 4.363 118.934 114.554 0.028 0.000 2.674 208 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 208 T C 1.951 176.665 174.700 0.024 0.000 1.039 208 T CA 1.036 63.148 62.100 0.020 0.000 1.150 208 T CB -0.026 68.846 68.868 0.006 0.000 0.864 208 T HN 0.467 nan 8.240 nan 0.000 0.427 209 L N 0.786 122.029 121.223 0.035 0.000 2.141 209 L HA -0.103 4.236 4.340 -0.000 0.000 0.209 209 L C 3.017 179.912 176.870 0.041 0.000 1.094 209 L CA 0.940 55.806 54.840 0.043 0.000 0.763 209 L CB -0.433 41.670 42.059 0.074 0.000 0.908 209 L HN 0.199 nan 8.230 nan 0.000 0.437 210 Q N -0.378 119.450 119.800 0.047 0.000 2.079 210 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 210 Q C 2.451 178.478 176.000 0.045 0.000 0.974 210 Q CA 1.583 57.417 55.803 0.053 0.000 0.840 210 Q CB -0.399 28.378 28.738 0.065 0.000 0.898 210 Q HN 0.520 nan 8.270 nan 0.000 0.430 211 A N 1.352 124.194 122.820 0.037 0.000 1.908 211 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 211 A C 2.362 179.952 177.584 0.011 0.000 1.181 211 A CA 2.044 54.097 52.037 0.026 0.000 0.627 211 A CB -0.725 18.290 19.000 0.024 0.000 0.818 211 A HN 0.365 nan 8.150 nan 0.000 0.445 212 A N -0.185 122.640 122.820 0.008 0.000 1.902 212 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 212 A C 2.523 180.103 177.584 -0.007 0.000 1.181 212 A CA 2.196 54.230 52.037 -0.005 0.000 0.623 212 A CB -1.058 17.939 19.000 -0.006 0.000 0.818 212 A HN 1.076 nan 8.150 nan 0.000 0.443 213 A N -0.517 122.308 122.820 0.008 0.000 1.877 213 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 213 A C 2.147 179.734 177.584 0.005 0.000 1.186 213 A CA 1.813 53.856 52.037 0.009 0.000 0.620 213 A CB -0.666 18.351 19.000 0.028 0.000 0.822 213 A HN 0.708 nan 8.150 nan 0.000 0.443 214 L N -0.252 120.979 121.223 0.014 0.000 2.056 214 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 214 L C 2.586 179.439 176.870 -0.029 0.000 1.078 214 L CA 2.584 57.427 54.840 0.006 0.000 0.749 214 L CB -0.848 41.221 42.059 0.017 0.000 0.901 214 L HN 0.350 nan 8.230 nan 0.000 0.433 215 S N -1.613 114.067 115.700 -0.033 0.000 2.368 215 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 215 S C 1.870 176.430 174.600 -0.067 0.000 1.030 215 S CA 1.842 60.010 58.200 -0.054 0.000 0.999 215 S CB -0.421 62.750 63.200 -0.048 0.000 0.844 215 S HN 0.671 nan 8.310 nan 0.000 0.459 216 T N 2.212 116.730 114.554 -0.060 0.000 2.777 216 T HA 0.054 4.403 4.350 -0.000 0.000 0.266 216 T C 1.726 176.388 174.700 -0.064 0.000 1.040 216 T CA 1.398 63.451 62.100 -0.078 0.000 1.141 216 T CB -0.356 68.471 68.868 -0.069 0.000 0.868 216 T HN 0.384 nan 8.240 nan 0.000 0.444 217 I N 0.745 121.290 120.570 -0.042 0.000 2.179 217 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 217 I C 2.245 178.334 176.117 -0.047 0.000 1.088 217 I CA 1.261 62.542 61.300 -0.032 0.000 1.357 217 I CB -0.383 37.606 38.000 -0.017 0.000 1.051 217 I HN 0.181 nan 8.210 nan 0.000 0.409 218 L N -0.133 121.051 121.223 -0.065 0.000 2.027 218 L HA -0.175 4.164 4.340 -0.000 0.000 0.206 218 L C 2.675 179.490 176.870 -0.092 0.000 1.074 218 L CA 1.196 55.984 54.840 -0.086 0.000 0.745 218 L CB -0.674 41.321 42.059 -0.107 0.000 0.898 218 L HN 0.215 nan 8.230 nan 0.000 0.433 219 E N 0.040 120.180 120.200 -0.100 0.000 2.031 219 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 219 E C 2.256 178.791 176.600 -0.108 0.000 0.994 219 E CA 1.169 57.495 56.400 -0.123 0.000 0.800 219 E CB -0.167 29.451 29.700 -0.137 0.000 0.752 219 E HN 0.484 nan 8.360 nan 0.000 0.447 220 Q N -0.137 119.621 119.800 -0.070 0.000 2.230 220 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 220 Q C 2.134 178.215 176.000 0.135 0.000 0.963 220 Q CA 0.855 56.662 55.803 0.007 0.000 0.866 220 Q CB -0.320 28.444 28.738 0.042 0.000 0.931 220 Q HN 0.250 nan 8.270 nan 0.000 0.452 221 T N 1.384 115.977 114.554 0.066 0.000 2.737 221 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 221 T C 1.906 176.651 174.700 0.075 0.000 1.038 221 T CA 1.376 63.525 62.100 0.082 0.000 1.144 221 T CB -0.220 68.638 68.868 -0.018 0.000 0.866 221 T HN 0.400 nan 8.240 nan 0.000 0.434 222 A N 2.229 125.029 122.820 -0.033 0.000 1.948 222 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 222 A C 2.271 179.775 177.584 -0.134 0.000 1.177 222 A CA 1.602 53.576 52.037 -0.105 0.000 0.636 222 A CB -0.655 18.227 19.000 -0.195 0.000 0.815 222 A HN 0.338 nan 8.150 nan 0.000 0.449 223 M N -1.632 117.872 119.600 -0.159 0.000 2.202 223 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 223 M C 1.908 178.001 176.300 -0.346 0.000 1.063 223 M CA 1.217 56.324 55.300 -0.321 0.000 1.097 223 M CB -1.552 30.735 32.600 -0.522 0.000 1.382 223 M HN 0.457 nan 8.290 nan 0.000 0.413 224 F N 0.665 120.519 119.950 -0.160 0.000 2.128 224 F HA -0.130 4.397 4.527 -0.000 0.000 0.295 224 F C 2.598 178.359 175.800 -0.064 0.000 1.100 224 F CA 1.496 59.441 58.000 -0.091 0.000 1.260 224 F CB -0.597 38.375 39.000 -0.047 0.000 1.009 224 F HN 0.250 nan 8.300 nan 0.000 0.476 225 E N 0.127 120.393 120.200 0.110 0.000 2.153 225 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 225 E C 2.046 178.653 176.600 0.013 0.000 0.988 225 E CA 1.201 57.634 56.400 0.054 0.000 0.811 225 E CB -0.150 29.568 29.700 0.030 0.000 0.746 225 E HN 0.370 nan 8.360 nan 0.000 0.466 226 M N -1.240 118.331 119.600 -0.048 0.000 2.562 226 M HA 0.063 4.543 4.480 -0.000 0.000 0.257 226 M C 1.445 177.717 176.300 -0.048 0.000 1.099 226 M CA 0.954 56.223 55.300 -0.052 0.000 1.099 226 M CB 0.619 33.138 32.600 -0.134 0.000 1.427 226 M HN 0.382 nan 8.290 nan 0.000 0.489 227 G N 0.066 108.827 108.800 -0.064 0.000 2.176 227 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.253 227 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.253 227 G C 0.487 175.314 174.900 -0.122 0.000 0.979 227 G CA 0.502 45.569 45.100 -0.056 0.000 0.641 227 G HN 0.390 nan 8.290 nan 0.000 0.530 228 D N 0.618 120.879 120.400 -0.232 0.000 2.178 228 D HA 0.177 4.817 4.640 -0.000 0.000 0.201 228 D C 2.315 178.386 176.300 -0.380 0.000 0.980 228 D CA 1.454 55.265 54.000 -0.316 0.000 0.842 228 D CB -0.320 40.260 40.800 -0.367 0.000 0.948 228 D HN 0.815 nan 8.370 nan 0.000 0.472 229 A N 0.583 123.012 122.820 -0.651 0.000 2.648 229 A HA 0.327 4.647 4.320 -0.000 0.000 0.269 229 A C 0.119 177.520 177.584 -0.305 0.000 1.392 229 A CA -0.207 51.417 52.037 -0.689 0.000 1.019 229 A CB -0.131 17.815 19.000 -1.757 0.000 1.009 229 A HN -0.048 nan 8.150 nan 0.000 0.565 230 V N -0.500 119.405 119.914 -0.014 0.000 2.513 230 V HA 0.708 4.828 4.120 -0.000 0.000 0.299 230 V C 1.199 177.400 176.094 0.177 0.000 1.035 230 V CA 0.361 62.720 62.300 0.099 0.000 0.889 230 V CB 0.685 32.562 31.823 0.090 0.000 0.988 230 V HN 1.117 nan 8.190 nan 0.000 0.440 231 G N 4.293 113.176 108.800 0.138 0.000 2.543 231 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.286 231 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.286 231 G C 1.167 176.066 174.900 -0.002 0.000 1.153 231 G CA 0.460 45.605 45.100 0.077 0.000 0.968 231 G HN 1.563 nan 8.290 nan 0.000 0.544 232 A N -0.759 121.907 122.820 -0.258 0.000 2.024 232 A HA 0.295 4.615 4.320 -0.000 0.000 0.220 232 A C 2.123 179.423 177.584 -0.474 0.000 1.164 232 A CA 2.508 54.241 52.037 -0.506 0.000 0.643 232 A CB -0.455 17.989 19.000 -0.927 0.000 0.806 232 A HN 0.919 nan 8.150 nan 0.000 0.451 233 F N -1.049 118.973 119.950 0.121 0.000 2.746 233 F HA 0.181 4.708 4.527 -0.000 0.000 0.297 233 F C 1.939 177.859 175.800 0.199 0.000 1.113 233 F CA 0.404 58.505 58.000 0.168 0.000 1.367 233 F CB -0.025 39.105 39.000 0.217 0.000 1.111 233 F HN 0.268 nan 8.300 nan 0.000 0.590 234 E N 1.537 121.889 120.200 0.254 0.000 2.049 234 E HA -0.292 4.057 4.350 -0.000 0.000 0.198 234 E C 2.437 179.102 176.600 0.108 0.000 1.007 234 E CA 1.551 58.073 56.400 0.205 0.000 0.809 234 E CB -0.045 29.854 29.700 0.331 0.000 0.749 234 E HN 0.350 nan 8.360 nan 0.000 0.450 235 R N 0.044 120.453 120.500 -0.151 0.000 2.081 235 R HA -0.142 4.197 4.340 -0.000 0.000 0.235 235 R C 2.461 178.683 176.300 -0.130 0.000 1.131 235 R CA 1.612 57.412 56.100 -0.500 0.000 0.960 235 R CB -0.223 29.553 30.300 -0.873 0.000 0.856 235 R HN 0.272 nan 8.270 nan 0.000 0.436 236 M N -0.156 119.442 119.600 -0.002 0.000 2.108 236 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 236 M C 1.902 178.244 176.300 0.071 0.000 1.066 236 M CA 1.686 57.008 55.300 0.035 0.000 1.107 236 M CB -0.239 32.393 32.600 0.054 0.000 1.356 236 M HN 0.370 nan 8.290 nan 0.000 0.406 237 H N -0.305 118.856 119.070 0.153 0.000 2.389 237 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 237 H C 2.131 177.528 175.328 0.115 0.000 1.081 237 H CA 1.479 57.592 56.048 0.107 0.000 1.345 237 H CB -0.243 29.494 29.762 -0.040 0.000 1.393 237 H HN 0.403 nan 8.280 nan 0.000 0.520 238 L N 0.360 121.728 121.223 0.242 0.000 2.027 238 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 238 L C 2.666 179.625 176.870 0.149 0.000 1.074 238 L CA 0.698 55.661 54.840 0.204 0.000 0.745 238 L CB -0.456 41.707 42.059 0.173 0.000 0.898 238 L HN 0.153 nan 8.230 nan 0.000 0.433 239 L N -0.370 120.936 121.223 0.139 0.000 2.079 239 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 239 L C 2.648 179.684 176.870 0.276 0.000 1.081 239 L CA 1.400 56.382 54.840 0.236 0.000 0.752 239 L CB -1.168 41.002 42.059 0.185 0.000 0.896 239 L HN 0.348 nan 8.230 nan 0.000 0.433 240 G N 0.199 109.137 108.800 0.229 0.000 2.421 240 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 240 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 240 G C 1.556 176.491 174.900 0.059 0.000 1.171 240 G CA 0.856 46.096 45.100 0.233 0.000 0.775 240 G HN 0.248 nan 8.290 nan 0.000 0.543 241 L N 1.473 122.710 121.223 0.023 0.000 2.017 241 L HA 0.136 4.476 4.340 -0.000 0.000 0.208 241 L C 3.016 179.891 176.870 0.008 0.000 1.073 241 L CA 2.297 57.138 54.840 0.001 0.000 0.745 241 L CB -0.918 41.165 42.059 0.040 0.000 0.894 241 L HN 0.240 nan 8.230 nan 0.000 0.432 242 A N -1.172 121.660 122.820 0.021 0.000 1.845 242 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 242 A C 2.186 179.668 177.584 -0.170 0.000 1.195 242 A CA 2.152 54.133 52.037 -0.093 0.000 0.616 242 A CB -1.284 17.641 19.000 -0.125 0.000 0.832 242 A HN 0.572 nan 8.150 nan 0.000 0.443 243 Y N -0.937 119.368 120.300 0.009 0.000 2.286 243 Y HA -0.080 4.469 4.550 -0.000 0.000 0.293 243 Y C 2.711 178.584 175.900 -0.044 0.000 1.124 243 Y CA 1.672 59.755 58.100 -0.029 0.000 1.178 243 Y CB -0.039 38.400 38.460 -0.035 0.000 1.010 243 Y HN 0.450 nan 8.280 nan 0.000 0.536 244 Q N -0.946 118.919 119.800 0.109 0.000 2.204 244 Q HA 0.019 4.358 4.340 -0.000 0.000 0.198 244 Q C 2.073 178.070 176.000 -0.004 0.000 0.946 244 Q CA 1.090 56.916 55.803 0.038 0.000 0.859 244 Q CB 0.005 28.773 28.738 0.050 0.000 0.946 244 Q HN 0.477 nan 8.270 nan 0.000 0.474 245 G N -0.576 108.216 108.800 -0.014 0.000 2.784 245 G HA2 0.096 4.056 3.960 -0.000 0.000 0.208 245 G HA3 0.096 4.056 3.960 -0.000 0.000 0.208 245 G C 1.019 175.910 174.900 -0.015 0.000 1.120 245 G CA -0.183 44.903 45.100 -0.022 0.000 0.774 245 G HN 0.166 nan 8.290 nan 0.000 0.528 246 M N 0.841 120.424 119.600 -0.028 0.000 2.475 246 M HA 0.230 4.710 4.480 -0.000 0.000 0.283 246 M C 0.748 177.029 176.300 -0.032 0.000 1.165 246 M CA -0.287 54.995 55.300 -0.029 0.000 0.976 246 M CB 0.234 32.805 32.600 -0.048 0.000 1.428 246 M HN 0.141 nan 8.290 nan 0.000 0.495 247 N N 2.461 121.144 118.700 -0.029 0.000 2.708 247 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 247 N C -0.337 175.121 175.510 -0.087 0.000 1.017 247 N CA 0.722 53.752 53.050 -0.033 0.000 0.742 247 N CB -0.543 37.958 38.487 0.023 0.000 0.943 247 N HN 0.546 nan 8.380 nan 0.000 0.539 248 A N 0.594 123.291 122.820 -0.205 0.000 2.540 248 A HA 0.280 4.600 4.320 -0.000 0.000 0.239 248 A C 1.050 178.485 177.584 -0.248 0.000 1.061 248 A CA 0.725 52.564 52.037 -0.331 0.000 0.758 248 A CB 0.134 18.625 19.000 -0.849 0.000 0.991 248 A HN 0.569 nan 8.150 nan 0.000 0.502 249 D N 0.146 120.520 120.400 -0.042 0.000 3.077 249 D HA -0.214 4.426 4.640 -0.000 0.000 0.217 249 D C 0.497 176.590 176.300 -0.345 0.000 1.162 249 D CA 1.856 55.863 54.000 0.011 0.000 0.943 249 D CB -1.504 39.368 40.800 0.121 0.000 1.122 249 D HN 0.911 nan 8.370 nan 0.000 0.413 250 N N -1.608 116.690 118.700 -0.670 0.000 2.714 250 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 250 N C 0.862 176.221 175.510 -0.251 0.000 1.117 250 N CA 1.006 53.631 53.050 -0.708 0.000 0.719 250 N CB -0.945 36.760 38.487 -1.303 0.000 1.081 250 N HN 0.419 nan 8.380 nan 0.000 0.557 251 L N -0.682 120.449 121.223 -0.152 0.000 2.027 251 L HA 0.058 4.398 4.340 -0.000 0.000 0.206 251 L C 1.950 178.781 176.870 -0.064 0.000 1.074 251 L CA 1.670 56.446 54.840 -0.106 0.000 0.745 251 L CB -0.783 41.194 42.059 -0.137 0.000 0.898 251 L HN 0.135 nan 8.230 nan 0.000 0.433 252 V N -0.384 119.506 119.914 -0.039 0.000 2.255 252 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 252 V C 2.383 178.474 176.094 -0.005 0.000 1.051 252 V CA 2.400 64.683 62.300 -0.028 0.000 1.018 252 V CB -0.861 30.953 31.823 -0.016 0.000 0.641 252 V HN 0.529 nan 8.190 nan 0.000 0.445 253 F N 1.053 120.932 119.950 -0.118 0.000 2.126 253 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 253 F C 2.243 177.988 175.800 -0.092 0.000 1.096 253 F CA 2.120 60.059 58.000 -0.101 0.000 1.255 253 F CB -0.188 38.735 39.000 -0.128 0.000 0.997 253 F HN 0.215 nan 8.300 nan 0.000 0.479 254 D N 0.262 120.745 120.400 0.138 0.000 2.178 254 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 254 D C 2.380 178.674 176.300 -0.011 0.000 0.974 254 D CA 1.121 55.162 54.000 0.069 0.000 0.841 254 D CB -0.342 40.474 40.800 0.027 0.000 0.953 254 D HN 0.322 nan 8.370 nan 0.000 0.478 255 L N 0.086 121.290 121.223 -0.032 0.000 2.056 255 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 255 L C 2.467 179.299 176.870 -0.064 0.000 1.078 255 L CA 0.537 55.355 54.840 -0.037 0.000 0.749 255 L CB -0.310 41.729 42.059 -0.033 0.000 0.901 255 L HN -0.062 nan 8.230 nan 0.000 0.433 256 V N -0.015 119.828 119.914 -0.118 0.000 2.358 256 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 256 V C 2.557 178.550 176.094 -0.168 0.000 1.047 256 V CA 1.778 63.983 62.300 -0.160 0.000 1.035 256 V CB -0.497 31.182 31.823 -0.241 0.000 0.658 256 V HN 0.414 nan 8.190 nan 0.000 0.452 257 K N 0.320 120.601 120.400 -0.198 0.000 2.026 257 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 257 K C 2.129 178.692 176.600 -0.062 0.000 1.048 257 K CA 1.550 57.752 56.287 -0.141 0.000 0.929 257 K CB -0.329 32.127 32.500 -0.074 0.000 0.713 257 K HN 0.438 nan 8.250 nan 0.000 0.439 258 A N 0.747 123.544 122.820 -0.039 0.000 2.121 258 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 258 A C 1.327 178.900 177.584 -0.017 0.000 1.154 258 A CA 1.289 53.316 52.037 -0.016 0.000 0.679 258 A CB -0.112 18.886 19.000 -0.003 0.000 0.795 258 A HN 0.383 nan 8.150 nan 0.000 0.458 259 N N -1.602 117.080 118.700 -0.030 0.000 2.143 259 N HA 0.042 4.782 4.740 -0.000 0.000 0.222 259 N C 1.501 176.994 175.510 -0.029 0.000 1.264 259 N CA 0.735 53.773 53.050 -0.020 0.000 0.897 259 N CB 0.558 39.040 38.487 -0.009 0.000 1.092 259 N HN 0.391 nan 8.380 nan 0.000 0.516 260 G N 1.594 110.365 108.800 -0.048 0.000 2.422 260 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 260 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 260 G C 1.758 176.639 174.900 -0.033 0.000 1.140 260 G CA 0.695 45.764 45.100 -0.052 0.000 0.775 260 G HN 0.083 nan 8.290 nan 0.000 0.545 261 K N 0.555 120.940 120.400 -0.025 0.000 2.031 261 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 261 K C 1.693 178.287 176.600 -0.010 0.000 1.049 261 K CA 1.096 57.374 56.287 -0.016 0.000 0.939 261 K CB -0.074 32.419 32.500 -0.011 0.000 0.717 261 K HN 0.421 nan 8.250 nan 0.000 0.438 262 E N -0.507 119.689 120.200 -0.007 0.000 2.676 262 E HA 0.156 4.506 4.350 -0.000 0.000 0.225 262 E C 0.464 177.065 176.600 0.001 0.000 0.944 262 E CA -0.259 56.140 56.400 -0.002 0.000 1.156 262 E CB 1.126 30.826 29.700 0.000 0.000 1.117 262 E HN 0.149 nan 8.360 nan 0.000 0.523 263 G N 1.203 110.003 108.800 -0.000 0.000 2.562 263 G HA2 0.420 4.380 3.960 -0.000 0.000 0.275 263 G HA3 0.420 4.380 3.960 -0.000 0.000 0.275 263 G C 0.165 175.072 174.900 0.012 0.000 1.196 263 G CA 0.100 45.203 45.100 0.006 0.000 0.908 263 G HN 0.064 nan 8.290 nan 0.000 0.524 264 T N -3.698 110.870 114.554 0.023 0.000 2.804 264 T HA 0.386 4.736 4.350 -0.000 0.000 0.290 264 T C 1.223 175.956 174.700 0.055 0.000 1.099 264 T CA -0.092 62.028 62.100 0.032 0.000 1.011 264 T CB 1.153 70.038 68.868 0.029 0.000 1.291 264 T HN 0.251 nan 8.240 nan 0.000 0.523 265 V N 1.138 121.097 119.914 0.075 0.000 2.282 265 V HA -0.057 4.063 4.120 -0.000 0.000 0.249 265 V C 2.940 179.109 176.094 0.124 0.000 1.057 265 V CA 2.652 65.028 62.300 0.127 0.000 1.032 265 V CB -1.534 30.384 31.823 0.158 0.000 0.645 265 V HN 1.103 nan 8.190 nan 0.000 0.447 266 G N 0.083 108.932 108.800 0.081 0.000 2.432 266 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 266 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 266 G C 1.832 176.764 174.900 0.052 0.000 1.135 266 G CA 1.353 46.489 45.100 0.059 0.000 0.767 266 G HN 0.660 nan 8.290 nan 0.000 0.550 267 S N 0.266 115.995 115.700 0.049 0.000 2.387 267 S HA -0.059 4.410 4.470 -0.000 0.000 0.226 267 S C 2.275 176.905 174.600 0.051 0.000 1.026 267 S CA 1.170 59.394 58.200 0.041 0.000 0.972 267 S CB -0.428 62.790 63.200 0.029 0.000 0.814 267 S HN 0.100 nan 8.310 nan 0.000 0.477 268 V N 2.603 122.560 119.914 0.071 0.000 2.287 268 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 268 V C 2.463 178.633 176.094 0.126 0.000 1.053 268 V CA 2.010 64.366 62.300 0.094 0.000 1.027 268 V CB -0.898 30.993 31.823 0.113 0.000 0.646 268 V HN 0.473 nan 8.190 nan 0.000 0.447 269 I N 0.557 121.207 120.570 0.134 0.000 2.113 269 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 269 I C 2.692 178.833 176.117 0.040 0.000 1.064 269 I CA 1.917 63.248 61.300 0.052 0.000 1.320 269 I CB -0.686 37.275 38.000 -0.066 0.000 1.028 269 I HN 0.313 nan 8.210 nan 0.000 0.406 270 A N 0.239 123.079 122.820 0.035 0.000 1.908 270 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 270 A C 1.955 179.557 177.584 0.030 0.000 1.181 270 A CA 2.268 54.319 52.037 0.024 0.000 0.627 270 A CB -0.645 18.369 19.000 0.024 0.000 0.818 270 A HN 0.389 nan 8.150 nan 0.000 0.445 271 D N -0.357 120.068 120.400 0.041 0.000 2.144 271 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 271 D C 1.894 178.227 176.300 0.056 0.000 0.978 271 D CA 0.696 54.720 54.000 0.041 0.000 0.833 271 D CB -0.319 40.502 40.800 0.035 0.000 0.961 271 D HN 0.301 nan 8.370 nan 0.000 0.470 272 L N 0.970 122.239 121.223 0.077 0.000 2.017 272 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 272 L C 2.139 179.092 176.870 0.139 0.000 1.073 272 L CA 1.279 56.183 54.840 0.107 0.000 0.745 272 L CB -0.699 41.441 42.059 0.134 0.000 0.894 272 L HN -0.074 nan 8.230 nan 0.000 0.432 273 V N 0.498 120.469 119.914 0.096 0.000 2.332 273 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 273 V C 2.582 178.659 176.094 -0.028 0.000 1.055 273 V CA 1.937 64.249 62.300 0.021 0.000 1.038 273 V CB -0.590 31.164 31.823 -0.115 0.000 0.651 273 V HN 0.468 nan 8.190 nan 0.000 0.450 274 E N -0.129 120.069 120.200 -0.002 0.000 2.058 274 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 274 E C 2.423 179.050 176.600 0.046 0.000 0.997 274 E CA 1.488 57.894 56.400 0.009 0.000 0.801 274 E CB -0.204 29.509 29.700 0.022 0.000 0.746 274 E HN 0.335 nan 8.360 nan 0.000 0.450 275 R N 1.165 121.715 120.500 0.084 0.000 2.081 275 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 275 R C 1.944 178.371 176.300 0.213 0.000 1.131 275 R CA 1.755 57.935 56.100 0.135 0.000 0.960 275 R CB -0.745 29.626 30.300 0.120 0.000 0.856 275 R HN 0.142 nan 8.270 nan 0.000 0.436 276 A N 0.331 123.292 122.820 0.236 0.000 1.933 276 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 276 A C 2.302 179.887 177.584 0.001 0.000 1.175 276 A CA 1.373 53.496 52.037 0.143 0.000 0.628 276 A CB -0.533 18.603 19.000 0.227 0.000 0.814 276 A HN 0.361 nan 8.150 nan 0.000 0.444 277 L N -0.749 120.466 121.223 -0.013 0.000 2.027 277 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 277 L C 2.725 179.604 176.870 0.015 0.000 1.074 277 L CA 1.855 56.682 54.840 -0.022 0.000 0.745 277 L CB -0.457 41.588 42.059 -0.024 0.000 0.898 277 L HN 0.631 nan 8.230 nan 0.000 0.433 278 E N 0.283 120.507 120.200 0.040 0.000 2.085 278 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 278 E C 1.152 177.786 176.600 0.056 0.000 0.994 278 E CA 1.702 58.133 56.400 0.051 0.000 0.801 278 E CB 0.052 29.791 29.700 0.064 0.000 0.743 278 E HN 0.435 nan 8.360 nan 0.000 0.453 279 D N -0.916 119.529 120.400 0.075 0.000 2.363 279 D HA 0.057 4.697 4.640 -0.000 0.000 0.226 279 D C 1.058 177.359 176.300 0.002 0.000 1.020 279 D CA 0.997 55.038 54.000 0.069 0.000 0.892 279 D CB 0.374 41.266 40.800 0.153 0.000 0.900 279 D HN 0.442 nan 8.370 nan 0.000 0.531 280 G N 0.083 108.871 108.800 -0.020 0.000 2.143 280 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.249 280 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.249 280 G C 1.226 176.076 174.900 -0.084 0.000 0.981 280 G CA 0.460 45.539 45.100 -0.035 0.000 0.665 280 G HN 0.326 nan 8.290 nan 0.000 0.528 281 V N 0.726 120.546 119.914 -0.156 0.000 2.488 281 V HA 0.203 4.323 4.120 -0.000 0.000 0.246 281 V C 1.647 177.659 176.094 -0.137 0.000 1.046 281 V CA 2.012 64.178 62.300 -0.223 0.000 1.053 281 V CB -0.327 31.186 31.823 -0.515 0.000 0.679 281 V HN 0.776 nan 8.190 nan 0.000 0.458 282 I N -0.926 119.564 120.570 -0.133 0.000 2.846 282 I HA 0.724 4.894 4.170 -0.000 0.000 0.307 282 I C -0.794 175.293 176.117 -0.050 0.000 1.053 282 I CA -1.011 60.198 61.300 -0.152 0.000 1.050 282 I CB 2.325 40.123 38.000 -0.336 0.000 1.239 282 I HN 0.148 nan 8.210 nan 0.000 0.439 283 K N 2.554 122.958 120.400 0.007 0.000 2.512 283 K HA 0.646 4.966 4.320 -0.000 0.000 0.263 283 K C -1.603 175.035 176.600 0.063 0.000 0.966 283 K CA -0.980 55.340 56.287 0.055 0.000 0.851 283 K CB 2.089 34.589 32.500 -0.001 0.000 1.395 283 K HN 0.418 nan 8.250 nan 0.000 0.440 284 V N 2.074 121.975 119.914 -0.021 0.000 2.585 284 V HA -0.020 4.099 4.120 -0.000 0.000 0.296 284 V C 1.228 177.232 176.094 -0.151 0.000 1.035 284 V CA 0.270 62.427 62.300 -0.237 0.000 1.084 284 V CB 0.819 32.459 31.823 -0.306 0.000 0.953 284 V HN 1.038 nan 8.190 nan 0.000 0.483 285 E N 3.942 124.043 120.200 -0.165 0.000 2.251 285 E HA 0.130 4.479 4.350 -0.000 0.000 0.194 285 E C 0.697 177.240 176.600 -0.095 0.000 0.964 285 E CA 0.221 56.559 56.400 -0.102 0.000 0.868 285 E CB 0.516 30.167 29.700 -0.081 0.000 0.828 285 E HN 0.675 nan 8.360 nan 0.000 0.481 286 K N 0.342 120.671 120.400 -0.118 0.000 2.562 286 K HA 0.167 4.487 4.320 -0.000 0.000 0.267 286 K C -1.599 174.943 176.600 -0.097 0.000 0.938 286 K CA -0.683 55.556 56.287 -0.082 0.000 0.840 286 K CB 1.758 34.229 32.500 -0.047 0.000 1.390 286 K HN -0.181 nan 8.250 nan 0.000 0.428 287 E N 4.097 124.257 120.200 -0.067 0.000 2.156 287 E HA 0.283 4.632 4.350 -0.000 0.000 0.279 287 E C -0.076 176.524 176.600 -0.001 0.000 0.965 287 E CA -0.454 55.914 56.400 -0.053 0.000 0.789 287 E CB 1.623 31.291 29.700 -0.053 0.000 1.098 287 E HN 0.484 nan 8.360 nan 0.000 0.397 288 L N 0.609 121.864 121.223 0.054 0.000 2.994 288 L HA 0.325 4.665 4.340 -0.000 0.000 0.198 288 L C 0.711 177.613 176.870 0.054 0.000 1.530 288 L CA -0.641 54.235 54.840 0.060 0.000 1.565 288 L CB 0.168 42.282 42.059 0.091 0.000 2.470 288 L HN 0.307 nan 8.230 nan 0.000 0.564 289 T N 0.740 115.324 114.554 0.048 0.000 2.738 289 T HA 0.079 4.429 4.350 -0.000 0.000 0.294 289 T C -0.596 174.148 174.700 0.074 0.000 0.914 289 T CA -0.129 61.995 62.100 0.039 0.000 1.052 289 T CB -0.209 68.668 68.868 0.015 0.000 0.897 289 T HN 0.511 nan 8.240 nan 0.000 0.522 290 D N 1.949 122.385 120.400 0.061 0.000 2.723 290 D HA -0.205 4.435 4.640 -0.000 0.000 0.236 290 D C -0.591 175.791 176.300 0.137 0.000 1.138 290 D CA 1.095 55.135 54.000 0.067 0.000 0.676 290 D CB -1.212 39.621 40.800 0.056 0.000 1.069 290 D HN 0.751 nan 8.370 nan 0.000 0.430 291 Y N -0.459 119.820 120.300 -0.035 0.000 2.314 291 Y HA 0.265 4.815 4.550 -0.000 0.000 0.317 291 Y C -1.147 174.699 175.900 -0.089 0.000 1.234 291 Y CA -0.869 57.209 58.100 -0.037 0.000 1.111 291 Y CB 1.099 39.550 38.460 -0.014 0.000 1.283 291 Y HN -0.245 nan 8.280 nan 0.000 0.418 292 K N 5.301 125.348 120.400 -0.588 0.000 2.213 292 K HA 0.624 4.944 4.320 -0.000 0.000 0.270 292 K C -1.229 174.951 176.600 -0.700 0.000 1.002 292 K CA -0.925 55.016 56.287 -0.578 0.000 0.868 292 K CB 1.976 34.061 32.500 -0.692 0.000 1.093 292 K HN 0.356 nan 8.250 nan 0.000 0.454 293 V N 4.779 124.464 119.914 -0.381 0.000 2.364 293 V HA 0.198 4.318 4.120 -0.000 0.000 0.272 293 V C -0.693 175.205 176.094 -0.326 0.000 1.036 293 V CA -0.720 61.463 62.300 -0.195 0.000 0.880 293 V CB -0.182 31.634 31.823 -0.011 0.000 0.991 293 V HN 0.561 nan 8.190 nan 0.000 0.460 294 Y N 2.855 123.053 120.300 -0.170 0.000 2.320 294 Y HA 0.700 5.250 4.550 -0.000 0.000 0.324 294 Y C 0.935 176.696 175.900 -0.232 0.000 1.190 294 Y CA 0.113 58.080 58.100 -0.222 0.000 1.215 294 Y CB 1.686 39.959 38.460 -0.312 0.000 1.221 294 Y HN 0.714 nan 8.280 nan 0.000 0.486 295 G N -0.147 108.620 108.800 -0.056 0.000 3.042 295 G HA2 0.588 4.548 3.960 -0.000 0.000 0.278 295 G HA3 0.588 4.548 3.960 -0.000 0.000 0.278 295 G C -1.375 173.441 174.900 -0.139 0.000 1.371 295 G CA -0.807 44.228 45.100 -0.109 0.000 1.009 295 G HN 0.518 nan 8.290 nan 0.000 0.523 296 T N -1.151 113.334 114.554 -0.115 0.000 2.982 296 T HA 0.358 4.708 4.350 -0.000 0.000 0.321 296 T C -0.699 173.978 174.700 -0.039 0.000 1.229 296 T CA -0.571 61.475 62.100 -0.089 0.000 1.044 296 T CB 1.732 70.539 68.868 -0.102 0.000 1.184 296 T HN 0.319 nan 8.240 nan 0.000 0.477 297 D N 2.207 122.591 120.400 -0.027 0.000 2.340 297 D HA 0.104 4.744 4.640 -0.000 0.000 0.220 297 D C -0.097 176.207 176.300 0.007 0.000 1.039 297 D CA 0.348 54.342 54.000 -0.009 0.000 0.866 297 D CB 0.502 41.297 40.800 -0.009 0.000 0.913 297 D HN 0.498 nan 8.370 nan 0.000 0.523 298 D N 0.475 120.883 120.400 0.014 0.000 2.472 298 D HA 0.119 4.759 4.640 -0.000 0.000 0.248 298 D C 1.144 177.490 176.300 0.077 0.000 1.271 298 D CA -0.341 53.678 54.000 0.032 0.000 0.888 298 D CB 0.365 41.170 40.800 0.008 0.000 1.337 298 D HN -0.126 nan 8.370 nan 0.000 0.526 299 L N 1.587 122.880 121.223 0.118 0.000 2.042 299 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 299 L C 2.441 179.420 176.870 0.181 0.000 1.076 299 L CA 1.769 56.742 54.840 0.222 0.000 0.749 299 L CB -0.161 42.072 42.059 0.289 0.000 0.893 299 L HN 0.427 nan 8.230 nan 0.000 0.432 300 A N -0.992 121.895 122.820 0.112 0.000 1.972 300 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 300 A C 2.192 179.769 177.584 -0.012 0.000 1.169 300 A CA 1.949 54.009 52.037 0.038 0.000 0.635 300 A CB -0.412 18.604 19.000 0.027 0.000 0.810 300 A HN 0.380 nan 8.150 nan 0.000 0.446 301 M N -1.088 118.509 119.600 -0.004 0.000 2.156 301 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 301 M C 1.919 178.166 176.300 -0.089 0.000 1.067 301 M CA 1.324 56.585 55.300 -0.066 0.000 1.131 301 M CB -0.615 31.925 32.600 -0.100 0.000 1.368 301 M HN 0.688 nan 8.290 nan 0.000 0.416 302 W N 0.799 121.986 121.300 -0.189 0.000 2.318 302 W HA -0.343 4.317 4.660 -0.000 0.000 0.313 302 W C 1.795 178.241 176.519 -0.121 0.000 1.221 302 W CA 2.036 59.279 57.345 -0.171 0.000 1.266 302 W CB -0.834 28.550 29.460 -0.127 0.000 1.150 302 W HN 0.439 nan 8.180 nan 0.000 0.496 303 N N 0.940 119.402 118.700 -0.396 0.000 2.069 303 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 303 N C 2.029 177.258 175.510 -0.468 0.000 1.031 303 N CA 3.033 55.716 53.050 -0.611 0.000 0.852 303 N CB -0.815 37.346 38.487 -0.545 0.000 1.018 303 N HN 0.146 nan 8.380 nan 0.000 0.423 304 A N -0.667 122.011 122.820 -0.237 0.000 1.877 304 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 304 A C 2.015 179.510 177.584 -0.149 0.000 1.186 304 A CA 1.317 53.295 52.037 -0.098 0.000 0.620 304 A CB -1.211 17.755 19.000 -0.057 0.000 0.822 304 A HN 0.480 nan 8.150 nan 0.000 0.443 305 Y N -0.075 119.956 120.300 -0.449 0.000 2.128 305 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 305 Y C 2.975 178.643 175.900 -0.387 0.000 1.154 305 Y CA 0.763 58.633 58.100 -0.384 0.000 1.149 305 Y CB -0.840 37.449 38.460 -0.286 0.000 0.976 305 Y HN 0.333 nan 8.280 nan 0.000 0.505 306 A N -0.260 122.241 122.820 -0.531 0.000 1.933 306 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 306 A C 2.461 179.916 177.584 -0.215 0.000 1.175 306 A CA 1.873 53.618 52.037 -0.486 0.000 0.628 306 A CB -1.220 17.202 19.000 -0.962 0.000 0.814 306 A HN 0.401 nan 8.150 nan 0.000 0.444 307 A N -0.189 122.488 122.820 -0.239 0.000 1.930 307 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 307 A C 2.487 179.998 177.584 -0.121 0.000 1.175 307 A CA 1.937 53.898 52.037 -0.127 0.000 0.627 307 A CB -0.954 18.077 19.000 0.052 0.000 0.815 307 A HN 1.023 nan 8.150 nan 0.000 0.443 308 A N -0.318 122.445 122.820 -0.095 0.000 1.883 308 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 308 A C 2.437 179.934 177.584 -0.144 0.000 1.186 308 A CA 2.008 53.992 52.037 -0.087 0.000 0.624 308 A CB -1.461 17.492 19.000 -0.078 0.000 0.822 308 A HN 0.754 nan 8.150 nan 0.000 0.444 309 G N -0.301 108.416 108.800 -0.139 0.000 2.422 309 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 309 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 309 G C 1.491 176.092 174.900 -0.499 0.000 1.146 309 G CA 1.224 46.258 45.100 -0.110 0.000 0.769 309 G HN 0.523 nan 8.290 nan 0.000 0.547 310 L N 0.173 120.842 121.223 -0.923 0.000 2.012 310 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 310 L C 2.679 179.254 176.870 -0.491 0.000 1.073 310 L CA 2.540 56.682 54.840 -1.163 0.000 0.748 310 L CB -0.439 41.167 42.059 -0.754 0.000 0.891 310 L HN 0.276 nan 8.230 nan 0.000 0.431 311 M N -0.118 119.310 119.600 -0.287 0.000 2.080 311 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 311 M C 2.199 178.416 176.300 -0.138 0.000 1.068 311 M CA 2.188 57.393 55.300 -0.158 0.000 1.109 311 M CB -0.774 31.767 32.600 -0.099 0.000 1.342 311 M HN 0.316 nan 8.290 nan 0.000 0.405 312 A N -0.280 122.454 122.820 -0.144 0.000 1.933 312 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 312 A C 2.380 179.911 177.584 -0.089 0.000 1.175 312 A CA 2.097 54.072 52.037 -0.104 0.000 0.628 312 A CB -1.457 17.492 19.000 -0.085 0.000 0.814 312 A HN 0.675 nan 8.150 nan 0.000 0.444 313 A N -0.950 121.797 122.820 -0.122 0.000 1.933 313 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 313 A C 2.292 179.855 177.584 -0.035 0.000 1.175 313 A CA 2.261 54.270 52.037 -0.046 0.000 0.628 313 A CB -1.250 17.748 19.000 -0.004 0.000 0.814 313 A HN 0.440 nan 8.150 nan 0.000 0.444 314 T N 0.041 114.552 114.554 -0.072 0.000 2.708 314 T HA -0.176 4.173 4.350 -0.000 0.000 0.266 314 T C 1.946 176.633 174.700 -0.022 0.000 1.037 314 T CA 1.874 63.955 62.100 -0.031 0.000 1.146 314 T CB -0.310 68.537 68.868 -0.035 0.000 0.865 314 T HN 0.446 nan 8.240 nan 0.000 0.435 315 M N 0.408 119.983 119.600 -0.042 0.000 2.117 315 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 315 M C 2.444 178.722 176.300 -0.036 0.000 1.065 315 M CA 1.164 56.439 55.300 -0.041 0.000 1.114 315 M CB -0.459 32.102 32.600 -0.064 0.000 1.361 315 M HN 0.090 nan 8.290 nan 0.000 0.408 316 V N 0.679 120.571 119.914 -0.035 0.000 2.261 316 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 316 V C 2.085 178.176 176.094 -0.006 0.000 1.047 316 V CA 2.144 64.430 62.300 -0.023 0.000 1.015 316 V CB -0.854 30.960 31.823 -0.015 0.000 0.642 316 V HN 0.502 nan 8.190 nan 0.000 0.446 317 N N -0.024 118.681 118.700 0.007 0.000 2.092 317 N HA -0.160 4.580 4.740 -0.000 0.000 0.189 317 N C 1.869 177.389 175.510 0.017 0.000 1.040 317 N CA 1.612 54.674 53.050 0.020 0.000 0.845 317 N CB -0.222 38.288 38.487 0.038 0.000 1.017 317 N HN 0.345 nan 8.380 nan 0.000 0.426 318 Q N -0.387 119.424 119.800 0.017 0.000 2.172 318 Q HA 0.194 4.534 4.340 -0.000 0.000 0.200 318 Q C 1.955 177.961 176.000 0.010 0.000 0.964 318 Q CA 1.273 57.087 55.803 0.019 0.000 0.855 318 Q CB -0.879 27.874 28.738 0.025 0.000 0.918 318 Q HN 0.486 nan 8.270 nan 0.000 0.444 319 G N 0.266 109.066 108.800 -0.001 0.000 2.440 319 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 319 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 319 G C 1.460 176.357 174.900 -0.005 0.000 1.154 319 G CA 0.985 46.080 45.100 -0.008 0.000 0.767 319 G HN 0.464 nan 8.290 nan 0.000 0.552 320 A N 0.960 123.778 122.820 -0.003 0.000 1.930 320 A HA 0.351 4.671 4.320 -0.000 0.000 0.217 320 A C 2.705 180.291 177.584 0.003 0.000 1.175 320 A CA 2.055 54.091 52.037 -0.002 0.000 0.627 320 A CB -0.572 18.427 19.000 -0.001 0.000 0.815 320 A HN 0.793 nan 8.150 nan 0.000 0.443 321 A N -1.631 121.194 122.820 0.008 0.000 2.119 321 A HA 0.118 4.437 4.320 -0.000 0.000 0.216 321 A C 1.116 178.706 177.584 0.011 0.000 1.152 321 A CA 0.531 52.575 52.037 0.011 0.000 0.708 321 A CB -0.207 18.804 19.000 0.017 0.000 0.805 321 A HN 0.343 nan 8.150 nan 0.000 0.460 322 R N -1.800 118.705 120.500 0.009 0.000 3.387 322 R HA -0.215 4.125 4.340 -0.000 0.000 0.254 322 R C -0.116 176.193 176.300 0.015 0.000 1.006 322 R CA 0.960 57.066 56.100 0.010 0.000 0.677 322 R CB -2.811 27.494 30.300 0.007 0.000 1.063 322 R HN 1.197 nan 8.270 nan 0.000 0.453 323 A N -1.345 121.487 122.820 0.020 0.000 2.456 323 A HA 0.732 5.051 4.320 -0.000 0.000 0.288 323 A C 0.626 178.230 177.584 0.032 0.000 1.042 323 A CA 0.074 52.126 52.037 0.025 0.000 0.738 323 A CB 1.589 20.603 19.000 0.023 0.000 1.266 323 A HN 0.208 nan 8.150 nan 0.000 0.407 324 A N 1.688 124.532 122.820 0.040 0.000 2.072 324 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 324 A C 1.872 179.487 177.584 0.053 0.000 1.156 324 A CA 1.339 53.408 52.037 0.053 0.000 0.701 324 A CB -0.429 18.613 19.000 0.070 0.000 0.816 324 A HN 1.034 nan 8.150 nan 0.000 0.458 325 Q N -0.511 119.310 119.800 0.035 0.000 2.152 325 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 325 Q C 1.645 177.660 176.000 0.024 0.000 0.985 325 Q CA 1.739 57.545 55.803 0.004 0.000 0.863 325 Q CB -0.884 27.847 28.738 -0.011 0.000 0.904 325 Q HN 0.398 nan 8.270 nan 0.000 0.422 326 G N 0.956 109.785 108.800 0.049 0.000 2.776 326 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.209 326 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.209 326 G C 1.286 176.203 174.900 0.029 0.000 1.145 326 G CA 0.359 45.488 45.100 0.049 0.000 0.791 326 G HN 0.272 nan 8.290 nan 0.000 0.530 327 V N 1.777 121.707 119.914 0.027 0.000 2.490 327 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 327 V C 3.073 179.183 176.094 0.026 0.000 1.061 327 V CA 2.890 65.226 62.300 0.060 0.000 1.064 327 V CB -0.336 31.567 31.823 0.133 0.000 0.670 327 V HN 0.549 nan 8.190 nan 0.000 0.461 328 S N -1.092 114.486 115.700 -0.202 0.000 2.368 328 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 328 S C 2.190 176.727 174.600 -0.105 0.000 1.030 328 S CA 1.900 59.879 58.200 -0.369 0.000 0.999 328 S CB -0.811 61.837 63.200 -0.919 0.000 0.844 328 S HN 0.602 nan 8.310 nan 0.000 0.459 329 S N 1.322 117.005 115.700 -0.027 0.000 2.368 329 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 329 S C 1.982 176.674 174.600 0.152 0.000 1.030 329 S CA 1.864 60.129 58.200 0.108 0.000 0.999 329 S CB -1.190 62.085 63.200 0.126 0.000 0.844 329 S HN 0.732 nan 8.310 nan 0.000 0.459 330 T N 2.896 117.515 114.554 0.108 0.000 2.708 330 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 330 T C 1.747 176.511 174.700 0.107 0.000 1.037 330 T CA 1.453 63.628 62.100 0.125 0.000 1.146 330 T CB -0.483 68.433 68.868 0.080 0.000 0.865 330 T HN 0.315 nan 8.240 nan 0.000 0.435 331 L N 0.292 121.554 121.223 0.066 0.000 2.129 331 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 331 L C 2.409 179.285 176.870 0.010 0.000 1.087 331 L CA 1.025 55.899 54.840 0.057 0.000 0.757 331 L CB -0.493 41.628 42.059 0.104 0.000 0.896 331 L HN 0.258 nan 8.230 nan 0.000 0.434 332 L N -1.605 119.557 121.223 -0.101 0.000 2.022 332 L HA -0.202 4.138 4.340 -0.000 0.000 0.204 332 L C 2.419 179.050 176.870 -0.398 0.000 1.076 332 L CA 1.386 56.018 54.840 -0.346 0.000 0.749 332 L CB -0.228 41.450 42.059 -0.634 0.000 0.903 332 L HN 0.112 nan 8.230 nan 0.000 0.439 333 Y N -2.157 118.196 120.300 0.089 0.000 2.395 333 Y HA -0.250 4.300 4.550 -0.000 0.000 0.293 333 Y C 2.273 178.235 175.900 0.104 0.000 1.123 333 Y CA 1.137 59.287 58.100 0.084 0.000 1.227 333 Y CB -0.417 38.078 38.460 0.058 0.000 1.012 333 Y HN 0.235 nan 8.280 nan 0.000 0.552 334 Y N 1.583 121.943 120.300 0.100 0.000 2.081 334 Y HA -0.358 4.192 4.550 -0.000 0.000 0.280 334 Y C 2.082 178.007 175.900 0.042 0.000 1.163 334 Y CA 2.026 60.163 58.100 0.063 0.000 1.135 334 Y CB -0.496 37.978 38.460 0.022 0.000 0.970 334 Y HN 0.085 nan 8.280 nan 0.000 0.498 335 N N 0.167 118.960 118.700 0.155 0.000 2.216 335 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 335 N C 1.713 177.215 175.510 -0.012 0.000 1.017 335 N CA 1.429 54.502 53.050 0.039 0.000 0.861 335 N CB -0.627 37.894 38.487 0.057 0.000 0.986 335 N HN 0.610 nan 8.380 nan 0.000 0.428 336 D N 1.514 121.928 120.400 0.023 0.000 2.084 336 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 336 D C 2.141 178.558 176.300 0.195 0.000 0.990 336 D CA 0.720 54.791 54.000 0.118 0.000 0.826 336 D CB 0.084 40.980 40.800 0.159 0.000 0.971 336 D HN 0.160 nan 8.370 nan 0.000 0.453 337 L N 0.706 122.029 121.223 0.168 0.000 2.042 337 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 337 L C 2.836 179.743 176.870 0.061 0.000 1.076 337 L CA 0.652 55.580 54.840 0.146 0.000 0.749 337 L CB -0.293 41.822 42.059 0.093 0.000 0.893 337 L HN 0.140 nan 8.230 nan 0.000 0.432 338 I N -0.463 120.054 120.570 -0.088 0.000 2.439 338 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 338 I C 2.341 178.461 176.117 0.004 0.000 1.139 338 I CA 1.134 62.377 61.300 -0.095 0.000 1.438 338 I CB 0.086 37.925 38.000 -0.269 0.000 1.085 338 I HN 0.292 nan 8.210 nan 0.000 0.427 339 E N 0.176 120.345 120.200 -0.052 0.000 2.077 339 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 339 E C 1.967 178.421 176.600 -0.244 0.000 0.989 339 E CA 1.462 57.753 56.400 -0.180 0.000 0.800 339 E CB -0.149 29.339 29.700 -0.353 0.000 0.746 339 E HN 0.498 nan 8.360 nan 0.000 0.452 340 F N 0.614 120.623 119.950 0.098 0.000 2.558 340 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 340 F C 2.347 178.278 175.800 0.218 0.000 1.119 340 F CA 0.418 58.502 58.000 0.139 0.000 1.451 340 F CB 0.241 39.296 39.000 0.091 0.000 1.091 340 F HN -0.036 nan 8.300 nan 0.000 0.563 341 E N 0.403 120.756 120.200 0.256 0.000 2.150 341 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 341 E C 1.952 178.629 176.600 0.129 0.000 0.985 341 E CA 1.988 58.492 56.400 0.173 0.000 0.814 341 E CB -0.130 29.616 29.700 0.077 0.000 0.752 341 E HN 0.365 nan 8.360 nan 0.000 0.466 342 T N -5.935 108.691 114.554 0.120 0.000 3.010 342 T HA 0.344 4.694 4.350 -0.000 0.000 0.252 342 T C 1.555 176.330 174.700 0.124 0.000 0.963 342 T CA 0.440 62.605 62.100 0.108 0.000 0.952 342 T CB 0.437 69.225 68.868 -0.133 0.000 1.182 342 T HN 0.293 nan 8.240 nan 0.000 0.495 343 G N 1.514 110.367 108.800 0.087 0.000 2.157 343 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.248 343 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.248 343 G C -0.178 174.696 174.900 -0.043 0.000 0.979 343 G CA 0.272 45.402 45.100 0.050 0.000 0.650 343 G HN 0.663 nan 8.290 nan 0.000 0.529 344 L N 1.314 122.484 121.223 -0.090 0.000 2.322 344 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 344 L C -1.836 175.078 176.870 0.073 0.000 1.012 344 L CA -2.645 52.126 54.840 -0.115 0.000 0.815 344 L CB 1.982 43.722 42.059 -0.532 0.000 1.295 344 L HN -0.118 nan 8.230 nan 0.000 0.438 345 P HA 0.080 nan 4.420 nan 0.000 0.271 345 P C -0.563 176.888 177.300 0.253 0.000 1.216 345 P CA -0.367 62.870 63.100 0.228 0.000 0.776 345 P CB 0.942 32.871 31.700 0.382 0.000 0.881 346 S N 1.753 117.505 115.700 0.086 0.000 2.626 346 S HA 0.181 4.651 4.470 -0.000 0.000 0.257 346 S C 0.402 174.882 174.600 -0.201 0.000 1.288 346 S CA -0.767 57.426 58.200 -0.012 0.000 0.980 346 S CB -0.221 62.968 63.200 -0.020 0.000 0.975 346 S HN 0.261 nan 8.310 nan 0.000 0.577 347 V N 2.106 121.877 119.914 -0.239 0.000 2.540 347 V HA 0.112 4.232 4.120 -0.000 0.000 0.297 347 V C 0.741 176.525 176.094 -0.517 0.000 1.024 347 V CA 1.058 63.091 62.300 -0.445 0.000 1.105 347 V CB -0.451 31.189 31.823 -0.304 0.000 0.938 347 V HN 1.084 nan 8.190 nan 0.000 0.482 348 D N 3.965 123.837 120.400 -0.880 0.000 2.870 348 D HA -0.269 4.371 4.640 -0.000 0.000 0.228 348 D C 0.239 176.350 176.300 -0.315 0.000 1.147 348 D CA 0.891 54.482 54.000 -0.681 0.000 0.757 348 D CB -1.262 39.327 40.800 -0.353 0.000 1.091 348 D HN 0.697 nan 8.370 nan 0.000 0.429 349 F N -2.287 117.587 119.950 -0.127 0.000 3.090 349 F HA -0.235 4.292 4.527 -0.000 0.000 0.282 349 F C 1.787 177.568 175.800 -0.032 0.000 0.923 349 F CA 1.265 59.235 58.000 -0.050 0.000 0.977 349 F CB -1.511 37.474 39.000 -0.026 0.000 0.954 349 F HN 0.388 nan 8.300 nan 0.000 0.695 350 G N -1.051 107.780 108.800 0.052 0.000 2.254 350 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.225 350 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.225 350 G C 1.058 175.976 174.900 0.030 0.000 1.003 350 G CA 0.183 45.306 45.100 0.039 0.000 0.622 350 G HN 0.441 nan 8.290 nan 0.000 0.507 351 K N 0.441 120.865 120.400 0.040 0.000 2.148 351 K HA 0.167 4.487 4.320 -0.000 0.000 0.204 351 K C 2.449 179.088 176.600 0.065 0.000 1.050 351 K CA 1.412 57.740 56.287 0.067 0.000 0.942 351 K CB -0.095 32.467 32.500 0.103 0.000 0.724 351 K HN 0.341 nan 8.250 nan 0.000 0.446 352 V N 1.664 121.594 119.914 0.027 0.000 2.343 352 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 352 V C 2.301 178.419 176.094 0.040 0.000 1.051 352 V CA 1.791 64.120 62.300 0.048 0.000 1.036 352 V CB -0.411 31.428 31.823 0.026 0.000 0.654 352 V HN 0.382 nan 8.190 nan 0.000 0.451 353 E N 0.342 120.548 120.200 0.011 0.000 2.058 353 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 353 E C 2.290 178.885 176.600 -0.007 0.000 0.997 353 E CA 1.537 57.926 56.400 -0.018 0.000 0.801 353 E CB -0.492 29.189 29.700 -0.031 0.000 0.746 353 E HN 0.584 nan 8.360 nan 0.000 0.450 354 G N -0.165 108.642 108.800 0.011 0.000 2.459 354 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 354 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 354 G C 1.626 176.547 174.900 0.034 0.000 1.183 354 G CA 1.447 46.550 45.100 0.006 0.000 0.776 354 G HN 0.288 nan 8.290 nan 0.000 0.552 355 T N 1.811 116.420 114.554 0.091 0.000 2.665 355 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 355 T C 2.780 177.590 174.700 0.184 0.000 1.035 355 T CA 1.892 64.093 62.100 0.169 0.000 1.151 355 T CB -0.490 68.484 68.868 0.177 0.000 0.862 355 T HN 0.413 nan 8.240 nan 0.000 0.438 356 A N 0.850 123.756 122.820 0.142 0.000 1.933 356 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 356 A C 2.607 180.237 177.584 0.076 0.000 1.175 356 A CA 1.465 53.587 52.037 0.142 0.000 0.628 356 A CB -1.052 17.969 19.000 0.034 0.000 0.814 356 A HN 0.361 nan 8.150 nan 0.000 0.444 357 V N -0.110 119.825 119.914 0.035 0.000 2.233 357 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 357 V C 2.838 179.007 176.094 0.125 0.000 1.050 357 V CA 2.246 64.562 62.300 0.028 0.000 1.010 357 V CB -1.494 30.323 31.823 -0.009 0.000 0.637 357 V HN 0.608 nan 8.190 nan 0.000 0.444 358 G N -1.552 107.360 108.800 0.188 0.000 2.408 358 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 358 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 358 G C 1.652 176.839 174.900 0.478 0.000 1.150 358 G CA 0.900 46.224 45.100 0.373 0.000 0.776 358 G HN 0.532 nan 8.290 nan 0.000 0.542 359 F N 1.831 121.855 119.950 0.124 0.000 2.186 359 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 359 F C 2.862 178.671 175.800 0.015 0.000 1.090 359 F CA 1.329 59.282 58.000 -0.080 0.000 1.307 359 F CB 0.147 38.995 39.000 -0.254 0.000 1.019 359 F HN 0.171 nan 8.300 nan 0.000 0.489 360 S N 1.116 116.785 115.700 -0.051 0.000 2.353 360 S HA -0.255 4.215 4.470 -0.000 0.000 0.222 360 S C 1.652 176.369 174.600 0.195 0.000 1.035 360 S CA 1.594 59.765 58.200 -0.048 0.000 1.025 360 S CB -0.973 62.187 63.200 -0.067 0.000 0.902 360 S HN 0.571 nan 8.310 nan 0.000 0.440 361 F N 1.771 121.737 119.950 0.027 0.000 2.091 361 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 361 F C 1.454 177.262 175.800 0.015 0.000 1.103 361 F CA 1.142 59.126 58.000 -0.026 0.000 1.228 361 F CB -0.673 38.232 39.000 -0.158 0.000 0.984 361 F HN 0.172 nan 8.300 nan 0.000 0.477 362 F N 0.104 120.038 119.950 -0.025 0.000 2.693 362 F HA 0.074 4.601 4.527 -0.000 0.000 0.303 362 F C 1.618 177.516 175.800 0.163 0.000 1.143 362 F CA 0.450 58.414 58.000 -0.060 0.000 1.389 362 F CB -0.268 38.834 39.000 0.171 0.000 1.060 362 F HN 0.094 nan 8.300 nan 0.000 0.535 363 S N -2.728 113.087 115.700 0.191 0.000 2.701 363 S HA 0.153 4.623 4.470 -0.000 0.000 0.242 363 S C 0.016 174.474 174.600 -0.237 0.000 1.025 363 S CA -0.256 57.968 58.200 0.041 0.000 1.016 363 S CB -0.364 62.759 63.200 -0.128 0.000 0.977 363 S HN 0.374 nan 8.310 nan 0.000 0.546 364 H N 1.659 120.721 119.070 -0.014 0.000 2.904 364 H HA 0.499 5.055 4.556 -0.000 0.000 0.242 364 H C 0.083 175.400 175.328 -0.019 0.000 1.193 364 H CA -0.037 56.007 56.048 -0.007 0.000 0.946 364 H CB 0.561 30.325 29.762 0.003 0.000 2.135 364 H HN 0.449 nan 8.280 nan 0.000 0.652 365 S N -0.385 115.311 115.700 -0.007 0.000 2.685 365 S HA 0.306 4.776 4.470 -0.000 0.000 0.282 365 S C 0.942 175.456 174.600 -0.142 0.000 1.159 365 S CA -0.878 57.280 58.200 -0.070 0.000 0.833 365 S CB 0.852 63.958 63.200 -0.156 0.000 1.151 365 S HN 0.266 nan 8.310 nan 0.000 0.485 366 I N -1.975 118.428 120.570 -0.280 0.000 3.111 366 I HA 0.145 4.315 4.170 -0.000 0.000 0.272 366 I C 1.153 177.101 176.117 -0.283 0.000 1.268 366 I CA 0.693 61.793 61.300 -0.333 0.000 1.467 366 I CB -0.513 37.203 38.000 -0.475 0.000 1.087 366 I HN 0.635 nan 8.210 nan 0.000 0.467 367 Y N 2.250 122.505 120.300 -0.076 0.000 2.517 367 Y HA 0.456 5.006 4.550 -0.000 0.000 0.281 367 Y C 1.523 177.563 175.900 0.233 0.000 1.125 367 Y CA 0.511 58.650 58.100 0.065 0.000 1.283 367 Y CB 0.383 38.852 38.460 0.015 0.000 1.042 367 Y HN 0.402 nan 8.280 nan 0.000 0.547 368 G N -1.985 107.024 108.800 0.347 0.000 2.344 368 G HA2 0.384 4.344 3.960 -0.000 0.000 0.282 368 G HA3 0.384 4.344 3.960 -0.000 0.000 0.282 368 G C 0.089 175.168 174.900 0.298 0.000 1.281 368 G CA -0.249 45.026 45.100 0.292 0.000 0.877 368 G HN 0.573 nan 8.290 nan 0.000 0.494 369 G N -1.040 107.849 108.800 0.150 0.000 2.561 369 G HA2 0.462 4.422 3.960 -0.000 0.000 0.289 369 G HA3 0.462 4.422 3.960 -0.000 0.000 0.289 369 G C 1.486 176.346 174.900 -0.068 0.000 1.169 369 G CA 1.784 46.939 45.100 0.092 0.000 0.980 369 G HN 3.042 nan 8.290 nan 0.000 0.550 370 G N -2.435 106.425 108.800 0.100 0.000 2.350 370 G HA2 0.629 4.589 3.960 -0.000 0.000 0.276 370 G HA3 0.629 4.589 3.960 -0.000 0.000 0.276 370 G C 0.496 175.517 174.900 0.201 0.000 1.313 370 G CA 0.737 45.838 45.100 0.002 0.000 0.903 370 G HN 2.281 nan 8.290 nan 0.000 0.490 371 G N -0.256 108.635 108.800 0.151 0.000 2.684 371 G HA2 0.478 4.438 3.960 -0.000 0.000 0.255 371 G HA3 0.478 4.438 3.960 -0.000 0.000 0.255 371 G C -0.865 174.276 174.900 0.402 0.000 1.219 371 G CA 0.046 45.277 45.100 0.218 0.000 0.901 371 G HN 0.443 nan 8.290 nan 0.000 0.548 372 P HA -0.064 nan 4.420 nan 0.000 0.218 372 P C 1.872 179.394 177.300 0.369 0.000 1.148 372 P CA 1.578 64.980 63.100 0.504 0.000 0.822 372 P CB 0.110 32.017 31.700 0.346 0.000 0.784 373 G N 0.013 108.941 108.800 0.213 0.000 2.534 373 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 373 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 373 G C 1.156 176.061 174.900 0.008 0.000 1.128 373 G CA 0.435 45.593 45.100 0.097 0.000 0.784 373 G HN 0.362 nan 8.290 nan 0.000 0.542 374 I N -3.178 117.367 120.570 -0.041 0.000 3.728 374 I HA 0.442 4.612 4.170 -0.000 0.000 0.307 374 I C 0.495 176.402 176.117 -0.351 0.000 1.276 374 I CA -1.445 59.713 61.300 -0.236 0.000 1.285 374 I CB -0.454 37.357 38.000 -0.315 0.000 1.038 374 I HN -0.133 nan 8.210 nan 0.000 0.445 375 F N 2.845 122.683 119.950 -0.186 0.000 2.373 375 F HA 0.464 4.991 4.527 0.000 0.000 0.302 375 F C 0.709 176.395 175.800 -0.190 0.000 1.247 375 F CA 0.001 57.826 58.000 -0.292 0.000 1.169 375 F CB 0.205 38.898 39.000 -0.513 0.000 1.309 375 F HN 0.348 nan 8.300 nan 0.000 0.537 376 N N -2.429 116.304 118.700 0.055 0.000 3.501 376 N HA 0.285 5.025 4.740 -0.000 0.000 0.235 376 N C -0.085 175.432 175.510 0.012 0.000 1.442 376 N CA -0.417 52.628 53.050 -0.008 0.000 0.872 376 N CB 0.494 38.961 38.487 -0.034 0.000 1.414 376 N HN 0.526 nan 8.380 nan 0.000 0.485 377 G N -0.901 107.884 108.800 -0.024 0.000 2.598 377 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 377 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 377 G C 0.805 175.750 174.900 0.075 0.000 1.131 377 G CA 0.735 45.822 45.100 -0.021 0.000 0.785 377 G HN 0.671 nan 8.290 nan 0.000 0.539 378 N N -0.439 118.326 118.700 0.108 0.000 2.412 378 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 378 N C 0.602 176.149 175.510 0.062 0.000 1.101 378 N CA -0.302 52.856 53.050 0.180 0.000 0.881 378 N CB -0.192 38.367 38.487 0.119 0.000 0.969 378 N HN 0.271 nan 8.380 nan 0.000 0.459 379 H N 0.478 119.537 119.070 -0.018 0.000 2.815 379 H HA -0.024 4.532 4.556 -0.000 0.000 0.350 379 H C 1.263 176.566 175.328 -0.041 0.000 1.080 379 H CA 0.086 56.110 56.048 -0.040 0.000 1.433 379 H CB 0.875 30.650 29.762 0.022 0.000 1.432 379 H HN 0.098 nan 8.280 nan 0.000 0.592 380 I N 5.200 125.732 120.570 -0.063 0.000 2.454 380 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 380 I C 1.942 178.198 176.117 0.232 0.000 1.156 380 I CA 1.026 62.337 61.300 0.018 0.000 1.433 380 I CB -0.243 37.721 38.000 -0.061 0.000 1.082 380 I HN 0.467 nan 8.210 nan 0.000 0.432 381 V N 0.226 120.400 119.914 0.434 0.000 2.453 381 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 381 V C 1.783 178.091 176.094 0.357 0.000 1.048 381 V CA 2.054 64.605 62.300 0.418 0.000 1.049 381 V CB -1.178 30.881 31.823 0.393 0.000 0.672 381 V HN 0.682 nan 8.190 nan 0.000 0.457 382 T N -1.725 112.943 114.554 0.189 0.000 3.252 382 T HA 0.178 4.528 4.350 -0.000 0.000 0.286 382 T C 1.216 175.893 174.700 -0.039 0.000 1.013 382 T CA -0.302 61.817 62.100 0.033 0.000 0.914 382 T CB -0.097 68.665 68.868 -0.176 0.000 1.131 382 T HN 0.620 nan 8.240 nan 0.000 0.529 383 R N 0.000 120.366 120.500 -0.224 0.000 2.300 383 R HA 0.198 4.538 4.340 -0.000 0.000 0.199 383 R C 1.405 177.571 176.300 -0.223 0.000 0.920 383 R CA 0.067 56.062 56.100 -0.175 0.000 1.046 383 R CB -0.567 29.690 30.300 -0.072 0.000 0.984 383 R HN 0.402 nan 8.270 nan 0.000 0.493 384 H N 0.773 119.908 119.070 0.108 0.000 2.363 384 H HA 0.042 4.598 4.556 -0.000 0.000 0.301 384 H C 0.703 176.088 175.328 0.095 0.000 1.074 384 H CA 0.968 57.076 56.048 0.101 0.000 1.354 384 H CB -0.186 29.630 29.762 0.090 0.000 1.397 384 H HN 0.145 nan 8.280 nan 0.000 0.516 385 S N 1.490 117.305 115.700 0.191 0.000 2.564 385 S HA 0.039 4.509 4.470 -0.000 0.000 0.278 385 S C 0.564 175.253 174.600 0.148 0.000 1.333 385 S CA -0.564 57.742 58.200 0.175 0.000 1.048 385 S CB 0.461 63.763 63.200 0.170 0.000 0.900 385 S HN 0.101 nan 8.310 nan 0.000 0.505 386 K N 3.400 123.937 120.400 0.229 0.000 2.765 386 K HA 0.310 4.629 4.320 -0.000 0.000 0.246 386 K C 0.993 177.635 176.600 0.070 0.000 1.254 386 K CA 0.404 56.793 56.287 0.171 0.000 1.219 386 K CB -0.182 32.480 32.500 0.271 0.000 1.747 386 K HN 0.992 nan 8.250 nan 0.000 0.372 387 G N 0.361 109.119 108.800 -0.070 0.000 2.201 387 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.212 387 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.212 387 G C 0.479 175.158 174.900 -0.369 0.000 0.994 387 G CA -0.494 44.440 45.100 -0.277 0.000 0.644 387 G HN 0.401 nan 8.290 nan 0.000 0.508 388 F N 1.051 120.978 119.950 -0.039 0.000 2.727 388 F HA 0.603 5.130 4.527 -0.000 0.000 0.302 388 F C 2.255 178.017 175.800 -0.064 0.000 1.097 388 F CA 1.042 59.003 58.000 -0.065 0.000 1.330 388 F CB 0.426 39.368 39.000 -0.096 0.000 1.084 388 F HN 0.348 nan 8.300 nan 0.000 0.578 389 A N -0.094 122.770 122.820 0.073 0.000 1.993 389 A HA 0.162 4.482 4.320 -0.000 0.000 0.202 389 A C 1.989 179.552 177.584 -0.035 0.000 1.461 389 A CA 0.227 52.280 52.037 0.027 0.000 0.824 389 A CB -0.387 18.631 19.000 0.031 0.000 1.024 389 A HN 0.082 nan 8.150 nan 0.000 0.507 390 I N 0.860 121.385 120.570 -0.075 0.000 2.286 390 I HA -0.124 4.045 4.170 -0.000 0.000 0.248 390 I C -0.794 175.279 176.117 -0.073 0.000 1.115 390 I CA 1.443 62.679 61.300 -0.106 0.000 1.392 390 I CB -1.934 36.001 38.000 -0.110 0.000 1.065 390 I HN 0.160 nan 8.210 nan 0.000 0.418 391 P HA -0.071 nan 4.420 nan 0.000 0.217 391 P C 2.012 179.292 177.300 -0.032 0.000 1.150 391 P CA 1.260 64.329 63.100 -0.051 0.000 0.832 391 P CB -0.094 31.569 31.700 -0.062 0.000 0.787 392 C N -1.325 117.959 119.300 -0.027 0.000 2.425 392 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 392 C C 2.716 177.717 174.990 0.019 0.000 1.280 392 C CA 0.665 59.676 59.018 -0.011 0.000 1.744 392 C CB -1.630 26.104 27.740 -0.010 0.000 1.989 392 C HN 0.120 nan 8.230 nan 0.000 0.491 393 V N 1.664 121.588 119.914 0.017 0.000 2.358 393 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 393 V C 2.755 178.871 176.094 0.036 0.000 1.047 393 V CA 2.136 64.466 62.300 0.049 0.000 1.035 393 V CB -1.390 30.411 31.823 -0.037 0.000 0.658 393 V HN 0.590 nan 8.190 nan 0.000 0.452 394 A N 0.398 123.219 122.820 0.003 0.000 1.877 394 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 394 A C 2.481 180.074 177.584 0.015 0.000 1.186 394 A CA 2.199 54.240 52.037 0.006 0.000 0.620 394 A CB -0.952 18.042 19.000 -0.010 0.000 0.822 394 A HN 0.579 nan 8.150 nan 0.000 0.443 395 A N -0.127 122.698 122.820 0.009 0.000 1.917 395 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 395 A C 2.513 180.107 177.584 0.018 0.000 1.182 395 A CA 2.467 54.509 52.037 0.008 0.000 0.633 395 A CB -1.071 17.926 19.000 -0.005 0.000 0.819 395 A HN 1.135 nan 8.150 nan 0.000 0.448 396 A N -1.243 121.596 122.820 0.031 0.000 1.902 396 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 396 A C 2.164 179.776 177.584 0.046 0.000 1.181 396 A CA 1.949 54.011 52.037 0.042 0.000 0.623 396 A CB -0.438 18.604 19.000 0.069 0.000 0.818 396 A HN 0.424 nan 8.150 nan 0.000 0.443 397 M N -0.488 119.144 119.600 0.054 0.000 2.254 397 M HA -0.027 4.453 4.480 -0.000 0.000 0.265 397 M C 2.466 178.790 176.300 0.039 0.000 1.066 397 M CA 1.258 56.590 55.300 0.053 0.000 1.123 397 M CB -1.428 31.207 32.600 0.059 0.000 1.388 397 M HN 0.497 nan 8.290 nan 0.000 0.425 398 A N 0.289 123.129 122.820 0.032 0.000 1.908 398 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 398 A C 2.165 179.763 177.584 0.023 0.000 1.181 398 A CA 1.363 53.417 52.037 0.028 0.000 0.627 398 A CB -0.899 18.115 19.000 0.024 0.000 0.818 398 A HN 0.487 nan 8.150 nan 0.000 0.445 399 L N -0.024 121.211 121.223 0.020 0.000 2.552 399 L HA 0.006 4.345 4.340 -0.000 0.000 0.227 399 L C 0.749 177.629 176.870 0.018 0.000 1.146 399 L CA -0.040 54.808 54.840 0.015 0.000 0.858 399 L CB -0.231 41.833 42.059 0.009 0.000 0.969 399 L HN 0.405 nan 8.230 nan 0.000 0.451 400 D N 0.621 121.036 120.400 0.024 0.000 2.390 400 D HA 0.089 4.729 4.640 -0.000 0.000 0.249 400 D C 0.476 176.787 176.300 0.019 0.000 1.144 400 D CA 0.218 54.233 54.000 0.024 0.000 0.880 400 D CB 1.897 42.717 40.800 0.033 0.000 1.182 400 D HN 0.114 nan 8.370 nan 0.000 0.451 401 A N 2.502 125.330 122.820 0.014 0.000 2.387 401 A HA 0.442 4.762 4.320 -0.000 0.000 0.234 401 A C 1.081 178.670 177.584 0.008 0.000 1.253 401 A CA 0.459 52.502 52.037 0.011 0.000 0.894 401 A CB 0.315 19.320 19.000 0.008 0.000 0.963 401 A HN 0.745 nan 8.150 nan 0.000 0.508 402 G N -0.921 107.884 108.800 0.008 0.000 2.223 402 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.200 402 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.200 402 G C 0.562 175.462 174.900 -0.001 0.000 1.061 402 G CA 0.606 45.706 45.100 0.001 0.000 0.790 402 G HN 0.916 nan 8.290 nan 0.000 0.498 403 T N -2.560 111.998 114.554 0.007 0.000 3.081 403 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 403 T C 0.665 175.369 174.700 0.007 0.000 1.100 403 T CA 0.336 62.440 62.100 0.007 0.000 1.038 403 T CB 0.437 69.313 68.868 0.014 0.000 0.962 403 T HN 0.228 nan 8.240 nan 0.000 0.516 404 Q N 0.723 120.528 119.800 0.008 0.000 2.257 404 Q HA 0.411 4.751 4.340 -0.000 0.000 0.255 404 Q C 0.753 176.733 176.000 -0.032 0.000 0.920 404 Q CA -0.551 55.263 55.803 0.018 0.000 0.927 404 Q CB 1.811 30.579 28.738 0.050 0.000 1.229 404 Q HN 0.206 nan 8.270 nan 0.000 0.433 405 M N 0.847 120.411 119.600 -0.058 0.000 2.156 405 M HA 0.014 4.494 4.480 -0.000 0.000 0.264 405 M C 0.509 176.519 176.300 -0.482 0.000 1.067 405 M CA 1.242 56.384 55.300 -0.264 0.000 1.131 405 M CB -0.221 32.189 32.600 -0.316 0.000 1.368 405 M HN 0.440 nan 8.290 nan 0.000 0.416 406 F N 1.605 121.555 119.950 0.000 0.000 2.560 406 F HA 0.167 4.693 4.527 -0.000 0.000 0.338 406 F C 1.115 176.916 175.800 0.002 0.000 1.201 406 F CA -0.751 57.247 58.000 -0.004 0.000 1.291 406 F CB -0.373 38.617 39.000 -0.016 0.000 1.627 406 F HN 0.001 nan 8.300 nan 0.000 0.588 407 S N 0.048 115.774 115.700 0.043 0.000 2.686 407 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 407 S C -1.862 172.773 174.600 0.058 0.000 1.194 407 S CA -1.302 56.926 58.200 0.046 0.000 0.990 407 S CB 1.243 64.447 63.200 0.006 0.000 1.029 407 S HN 0.068 nan 8.310 nan 0.000 0.560 408 P HA -0.003 nan 4.420 nan 0.000 0.218 408 P C 0.850 178.186 177.300 0.060 0.000 1.149 408 P CA 1.031 64.171 63.100 0.066 0.000 0.817 408 P CB -0.077 31.659 31.700 0.060 0.000 0.785 409 E N 0.003 120.226 120.200 0.037 0.000 2.118 409 E HA -0.144 4.205 4.350 -0.000 0.000 0.195 409 E C 2.123 178.737 176.600 0.023 0.000 0.992 409 E CA 1.690 58.104 56.400 0.024 0.000 0.804 409 E CB -1.143 28.561 29.700 0.008 0.000 0.741 409 E HN 0.198 nan 8.360 nan 0.000 0.458 410 A N 0.193 123.024 122.820 0.018 0.000 1.898 410 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 410 A C 2.335 179.966 177.584 0.077 0.000 1.183 410 A CA 1.838 53.885 52.037 0.017 0.000 0.622 410 A CB -0.619 18.354 19.000 -0.046 0.000 0.824 410 A HN 0.383 nan 8.150 nan 0.000 0.444 411 T N -5.203 109.416 114.554 0.108 0.000 3.015 411 T HA 0.183 4.533 4.350 -0.000 0.000 0.250 411 T C 1.026 175.826 174.700 0.166 0.000 1.057 411 T CA 1.082 63.263 62.100 0.136 0.000 1.066 411 T CB 0.207 69.144 68.868 0.116 0.000 0.959 411 T HN 0.142 nan 8.240 nan 0.000 0.488 412 S N 0.223 116.009 115.700 0.143 0.000 2.952 412 S HA 0.434 4.904 4.470 -0.000 0.000 0.251 412 S C 1.748 176.382 174.600 0.056 0.000 1.021 412 S CA -0.201 58.090 58.200 0.150 0.000 1.067 412 S CB 0.513 63.869 63.200 0.260 0.000 1.002 412 S HN 0.603 nan 8.310 nan 0.000 0.574 413 G N 2.075 110.904 108.800 0.048 0.000 2.421 413 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 413 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 413 G C 1.317 176.236 174.900 0.031 0.000 1.171 413 G CA 0.790 45.912 45.100 0.037 0.000 0.775 413 G HN 0.453 nan 8.290 nan 0.000 0.543 414 L N 0.820 122.055 121.223 0.020 0.000 2.046 414 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 414 L C 2.611 179.511 176.870 0.051 0.000 1.077 414 L CA 1.234 56.089 54.840 0.025 0.000 0.747 414 L CB -0.322 41.743 42.059 0.012 0.000 0.896 414 L HN 0.105 nan 8.230 nan 0.000 0.432 415 I N -0.167 120.392 120.570 -0.019 0.000 2.163 415 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 415 I C 2.490 178.678 176.117 0.118 0.000 1.085 415 I CA 1.480 62.767 61.300 -0.022 0.000 1.347 415 I CB -1.289 36.466 38.000 -0.408 0.000 1.044 415 I HN 0.419 nan 8.210 nan 0.000 0.408 416 K N 0.981 121.422 120.400 0.068 0.000 2.001 416 K HA -0.272 4.048 4.320 -0.000 0.000 0.214 416 K C 2.168 178.828 176.600 0.101 0.000 1.050 416 K CA 2.173 58.513 56.287 0.089 0.000 0.934 416 K CB -0.187 32.350 32.500 0.063 0.000 0.718 416 K HN 0.283 nan 8.250 nan 0.000 0.443 417 E N -0.288 119.959 120.200 0.079 0.000 2.085 417 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 417 E C 1.821 178.459 176.600 0.063 0.000 0.994 417 E CA 1.532 57.968 56.400 0.059 0.000 0.801 417 E CB 0.203 29.926 29.700 0.038 0.000 0.743 417 E HN 0.195 nan 8.360 nan 0.000 0.453 418 V N -0.190 119.782 119.914 0.097 0.000 2.341 418 V HA -0.129 3.991 4.120 -0.000 0.000 0.240 418 V C 1.893 178.005 176.094 0.030 0.000 1.035 418 V CA 1.301 63.624 62.300 0.038 0.000 1.033 418 V CB -0.529 31.305 31.823 0.020 0.000 0.678 418 V HN 0.237 nan 8.190 nan 0.000 0.464 419 F N 1.591 121.579 119.950 0.063 0.000 2.293 419 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 419 F C 2.708 178.617 175.800 0.181 0.000 1.086 419 F CA 1.370 59.474 58.000 0.174 0.000 1.375 419 F CB -0.684 38.390 39.000 0.123 0.000 1.045 419 F HN 0.263 nan 8.300 nan 0.000 0.516 420 S N -0.788 115.061 115.700 0.247 0.000 2.447 420 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 420 S C 1.785 176.430 174.600 0.074 0.000 1.006 420 S CA 0.551 58.846 58.200 0.159 0.000 0.957 420 S CB -0.364 62.905 63.200 0.114 0.000 0.773 420 S HN 0.332 nan 8.310 nan 0.000 0.507 421 Q N 1.054 120.869 119.800 0.026 0.000 2.291 421 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 421 Q C 0.455 176.390 176.000 -0.110 0.000 0.976 421 Q CA 0.506 56.285 55.803 -0.040 0.000 0.875 421 Q CB -0.642 28.057 28.738 -0.064 0.000 0.927 421 Q HN 0.508 nan 8.270 nan 0.000 0.450 422 V N 3.220 123.026 119.914 -0.181 0.000 2.427 422 V HA -0.007 4.113 4.120 -0.000 0.000 0.268 422 V C 0.952 176.852 176.094 -0.324 0.000 1.046 422 V CA -0.153 61.893 62.300 -0.423 0.000 0.970 422 V CB 1.090 32.306 31.823 -1.012 0.000 1.001 422 V HN 0.111 nan 8.190 nan 0.000 0.476 423 D N 3.620 123.856 120.400 -0.273 0.000 2.117 423 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 423 D C 1.797 178.012 176.300 -0.142 0.000 0.987 423 D CA 1.284 55.214 54.000 -0.116 0.000 0.829 423 D CB 0.210 40.985 40.800 -0.043 0.000 0.961 423 D HN 0.740 nan 8.370 nan 0.000 0.460 424 E N 0.041 119.953 120.200 -0.480 0.000 2.268 424 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 424 E C 1.672 178.319 176.600 0.077 0.000 0.995 424 E CA 0.550 56.709 56.400 -0.400 0.000 0.836 424 E CB -0.249 29.159 29.700 -0.487 0.000 0.763 424 E HN 0.294 nan 8.360 nan 0.000 0.491 425 F N 0.152 120.081 119.950 -0.034 0.000 2.270 425 F HA 0.197 4.724 4.527 -0.000 0.000 0.295 425 F C 2.245 178.079 175.800 0.056 0.000 1.087 425 F CA 0.495 58.512 58.000 0.029 0.000 1.365 425 F CB -0.622 38.423 39.000 0.076 0.000 1.056 425 F HN -0.037 nan 8.300 nan 0.000 0.506 426 R N 0.617 121.255 120.500 0.230 0.000 2.093 426 R HA -0.026 4.314 4.340 -0.000 0.000 0.224 426 R C -0.029 176.363 176.300 0.154 0.000 1.101 426 R CA 1.187 57.388 56.100 0.167 0.000 0.979 426 R CB 0.038 30.409 30.300 0.118 0.000 0.877 426 R HN 0.231 nan 8.270 nan 0.000 0.441 427 E N -0.001 120.315 120.200 0.193 0.000 4.052 427 E HA 0.143 4.493 4.350 -0.000 0.000 0.219 427 E C -2.170 174.596 176.600 0.277 0.000 1.166 427 E CA -1.489 55.029 56.400 0.196 0.000 1.338 427 E CB 1.752 31.556 29.700 0.173 0.000 1.212 427 E HN 0.297 nan 8.360 nan 0.000 0.432 428 P HA -0.156 nan 4.420 nan 0.000 0.219 428 P C 1.518 178.918 177.300 0.166 0.000 1.150 428 P CA 0.481 63.718 63.100 0.228 0.000 0.814 428 P CB 0.469 32.260 31.700 0.152 0.000 0.787 429 L N 0.747 122.027 121.223 0.094 0.000 2.042 429 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 429 L C 2.653 179.523 176.870 0.001 0.000 1.076 429 L CA 2.037 56.903 54.840 0.042 0.000 0.749 429 L CB -1.258 40.819 42.059 0.030 0.000 0.893 429 L HN -0.173 nan 8.230 nan 0.000 0.432 430 K N -1.463 118.905 120.400 -0.053 0.000 2.001 430 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 430 K C 2.175 178.625 176.600 -0.250 0.000 1.050 430 K CA 2.380 58.541 56.287 -0.210 0.000 0.934 430 K CB -0.551 31.720 32.500 -0.383 0.000 0.718 430 K HN 0.395 nan 8.250 nan 0.000 0.443 431 Y N 0.482 120.778 120.300 -0.007 0.000 2.145 431 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 431 Y C 2.339 178.233 175.900 -0.011 0.000 1.145 431 Y CA 1.213 59.307 58.100 -0.010 0.000 1.148 431 Y CB -0.335 38.122 38.460 -0.005 0.000 0.981 431 Y HN -0.107 nan 8.280 nan 0.000 0.507 432 V N -0.985 119.009 119.914 0.133 0.000 2.343 432 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 432 V C 2.196 178.301 176.094 0.019 0.000 1.051 432 V CA 1.575 63.913 62.300 0.063 0.000 1.036 432 V CB -0.912 30.939 31.823 0.047 0.000 0.654 432 V HN 0.252 nan 8.190 nan 0.000 0.451 433 V N 0.098 120.008 119.914 -0.007 0.000 2.287 433 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 433 V C 2.462 178.533 176.094 -0.039 0.000 1.053 433 V CA 2.207 64.487 62.300 -0.033 0.000 1.027 433 V CB -0.733 31.057 31.823 -0.055 0.000 0.646 433 V HN 0.625 nan 8.190 nan 0.000 0.447 434 E N 0.429 120.600 120.200 -0.048 0.000 2.058 434 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 434 E C 2.350 178.942 176.600 -0.012 0.000 0.997 434 E CA 1.395 57.769 56.400 -0.044 0.000 0.801 434 E CB -0.387 29.276 29.700 -0.063 0.000 0.746 434 E HN 0.602 nan 8.360 nan 0.000 0.450 435 A N 1.572 124.401 122.820 0.014 0.000 1.933 435 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 435 A C 2.399 179.985 177.584 0.003 0.000 1.175 435 A CA 1.781 53.828 52.037 0.017 0.000 0.628 435 A CB -0.614 18.405 19.000 0.031 0.000 0.814 435 A HN 0.298 nan 8.150 nan 0.000 0.444 436 A N -0.124 122.695 122.820 -0.003 0.000 1.873 436 A HA 0.185 4.505 4.320 -0.000 0.000 0.215 436 A C 2.536 180.113 177.584 -0.011 0.000 1.186 436 A CA 2.073 54.106 52.037 -0.006 0.000 0.616 436 A CB -1.143 17.851 19.000 -0.009 0.000 0.823 436 A HN 1.094 nan 8.150 nan 0.000 0.442 437 A N 0.098 122.905 122.820 -0.021 0.000 1.884 437 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 437 A C 2.002 179.575 177.584 -0.018 0.000 1.197 437 A CA 2.362 54.383 52.037 -0.026 0.000 0.637 437 A CB -0.785 18.191 19.000 -0.040 0.000 0.827 437 A HN 0.677 nan 8.150 nan 0.000 0.450 438 E N 0.263 120.455 120.200 -0.014 0.000 2.097 438 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 438 E C 1.635 178.232 176.600 -0.005 0.000 1.000 438 E CA 1.813 58.208 56.400 -0.009 0.000 0.804 438 E CB -0.394 29.304 29.700 -0.003 0.000 0.740 438 E HN 0.799 nan 8.360 nan 0.000 0.454 439 I N -2.194 118.374 120.570 -0.003 0.000 3.883 439 I HA 0.165 4.335 4.170 -0.000 0.000 0.326 439 I C 1.962 178.079 176.117 0.001 0.000 1.283 439 I CA -0.043 61.257 61.300 -0.001 0.000 1.161 439 I CB -0.059 37.940 38.000 -0.000 0.000 1.012 439 I HN -0.031 nan 8.210 nan 0.000 0.421 440 K N 2.657 123.057 120.400 -0.000 0.000 2.097 440 K HA -0.281 4.038 4.320 -0.000 0.000 0.214 440 K C 1.127 177.731 176.600 0.006 0.000 1.052 440 K CA 2.840 59.129 56.287 0.003 0.000 0.932 440 K CB -0.368 32.130 32.500 -0.003 0.000 0.716 440 K HN 0.579 nan 8.250 nan 0.000 0.455 441 N N -0.179 118.523 118.700 0.003 0.000 2.336 441 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 441 N C 0.395 175.908 175.510 0.004 0.000 1.113 441 N CA 0.148 53.200 53.050 0.004 0.000 0.858 441 N CB 0.517 39.005 38.487 0.001 0.000 0.970 441 N HN 0.336 nan 8.380 nan 0.000 0.471 442 E N 0.183 120.385 120.200 0.004 0.000 2.478 442 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 442 E C 0.322 176.924 176.600 0.004 0.000 1.045 442 E CA 0.156 56.558 56.400 0.003 0.000 0.868 442 E CB 0.502 30.202 29.700 0.001 0.000 0.885 442 E HN 0.264 nan 8.360 nan 0.000 0.505 443 I N 0.000 120.575 120.570 0.009 0.000 2.984 443 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 443 I CA 0.000 61.307 61.300 0.012 0.000 1.566 443 I CB 0.000 38.016 38.000 0.026 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494