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 3m2u_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 0.000 177.512 177.584 -0.120 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 K N -0.013 120.224 120.400 -0.272 0.000 2.262 3 K HA 0.194 4.514 4.320 -0.001 0.000 0.200 3 K C -0.643 175.639 176.600 -0.531 0.000 1.049 3 K CA 1.144 57.134 56.287 -0.495 0.000 0.979 3 K CB 0.049 32.030 32.500 -0.866 0.000 0.773 3 K HN 0.525 nan 8.250 nan 0.000 0.474 4 F N 0.693 120.679 119.950 0.061 0.000 2.546 4 F HA 0.245 4.772 4.527 -0.001 0.000 0.320 4 F C 1.086 176.923 175.800 0.062 0.000 1.076 4 F CA -1.134 56.906 58.000 0.067 0.000 0.928 4 F CB 1.338 40.390 39.000 0.087 0.000 1.189 4 F HN -0.253 nan 8.300 nan 0.000 0.465 5 E N 0.241 120.591 120.200 0.250 0.000 2.442 5 E HA 0.013 4.362 4.350 -0.001 0.000 0.195 5 E C -0.480 176.212 176.600 0.155 0.000 1.030 5 E CA 0.342 56.835 56.400 0.155 0.000 0.869 5 E CB -0.381 29.389 29.700 0.117 0.000 0.857 5 E HN 0.692 nan 8.360 nan 0.000 0.505 6 D N 1.203 121.717 120.400 0.191 0.000 2.414 6 D HA 0.120 4.760 4.640 -0.001 0.000 0.242 6 D C 0.001 176.390 176.300 0.149 0.000 1.129 6 D CA 0.554 54.653 54.000 0.164 0.000 0.885 6 D CB 0.862 41.764 40.800 0.170 0.000 1.198 6 D HN -0.210 nan 8.370 nan 0.000 0.437 7 K N 0.486 120.966 120.400 0.134 0.000 2.328 7 K HA 0.708 5.028 4.320 -0.001 0.000 0.246 7 K C -1.036 175.632 176.600 0.114 0.000 0.955 7 K CA -1.131 55.221 56.287 0.108 0.000 0.817 7 K CB 2.261 34.810 32.500 0.082 0.000 1.208 7 K HN 0.314 nan 8.250 nan 0.000 0.432 8 V N -2.048 117.907 119.914 0.069 0.000 3.040 8 V HA 0.528 4.648 4.120 -0.001 0.000 0.312 8 V C -1.202 174.905 176.094 0.022 0.000 1.115 8 V CA -1.052 61.271 62.300 0.038 0.000 0.998 8 V CB 2.089 33.864 31.823 -0.080 0.000 1.042 8 V HN 0.574 nan 8.190 nan 0.000 0.433 9 D N 2.546 122.977 120.400 0.051 0.000 2.177 9 D HA 0.657 5.297 4.640 -0.001 0.000 0.247 9 D C -0.487 175.849 176.300 0.060 0.000 1.063 9 D CA 0.076 54.101 54.000 0.043 0.000 0.867 9 D CB 1.927 42.806 40.800 0.132 0.000 1.168 9 D HN 0.599 nan 8.370 nan 0.000 0.445 10 L N 2.353 123.526 121.223 -0.083 0.000 2.317 10 L HA 0.438 4.778 4.340 -0.001 0.000 0.281 10 L C -0.673 176.061 176.870 -0.226 0.000 1.024 10 L CA -0.867 53.942 54.840 -0.052 0.000 0.810 10 L CB 0.717 42.734 42.059 -0.070 0.000 1.240 10 L HN 0.271 nan 8.230 nan 0.000 0.427 11 Y N -0.188 120.045 120.300 -0.112 0.000 2.587 11 Y HA 0.353 4.903 4.550 -0.001 0.000 0.337 11 Y C 0.068 175.892 175.900 -0.126 0.000 1.065 11 Y CA -1.158 56.859 58.100 -0.137 0.000 1.126 11 Y CB 1.325 39.675 38.460 -0.182 0.000 1.279 11 Y HN 0.624 nan 8.280 nan 0.000 0.489 12 D N -1.387 119.010 120.400 -0.005 0.000 2.466 12 D HA 0.100 4.739 4.640 -0.001 0.000 0.262 12 D C 0.232 176.523 176.300 -0.016 0.000 1.177 12 D CA -0.567 53.415 54.000 -0.030 0.000 1.035 12 D CB 0.418 41.183 40.800 -0.058 0.000 1.105 12 D HN 0.570 nan 8.370 nan 0.000 0.551 13 D N -1.347 119.059 120.400 0.011 0.000 2.371 13 D HA -0.096 4.544 4.640 -0.001 0.000 0.234 13 D C 0.658 177.030 176.300 0.120 0.000 1.049 13 D CA 0.174 54.219 54.000 0.074 0.000 0.907 13 D CB -0.050 40.794 40.800 0.073 0.000 0.891 13 D HN 0.167 nan 8.370 nan 0.000 0.531 14 R N -0.549 119.961 120.500 0.016 0.000 2.472 14 R HA 0.345 4.685 4.340 -0.001 0.000 0.279 14 R C 1.303 177.426 176.300 -0.294 0.000 0.953 14 R CA 0.371 56.494 56.100 0.038 0.000 1.088 14 R CB 0.335 30.649 30.300 0.023 0.000 1.197 14 R HN 0.295 nan 8.270 nan 0.000 0.536 15 G N 1.507 109.888 108.800 -0.697 0.000 2.141 15 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.242 15 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.242 15 G C -0.149 174.534 174.900 -0.360 0.000 0.982 15 G CA -0.288 44.035 45.100 -1.295 0.000 0.662 15 G HN 0.250 nan 8.290 nan 0.000 0.527 16 N N 0.177 118.792 118.700 -0.142 0.000 2.479 16 N HA 0.487 5.227 4.740 -0.001 0.000 0.285 16 N C 0.276 175.735 175.510 -0.085 0.000 1.075 16 N CA -0.600 52.428 53.050 -0.038 0.000 0.967 16 N CB 1.819 40.259 38.487 -0.078 0.000 1.137 16 N HN 0.285 nan 8.380 nan 0.000 0.472 17 L N 2.284 123.338 121.223 -0.281 0.000 2.514 17 L HA -0.026 4.314 4.340 -0.001 0.000 0.280 17 L C 0.665 177.279 176.870 -0.426 0.000 1.223 17 L CA 0.607 54.975 54.840 -0.787 0.000 0.864 17 L CB 0.610 42.302 42.059 -0.611 0.000 1.118 17 L HN 0.408 nan 8.230 nan 0.000 0.494 18 V N 1.975 121.634 119.914 -0.426 0.000 2.996 18 V HA 0.339 4.458 4.120 -0.001 0.000 0.235 18 V C -0.143 175.826 176.094 -0.209 0.000 1.205 18 V CA 0.335 62.491 62.300 -0.241 0.000 1.225 18 V CB 0.319 32.033 31.823 -0.183 0.000 0.995 18 V HN 0.830 nan 8.190 nan 0.000 0.484 19 E N 0.642 120.704 120.200 -0.230 0.000 2.291 19 E HA 0.374 4.723 4.350 -0.001 0.000 0.276 19 E C -0.791 175.717 176.600 -0.153 0.000 0.896 19 E CA -0.463 55.843 56.400 -0.157 0.000 0.774 19 E CB 1.600 31.237 29.700 -0.106 0.000 1.227 19 E HN 0.606 nan 8.360 nan 0.000 0.413 20 E N 3.183 123.315 120.200 -0.114 0.000 2.250 20 E HA 0.350 4.700 4.350 -0.001 0.000 0.269 20 E C -0.633 175.947 176.600 -0.034 0.000 1.018 20 E CA -0.684 55.670 56.400 -0.078 0.000 0.873 20 E CB 0.948 30.611 29.700 -0.062 0.000 1.134 20 E HN 0.496 nan 8.360 nan 0.000 0.403 21 Q N -0.563 119.235 119.800 -0.004 0.000 2.453 21 Q HA -0.141 4.198 4.340 -0.001 0.000 0.330 21 Q C -1.109 174.899 176.000 0.014 0.000 1.417 21 Q CA 0.311 56.124 55.803 0.017 0.000 0.902 21 Q CB -1.408 27.341 28.738 0.017 0.000 1.154 21 Q HN 0.412 nan 8.270 nan 0.000 0.395 22 V N 1.303 121.223 119.914 0.011 0.000 2.407 22 V HA 0.315 4.434 4.120 -0.001 0.000 0.278 22 V C -1.754 174.361 176.094 0.036 0.000 1.037 22 V CA -1.671 60.635 62.300 0.011 0.000 0.900 22 V CB 1.291 33.110 31.823 -0.006 0.000 0.983 22 V HN 0.161 nan 8.190 nan 0.000 0.459 23 P HA 0.027 nan 4.420 nan 0.000 0.266 23 P C 0.711 178.063 177.300 0.087 0.000 1.195 23 P CA -0.165 62.979 63.100 0.074 0.000 0.768 23 P CB 0.672 32.412 31.700 0.067 0.000 0.838 24 L N 4.231 125.530 121.223 0.127 0.000 2.043 24 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 24 L C 1.791 178.748 176.870 0.146 0.000 1.075 24 L CA 2.028 56.951 54.840 0.137 0.000 0.752 24 L CB -1.080 41.088 42.059 0.182 0.000 0.891 24 L HN 0.384 nan 8.230 nan 0.000 0.432 25 E N -0.675 119.634 120.200 0.182 0.000 2.338 25 E HA -0.127 4.222 4.350 -0.001 0.000 0.197 25 E C 2.085 178.729 176.600 0.075 0.000 1.007 25 E CA 0.702 57.197 56.400 0.157 0.000 0.849 25 E CB -0.246 29.550 29.700 0.160 0.000 0.774 25 E HN 0.667 nan 8.360 nan 0.000 0.506 26 A N 0.605 123.458 122.820 0.055 0.000 2.121 26 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 26 A C 1.874 179.464 177.584 0.010 0.000 1.154 26 A CA 0.777 52.829 52.037 0.024 0.000 0.679 26 A CB -0.210 18.800 19.000 0.018 0.000 0.795 26 A HN 0.174 nan 8.150 nan 0.000 0.458 27 L N -0.476 120.758 121.223 0.019 0.000 2.607 27 L HA 0.113 4.452 4.340 -0.001 0.000 0.228 27 L C 1.181 178.040 176.870 -0.018 0.000 1.123 27 L CA -0.161 54.680 54.840 0.002 0.000 0.890 27 L CB 0.043 42.107 42.059 0.008 0.000 1.103 27 L HN 0.300 nan 8.230 nan 0.000 0.468 28 S N 0.628 116.316 115.700 -0.021 0.000 2.549 28 S HA 0.100 4.570 4.470 -0.001 0.000 0.286 28 S C -1.379 173.080 174.600 -0.236 0.000 1.314 28 S CA -1.074 57.055 58.200 -0.117 0.000 1.062 28 S CB 0.986 64.134 63.200 -0.087 0.000 0.865 28 S HN -0.051 nan 8.310 nan 0.000 0.498 29 P HA -0.058 nan 4.420 nan 0.000 0.219 29 P C 1.052 178.154 177.300 -0.331 0.000 1.146 29 P CA 1.033 63.917 63.100 -0.360 0.000 0.808 29 P CB 0.035 31.452 31.700 -0.473 0.000 0.779 30 L N -1.750 119.215 121.223 -0.430 0.000 2.275 30 L HA -0.079 4.260 4.340 -0.001 0.000 0.215 30 L C 2.148 178.947 176.870 -0.119 0.000 1.119 30 L CA 1.116 55.818 54.840 -0.231 0.000 0.790 30 L CB -0.341 41.608 42.059 -0.184 0.000 0.919 30 L HN -0.015 nan 8.230 nan 0.000 0.443 31 R N -1.646 118.787 120.500 -0.110 0.000 2.350 31 R HA 0.159 4.499 4.340 -0.001 0.000 0.199 31 R C 0.667 176.940 176.300 -0.045 0.000 0.876 31 R CA -0.036 56.032 56.100 -0.053 0.000 1.062 31 R CB -0.466 29.816 30.300 -0.029 0.000 1.263 31 R HN 0.147 nan 8.270 nan 0.000 0.641 32 N N 4.115 122.782 118.700 -0.054 0.000 2.442 32 N HA 0.042 4.782 4.740 -0.001 0.000 0.265 32 N C -1.776 173.718 175.510 -0.026 0.000 1.138 32 N CA -1.146 51.885 53.050 -0.032 0.000 0.956 32 N CB 1.786 40.254 38.487 -0.032 0.000 1.067 32 N HN -0.091 nan 8.380 nan 0.000 0.474 33 P HA 0.009 nan 4.420 nan 0.000 0.227 33 P C 0.777 178.076 177.300 -0.003 0.000 1.161 33 P CA 0.527 63.621 63.100 -0.010 0.000 0.788 33 P CB 0.226 31.924 31.700 -0.004 0.000 0.822 34 A N 0.227 123.055 122.820 0.014 0.000 1.929 34 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 34 A C 2.272 179.867 177.584 0.017 0.000 1.176 34 A CA 0.947 53.002 52.037 0.029 0.000 0.628 34 A CB -1.406 17.647 19.000 0.088 0.000 0.816 34 A HN 0.082 nan 8.150 nan 0.000 0.444 35 I N -0.391 120.180 120.570 0.001 0.000 2.179 35 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 35 I C 2.553 178.657 176.117 -0.022 0.000 1.088 35 I CA 1.903 63.194 61.300 -0.016 0.000 1.357 35 I CB -0.284 37.688 38.000 -0.047 0.000 1.051 35 I HN 0.402 nan 8.210 nan 0.000 0.409 36 K N 0.927 121.310 120.400 -0.029 0.000 2.032 36 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 36 K C 2.268 178.859 176.600 -0.016 0.000 1.048 36 K CA 2.041 58.312 56.287 -0.027 0.000 0.927 36 K CB -0.030 32.455 32.500 -0.026 0.000 0.712 36 K HN 0.147 nan 8.250 nan 0.000 0.441 37 S N 0.942 116.634 115.700 -0.013 0.000 2.359 37 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 37 S C 1.917 176.529 174.600 0.022 0.000 1.035 37 S CA 1.528 59.717 58.200 -0.018 0.000 1.018 37 S CB -0.266 62.907 63.200 -0.046 0.000 0.876 37 S HN 0.279 nan 8.310 nan 0.000 0.448 38 I N 0.924 121.526 120.570 0.053 0.000 2.142 38 I HA -0.164 4.006 4.170 -0.001 0.000 0.240 38 I C 2.223 178.399 176.117 0.097 0.000 1.078 38 I CA 0.972 62.368 61.300 0.161 0.000 1.343 38 I CB -0.454 37.616 38.000 0.117 0.000 1.046 38 I HN 0.140 nan 8.210 nan 0.000 0.405 39 V N 0.350 120.269 119.914 0.008 0.000 2.295 39 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 39 V C 2.416 178.475 176.094 -0.059 0.000 1.049 39 V CA 1.872 64.144 62.300 -0.047 0.000 1.024 39 V CB -0.743 31.048 31.823 -0.053 0.000 0.648 39 V HN 0.477 nan 8.190 nan 0.000 0.447 40 Q N -0.054 119.719 119.800 -0.045 0.000 2.124 40 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 40 Q C 2.378 178.320 176.000 -0.097 0.000 0.977 40 Q CA 1.573 57.320 55.803 -0.094 0.000 0.850 40 Q CB -0.544 28.157 28.738 -0.063 0.000 0.901 40 Q HN 0.732 nan 8.270 nan 0.000 0.429 41 G N 1.470 110.299 108.800 0.048 0.000 2.446 41 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 41 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 41 G C 1.413 176.459 174.900 0.244 0.000 1.168 41 G CA 0.533 45.764 45.100 0.218 0.000 0.771 41 G HN 0.167 nan 8.290 nan 0.000 0.551 42 I N 1.087 121.683 120.570 0.043 0.000 2.208 42 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 42 I C 2.630 178.679 176.117 -0.115 0.000 1.097 42 I CA 1.360 62.562 61.300 -0.162 0.000 1.363 42 I CB -0.838 36.996 38.000 -0.277 0.000 1.051 42 I HN 0.246 nan 8.210 nan 0.000 0.413 43 K N 0.503 120.791 120.400 -0.187 0.000 2.097 43 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 43 K C 1.864 178.250 176.600 -0.358 0.000 1.049 43 K CA 1.305 57.432 56.287 -0.266 0.000 0.933 43 K CB -0.129 32.156 32.500 -0.359 0.000 0.717 43 K HN 0.444 nan 8.250 nan 0.000 0.442 44 R N 0.065 120.328 120.500 -0.394 0.000 2.397 44 R HA 0.129 4.469 4.340 -0.001 0.000 0.241 44 R C -0.357 175.939 176.300 -0.008 0.000 0.914 44 R CA 0.025 55.921 56.100 -0.340 0.000 1.071 44 R CB 0.402 30.454 30.300 -0.413 0.000 1.116 44 R HN -0.195 nan 8.270 nan 0.000 0.524 45 T N 1.559 116.140 114.554 0.044 0.000 2.799 45 T HA 0.454 4.803 4.350 -0.001 0.000 0.286 45 T C -0.687 174.060 174.700 0.079 0.000 0.973 45 T CA -0.349 61.751 62.100 -0.000 0.000 1.035 45 T CB 2.095 70.910 68.868 -0.089 0.000 0.932 45 T HN -0.055 nan 8.240 nan 0.000 0.469 46 V N 1.883 121.793 119.914 -0.006 0.000 2.789 46 V HA 0.782 4.902 4.120 -0.001 0.000 0.311 46 V C -0.130 175.957 176.094 -0.011 0.000 1.073 46 V CA -1.255 61.091 62.300 0.077 0.000 0.921 46 V CB 1.946 33.809 31.823 0.067 0.000 1.009 46 V HN 1.049 nan 8.190 nan 0.000 0.426 47 A N 3.544 126.418 122.820 0.091 0.000 2.290 47 A HA 0.804 5.124 4.320 -0.001 0.000 0.310 47 A C -0.642 176.905 177.584 -0.063 0.000 1.202 47 A CA -0.461 51.589 52.037 0.020 0.000 0.837 47 A CB 1.044 20.128 19.000 0.140 0.000 1.139 47 A HN 0.730 nan 8.150 nan 0.000 0.509 48 V N 3.397 123.214 119.914 -0.161 0.000 2.384 48 V HA 0.253 4.373 4.120 -0.001 0.000 0.287 48 V C -0.035 175.944 176.094 -0.191 0.000 1.020 48 V CA -0.778 61.359 62.300 -0.271 0.000 0.850 48 V CB 1.453 32.899 31.823 -0.628 0.000 0.987 48 V HN 0.876 nan 8.190 nan 0.000 0.436 49 N N 4.629 123.250 118.700 -0.132 0.000 2.767 49 N HA 0.318 5.058 4.740 -0.001 0.000 0.238 49 N C 0.780 176.248 175.510 -0.070 0.000 1.083 49 N CA -0.167 52.838 53.050 -0.075 0.000 0.964 49 N CB 0.708 39.172 38.487 -0.038 0.000 1.252 49 N HN 0.662 nan 8.380 nan 0.000 0.512 50 L N 1.115 122.296 121.223 -0.069 0.000 2.083 50 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 50 L C 2.163 179.036 176.870 0.004 0.000 1.083 50 L CA 1.040 55.867 54.840 -0.022 0.000 0.752 50 L CB -0.147 41.920 42.059 0.015 0.000 0.899 50 L HN 0.586 nan 8.230 nan 0.000 0.433 51 E N 0.450 120.651 120.200 0.001 0.000 2.085 51 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 51 E C 2.167 178.767 176.600 0.001 0.000 0.994 51 E CA 1.293 57.696 56.400 0.005 0.000 0.801 51 E CB -0.152 29.550 29.700 0.004 0.000 0.743 51 E HN 0.461 nan 8.360 nan 0.000 0.453 52 G N 1.249 110.046 108.800 -0.005 0.000 2.418 52 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 52 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 52 G C 1.599 176.499 174.900 -0.000 0.000 1.158 52 G CA 0.921 46.019 45.100 -0.002 0.000 0.771 52 G HN 0.257 nan 8.290 nan 0.000 0.545 53 I N 0.444 121.013 120.570 -0.002 0.000 2.163 53 I HA -0.190 3.980 4.170 -0.001 0.000 0.243 53 I C 2.671 178.793 176.117 0.008 0.000 1.085 53 I CA 1.698 63.003 61.300 0.008 0.000 1.347 53 I CB -0.232 37.779 38.000 0.018 0.000 1.044 53 I HN 0.297 nan 8.210 nan 0.000 0.408 54 E N 1.020 121.224 120.200 0.006 0.000 2.077 54 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 54 E C 1.902 178.492 176.600 -0.017 0.000 0.989 54 E CA 1.362 57.755 56.400 -0.011 0.000 0.800 54 E CB 0.069 29.765 29.700 -0.006 0.000 0.746 54 E HN 0.427 nan 8.360 nan 0.000 0.452 55 N N 0.350 119.046 118.700 -0.008 0.000 2.216 55 N HA -0.091 4.648 4.740 -0.001 0.000 0.183 55 N C 1.585 177.092 175.510 -0.005 0.000 1.017 55 N CA 1.151 54.196 53.050 -0.007 0.000 0.861 55 N CB -0.357 38.129 38.487 -0.002 0.000 0.986 55 N HN 0.238 nan 8.380 nan 0.000 0.428 56 A N 1.191 124.011 122.820 0.000 0.000 1.902 56 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 56 A C 2.357 179.941 177.584 0.001 0.000 1.181 56 A CA 0.921 52.961 52.037 0.005 0.000 0.623 56 A CB -0.716 18.290 19.000 0.011 0.000 0.818 56 A HN 0.204 nan 8.150 nan 0.000 0.443 57 L N -0.798 120.422 121.223 -0.005 0.000 2.056 57 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 57 L C 2.630 179.488 176.870 -0.020 0.000 1.078 57 L CA 1.872 56.705 54.840 -0.012 0.000 0.749 57 L CB -0.403 41.642 42.059 -0.023 0.000 0.901 57 L HN 0.438 nan 8.230 nan 0.000 0.433 58 K N -0.152 120.232 120.400 -0.027 0.000 2.103 58 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 58 K C 1.858 178.448 176.600 -0.017 0.000 1.048 58 K CA 1.986 58.257 56.287 -0.028 0.000 0.930 58 K CB -0.001 32.482 32.500 -0.028 0.000 0.716 58 K HN 0.444 nan 8.250 nan 0.000 0.444 59 T N -3.411 111.137 114.554 -0.010 0.000 3.040 59 T HA 0.337 4.686 4.350 -0.001 0.000 0.250 59 T C 0.784 175.484 174.700 -0.000 0.000 1.058 59 T CA 0.372 62.469 62.100 -0.004 0.000 0.988 59 T CB 0.430 69.297 68.868 -0.001 0.000 0.993 59 T HN 0.268 nan 8.240 nan 0.000 0.519 60 A N 1.012 123.833 122.820 0.000 0.000 2.860 60 A HA -0.191 4.129 4.320 -0.001 0.000 0.267 60 A C 0.382 177.972 177.584 0.009 0.000 1.421 60 A CA 1.034 53.075 52.037 0.006 0.000 0.831 60 A CB -2.560 16.444 19.000 0.006 0.000 1.041 60 A HN 0.638 nan 8.150 nan 0.000 0.623 61 K N 0.321 120.727 120.400 0.010 0.000 2.184 61 K HA 0.451 4.770 4.320 -0.001 0.000 0.259 61 K C 0.004 176.614 176.600 0.018 0.000 1.119 61 K CA 0.398 56.693 56.287 0.013 0.000 0.991 61 K CB 0.747 33.254 32.500 0.011 0.000 1.522 61 K HN 0.851 nan 8.250 nan 0.000 0.405 62 V N -2.137 117.790 119.914 0.021 0.000 3.040 62 V HA 0.853 4.973 4.120 -0.001 0.000 0.312 62 V C 0.631 176.744 176.094 0.032 0.000 1.115 62 V CA -0.364 61.953 62.300 0.028 0.000 0.998 62 V CB 1.560 33.401 31.823 0.029 0.000 1.042 62 V HN 0.732 nan 8.190 nan 0.000 0.433 63 G N -0.075 108.750 108.800 0.041 0.000 2.157 63 G HA2 0.412 4.372 3.960 -0.001 0.000 0.239 63 G HA3 0.412 4.372 3.960 -0.001 0.000 0.239 63 G C 1.293 176.218 174.900 0.043 0.000 0.982 63 G CA 0.322 45.449 45.100 0.046 0.000 0.650 63 G HN 3.091 nan 8.290 nan 0.000 0.527 64 G N -1.467 107.357 108.800 0.040 0.000 2.354 64 G HA2 0.430 4.389 3.960 -0.001 0.000 0.582 64 G HA3 0.430 4.389 3.960 -0.001 0.000 0.582 64 G C -2.893 172.024 174.900 0.029 0.000 1.316 64 G CA -0.072 45.050 45.100 0.036 0.000 0.995 64 G HN 0.682 nan 8.290 nan 0.000 0.573 65 P HA 0.393 nan 4.420 nan 0.000 0.261 65 P C 0.834 178.146 177.300 0.020 0.000 1.183 65 P CA 2.068 65.182 63.100 0.024 0.000 0.761 65 P CB 1.006 32.721 31.700 0.024 0.000 0.785 66 A N 1.422 124.253 122.820 0.019 0.000 3.153 66 A HA -0.245 4.075 4.320 -0.001 0.000 0.265 66 A C 0.718 178.311 177.584 0.014 0.000 1.212 66 A CA 1.007 53.053 52.037 0.015 0.000 1.018 66 A CB -2.440 16.568 19.000 0.014 0.000 1.130 66 A HN 0.564 nan 8.150 nan 0.000 0.873 67 C N -0.120 119.190 119.300 0.017 0.000 2.539 67 C HA 0.689 5.149 4.460 -0.001 0.000 0.392 67 C C 0.557 175.556 174.990 0.015 0.000 1.269 67 C CA 0.403 59.430 59.018 0.016 0.000 2.250 67 C CB 0.954 28.706 27.740 0.020 0.000 2.584 67 C HN 0.739 nan 8.230 nan 0.000 0.589 68 K N 2.026 122.434 120.400 0.013 0.000 2.557 68 K HA 0.578 4.898 4.320 -0.001 0.000 0.261 68 K C -1.860 174.747 176.600 0.011 0.000 0.932 68 K CA -0.472 55.822 56.287 0.011 0.000 0.829 68 K CB 1.002 33.507 32.500 0.009 0.000 1.358 68 K HN 0.698 nan 8.250 nan 0.000 0.430 69 I N 5.057 125.633 120.570 0.011 0.000 2.405 69 I HA 0.270 4.440 4.170 -0.001 0.000 0.280 69 I C 0.045 176.167 176.117 0.008 0.000 1.027 69 I CA -0.721 60.585 61.300 0.011 0.000 1.161 69 I CB 1.355 39.363 38.000 0.013 0.000 1.300 69 I HN 0.527 nan 8.210 nan 0.000 0.463 70 M N 4.478 124.082 119.600 0.006 0.000 2.248 70 M HA 0.152 4.632 4.480 -0.001 0.000 0.345 70 M C 1.364 177.666 176.300 0.004 0.000 1.243 70 M CA 1.074 56.376 55.300 0.004 0.000 1.090 70 M CB 0.340 32.941 32.600 0.003 0.000 1.683 70 M HN 0.953 nan 8.290 nan 0.000 0.450 71 G N 1.867 110.669 108.800 0.003 0.000 2.175 71 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.244 71 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.244 71 G C 0.808 175.711 174.900 0.005 0.000 0.982 71 G CA -0.305 44.797 45.100 0.002 0.000 0.641 71 G HN 0.638 nan 8.290 nan 0.000 0.527 72 R N 0.596 121.101 120.500 0.008 0.000 2.362 72 R HA 0.222 4.562 4.340 -0.001 0.000 0.227 72 R C 0.473 176.778 176.300 0.008 0.000 0.905 72 R CA 0.082 56.189 56.100 0.012 0.000 1.067 72 R CB 0.145 30.455 30.300 0.016 0.000 1.078 72 R HN 0.572 nan 8.270 nan 0.000 0.516 73 E N 1.000 121.201 120.200 0.002 0.000 2.481 73 E HA 0.061 4.410 4.350 -0.001 0.000 0.263 73 E C -0.414 176.180 176.600 -0.011 0.000 0.992 73 E CA 0.715 57.112 56.400 -0.006 0.000 0.938 73 E CB 0.438 30.133 29.700 -0.009 0.000 0.933 73 E HN 0.025 nan 8.360 nan 0.000 0.453 74 L N 2.532 123.742 121.223 -0.023 0.000 2.439 74 L HA 0.304 4.644 4.340 -0.001 0.000 0.270 74 L C -0.906 175.922 176.870 -0.071 0.000 0.972 74 L CA -0.878 53.937 54.840 -0.041 0.000 0.836 74 L CB 1.928 43.966 42.059 -0.036 0.000 1.255 74 L HN 0.419 nan 8.230 nan 0.000 0.404 75 D N 4.792 125.140 120.400 -0.087 0.000 2.443 75 D HA 0.492 5.132 4.640 -0.001 0.000 0.221 75 D C -1.025 175.154 176.300 -0.203 0.000 1.097 75 D CA 0.019 53.952 54.000 -0.112 0.000 0.865 75 D CB 0.723 41.478 40.800 -0.074 0.000 1.034 75 D HN 0.300 nan 8.370 nan 0.000 0.511 76 L N 2.574 123.619 121.223 -0.297 0.000 2.365 76 L HA 0.313 4.653 4.340 -0.001 0.000 0.273 76 L C 0.137 176.720 176.870 -0.479 0.000 1.000 76 L CA -1.013 53.449 54.840 -0.631 0.000 0.819 76 L CB 2.115 43.663 42.059 -0.851 0.000 1.284 76 L HN 0.141 nan 8.230 nan 0.000 0.418 77 D N 2.693 122.814 120.400 -0.465 0.000 2.713 77 D HA 0.199 4.839 4.640 -0.001 0.000 0.229 77 D C 0.974 177.373 176.300 0.164 0.000 1.136 77 D CA 0.149 54.112 54.000 -0.061 0.000 1.010 77 D CB 0.253 41.094 40.800 0.068 0.000 1.084 77 D HN 0.413 nan 8.370 nan 0.000 0.495 78 I N 0.395 121.016 120.570 0.085 0.000 2.233 78 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 78 I C 2.215 178.443 176.117 0.185 0.000 1.093 78 I CA 0.527 61.981 61.300 0.256 0.000 1.380 78 I CB 0.131 38.226 38.000 0.157 0.000 1.067 78 I HN 0.155 nan 8.210 nan 0.000 0.413 79 V N 0.867 120.845 119.914 0.106 0.000 2.515 79 V HA -0.174 3.946 4.120 -0.001 0.000 0.250 79 V C 2.472 178.617 176.094 0.084 0.000 1.058 79 V CA 1.982 64.331 62.300 0.082 0.000 1.064 79 V CB -1.248 30.604 31.823 0.049 0.000 0.675 79 V HN 0.585 nan 8.190 nan 0.000 0.461 80 G N -0.101 108.754 108.800 0.093 0.000 2.509 80 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.218 80 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.218 80 G C 1.029 175.987 174.900 0.097 0.000 1.124 80 G CA 0.502 45.653 45.100 0.085 0.000 0.776 80 G HN 0.549 nan 8.290 nan 0.000 0.547 81 N N 0.270 119.051 118.700 0.136 0.000 2.338 81 N HA 0.255 4.995 4.740 -0.001 0.000 0.251 81 N C 1.770 177.324 175.510 0.073 0.000 1.199 81 N CA 0.415 53.520 53.050 0.093 0.000 0.879 81 N CB 1.051 39.597 38.487 0.098 0.000 1.159 81 N HN 0.218 nan 8.380 nan 0.000 0.514 82 A N 1.103 123.975 122.820 0.087 0.000 1.933 82 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 82 A C 2.096 179.720 177.584 0.067 0.000 1.175 82 A CA 1.332 53.425 52.037 0.093 0.000 0.628 82 A CB -0.260 18.794 19.000 0.091 0.000 0.814 82 A HN 0.399 nan 8.150 nan 0.000 0.444 83 E N -0.416 119.806 120.200 0.037 0.000 2.077 83 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 83 E C 2.198 178.793 176.600 -0.008 0.000 0.989 83 E CA 1.342 57.752 56.400 0.018 0.000 0.800 83 E CB -0.183 29.522 29.700 0.008 0.000 0.746 83 E HN 0.566 nan 8.360 nan 0.000 0.452 84 S N -0.096 115.588 115.700 -0.026 0.000 2.368 84 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 84 S C 1.992 176.541 174.600 -0.086 0.000 1.029 84 S CA 1.048 59.211 58.200 -0.063 0.000 0.988 84 S CB -0.271 62.877 63.200 -0.088 0.000 0.838 84 S HN 0.336 nan 8.310 nan 0.000 0.462 85 I N 1.580 122.112 120.570 -0.064 0.000 2.179 85 I HA -0.152 4.017 4.170 -0.001 0.000 0.242 85 I C 2.818 178.850 176.117 -0.142 0.000 1.088 85 I CA 1.198 62.450 61.300 -0.079 0.000 1.357 85 I CB -0.499 37.524 38.000 0.038 0.000 1.051 85 I HN 0.391 nan 8.210 nan 0.000 0.409 86 A N 0.605 123.406 122.820 -0.031 0.000 1.898 86 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 86 A C 2.533 180.040 177.584 -0.129 0.000 1.181 86 A CA 1.714 53.724 52.037 -0.045 0.000 0.620 86 A CB -0.821 18.255 19.000 0.127 0.000 0.819 86 A HN 0.425 nan 8.150 nan 0.000 0.442 87 A N -0.103 122.665 122.820 -0.086 0.000 1.902 87 A HA 0.148 4.468 4.320 -0.001 0.000 0.217 87 A C 2.480 179.987 177.584 -0.128 0.000 1.181 87 A CA 2.090 54.074 52.037 -0.088 0.000 0.623 87 A CB -0.938 18.024 19.000 -0.063 0.000 0.818 87 A HN 1.029 nan 8.150 nan 0.000 0.443 88 A N -0.253 122.472 122.820 -0.159 0.000 1.930 88 A HA 0.223 4.543 4.320 -0.001 0.000 0.217 88 A C 2.488 179.936 177.584 -0.227 0.000 1.175 88 A CA 1.882 53.818 52.037 -0.168 0.000 0.627 88 A CB -0.944 17.956 19.000 -0.167 0.000 0.815 88 A HN 1.009 nan 8.150 nan 0.000 0.443 89 A N 0.014 122.610 122.820 -0.373 0.000 1.877 89 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 89 A C 2.134 179.549 177.584 -0.282 0.000 1.186 89 A CA 2.043 53.775 52.037 -0.508 0.000 0.620 89 A CB -0.486 17.752 19.000 -1.270 0.000 0.822 89 A HN 0.549 nan 8.150 nan 0.000 0.443 90 K N -0.172 120.104 120.400 -0.206 0.000 2.097 90 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 90 K C 1.878 178.430 176.600 -0.081 0.000 1.049 90 K CA 1.556 57.783 56.287 -0.100 0.000 0.933 90 K CB -0.193 32.268 32.500 -0.064 0.000 0.717 90 K HN 0.605 nan 8.250 nan 0.000 0.442 91 E N 0.106 120.250 120.200 -0.093 0.000 2.130 91 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 91 E C 2.005 178.564 176.600 -0.068 0.000 0.998 91 E CA 1.729 58.085 56.400 -0.073 0.000 0.806 91 E CB -0.075 29.579 29.700 -0.077 0.000 0.738 91 E HN 0.462 nan 8.360 nan 0.000 0.459 92 M N -0.200 119.348 119.600 -0.087 0.000 2.287 92 M HA -0.027 4.452 4.480 -0.001 0.000 0.266 92 M C 2.250 178.519 176.300 -0.052 0.000 1.079 92 M CA 0.853 56.111 55.300 -0.070 0.000 1.146 92 M CB 0.006 32.555 32.600 -0.085 0.000 1.374 92 M HN 0.068 nan 8.290 nan 0.000 0.435 93 I N 0.413 120.953 120.570 -0.049 0.000 2.315 93 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 93 I C 1.595 177.707 176.117 -0.008 0.000 1.117 93 I CA 0.570 61.862 61.300 -0.015 0.000 1.404 93 I CB -0.398 37.608 38.000 0.010 0.000 1.071 93 I HN 0.394 nan 8.210 nan 0.000 0.419 94 Q N 0.617 120.408 119.800 -0.015 0.000 2.492 94 Q HA 0.075 4.414 4.340 -0.001 0.000 0.238 94 Q C 0.703 176.695 176.000 -0.014 0.000 1.045 94 Q CA -0.121 55.677 55.803 -0.008 0.000 0.934 94 Q CB 1.253 29.983 28.738 -0.013 0.000 1.276 94 Q HN 0.016 nan 8.270 nan 0.000 0.521 95 V N 0.324 120.233 119.914 -0.008 0.000 2.521 95 V HA 0.037 4.156 4.120 -0.001 0.000 0.239 95 V C 0.949 177.035 176.094 -0.014 0.000 1.053 95 V CA 1.521 63.812 62.300 -0.014 0.000 1.073 95 V CB 0.534 32.351 31.823 -0.010 0.000 0.746 95 V HN 1.045 nan 8.190 nan 0.000 0.476 96 T N -0.872 113.677 114.554 -0.009 0.000 2.907 96 T HA 0.554 4.903 4.350 -0.001 0.000 0.292 96 T C -0.581 174.112 174.700 -0.012 0.000 1.043 96 T CA -0.757 61.337 62.100 -0.011 0.000 1.003 96 T CB 2.030 70.893 68.868 -0.009 0.000 1.084 96 T HN 0.446 nan 8.240 nan 0.000 0.483 97 E N 1.218 121.410 120.200 -0.015 0.000 2.418 97 E HA 0.205 4.555 4.350 -0.001 0.000 0.261 97 E C -0.399 176.194 176.600 -0.012 0.000 1.070 97 E CA -0.604 55.786 56.400 -0.015 0.000 0.931 97 E CB 0.088 29.777 29.700 -0.018 0.000 0.954 97 E HN 0.706 nan 8.360 nan 0.000 0.439 98 D N 0.018 120.411 120.400 -0.013 0.000 3.079 98 D HA -0.156 4.484 4.640 -0.001 0.000 0.214 98 D C 0.052 176.346 176.300 -0.009 0.000 1.145 98 D CA 1.727 55.720 54.000 -0.012 0.000 0.958 98 D CB -1.234 39.559 40.800 -0.011 0.000 1.117 98 D HN 0.706 nan 8.370 nan 0.000 0.416 99 D N 1.109 121.505 120.400 -0.006 0.000 2.425 99 D HA 0.126 4.766 4.640 -0.001 0.000 0.274 99 D C 0.924 177.223 176.300 -0.001 0.000 1.242 99 D CA 0.011 54.011 54.000 -0.000 0.000 1.060 99 D CB 0.263 41.066 40.800 0.006 0.000 1.112 99 D HN 0.023 nan 8.370 nan 0.000 0.561 100 D N -1.730 118.674 120.400 0.006 0.000 2.370 100 D HA 0.021 4.660 4.640 -0.001 0.000 0.230 100 D C -0.239 176.064 176.300 0.006 0.000 1.143 100 D CA -0.364 53.635 54.000 -0.000 0.000 0.834 100 D CB -0.996 39.803 40.800 -0.002 0.000 0.944 100 D HN 0.142 nan 8.370 nan 0.000 0.504 101 T N 1.200 115.762 114.554 0.013 0.000 2.916 101 T HA 0.169 4.519 4.350 -0.001 0.000 0.303 101 T C -0.044 174.656 174.700 -0.000 0.000 1.025 101 T CA -0.181 61.929 62.100 0.018 0.000 1.142 101 T CB 0.628 69.506 68.868 0.017 0.000 0.947 101 T HN 0.189 nan 8.240 nan 0.000 0.544 102 N N 1.927 120.626 118.700 -0.002 0.000 2.295 102 N HA 0.474 5.214 4.740 -0.001 0.000 0.293 102 N C -1.717 173.794 175.510 0.002 0.000 1.040 102 N CA -0.648 52.391 53.050 -0.018 0.000 0.840 102 N CB 1.531 39.988 38.487 -0.049 0.000 1.468 102 N HN 0.296 nan 8.380 nan 0.000 0.478 103 V N 2.717 122.638 119.914 0.012 0.000 2.482 103 V HA 0.466 4.586 4.120 -0.001 0.000 0.295 103 V C -0.647 175.465 176.094 0.029 0.000 1.026 103 V CA -0.726 61.602 62.300 0.047 0.000 0.856 103 V CB 1.358 33.228 31.823 0.077 0.000 1.001 103 V HN 0.735 nan 8.190 nan 0.000 0.424 104 E N 4.897 125.110 120.200 0.021 0.000 2.241 104 E HA 0.548 4.898 4.350 -0.001 0.000 0.263 104 E C -1.314 175.293 176.600 0.013 0.000 0.882 104 E CA -0.701 55.702 56.400 0.004 0.000 0.769 104 E CB 1.729 31.414 29.700 -0.025 0.000 1.185 104 E HN 0.626 nan 8.360 nan 0.000 0.415 105 L N 4.751 125.987 121.223 0.022 0.000 2.426 105 L HA 0.373 4.713 4.340 -0.001 0.000 0.271 105 L C -0.145 176.729 176.870 0.006 0.000 1.169 105 L CA -0.115 54.738 54.840 0.022 0.000 0.836 105 L CB 0.349 42.428 42.059 0.032 0.000 1.112 105 L HN 0.491 nan 8.230 nan 0.000 0.465 106 L N 1.055 122.280 121.223 0.003 0.000 2.376 106 L HA 0.536 4.876 4.340 -0.001 0.000 0.258 106 L C 0.679 177.552 176.870 0.005 0.000 1.013 106 L CA -0.713 54.127 54.840 0.000 0.000 0.822 106 L CB 1.897 43.952 42.059 -0.006 0.000 1.388 106 L HN 0.781 nan 8.230 nan 0.000 0.413 107 G N 0.681 109.485 108.800 0.006 0.000 2.273 107 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.280 107 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.280 107 G C 0.854 175.761 174.900 0.011 0.000 1.047 107 G CA 0.681 45.786 45.100 0.008 0.000 0.869 107 G HN 1.565 nan 8.290 nan 0.000 0.502 108 G N -1.463 107.344 108.800 0.012 0.000 2.225 108 G HA2 0.268 4.228 3.960 -0.001 0.000 0.267 108 G HA3 0.268 4.228 3.960 -0.001 0.000 0.267 108 G C 1.887 176.800 174.900 0.022 0.000 1.024 108 G CA 0.897 46.006 45.100 0.015 0.000 0.784 108 G HN 2.696 nan 8.290 nan 0.000 0.507 109 G N -1.196 107.618 108.800 0.023 0.000 2.195 109 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.246 109 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.246 109 G C 1.096 176.014 174.900 0.030 0.000 0.984 109 G CA 1.176 46.297 45.100 0.034 0.000 0.633 109 G HN 0.889 nan 8.290 nan 0.000 0.525 110 K N -0.618 119.793 120.400 0.018 0.000 2.217 110 K HA 0.111 4.430 4.320 -0.001 0.000 0.202 110 K C 1.324 177.921 176.600 -0.005 0.000 1.051 110 K CA 0.750 57.044 56.287 0.011 0.000 0.952 110 K CB 0.063 32.568 32.500 0.008 0.000 0.736 110 K HN 0.274 nan 8.250 nan 0.000 0.453 111 R N -0.913 119.582 120.500 -0.010 0.000 2.837 111 R HA 0.525 4.865 4.340 -0.001 0.000 0.271 111 R C -1.702 174.576 176.300 -0.037 0.000 0.993 111 R CA -0.554 55.526 56.100 -0.033 0.000 0.931 111 R CB 2.094 32.381 30.300 -0.021 0.000 1.206 111 R HN 0.045 nan 8.270 nan 0.000 0.474 112 A N 1.988 124.762 122.820 -0.076 0.000 2.374 112 A HA 0.565 4.885 4.320 -0.001 0.000 0.305 112 A C -1.406 176.131 177.584 -0.077 0.000 1.053 112 A CA -0.702 51.302 52.037 -0.056 0.000 0.726 112 A CB 1.075 20.055 19.000 -0.034 0.000 1.229 112 A HN 0.684 nan 8.150 nan 0.000 0.431 113 L N 3.123 124.310 121.223 -0.060 0.000 2.326 113 L HA 0.727 5.066 4.340 -0.001 0.000 0.278 113 L C -1.189 175.648 176.870 -0.056 0.000 1.092 113 L CA -0.349 54.432 54.840 -0.097 0.000 0.810 113 L CB 1.085 43.078 42.059 -0.111 0.000 1.153 113 L HN 0.447 nan 8.230 nan 0.000 0.439 114 V N 4.745 124.618 119.914 -0.069 0.000 2.638 114 V HA 0.385 4.505 4.120 -0.001 0.000 0.306 114 V C -0.778 175.301 176.094 -0.024 0.000 1.052 114 V CA -0.561 61.742 62.300 0.004 0.000 0.885 114 V CB 1.815 33.687 31.823 0.082 0.000 0.999 114 V HN 0.769 nan 8.190 nan 0.000 0.424 115 Q N 3.278 123.075 119.800 -0.004 0.000 2.363 115 Q HA 0.503 4.843 4.340 -0.001 0.000 0.265 115 Q C -0.832 175.209 176.000 0.068 0.000 1.032 115 Q CA -0.599 55.206 55.803 0.004 0.000 0.746 115 Q CB 2.474 31.183 28.738 -0.049 0.000 1.237 115 Q HN 0.598 nan 8.270 nan 0.000 0.475 116 V N 4.887 124.889 119.914 0.147 0.000 2.740 116 V HA 0.091 4.211 4.120 -0.001 0.000 0.303 116 V C -1.565 174.691 176.094 0.269 0.000 1.054 116 V CA -0.882 61.554 62.300 0.227 0.000 1.106 116 V CB 0.184 32.227 31.823 0.366 0.000 0.957 116 V HN 0.624 nan 8.190 nan 0.000 0.486 117 P HA 0.127 nan 4.420 nan 0.000 0.272 117 P C 0.487 177.955 177.300 0.281 0.000 1.254 117 P CA -0.142 63.056 63.100 0.163 0.000 0.795 117 P CB 0.653 32.403 31.700 0.084 0.000 1.022 118 S N 0.138 115.959 115.700 0.202 0.000 2.414 118 S HA -0.030 4.440 4.470 -0.001 0.000 0.227 118 S C 2.022 176.740 174.600 0.196 0.000 1.022 118 S CA 1.124 59.468 58.200 0.241 0.000 0.958 118 S CB -0.823 62.449 63.200 0.120 0.000 0.797 118 S HN 0.607 nan 8.310 nan 0.000 0.493 119 A N 2.228 125.107 122.820 0.099 0.000 1.969 119 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 119 A C 2.106 179.684 177.584 -0.010 0.000 1.169 119 A CA 1.006 53.068 52.037 0.041 0.000 0.635 119 A CB -0.385 18.626 19.000 0.018 0.000 0.810 119 A HN 0.392 nan 8.150 nan 0.000 0.445 120 R N -1.302 119.161 120.500 -0.062 0.000 2.080 120 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 120 R C 1.659 177.740 176.300 -0.364 0.000 1.137 120 R CA 1.876 57.824 56.100 -0.254 0.000 0.943 120 R CB -0.582 29.497 30.300 -0.368 0.000 0.846 120 R HN 0.577 nan 8.270 nan 0.000 0.431 121 F N 0.925 120.894 119.950 0.032 0.000 2.502 121 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 121 F C 1.675 177.495 175.800 0.034 0.000 1.111 121 F CA 0.632 58.657 58.000 0.042 0.000 1.445 121 F CB -0.135 38.900 39.000 0.059 0.000 1.081 121 F HN -0.069 nan 8.300 nan 0.000 0.558 122 D N -0.214 120.257 120.400 0.117 0.000 2.312 122 D HA -0.056 4.583 4.640 -0.001 0.000 0.211 122 D C 1.674 177.997 176.300 0.038 0.000 0.964 122 D CA 1.091 55.137 54.000 0.078 0.000 0.877 122 D CB 0.082 40.916 40.800 0.058 0.000 0.924 122 D HN 0.274 nan 8.370 nan 0.000 0.515 123 V N -3.182 116.736 119.914 0.006 0.000 3.111 123 V HA 0.691 4.811 4.120 -0.001 0.000 0.343 123 V C 0.180 176.254 176.094 -0.033 0.000 1.417 123 V CA -0.620 61.672 62.300 -0.014 0.000 1.142 123 V CB 0.082 31.889 31.823 -0.027 0.000 1.114 123 V HN -0.003 nan 8.190 nan 0.000 0.520 124 A N 0.070 122.875 122.820 -0.024 0.000 2.380 124 A HA 0.957 5.277 4.320 -0.001 0.000 0.315 124 A C 1.136 178.735 177.584 0.025 0.000 1.101 124 A CA 0.027 52.045 52.037 -0.032 0.000 0.771 124 A CB 1.954 20.899 19.000 -0.092 0.000 1.287 124 A HN 0.781 nan 8.150 nan 0.000 0.436 125 A N 0.546 123.374 122.820 0.013 0.000 1.968 125 A HA 0.305 4.625 4.320 -0.001 0.000 0.217 125 A C 0.974 178.596 177.584 0.065 0.000 1.169 125 A CA 2.080 54.136 52.037 0.032 0.000 0.638 125 A CB -0.325 18.681 19.000 0.009 0.000 0.812 125 A HN 0.993 nan 8.150 nan 0.000 0.446 126 E N -3.177 117.060 120.200 0.061 0.000 2.909 126 E HA 0.437 4.786 4.350 -0.001 0.000 0.119 126 E C 0.209 176.942 176.600 0.222 0.000 1.056 126 E CA 0.015 56.474 56.400 0.098 0.000 0.788 126 E CB -0.166 29.480 29.700 -0.091 0.000 2.111 126 E HN 0.343 nan 8.360 nan 0.000 0.447 127 Y N -1.925 118.502 120.300 0.211 0.000 2.563 127 Y HA 0.575 5.125 4.550 -0.000 0.000 0.250 127 Y C 1.184 177.279 175.900 0.324 0.000 1.126 127 Y CA -0.193 58.108 58.100 0.335 0.000 1.231 127 Y CB 0.293 38.849 38.460 0.161 0.000 1.288 127 Y HN 0.201 nan 8.280 nan 0.000 0.537 128 S N 1.060 116.689 115.700 -0.118 0.000 2.507 128 S HA -0.060 4.410 4.470 -0.001 0.000 0.235 128 S C 2.161 176.810 174.600 0.082 0.000 0.988 128 S CA 0.949 59.146 58.200 -0.004 0.000 0.944 128 S CB -0.270 62.855 63.200 -0.125 0.000 0.762 128 S HN 0.680 nan 8.310 nan 0.000 0.526 129 A N 1.582 124.438 122.820 0.061 0.000 2.019 129 A HA 0.078 4.398 4.320 -0.001 0.000 0.219 129 A C 2.294 179.943 177.584 0.108 0.000 1.164 129 A CA 1.507 53.519 52.037 -0.041 0.000 0.644 129 A CB -0.851 17.919 19.000 -0.383 0.000 0.805 129 A HN 0.522 nan 8.150 nan 0.000 0.449 130 A N 0.612 123.659 122.820 0.378 0.000 1.845 130 A HA -0.050 4.270 4.320 -0.001 0.000 0.215 130 A C 0.461 178.161 177.584 0.192 0.000 1.195 130 A CA 1.684 53.952 52.037 0.385 0.000 0.616 130 A CB -1.474 17.777 19.000 0.419 0.000 0.832 130 A HN 0.501 nan 8.150 nan 0.000 0.443 131 P HA -0.078 nan 4.420 nan 0.000 0.219 131 P C 1.505 178.754 177.300 -0.085 0.000 1.150 131 P CA 0.898 64.005 63.100 0.012 0.000 0.814 131 P CB -0.124 31.575 31.700 -0.002 0.000 0.787 132 L N -0.948 120.241 121.223 -0.056 0.000 2.131 132 L HA -0.060 4.280 4.340 -0.001 0.000 0.206 132 L C 2.697 179.548 176.870 -0.031 0.000 1.087 132 L CA 0.870 55.657 54.840 -0.088 0.000 0.767 132 L CB -0.841 41.188 42.059 -0.051 0.000 0.917 132 L HN -0.194 nan 8.230 nan 0.000 0.441 133 V N -0.590 119.322 119.914 -0.002 0.000 2.358 133 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 133 V C 2.544 178.668 176.094 0.049 0.000 1.047 133 V CA 2.214 64.519 62.300 0.009 0.000 1.035 133 V CB -0.605 31.215 31.823 -0.006 0.000 0.658 133 V HN 0.451 nan 8.190 nan 0.000 0.452 134 T N 0.484 115.088 114.554 0.083 0.000 2.708 134 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 134 T C 2.073 176.888 174.700 0.192 0.000 1.037 134 T CA 1.713 63.912 62.100 0.164 0.000 1.146 134 T CB -0.421 68.528 68.868 0.133 0.000 0.865 134 T HN 0.563 nan 8.240 nan 0.000 0.435 135 A N 0.733 123.590 122.820 0.060 0.000 1.877 135 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 135 A C 2.532 180.165 177.584 0.080 0.000 1.186 135 A CA 2.259 54.321 52.037 0.042 0.000 0.620 135 A CB -1.293 17.651 19.000 -0.094 0.000 0.822 135 A HN 0.465 nan 8.150 nan 0.000 0.443 136 T N -0.717 113.861 114.554 0.041 0.000 2.821 136 T HA 0.051 4.401 4.350 -0.001 0.000 0.267 136 T C 1.947 176.664 174.700 0.028 0.000 1.046 136 T CA 1.736 63.855 62.100 0.032 0.000 1.139 136 T CB -0.411 68.463 68.868 0.011 0.000 0.871 136 T HN 0.519 nan 8.240 nan 0.000 0.454 137 A N -0.157 122.680 122.820 0.027 0.000 1.930 137 A HA 0.111 4.430 4.320 -0.001 0.000 0.217 137 A C 1.938 179.450 177.584 -0.120 0.000 1.175 137 A CA 1.142 53.142 52.037 -0.060 0.000 0.627 137 A CB -0.885 18.065 19.000 -0.084 0.000 0.815 137 A HN 0.578 nan 8.150 nan 0.000 0.443 138 F N -0.588 119.357 119.950 -0.009 0.000 2.206 138 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 138 F C 2.409 178.217 175.800 0.012 0.000 1.090 138 F CA 1.293 59.294 58.000 0.002 0.000 1.323 138 F CB -0.260 38.742 39.000 0.003 0.000 1.028 138 F HN 0.023 nan 8.300 nan 0.000 0.492 139 V N -0.201 119.806 119.914 0.156 0.000 2.295 139 V HA -0.321 3.799 4.120 -0.001 0.000 0.246 139 V C 2.200 178.327 176.094 0.055 0.000 1.049 139 V CA 1.971 64.331 62.300 0.099 0.000 1.024 139 V CB -0.643 31.221 31.823 0.068 0.000 0.648 139 V HN 0.357 nan 8.190 nan 0.000 0.447 140 Q N -0.585 119.224 119.800 0.015 0.000 2.119 140 Q HA -0.123 4.216 4.340 -0.001 0.000 0.201 140 Q C 2.365 178.342 176.000 -0.039 0.000 0.972 140 Q CA 1.583 57.377 55.803 -0.015 0.000 0.847 140 Q CB -0.326 28.390 28.738 -0.036 0.000 0.903 140 Q HN 0.686 nan 8.270 nan 0.000 0.433 141 A N 0.678 123.451 122.820 -0.077 0.000 1.929 141 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 141 A C 1.980 179.530 177.584 -0.057 0.000 1.176 141 A CA 0.868 52.834 52.037 -0.120 0.000 0.628 141 A CB -0.416 18.440 19.000 -0.241 0.000 0.816 141 A HN 0.266 nan 8.150 nan 0.000 0.444 142 I N -0.424 120.175 120.570 0.047 0.000 2.202 142 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 142 I C 2.255 178.476 176.117 0.173 0.000 1.091 142 I CA 1.173 62.575 61.300 0.170 0.000 1.368 142 I CB -0.288 37.858 38.000 0.244 0.000 1.058 142 I HN 0.276 nan 8.210 nan 0.000 0.410 143 I N 1.030 121.664 120.570 0.107 0.000 2.208 143 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 143 I C 2.102 178.243 176.117 0.039 0.000 1.097 143 I CA 1.408 62.762 61.300 0.090 0.000 1.363 143 I CB -0.480 37.546 38.000 0.044 0.000 1.051 143 I HN 0.320 nan 8.210 nan 0.000 0.413 144 N N 0.321 119.006 118.700 -0.025 0.000 2.270 144 N HA -0.183 4.557 4.740 -0.001 0.000 0.181 144 N C 1.773 177.198 175.510 -0.142 0.000 1.016 144 N CA 0.916 53.926 53.050 -0.068 0.000 0.870 144 N CB -0.286 38.153 38.487 -0.081 0.000 0.979 144 N HN 0.315 nan 8.380 nan 0.000 0.431 145 E N 0.112 120.155 120.200 -0.262 0.000 2.077 145 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 145 E C 0.574 176.779 176.600 -0.658 0.000 0.989 145 E CA 1.279 57.340 56.400 -0.566 0.000 0.800 145 E CB -0.126 29.009 29.700 -0.941 0.000 0.746 145 E HN 0.360 nan 8.360 nan 0.000 0.452 146 F N -0.165 119.786 119.950 0.002 0.000 2.678 146 F HA 0.252 4.778 4.527 -0.001 0.000 0.305 146 F C 0.324 176.128 175.800 0.006 0.000 1.090 146 F CA 0.090 58.094 58.000 0.007 0.000 1.272 146 F CB 0.169 39.176 39.000 0.013 0.000 1.060 146 F HN -0.148 nan 8.300 nan 0.000 0.576 147 D N 1.547 122.003 120.400 0.094 0.000 2.697 147 D HA -0.180 4.460 4.640 -0.001 0.000 0.238 147 D C -0.377 175.980 176.300 0.095 0.000 1.152 147 D CA 0.170 54.211 54.000 0.068 0.000 0.666 147 D CB -0.907 39.923 40.800 0.050 0.000 1.037 147 D HN -0.012 nan 8.370 nan 0.000 0.423 148 V N 1.249 121.233 119.914 0.117 0.000 2.585 148 V HA 0.164 4.283 4.120 -0.001 0.000 0.296 148 V C 1.419 177.544 176.094 0.051 0.000 1.035 148 V CA 0.271 62.631 62.300 0.099 0.000 1.084 148 V CB 1.187 33.074 31.823 0.106 0.000 0.953 148 V HN 0.533 nan 8.190 nan 0.000 0.483 149 S N 5.141 120.875 115.700 0.056 0.000 2.600 149 S HA 0.195 4.665 4.470 -0.001 0.000 0.265 149 S C 1.186 175.738 174.600 -0.080 0.000 1.325 149 S CA 0.001 58.211 58.200 0.017 0.000 1.002 149 S CB 0.617 63.897 63.200 0.133 0.000 0.921 149 S HN 0.785 nan 8.310 nan 0.000 0.554 150 M N 0.771 120.212 119.600 -0.265 0.000 2.202 150 M HA -0.117 4.363 4.480 -0.001 0.000 0.262 150 M C 0.923 176.996 176.300 -0.379 0.000 1.063 150 M CA 1.699 56.775 55.300 -0.374 0.000 1.097 150 M CB -0.389 31.851 32.600 -0.600 0.000 1.382 150 M HN 0.857 nan 8.290 nan 0.000 0.413 151 Y N -0.037 120.271 120.300 0.014 0.000 2.373 151 Y HA -0.098 4.452 4.550 0.000 0.000 0.293 151 Y C 1.759 177.667 175.900 0.013 0.000 1.129 151 Y CA 0.872 58.979 58.100 0.012 0.000 1.226 151 Y CB -0.319 38.147 38.460 0.010 0.000 1.000 151 Y HN 0.323 nan 8.280 nan 0.000 0.549 152 D N -1.398 119.073 120.400 0.119 0.000 2.423 152 D HA 0.184 4.823 4.640 -0.001 0.000 0.208 152 D C 2.088 178.417 176.300 0.047 0.000 1.068 152 D CA 0.697 54.747 54.000 0.084 0.000 0.860 152 D CB -0.085 40.764 40.800 0.082 0.000 0.992 152 D HN 0.203 nan 8.370 nan 0.000 0.504 153 A N 1.817 124.652 122.820 0.025 0.000 1.972 153 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 153 A C 1.841 179.441 177.584 0.026 0.000 1.169 153 A CA 1.806 53.857 52.037 0.023 0.000 0.635 153 A CB -0.951 18.050 19.000 0.002 0.000 0.810 153 A HN 0.417 nan 8.150 nan 0.000 0.446 154 N N -0.980 117.733 118.700 0.023 0.000 2.364 154 N HA -0.156 4.584 4.740 -0.001 0.000 0.183 154 N C 1.394 176.924 175.510 0.033 0.000 1.022 154 N CA 1.616 54.682 53.050 0.027 0.000 0.883 154 N CB -0.333 38.168 38.487 0.024 0.000 0.965 154 N HN 0.302 nan 8.380 nan 0.000 0.438 155 M N 0.287 119.907 119.600 0.035 0.000 2.254 155 M HA 0.027 4.506 4.480 -0.001 0.000 0.265 155 M C 1.805 178.126 176.300 0.035 0.000 1.066 155 M CA 0.623 55.942 55.300 0.032 0.000 1.123 155 M CB -0.635 31.982 32.600 0.028 0.000 1.388 155 M HN 0.132 nan 8.290 nan 0.000 0.425 156 V N 0.536 120.474 119.914 0.040 0.000 2.295 156 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 156 V C 2.497 178.621 176.094 0.051 0.000 1.049 156 V CA 1.840 64.170 62.300 0.050 0.000 1.024 156 V CB -0.894 30.969 31.823 0.066 0.000 0.648 156 V HN 0.342 nan 8.190 nan 0.000 0.447 157 K N 1.570 121.998 120.400 0.047 0.000 2.032 157 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 157 K C 2.033 178.663 176.600 0.051 0.000 1.048 157 K CA 2.088 58.404 56.287 0.048 0.000 0.927 157 K CB -0.929 31.598 32.500 0.045 0.000 0.712 157 K HN 0.381 nan 8.250 nan 0.000 0.441 158 A N 0.315 123.163 122.820 0.048 0.000 1.933 158 A HA -0.003 4.317 4.320 -0.001 0.000 0.218 158 A C 2.348 179.960 177.584 0.046 0.000 1.175 158 A CA 2.019 54.086 52.037 0.051 0.000 0.628 158 A CB -0.934 18.092 19.000 0.042 0.000 0.814 158 A HN 0.450 nan 8.150 nan 0.000 0.444 159 A N -0.843 122.000 122.820 0.038 0.000 1.968 159 A HA 0.147 4.467 4.320 -0.001 0.000 0.217 159 A C 2.158 179.759 177.584 0.028 0.000 1.169 159 A CA 1.559 53.615 52.037 0.031 0.000 0.638 159 A CB -0.515 18.501 19.000 0.027 0.000 0.812 159 A HN 0.324 nan 8.150 nan 0.000 0.446 160 V N -1.254 118.678 119.914 0.030 0.000 2.331 160 V HA -0.053 4.067 4.120 -0.001 0.000 0.242 160 V C 2.098 178.189 176.094 -0.005 0.000 1.034 160 V CA 1.760 64.067 62.300 0.011 0.000 1.027 160 V CB -0.292 31.547 31.823 0.027 0.000 0.667 160 V HN 0.485 nan 8.190 nan 0.000 0.457 161 L N -0.717 120.512 121.223 0.010 0.000 2.766 161 L HA 0.577 4.917 4.340 -0.001 0.000 0.242 161 L C 0.932 177.868 176.870 0.111 0.000 1.136 161 L CA 1.208 56.044 54.840 -0.006 0.000 0.933 161 L CB 0.063 42.095 42.059 -0.045 0.000 1.241 161 L HN 0.476 nan 8.230 nan 0.000 0.522 162 G N 0.267 109.128 108.800 0.103 0.000 2.512 162 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.240 162 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.240 162 G C 0.708 175.689 174.900 0.135 0.000 1.246 162 G CA 0.191 45.363 45.100 0.120 0.000 0.919 162 G HN 0.215 nan 8.290 nan 0.000 0.577 163 R N -0.536 120.047 120.500 0.139 0.000 2.313 163 R HA 0.155 4.494 4.340 -0.001 0.000 0.199 163 R C 0.836 177.214 176.300 0.129 0.000 0.958 163 R CA 0.072 56.236 56.100 0.106 0.000 1.047 163 R CB -0.305 30.038 30.300 0.073 0.000 0.955 163 R HN 0.502 nan 8.270 nan 0.000 0.481 164 Y N 2.216 122.578 120.300 0.104 0.000 2.620 164 Y HA 0.053 4.602 4.550 -0.000 0.000 0.330 164 Y C -1.714 174.237 175.900 0.086 0.000 1.186 164 Y CA -1.623 56.550 58.100 0.122 0.000 1.467 164 Y CB 1.064 39.686 38.460 0.269 0.000 1.262 164 Y HN 0.033 nan 8.280 nan 0.000 0.550 165 P HA 0.016 nan 4.420 nan 0.000 0.272 165 P C 0.393 177.480 177.300 -0.354 0.000 1.408 165 P CA 0.175 62.692 63.100 -0.971 0.000 0.996 165 P CB 0.758 31.905 31.700 -0.921 0.000 1.481 166 Q N 2.225 121.923 119.800 -0.170 0.000 2.050 166 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 166 Q C 0.813 176.785 176.000 -0.046 0.000 0.980 166 Q CA 1.331 57.084 55.803 -0.083 0.000 0.840 166 Q CB -0.839 27.874 28.738 -0.043 0.000 0.898 166 Q HN 0.264 nan 8.270 nan 0.000 0.424 167 S N -1.185 114.513 115.700 -0.003 0.000 2.601 167 S HA 0.262 4.731 4.470 -0.001 0.000 0.271 167 S C 1.140 175.790 174.600 0.084 0.000 1.305 167 S CA -0.366 57.857 58.200 0.038 0.000 1.022 167 S CB 1.617 64.856 63.200 0.066 0.000 0.940 167 S HN 0.087 nan 8.310 nan 0.000 0.525 168 V N 1.384 121.336 119.914 0.064 0.000 2.379 168 V HA -0.055 4.065 4.120 -0.001 0.000 0.245 168 V C 1.376 177.523 176.094 0.088 0.000 1.044 168 V CA 1.533 63.892 62.300 0.098 0.000 1.036 168 V CB -0.944 30.890 31.823 0.019 0.000 0.664 168 V HN 0.842 nan 8.190 nan 0.000 0.453 169 E N -1.089 119.108 120.200 -0.006 0.000 2.322 169 E HA 0.209 4.559 4.350 -0.001 0.000 0.257 169 E C -1.037 175.542 176.600 -0.035 0.000 1.155 169 E CA -0.673 55.619 56.400 -0.179 0.000 0.936 169 E CB 0.362 29.997 29.700 -0.108 0.000 1.130 169 E HN 0.334 nan 8.360 nan 0.000 0.465 170 Y N 1.076 121.397 120.300 0.035 0.000 2.667 170 Y HA 0.143 4.692 4.550 -0.001 0.000 0.340 170 Y C 0.279 176.213 175.900 0.057 0.000 1.303 170 Y CA -0.246 57.882 58.100 0.047 0.000 1.769 170 Y CB -0.633 37.812 38.460 -0.025 0.000 1.804 170 Y HN 0.241 nan 8.280 nan 0.000 0.451 171 M N 2.244 121.957 119.600 0.189 0.000 2.220 171 M HA 0.396 4.876 4.480 -0.001 0.000 0.343 171 M C 1.041 177.403 176.300 0.103 0.000 1.470 171 M CA 0.928 56.295 55.300 0.111 0.000 1.161 171 M CB -0.028 32.621 32.600 0.082 0.000 1.737 171 M HN 0.849 nan 8.290 nan 0.000 0.464 172 G N 3.001 111.852 108.800 0.085 0.000 2.176 172 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.232 172 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.232 172 G C 0.123 175.065 174.900 0.071 0.000 0.986 172 G CA 0.009 45.150 45.100 0.069 0.000 0.643 172 G HN 1.128 nan 8.290 nan 0.000 0.522 173 A N -0.058 122.818 122.820 0.093 0.000 2.466 173 A HA 0.550 4.869 4.320 -0.001 0.000 0.238 173 A C 0.922 178.529 177.584 0.038 0.000 1.074 173 A CA 0.530 52.608 52.037 0.068 0.000 0.774 173 A CB 0.185 19.240 19.000 0.091 0.000 1.015 173 A HN 0.335 nan 8.150 nan 0.000 0.498 174 N N 0.600 119.305 118.700 0.009 0.000 2.380 174 N HA 0.235 4.975 4.740 -0.001 0.000 0.255 174 N C -0.446 175.040 175.510 -0.039 0.000 1.158 174 N CA 0.217 53.262 53.050 -0.009 0.000 0.878 174 N CB 0.052 38.532 38.487 -0.012 0.000 1.138 174 N HN 0.753 nan 8.380 nan 0.000 0.509 175 I N -2.949 117.602 120.570 -0.033 0.000 2.892 175 I HA 0.916 5.085 4.170 -0.001 0.000 0.306 175 I C -1.017 175.106 176.117 0.010 0.000 1.078 175 I CA -1.191 60.083 61.300 -0.044 0.000 1.032 175 I CB 2.347 40.300 38.000 -0.079 0.000 1.229 175 I HN -0.218 nan 8.210 nan 0.000 0.435 176 A N 2.283 125.123 122.820 0.033 0.000 2.549 176 A HA 0.877 5.197 4.320 -0.001 0.000 0.297 176 A C -0.554 177.089 177.584 0.099 0.000 1.061 176 A CA -0.345 51.721 52.037 0.048 0.000 0.690 176 A CB 1.764 20.762 19.000 -0.002 0.000 1.287 176 A HN 0.958 nan 8.150 nan 0.000 0.402 177 T N -1.093 113.490 114.554 0.048 0.000 2.906 177 T HA 0.556 4.906 4.350 -0.001 0.000 0.295 177 T C 0.884 175.446 174.700 -0.229 0.000 1.075 177 T CA -0.650 61.476 62.100 0.042 0.000 1.005 177 T CB 1.322 70.272 68.868 0.137 0.000 1.136 177 T HN 0.436 nan 8.240 nan 0.000 0.498 178 M N 0.269 119.606 119.600 -0.440 0.000 2.254 178 M HA 0.194 4.673 4.480 -0.001 0.000 0.265 178 M C 0.397 176.594 176.300 -0.172 0.000 1.066 178 M CA 1.015 56.051 55.300 -0.439 0.000 1.123 178 M CB -0.248 31.971 32.600 -0.635 0.000 1.388 178 M HN 0.461 nan 8.290 nan 0.000 0.425 179 L N 0.134 121.264 121.223 -0.155 0.000 2.456 179 L HA 0.190 4.530 4.340 -0.001 0.000 0.257 179 L C -0.007 176.857 176.870 -0.009 0.000 1.162 179 L CA -0.400 54.350 54.840 -0.150 0.000 0.808 179 L CB 0.349 42.195 42.059 -0.354 0.000 1.136 179 L HN -0.003 nan 8.230 nan 0.000 0.466 180 D N -0.255 120.156 120.400 0.017 0.000 2.553 180 D HA 0.445 5.085 4.640 -0.001 0.000 0.249 180 D C -0.540 175.862 176.300 0.169 0.000 1.062 180 D CA -0.635 53.407 54.000 0.070 0.000 1.085 180 D CB 1.669 42.474 40.800 0.008 0.000 1.350 180 D HN 0.346 nan 8.370 nan 0.000 0.575 181 I N -1.291 119.310 120.570 0.051 0.000 2.882 181 I HA 0.285 4.455 4.170 -0.001 0.000 0.286 181 I C -1.562 174.599 176.117 0.074 0.000 1.139 181 I CA -1.254 60.051 61.300 0.009 0.000 1.379 181 I CB 0.553 38.429 38.000 -0.207 0.000 1.410 181 I HN 0.173 nan 8.210 nan 0.000 0.594 182 P HA -0.102 nan 4.420 nan 0.000 0.223 182 P C 1.064 178.375 177.300 0.018 0.000 1.151 182 P CA 1.194 64.325 63.100 0.052 0.000 0.787 182 P CB 0.127 31.775 31.700 -0.087 0.000 0.788 183 Q N 0.026 119.813 119.800 -0.022 0.000 2.369 183 Q HA -0.023 4.316 4.340 -0.001 0.000 0.206 183 Q C 1.816 177.797 176.000 -0.032 0.000 0.963 183 Q CA 1.096 56.883 55.803 -0.027 0.000 0.894 183 Q CB -0.430 28.287 28.738 -0.036 0.000 0.965 183 Q HN 0.302 nan 8.270 nan 0.000 0.475 184 K N -0.414 119.968 120.400 -0.030 0.000 2.444 184 K HA 0.045 4.365 4.320 -0.001 0.000 0.193 184 K C -0.420 176.151 176.600 -0.048 0.000 1.024 184 K CA -0.200 56.057 56.287 -0.049 0.000 1.077 184 K CB 0.256 32.722 32.500 -0.056 0.000 0.833 184 K HN 0.061 nan 8.250 nan 0.000 0.517 185 L N 1.907 123.122 121.223 -0.014 0.000 2.525 185 L HA -0.078 4.262 4.340 -0.001 0.000 0.278 185 L C 1.539 178.326 176.870 -0.139 0.000 1.218 185 L CA 0.854 55.682 54.840 -0.019 0.000 0.878 185 L CB 0.390 42.478 42.059 0.049 0.000 1.127 185 L HN 0.088 nan 8.230 nan 0.000 0.492 186 E N 1.625 121.644 120.200 -0.301 0.000 2.216 186 E HA 0.081 4.430 4.350 -0.001 0.000 0.192 186 E C 0.662 176.963 176.600 -0.497 0.000 0.988 186 E CA 0.772 56.907 56.400 -0.440 0.000 0.834 186 E CB 0.455 29.770 29.700 -0.641 0.000 0.772 186 E HN 0.784 nan 8.360 nan 0.000 0.479 187 G N 0.806 109.258 108.800 -0.581 0.000 2.684 187 G HA2 0.445 4.404 3.960 -0.001 0.000 0.290 187 G HA3 0.445 4.404 3.960 -0.001 0.000 0.290 187 G C -3.023 171.899 174.900 0.036 0.000 1.425 187 G CA -1.192 43.765 45.100 -0.239 0.000 0.822 187 G HN -0.229 nan 8.290 nan 0.000 0.482 188 P HA 0.312 nan 4.420 nan 0.000 0.267 188 P C 0.988 178.409 177.300 0.202 0.000 1.200 188 P CA 1.750 64.923 63.100 0.122 0.000 0.772 188 P CB 1.040 32.789 31.700 0.081 0.000 0.855 189 G N 0.920 109.821 108.800 0.168 0.000 2.176 189 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.253 189 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.253 189 G C 0.561 175.513 174.900 0.086 0.000 0.979 189 G CA -0.152 45.021 45.100 0.120 0.000 0.641 189 G HN 0.483 nan 8.290 nan 0.000 0.530 190 Y N 0.631 120.933 120.300 0.003 0.000 2.466 190 Y HA 0.484 5.034 4.550 -0.001 0.000 0.272 190 Y C 2.657 178.537 175.900 -0.034 0.000 1.169 190 Y CA 1.106 59.193 58.100 -0.022 0.000 1.285 190 Y CB 0.100 38.544 38.460 -0.027 0.000 1.078 190 Y HN 0.409 nan 8.280 nan 0.000 0.523 191 A N -0.218 122.651 122.820 0.081 0.000 1.969 191 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 191 A C 1.972 179.476 177.584 -0.133 0.000 1.169 191 A CA 1.246 53.278 52.037 -0.009 0.000 0.635 191 A CB -0.766 18.220 19.000 -0.023 0.000 0.810 191 A HN 0.474 nan 8.150 nan 0.000 0.445 192 L N -0.995 120.146 121.223 -0.137 0.000 2.551 192 L HA -0.045 4.295 4.340 -0.001 0.000 0.228 192 L C 2.367 179.153 176.870 -0.140 0.000 1.153 192 L CA 0.423 55.166 54.840 -0.161 0.000 0.851 192 L CB -0.288 41.688 42.059 -0.140 0.000 0.959 192 L HN 0.362 nan 8.230 nan 0.000 0.451 193 R N -0.648 119.781 120.500 -0.118 0.000 2.246 193 R HA 0.018 4.357 4.340 -0.001 0.000 0.199 193 R C 0.701 176.975 176.300 -0.044 0.000 0.984 193 R CA 0.089 56.132 56.100 -0.095 0.000 1.015 193 R CB -0.129 30.101 30.300 -0.118 0.000 0.930 193 R HN 0.112 nan 8.270 nan 0.000 0.475 194 N N 1.521 120.199 118.700 -0.036 0.000 3.298 194 N HA 0.173 4.913 4.740 -0.001 0.000 0.292 194 N C -1.236 174.230 175.510 -0.073 0.000 1.271 194 N CA 0.068 53.098 53.050 -0.033 0.000 1.184 194 N CB -0.020 38.461 38.487 -0.011 0.000 1.452 194 N HN 0.107 nan 8.380 nan 0.000 0.534 195 I N 1.700 122.217 120.570 -0.089 0.000 2.476 195 I HA 0.204 4.374 4.170 -0.001 0.000 0.281 195 I C 0.287 176.322 176.117 -0.136 0.000 1.040 195 I CA -0.655 60.586 61.300 -0.100 0.000 1.094 195 I CB 1.601 39.527 38.000 -0.124 0.000 1.219 195 I HN 0.105 nan 8.210 nan 0.000 0.450 196 M N 5.251 124.701 119.600 -0.250 0.000 2.240 196 M HA -0.017 4.463 4.480 -0.001 0.000 0.346 196 M C 0.855 177.006 176.300 -0.248 0.000 1.236 196 M CA 0.529 55.606 55.300 -0.371 0.000 0.986 196 M CB 1.122 33.223 32.600 -0.832 0.000 1.786 196 M HN 0.516 nan 8.290 nan 0.000 0.457 197 V N 4.462 124.288 119.914 -0.147 0.000 2.332 197 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 197 V C 1.869 177.926 176.094 -0.062 0.000 1.055 197 V CA 2.148 64.401 62.300 -0.078 0.000 1.038 197 V CB -0.880 30.923 31.823 -0.032 0.000 0.651 197 V HN 0.850 nan 8.190 nan 0.000 0.450 198 N N -0.683 117.967 118.700 -0.084 0.000 2.205 198 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 198 N C 1.684 177.230 175.510 0.061 0.000 1.015 198 N CA 1.240 54.283 53.050 -0.011 0.000 0.862 198 N CB -0.410 38.077 38.487 -0.001 0.000 0.986 198 N HN 0.572 nan 8.380 nan 0.000 0.429 199 H N -0.312 118.712 119.070 -0.076 0.000 2.395 199 H HA 0.107 4.662 4.556 -0.001 0.000 0.299 199 H C 2.133 177.388 175.328 -0.121 0.000 1.070 199 H CA 0.366 56.336 56.048 -0.129 0.000 1.356 199 H CB -0.447 29.188 29.762 -0.212 0.000 1.401 199 H HN -0.027 nan 8.280 nan 0.000 0.524 200 V N 0.192 120.118 119.914 0.020 0.000 2.358 200 V HA -0.168 3.952 4.120 -0.001 0.000 0.246 200 V C 2.549 178.653 176.094 0.017 0.000 1.047 200 V CA 1.206 63.498 62.300 -0.012 0.000 1.035 200 V CB -0.507 31.296 31.823 -0.033 0.000 0.658 200 V HN 0.203 nan 8.190 nan 0.000 0.452 201 V N 0.071 120.001 119.914 0.025 0.000 2.548 201 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 201 V C 2.602 178.724 176.094 0.048 0.000 1.055 201 V CA 1.741 64.062 62.300 0.035 0.000 1.065 201 V CB -0.796 31.047 31.823 0.033 0.000 0.681 201 V HN 0.548 nan 8.190 nan 0.000 0.462 202 A N 0.083 122.936 122.820 0.056 0.000 1.898 202 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 202 A C 2.424 180.051 177.584 0.072 0.000 1.181 202 A CA 1.773 53.847 52.037 0.061 0.000 0.620 202 A CB -0.740 18.298 19.000 0.063 0.000 0.819 202 A HN 0.533 nan 8.150 nan 0.000 0.442 203 A N -0.257 122.608 122.820 0.075 0.000 1.933 203 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 203 A C 2.202 179.863 177.584 0.129 0.000 1.175 203 A CA 2.311 54.425 52.037 0.129 0.000 0.628 203 A CB -1.121 17.960 19.000 0.136 0.000 0.814 203 A HN 0.798 nan 8.150 nan 0.000 0.444 204 T N -3.083 111.528 114.554 0.094 0.000 3.122 204 T HA 0.436 4.785 4.350 -0.001 0.000 0.250 204 T C 0.536 175.279 174.700 0.071 0.000 1.067 204 T CA 0.269 62.421 62.100 0.087 0.000 0.966 204 T CB -0.595 68.316 68.868 0.072 0.000 1.002 204 T HN 0.634 nan 8.240 nan 0.000 0.542 205 L N 0.746 122.009 121.223 0.067 0.000 3.737 205 L HA -0.287 4.053 4.340 -0.001 0.000 0.418 205 L C 0.597 177.494 176.870 0.045 0.000 1.216 205 L CA 0.707 55.580 54.840 0.054 0.000 0.915 205 L CB -2.132 39.958 42.059 0.053 0.000 1.834 205 L HN 0.512 nan 8.230 nan 0.000 0.943 206 K N -2.033 118.393 120.400 0.044 0.000 3.274 206 K HA -0.218 4.101 4.320 -0.001 0.000 0.300 206 K C 0.502 177.122 176.600 0.034 0.000 1.230 206 K CA 1.202 57.510 56.287 0.036 0.000 0.884 206 K CB -1.220 31.299 32.500 0.031 0.000 1.242 206 K HN 0.599 nan 8.250 nan 0.000 0.467 207 N N 1.696 120.420 118.700 0.039 0.000 2.420 207 N HA 0.052 4.792 4.740 -0.001 0.000 0.262 207 N C 0.632 176.164 175.510 0.035 0.000 1.144 207 N CA 0.669 53.743 53.050 0.039 0.000 0.952 207 N CB 1.036 39.551 38.487 0.047 0.000 1.081 207 N HN 0.070 nan 8.380 nan 0.000 0.480 208 T N 4.420 118.991 114.554 0.028 0.000 2.708 208 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 208 T C 1.943 176.656 174.700 0.023 0.000 1.037 208 T CA 1.134 63.245 62.100 0.019 0.000 1.146 208 T CB -0.025 68.847 68.868 0.006 0.000 0.865 208 T HN 0.478 nan 8.240 nan 0.000 0.435 209 L N 0.774 122.018 121.223 0.035 0.000 2.093 209 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 209 L C 3.041 179.935 176.870 0.040 0.000 1.085 209 L CA 1.016 55.882 54.840 0.043 0.000 0.755 209 L CB -0.489 41.616 42.059 0.077 0.000 0.904 209 L HN 0.203 nan 8.230 nan 0.000 0.435 210 Q N -0.299 119.528 119.800 0.046 0.000 2.119 210 Q HA -0.125 4.214 4.340 -0.001 0.000 0.201 210 Q C 2.450 178.475 176.000 0.041 0.000 0.972 210 Q CA 1.591 57.424 55.803 0.050 0.000 0.847 210 Q CB -0.373 28.403 28.738 0.064 0.000 0.903 210 Q HN 0.534 nan 8.270 nan 0.000 0.433 211 A N 1.362 124.202 122.820 0.034 0.000 1.902 211 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 211 A C 2.366 179.953 177.584 0.006 0.000 1.181 211 A CA 1.930 53.980 52.037 0.022 0.000 0.623 211 A CB -0.687 18.325 19.000 0.020 0.000 0.818 211 A HN 0.363 nan 8.150 nan 0.000 0.443 212 A N -0.269 122.553 122.820 0.004 0.000 1.933 212 A HA 0.174 4.493 4.320 -0.001 0.000 0.218 212 A C 2.476 180.052 177.584 -0.013 0.000 1.175 212 A CA 2.067 54.098 52.037 -0.010 0.000 0.628 212 A CB -0.906 18.088 19.000 -0.010 0.000 0.814 212 A HN 1.017 nan 8.150 nan 0.000 0.444 213 A N -0.640 122.182 122.820 0.003 0.000 1.897 213 A HA 0.049 4.369 4.320 -0.001 0.000 0.215 213 A C 2.100 179.685 177.584 0.001 0.000 1.181 213 A CA 1.599 53.638 52.037 0.003 0.000 0.620 213 A CB -0.588 18.426 19.000 0.023 0.000 0.821 213 A HN 0.604 nan 8.150 nan 0.000 0.443 214 L N -0.040 121.190 121.223 0.011 0.000 2.017 214 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 214 L C 2.607 179.456 176.870 -0.035 0.000 1.073 214 L CA 2.589 57.429 54.840 0.001 0.000 0.745 214 L CB -0.896 41.171 42.059 0.013 0.000 0.894 214 L HN 0.358 nan 8.230 nan 0.000 0.432 215 S N -1.700 113.976 115.700 -0.040 0.000 2.370 215 S HA -0.206 4.263 4.470 -0.001 0.000 0.226 215 S C 1.882 176.437 174.600 -0.075 0.000 1.033 215 S CA 1.963 60.126 58.200 -0.062 0.000 1.011 215 S CB -0.434 62.733 63.200 -0.056 0.000 0.852 215 S HN 0.675 nan 8.310 nan 0.000 0.457 216 T N 2.039 116.552 114.554 -0.068 0.000 2.821 216 T HA 0.094 4.444 4.350 -0.001 0.000 0.267 216 T C 1.719 176.375 174.700 -0.073 0.000 1.046 216 T CA 1.298 63.346 62.100 -0.086 0.000 1.139 216 T CB -0.308 68.513 68.868 -0.077 0.000 0.871 216 T HN 0.388 nan 8.240 nan 0.000 0.454 217 I N 0.757 121.297 120.570 -0.050 0.000 2.226 217 I HA -0.137 4.032 4.170 -0.001 0.000 0.245 217 I C 2.202 178.285 176.117 -0.056 0.000 1.100 217 I CA 1.200 62.476 61.300 -0.041 0.000 1.374 217 I CB -0.352 37.635 38.000 -0.023 0.000 1.057 217 I HN 0.192 nan 8.210 nan 0.000 0.413 218 L N -0.091 121.089 121.223 -0.073 0.000 2.017 218 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 218 L C 2.664 179.474 176.870 -0.100 0.000 1.073 218 L CA 1.227 56.011 54.840 -0.094 0.000 0.745 218 L CB -0.656 41.335 42.059 -0.113 0.000 0.894 218 L HN 0.218 nan 8.230 nan 0.000 0.432 219 E N -0.068 120.066 120.200 -0.109 0.000 2.051 219 E HA -0.198 4.152 4.350 -0.001 0.000 0.192 219 E C 2.281 178.810 176.600 -0.118 0.000 0.991 219 E CA 1.074 57.394 56.400 -0.133 0.000 0.799 219 E CB -0.115 29.495 29.700 -0.149 0.000 0.748 219 E HN 0.469 nan 8.360 nan 0.000 0.449 220 Q N -0.187 119.565 119.800 -0.080 0.000 2.245 220 Q HA -0.012 4.328 4.340 -0.001 0.000 0.201 220 Q C 2.122 178.199 176.000 0.127 0.000 0.955 220 Q CA 0.852 56.655 55.803 -0.000 0.000 0.870 220 Q CB -0.329 28.427 28.738 0.029 0.000 0.945 220 Q HN 0.235 nan 8.270 nan 0.000 0.461 221 T N 1.329 115.915 114.554 0.054 0.000 2.777 221 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 221 T C 1.859 176.596 174.700 0.062 0.000 1.040 221 T CA 1.280 63.419 62.100 0.065 0.000 1.141 221 T CB -0.143 68.707 68.868 -0.030 0.000 0.868 221 T HN 0.386 nan 8.240 nan 0.000 0.444 222 A N 1.965 124.760 122.820 -0.040 0.000 1.978 222 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 222 A C 2.260 179.765 177.584 -0.132 0.000 1.170 222 A CA 1.305 53.278 52.037 -0.107 0.000 0.636 222 A CB -0.563 18.314 19.000 -0.204 0.000 0.810 222 A HN 0.321 nan 8.150 nan 0.000 0.448 223 M N -1.429 118.078 119.600 -0.154 0.000 2.213 223 M HA -0.089 4.391 4.480 -0.001 0.000 0.263 223 M C 1.892 178.002 176.300 -0.316 0.000 1.062 223 M CA 1.232 56.346 55.300 -0.310 0.000 1.105 223 M CB -1.568 30.707 32.600 -0.541 0.000 1.385 223 M HN 0.450 nan 8.290 nan 0.000 0.417 224 F N 0.739 120.591 119.950 -0.164 0.000 2.146 224 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 224 F C 2.590 178.350 175.800 -0.066 0.000 1.096 224 F CA 1.530 59.474 58.000 -0.093 0.000 1.275 224 F CB -0.657 38.314 39.000 -0.048 0.000 1.008 224 F HN 0.275 nan 8.300 nan 0.000 0.480 225 E N 0.089 120.351 120.200 0.102 0.000 2.150 225 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 225 E C 1.993 178.602 176.600 0.015 0.000 0.985 225 E CA 1.009 57.441 56.400 0.054 0.000 0.814 225 E CB -0.139 29.578 29.700 0.029 0.000 0.752 225 E HN 0.373 nan 8.360 nan 0.000 0.466 226 M N -1.109 118.465 119.600 -0.044 0.000 2.619 226 M HA 0.090 4.570 4.480 -0.001 0.000 0.251 226 M C 1.389 177.670 176.300 -0.032 0.000 1.106 226 M CA 0.885 56.159 55.300 -0.044 0.000 1.086 226 M CB 0.679 33.208 32.600 -0.119 0.000 1.465 226 M HN 0.352 nan 8.290 nan 0.000 0.506 227 G N 0.162 108.930 108.800 -0.052 0.000 2.179 227 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 227 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 227 G C 0.478 175.323 174.900 -0.091 0.000 0.977 227 G CA 0.520 45.592 45.100 -0.046 0.000 0.641 227 G HN 0.399 nan 8.290 nan 0.000 0.533 228 D N 0.541 120.837 120.400 -0.172 0.000 2.178 228 D HA 0.144 4.784 4.640 -0.001 0.000 0.201 228 D C 2.288 178.431 176.300 -0.261 0.000 0.980 228 D CA 1.493 55.380 54.000 -0.187 0.000 0.842 228 D CB -0.294 40.350 40.800 -0.260 0.000 0.948 228 D HN 0.829 nan 8.370 nan 0.000 0.472 229 A N 0.514 122.998 122.820 -0.560 0.000 2.797 229 A HA 0.347 4.667 4.320 -0.001 0.000 0.287 229 A C 0.078 177.434 177.584 -0.380 0.000 1.369 229 A CA -0.243 51.387 52.037 -0.679 0.000 0.968 229 A CB 0.068 18.071 19.000 -1.662 0.000 1.069 229 A HN -0.046 nan 8.150 nan 0.000 0.571 230 V N -0.319 119.529 119.914 -0.110 0.000 2.459 230 V HA 0.688 4.808 4.120 -0.001 0.000 0.295 230 V C 1.135 177.270 176.094 0.068 0.000 1.029 230 V CA 0.437 62.743 62.300 0.010 0.000 0.874 230 V CB 0.669 32.505 31.823 0.022 0.000 0.985 230 V HN 1.132 nan 8.190 nan 0.000 0.438 231 G N 4.698 113.553 108.800 0.091 0.000 2.536 231 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.280 231 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.280 231 G C 1.155 176.087 174.900 0.053 0.000 1.152 231 G CA 0.411 45.554 45.100 0.072 0.000 0.970 231 G HN 1.543 nan 8.290 nan 0.000 0.549 232 A N -1.118 121.667 122.820 -0.059 0.000 2.019 232 A HA 0.356 4.676 4.320 -0.001 0.000 0.219 232 A C 1.926 179.323 177.584 -0.311 0.000 1.164 232 A CA 2.462 54.361 52.037 -0.228 0.000 0.644 232 A CB -0.337 18.390 19.000 -0.455 0.000 0.805 232 A HN 0.897 nan 8.150 nan 0.000 0.449 233 F N -0.820 119.202 119.950 0.120 0.000 2.653 233 F HA 0.228 4.755 4.527 -0.001 0.000 0.304 233 F C 1.704 177.604 175.800 0.167 0.000 1.092 233 F CA -0.028 58.065 58.000 0.154 0.000 1.279 233 F CB 0.026 39.164 39.000 0.230 0.000 1.044 233 F HN 0.355 nan 8.300 nan 0.000 0.564 234 E N 1.226 121.554 120.200 0.213 0.000 2.077 234 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 234 E C 2.461 179.130 176.600 0.115 0.000 0.989 234 E CA 1.316 57.828 56.400 0.186 0.000 0.800 234 E CB 0.049 29.942 29.700 0.322 0.000 0.746 234 E HN 0.380 nan 8.360 nan 0.000 0.452 235 R N 0.273 120.686 120.500 -0.145 0.000 2.096 235 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 235 R C 2.575 178.806 176.300 -0.114 0.000 1.127 235 R CA 1.887 57.702 56.100 -0.475 0.000 0.968 235 R CB -0.303 29.450 30.300 -0.912 0.000 0.861 235 R HN 0.293 nan 8.270 nan 0.000 0.440 236 M N -0.894 118.724 119.600 0.029 0.000 2.159 236 M HA -0.111 4.369 4.480 -0.001 0.000 0.263 236 M C 1.577 177.912 176.300 0.058 0.000 1.063 236 M CA 1.724 57.064 55.300 0.067 0.000 1.110 236 M CB -0.702 31.977 32.600 0.131 0.000 1.374 236 M HN 0.084 nan 8.290 nan 0.000 0.411 237 H N 0.906 120.071 119.070 0.158 0.000 2.321 237 H HA 0.013 4.569 4.556 -0.001 0.000 0.300 237 H C 2.227 177.627 175.328 0.121 0.000 1.087 237 H CA 2.174 58.283 56.048 0.103 0.000 1.319 237 H CB -0.410 29.331 29.762 -0.034 0.000 1.379 237 H HN 0.447 nan 8.280 nan 0.000 0.501 238 L N 0.416 121.794 121.223 0.257 0.000 2.083 238 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 238 L C 2.659 179.622 176.870 0.154 0.000 1.083 238 L CA 0.728 55.697 54.840 0.215 0.000 0.752 238 L CB -0.401 41.779 42.059 0.201 0.000 0.899 238 L HN 0.158 nan 8.230 nan 0.000 0.433 239 L N -0.627 120.684 121.223 0.146 0.000 2.141 239 L HA -0.105 4.235 4.340 -0.001 0.000 0.209 239 L C 2.644 179.681 176.870 0.279 0.000 1.094 239 L CA 1.114 56.098 54.840 0.240 0.000 0.763 239 L CB -1.004 41.177 42.059 0.203 0.000 0.908 239 L HN 0.306 nan 8.230 nan 0.000 0.437 240 G N 0.335 109.268 108.800 0.221 0.000 2.418 240 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 240 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 240 G C 1.557 176.487 174.900 0.049 0.000 1.158 240 G CA 0.764 45.990 45.100 0.210 0.000 0.771 240 G HN 0.232 nan 8.290 nan 0.000 0.545 241 L N 1.548 122.781 121.223 0.016 0.000 2.012 241 L HA 0.051 4.390 4.340 -0.001 0.000 0.210 241 L C 3.006 179.876 176.870 0.000 0.000 1.073 241 L CA 2.466 57.302 54.840 -0.005 0.000 0.748 241 L CB -0.895 41.186 42.059 0.035 0.000 0.891 241 L HN 0.234 nan 8.230 nan 0.000 0.431 242 A N -1.596 121.235 122.820 0.018 0.000 1.877 242 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 242 A C 2.125 179.592 177.584 -0.195 0.000 1.186 242 A CA 2.030 54.007 52.037 -0.099 0.000 0.620 242 A CB -1.056 17.858 19.000 -0.143 0.000 0.822 242 A HN 0.590 nan 8.150 nan 0.000 0.443 243 Y N -1.141 119.164 120.300 0.008 0.000 2.314 243 Y HA -0.005 4.545 4.550 -0.001 0.000 0.294 243 Y C 2.627 178.501 175.900 -0.043 0.000 1.119 243 Y CA 1.502 59.586 58.100 -0.027 0.000 1.179 243 Y CB -0.049 38.389 38.460 -0.037 0.000 1.025 243 Y HN 0.413 nan 8.280 nan 0.000 0.541 244 Q N -0.864 118.997 119.800 0.102 0.000 2.250 244 Q HA 0.033 4.372 4.340 -0.001 0.000 0.200 244 Q C 2.002 177.997 176.000 -0.009 0.000 0.941 244 Q CA 1.047 56.871 55.803 0.034 0.000 0.872 244 Q CB 0.033 28.798 28.738 0.045 0.000 0.965 244 Q HN 0.494 nan 8.270 nan 0.000 0.480 245 G N -0.394 108.394 108.800 -0.020 0.000 2.743 245 G HA2 0.099 4.059 3.960 -0.001 0.000 0.206 245 G HA3 0.099 4.059 3.960 -0.001 0.000 0.206 245 G C 0.932 175.819 174.900 -0.022 0.000 1.115 245 G CA -0.152 44.931 45.100 -0.029 0.000 0.782 245 G HN 0.193 nan 8.290 nan 0.000 0.524 246 M N 0.664 120.243 119.600 -0.035 0.000 2.589 246 M HA 0.295 4.775 4.480 -0.001 0.000 0.344 246 M C 0.591 176.866 176.300 -0.042 0.000 1.168 246 M CA -0.375 54.906 55.300 -0.033 0.000 0.956 246 M CB 0.490 33.065 32.600 -0.042 0.000 1.370 246 M HN 0.096 nan 8.290 nan 0.000 0.518 247 N N 2.207 120.881 118.700 -0.044 0.000 2.716 247 N HA -0.164 4.575 4.740 -0.001 0.000 0.250 247 N C -0.378 175.067 175.510 -0.107 0.000 1.033 247 N CA 0.713 53.734 53.050 -0.048 0.000 0.727 247 N CB -0.488 38.002 38.487 0.004 0.000 0.950 247 N HN 0.577 nan 8.380 nan 0.000 0.541 248 A N 0.749 123.430 122.820 -0.231 0.000 2.511 248 A HA 0.319 4.639 4.320 -0.001 0.000 0.242 248 A C 1.067 178.494 177.584 -0.261 0.000 1.069 248 A CA 0.709 52.533 52.037 -0.356 0.000 0.763 248 A CB 0.169 18.629 19.000 -0.901 0.000 1.001 248 A HN 0.588 nan 8.150 nan 0.000 0.498 249 D N 0.223 120.601 120.400 -0.037 0.000 3.079 249 D HA -0.211 4.429 4.640 -0.001 0.000 0.214 249 D C 0.492 176.610 176.300 -0.302 0.000 1.145 249 D CA 1.779 55.798 54.000 0.032 0.000 0.958 249 D CB -1.470 39.408 40.800 0.131 0.000 1.117 249 D HN 0.896 nan 8.370 nan 0.000 0.416 250 N N -1.555 116.778 118.700 -0.611 0.000 2.741 250 N HA -0.245 4.495 4.740 -0.001 0.000 0.251 250 N C 0.905 176.261 175.510 -0.257 0.000 1.112 250 N CA 1.007 53.633 53.050 -0.706 0.000 0.750 250 N CB -1.053 36.681 38.487 -1.255 0.000 1.119 250 N HN 0.413 nan 8.380 nan 0.000 0.561 251 L N -0.457 120.674 121.223 -0.154 0.000 2.017 251 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 251 L C 1.958 178.794 176.870 -0.057 0.000 1.073 251 L CA 1.794 56.575 54.840 -0.097 0.000 0.745 251 L CB -0.729 41.257 42.059 -0.122 0.000 0.894 251 L HN 0.151 nan 8.230 nan 0.000 0.432 252 V N -0.563 119.330 119.914 -0.035 0.000 2.255 252 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 252 V C 2.353 178.446 176.094 -0.001 0.000 1.051 252 V CA 2.241 64.527 62.300 -0.023 0.000 1.018 252 V CB -0.861 30.955 31.823 -0.013 0.000 0.641 252 V HN 0.515 nan 8.190 nan 0.000 0.445 253 F N 1.261 121.138 119.950 -0.122 0.000 2.095 253 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 253 F C 2.214 177.956 175.800 -0.096 0.000 1.104 253 F CA 2.145 60.081 58.000 -0.107 0.000 1.232 253 F CB -0.303 38.613 39.000 -0.140 0.000 0.987 253 F HN 0.216 nan 8.300 nan 0.000 0.475 254 D N 0.160 120.652 120.400 0.153 0.000 2.178 254 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 254 D C 2.427 178.722 176.300 -0.008 0.000 0.974 254 D CA 1.129 55.177 54.000 0.080 0.000 0.841 254 D CB -0.376 40.447 40.800 0.039 0.000 0.953 254 D HN 0.314 nan 8.370 nan 0.000 0.478 255 L N 0.115 121.321 121.223 -0.029 0.000 2.046 255 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 255 L C 2.498 179.329 176.870 -0.064 0.000 1.077 255 L CA 0.600 55.419 54.840 -0.035 0.000 0.747 255 L CB -0.363 41.679 42.059 -0.029 0.000 0.896 255 L HN -0.061 nan 8.230 nan 0.000 0.432 256 V N 0.016 119.860 119.914 -0.117 0.000 2.343 256 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 256 V C 2.565 178.553 176.094 -0.176 0.000 1.051 256 V CA 1.875 64.079 62.300 -0.159 0.000 1.036 256 V CB -0.528 31.152 31.823 -0.238 0.000 0.654 256 V HN 0.432 nan 8.190 nan 0.000 0.451 257 K N 0.397 120.664 120.400 -0.222 0.000 2.063 257 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 257 K C 2.075 178.631 176.600 -0.072 0.000 1.048 257 K CA 1.644 57.834 56.287 -0.161 0.000 0.928 257 K CB -0.310 32.131 32.500 -0.099 0.000 0.713 257 K HN 0.446 nan 8.250 nan 0.000 0.442 258 A N 0.613 123.406 122.820 -0.046 0.000 2.066 258 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 258 A C 1.331 178.903 177.584 -0.019 0.000 1.157 258 A CA 1.121 53.147 52.037 -0.019 0.000 0.670 258 A CB -0.081 18.917 19.000 -0.003 0.000 0.804 258 A HN 0.379 nan 8.150 nan 0.000 0.453 259 N N -1.215 117.466 118.700 -0.031 0.000 2.159 259 N HA 0.040 4.779 4.740 -0.001 0.000 0.217 259 N C 1.532 177.024 175.510 -0.029 0.000 1.223 259 N CA 0.732 53.770 53.050 -0.020 0.000 0.896 259 N CB 0.535 39.016 38.487 -0.009 0.000 1.064 259 N HN 0.400 nan 8.380 nan 0.000 0.518 260 G N 1.588 110.359 108.800 -0.050 0.000 2.408 260 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 260 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 260 G C 1.643 176.523 174.900 -0.034 0.000 1.150 260 G CA 0.667 45.735 45.100 -0.054 0.000 0.776 260 G HN 0.217 nan 8.290 nan 0.000 0.542 261 K N -0.114 120.270 120.400 -0.027 0.000 2.103 261 K HA 0.051 4.371 4.320 -0.001 0.000 0.204 261 K C 1.563 178.156 176.600 -0.011 0.000 1.052 261 K CA 1.263 57.540 56.287 -0.017 0.000 0.945 261 K CB 0.095 32.587 32.500 -0.013 0.000 0.722 261 K HN 0.314 nan 8.250 nan 0.000 0.443 262 E N -0.709 119.486 120.200 -0.008 0.000 2.712 262 E HA 0.103 4.453 4.350 -0.001 0.000 0.221 262 E C 0.092 176.692 176.600 0.000 0.000 0.943 262 E CA -0.408 55.990 56.400 -0.003 0.000 1.259 262 E CB 1.423 31.123 29.700 -0.000 0.000 1.167 262 E HN 0.186 nan 8.360 nan 0.000 0.569 263 G N 1.183 109.982 108.800 -0.001 0.000 2.562 263 G HA2 0.434 4.394 3.960 -0.001 0.000 0.275 263 G HA3 0.434 4.394 3.960 -0.001 0.000 0.275 263 G C 0.160 175.067 174.900 0.012 0.000 1.196 263 G CA 0.077 45.181 45.100 0.007 0.000 0.908 263 G HN 0.049 nan 8.290 nan 0.000 0.524 264 T N -3.418 111.149 114.554 0.023 0.000 2.864 264 T HA 0.388 4.738 4.350 -0.001 0.000 0.289 264 T C 1.201 175.934 174.700 0.055 0.000 1.082 264 T CA -0.260 61.859 62.100 0.032 0.000 1.009 264 T CB 1.293 70.178 68.868 0.028 0.000 1.234 264 T HN 0.219 nan 8.240 nan 0.000 0.526 265 V N 1.128 121.087 119.914 0.075 0.000 2.332 265 V HA -0.038 4.082 4.120 -0.001 0.000 0.248 265 V C 2.882 179.050 176.094 0.123 0.000 1.055 265 V CA 2.583 64.959 62.300 0.127 0.000 1.038 265 V CB -1.460 30.456 31.823 0.155 0.000 0.651 265 V HN 1.103 nan 8.190 nan 0.000 0.450 266 G N 0.083 108.931 108.800 0.079 0.000 2.422 266 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.218 266 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.218 266 G C 1.843 176.774 174.900 0.051 0.000 1.146 266 G CA 1.293 46.427 45.100 0.057 0.000 0.769 266 G HN 0.659 nan 8.290 nan 0.000 0.547 267 S N 0.106 115.835 115.700 0.048 0.000 2.406 267 S HA -0.028 4.441 4.470 -0.001 0.000 0.228 267 S C 2.246 176.876 174.600 0.051 0.000 1.020 267 S CA 1.166 59.390 58.200 0.040 0.000 0.965 267 S CB -0.231 62.986 63.200 0.028 0.000 0.798 267 S HN 0.087 nan 8.310 nan 0.000 0.488 268 V N 2.150 122.108 119.914 0.074 0.000 2.358 268 V HA -0.091 4.029 4.120 -0.001 0.000 0.246 268 V C 2.445 178.617 176.094 0.131 0.000 1.047 268 V CA 1.695 64.053 62.300 0.096 0.000 1.035 268 V CB -0.738 31.154 31.823 0.114 0.000 0.658 268 V HN 0.488 nan 8.190 nan 0.000 0.452 269 I N 0.491 121.140 120.570 0.132 0.000 2.208 269 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 269 I C 2.667 178.810 176.117 0.043 0.000 1.097 269 I CA 1.622 62.957 61.300 0.059 0.000 1.363 269 I CB -0.557 37.406 38.000 -0.061 0.000 1.051 269 I HN 0.311 nan 8.210 nan 0.000 0.413 270 A N 0.374 123.215 122.820 0.036 0.000 1.902 270 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 270 A C 1.932 179.534 177.584 0.031 0.000 1.181 270 A CA 2.180 54.231 52.037 0.023 0.000 0.623 270 A CB -0.598 18.416 19.000 0.022 0.000 0.818 270 A HN 0.345 nan 8.150 nan 0.000 0.443 271 D N -0.395 120.031 120.400 0.044 0.000 2.144 271 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 271 D C 1.851 178.189 176.300 0.062 0.000 0.978 271 D CA 0.650 54.677 54.000 0.045 0.000 0.833 271 D CB -0.257 40.567 40.800 0.039 0.000 0.961 271 D HN 0.309 nan 8.370 nan 0.000 0.470 272 L N 0.731 122.006 121.223 0.086 0.000 2.056 272 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 272 L C 2.041 179.004 176.870 0.154 0.000 1.078 272 L CA 1.102 56.014 54.840 0.119 0.000 0.749 272 L CB -0.579 41.568 42.059 0.148 0.000 0.901 272 L HN -0.078 nan 8.230 nan 0.000 0.433 273 V N 0.520 120.497 119.914 0.105 0.000 2.343 273 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 273 V C 2.632 178.714 176.094 -0.019 0.000 1.051 273 V CA 1.972 64.290 62.300 0.029 0.000 1.036 273 V CB -0.567 31.197 31.823 -0.099 0.000 0.654 273 V HN 0.523 nan 8.190 nan 0.000 0.451 274 E N 0.298 120.501 120.200 0.006 0.000 2.049 274 E HA -0.335 4.015 4.350 -0.001 0.000 0.198 274 E C 2.380 179.014 176.600 0.057 0.000 1.007 274 E CA 1.933 58.345 56.400 0.020 0.000 0.809 274 E CB -0.093 29.624 29.700 0.029 0.000 0.749 274 E HN 0.408 nan 8.360 nan 0.000 0.450 275 R N 0.573 121.133 120.500 0.099 0.000 2.075 275 R HA -0.041 4.299 4.340 -0.001 0.000 0.232 275 R C 1.997 178.437 176.300 0.234 0.000 1.126 275 R CA 1.719 57.911 56.100 0.153 0.000 0.963 275 R CB -0.811 29.575 30.300 0.143 0.000 0.858 275 R HN 0.214 nan 8.270 nan 0.000 0.435 276 A N 0.672 123.647 122.820 0.257 0.000 1.908 276 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 276 A C 2.081 179.673 177.584 0.013 0.000 1.181 276 A CA 1.571 53.698 52.037 0.150 0.000 0.627 276 A CB -0.771 18.383 19.000 0.257 0.000 0.818 276 A HN 0.374 nan 8.150 nan 0.000 0.445 277 L N 0.177 121.405 121.223 0.008 0.000 2.017 277 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 277 L C 2.428 179.315 176.870 0.029 0.000 1.073 277 L CA 2.689 57.529 54.840 -0.001 0.000 0.745 277 L CB -0.595 41.463 42.059 -0.002 0.000 0.894 277 L HN 0.636 nan 8.230 nan 0.000 0.432 278 E N -0.879 119.353 120.200 0.053 0.000 2.118 278 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 278 E C 1.020 177.659 176.600 0.065 0.000 0.992 278 E CA 1.621 58.057 56.400 0.061 0.000 0.804 278 E CB -0.092 29.652 29.700 0.073 0.000 0.741 278 E HN 0.545 nan 8.360 nan 0.000 0.458 279 D N -0.907 119.542 120.400 0.082 0.000 2.349 279 D HA 0.084 4.724 4.640 -0.001 0.000 0.224 279 D C 1.008 177.313 176.300 0.009 0.000 1.029 279 D CA 0.934 54.979 54.000 0.074 0.000 0.879 279 D CB 0.438 41.332 40.800 0.158 0.000 0.906 279 D HN 0.414 nan 8.370 nan 0.000 0.528 280 G N 0.232 109.026 108.800 -0.010 0.000 2.143 280 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.248 280 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.248 280 G C 1.210 176.067 174.900 -0.072 0.000 0.991 280 G CA 0.491 45.575 45.100 -0.027 0.000 0.689 280 G HN 0.330 nan 8.290 nan 0.000 0.522 281 V N 0.564 120.393 119.914 -0.142 0.000 2.488 281 V HA 0.218 4.337 4.120 -0.001 0.000 0.246 281 V C 1.652 177.678 176.094 -0.113 0.000 1.046 281 V CA 1.991 64.172 62.300 -0.198 0.000 1.053 281 V CB -0.322 31.211 31.823 -0.483 0.000 0.679 281 V HN 0.770 nan 8.190 nan 0.000 0.458 282 I N -1.065 119.441 120.570 -0.108 0.000 2.957 282 I HA 0.728 4.898 4.170 -0.001 0.000 0.310 282 I C -0.789 175.316 176.117 -0.021 0.000 1.063 282 I CA -0.984 60.243 61.300 -0.121 0.000 1.033 282 I CB 2.352 40.181 38.000 -0.285 0.000 1.230 282 I HN 0.148 nan 8.210 nan 0.000 0.447 283 K N 1.891 122.310 120.400 0.031 0.000 2.579 283 K HA 0.582 4.902 4.320 -0.001 0.000 0.284 283 K C -1.854 174.751 176.600 0.008 0.000 0.990 283 K CA -0.973 55.345 56.287 0.050 0.000 0.880 283 K CB 2.057 34.550 32.500 -0.012 0.000 1.488 283 K HN 0.413 nan 8.250 nan 0.000 0.425 284 V N 2.199 122.047 119.914 -0.110 0.000 2.470 284 V HA 0.005 4.125 4.120 -0.001 0.000 0.276 284 V C 1.318 177.290 176.094 -0.204 0.000 1.040 284 V CA 0.219 62.316 62.300 -0.338 0.000 1.008 284 V CB 0.782 32.399 31.823 -0.344 0.000 0.990 284 V HN 1.016 nan 8.190 nan 0.000 0.477 285 E N 4.502 124.579 120.200 -0.204 0.000 2.166 285 E HA 0.090 4.440 4.350 -0.001 0.000 0.192 285 E C 0.745 177.276 176.600 -0.115 0.000 0.967 285 E CA 0.414 56.736 56.400 -0.129 0.000 0.840 285 E CB 0.473 30.108 29.700 -0.109 0.000 0.795 285 E HN 0.631 nan 8.360 nan 0.000 0.470 286 K N 0.311 120.628 120.400 -0.138 0.000 2.557 286 K HA 0.158 4.477 4.320 -0.001 0.000 0.261 286 K C -1.646 174.892 176.600 -0.103 0.000 0.932 286 K CA -0.650 55.582 56.287 -0.091 0.000 0.829 286 K CB 1.740 34.206 32.500 -0.057 0.000 1.358 286 K HN -0.141 nan 8.250 nan 0.000 0.430 287 E N 4.305 124.463 120.200 -0.069 0.000 2.156 287 E HA 0.282 4.631 4.350 -0.001 0.000 0.279 287 E C -0.137 176.464 176.600 0.002 0.000 0.965 287 E CA -0.428 55.945 56.400 -0.046 0.000 0.789 287 E CB 1.592 31.263 29.700 -0.048 0.000 1.098 287 E HN 0.472 nan 8.360 nan 0.000 0.397 288 L N 0.666 121.925 121.223 0.059 0.000 2.970 288 L HA 0.337 4.677 4.340 -0.001 0.000 0.214 288 L C 0.681 177.587 176.870 0.061 0.000 1.317 288 L CA -0.678 54.201 54.840 0.065 0.000 1.187 288 L CB 0.363 42.481 42.059 0.098 0.000 2.155 288 L HN 0.315 nan 8.230 nan 0.000 0.554 289 T N 0.756 115.341 114.554 0.051 0.000 2.738 289 T HA 0.058 4.407 4.350 -0.001 0.000 0.294 289 T C -0.589 174.159 174.700 0.079 0.000 0.914 289 T CA -0.137 61.989 62.100 0.043 0.000 1.052 289 T CB -0.257 68.623 68.868 0.018 0.000 0.897 289 T HN 0.511 nan 8.240 nan 0.000 0.522 290 D N 2.126 122.566 120.400 0.067 0.000 2.686 290 D HA -0.214 4.426 4.640 -0.001 0.000 0.235 290 D C -0.593 175.798 176.300 0.153 0.000 1.160 290 D CA 1.111 55.155 54.000 0.074 0.000 0.645 290 D CB -1.121 39.717 40.800 0.063 0.000 1.039 290 D HN 0.736 nan 8.370 nan 0.000 0.423 291 Y N -0.558 119.729 120.300 -0.022 0.000 2.376 291 Y HA 0.257 4.807 4.550 -0.001 0.000 0.321 291 Y C -1.087 174.772 175.900 -0.067 0.000 1.189 291 Y CA -0.920 57.168 58.100 -0.020 0.000 1.069 291 Y CB 1.105 39.563 38.460 -0.002 0.000 1.292 291 Y HN -0.230 nan 8.280 nan 0.000 0.430 292 K N 5.214 125.320 120.400 -0.489 0.000 2.227 292 K HA 0.581 4.901 4.320 -0.001 0.000 0.280 292 K C -1.143 175.089 176.600 -0.614 0.000 1.041 292 K CA -0.834 55.151 56.287 -0.504 0.000 0.905 292 K CB 1.673 33.810 32.500 -0.605 0.000 1.068 292 K HN 0.390 nan 8.250 nan 0.000 0.470 293 V N 4.877 124.577 119.914 -0.356 0.000 2.364 293 V HA 0.180 4.300 4.120 -0.001 0.000 0.272 293 V C -0.591 175.287 176.094 -0.361 0.000 1.036 293 V CA -0.770 61.419 62.300 -0.186 0.000 0.880 293 V CB -0.133 31.675 31.823 -0.025 0.000 0.991 293 V HN 0.553 nan 8.190 nan 0.000 0.460 294 Y N 2.739 122.930 120.300 -0.182 0.000 2.301 294 Y HA 0.669 5.219 4.550 -0.001 0.000 0.325 294 Y C 0.967 176.722 175.900 -0.242 0.000 1.203 294 Y CA 0.286 58.247 58.100 -0.231 0.000 1.255 294 Y CB 1.523 39.787 38.460 -0.327 0.000 1.232 294 Y HN 0.718 nan 8.280 nan 0.000 0.501 295 G N -0.123 108.624 108.800 -0.089 0.000 2.730 295 G HA2 0.565 4.525 3.960 -0.001 0.000 0.289 295 G HA3 0.565 4.525 3.960 -0.001 0.000 0.289 295 G C -1.430 173.382 174.900 -0.146 0.000 1.341 295 G CA -0.777 44.247 45.100 -0.128 0.000 0.932 295 G HN 0.519 nan 8.290 nan 0.000 0.481 296 T N -1.077 113.397 114.554 -0.134 0.000 2.956 296 T HA 0.413 4.763 4.350 -0.001 0.000 0.312 296 T C -0.739 173.930 174.700 -0.052 0.000 1.151 296 T CA -0.568 61.472 62.100 -0.100 0.000 1.024 296 T CB 1.838 70.644 68.868 -0.104 0.000 1.140 296 T HN 0.255 nan 8.240 nan 0.000 0.473 297 D N 2.112 122.492 120.400 -0.033 0.000 2.339 297 D HA 0.175 4.815 4.640 -0.001 0.000 0.217 297 D C -0.176 176.125 176.300 0.001 0.000 1.050 297 D CA 0.329 54.319 54.000 -0.017 0.000 0.856 297 D CB 0.489 41.280 40.800 -0.015 0.000 0.922 297 D HN 0.501 nan 8.370 nan 0.000 0.518 298 D N 0.478 120.887 120.400 0.015 0.000 2.472 298 D HA 0.108 4.747 4.640 -0.001 0.000 0.248 298 D C 1.161 177.518 176.300 0.095 0.000 1.271 298 D CA -0.291 53.732 54.000 0.038 0.000 0.888 298 D CB 0.283 41.094 40.800 0.018 0.000 1.337 298 D HN -0.095 nan 8.370 nan 0.000 0.526 299 L N 1.428 122.720 121.223 0.116 0.000 2.079 299 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 299 L C 2.456 179.479 176.870 0.255 0.000 1.081 299 L CA 1.572 56.548 54.840 0.227 0.000 0.752 299 L CB -0.146 42.020 42.059 0.179 0.000 0.896 299 L HN 0.393 nan 8.230 nan 0.000 0.433 300 A N -0.710 122.214 122.820 0.173 0.000 1.933 300 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 300 A C 2.197 179.812 177.584 0.051 0.000 1.175 300 A CA 2.063 54.171 52.037 0.118 0.000 0.628 300 A CB -0.410 18.637 19.000 0.078 0.000 0.814 300 A HN 0.380 nan 8.150 nan 0.000 0.444 301 M N -1.220 118.405 119.600 0.041 0.000 2.236 301 M HA 0.010 4.489 4.480 -0.001 0.000 0.266 301 M C 1.870 178.137 176.300 -0.055 0.000 1.070 301 M CA 1.110 56.393 55.300 -0.028 0.000 1.137 301 M CB -0.547 32.012 32.600 -0.067 0.000 1.378 301 M HN 0.691 nan 8.290 nan 0.000 0.426 302 W N 0.815 122.036 121.300 -0.132 0.000 2.335 302 W HA -0.324 4.335 4.660 -0.000 0.000 0.311 302 W C 1.741 178.240 176.519 -0.033 0.000 1.213 302 W CA 2.048 59.327 57.345 -0.109 0.000 1.274 302 W CB -0.848 28.572 29.460 -0.067 0.000 1.148 302 W HN 0.428 nan 8.180 nan 0.000 0.498 303 N N 0.972 119.486 118.700 -0.309 0.000 2.104 303 N HA -0.185 4.555 4.740 -0.001 0.000 0.190 303 N C 1.977 177.241 175.510 -0.410 0.000 1.024 303 N CA 2.829 55.580 53.050 -0.497 0.000 0.853 303 N CB -0.741 37.536 38.487 -0.350 0.000 1.008 303 N HN 0.136 nan 8.380 nan 0.000 0.424 304 A N -0.819 121.883 122.820 -0.197 0.000 1.898 304 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 304 A C 1.939 179.451 177.584 -0.120 0.000 1.181 304 A CA 1.093 53.088 52.037 -0.071 0.000 0.620 304 A CB -1.047 17.944 19.000 -0.014 0.000 0.819 304 A HN 0.450 nan 8.150 nan 0.000 0.442 305 Y N -0.075 119.967 120.300 -0.430 0.000 2.200 305 Y HA -0.072 4.478 4.550 -0.001 0.000 0.290 305 Y C 2.935 178.610 175.900 -0.375 0.000 1.137 305 Y CA 0.654 58.534 58.100 -0.367 0.000 1.163 305 Y CB -0.729 37.564 38.460 -0.279 0.000 0.988 305 Y HN 0.325 nan 8.280 nan 0.000 0.518 306 A N -0.241 122.267 122.820 -0.519 0.000 1.933 306 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 306 A C 2.457 179.922 177.584 -0.200 0.000 1.175 306 A CA 1.692 53.444 52.037 -0.476 0.000 0.628 306 A CB -1.186 17.258 19.000 -0.926 0.000 0.814 306 A HN 0.394 nan 8.150 nan 0.000 0.444 307 A N -0.023 122.661 122.820 -0.227 0.000 1.902 307 A HA 0.128 4.447 4.320 -0.001 0.000 0.217 307 A C 2.500 180.019 177.584 -0.108 0.000 1.181 307 A CA 2.116 54.084 52.037 -0.115 0.000 0.623 307 A CB -0.998 18.030 19.000 0.046 0.000 0.818 307 A HN 1.053 nan 8.150 nan 0.000 0.443 308 A N -0.474 122.299 122.820 -0.079 0.000 1.902 308 A HA 0.110 4.430 4.320 -0.001 0.000 0.217 308 A C 2.432 179.939 177.584 -0.129 0.000 1.181 308 A CA 1.938 53.932 52.037 -0.072 0.000 0.623 308 A CB -1.429 17.536 19.000 -0.057 0.000 0.818 308 A HN 0.769 nan 8.150 nan 0.000 0.443 309 G N -0.189 108.535 108.800 -0.126 0.000 2.442 309 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.219 309 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.219 309 G C 1.483 176.085 174.900 -0.496 0.000 1.141 309 G CA 1.255 46.290 45.100 -0.108 0.000 0.763 309 G HN 0.525 nan 8.290 nan 0.000 0.554 310 L N 0.113 120.827 121.223 -0.848 0.000 2.017 310 L HA 0.063 4.403 4.340 -0.001 0.000 0.208 310 L C 2.656 179.247 176.870 -0.466 0.000 1.073 310 L CA 2.434 56.603 54.840 -1.118 0.000 0.745 310 L CB -0.451 41.172 42.059 -0.726 0.000 0.894 310 L HN 0.267 nan 8.230 nan 0.000 0.432 311 M N -0.044 119.390 119.600 -0.275 0.000 2.080 311 M HA -0.109 4.371 4.480 -0.001 0.000 0.260 311 M C 2.196 178.418 176.300 -0.131 0.000 1.068 311 M CA 2.171 57.380 55.300 -0.151 0.000 1.109 311 M CB -0.787 31.756 32.600 -0.095 0.000 1.342 311 M HN 0.310 nan 8.290 nan 0.000 0.405 312 A N -0.309 122.428 122.820 -0.138 0.000 1.933 312 A HA 0.052 4.372 4.320 -0.001 0.000 0.218 312 A C 2.374 179.908 177.584 -0.083 0.000 1.175 312 A CA 2.015 53.993 52.037 -0.099 0.000 0.628 312 A CB -1.435 17.518 19.000 -0.078 0.000 0.814 312 A HN 0.667 nan 8.150 nan 0.000 0.444 313 A N -1.018 121.735 122.820 -0.113 0.000 1.933 313 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 313 A C 2.286 179.852 177.584 -0.029 0.000 1.175 313 A CA 2.257 54.270 52.037 -0.039 0.000 0.628 313 A CB -1.197 17.802 19.000 -0.000 0.000 0.814 313 A HN 0.429 nan 8.150 nan 0.000 0.444 314 T N 0.066 114.580 114.554 -0.066 0.000 2.708 314 T HA -0.155 4.195 4.350 -0.001 0.000 0.266 314 T C 1.941 176.629 174.700 -0.020 0.000 1.037 314 T CA 1.873 63.956 62.100 -0.029 0.000 1.146 314 T CB -0.308 68.538 68.868 -0.036 0.000 0.865 314 T HN 0.464 nan 8.240 nan 0.000 0.435 315 M N 0.378 119.954 119.600 -0.040 0.000 2.159 315 M HA -0.064 4.415 4.480 -0.001 0.000 0.263 315 M C 2.412 178.691 176.300 -0.035 0.000 1.063 315 M CA 1.130 56.406 55.300 -0.040 0.000 1.110 315 M CB -0.412 32.152 32.600 -0.061 0.000 1.374 315 M HN 0.085 nan 8.290 nan 0.000 0.411 316 V N 0.462 120.357 119.914 -0.032 0.000 2.323 316 V HA -0.221 3.899 4.120 -0.001 0.000 0.244 316 V C 2.067 178.159 176.094 -0.005 0.000 1.041 316 V CA 1.888 64.175 62.300 -0.022 0.000 1.025 316 V CB -0.729 31.085 31.823 -0.015 0.000 0.656 316 V HN 0.476 nan 8.190 nan 0.000 0.451 317 N N 0.046 118.750 118.700 0.008 0.000 2.109 317 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 317 N C 1.872 177.392 175.510 0.017 0.000 1.034 317 N CA 1.507 54.569 53.050 0.020 0.000 0.846 317 N CB -0.159 38.351 38.487 0.038 0.000 1.010 317 N HN 0.323 nan 8.380 nan 0.000 0.425 318 Q N -0.509 119.301 119.800 0.017 0.000 2.230 318 Q HA 0.210 4.550 4.340 -0.001 0.000 0.202 318 Q C 1.909 177.915 176.000 0.011 0.000 0.963 318 Q CA 1.216 57.031 55.803 0.020 0.000 0.866 318 Q CB -0.755 27.999 28.738 0.028 0.000 0.931 318 Q HN 0.470 nan 8.270 nan 0.000 0.452 319 G N 0.124 108.924 108.800 0.000 0.000 2.418 319 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 319 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 319 G C 1.449 176.346 174.900 -0.005 0.000 1.158 319 G CA 0.855 45.951 45.100 -0.007 0.000 0.771 319 G HN 0.450 nan 8.290 nan 0.000 0.545 320 A N 1.035 123.853 122.820 -0.004 0.000 1.902 320 A HA 0.330 4.649 4.320 -0.001 0.000 0.217 320 A C 2.695 180.281 177.584 0.003 0.000 1.181 320 A CA 2.121 54.157 52.037 -0.002 0.000 0.623 320 A CB -0.583 18.417 19.000 -0.000 0.000 0.818 320 A HN 0.769 nan 8.150 nan 0.000 0.443 321 A N -1.986 120.839 122.820 0.008 0.000 2.123 321 A HA 0.166 4.486 4.320 -0.001 0.000 0.214 321 A C 1.126 178.717 177.584 0.011 0.000 1.152 321 A CA 0.528 52.572 52.037 0.011 0.000 0.728 321 A CB -0.161 18.850 19.000 0.017 0.000 0.814 321 A HN 0.337 nan 8.150 nan 0.000 0.464 322 R N -1.914 118.592 120.500 0.010 0.000 3.502 322 R HA -0.214 4.125 4.340 -0.001 0.000 0.266 322 R C -0.098 176.212 176.300 0.016 0.000 1.077 322 R CA 0.955 57.061 56.100 0.011 0.000 0.718 322 R CB -2.794 27.511 30.300 0.008 0.000 1.120 322 R HN 1.158 nan 8.270 nan 0.000 0.457 323 A N -1.272 121.560 122.820 0.021 0.000 2.429 323 A HA 0.745 5.065 4.320 -0.001 0.000 0.289 323 A C 0.694 178.298 177.584 0.034 0.000 1.043 323 A CA 0.089 52.141 52.037 0.026 0.000 0.722 323 A CB 1.643 20.657 19.000 0.024 0.000 1.243 323 A HN 0.200 nan 8.150 nan 0.000 0.415 324 A N 1.637 124.482 122.820 0.043 0.000 2.119 324 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 324 A C 1.853 179.472 177.584 0.059 0.000 1.152 324 A CA 1.329 53.401 52.037 0.058 0.000 0.708 324 A CB -0.419 18.627 19.000 0.076 0.000 0.805 324 A HN 1.000 nan 8.150 nan 0.000 0.460 325 Q N -0.604 119.221 119.800 0.041 0.000 2.135 325 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 325 Q C 1.650 177.667 176.000 0.028 0.000 0.981 325 Q CA 1.622 57.434 55.803 0.014 0.000 0.856 325 Q CB -0.868 27.864 28.738 -0.010 0.000 0.902 325 Q HN 0.400 nan 8.270 nan 0.000 0.425 326 G N 1.092 109.921 108.800 0.049 0.000 2.776 326 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.209 326 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.209 326 G C 1.279 176.197 174.900 0.030 0.000 1.145 326 G CA 0.368 45.496 45.100 0.047 0.000 0.791 326 G HN 0.271 nan 8.290 nan 0.000 0.530 327 V N 1.724 121.659 119.914 0.035 0.000 2.490 327 V HA -0.208 3.911 4.120 -0.001 0.000 0.250 327 V C 3.075 179.189 176.094 0.033 0.000 1.061 327 V CA 2.857 65.200 62.300 0.071 0.000 1.064 327 V CB -0.343 31.568 31.823 0.147 0.000 0.670 327 V HN 0.554 nan 8.190 nan 0.000 0.461 328 S N -0.970 114.608 115.700 -0.203 0.000 2.368 328 S HA -0.225 4.245 4.470 -0.001 0.000 0.225 328 S C 2.189 176.721 174.600 -0.113 0.000 1.030 328 S CA 1.941 59.903 58.200 -0.397 0.000 0.999 328 S CB -0.840 61.770 63.200 -0.983 0.000 0.844 328 S HN 0.619 nan 8.310 nan 0.000 0.459 329 S N 1.263 116.941 115.700 -0.035 0.000 2.368 329 S HA -0.100 4.370 4.470 -0.001 0.000 0.224 329 S C 1.965 176.655 174.600 0.149 0.000 1.029 329 S CA 1.791 60.054 58.200 0.105 0.000 0.988 329 S CB -1.175 62.096 63.200 0.119 0.000 0.838 329 S HN 0.713 nan 8.310 nan 0.000 0.462 330 T N 2.717 117.335 114.554 0.107 0.000 2.788 330 T HA 0.031 4.381 4.350 -0.001 0.000 0.268 330 T C 1.704 176.472 174.700 0.112 0.000 1.044 330 T CA 1.303 63.479 62.100 0.127 0.000 1.139 330 T CB -0.366 68.551 68.868 0.081 0.000 0.867 330 T HN 0.314 nan 8.240 nan 0.000 0.454 331 L N 0.228 121.493 121.223 0.070 0.000 2.131 331 L HA -0.010 4.330 4.340 -0.001 0.000 0.210 331 L C 2.365 179.244 176.870 0.015 0.000 1.092 331 L CA 0.881 55.758 54.840 0.060 0.000 0.759 331 L CB -0.426 41.695 42.059 0.103 0.000 0.903 331 L HN 0.256 nan 8.230 nan 0.000 0.435 332 L N -1.588 119.582 121.223 -0.090 0.000 2.022 332 L HA -0.201 4.139 4.340 -0.001 0.000 0.204 332 L C 2.407 179.062 176.870 -0.360 0.000 1.076 332 L CA 1.367 56.017 54.840 -0.318 0.000 0.749 332 L CB -0.201 41.508 42.059 -0.583 0.000 0.903 332 L HN 0.114 nan 8.230 nan 0.000 0.439 333 Y N -1.921 118.431 120.300 0.087 0.000 2.457 333 Y HA -0.202 4.348 4.550 -0.001 0.000 0.292 333 Y C 2.197 178.164 175.900 0.110 0.000 1.125 333 Y CA 0.839 58.989 58.100 0.083 0.000 1.254 333 Y CB -0.737 37.755 38.460 0.054 0.000 1.012 333 Y HN 0.243 nan 8.280 nan 0.000 0.555 334 Y N 1.312 121.671 120.300 0.098 0.000 2.151 334 Y HA -0.318 4.232 4.550 -0.001 0.000 0.284 334 Y C 2.027 177.959 175.900 0.055 0.000 1.166 334 Y CA 1.952 60.094 58.100 0.070 0.000 1.163 334 Y CB -0.371 38.108 38.460 0.031 0.000 0.974 334 Y HN 0.064 nan 8.280 nan 0.000 0.511 335 N N 0.051 118.836 118.700 0.141 0.000 2.250 335 N HA -0.152 4.588 4.740 -0.001 0.000 0.181 335 N C 1.447 176.968 175.510 0.018 0.000 1.017 335 N CA 1.444 54.526 53.050 0.052 0.000 0.866 335 N CB -0.497 38.039 38.487 0.080 0.000 0.985 335 N HN 0.471 nan 8.380 nan 0.000 0.429 336 D N 1.221 121.651 120.400 0.050 0.000 2.084 336 D HA -0.036 4.604 4.640 -0.001 0.000 0.194 336 D C 2.224 178.665 176.300 0.235 0.000 0.990 336 D CA 0.727 54.819 54.000 0.154 0.000 0.826 336 D CB -0.155 40.740 40.800 0.157 0.000 0.971 336 D HN 0.096 nan 8.370 nan 0.000 0.453 337 L N 0.287 121.619 121.223 0.182 0.000 2.042 337 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 337 L C 2.714 179.627 176.870 0.073 0.000 1.076 337 L CA 0.832 55.764 54.840 0.154 0.000 0.749 337 L CB -0.341 41.768 42.059 0.084 0.000 0.893 337 L HN 0.155 nan 8.230 nan 0.000 0.432 338 I N -0.438 120.089 120.570 -0.071 0.000 2.394 338 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 338 I C 2.311 178.435 176.117 0.012 0.000 1.136 338 I CA 1.214 62.467 61.300 -0.079 0.000 1.425 338 I CB 0.069 37.920 38.000 -0.247 0.000 1.079 338 I HN 0.329 nan 8.210 nan 0.000 0.425 339 E N 0.068 120.251 120.200 -0.028 0.000 2.107 339 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 339 E C 1.824 178.261 176.600 -0.271 0.000 0.982 339 E CA 1.197 57.502 56.400 -0.159 0.000 0.809 339 E CB -0.074 29.428 29.700 -0.330 0.000 0.756 339 E HN 0.444 nan 8.360 nan 0.000 0.459 340 F N 0.807 120.814 119.950 0.095 0.000 2.710 340 F HA 0.001 4.527 4.527 -0.001 0.000 0.298 340 F C 2.237 178.163 175.800 0.209 0.000 1.137 340 F CA 0.605 58.687 58.000 0.136 0.000 1.444 340 F CB 0.095 39.147 39.000 0.088 0.000 1.111 340 F HN -0.045 nan 8.300 nan 0.000 0.580 341 E N 0.258 120.595 120.200 0.228 0.000 2.152 341 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 341 E C 1.927 178.581 176.600 0.090 0.000 0.983 341 E CA 1.902 58.391 56.400 0.148 0.000 0.818 341 E CB -0.085 29.650 29.700 0.059 0.000 0.758 341 E HN 0.355 nan 8.360 nan 0.000 0.467 342 T N -5.927 108.677 114.554 0.084 0.000 3.010 342 T HA 0.320 4.670 4.350 -0.001 0.000 0.252 342 T C 1.564 176.323 174.700 0.098 0.000 0.963 342 T CA 0.390 62.528 62.100 0.063 0.000 0.952 342 T CB 0.322 69.103 68.868 -0.145 0.000 1.182 342 T HN 0.297 nan 8.240 nan 0.000 0.495 343 G N 1.704 110.542 108.800 0.063 0.000 2.159 343 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.256 343 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.256 343 G C -0.140 174.716 174.900 -0.073 0.000 0.977 343 G CA 0.393 45.502 45.100 0.014 0.000 0.652 343 G HN 0.678 nan 8.290 nan 0.000 0.531 344 L N 1.737 122.889 121.223 -0.118 0.000 2.334 344 L HA 0.547 4.887 4.340 -0.001 0.000 0.275 344 L C -1.537 175.362 176.870 0.048 0.000 1.036 344 L CA -2.484 52.257 54.840 -0.165 0.000 0.807 344 L CB 1.687 43.416 42.059 -0.549 0.000 1.231 344 L HN -0.068 nan 8.230 nan 0.000 0.438 345 P HA 0.089 nan 4.420 nan 0.000 0.271 345 P C -0.577 176.941 177.300 0.364 0.000 1.218 345 P CA -0.375 62.863 63.100 0.230 0.000 0.780 345 P CB 1.161 33.021 31.700 0.266 0.000 0.901 346 S N 1.638 117.448 115.700 0.184 0.000 2.640 346 S HA 0.210 4.679 4.470 -0.001 0.000 0.262 346 S C 0.437 175.007 174.600 -0.050 0.000 1.232 346 S CA -0.783 57.472 58.200 0.093 0.000 0.988 346 S CB -0.260 62.963 63.200 0.039 0.000 1.034 346 S HN 0.281 nan 8.310 nan 0.000 0.569 347 V N 2.093 121.915 119.914 -0.153 0.000 2.557 347 V HA 0.106 4.225 4.120 -0.001 0.000 0.301 347 V C 0.751 176.518 176.094 -0.546 0.000 1.026 347 V CA 1.169 63.229 62.300 -0.399 0.000 1.137 347 V CB -0.491 31.149 31.823 -0.305 0.000 0.917 347 V HN 1.088 nan 8.190 nan 0.000 0.484 348 D N 4.480 124.281 120.400 -0.998 0.000 2.945 348 D HA -0.253 4.386 4.640 -0.001 0.000 0.225 348 D C 0.085 175.990 176.300 -0.658 0.000 1.158 348 D CA 0.832 54.219 54.000 -1.023 0.000 0.805 348 D CB -1.023 39.406 40.800 -0.618 0.000 1.098 348 D HN 0.647 nan 8.370 nan 0.000 0.426 349 F N -2.289 117.566 119.950 -0.158 0.000 3.091 349 F HA -0.138 4.388 4.527 -0.001 0.000 0.288 349 F C 1.833 177.601 175.800 -0.053 0.000 0.907 349 F CA 1.731 59.687 58.000 -0.074 0.000 1.028 349 F CB -1.912 37.049 39.000 -0.064 0.000 1.022 349 F HN 0.501 nan 8.300 nan 0.000 0.665 350 G N -1.386 107.436 108.800 0.037 0.000 2.213 350 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.226 350 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.226 350 G C 1.216 176.117 174.900 0.002 0.000 0.992 350 G CA 0.223 45.338 45.100 0.024 0.000 0.632 350 G HN 0.496 nan 8.290 nan 0.000 0.511 351 K N 0.264 120.651 120.400 -0.022 0.000 2.155 351 K HA 0.222 4.541 4.320 -0.001 0.000 0.203 351 K C 2.450 179.062 176.600 0.020 0.000 1.052 351 K CA 1.304 57.597 56.287 0.009 0.000 0.948 351 K CB -0.041 32.470 32.500 0.017 0.000 0.728 351 K HN 0.320 nan 8.250 nan 0.000 0.448 352 V N 1.727 121.629 119.914 -0.020 0.000 2.307 352 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 352 V C 2.309 178.416 176.094 0.021 0.000 1.045 352 V CA 1.809 64.117 62.300 0.014 0.000 1.024 352 V CB -0.400 31.419 31.823 -0.006 0.000 0.651 352 V HN 0.378 nan 8.190 nan 0.000 0.449 353 E N 0.340 120.539 120.200 -0.001 0.000 2.058 353 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 353 E C 2.263 178.854 176.600 -0.015 0.000 0.997 353 E CA 1.584 57.971 56.400 -0.022 0.000 0.801 353 E CB -0.458 29.227 29.700 -0.026 0.000 0.746 353 E HN 0.589 nan 8.360 nan 0.000 0.450 354 G N -0.398 108.402 108.800 0.000 0.000 2.404 354 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.215 354 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.215 354 G C 1.620 176.533 174.900 0.022 0.000 1.174 354 G CA 1.221 46.316 45.100 -0.008 0.000 0.780 354 G HN 0.264 nan 8.290 nan 0.000 0.537 355 T N 1.715 116.314 114.554 0.074 0.000 2.699 355 T HA -0.099 4.251 4.350 -0.001 0.000 0.268 355 T C 2.747 177.550 174.700 0.172 0.000 1.036 355 T CA 1.681 63.876 62.100 0.159 0.000 1.147 355 T CB -0.346 68.617 68.868 0.158 0.000 0.862 355 T HN 0.383 nan 8.240 nan 0.000 0.446 356 A N 0.682 123.577 122.820 0.126 0.000 1.969 356 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 356 A C 2.567 180.190 177.584 0.065 0.000 1.169 356 A CA 1.031 53.147 52.037 0.131 0.000 0.635 356 A CB -0.836 18.184 19.000 0.033 0.000 0.810 356 A HN 0.361 nan 8.150 nan 0.000 0.445 357 V N -0.059 119.870 119.914 0.026 0.000 2.255 357 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 357 V C 2.818 178.981 176.094 0.116 0.000 1.051 357 V CA 2.209 64.519 62.300 0.016 0.000 1.018 357 V CB -1.400 30.410 31.823 -0.021 0.000 0.641 357 V HN 0.593 nan 8.190 nan 0.000 0.445 358 G N -1.219 107.691 108.800 0.183 0.000 2.408 358 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 358 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 358 G C 1.528 176.728 174.900 0.500 0.000 1.150 358 G CA 0.807 46.135 45.100 0.380 0.000 0.776 358 G HN 0.447 nan 8.290 nan 0.000 0.542 359 F N 2.563 122.596 119.950 0.138 0.000 2.134 359 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 359 F C 2.713 178.537 175.800 0.040 0.000 1.097 359 F CA 1.388 59.353 58.000 -0.059 0.000 1.264 359 F CB -0.647 38.209 39.000 -0.239 0.000 1.001 359 F HN 0.157 nan 8.300 nan 0.000 0.479 360 S N 0.610 116.255 115.700 -0.091 0.000 2.353 360 S HA -0.224 4.245 4.470 -0.001 0.000 0.222 360 S C 1.882 176.585 174.600 0.172 0.000 1.035 360 S CA 1.488 59.641 58.200 -0.079 0.000 1.025 360 S CB -1.028 62.119 63.200 -0.088 0.000 0.902 360 S HN 0.528 nan 8.310 nan 0.000 0.440 361 F N 1.755 121.711 119.950 0.010 0.000 2.095 361 F HA -0.068 4.458 4.527 -0.000 0.000 0.298 361 F C 1.295 177.111 175.800 0.027 0.000 1.104 361 F CA 1.146 59.120 58.000 -0.042 0.000 1.232 361 F CB -0.592 38.296 39.000 -0.187 0.000 0.987 361 F HN 0.145 nan 8.300 nan 0.000 0.475 362 F N 0.372 120.313 119.950 -0.015 0.000 2.725 362 F HA 0.113 4.639 4.527 -0.000 0.000 0.303 362 F C 1.781 177.695 175.800 0.190 0.000 1.167 362 F CA 0.610 58.593 58.000 -0.029 0.000 1.403 362 F CB -0.654 38.460 39.000 0.190 0.000 1.077 362 F HN 0.141 nan 8.300 nan 0.000 0.537 363 S N -2.805 113.041 115.700 0.243 0.000 2.819 363 S HA 0.170 4.639 4.470 -0.001 0.000 0.249 363 S C 0.130 174.602 174.600 -0.214 0.000 1.030 363 S CA -0.205 58.046 58.200 0.085 0.000 1.052 363 S CB -0.469 62.718 63.200 -0.021 0.000 1.017 363 S HN 0.381 nan 8.310 nan 0.000 0.576 364 H N 1.484 120.552 119.070 -0.003 0.000 2.985 364 H HA 0.477 5.032 4.556 -0.000 0.000 0.246 364 H C 0.140 175.457 175.328 -0.018 0.000 1.181 364 H CA 0.095 56.141 56.048 -0.003 0.000 0.972 364 H CB 0.747 30.513 29.762 0.006 0.000 2.016 364 H HN 0.474 nan 8.280 nan 0.000 0.672 365 S N -0.232 115.470 115.700 0.003 0.000 2.732 365 S HA 0.320 4.790 4.470 -0.001 0.000 0.293 365 S C 0.909 175.426 174.600 -0.139 0.000 1.159 365 S CA -0.850 57.306 58.200 -0.073 0.000 0.847 365 S CB 0.965 64.058 63.200 -0.178 0.000 1.169 365 S HN 0.267 nan 8.310 nan 0.000 0.501 366 I N -1.916 118.480 120.570 -0.289 0.000 3.428 366 I HA 0.198 4.367 4.170 -0.001 0.000 0.286 366 I C 1.032 176.969 176.117 -0.300 0.000 1.287 366 I CA 0.497 61.594 61.300 -0.338 0.000 1.396 366 I CB -0.475 37.244 38.000 -0.467 0.000 1.062 366 I HN 0.602 nan 8.210 nan 0.000 0.471 367 Y N 2.441 122.706 120.300 -0.058 0.000 2.490 367 Y HA 0.467 5.017 4.550 -0.001 0.000 0.285 367 Y C 1.545 177.576 175.900 0.219 0.000 1.117 367 Y CA 0.510 58.654 58.100 0.074 0.000 1.262 367 Y CB 0.129 38.612 38.460 0.039 0.000 1.043 367 Y HN 0.388 nan 8.280 nan 0.000 0.553 368 G N -2.216 106.797 108.800 0.356 0.000 2.367 368 G HA2 0.401 4.361 3.960 -0.001 0.000 0.272 368 G HA3 0.401 4.361 3.960 -0.001 0.000 0.272 368 G C 0.144 175.205 174.900 0.269 0.000 1.271 368 G CA -0.183 45.074 45.100 0.262 0.000 0.893 368 G HN 0.588 nan 8.290 nan 0.000 0.485 369 G N -1.037 107.833 108.800 0.118 0.000 2.556 369 G HA2 0.463 4.422 3.960 -0.001 0.000 0.283 369 G HA3 0.463 4.422 3.960 -0.001 0.000 0.283 369 G C 1.466 176.296 174.900 -0.117 0.000 1.177 369 G CA 1.748 46.882 45.100 0.056 0.000 0.978 369 G HN 3.028 nan 8.290 nan 0.000 0.554 370 G N -2.471 106.350 108.800 0.034 0.000 2.339 370 G HA2 0.628 4.587 3.960 -0.001 0.000 0.275 370 G HA3 0.628 4.587 3.960 -0.001 0.000 0.275 370 G C 0.446 175.448 174.900 0.170 0.000 1.323 370 G CA 0.716 45.791 45.100 -0.042 0.000 0.927 370 G HN 2.291 nan 8.290 nan 0.000 0.486 371 G N -0.208 108.666 108.800 0.123 0.000 2.667 371 G HA2 0.490 4.450 3.960 -0.001 0.000 0.250 371 G HA3 0.490 4.450 3.960 -0.001 0.000 0.250 371 G C -0.844 174.290 174.900 0.390 0.000 1.212 371 G CA -0.019 45.209 45.100 0.215 0.000 0.874 371 G HN 0.433 nan 8.290 nan 0.000 0.561 372 P HA -0.095 nan 4.420 nan 0.000 0.217 372 P C 1.974 179.492 177.300 0.363 0.000 1.148 372 P CA 1.642 65.048 63.100 0.511 0.000 0.828 372 P CB 0.072 31.986 31.700 0.356 0.000 0.783 373 G N 0.124 109.048 108.800 0.206 0.000 2.509 373 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 373 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 373 G C 1.092 176.000 174.900 0.013 0.000 1.124 373 G CA 0.633 45.791 45.100 0.097 0.000 0.776 373 G HN 0.369 nan 8.290 nan 0.000 0.547 374 I N -3.117 117.433 120.570 -0.032 0.000 3.883 374 I HA 0.472 4.641 4.170 -0.001 0.000 0.326 374 I C 0.185 176.102 176.117 -0.332 0.000 1.283 374 I CA -1.900 59.273 61.300 -0.212 0.000 1.161 374 I CB -0.639 37.186 38.000 -0.290 0.000 1.012 374 I HN -0.138 nan 8.210 nan 0.000 0.421 375 F N 2.722 122.573 119.950 -0.165 0.000 2.368 375 F HA 0.518 5.045 4.527 -0.000 0.000 0.308 375 F C 0.703 176.398 175.800 -0.176 0.000 1.198 375 F CA -0.117 57.730 58.000 -0.254 0.000 1.130 375 F CB 0.393 39.102 39.000 -0.485 0.000 1.300 375 F HN 0.323 nan 8.300 nan 0.000 0.537 376 N N -2.184 116.559 118.700 0.073 0.000 3.348 376 N HA 0.313 5.052 4.740 -0.001 0.000 0.233 376 N C -0.039 175.482 175.510 0.018 0.000 1.440 376 N CA -0.493 52.557 53.050 0.001 0.000 0.887 376 N CB 0.679 39.149 38.487 -0.028 0.000 1.410 376 N HN 0.532 nan 8.380 nan 0.000 0.502 377 G N -0.789 107.999 108.800 -0.020 0.000 2.559 377 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 377 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 377 G C 0.768 175.720 174.900 0.087 0.000 1.126 377 G CA 0.782 45.872 45.100 -0.016 0.000 0.778 377 G HN 0.708 nan 8.290 nan 0.000 0.543 378 N N -0.653 118.117 118.700 0.116 0.000 2.280 378 N HA -0.024 4.716 4.740 -0.001 0.000 0.192 378 N C 0.492 176.042 175.510 0.066 0.000 1.109 378 N CA -0.367 52.789 53.050 0.178 0.000 0.855 378 N CB -0.110 38.457 38.487 0.133 0.000 0.974 378 N HN 0.230 nan 8.380 nan 0.000 0.482 379 H N 0.538 119.598 119.070 -0.017 0.000 2.732 379 H HA -0.004 4.552 4.556 -0.001 0.000 0.351 379 H C 1.292 176.596 175.328 -0.039 0.000 1.090 379 H CA 0.002 56.028 56.048 -0.037 0.000 1.431 379 H CB 0.921 30.700 29.762 0.028 0.000 1.447 379 H HN 0.105 nan 8.280 nan 0.000 0.582 380 I N 5.111 125.702 120.570 0.035 0.000 2.335 380 I HA -0.251 3.919 4.170 -0.001 0.000 0.251 380 I C 1.986 178.259 176.117 0.261 0.000 1.129 380 I CA 1.143 62.484 61.300 0.067 0.000 1.402 380 I CB -0.264 37.724 38.000 -0.021 0.000 1.069 380 I HN 0.481 nan 8.210 nan 0.000 0.424 381 V N 0.115 120.296 119.914 0.445 0.000 2.548 381 V HA -0.138 3.982 4.120 -0.001 0.000 0.249 381 V C 1.711 177.996 176.094 0.318 0.000 1.055 381 V CA 1.976 64.495 62.300 0.364 0.000 1.065 381 V CB -1.161 30.834 31.823 0.287 0.000 0.681 381 V HN 0.691 nan 8.190 nan 0.000 0.462 382 T N -1.875 112.766 114.554 0.146 0.000 3.296 382 T HA 0.182 4.532 4.350 -0.001 0.000 0.285 382 T C 1.227 175.894 174.700 -0.054 0.000 1.014 382 T CA -0.327 61.770 62.100 -0.004 0.000 0.920 382 T CB -0.068 68.660 68.868 -0.232 0.000 1.143 382 T HN 0.612 nan 8.240 nan 0.000 0.522 383 R N 0.053 120.424 120.500 -0.216 0.000 2.276 383 R HA 0.186 4.525 4.340 -0.001 0.000 0.196 383 R C 1.465 177.634 176.300 -0.218 0.000 0.961 383 R CA 0.147 56.146 56.100 -0.168 0.000 1.024 383 R CB -0.597 29.646 30.300 -0.094 0.000 0.940 383 R HN 0.405 nan 8.270 nan 0.000 0.480 384 H N 0.829 119.955 119.070 0.094 0.000 2.363 384 H HA 0.042 4.598 4.556 -0.001 0.000 0.301 384 H C 0.673 176.040 175.328 0.066 0.000 1.074 384 H CA 0.979 57.077 56.048 0.084 0.000 1.354 384 H CB -0.099 29.707 29.762 0.073 0.000 1.397 384 H HN 0.142 nan 8.280 nan 0.000 0.516 385 S N 1.508 117.296 115.700 0.147 0.000 2.565 385 S HA 0.053 4.523 4.470 -0.001 0.000 0.276 385 S C 0.595 175.257 174.600 0.104 0.000 1.326 385 S CA -0.640 57.633 58.200 0.121 0.000 1.045 385 S CB 0.517 63.788 63.200 0.119 0.000 0.918 385 S HN 0.089 nan 8.310 nan 0.000 0.505 386 K N 3.503 124.005 120.400 0.169 0.000 2.758 386 K HA 0.283 4.603 4.320 -0.001 0.000 0.250 386 K C 1.051 177.683 176.600 0.054 0.000 1.268 386 K CA 0.440 56.809 56.287 0.137 0.000 1.228 386 K CB -0.280 32.353 32.500 0.222 0.000 1.715 386 K HN 1.002 nan 8.250 nan 0.000 0.334 387 G N 0.345 109.100 108.800 -0.075 0.000 2.184 387 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.206 387 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.206 387 G C 0.451 175.138 174.900 -0.355 0.000 0.995 387 G CA -0.497 44.442 45.100 -0.268 0.000 0.651 387 G HN 0.402 nan 8.290 nan 0.000 0.511 388 F N 0.941 120.846 119.950 -0.075 0.000 2.727 388 F HA 0.608 5.135 4.527 -0.000 0.000 0.302 388 F C 2.223 177.969 175.800 -0.091 0.000 1.097 388 F CA 0.989 58.931 58.000 -0.097 0.000 1.330 388 F CB 0.450 39.366 39.000 -0.141 0.000 1.084 388 F HN 0.340 nan 8.300 nan 0.000 0.578 389 A N -0.017 122.834 122.820 0.052 0.000 1.969 389 A HA 0.155 4.474 4.320 -0.001 0.000 0.205 389 A C 1.993 179.542 177.584 -0.058 0.000 1.364 389 A CA 0.225 52.264 52.037 0.004 0.000 0.756 389 A CB -0.430 18.572 19.000 0.004 0.000 0.988 389 A HN 0.080 nan 8.150 nan 0.000 0.490 390 I N 0.879 121.393 120.570 -0.095 0.000 2.335 390 I HA -0.144 4.026 4.170 -0.001 0.000 0.251 390 I C -0.795 175.269 176.117 -0.088 0.000 1.129 390 I CA 1.544 62.770 61.300 -0.123 0.000 1.402 390 I CB -1.923 36.005 38.000 -0.120 0.000 1.069 390 I HN 0.169 nan 8.210 nan 0.000 0.424 391 P HA -0.066 nan 4.420 nan 0.000 0.218 391 P C 1.984 179.259 177.300 -0.042 0.000 1.149 391 P CA 1.196 64.260 63.100 -0.061 0.000 0.817 391 P CB -0.066 31.592 31.700 -0.071 0.000 0.785 392 C N -1.463 117.814 119.300 -0.037 0.000 2.440 392 C HA -0.057 4.402 4.460 -0.001 0.000 0.278 392 C C 2.700 177.694 174.990 0.006 0.000 1.295 392 C CA 0.589 59.595 59.018 -0.019 0.000 1.738 392 C CB -1.489 26.240 27.740 -0.017 0.000 1.987 392 C HN 0.117 nan 8.230 nan 0.000 0.492 393 V N 1.669 121.582 119.914 -0.002 0.000 2.407 393 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 393 V C 2.738 178.845 176.094 0.021 0.000 1.055 393 V CA 2.169 64.485 62.300 0.026 0.000 1.049 393 V CB -1.334 30.444 31.823 -0.076 0.000 0.662 393 V HN 0.587 nan 8.190 nan 0.000 0.455 394 A N 0.218 123.033 122.820 -0.009 0.000 1.902 394 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 394 A C 2.443 180.033 177.584 0.009 0.000 1.181 394 A CA 2.089 54.125 52.037 -0.002 0.000 0.623 394 A CB -0.786 18.203 19.000 -0.018 0.000 0.818 394 A HN 0.569 nan 8.150 nan 0.000 0.443 395 A N -0.162 122.660 122.820 0.003 0.000 1.902 395 A HA 0.164 4.483 4.320 -0.001 0.000 0.217 395 A C 2.502 180.095 177.584 0.015 0.000 1.181 395 A CA 2.079 54.119 52.037 0.005 0.000 0.623 395 A CB -0.994 18.002 19.000 -0.007 0.000 0.818 395 A HN 1.047 nan 8.150 nan 0.000 0.443 396 A N -1.008 121.829 122.820 0.028 0.000 1.902 396 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 396 A C 2.158 179.770 177.584 0.046 0.000 1.181 396 A CA 1.956 54.017 52.037 0.041 0.000 0.623 396 A CB -0.455 18.586 19.000 0.068 0.000 0.818 396 A HN 0.411 nan 8.150 nan 0.000 0.443 397 M N -0.471 119.160 119.600 0.052 0.000 2.229 397 M HA -0.045 4.434 4.480 -0.001 0.000 0.264 397 M C 2.444 178.766 176.300 0.038 0.000 1.063 397 M CA 1.302 56.633 55.300 0.052 0.000 1.114 397 M CB -1.414 31.221 32.600 0.057 0.000 1.387 397 M HN 0.497 nan 8.290 nan 0.000 0.420 398 A N -0.040 122.798 122.820 0.030 0.000 1.972 398 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 398 A C 2.127 179.725 177.584 0.023 0.000 1.169 398 A CA 1.215 53.267 52.037 0.026 0.000 0.635 398 A CB -0.775 18.239 19.000 0.023 0.000 0.810 398 A HN 0.494 nan 8.150 nan 0.000 0.446 399 L N -0.199 121.036 121.223 0.021 0.000 2.591 399 L HA 0.064 4.404 4.340 -0.001 0.000 0.228 399 L C 0.615 177.496 176.870 0.018 0.000 1.133 399 L CA -0.141 54.709 54.840 0.015 0.000 0.880 399 L CB -0.068 41.997 42.059 0.009 0.000 1.033 399 L HN 0.361 nan 8.230 nan 0.000 0.450 400 D N 0.563 120.978 120.400 0.025 0.000 2.350 400 D HA 0.133 4.772 4.640 -0.001 0.000 0.249 400 D C 0.520 176.832 176.300 0.019 0.000 1.119 400 D CA 0.157 54.172 54.000 0.025 0.000 0.886 400 D CB 2.130 42.950 40.800 0.035 0.000 1.195 400 D HN 0.107 nan 8.370 nan 0.000 0.437 401 A N 2.406 125.235 122.820 0.015 0.000 2.308 401 A HA 0.407 4.727 4.320 -0.001 0.000 0.217 401 A C 1.161 178.750 177.584 0.009 0.000 1.216 401 A CA 0.566 52.610 52.037 0.011 0.000 0.864 401 A CB 0.335 19.340 19.000 0.008 0.000 0.902 401 A HN 0.752 nan 8.150 nan 0.000 0.499 402 G N -1.086 107.719 108.800 0.009 0.000 2.207 402 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.193 402 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.193 402 G C 0.595 175.495 174.900 0.000 0.000 1.050 402 G CA 0.665 45.767 45.100 0.003 0.000 0.780 402 G HN 0.888 nan 8.290 nan 0.000 0.504 403 T N -2.522 112.037 114.554 0.008 0.000 3.081 403 T HA 0.314 4.663 4.350 -0.001 0.000 0.250 403 T C 0.668 175.373 174.700 0.008 0.000 1.100 403 T CA 0.431 62.536 62.100 0.008 0.000 1.038 403 T CB 0.426 69.303 68.868 0.015 0.000 0.962 403 T HN 0.207 nan 8.240 nan 0.000 0.516 404 Q N 0.600 120.406 119.800 0.010 0.000 2.256 404 Q HA 0.469 4.809 4.340 -0.001 0.000 0.257 404 Q C 0.566 176.550 176.000 -0.027 0.000 0.936 404 Q CA -0.396 55.421 55.803 0.022 0.000 0.903 404 Q CB 1.965 30.735 28.738 0.054 0.000 1.263 404 Q HN 0.278 nan 8.270 nan 0.000 0.440 405 M N 1.954 121.520 119.600 -0.056 0.000 2.156 405 M HA 0.035 4.515 4.480 -0.001 0.000 0.264 405 M C -0.064 175.962 176.300 -0.456 0.000 1.067 405 M CA 1.635 56.780 55.300 -0.258 0.000 1.131 405 M CB 0.243 32.644 32.600 -0.332 0.000 1.368 405 M HN 0.456 nan 8.290 nan 0.000 0.416 406 F N 1.515 121.464 119.950 -0.002 0.000 2.606 406 F HA 0.306 4.833 4.527 -0.001 0.000 0.347 406 F C 0.866 176.667 175.800 0.001 0.000 1.207 406 F CA -0.633 57.364 58.000 -0.006 0.000 1.306 406 F CB -0.978 38.011 39.000 -0.019 0.000 1.657 406 F HN 0.106 nan 8.300 nan 0.000 0.606 407 S N 0.185 115.907 115.700 0.036 0.000 2.655 407 S HA 0.345 4.815 4.470 -0.001 0.000 0.265 407 S C -1.779 172.855 174.600 0.056 0.000 1.240 407 S CA -1.192 57.033 58.200 0.042 0.000 0.986 407 S CB 1.166 64.368 63.200 0.003 0.000 0.985 407 S HN 0.086 nan 8.310 nan 0.000 0.562 408 P HA 0.012 nan 4.420 nan 0.000 0.220 408 P C 0.833 178.166 177.300 0.055 0.000 1.148 408 P CA 1.019 64.157 63.100 0.064 0.000 0.803 408 P CB -0.041 31.693 31.700 0.057 0.000 0.782 409 E N -0.376 119.843 120.200 0.032 0.000 2.152 409 E HA -0.058 4.292 4.350 -0.001 0.000 0.192 409 E C 2.090 178.699 176.600 0.016 0.000 0.983 409 E CA 1.277 57.689 56.400 0.021 0.000 0.818 409 E CB -0.907 28.797 29.700 0.006 0.000 0.758 409 E HN 0.158 nan 8.360 nan 0.000 0.467 410 A N 0.213 123.037 122.820 0.007 0.000 1.930 410 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 410 A C 2.291 179.910 177.584 0.058 0.000 1.176 410 A CA 1.776 53.812 52.037 -0.001 0.000 0.632 410 A CB -0.541 18.410 19.000 -0.082 0.000 0.819 410 A HN 0.364 nan 8.150 nan 0.000 0.445 411 T N -5.133 109.478 114.554 0.096 0.000 3.014 411 T HA 0.199 4.549 4.350 -0.001 0.000 0.250 411 T C 0.952 175.744 174.700 0.154 0.000 1.060 411 T CA 0.978 63.158 62.100 0.133 0.000 1.040 411 T CB 0.250 69.196 68.868 0.131 0.000 0.971 411 T HN 0.146 nan 8.240 nan 0.000 0.497 412 S N 0.279 116.055 115.700 0.127 0.000 2.952 412 S HA 0.420 4.890 4.470 -0.001 0.000 0.251 412 S C 1.769 176.395 174.600 0.043 0.000 1.021 412 S CA -0.199 58.075 58.200 0.124 0.000 1.067 412 S CB 0.521 63.855 63.200 0.224 0.000 1.002 412 S HN 0.590 nan 8.310 nan 0.000 0.574 413 G N 1.956 110.780 108.800 0.041 0.000 2.422 413 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.218 413 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.218 413 G C 1.315 176.230 174.900 0.026 0.000 1.146 413 G CA 0.768 45.886 45.100 0.031 0.000 0.769 413 G HN 0.462 nan 8.290 nan 0.000 0.547 414 L N 0.679 121.911 121.223 0.016 0.000 2.056 414 L HA 0.153 4.493 4.340 -0.001 0.000 0.207 414 L C 2.631 179.527 176.870 0.044 0.000 1.078 414 L CA 1.260 56.112 54.840 0.021 0.000 0.749 414 L CB -0.349 41.715 42.059 0.009 0.000 0.901 414 L HN 0.243 nan 8.230 nan 0.000 0.433 415 I N -0.417 120.138 120.570 -0.024 0.000 2.286 415 I HA -0.310 3.860 4.170 -0.001 0.000 0.248 415 I C 2.569 178.752 176.117 0.111 0.000 1.115 415 I CA 1.432 62.717 61.300 -0.025 0.000 1.392 415 I CB -0.447 37.239 38.000 -0.522 0.000 1.065 415 I HN 0.349 nan 8.210 nan 0.000 0.418 416 K N 1.248 121.684 120.400 0.060 0.000 2.009 416 K HA -0.282 4.038 4.320 -0.001 0.000 0.210 416 K C 2.107 178.769 176.600 0.104 0.000 1.049 416 K CA 2.006 58.344 56.287 0.086 0.000 0.929 416 K CB -0.149 32.386 32.500 0.058 0.000 0.714 416 K HN 0.279 nan 8.250 nan 0.000 0.440 417 E N -0.123 120.125 120.200 0.080 0.000 2.077 417 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 417 E C 1.847 178.486 176.600 0.064 0.000 0.989 417 E CA 1.337 57.772 56.400 0.059 0.000 0.800 417 E CB 0.225 29.948 29.700 0.038 0.000 0.746 417 E HN 0.179 nan 8.360 nan 0.000 0.452 418 V N -0.181 119.791 119.914 0.098 0.000 2.374 418 V HA -0.126 3.993 4.120 -0.001 0.000 0.241 418 V C 1.828 177.943 176.094 0.034 0.000 1.034 418 V CA 1.296 63.618 62.300 0.037 0.000 1.037 418 V CB -0.454 31.371 31.823 0.003 0.000 0.682 418 V HN 0.244 nan 8.190 nan 0.000 0.463 419 F N 1.371 121.359 119.950 0.064 0.000 2.407 419 F HA -0.082 4.444 4.527 -0.001 0.000 0.299 419 F C 2.658 178.564 175.800 0.176 0.000 1.097 419 F CA 1.238 59.342 58.000 0.174 0.000 1.422 419 F CB -0.572 38.505 39.000 0.127 0.000 1.067 419 F HN 0.247 nan 8.300 nan 0.000 0.539 420 S N -0.763 115.084 115.700 0.244 0.000 2.515 420 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 420 S C 1.712 176.357 174.600 0.075 0.000 0.987 420 S CA 0.455 58.748 58.200 0.155 0.000 0.936 420 S CB -0.367 62.902 63.200 0.114 0.000 0.766 420 S HN 0.351 nan 8.310 nan 0.000 0.528 421 Q N 0.918 120.736 119.800 0.030 0.000 2.291 421 Q HA 0.117 4.457 4.340 -0.001 0.000 0.205 421 Q C 0.297 176.235 176.000 -0.103 0.000 0.970 421 Q CA 0.505 56.285 55.803 -0.038 0.000 0.876 421 Q CB -0.444 28.257 28.738 -0.061 0.000 0.935 421 Q HN 0.498 nan 8.270 nan 0.000 0.455 422 V N 3.108 122.925 119.914 -0.162 0.000 2.389 422 V HA 0.003 4.123 4.120 -0.001 0.000 0.264 422 V C 0.890 176.799 176.094 -0.309 0.000 1.049 422 V CA -0.224 61.847 62.300 -0.382 0.000 0.932 422 V CB 1.181 32.452 31.823 -0.921 0.000 1.011 422 V HN 0.096 nan 8.190 nan 0.000 0.475 423 D N 3.065 123.307 120.400 -0.264 0.000 2.133 423 D HA -0.172 4.467 4.640 -0.001 0.000 0.195 423 D C 1.807 177.993 176.300 -0.191 0.000 0.997 423 D CA 1.545 55.460 54.000 -0.142 0.000 0.840 423 D CB 0.298 41.040 40.800 -0.097 0.000 0.947 423 D HN 0.736 nan 8.370 nan 0.000 0.452 424 E N -0.589 119.313 120.200 -0.496 0.000 2.274 424 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 424 E C 1.721 178.359 176.600 0.062 0.000 0.996 424 E CA 0.299 56.462 56.400 -0.396 0.000 0.840 424 E CB -0.002 29.389 29.700 -0.515 0.000 0.772 424 E HN 0.243 nan 8.360 nan 0.000 0.491 425 F N 0.688 120.615 119.950 -0.038 0.000 2.270 425 F HA 0.074 4.600 4.527 -0.001 0.000 0.295 425 F C 2.332 178.166 175.800 0.056 0.000 1.087 425 F CA 0.636 58.653 58.000 0.029 0.000 1.365 425 F CB -0.585 38.461 39.000 0.076 0.000 1.056 425 F HN -0.080 nan 8.300 nan 0.000 0.506 426 R N 0.540 121.174 120.500 0.224 0.000 2.119 426 R HA -0.029 4.311 4.340 -0.001 0.000 0.222 426 R C -0.003 176.390 176.300 0.155 0.000 1.088 426 R CA 1.093 57.295 56.100 0.170 0.000 0.984 426 R CB 0.074 30.448 30.300 0.122 0.000 0.884 426 R HN 0.220 nan 8.270 nan 0.000 0.447 427 E N -0.145 120.173 120.200 0.195 0.000 4.129 427 E HA 0.136 4.486 4.350 -0.001 0.000 0.222 427 E C -2.166 174.592 176.600 0.263 0.000 1.179 427 E CA -1.402 55.114 56.400 0.194 0.000 1.334 427 E CB 1.706 31.515 29.700 0.182 0.000 1.202 427 E HN 0.281 nan 8.360 nan 0.000 0.428 428 P HA -0.166 nan 4.420 nan 0.000 0.221 428 P C 1.504 178.902 177.300 0.163 0.000 1.150 428 P CA 0.526 63.763 63.100 0.228 0.000 0.800 428 P CB 0.482 32.270 31.700 0.147 0.000 0.787 429 L N 0.965 122.242 121.223 0.091 0.000 2.042 429 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 429 L C 2.678 179.541 176.870 -0.010 0.000 1.076 429 L CA 2.014 56.876 54.840 0.036 0.000 0.749 429 L CB -1.340 40.734 42.059 0.025 0.000 0.893 429 L HN -0.157 nan 8.230 nan 0.000 0.432 430 K N -1.547 118.811 120.400 -0.070 0.000 2.020 430 K HA -0.271 4.048 4.320 -0.001 0.000 0.212 430 K C 2.146 178.571 176.600 -0.292 0.000 1.050 430 K CA 2.394 58.537 56.287 -0.241 0.000 0.929 430 K CB -0.473 31.783 32.500 -0.406 0.000 0.714 430 K HN 0.380 nan 8.250 nan 0.000 0.443 431 Y N 0.200 120.495 120.300 -0.008 0.000 2.263 431 Y HA -0.124 4.426 4.550 -0.000 0.000 0.292 431 Y C 2.244 178.136 175.900 -0.014 0.000 1.130 431 Y CA 0.780 58.872 58.100 -0.013 0.000 1.179 431 Y CB -0.207 38.246 38.460 -0.010 0.000 0.998 431 Y HN -0.121 nan 8.280 nan 0.000 0.532 432 V N -1.198 118.792 119.914 0.126 0.000 2.548 432 V HA -0.210 3.910 4.120 -0.001 0.000 0.249 432 V C 2.178 178.281 176.094 0.016 0.000 1.055 432 V CA 1.219 63.557 62.300 0.063 0.000 1.065 432 V CB -0.711 31.140 31.823 0.046 0.000 0.681 432 V HN 0.220 nan 8.190 nan 0.000 0.462 433 V N 0.152 120.061 119.914 -0.009 0.000 2.287 433 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 433 V C 2.422 178.491 176.094 -0.043 0.000 1.053 433 V CA 2.249 64.527 62.300 -0.037 0.000 1.027 433 V CB -0.679 31.108 31.823 -0.059 0.000 0.646 433 V HN 0.612 nan 8.190 nan 0.000 0.447 434 E N 0.300 120.469 120.200 -0.052 0.000 2.085 434 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 434 E C 2.315 178.907 176.600 -0.013 0.000 0.994 434 E CA 1.390 57.762 56.400 -0.046 0.000 0.801 434 E CB -0.378 29.282 29.700 -0.065 0.000 0.743 434 E HN 0.605 nan 8.360 nan 0.000 0.453 435 A N 1.412 124.239 122.820 0.013 0.000 1.933 435 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 435 A C 2.382 179.966 177.584 0.001 0.000 1.175 435 A CA 1.610 53.656 52.037 0.015 0.000 0.628 435 A CB -0.582 18.437 19.000 0.031 0.000 0.814 435 A HN 0.294 nan 8.150 nan 0.000 0.444 436 A N -0.103 122.715 122.820 -0.005 0.000 1.902 436 A HA 0.166 4.485 4.320 -0.001 0.000 0.217 436 A C 2.494 180.070 177.584 -0.012 0.000 1.181 436 A CA 2.030 54.062 52.037 -0.008 0.000 0.623 436 A CB -0.967 18.026 19.000 -0.012 0.000 0.818 436 A HN 1.026 nan 8.150 nan 0.000 0.443 437 A N -0.086 122.721 122.820 -0.021 0.000 1.902 437 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 437 A C 1.895 179.468 177.584 -0.018 0.000 1.181 437 A CA 1.631 53.652 52.037 -0.026 0.000 0.623 437 A CB -0.556 18.420 19.000 -0.040 0.000 0.818 437 A HN 0.638 nan 8.150 nan 0.000 0.443 438 E N -0.213 119.979 120.200 -0.013 0.000 2.085 438 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 438 E C 1.689 178.286 176.600 -0.005 0.000 0.994 438 E CA 1.561 57.956 56.400 -0.008 0.000 0.801 438 E CB -0.367 29.331 29.700 -0.003 0.000 0.743 438 E HN 0.921 nan 8.360 nan 0.000 0.453 439 I N -0.891 119.677 120.570 -0.004 0.000 3.875 439 I HA 0.092 4.261 4.170 -0.001 0.000 0.329 439 I C 1.993 178.111 176.117 0.001 0.000 1.295 439 I CA -0.100 61.199 61.300 -0.001 0.000 1.129 439 I CB -0.026 37.973 38.000 -0.001 0.000 1.008 439 I HN -0.101 nan 8.210 nan 0.000 0.413 440 K N 2.183 122.583 120.400 -0.000 0.000 2.173 440 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 440 K C 0.907 177.511 176.600 0.007 0.000 1.046 440 K CA 2.508 58.798 56.287 0.004 0.000 0.929 440 K CB -0.595 31.905 32.500 -0.001 0.000 0.720 440 K HN 0.499 nan 8.250 nan 0.000 0.453 441 N N 0.441 119.143 118.700 0.003 0.000 2.398 441 N HA 0.000 4.740 4.740 -0.001 0.000 0.188 441 N C 0.390 175.902 175.510 0.004 0.000 1.122 441 N CA 0.339 53.391 53.050 0.004 0.000 0.866 441 N CB 0.494 38.981 38.487 0.001 0.000 0.970 441 N HN 0.411 nan 8.380 nan 0.000 0.462 442 E N 0.084 120.286 120.200 0.003 0.000 2.474 442 E HA 0.062 4.412 4.350 -0.001 0.000 0.194 442 E C 0.315 176.917 176.600 0.003 0.000 1.041 442 E CA 0.095 56.496 56.400 0.002 0.000 0.874 442 E CB 0.646 30.346 29.700 0.000 0.000 0.914 442 E HN 0.251 nan 8.360 nan 0.000 0.498 443 I N 0.000 120.575 120.570 0.008 0.000 2.984 443 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 443 I CA 0.000 61.307 61.300 0.011 0.000 1.566 443 I CB 0.000 38.015 38.000 0.025 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494