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 3m1v_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 0.000 177.510 177.584 -0.124 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 K N -0.074 120.156 120.400 -0.283 0.000 2.243 3 K HA 0.169 4.489 4.320 -0.001 0.000 0.201 3 K C -0.684 175.567 176.600 -0.581 0.000 1.051 3 K CA 1.227 57.198 56.287 -0.526 0.000 0.970 3 K CB -0.010 31.945 32.500 -0.909 0.000 0.755 3 K HN 0.539 nan 8.250 nan 0.000 0.465 4 F N 0.349 120.335 119.950 0.059 0.000 2.546 4 F HA 0.246 4.773 4.527 -0.001 0.000 0.320 4 F C 0.994 176.830 175.800 0.060 0.000 1.076 4 F CA -1.125 56.914 58.000 0.065 0.000 0.928 4 F CB 1.367 40.417 39.000 0.084 0.000 1.189 4 F HN -0.261 nan 8.300 nan 0.000 0.465 5 E N 0.299 120.647 120.200 0.247 0.000 2.478 5 E HA 0.016 4.366 4.350 -0.001 0.000 0.194 5 E C -0.508 176.182 176.600 0.151 0.000 1.045 5 E CA 0.328 56.819 56.400 0.153 0.000 0.868 5 E CB -0.333 29.435 29.700 0.114 0.000 0.885 5 E HN 0.710 nan 8.360 nan 0.000 0.505 6 D N 1.173 121.684 120.400 0.186 0.000 2.372 6 D HA 0.123 4.763 4.640 -0.001 0.000 0.243 6 D C -0.032 176.354 176.300 0.143 0.000 1.121 6 D CA 0.548 54.644 54.000 0.160 0.000 0.898 6 D CB 0.872 41.773 40.800 0.168 0.000 1.202 6 D HN -0.221 nan 8.370 nan 0.000 0.428 7 K N 0.503 120.980 120.400 0.129 0.000 2.318 7 K HA 0.699 5.019 4.320 -0.001 0.000 0.249 7 K C -1.089 175.575 176.600 0.106 0.000 0.942 7 K CA -1.100 55.247 56.287 0.101 0.000 0.808 7 K CB 2.236 34.783 32.500 0.078 0.000 1.189 7 K HN 0.301 nan 8.250 nan 0.000 0.428 8 V N -1.948 118.003 119.914 0.061 0.000 2.962 8 V HA 0.513 4.633 4.120 -0.001 0.000 0.313 8 V C -1.142 174.962 176.094 0.016 0.000 1.099 8 V CA -1.083 61.234 62.300 0.028 0.000 0.971 8 V CB 2.074 33.842 31.823 -0.091 0.000 1.028 8 V HN 0.574 nan 8.190 nan 0.000 0.430 9 D N 2.769 123.198 120.400 0.048 0.000 2.198 9 D HA 0.636 5.275 4.640 -0.001 0.000 0.245 9 D C -0.463 175.882 176.300 0.075 0.000 1.079 9 D CA 0.093 54.121 54.000 0.047 0.000 0.854 9 D CB 1.944 42.831 40.800 0.145 0.000 1.148 9 D HN 0.572 nan 8.370 nan 0.000 0.456 10 L N 2.451 123.631 121.223 -0.071 0.000 2.317 10 L HA 0.428 4.767 4.340 -0.001 0.000 0.281 10 L C -0.649 176.103 176.870 -0.196 0.000 1.024 10 L CA -0.862 53.956 54.840 -0.037 0.000 0.810 10 L CB 0.685 42.705 42.059 -0.064 0.000 1.240 10 L HN 0.268 nan 8.230 nan 0.000 0.427 11 Y N -0.216 120.016 120.300 -0.112 0.000 2.621 11 Y HA 0.367 4.917 4.550 -0.001 0.000 0.334 11 Y C 0.065 175.888 175.900 -0.127 0.000 1.074 11 Y CA -1.275 56.743 58.100 -0.137 0.000 1.149 11 Y CB 1.237 39.586 38.460 -0.185 0.000 1.302 11 Y HN 0.621 nan 8.280 nan 0.000 0.501 12 D N -1.431 118.968 120.400 -0.001 0.000 2.466 12 D HA 0.117 4.756 4.640 -0.001 0.000 0.262 12 D C 0.198 176.487 176.300 -0.018 0.000 1.177 12 D CA -0.567 53.415 54.000 -0.031 0.000 1.035 12 D CB 0.381 41.144 40.800 -0.060 0.000 1.105 12 D HN 0.559 nan 8.370 nan 0.000 0.551 13 D N -1.487 118.918 120.400 0.007 0.000 2.352 13 D HA -0.082 4.558 4.640 -0.001 0.000 0.232 13 D C 0.713 177.083 176.300 0.116 0.000 1.055 13 D CA 0.154 54.195 54.000 0.069 0.000 0.891 13 D CB -0.038 40.803 40.800 0.069 0.000 0.897 13 D HN 0.162 nan 8.370 nan 0.000 0.529 14 R N -0.522 119.989 120.500 0.018 0.000 2.437 14 R HA 0.335 4.675 4.340 -0.001 0.000 0.257 14 R C 1.326 177.439 176.300 -0.311 0.000 0.927 14 R CA 0.414 56.534 56.100 0.033 0.000 1.078 14 R CB 0.304 30.617 30.300 0.021 0.000 1.161 14 R HN 0.297 nan 8.270 nan 0.000 0.529 15 G N 1.649 110.032 108.800 -0.694 0.000 2.141 15 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.242 15 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.242 15 G C -0.176 174.494 174.900 -0.384 0.000 0.982 15 G CA -0.255 44.048 45.100 -1.328 0.000 0.662 15 G HN 0.246 nan 8.290 nan 0.000 0.527 16 N N -0.028 118.584 118.700 -0.147 0.000 2.473 16 N HA 0.513 5.252 4.740 -0.001 0.000 0.291 16 N C 0.198 175.659 175.510 -0.081 0.000 1.083 16 N CA -0.637 52.389 53.050 -0.040 0.000 0.951 16 N CB 1.784 40.223 38.487 -0.081 0.000 1.164 16 N HN 0.266 nan 8.380 nan 0.000 0.480 17 L N 2.036 123.096 121.223 -0.272 0.000 2.490 17 L HA 0.016 4.355 4.340 -0.001 0.000 0.274 17 L C 0.657 177.275 176.870 -0.421 0.000 1.201 17 L CA 0.521 54.904 54.840 -0.762 0.000 0.869 17 L CB 0.648 42.319 42.059 -0.645 0.000 1.123 17 L HN 0.400 nan 8.230 nan 0.000 0.484 18 V N 2.122 121.783 119.914 -0.422 0.000 2.911 18 V HA 0.335 4.455 4.120 -0.001 0.000 0.237 18 V C -0.124 175.845 176.094 -0.208 0.000 1.156 18 V CA 0.319 62.476 62.300 -0.240 0.000 1.180 18 V CB 0.249 31.964 31.823 -0.180 0.000 0.932 18 V HN 0.823 nan 8.190 nan 0.000 0.483 19 E N 0.616 120.678 120.200 -0.230 0.000 2.307 19 E HA 0.357 4.707 4.350 -0.001 0.000 0.280 19 E C -0.811 175.699 176.600 -0.150 0.000 0.900 19 E CA -0.439 55.869 56.400 -0.153 0.000 0.790 19 E CB 1.541 31.178 29.700 -0.105 0.000 1.261 19 E HN 0.616 nan 8.360 nan 0.000 0.405 20 E N 3.612 123.745 120.200 -0.112 0.000 2.250 20 E HA 0.353 4.702 4.350 -0.001 0.000 0.269 20 E C -0.564 176.015 176.600 -0.034 0.000 1.018 20 E CA -0.688 55.665 56.400 -0.079 0.000 0.873 20 E CB 0.947 30.608 29.700 -0.064 0.000 1.134 20 E HN 0.318 nan 8.360 nan 0.000 0.403 21 Q N -0.471 119.326 119.800 -0.005 0.000 2.452 21 Q HA -0.126 4.214 4.340 -0.001 0.000 0.318 21 Q C -0.994 175.014 176.000 0.013 0.000 1.386 21 Q CA 0.611 56.423 55.803 0.015 0.000 0.872 21 Q CB -1.854 26.893 28.738 0.016 0.000 1.151 21 Q HN 0.481 nan 8.270 nan 0.000 0.417 22 V N 1.396 121.316 119.914 0.009 0.000 2.407 22 V HA 0.270 4.389 4.120 -0.001 0.000 0.278 22 V C -1.735 174.379 176.094 0.033 0.000 1.037 22 V CA -1.452 60.853 62.300 0.009 0.000 0.900 22 V CB 1.399 33.217 31.823 -0.008 0.000 0.983 22 V HN 0.124 nan 8.190 nan 0.000 0.459 23 P HA 0.019 nan 4.420 nan 0.000 0.266 23 P C 0.708 178.057 177.300 0.082 0.000 1.195 23 P CA -0.151 62.992 63.100 0.070 0.000 0.768 23 P CB 0.649 32.388 31.700 0.065 0.000 0.838 24 L N 4.313 125.609 121.223 0.121 0.000 2.043 24 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 24 L C 1.770 178.723 176.870 0.137 0.000 1.075 24 L CA 2.025 56.942 54.840 0.129 0.000 0.752 24 L CB -1.115 41.048 42.059 0.174 0.000 0.891 24 L HN 0.389 nan 8.230 nan 0.000 0.432 25 E N -0.619 119.687 120.200 0.176 0.000 2.333 25 E HA -0.138 4.212 4.350 -0.001 0.000 0.198 25 E C 2.014 178.658 176.600 0.073 0.000 1.007 25 E CA 0.692 57.185 56.400 0.155 0.000 0.845 25 E CB -0.252 29.546 29.700 0.164 0.000 0.766 25 E HN 0.668 nan 8.360 nan 0.000 0.507 26 A N 0.487 123.339 122.820 0.055 0.000 2.168 26 A HA -0.046 4.274 4.320 -0.001 0.000 0.215 26 A C 1.830 179.420 177.584 0.010 0.000 1.152 26 A CA 0.633 52.684 52.037 0.023 0.000 0.716 26 A CB -0.131 18.880 19.000 0.018 0.000 0.794 26 A HN 0.169 nan 8.150 nan 0.000 0.465 27 L N -0.602 120.632 121.223 0.019 0.000 2.607 27 L HA 0.121 4.460 4.340 -0.001 0.000 0.228 27 L C 1.184 178.044 176.870 -0.018 0.000 1.123 27 L CA -0.139 54.702 54.840 0.001 0.000 0.890 27 L CB 0.130 42.192 42.059 0.006 0.000 1.103 27 L HN 0.314 nan 8.230 nan 0.000 0.468 28 S N 0.571 116.259 115.700 -0.020 0.000 2.549 28 S HA 0.111 4.580 4.470 -0.001 0.000 0.283 28 S C -1.395 173.068 174.600 -0.229 0.000 1.320 28 S CA -1.087 57.043 58.200 -0.117 0.000 1.058 28 S CB 1.014 64.164 63.200 -0.083 0.000 0.882 28 S HN -0.058 nan 8.310 nan 0.000 0.498 29 P HA -0.062 nan 4.420 nan 0.000 0.219 29 P C 0.891 177.996 177.300 -0.325 0.000 1.146 29 P CA 1.093 63.983 63.100 -0.349 0.000 0.808 29 P CB 0.021 31.450 31.700 -0.453 0.000 0.779 30 L N -1.871 119.103 121.223 -0.416 0.000 2.478 30 L HA -0.002 4.338 4.340 -0.001 0.000 0.223 30 L C 2.066 178.867 176.870 -0.114 0.000 1.140 30 L CA 0.839 55.545 54.840 -0.224 0.000 0.842 30 L CB -0.295 41.660 42.059 -0.173 0.000 0.953 30 L HN -0.033 nan 8.230 nan 0.000 0.452 31 R N -1.642 118.794 120.500 -0.106 0.000 2.470 31 R HA 0.160 4.499 4.340 -0.001 0.000 0.210 31 R C 0.588 176.863 176.300 -0.042 0.000 0.873 31 R CA -0.036 56.033 56.100 -0.051 0.000 1.015 31 R CB -0.325 29.959 30.300 -0.027 0.000 1.348 31 R HN 0.121 nan 8.270 nan 0.000 0.650 32 N N 4.316 122.984 118.700 -0.053 0.000 2.420 32 N HA 0.048 4.788 4.740 -0.001 0.000 0.262 32 N C -1.752 173.743 175.510 -0.025 0.000 1.144 32 N CA -1.226 51.806 53.050 -0.031 0.000 0.952 32 N CB 1.776 40.244 38.487 -0.032 0.000 1.081 32 N HN -0.093 nan 8.380 nan 0.000 0.480 33 P HA -0.039 nan 4.420 nan 0.000 0.223 33 P C 0.805 178.105 177.300 -0.001 0.000 1.151 33 P CA 0.680 63.775 63.100 -0.008 0.000 0.787 33 P CB 0.240 31.938 31.700 -0.003 0.000 0.788 34 A N 0.180 123.009 122.820 0.016 0.000 1.929 34 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 34 A C 2.299 179.896 177.584 0.023 0.000 1.176 34 A CA 0.962 53.020 52.037 0.034 0.000 0.628 34 A CB -1.408 17.644 19.000 0.088 0.000 0.816 34 A HN 0.087 nan 8.150 nan 0.000 0.444 35 I N -0.474 120.099 120.570 0.004 0.000 2.226 35 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 35 I C 2.527 178.631 176.117 -0.022 0.000 1.100 35 I CA 1.880 63.172 61.300 -0.014 0.000 1.374 35 I CB -0.290 37.682 38.000 -0.046 0.000 1.057 35 I HN 0.372 nan 8.210 nan 0.000 0.413 36 K N 0.888 121.271 120.400 -0.029 0.000 2.032 36 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 36 K C 2.314 178.905 176.600 -0.016 0.000 1.048 36 K CA 1.891 58.161 56.287 -0.028 0.000 0.927 36 K CB -0.045 32.440 32.500 -0.027 0.000 0.712 36 K HN 0.101 nan 8.250 nan 0.000 0.441 37 S N 0.724 116.418 115.700 -0.010 0.000 2.359 37 S HA -0.151 4.318 4.470 -0.001 0.000 0.224 37 S C 1.863 176.484 174.600 0.036 0.000 1.035 37 S CA 1.603 59.796 58.200 -0.011 0.000 1.018 37 S CB -0.263 62.915 63.200 -0.036 0.000 0.876 37 S HN 0.273 nan 8.310 nan 0.000 0.448 38 I N 0.671 121.281 120.570 0.066 0.000 2.179 38 I HA -0.148 4.022 4.170 -0.001 0.000 0.242 38 I C 2.179 178.346 176.117 0.083 0.000 1.088 38 I CA 0.916 62.320 61.300 0.173 0.000 1.357 38 I CB -0.362 37.711 38.000 0.121 0.000 1.051 38 I HN 0.144 nan 8.210 nan 0.000 0.409 39 V N 0.229 120.141 119.914 -0.002 0.000 2.307 39 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 39 V C 2.388 178.439 176.094 -0.072 0.000 1.045 39 V CA 1.766 64.030 62.300 -0.061 0.000 1.024 39 V CB -0.689 31.096 31.823 -0.063 0.000 0.651 39 V HN 0.460 nan 8.190 nan 0.000 0.449 40 Q N -0.022 119.745 119.800 -0.055 0.000 2.170 40 Q HA -0.138 4.202 4.340 -0.001 0.000 0.203 40 Q C 2.356 178.292 176.000 -0.107 0.000 0.976 40 Q CA 1.577 57.316 55.803 -0.108 0.000 0.858 40 Q CB -0.507 28.186 28.738 -0.075 0.000 0.907 40 Q HN 0.731 nan 8.270 nan 0.000 0.433 41 G N 1.335 110.163 108.800 0.045 0.000 2.421 41 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 41 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 41 G C 1.416 176.462 174.900 0.244 0.000 1.171 41 G CA 0.449 45.687 45.100 0.230 0.000 0.775 41 G HN 0.163 nan 8.290 nan 0.000 0.543 42 I N 1.003 121.576 120.570 0.006 0.000 2.208 42 I HA -0.137 4.033 4.170 -0.001 0.000 0.245 42 I C 2.633 178.689 176.117 -0.101 0.000 1.097 42 I CA 1.367 62.560 61.300 -0.178 0.000 1.363 42 I CB -0.805 37.022 38.000 -0.288 0.000 1.051 42 I HN 0.231 nan 8.210 nan 0.000 0.413 43 K N 0.488 120.780 120.400 -0.180 0.000 2.097 43 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 43 K C 1.892 178.319 176.600 -0.289 0.000 1.049 43 K CA 1.261 57.406 56.287 -0.237 0.000 0.933 43 K CB -0.107 32.173 32.500 -0.366 0.000 0.717 43 K HN 0.431 nan 8.250 nan 0.000 0.442 44 R N 0.061 120.346 120.500 -0.360 0.000 2.362 44 R HA 0.119 4.458 4.340 -0.001 0.000 0.227 44 R C -0.353 175.963 176.300 0.027 0.000 0.905 44 R CA 0.060 55.989 56.100 -0.285 0.000 1.067 44 R CB 0.346 30.408 30.300 -0.396 0.000 1.078 44 R HN -0.195 nan 8.270 nan 0.000 0.516 45 T N 1.624 116.211 114.554 0.055 0.000 2.806 45 T HA 0.426 4.776 4.350 -0.001 0.000 0.290 45 T C -0.645 174.106 174.700 0.086 0.000 0.966 45 T CA -0.333 61.760 62.100 -0.012 0.000 1.060 45 T CB 2.019 70.796 68.868 -0.153 0.000 0.927 45 T HN -0.054 nan 8.240 nan 0.000 0.485 46 V N 1.993 121.907 119.914 0.000 0.000 2.789 46 V HA 0.773 4.892 4.120 -0.001 0.000 0.311 46 V C -0.107 175.982 176.094 -0.008 0.000 1.073 46 V CA -1.258 61.093 62.300 0.084 0.000 0.921 46 V CB 1.928 33.795 31.823 0.072 0.000 1.009 46 V HN 1.041 nan 8.190 nan 0.000 0.426 47 A N 3.747 126.624 122.820 0.095 0.000 2.276 47 A HA 0.796 5.115 4.320 -0.001 0.000 0.316 47 A C -0.626 176.923 177.584 -0.060 0.000 1.229 47 A CA -0.450 51.602 52.037 0.025 0.000 0.851 47 A CB 0.983 20.072 19.000 0.148 0.000 1.165 47 A HN 0.710 nan 8.150 nan 0.000 0.513 48 V N 3.378 123.194 119.914 -0.162 0.000 2.398 48 V HA 0.264 4.384 4.120 -0.001 0.000 0.286 48 V C -0.032 175.948 176.094 -0.190 0.000 1.026 48 V CA -0.774 61.363 62.300 -0.273 0.000 0.868 48 V CB 1.526 32.966 31.823 -0.639 0.000 0.982 48 V HN 0.878 nan 8.190 nan 0.000 0.443 49 N N 4.539 123.159 118.700 -0.133 0.000 2.678 49 N HA 0.332 5.071 4.740 -0.001 0.000 0.231 49 N C 0.717 176.186 175.510 -0.069 0.000 1.038 49 N CA -0.188 52.816 53.050 -0.076 0.000 0.932 49 N CB 0.783 39.247 38.487 -0.038 0.000 1.176 49 N HN 0.654 nan 8.380 nan 0.000 0.511 50 L N 1.209 122.392 121.223 -0.066 0.000 2.093 50 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 50 L C 2.159 179.032 176.870 0.006 0.000 1.085 50 L CA 0.949 55.777 54.840 -0.020 0.000 0.755 50 L CB -0.165 41.905 42.059 0.018 0.000 0.904 50 L HN 0.586 nan 8.230 nan 0.000 0.435 51 E N 0.511 120.713 120.200 0.002 0.000 2.070 51 E HA -0.231 4.118 4.350 -0.001 0.000 0.197 51 E C 2.140 178.740 176.600 0.001 0.000 1.004 51 E CA 1.460 57.863 56.400 0.005 0.000 0.805 51 E CB -0.172 29.530 29.700 0.004 0.000 0.744 51 E HN 0.476 nan 8.360 nan 0.000 0.451 52 G N 1.076 109.874 108.800 -0.004 0.000 2.418 52 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 52 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 52 G C 1.605 176.505 174.900 0.000 0.000 1.158 52 G CA 0.907 46.006 45.100 -0.002 0.000 0.771 52 G HN 0.257 nan 8.290 nan 0.000 0.545 53 I N 0.429 120.998 120.570 -0.001 0.000 2.127 53 I HA -0.186 3.984 4.170 -0.001 0.000 0.241 53 I C 2.674 178.796 176.117 0.008 0.000 1.075 53 I CA 1.675 62.981 61.300 0.009 0.000 1.334 53 I CB -0.247 37.765 38.000 0.019 0.000 1.040 53 I HN 0.289 nan 8.210 nan 0.000 0.405 54 E N 1.035 121.238 120.200 0.006 0.000 2.085 54 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 54 E C 1.912 178.501 176.600 -0.018 0.000 0.994 54 E CA 1.418 57.810 56.400 -0.013 0.000 0.801 54 E CB 0.066 29.761 29.700 -0.008 0.000 0.743 54 E HN 0.434 nan 8.360 nan 0.000 0.453 55 N N 0.354 119.049 118.700 -0.009 0.000 2.188 55 N HA -0.103 4.637 4.740 -0.001 0.000 0.184 55 N C 1.619 177.126 175.510 -0.005 0.000 1.018 55 N CA 1.213 54.258 53.050 -0.008 0.000 0.858 55 N CB -0.414 38.071 38.487 -0.003 0.000 0.989 55 N HN 0.233 nan 8.380 nan 0.000 0.426 56 A N 1.299 124.119 122.820 0.000 0.000 1.902 56 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 56 A C 2.381 179.965 177.584 0.001 0.000 1.181 56 A CA 0.925 52.965 52.037 0.005 0.000 0.623 56 A CB -0.753 18.253 19.000 0.012 0.000 0.818 56 A HN 0.198 nan 8.150 nan 0.000 0.443 57 L N -0.099 121.121 121.223 -0.005 0.000 2.017 57 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 57 L C 2.682 179.540 176.870 -0.020 0.000 1.073 57 L CA 2.081 56.913 54.840 -0.013 0.000 0.745 57 L CB -0.480 41.564 42.059 -0.025 0.000 0.894 57 L HN 0.633 nan 8.230 nan 0.000 0.432 58 K N -0.128 120.256 120.400 -0.028 0.000 2.211 58 K HA -0.127 4.193 4.320 -0.001 0.000 0.203 58 K C 1.648 178.237 176.600 -0.017 0.000 1.050 58 K CA 1.763 58.032 56.287 -0.030 0.000 0.945 58 K CB -0.406 32.073 32.500 -0.036 0.000 0.732 58 K HN 0.362 nan 8.250 nan 0.000 0.451 59 T N -3.370 111.178 114.554 -0.010 0.000 3.060 59 T HA 0.403 4.753 4.350 -0.001 0.000 0.249 59 T C 1.052 175.752 174.700 -0.001 0.000 1.079 59 T CA 0.074 62.172 62.100 -0.005 0.000 1.013 59 T CB 0.216 69.083 68.868 -0.002 0.000 0.975 59 T HN 0.407 nan 8.240 nan 0.000 0.518 60 A N 1.118 123.938 122.820 0.000 0.000 2.832 60 A HA -0.200 4.119 4.320 -0.001 0.000 0.280 60 A C 0.382 177.972 177.584 0.009 0.000 1.464 60 A CA 1.064 53.105 52.037 0.005 0.000 0.804 60 A CB -2.508 16.495 19.000 0.006 0.000 1.020 60 A HN 0.663 nan 8.150 nan 0.000 0.563 61 K N 0.252 120.658 120.400 0.009 0.000 2.231 61 K HA 0.450 4.770 4.320 -0.001 0.000 0.255 61 K C -0.006 176.605 176.600 0.018 0.000 1.108 61 K CA 0.359 56.654 56.287 0.013 0.000 0.997 61 K CB 0.787 33.293 32.500 0.011 0.000 1.549 61 K HN 0.817 nan 8.250 nan 0.000 0.419 62 V N -2.154 117.773 119.914 0.021 0.000 3.040 62 V HA 0.861 4.981 4.120 -0.001 0.000 0.312 62 V C 0.637 176.750 176.094 0.032 0.000 1.115 62 V CA -0.366 61.951 62.300 0.028 0.000 0.998 62 V CB 1.556 33.397 31.823 0.029 0.000 1.042 62 V HN 0.742 nan 8.190 nan 0.000 0.433 63 G N -0.032 108.793 108.800 0.041 0.000 2.159 63 G HA2 0.422 4.381 3.960 -0.001 0.000 0.227 63 G HA3 0.422 4.381 3.960 -0.001 0.000 0.227 63 G C 1.261 176.187 174.900 0.042 0.000 0.986 63 G CA 0.278 45.405 45.100 0.045 0.000 0.651 63 G HN 3.086 nan 8.290 nan 0.000 0.523 64 G N -1.438 107.386 108.800 0.039 0.000 2.354 64 G HA2 0.429 4.389 3.960 -0.001 0.000 0.582 64 G HA3 0.429 4.389 3.960 -0.001 0.000 0.582 64 G C -2.849 172.068 174.900 0.028 0.000 1.316 64 G CA -0.077 45.044 45.100 0.035 0.000 0.995 64 G HN 0.688 nan 8.290 nan 0.000 0.573 65 P HA 0.384 nan 4.420 nan 0.000 0.262 65 P C 0.858 178.170 177.300 0.019 0.000 1.182 65 P CA 2.085 65.198 63.100 0.023 0.000 0.761 65 P CB 0.986 32.700 31.700 0.022 0.000 0.795 66 A N 1.325 124.156 122.820 0.018 0.000 3.153 66 A HA -0.246 4.074 4.320 -0.001 0.000 0.265 66 A C 0.694 178.286 177.584 0.014 0.000 1.212 66 A CA 1.029 53.075 52.037 0.015 0.000 1.018 66 A CB -2.443 16.565 19.000 0.013 0.000 1.130 66 A HN 0.569 nan 8.150 nan 0.000 0.873 67 C N -0.002 119.308 119.300 0.016 0.000 2.539 67 C HA 0.703 5.162 4.460 -0.001 0.000 0.392 67 C C 0.556 175.555 174.990 0.014 0.000 1.269 67 C CA 0.272 59.300 59.018 0.015 0.000 2.250 67 C CB 0.981 28.732 27.740 0.019 0.000 2.584 67 C HN 0.714 nan 8.230 nan 0.000 0.589 68 K N 2.006 122.414 120.400 0.013 0.000 2.578 68 K HA 0.553 4.873 4.320 -0.001 0.000 0.269 68 K C -1.903 174.704 176.600 0.011 0.000 0.941 68 K CA -0.506 55.788 56.287 0.011 0.000 0.847 68 K CB 1.108 33.613 32.500 0.009 0.000 1.397 68 K HN 0.703 nan 8.250 nan 0.000 0.422 69 I N 4.796 125.372 120.570 0.011 0.000 2.371 69 I HA 0.269 4.438 4.170 -0.001 0.000 0.282 69 I C 0.122 176.244 176.117 0.008 0.000 1.031 69 I CA -0.697 60.609 61.300 0.010 0.000 1.180 69 I CB 1.320 39.328 38.000 0.013 0.000 1.336 69 I HN 0.508 nan 8.210 nan 0.000 0.467 70 M N 4.496 124.100 119.600 0.006 0.000 2.251 70 M HA 0.134 4.614 4.480 -0.001 0.000 0.343 70 M C 1.382 177.685 176.300 0.004 0.000 1.245 70 M CA 1.107 56.410 55.300 0.004 0.000 1.061 70 M CB 0.299 32.901 32.600 0.003 0.000 1.723 70 M HN 0.956 nan 8.290 nan 0.000 0.449 71 G N 1.912 110.713 108.800 0.003 0.000 2.176 71 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.253 71 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.253 71 G C 0.837 175.740 174.900 0.006 0.000 0.979 71 G CA -0.265 44.837 45.100 0.002 0.000 0.641 71 G HN 0.640 nan 8.290 nan 0.000 0.530 72 R N 0.591 121.096 120.500 0.008 0.000 2.362 72 R HA 0.224 4.564 4.340 -0.001 0.000 0.227 72 R C 0.509 176.814 176.300 0.008 0.000 0.905 72 R CA 0.103 56.210 56.100 0.012 0.000 1.067 72 R CB 0.148 30.457 30.300 0.016 0.000 1.078 72 R HN 0.570 nan 8.270 nan 0.000 0.516 73 E N 0.922 121.123 120.200 0.001 0.000 2.442 73 E HA 0.091 4.440 4.350 -0.001 0.000 0.262 73 E C -0.408 176.185 176.600 -0.011 0.000 1.004 73 E CA 0.669 57.066 56.400 -0.006 0.000 0.928 73 E CB 0.480 30.175 29.700 -0.009 0.000 0.937 73 E HN 0.016 nan 8.360 nan 0.000 0.446 74 L N 2.312 123.521 121.223 -0.023 0.000 2.438 74 L HA 0.330 4.669 4.340 -0.001 0.000 0.270 74 L C -0.958 175.869 176.870 -0.071 0.000 0.972 74 L CA -0.891 53.925 54.840 -0.040 0.000 0.831 74 L CB 1.999 44.037 42.059 -0.036 0.000 1.273 74 L HN 0.417 nan 8.230 nan 0.000 0.405 75 D N 4.552 124.898 120.400 -0.090 0.000 2.454 75 D HA 0.508 5.147 4.640 -0.001 0.000 0.225 75 D C -1.105 175.068 176.300 -0.211 0.000 1.081 75 D CA -0.025 53.906 54.000 -0.116 0.000 0.864 75 D CB 0.832 41.586 40.800 -0.078 0.000 1.040 75 D HN 0.297 nan 8.370 nan 0.000 0.517 76 L N 2.610 123.647 121.223 -0.310 0.000 2.362 76 L HA 0.312 4.652 4.340 -0.001 0.000 0.275 76 L C 0.140 176.698 176.870 -0.520 0.000 0.998 76 L CA -0.998 53.445 54.840 -0.662 0.000 0.820 76 L CB 2.117 43.657 42.059 -0.865 0.000 1.270 76 L HN 0.160 nan 8.230 nan 0.000 0.415 77 D N 2.826 122.916 120.400 -0.518 0.000 2.688 77 D HA 0.180 4.819 4.640 -0.001 0.000 0.228 77 D C 1.032 177.422 176.300 0.150 0.000 1.116 77 D CA 0.193 54.144 54.000 -0.082 0.000 1.023 77 D CB 0.238 41.081 40.800 0.073 0.000 1.100 77 D HN 0.413 nan 8.370 nan 0.000 0.487 78 I N 0.295 120.907 120.570 0.070 0.000 2.202 78 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 78 I C 2.206 178.436 176.117 0.189 0.000 1.091 78 I CA 0.534 61.989 61.300 0.259 0.000 1.368 78 I CB 0.137 38.230 38.000 0.154 0.000 1.058 78 I HN 0.152 nan 8.210 nan 0.000 0.410 79 V N 0.865 120.843 119.914 0.107 0.000 2.515 79 V HA -0.159 3.961 4.120 -0.001 0.000 0.250 79 V C 2.524 178.670 176.094 0.086 0.000 1.058 79 V CA 1.949 64.299 62.300 0.083 0.000 1.064 79 V CB -1.231 30.622 31.823 0.050 0.000 0.675 79 V HN 0.574 nan 8.190 nan 0.000 0.461 80 G N 0.082 108.938 108.800 0.094 0.000 2.448 80 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.219 80 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.219 80 G C 1.046 176.006 174.900 0.099 0.000 1.127 80 G CA 0.668 45.821 45.100 0.088 0.000 0.766 80 G HN 0.550 nan 8.290 nan 0.000 0.552 81 N N 0.362 119.147 118.700 0.142 0.000 2.401 81 N HA 0.290 5.030 4.740 -0.001 0.000 0.264 81 N C 1.720 177.277 175.510 0.077 0.000 1.238 81 N CA 0.420 53.528 53.050 0.096 0.000 0.889 81 N CB 1.049 39.595 38.487 0.098 0.000 1.196 81 N HN 0.230 nan 8.380 nan 0.000 0.511 82 A N 0.994 123.868 122.820 0.089 0.000 1.933 82 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 82 A C 2.096 179.721 177.584 0.069 0.000 1.175 82 A CA 1.292 53.387 52.037 0.096 0.000 0.628 82 A CB -0.232 18.823 19.000 0.092 0.000 0.814 82 A HN 0.397 nan 8.150 nan 0.000 0.444 83 E N -0.506 119.717 120.200 0.039 0.000 2.077 83 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 83 E C 2.208 178.803 176.600 -0.007 0.000 0.989 83 E CA 1.318 57.730 56.400 0.019 0.000 0.800 83 E CB -0.164 29.541 29.700 0.009 0.000 0.746 83 E HN 0.566 nan 8.360 nan 0.000 0.452 84 S N -0.207 115.478 115.700 -0.026 0.000 2.387 84 S HA -0.076 4.393 4.470 -0.001 0.000 0.226 84 S C 1.975 176.523 174.600 -0.087 0.000 1.026 84 S CA 0.780 58.942 58.200 -0.063 0.000 0.972 84 S CB -0.222 62.925 63.200 -0.088 0.000 0.814 84 S HN 0.311 nan 8.310 nan 0.000 0.477 85 I N 1.615 122.147 120.570 -0.064 0.000 2.179 85 I HA -0.148 4.021 4.170 -0.001 0.000 0.242 85 I C 2.814 178.845 176.117 -0.143 0.000 1.088 85 I CA 1.208 62.460 61.300 -0.080 0.000 1.357 85 I CB -0.483 37.538 38.000 0.034 0.000 1.051 85 I HN 0.384 nan 8.210 nan 0.000 0.409 86 A N 0.570 123.374 122.820 -0.027 0.000 1.902 86 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 86 A C 2.519 180.027 177.584 -0.126 0.000 1.181 86 A CA 1.755 53.770 52.037 -0.036 0.000 0.623 86 A CB -0.823 18.255 19.000 0.131 0.000 0.818 86 A HN 0.430 nan 8.150 nan 0.000 0.443 87 A N -0.148 122.620 122.820 -0.086 0.000 1.933 87 A HA 0.177 4.497 4.320 -0.001 0.000 0.218 87 A C 2.476 179.983 177.584 -0.128 0.000 1.175 87 A CA 1.988 53.972 52.037 -0.088 0.000 0.628 87 A CB -0.923 18.039 19.000 -0.063 0.000 0.814 87 A HN 1.021 nan 8.150 nan 0.000 0.444 88 A N -0.161 122.564 122.820 -0.159 0.000 1.930 88 A HA 0.199 4.518 4.320 -0.001 0.000 0.217 88 A C 2.487 179.933 177.584 -0.230 0.000 1.175 88 A CA 1.938 53.872 52.037 -0.171 0.000 0.627 88 A CB -0.944 17.954 19.000 -0.169 0.000 0.815 88 A HN 0.997 nan 8.150 nan 0.000 0.443 89 A N -0.030 122.566 122.820 -0.374 0.000 1.877 89 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 89 A C 2.139 179.550 177.584 -0.289 0.000 1.186 89 A CA 2.024 53.749 52.037 -0.520 0.000 0.620 89 A CB -0.501 17.718 19.000 -1.302 0.000 0.822 89 A HN 0.543 nan 8.150 nan 0.000 0.443 90 K N -0.162 120.111 120.400 -0.211 0.000 2.103 90 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 90 K C 1.860 178.410 176.600 -0.082 0.000 1.048 90 K CA 1.596 57.822 56.287 -0.101 0.000 0.930 90 K CB -0.181 32.281 32.500 -0.063 0.000 0.716 90 K HN 0.618 nan 8.250 nan 0.000 0.444 91 E N 0.057 120.200 120.200 -0.096 0.000 2.118 91 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 91 E C 1.989 178.547 176.600 -0.070 0.000 0.992 91 E CA 1.525 57.881 56.400 -0.074 0.000 0.804 91 E CB -0.054 29.600 29.700 -0.076 0.000 0.741 91 E HN 0.459 nan 8.360 nan 0.000 0.458 92 M N -0.129 119.418 119.600 -0.089 0.000 2.334 92 M HA -0.006 4.473 4.480 -0.001 0.000 0.266 92 M C 2.196 178.463 176.300 -0.056 0.000 1.082 92 M CA 0.783 56.039 55.300 -0.072 0.000 1.141 92 M CB 0.053 32.600 32.600 -0.087 0.000 1.380 92 M HN 0.065 nan 8.290 nan 0.000 0.440 93 I N 0.386 120.924 120.570 -0.053 0.000 2.286 93 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 93 I C 1.564 177.673 176.117 -0.013 0.000 1.104 93 I CA 0.567 61.854 61.300 -0.020 0.000 1.397 93 I CB -0.372 37.632 38.000 0.006 0.000 1.072 93 I HN 0.381 nan 8.210 nan 0.000 0.417 94 Q N 0.746 120.535 119.800 -0.018 0.000 2.454 94 Q HA 0.079 4.419 4.340 -0.001 0.000 0.247 94 Q C 0.655 176.645 176.000 -0.016 0.000 1.028 94 Q CA -0.119 55.678 55.803 -0.010 0.000 0.910 94 Q CB 1.368 30.097 28.738 -0.014 0.000 1.276 94 Q HN 0.026 nan 8.270 nan 0.000 0.489 95 V N 0.730 120.638 119.914 -0.010 0.000 2.581 95 V HA 0.028 4.148 4.120 -0.001 0.000 0.240 95 V C 0.993 177.079 176.094 -0.014 0.000 1.054 95 V CA 1.582 63.874 62.300 -0.014 0.000 1.076 95 V CB 0.455 32.273 31.823 -0.009 0.000 0.748 95 V HN 1.054 nan 8.190 nan 0.000 0.474 96 T N -2.026 112.523 114.554 -0.009 0.000 2.916 96 T HA 0.366 4.715 4.350 -0.001 0.000 0.292 96 T C 0.706 175.399 174.700 -0.012 0.000 1.055 96 T CA -0.007 62.086 62.100 -0.011 0.000 1.009 96 T CB 2.228 71.091 68.868 -0.008 0.000 1.118 96 T HN 0.498 nan 8.240 nan 0.000 0.497 97 E N 0.227 120.419 120.200 -0.014 0.000 2.333 97 E HA -0.121 4.228 4.350 -0.001 0.000 0.198 97 E C 0.152 176.744 176.600 -0.013 0.000 1.007 97 E CA 1.193 57.584 56.400 -0.016 0.000 0.845 97 E CB -0.274 29.416 29.700 -0.018 0.000 0.766 97 E HN 0.700 nan 8.360 nan 0.000 0.507 98 D N 1.482 121.875 120.400 -0.011 0.000 2.559 98 D HA 0.037 4.677 4.640 -0.001 0.000 0.234 98 D C -0.658 175.637 176.300 -0.008 0.000 1.226 98 D CA -0.186 53.807 54.000 -0.010 0.000 0.830 98 D CB 0.344 41.138 40.800 -0.010 0.000 1.028 98 D HN 0.311 nan 8.370 nan 0.000 0.492 99 D N -0.569 119.828 120.400 -0.005 0.000 2.440 99 D HA -0.021 4.618 4.640 -0.001 0.000 0.269 99 D C 0.808 177.108 176.300 -0.000 0.000 1.249 99 D CA -0.427 53.573 54.000 0.001 0.000 1.055 99 D CB 0.465 41.270 40.800 0.008 0.000 1.104 99 D HN -0.086 nan 8.370 nan 0.000 0.561 100 D N -1.873 118.531 120.400 0.007 0.000 2.370 100 D HA 0.023 4.663 4.640 -0.001 0.000 0.230 100 D C -0.260 176.044 176.300 0.006 0.000 1.143 100 D CA -0.375 53.626 54.000 -0.000 0.000 0.834 100 D CB -1.110 39.688 40.800 -0.002 0.000 0.944 100 D HN 0.172 nan 8.370 nan 0.000 0.504 101 T N 1.543 116.105 114.554 0.013 0.000 2.916 101 T HA 0.148 4.497 4.350 -0.001 0.000 0.303 101 T C 0.051 174.752 174.700 0.001 0.000 1.025 101 T CA -0.101 62.010 62.100 0.017 0.000 1.142 101 T CB 0.403 69.280 68.868 0.016 0.000 0.947 101 T HN 0.145 nan 8.240 nan 0.000 0.544 102 N N 2.109 120.809 118.700 0.000 0.000 2.352 102 N HA 0.488 5.227 4.740 -0.001 0.000 0.291 102 N C -1.388 174.124 175.510 0.004 0.000 1.040 102 N CA -0.463 52.578 53.050 -0.015 0.000 0.864 102 N CB 2.283 40.742 38.487 -0.047 0.000 1.440 102 N HN 0.265 nan 8.380 nan 0.000 0.483 103 V N 1.345 121.268 119.914 0.014 0.000 2.483 103 V HA 0.415 4.534 4.120 -0.001 0.000 0.297 103 V C -0.276 175.837 176.094 0.031 0.000 1.027 103 V CA -0.652 61.677 62.300 0.048 0.000 0.855 103 V CB 2.024 33.895 31.823 0.081 0.000 0.995 103 V HN 0.654 nan 8.190 nan 0.000 0.424 104 E N 4.896 125.110 120.200 0.023 0.000 2.260 104 E HA 0.547 4.897 4.350 -0.001 0.000 0.266 104 E C -1.477 175.131 176.600 0.013 0.000 0.887 104 E CA -0.694 55.710 56.400 0.006 0.000 0.777 104 E CB 1.786 31.473 29.700 -0.023 0.000 1.205 104 E HN 0.623 nan 8.360 nan 0.000 0.414 105 L N 4.739 125.975 121.223 0.022 0.000 2.417 105 L HA 0.424 4.764 4.340 -0.001 0.000 0.268 105 L C -0.206 176.668 176.870 0.007 0.000 1.158 105 L CA -0.308 54.546 54.840 0.023 0.000 0.819 105 L CB 0.499 42.578 42.059 0.033 0.000 1.112 105 L HN 0.501 nan 8.230 nan 0.000 0.458 106 L N 1.105 122.330 121.223 0.004 0.000 2.371 106 L HA 0.553 4.892 4.340 -0.001 0.000 0.262 106 L C 0.676 177.550 176.870 0.005 0.000 1.006 106 L CA -0.627 54.214 54.840 0.001 0.000 0.818 106 L CB 1.915 43.971 42.059 -0.005 0.000 1.354 106 L HN 0.786 nan 8.230 nan 0.000 0.415 107 G N 0.730 109.534 108.800 0.007 0.000 2.221 107 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.265 107 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.265 107 G C 0.837 175.744 174.900 0.011 0.000 1.041 107 G CA 0.552 45.657 45.100 0.008 0.000 0.807 107 G HN 1.568 nan 8.290 nan 0.000 0.502 108 G N -1.532 107.275 108.800 0.013 0.000 2.160 108 G HA2 0.294 4.254 3.960 -0.001 0.000 0.251 108 G HA3 0.294 4.254 3.960 -0.001 0.000 0.251 108 G C 1.797 176.710 174.900 0.022 0.000 1.008 108 G CA 0.872 45.981 45.100 0.016 0.000 0.724 108 G HN 2.681 nan 8.290 nan 0.000 0.514 109 G N -1.084 107.731 108.800 0.024 0.000 2.176 109 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.232 109 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.232 109 G C 1.094 176.013 174.900 0.031 0.000 0.986 109 G CA 1.199 46.320 45.100 0.035 0.000 0.643 109 G HN 0.889 nan 8.290 nan 0.000 0.522 110 K N -0.612 119.800 120.400 0.019 0.000 2.217 110 K HA 0.100 4.420 4.320 -0.001 0.000 0.202 110 K C 1.325 177.923 176.600 -0.004 0.000 1.051 110 K CA 0.747 57.041 56.287 0.012 0.000 0.952 110 K CB 0.055 32.560 32.500 0.009 0.000 0.736 110 K HN 0.267 nan 8.250 nan 0.000 0.453 111 R N -0.820 119.675 120.500 -0.009 0.000 2.854 111 R HA 0.522 4.862 4.340 -0.001 0.000 0.271 111 R C -1.602 174.677 176.300 -0.035 0.000 0.994 111 R CA -0.548 55.532 56.100 -0.032 0.000 0.945 111 R CB 2.072 32.360 30.300 -0.020 0.000 1.194 111 R HN 0.052 nan 8.270 nan 0.000 0.476 112 A N 1.966 124.741 122.820 -0.075 0.000 2.393 112 A HA 0.575 4.895 4.320 -0.001 0.000 0.306 112 A C -1.423 176.114 177.584 -0.078 0.000 1.050 112 A CA -0.715 51.289 52.037 -0.054 0.000 0.724 112 A CB 1.101 20.077 19.000 -0.039 0.000 1.248 112 A HN 0.685 nan 8.150 nan 0.000 0.424 113 L N 3.095 124.284 121.223 -0.058 0.000 2.326 113 L HA 0.753 5.093 4.340 -0.001 0.000 0.278 113 L C -1.260 175.577 176.870 -0.055 0.000 1.092 113 L CA -0.384 54.399 54.840 -0.096 0.000 0.810 113 L CB 1.126 43.120 42.059 -0.109 0.000 1.153 113 L HN 0.440 nan 8.230 nan 0.000 0.439 114 V N 4.816 124.689 119.914 -0.067 0.000 2.577 114 V HA 0.395 4.514 4.120 -0.001 0.000 0.303 114 V C -0.756 175.327 176.094 -0.019 0.000 1.042 114 V CA -0.545 61.760 62.300 0.007 0.000 0.872 114 V CB 1.795 33.667 31.823 0.082 0.000 0.998 114 V HN 0.775 nan 8.190 nan 0.000 0.423 115 Q N 3.298 123.098 119.800 0.001 0.000 2.363 115 Q HA 0.520 4.860 4.340 -0.001 0.000 0.265 115 Q C -0.854 175.192 176.000 0.076 0.000 1.032 115 Q CA -0.602 55.208 55.803 0.012 0.000 0.746 115 Q CB 2.558 31.270 28.738 -0.042 0.000 1.237 115 Q HN 0.593 nan 8.270 nan 0.000 0.475 116 V N 4.860 124.871 119.914 0.162 0.000 2.740 116 V HA 0.145 4.265 4.120 -0.001 0.000 0.303 116 V C -1.718 174.546 176.094 0.282 0.000 1.054 116 V CA -1.028 61.412 62.300 0.234 0.000 1.106 116 V CB 0.453 32.490 31.823 0.357 0.000 0.957 116 V HN 0.631 nan 8.190 nan 0.000 0.486 117 P HA 0.182 nan 4.420 nan 0.000 0.278 117 P C 0.463 177.906 177.300 0.239 0.000 1.238 117 P CA -0.214 62.982 63.100 0.160 0.000 0.794 117 P CB 1.151 32.896 31.700 0.076 0.000 0.955 118 S N 2.163 117.980 115.700 0.194 0.000 2.400 118 S HA -0.162 4.308 4.470 -0.001 0.000 0.232 118 S C 2.014 176.726 174.600 0.186 0.000 1.025 118 S CA 1.688 60.024 58.200 0.228 0.000 0.993 118 S CB -0.822 62.446 63.200 0.114 0.000 0.808 118 S HN 0.671 nan 8.310 nan 0.000 0.478 119 A N 1.808 124.687 122.820 0.098 0.000 1.972 119 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 119 A C 2.134 179.721 177.584 0.005 0.000 1.169 119 A CA 1.150 53.215 52.037 0.046 0.000 0.635 119 A CB -0.383 18.630 19.000 0.021 0.000 0.810 119 A HN 0.437 nan 8.150 nan 0.000 0.446 120 R N -1.364 119.114 120.500 -0.037 0.000 2.070 120 R HA -0.117 4.223 4.340 -0.001 0.000 0.233 120 R C 1.748 177.886 176.300 -0.270 0.000 1.137 120 R CA 1.829 57.804 56.100 -0.208 0.000 0.945 120 R CB -0.579 29.505 30.300 -0.360 0.000 0.845 120 R HN 0.562 nan 8.270 nan 0.000 0.430 121 F N 1.264 121.232 119.950 0.030 0.000 2.365 121 F HA -0.105 4.422 4.527 -0.001 0.000 0.300 121 F C 1.774 177.593 175.800 0.033 0.000 1.090 121 F CA 0.811 58.835 58.000 0.040 0.000 1.408 121 F CB -0.199 38.834 39.000 0.055 0.000 1.060 121 F HN -0.032 nan 8.300 nan 0.000 0.534 122 D N -0.118 120.371 120.400 0.148 0.000 2.263 122 D HA -0.082 4.557 4.640 -0.001 0.000 0.208 122 D C 1.608 177.936 176.300 0.046 0.000 0.971 122 D CA 1.205 55.258 54.000 0.087 0.000 0.867 122 D CB -0.076 40.763 40.800 0.065 0.000 0.929 122 D HN 0.278 nan 8.370 nan 0.000 0.492 123 V N -2.750 117.173 119.914 0.015 0.000 2.991 123 V HA 0.703 4.823 4.120 -0.001 0.000 0.355 123 V C 0.158 176.239 176.094 -0.022 0.000 1.384 123 V CA -0.704 61.593 62.300 -0.005 0.000 1.171 123 V CB 0.068 31.879 31.823 -0.019 0.000 1.190 123 V HN 0.013 nan 8.190 nan 0.000 0.540 124 A N 0.042 122.858 122.820 -0.007 0.000 2.380 124 A HA 0.953 5.273 4.320 -0.001 0.000 0.315 124 A C 1.157 178.763 177.584 0.036 0.000 1.101 124 A CA 0.032 52.059 52.037 -0.016 0.000 0.771 124 A CB 1.954 20.915 19.000 -0.065 0.000 1.287 124 A HN 0.733 nan 8.150 nan 0.000 0.436 125 A N 0.866 123.697 122.820 0.019 0.000 1.929 125 A HA 0.252 4.572 4.320 -0.001 0.000 0.216 125 A C 1.003 178.626 177.584 0.065 0.000 1.176 125 A CA 2.120 54.178 52.037 0.034 0.000 0.628 125 A CB -0.353 18.653 19.000 0.010 0.000 0.816 125 A HN 0.974 nan 8.150 nan 0.000 0.444 126 E N -3.233 117.003 120.200 0.059 0.000 3.176 126 E HA 0.465 4.814 4.350 -0.001 0.000 0.127 126 E C 0.221 176.951 176.600 0.217 0.000 0.963 126 E CA -0.023 56.431 56.400 0.090 0.000 0.818 126 E CB -0.113 29.517 29.700 -0.117 0.000 2.051 126 E HN 0.363 nan 8.360 nan 0.000 0.408 127 Y N -1.927 118.494 120.300 0.202 0.000 2.527 127 Y HA 0.571 5.121 4.550 -0.001 0.000 0.247 127 Y C 1.204 177.293 175.900 0.316 0.000 1.138 127 Y CA -0.290 58.010 58.100 0.334 0.000 1.228 127 Y CB 0.360 38.922 38.460 0.172 0.000 1.252 127 Y HN 0.200 nan 8.280 nan 0.000 0.531 128 S N 0.979 116.620 115.700 -0.099 0.000 2.515 128 S HA -0.020 4.450 4.470 -0.001 0.000 0.231 128 S C 2.161 176.798 174.600 0.062 0.000 0.987 128 S CA 0.875 59.072 58.200 -0.005 0.000 0.936 128 S CB -0.247 62.880 63.200 -0.122 0.000 0.766 128 S HN 0.676 nan 8.310 nan 0.000 0.528 129 A N 1.591 124.422 122.820 0.019 0.000 2.024 129 A HA 0.052 4.371 4.320 -0.001 0.000 0.220 129 A C 2.277 179.887 177.584 0.044 0.000 1.164 129 A CA 1.522 53.508 52.037 -0.085 0.000 0.643 129 A CB -0.830 17.916 19.000 -0.425 0.000 0.806 129 A HN 0.521 nan 8.150 nan 0.000 0.451 130 A N 0.605 123.608 122.820 0.306 0.000 1.845 130 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 130 A C 0.446 178.138 177.584 0.181 0.000 1.195 130 A CA 1.693 53.951 52.037 0.369 0.000 0.616 130 A CB -1.449 17.823 19.000 0.453 0.000 0.832 130 A HN 0.503 nan 8.150 nan 0.000 0.443 131 P HA -0.058 nan 4.420 nan 0.000 0.220 131 P C 1.497 178.744 177.300 -0.089 0.000 1.152 131 P CA 0.848 63.954 63.100 0.011 0.000 0.812 131 P CB -0.108 31.594 31.700 0.003 0.000 0.792 132 L N -0.934 120.249 121.223 -0.067 0.000 2.095 132 L HA -0.059 4.281 4.340 -0.001 0.000 0.204 132 L C 2.699 179.543 176.870 -0.043 0.000 1.080 132 L CA 0.955 55.735 54.840 -0.100 0.000 0.759 132 L CB -0.920 41.098 42.059 -0.068 0.000 0.914 132 L HN -0.197 nan 8.230 nan 0.000 0.439 133 V N -0.651 119.253 119.914 -0.017 0.000 2.453 133 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 133 V C 2.539 178.656 176.094 0.039 0.000 1.048 133 V CA 2.088 64.384 62.300 -0.007 0.000 1.049 133 V CB -0.420 31.388 31.823 -0.025 0.000 0.672 133 V HN 0.454 nan 8.190 nan 0.000 0.457 134 T N 0.511 115.109 114.554 0.074 0.000 2.708 134 T HA -0.177 4.172 4.350 -0.001 0.000 0.266 134 T C 2.070 176.885 174.700 0.192 0.000 1.037 134 T CA 1.744 63.941 62.100 0.162 0.000 1.146 134 T CB -0.412 68.536 68.868 0.133 0.000 0.865 134 T HN 0.561 nan 8.240 nan 0.000 0.435 135 A N 0.712 123.567 122.820 0.059 0.000 1.877 135 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 135 A C 2.536 180.164 177.584 0.074 0.000 1.186 135 A CA 2.290 54.350 52.037 0.038 0.000 0.620 135 A CB -1.309 17.631 19.000 -0.100 0.000 0.822 135 A HN 0.469 nan 8.150 nan 0.000 0.443 136 T N -0.689 113.886 114.554 0.035 0.000 2.821 136 T HA 0.038 4.388 4.350 -0.001 0.000 0.267 136 T C 1.978 176.693 174.700 0.025 0.000 1.046 136 T CA 1.789 63.905 62.100 0.027 0.000 1.139 136 T CB -0.434 68.437 68.868 0.006 0.000 0.871 136 T HN 0.528 nan 8.240 nan 0.000 0.454 137 A N 0.003 122.837 122.820 0.022 0.000 1.933 137 A HA 0.072 4.391 4.320 -0.001 0.000 0.218 137 A C 1.960 179.467 177.584 -0.130 0.000 1.175 137 A CA 1.315 53.312 52.037 -0.066 0.000 0.628 137 A CB -0.964 17.982 19.000 -0.090 0.000 0.814 137 A HN 0.584 nan 8.150 nan 0.000 0.444 138 F N -0.589 119.355 119.950 -0.011 0.000 2.206 138 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 138 F C 2.402 178.209 175.800 0.011 0.000 1.090 138 F CA 1.259 59.259 58.000 0.000 0.000 1.323 138 F CB -0.307 38.695 39.000 0.003 0.000 1.028 138 F HN 0.025 nan 8.300 nan 0.000 0.492 139 V N -0.216 119.789 119.914 0.151 0.000 2.261 139 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 139 V C 2.223 178.350 176.094 0.054 0.000 1.047 139 V CA 1.990 64.349 62.300 0.097 0.000 1.015 139 V CB -0.650 31.213 31.823 0.066 0.000 0.642 139 V HN 0.342 nan 8.190 nan 0.000 0.446 140 Q N -0.542 119.266 119.800 0.014 0.000 2.119 140 Q HA -0.136 4.204 4.340 -0.001 0.000 0.201 140 Q C 2.371 178.347 176.000 -0.040 0.000 0.972 140 Q CA 1.613 57.407 55.803 -0.016 0.000 0.847 140 Q CB -0.359 28.356 28.738 -0.038 0.000 0.903 140 Q HN 0.683 nan 8.270 nan 0.000 0.433 141 A N 0.734 123.505 122.820 -0.081 0.000 1.930 141 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 141 A C 1.995 179.543 177.584 -0.060 0.000 1.175 141 A CA 0.998 52.961 52.037 -0.123 0.000 0.627 141 A CB -0.475 18.375 19.000 -0.250 0.000 0.815 141 A HN 0.279 nan 8.150 nan 0.000 0.443 142 I N -0.478 120.118 120.570 0.044 0.000 2.202 142 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 142 I C 2.284 178.501 176.117 0.167 0.000 1.091 142 I CA 1.171 62.571 61.300 0.167 0.000 1.368 142 I CB -0.279 37.867 38.000 0.244 0.000 1.058 142 I HN 0.286 nan 8.210 nan 0.000 0.410 143 I N 1.017 121.651 120.570 0.106 0.000 2.151 143 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 143 I C 2.107 178.246 176.117 0.036 0.000 1.080 143 I CA 1.491 62.843 61.300 0.088 0.000 1.339 143 I CB -0.494 37.531 38.000 0.042 0.000 1.039 143 I HN 0.324 nan 8.210 nan 0.000 0.409 144 N N 0.242 118.926 118.700 -0.027 0.000 2.270 144 N HA -0.182 4.558 4.740 -0.001 0.000 0.181 144 N C 1.760 177.185 175.510 -0.142 0.000 1.016 144 N CA 0.886 53.895 53.050 -0.069 0.000 0.870 144 N CB -0.287 38.151 38.487 -0.082 0.000 0.979 144 N HN 0.311 nan 8.380 nan 0.000 0.431 145 E N 0.114 120.160 120.200 -0.257 0.000 2.058 145 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 145 E C 0.632 176.852 176.600 -0.634 0.000 0.997 145 E CA 1.311 57.375 56.400 -0.560 0.000 0.801 145 E CB -0.143 28.983 29.700 -0.956 0.000 0.746 145 E HN 0.343 nan 8.360 nan 0.000 0.450 146 F N -0.117 119.834 119.950 0.002 0.000 2.678 146 F HA 0.238 4.764 4.527 -0.002 0.000 0.305 146 F C 0.329 176.133 175.800 0.007 0.000 1.090 146 F CA 0.167 58.172 58.000 0.007 0.000 1.272 146 F CB 0.138 39.145 39.000 0.013 0.000 1.060 146 F HN -0.127 nan 8.300 nan 0.000 0.576 147 D N 1.405 121.858 120.400 0.089 0.000 2.697 147 D HA -0.181 4.458 4.640 -0.001 0.000 0.235 147 D C -0.377 175.980 176.300 0.095 0.000 1.167 147 D CA 0.155 54.195 54.000 0.067 0.000 0.656 147 D CB -0.905 39.923 40.800 0.047 0.000 1.025 147 D HN -0.024 nan 8.370 nan 0.000 0.419 148 V N 1.200 121.184 119.914 0.117 0.000 2.655 148 V HA 0.181 4.301 4.120 -0.001 0.000 0.300 148 V C 1.380 177.507 176.094 0.054 0.000 1.044 148 V CA 0.266 62.626 62.300 0.100 0.000 1.095 148 V CB 1.260 33.148 31.823 0.109 0.000 0.952 148 V HN 0.538 nan 8.190 nan 0.000 0.485 149 S N 5.103 120.838 115.700 0.059 0.000 2.614 149 S HA 0.207 4.676 4.470 -0.001 0.000 0.265 149 S C 1.188 175.740 174.600 -0.079 0.000 1.303 149 S CA -0.043 58.170 58.200 0.022 0.000 1.000 149 S CB 0.656 63.942 63.200 0.143 0.000 0.935 149 S HN 0.778 nan 8.310 nan 0.000 0.551 150 M N 0.914 120.357 119.600 -0.261 0.000 2.195 150 M HA -0.138 4.341 4.480 -0.001 0.000 0.260 150 M C 0.928 176.990 176.300 -0.397 0.000 1.066 150 M CA 1.764 56.830 55.300 -0.389 0.000 1.089 150 M CB -0.404 31.819 32.600 -0.627 0.000 1.377 150 M HN 0.872 nan 8.290 nan 0.000 0.411 151 Y N -0.212 120.097 120.300 0.014 0.000 2.373 151 Y HA -0.103 4.447 4.550 0.000 0.000 0.293 151 Y C 1.794 177.702 175.900 0.013 0.000 1.129 151 Y CA 0.864 58.971 58.100 0.012 0.000 1.226 151 Y CB -0.315 38.151 38.460 0.010 0.000 1.000 151 Y HN 0.310 nan 8.280 nan 0.000 0.549 152 D N -1.317 119.155 120.400 0.120 0.000 2.423 152 D HA 0.176 4.815 4.640 -0.001 0.000 0.208 152 D C 2.100 178.428 176.300 0.047 0.000 1.068 152 D CA 0.700 54.751 54.000 0.085 0.000 0.860 152 D CB -0.092 40.759 40.800 0.085 0.000 0.992 152 D HN 0.201 nan 8.370 nan 0.000 0.504 153 A N 1.799 124.633 122.820 0.024 0.000 1.978 153 A HA -0.254 4.066 4.320 -0.001 0.000 0.220 153 A C 1.851 179.450 177.584 0.025 0.000 1.170 153 A CA 1.887 53.937 52.037 0.022 0.000 0.636 153 A CB -0.981 18.020 19.000 0.002 0.000 0.810 153 A HN 0.430 nan 8.150 nan 0.000 0.448 154 N N -0.774 117.939 118.700 0.021 0.000 2.272 154 N HA -0.187 4.553 4.740 -0.001 0.000 0.185 154 N C 1.435 176.964 175.510 0.032 0.000 1.014 154 N CA 1.798 54.863 53.050 0.025 0.000 0.870 154 N CB -0.381 38.119 38.487 0.023 0.000 0.975 154 N HN 0.323 nan 8.380 nan 0.000 0.433 155 M N 0.329 119.949 119.600 0.034 0.000 2.175 155 M HA 0.003 4.482 4.480 -0.001 0.000 0.264 155 M C 1.880 178.201 176.300 0.034 0.000 1.063 155 M CA 0.694 56.014 55.300 0.032 0.000 1.119 155 M CB -0.729 31.888 32.600 0.028 0.000 1.377 155 M HN 0.138 nan 8.290 nan 0.000 0.415 156 V N 0.542 120.480 119.914 0.040 0.000 2.295 156 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 156 V C 2.507 178.631 176.094 0.050 0.000 1.049 156 V CA 1.852 64.182 62.300 0.050 0.000 1.024 156 V CB -0.884 30.978 31.823 0.066 0.000 0.648 156 V HN 0.348 nan 8.190 nan 0.000 0.447 157 K N 1.579 122.006 120.400 0.046 0.000 2.032 157 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 157 K C 2.041 178.671 176.600 0.050 0.000 1.048 157 K CA 2.096 58.411 56.287 0.047 0.000 0.927 157 K CB -0.934 31.592 32.500 0.044 0.000 0.712 157 K HN 0.374 nan 8.250 nan 0.000 0.441 158 A N 0.380 123.229 122.820 0.047 0.000 1.933 158 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 158 A C 2.368 179.980 177.584 0.046 0.000 1.175 158 A CA 2.133 54.200 52.037 0.050 0.000 0.628 158 A CB -1.010 18.015 19.000 0.042 0.000 0.814 158 A HN 0.463 nan 8.150 nan 0.000 0.444 159 A N -0.912 121.931 122.820 0.038 0.000 2.014 159 A HA 0.140 4.460 4.320 -0.001 0.000 0.218 159 A C 2.155 179.756 177.584 0.028 0.000 1.163 159 A CA 1.598 53.654 52.037 0.031 0.000 0.652 159 A CB -0.506 18.511 19.000 0.028 0.000 0.808 159 A HN 0.339 nan 8.150 nan 0.000 0.449 160 V N -1.353 118.579 119.914 0.030 0.000 2.379 160 V HA -0.033 4.087 4.120 -0.001 0.000 0.243 160 V C 2.052 178.143 176.094 -0.006 0.000 1.035 160 V CA 1.689 63.996 62.300 0.012 0.000 1.035 160 V CB -0.207 31.631 31.823 0.026 0.000 0.673 160 V HN 0.481 nan 8.190 nan 0.000 0.457 161 L N -0.638 120.590 121.223 0.009 0.000 2.766 161 L HA 0.585 4.925 4.340 -0.001 0.000 0.242 161 L C 0.940 177.876 176.870 0.109 0.000 1.136 161 L CA 1.177 56.012 54.840 -0.009 0.000 0.933 161 L CB 0.042 42.069 42.059 -0.053 0.000 1.241 161 L HN 0.456 nan 8.230 nan 0.000 0.522 162 G N 0.330 109.191 108.800 0.102 0.000 2.512 162 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.240 162 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.240 162 G C 0.719 175.701 174.900 0.136 0.000 1.246 162 G CA 0.213 45.386 45.100 0.121 0.000 0.919 162 G HN 0.234 nan 8.290 nan 0.000 0.577 163 R N -0.545 120.038 120.500 0.139 0.000 2.313 163 R HA 0.152 4.492 4.340 -0.001 0.000 0.199 163 R C 0.844 177.221 176.300 0.129 0.000 0.958 163 R CA 0.073 56.235 56.100 0.104 0.000 1.047 163 R CB -0.309 30.035 30.300 0.073 0.000 0.955 163 R HN 0.505 nan 8.270 nan 0.000 0.481 164 Y N 2.350 122.712 120.300 0.103 0.000 2.620 164 Y HA 0.042 4.591 4.550 -0.001 0.000 0.330 164 Y C -1.729 174.222 175.900 0.085 0.000 1.186 164 Y CA -1.545 56.628 58.100 0.123 0.000 1.467 164 Y CB 1.058 39.679 38.460 0.269 0.000 1.262 164 Y HN 0.045 nan 8.280 nan 0.000 0.550 165 P HA 0.018 nan 4.420 nan 0.000 0.280 165 P C 0.336 177.423 177.300 -0.355 0.000 1.431 165 P CA 0.162 62.673 63.100 -0.980 0.000 1.058 165 P CB 0.802 31.931 31.700 -0.951 0.000 1.521 166 Q N 2.191 121.886 119.800 -0.175 0.000 2.079 166 Q HA -0.060 4.280 4.340 -0.001 0.000 0.200 166 Q C 0.853 176.825 176.000 -0.047 0.000 0.974 166 Q CA 1.282 57.032 55.803 -0.088 0.000 0.840 166 Q CB -0.821 27.890 28.738 -0.044 0.000 0.898 166 Q HN 0.257 nan 8.270 nan 0.000 0.430 167 S N -1.190 114.510 115.700 -0.001 0.000 2.601 167 S HA 0.254 4.723 4.470 -0.001 0.000 0.271 167 S C 1.125 175.777 174.600 0.087 0.000 1.305 167 S CA -0.358 57.866 58.200 0.039 0.000 1.022 167 S CB 1.575 64.815 63.200 0.067 0.000 0.940 167 S HN 0.081 nan 8.310 nan 0.000 0.525 168 V N 1.261 121.215 119.914 0.067 0.000 2.453 168 V HA -0.030 4.089 4.120 -0.001 0.000 0.247 168 V C 1.310 177.460 176.094 0.093 0.000 1.048 168 V CA 1.502 63.863 62.300 0.102 0.000 1.049 168 V CB -0.916 30.919 31.823 0.020 0.000 0.672 168 V HN 0.837 nan 8.190 nan 0.000 0.457 169 E N -1.222 118.978 120.200 0.000 0.000 2.292 169 E HA 0.253 4.603 4.350 -0.001 0.000 0.258 169 E C -1.110 175.470 176.600 -0.033 0.000 1.115 169 E CA -0.738 55.552 56.400 -0.183 0.000 0.929 169 E CB 0.478 30.110 29.700 -0.113 0.000 1.161 169 E HN 0.297 nan 8.360 nan 0.000 0.453 170 Y N 1.144 121.465 120.300 0.035 0.000 2.667 170 Y HA 0.147 4.697 4.550 -0.001 0.000 0.340 170 Y C 0.256 176.190 175.900 0.057 0.000 1.303 170 Y CA -0.270 57.858 58.100 0.046 0.000 1.769 170 Y CB -0.595 37.848 38.460 -0.028 0.000 1.804 170 Y HN 0.250 nan 8.280 nan 0.000 0.451 171 M N 2.165 121.876 119.600 0.185 0.000 2.194 171 M HA 0.393 4.872 4.480 -0.001 0.000 0.347 171 M C 1.081 177.443 176.300 0.103 0.000 1.439 171 M CA 0.992 56.358 55.300 0.109 0.000 1.131 171 M CB 0.050 32.700 32.600 0.083 0.000 1.733 171 M HN 0.852 nan 8.290 nan 0.000 0.467 172 G N 2.993 111.843 108.800 0.083 0.000 2.175 172 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.244 172 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.244 172 G C 0.137 175.080 174.900 0.071 0.000 0.982 172 G CA 0.045 45.186 45.100 0.068 0.000 0.641 172 G HN 1.137 nan 8.290 nan 0.000 0.527 173 A N -0.123 122.753 122.820 0.093 0.000 2.466 173 A HA 0.565 4.885 4.320 -0.001 0.000 0.238 173 A C 0.920 178.527 177.584 0.038 0.000 1.074 173 A CA 0.527 52.605 52.037 0.068 0.000 0.774 173 A CB 0.196 19.252 19.000 0.094 0.000 1.015 173 A HN 0.332 nan 8.150 nan 0.000 0.498 174 N N 0.373 119.079 118.700 0.010 0.000 2.389 174 N HA 0.243 4.982 4.740 -0.001 0.000 0.260 174 N C -0.539 174.948 175.510 -0.038 0.000 1.191 174 N CA 0.213 53.258 53.050 -0.008 0.000 0.885 174 N CB 0.098 38.578 38.487 -0.010 0.000 1.162 174 N HN 0.741 nan 8.380 nan 0.000 0.512 175 I N -2.907 117.645 120.570 -0.030 0.000 2.892 175 I HA 0.912 5.081 4.170 -0.001 0.000 0.306 175 I C -1.065 175.060 176.117 0.014 0.000 1.078 175 I CA -1.155 60.120 61.300 -0.040 0.000 1.032 175 I CB 2.360 40.315 38.000 -0.075 0.000 1.229 175 I HN -0.218 nan 8.210 nan 0.000 0.435 176 A N 2.467 125.307 122.820 0.034 0.000 2.515 176 A HA 0.905 5.225 4.320 -0.001 0.000 0.298 176 A C -0.542 177.103 177.584 0.102 0.000 1.059 176 A CA -0.349 51.716 52.037 0.047 0.000 0.698 176 A CB 1.802 20.799 19.000 -0.005 0.000 1.289 176 A HN 0.958 nan 8.150 nan 0.000 0.404 177 T N -1.212 113.370 114.554 0.047 0.000 2.906 177 T HA 0.547 4.896 4.350 -0.001 0.000 0.295 177 T C 0.877 175.437 174.700 -0.235 0.000 1.075 177 T CA -0.639 61.489 62.100 0.047 0.000 1.005 177 T CB 1.302 70.256 68.868 0.143 0.000 1.136 177 T HN 0.433 nan 8.240 nan 0.000 0.498 178 M N 0.252 119.576 119.600 -0.461 0.000 2.254 178 M HA 0.184 4.663 4.480 -0.001 0.000 0.265 178 M C 0.435 176.634 176.300 -0.169 0.000 1.066 178 M CA 1.059 56.087 55.300 -0.454 0.000 1.123 178 M CB -0.273 31.943 32.600 -0.641 0.000 1.388 178 M HN 0.467 nan 8.290 nan 0.000 0.425 179 L N 0.286 121.420 121.223 -0.148 0.000 2.466 179 L HA 0.147 4.487 4.340 -0.001 0.000 0.257 179 L C -0.008 176.861 176.870 -0.001 0.000 1.189 179 L CA -0.318 54.438 54.840 -0.139 0.000 0.813 179 L CB 0.277 42.142 42.059 -0.323 0.000 1.118 179 L HN 0.013 nan 8.230 nan 0.000 0.471 180 D N -0.146 120.269 120.400 0.025 0.000 2.497 180 D HA 0.421 5.061 4.640 -0.001 0.000 0.243 180 D C -0.496 175.906 176.300 0.169 0.000 1.039 180 D CA -0.669 53.374 54.000 0.073 0.000 1.052 180 D CB 1.620 42.426 40.800 0.010 0.000 1.344 180 D HN 0.352 nan 8.370 nan 0.000 0.553 181 I N -1.187 119.411 120.570 0.047 0.000 2.892 181 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 181 I C -1.563 174.595 176.117 0.069 0.000 1.205 181 I CA -1.077 60.223 61.300 -0.000 0.000 1.409 181 I CB 0.473 38.346 38.000 -0.213 0.000 1.367 181 I HN 0.187 nan 8.210 nan 0.000 0.597 182 P HA -0.066 nan 4.420 nan 0.000 0.229 182 P C 0.988 178.296 177.300 0.012 0.000 1.160 182 P CA 1.052 64.180 63.100 0.048 0.000 0.777 182 P CB 0.167 31.808 31.700 -0.098 0.000 0.814 183 Q N 0.052 119.837 119.800 -0.025 0.000 2.435 183 Q HA -0.002 4.337 4.340 -0.001 0.000 0.207 183 Q C 1.732 177.712 176.000 -0.034 0.000 0.956 183 Q CA 1.024 56.811 55.803 -0.028 0.000 0.917 183 Q CB -0.353 28.364 28.738 -0.035 0.000 0.997 183 Q HN 0.287 nan 8.270 nan 0.000 0.497 184 K N -0.376 120.005 120.400 -0.031 0.000 2.444 184 K HA 0.062 4.381 4.320 -0.001 0.000 0.193 184 K C -0.473 176.098 176.600 -0.048 0.000 1.024 184 K CA -0.219 56.039 56.287 -0.049 0.000 1.077 184 K CB 0.310 32.777 32.500 -0.055 0.000 0.833 184 K HN 0.058 nan 8.250 nan 0.000 0.517 185 L N 1.911 123.123 121.223 -0.018 0.000 2.490 185 L HA -0.058 4.281 4.340 -0.001 0.000 0.274 185 L C 1.539 178.323 176.870 -0.143 0.000 1.201 185 L CA 0.805 55.631 54.840 -0.024 0.000 0.869 185 L CB 0.480 42.563 42.059 0.040 0.000 1.123 185 L HN 0.088 nan 8.230 nan 0.000 0.484 186 E N 1.805 121.825 120.200 -0.300 0.000 2.208 186 E HA 0.062 4.412 4.350 -0.001 0.000 0.193 186 E C 0.657 176.945 176.600 -0.520 0.000 0.988 186 E CA 0.773 56.908 56.400 -0.441 0.000 0.828 186 E CB 0.436 29.760 29.700 -0.626 0.000 0.763 186 E HN 0.782 nan 8.360 nan 0.000 0.478 187 G N 0.761 109.173 108.800 -0.647 0.000 2.695 187 G HA2 0.449 4.409 3.960 -0.001 0.000 0.290 187 G HA3 0.449 4.409 3.960 -0.001 0.000 0.290 187 G C -3.011 171.894 174.900 0.009 0.000 1.410 187 G CA -1.214 43.716 45.100 -0.283 0.000 0.844 187 G HN -0.226 nan 8.290 nan 0.000 0.478 188 P HA 0.309 nan 4.420 nan 0.000 0.266 188 P C 0.955 178.375 177.300 0.200 0.000 1.195 188 P CA 1.699 64.868 63.100 0.116 0.000 0.768 188 P CB 1.049 32.794 31.700 0.075 0.000 0.838 189 G N 1.079 109.980 108.800 0.168 0.000 2.157 189 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.248 189 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.248 189 G C 0.515 175.469 174.900 0.090 0.000 0.979 189 G CA -0.179 44.994 45.100 0.120 0.000 0.650 189 G HN 0.482 nan 8.290 nan 0.000 0.529 190 Y N 0.435 120.734 120.300 -0.001 0.000 2.466 190 Y HA 0.485 5.034 4.550 -0.001 0.000 0.272 190 Y C 2.654 178.532 175.900 -0.037 0.000 1.169 190 Y CA 1.124 59.209 58.100 -0.025 0.000 1.285 190 Y CB 0.149 38.591 38.460 -0.031 0.000 1.078 190 Y HN 0.402 nan 8.280 nan 0.000 0.523 191 A N -0.214 122.653 122.820 0.078 0.000 1.969 191 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 191 A C 1.939 179.442 177.584 -0.135 0.000 1.169 191 A CA 1.231 53.261 52.037 -0.012 0.000 0.635 191 A CB -0.784 18.200 19.000 -0.027 0.000 0.810 191 A HN 0.469 nan 8.150 nan 0.000 0.445 192 L N -1.013 120.126 121.223 -0.139 0.000 2.551 192 L HA -0.037 4.303 4.340 -0.001 0.000 0.228 192 L C 2.358 179.143 176.870 -0.142 0.000 1.153 192 L CA 0.408 55.151 54.840 -0.162 0.000 0.851 192 L CB -0.303 41.670 42.059 -0.143 0.000 0.959 192 L HN 0.350 nan 8.230 nan 0.000 0.451 193 R N -0.598 119.828 120.500 -0.123 0.000 2.246 193 R HA 0.022 4.361 4.340 -0.001 0.000 0.199 193 R C 0.724 176.993 176.300 -0.051 0.000 0.984 193 R CA 0.105 56.142 56.100 -0.104 0.000 1.015 193 R CB -0.136 30.082 30.300 -0.137 0.000 0.930 193 R HN 0.116 nan 8.270 nan 0.000 0.475 194 N N 1.511 120.187 118.700 -0.040 0.000 3.331 194 N HA 0.175 4.915 4.740 -0.001 0.000 0.303 194 N C -1.247 174.221 175.510 -0.070 0.000 1.326 194 N CA 0.068 53.098 53.050 -0.033 0.000 1.207 194 N CB -0.031 38.452 38.487 -0.008 0.000 1.477 194 N HN 0.107 nan 8.380 nan 0.000 0.541 195 I N 1.551 122.068 120.570 -0.088 0.000 2.468 195 I HA 0.214 4.383 4.170 -0.001 0.000 0.284 195 I C 0.306 176.339 176.117 -0.140 0.000 1.038 195 I CA -0.641 60.600 61.300 -0.098 0.000 1.083 195 I CB 1.687 39.616 38.000 -0.119 0.000 1.223 195 I HN 0.087 nan 8.210 nan 0.000 0.443 196 M N 5.238 124.680 119.600 -0.264 0.000 2.248 196 M HA -0.000 4.479 4.480 -0.001 0.000 0.343 196 M C 0.893 177.042 176.300 -0.252 0.000 1.243 196 M CA 0.482 55.559 55.300 -0.372 0.000 1.025 196 M CB 1.158 33.264 32.600 -0.823 0.000 1.759 196 M HN 0.522 nan 8.290 nan 0.000 0.452 197 V N 4.266 124.089 119.914 -0.152 0.000 2.324 197 V HA -0.323 3.797 4.120 -0.001 0.000 0.250 197 V C 1.867 177.922 176.094 -0.065 0.000 1.060 197 V CA 2.158 64.409 62.300 -0.081 0.000 1.042 197 V CB -0.913 30.890 31.823 -0.034 0.000 0.650 197 V HN 0.846 nan 8.190 nan 0.000 0.450 198 N N -0.821 117.825 118.700 -0.090 0.000 2.289 198 N HA -0.148 4.592 4.740 -0.001 0.000 0.184 198 N C 1.684 177.228 175.510 0.057 0.000 1.016 198 N CA 1.133 54.174 53.050 -0.015 0.000 0.872 198 N CB -0.397 38.087 38.487 -0.005 0.000 0.973 198 N HN 0.573 nan 8.380 nan 0.000 0.433 199 H N -0.201 118.825 119.070 -0.074 0.000 2.395 199 H HA 0.093 4.648 4.556 -0.001 0.000 0.299 199 H C 2.143 177.402 175.328 -0.114 0.000 1.070 199 H CA 0.409 56.383 56.048 -0.123 0.000 1.356 199 H CB -0.468 29.169 29.762 -0.207 0.000 1.401 199 H HN -0.034 nan 8.280 nan 0.000 0.524 200 V N 0.259 120.189 119.914 0.026 0.000 2.407 200 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 200 V C 2.583 178.688 176.094 0.019 0.000 1.055 200 V CA 1.202 63.498 62.300 -0.008 0.000 1.049 200 V CB -0.523 31.281 31.823 -0.031 0.000 0.662 200 V HN 0.200 nan 8.190 nan 0.000 0.455 201 V N 0.121 120.050 119.914 0.026 0.000 2.427 201 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 201 V C 2.640 178.762 176.094 0.048 0.000 1.051 201 V CA 1.870 64.191 62.300 0.035 0.000 1.048 201 V CB -0.950 30.893 31.823 0.033 0.000 0.666 201 V HN 0.555 nan 8.190 nan 0.000 0.456 202 A N 0.134 122.988 122.820 0.057 0.000 1.873 202 A HA -0.091 4.229 4.320 -0.001 0.000 0.215 202 A C 2.439 180.066 177.584 0.072 0.000 1.186 202 A CA 1.971 54.045 52.037 0.062 0.000 0.616 202 A CB -0.871 18.168 19.000 0.066 0.000 0.823 202 A HN 0.553 nan 8.150 nan 0.000 0.442 203 A N -0.352 122.514 122.820 0.076 0.000 1.978 203 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 203 A C 2.199 179.858 177.584 0.126 0.000 1.170 203 A CA 2.361 54.473 52.037 0.126 0.000 0.636 203 A CB -1.181 17.902 19.000 0.138 0.000 0.810 203 A HN 0.835 nan 8.150 nan 0.000 0.448 204 T N -3.141 111.468 114.554 0.092 0.000 3.122 204 T HA 0.439 4.788 4.350 -0.001 0.000 0.250 204 T C 0.571 175.313 174.700 0.070 0.000 1.067 204 T CA 0.313 62.465 62.100 0.087 0.000 0.966 204 T CB -0.581 68.330 68.868 0.072 0.000 1.002 204 T HN 0.673 nan 8.240 nan 0.000 0.542 205 L N 0.428 121.690 121.223 0.066 0.000 4.001 205 L HA -0.293 4.047 4.340 -0.001 0.000 0.413 205 L C 0.629 177.526 176.870 0.045 0.000 1.185 205 L CA 0.791 55.663 54.840 0.054 0.000 0.963 205 L CB -2.214 39.877 42.059 0.053 0.000 1.976 205 L HN 0.508 nan 8.230 nan 0.000 0.939 206 K N -1.976 118.450 120.400 0.043 0.000 3.341 206 K HA -0.205 4.114 4.320 -0.001 0.000 0.305 206 K C 0.466 177.087 176.600 0.034 0.000 1.270 206 K CA 1.169 57.477 56.287 0.035 0.000 0.897 206 K CB -1.286 31.232 32.500 0.031 0.000 1.264 206 K HN 0.564 nan 8.250 nan 0.000 0.468 207 N N 1.805 120.529 118.700 0.039 0.000 2.420 207 N HA 0.046 4.786 4.740 -0.001 0.000 0.262 207 N C 0.674 176.205 175.510 0.035 0.000 1.144 207 N CA 0.746 53.820 53.050 0.039 0.000 0.952 207 N CB 0.997 39.513 38.487 0.047 0.000 1.081 207 N HN 0.087 nan 8.380 nan 0.000 0.480 208 T N 4.513 119.084 114.554 0.028 0.000 2.622 208 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 208 T C 1.958 176.672 174.700 0.023 0.000 1.047 208 T CA 1.233 63.344 62.100 0.019 0.000 1.159 208 T CB -0.089 68.783 68.868 0.006 0.000 0.863 208 T HN 0.485 nan 8.240 nan 0.000 0.422 209 L N 0.756 122.000 121.223 0.035 0.000 2.083 209 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 209 L C 3.061 179.954 176.870 0.039 0.000 1.083 209 L CA 1.026 55.892 54.840 0.043 0.000 0.752 209 L CB -0.503 41.602 42.059 0.076 0.000 0.899 209 L HN 0.206 nan 8.230 nan 0.000 0.433 210 Q N -0.305 119.522 119.800 0.044 0.000 2.079 210 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 210 Q C 2.459 178.483 176.000 0.041 0.000 0.974 210 Q CA 1.641 57.474 55.803 0.049 0.000 0.840 210 Q CB -0.409 28.367 28.738 0.063 0.000 0.898 210 Q HN 0.535 nan 8.270 nan 0.000 0.430 211 A N 1.303 124.143 122.820 0.034 0.000 1.902 211 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 211 A C 2.361 179.948 177.584 0.006 0.000 1.181 211 A CA 1.937 53.987 52.037 0.022 0.000 0.623 211 A CB -0.700 18.313 19.000 0.021 0.000 0.818 211 A HN 0.361 nan 8.150 nan 0.000 0.443 212 A N -0.250 122.573 122.820 0.004 0.000 1.933 212 A HA 0.163 4.482 4.320 -0.001 0.000 0.218 212 A C 2.473 180.049 177.584 -0.013 0.000 1.175 212 A CA 2.091 54.122 52.037 -0.010 0.000 0.628 212 A CB -0.902 18.093 19.000 -0.009 0.000 0.814 212 A HN 1.018 nan 8.150 nan 0.000 0.444 213 A N -0.652 122.169 122.820 0.002 0.000 1.897 213 A HA 0.055 4.375 4.320 -0.001 0.000 0.215 213 A C 2.099 179.683 177.584 -0.001 0.000 1.181 213 A CA 1.589 53.627 52.037 0.002 0.000 0.620 213 A CB -0.590 18.422 19.000 0.021 0.000 0.821 213 A HN 0.603 nan 8.150 nan 0.000 0.443 214 L N -0.003 121.226 121.223 0.009 0.000 2.017 214 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 214 L C 2.614 179.462 176.870 -0.037 0.000 1.073 214 L CA 2.619 57.458 54.840 -0.001 0.000 0.745 214 L CB -0.916 41.149 42.059 0.011 0.000 0.894 214 L HN 0.360 nan 8.230 nan 0.000 0.432 215 S N -1.723 113.953 115.700 -0.040 0.000 2.370 215 S HA -0.210 4.260 4.470 -0.001 0.000 0.226 215 S C 1.893 176.447 174.600 -0.076 0.000 1.033 215 S CA 1.964 60.127 58.200 -0.062 0.000 1.011 215 S CB -0.449 62.717 63.200 -0.056 0.000 0.852 215 S HN 0.674 nan 8.310 nan 0.000 0.457 216 T N 2.072 116.584 114.554 -0.069 0.000 2.821 216 T HA 0.079 4.429 4.350 -0.001 0.000 0.267 216 T C 1.711 176.365 174.700 -0.076 0.000 1.046 216 T CA 1.357 63.404 62.100 -0.088 0.000 1.139 216 T CB -0.317 68.505 68.868 -0.077 0.000 0.871 216 T HN 0.397 nan 8.240 nan 0.000 0.454 217 I N 0.659 121.198 120.570 -0.053 0.000 2.226 217 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 217 I C 2.191 178.272 176.117 -0.060 0.000 1.100 217 I CA 1.167 62.441 61.300 -0.044 0.000 1.374 217 I CB -0.335 37.649 38.000 -0.026 0.000 1.057 217 I HN 0.192 nan 8.210 nan 0.000 0.413 218 L N -0.087 121.090 121.223 -0.077 0.000 2.027 218 L HA -0.181 4.159 4.340 -0.001 0.000 0.206 218 L C 2.687 179.494 176.870 -0.105 0.000 1.074 218 L CA 1.217 55.999 54.840 -0.098 0.000 0.745 218 L CB -0.651 41.339 42.059 -0.115 0.000 0.898 218 L HN 0.201 nan 8.230 nan 0.000 0.433 219 E N -0.010 120.122 120.200 -0.113 0.000 2.031 219 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 219 E C 2.264 178.790 176.600 -0.123 0.000 0.994 219 E CA 1.174 57.491 56.400 -0.138 0.000 0.800 219 E CB -0.182 29.427 29.700 -0.152 0.000 0.752 219 E HN 0.462 nan 8.360 nan 0.000 0.447 220 Q N -0.152 119.597 119.800 -0.086 0.000 2.230 220 Q HA -0.016 4.323 4.340 -0.001 0.000 0.202 220 Q C 2.141 178.210 176.000 0.114 0.000 0.963 220 Q CA 0.872 56.670 55.803 -0.009 0.000 0.866 220 Q CB -0.346 28.403 28.738 0.019 0.000 0.931 220 Q HN 0.254 nan 8.270 nan 0.000 0.452 221 T N 1.316 115.896 114.554 0.043 0.000 2.746 221 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 221 T C 1.866 176.596 174.700 0.050 0.000 1.039 221 T CA 1.308 63.441 62.100 0.053 0.000 1.142 221 T CB -0.163 68.683 68.868 -0.038 0.000 0.866 221 T HN 0.390 nan 8.240 nan 0.000 0.444 222 A N 1.914 124.705 122.820 -0.048 0.000 1.978 222 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 222 A C 2.246 179.748 177.584 -0.136 0.000 1.170 222 A CA 1.304 53.274 52.037 -0.112 0.000 0.636 222 A CB -0.560 18.316 19.000 -0.208 0.000 0.810 222 A HN 0.321 nan 8.150 nan 0.000 0.448 223 M N -1.515 117.991 119.600 -0.157 0.000 2.213 223 M HA -0.045 4.434 4.480 -0.001 0.000 0.263 223 M C 1.820 177.926 176.300 -0.323 0.000 1.062 223 M CA 1.100 56.209 55.300 -0.318 0.000 1.105 223 M CB -1.499 30.775 32.600 -0.543 0.000 1.385 223 M HN 0.453 nan 8.290 nan 0.000 0.417 224 F N 0.787 120.636 119.950 -0.168 0.000 2.146 224 F HA -0.142 4.385 4.527 -0.001 0.000 0.298 224 F C 2.577 178.337 175.800 -0.068 0.000 1.096 224 F CA 1.482 59.424 58.000 -0.096 0.000 1.275 224 F CB -0.634 38.336 39.000 -0.051 0.000 1.008 224 F HN 0.268 nan 8.300 nan 0.000 0.480 225 E N 0.024 120.279 120.200 0.093 0.000 2.150 225 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 225 E C 1.988 178.595 176.600 0.013 0.000 0.985 225 E CA 0.988 57.417 56.400 0.049 0.000 0.814 225 E CB -0.130 29.585 29.700 0.025 0.000 0.752 225 E HN 0.372 nan 8.360 nan 0.000 0.466 226 M N -1.189 118.384 119.600 -0.045 0.000 2.595 226 M HA 0.111 4.590 4.480 -0.001 0.000 0.248 226 M C 1.301 177.580 176.300 -0.035 0.000 1.119 226 M CA 0.812 56.087 55.300 -0.042 0.000 1.079 226 M CB 0.838 33.366 32.600 -0.120 0.000 1.472 226 M HN 0.347 nan 8.290 nan 0.000 0.501 227 G N 0.235 109.002 108.800 -0.054 0.000 2.179 227 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 227 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 227 G C 0.447 175.291 174.900 -0.094 0.000 0.977 227 G CA 0.519 45.592 45.100 -0.045 0.000 0.641 227 G HN 0.398 nan 8.290 nan 0.000 0.533 228 D N 0.507 120.799 120.400 -0.180 0.000 2.178 228 D HA 0.145 4.785 4.640 -0.001 0.000 0.201 228 D C 2.265 178.394 176.300 -0.286 0.000 0.980 228 D CA 1.501 55.374 54.000 -0.212 0.000 0.842 228 D CB -0.271 40.354 40.800 -0.292 0.000 0.948 228 D HN 0.837 nan 8.370 nan 0.000 0.472 229 A N 0.501 122.987 122.820 -0.556 0.000 2.797 229 A HA 0.352 4.672 4.320 -0.001 0.000 0.287 229 A C 0.112 177.486 177.584 -0.351 0.000 1.369 229 A CA -0.266 51.386 52.037 -0.640 0.000 0.968 229 A CB 0.108 18.145 19.000 -1.604 0.000 1.069 229 A HN -0.048 nan 8.150 nan 0.000 0.571 230 V N -0.359 119.498 119.914 -0.095 0.000 2.483 230 V HA 0.675 4.795 4.120 -0.001 0.000 0.295 230 V C 1.248 177.397 176.094 0.092 0.000 1.035 230 V CA 0.480 62.794 62.300 0.024 0.000 0.896 230 V CB 0.759 32.601 31.823 0.032 0.000 0.986 230 V HN 1.105 nan 8.190 nan 0.000 0.447 231 G N 4.527 113.394 108.800 0.111 0.000 2.565 231 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.295 231 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.295 231 G C 1.210 176.164 174.900 0.090 0.000 1.165 231 G CA 0.571 45.730 45.100 0.098 0.000 0.977 231 G HN 1.522 nan 8.290 nan 0.000 0.546 232 A N -1.059 121.763 122.820 0.004 0.000 1.940 232 A HA 0.304 4.624 4.320 -0.001 0.000 0.219 232 A C 1.971 179.410 177.584 -0.242 0.000 1.176 232 A CA 2.458 54.397 52.037 -0.164 0.000 0.631 232 A CB -0.350 18.438 19.000 -0.353 0.000 0.814 232 A HN 0.909 nan 8.150 nan 0.000 0.446 233 F N -0.517 119.505 119.950 0.120 0.000 2.639 233 F HA 0.231 4.758 4.527 -0.001 0.000 0.300 233 F C 1.648 177.547 175.800 0.165 0.000 1.109 233 F CA 0.068 58.158 58.000 0.151 0.000 1.335 233 F CB -0.014 39.123 39.000 0.228 0.000 1.014 233 F HN 0.357 nan 8.300 nan 0.000 0.537 234 E N 1.320 121.656 120.200 0.227 0.000 2.058 234 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 234 E C 2.478 179.140 176.600 0.103 0.000 0.997 234 E CA 1.464 57.974 56.400 0.183 0.000 0.801 234 E CB 0.032 29.921 29.700 0.316 0.000 0.746 234 E HN 0.404 nan 8.360 nan 0.000 0.450 235 R N 0.141 120.547 120.500 -0.157 0.000 2.096 235 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 235 R C 2.541 178.774 176.300 -0.113 0.000 1.127 235 R CA 1.577 57.404 56.100 -0.453 0.000 0.968 235 R CB -0.266 29.513 30.300 -0.867 0.000 0.861 235 R HN 0.298 nan 8.270 nan 0.000 0.440 236 M N 0.200 119.816 119.600 0.026 0.000 2.117 236 M HA -0.193 4.287 4.480 -0.001 0.000 0.262 236 M C 1.474 177.808 176.300 0.056 0.000 1.065 236 M CA 1.857 57.198 55.300 0.069 0.000 1.114 236 M CB -0.660 32.035 32.600 0.159 0.000 1.361 236 M HN 0.328 nan 8.290 nan 0.000 0.408 237 H N 0.503 119.668 119.070 0.158 0.000 2.321 237 H HA -0.068 4.488 4.556 -0.001 0.000 0.300 237 H C 2.319 177.712 175.328 0.109 0.000 1.087 237 H CA 1.834 57.937 56.048 0.092 0.000 1.319 237 H CB -0.501 29.232 29.762 -0.048 0.000 1.379 237 H HN 0.423 nan 8.280 nan 0.000 0.501 238 L N 0.422 121.791 121.223 0.244 0.000 2.046 238 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 238 L C 2.689 179.647 176.870 0.147 0.000 1.077 238 L CA 0.811 55.774 54.840 0.205 0.000 0.747 238 L CB -0.442 41.728 42.059 0.186 0.000 0.896 238 L HN 0.159 nan 8.230 nan 0.000 0.432 239 L N -0.642 120.667 121.223 0.143 0.000 2.141 239 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 239 L C 2.647 179.683 176.870 0.278 0.000 1.094 239 L CA 1.162 56.145 54.840 0.238 0.000 0.763 239 L CB -1.006 41.174 42.059 0.202 0.000 0.908 239 L HN 0.310 nan 8.230 nan 0.000 0.437 240 G N 0.294 109.223 108.800 0.216 0.000 2.421 240 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.216 240 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.216 240 G C 1.559 176.483 174.900 0.040 0.000 1.171 240 G CA 0.783 46.004 45.100 0.201 0.000 0.775 240 G HN 0.237 nan 8.290 nan 0.000 0.543 241 L N 1.532 122.758 121.223 0.006 0.000 1.989 241 L HA 0.057 4.397 4.340 -0.001 0.000 0.211 241 L C 3.010 179.879 176.870 -0.001 0.000 1.071 241 L CA 2.485 57.319 54.840 -0.011 0.000 0.749 241 L CB -0.890 41.185 42.059 0.027 0.000 0.890 241 L HN 0.233 nan 8.230 nan 0.000 0.431 242 A N -1.441 121.388 122.820 0.014 0.000 1.858 242 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 242 A C 2.144 179.621 177.584 -0.180 0.000 1.190 242 A CA 2.081 54.060 52.037 -0.097 0.000 0.617 242 A CB -1.157 17.758 19.000 -0.141 0.000 0.827 242 A HN 0.594 nan 8.150 nan 0.000 0.443 243 Y N -1.033 119.270 120.300 0.005 0.000 2.314 243 Y HA -0.034 4.516 4.550 -0.001 0.000 0.294 243 Y C 2.644 178.516 175.900 -0.047 0.000 1.119 243 Y CA 1.558 59.639 58.100 -0.031 0.000 1.179 243 Y CB -0.077 38.358 38.460 -0.042 0.000 1.025 243 Y HN 0.427 nan 8.280 nan 0.000 0.541 244 Q N -0.857 119.005 119.800 0.103 0.000 2.250 244 Q HA 0.030 4.370 4.340 -0.001 0.000 0.200 244 Q C 2.022 178.016 176.000 -0.009 0.000 0.941 244 Q CA 1.038 56.861 55.803 0.033 0.000 0.872 244 Q CB 0.025 28.789 28.738 0.044 0.000 0.965 244 Q HN 0.491 nan 8.270 nan 0.000 0.480 245 G N -0.437 108.351 108.800 -0.020 0.000 2.743 245 G HA2 0.093 4.053 3.960 -0.001 0.000 0.206 245 G HA3 0.093 4.053 3.960 -0.001 0.000 0.206 245 G C 0.963 175.849 174.900 -0.022 0.000 1.115 245 G CA -0.145 44.937 45.100 -0.030 0.000 0.782 245 G HN 0.192 nan 8.290 nan 0.000 0.524 246 M N 0.546 120.125 119.600 -0.035 0.000 2.496 246 M HA 0.289 4.768 4.480 -0.001 0.000 0.330 246 M C 0.677 176.951 176.300 -0.042 0.000 1.133 246 M CA -0.314 54.966 55.300 -0.034 0.000 0.964 246 M CB 0.519 33.093 32.600 -0.043 0.000 1.401 246 M HN 0.105 nan 8.290 nan 0.000 0.520 247 N N 2.074 120.747 118.700 -0.045 0.000 2.727 247 N HA -0.157 4.583 4.740 -0.001 0.000 0.249 247 N C -0.352 175.090 175.510 -0.113 0.000 1.048 247 N CA 0.709 53.730 53.050 -0.050 0.000 0.714 247 N CB -0.598 37.889 38.487 -0.000 0.000 0.959 247 N HN 0.559 nan 8.380 nan 0.000 0.544 248 A N 0.508 123.190 122.820 -0.231 0.000 2.531 248 A HA 0.302 4.622 4.320 -0.001 0.000 0.236 248 A C 1.091 178.520 177.584 -0.258 0.000 1.062 248 A CA 0.785 52.608 52.037 -0.357 0.000 0.760 248 A CB 0.128 18.575 19.000 -0.923 0.000 0.995 248 A HN 0.583 nan 8.150 nan 0.000 0.501 249 D N 0.028 120.397 120.400 -0.051 0.000 3.077 249 D HA -0.215 4.425 4.640 -0.001 0.000 0.217 249 D C 0.495 176.620 176.300 -0.291 0.000 1.162 249 D CA 1.823 55.832 54.000 0.016 0.000 0.943 249 D CB -1.469 39.408 40.800 0.129 0.000 1.122 249 D HN 0.885 nan 8.370 nan 0.000 0.413 250 N N -1.596 116.741 118.700 -0.606 0.000 2.708 250 N HA -0.244 4.495 4.740 -0.001 0.000 0.251 250 N C 0.883 176.250 175.510 -0.239 0.000 1.123 250 N CA 0.992 53.633 53.050 -0.682 0.000 0.739 250 N CB -1.011 36.812 38.487 -1.107 0.000 1.113 250 N HN 0.417 nan 8.380 nan 0.000 0.561 251 L N -0.521 120.618 121.223 -0.141 0.000 2.027 251 L HA 0.028 4.368 4.340 -0.001 0.000 0.206 251 L C 1.962 178.801 176.870 -0.051 0.000 1.074 251 L CA 1.717 56.504 54.840 -0.089 0.000 0.745 251 L CB -0.750 41.241 42.059 -0.112 0.000 0.898 251 L HN 0.139 nan 8.230 nan 0.000 0.433 252 V N -0.466 119.429 119.914 -0.032 0.000 2.287 252 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 252 V C 2.371 178.464 176.094 -0.001 0.000 1.053 252 V CA 2.250 64.537 62.300 -0.023 0.000 1.027 252 V CB -0.879 30.936 31.823 -0.013 0.000 0.646 252 V HN 0.513 nan 8.190 nan 0.000 0.447 253 F N 1.267 121.145 119.950 -0.119 0.000 2.095 253 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 253 F C 2.189 177.933 175.800 -0.092 0.000 1.104 253 F CA 2.147 60.083 58.000 -0.106 0.000 1.232 253 F CB -0.297 38.619 39.000 -0.139 0.000 0.987 253 F HN 0.213 nan 8.300 nan 0.000 0.475 254 D N 0.076 120.567 120.400 0.151 0.000 2.183 254 D HA -0.090 4.549 4.640 -0.001 0.000 0.203 254 D C 2.417 178.713 176.300 -0.007 0.000 0.969 254 D CA 1.001 55.050 54.000 0.082 0.000 0.842 254 D CB -0.324 40.503 40.800 0.046 0.000 0.957 254 D HN 0.310 nan 8.370 nan 0.000 0.484 255 L N 0.066 121.273 121.223 -0.027 0.000 2.046 255 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 255 L C 2.466 179.297 176.870 -0.064 0.000 1.077 255 L CA 0.619 55.439 54.840 -0.034 0.000 0.747 255 L CB -0.378 41.664 42.059 -0.027 0.000 0.896 255 L HN -0.060 nan 8.230 nan 0.000 0.432 256 V N -0.030 119.813 119.914 -0.119 0.000 2.427 256 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 256 V C 2.571 178.559 176.094 -0.177 0.000 1.051 256 V CA 1.769 63.974 62.300 -0.159 0.000 1.048 256 V CB -0.485 31.197 31.823 -0.235 0.000 0.666 256 V HN 0.423 nan 8.190 nan 0.000 0.456 257 K N 0.393 120.664 120.400 -0.216 0.000 2.057 257 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 257 K C 2.091 178.648 176.600 -0.071 0.000 1.049 257 K CA 1.594 57.785 56.287 -0.159 0.000 0.931 257 K CB -0.303 32.138 32.500 -0.098 0.000 0.714 257 K HN 0.441 nan 8.250 nan 0.000 0.440 258 A N 0.697 123.490 122.820 -0.045 0.000 2.066 258 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 258 A C 1.326 178.899 177.584 -0.019 0.000 1.157 258 A CA 1.142 53.168 52.037 -0.019 0.000 0.670 258 A CB -0.105 18.893 19.000 -0.003 0.000 0.804 258 A HN 0.376 nan 8.150 nan 0.000 0.453 259 N N -1.117 117.565 118.700 -0.031 0.000 2.171 259 N HA 0.042 4.781 4.740 -0.001 0.000 0.212 259 N C 1.530 177.023 175.510 -0.028 0.000 1.184 259 N CA 0.729 53.767 53.050 -0.019 0.000 0.888 259 N CB 0.530 39.012 38.487 -0.007 0.000 1.038 259 N HN 0.407 nan 8.380 nan 0.000 0.517 260 G N 1.412 110.183 108.800 -0.048 0.000 2.408 260 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 260 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 260 G C 1.665 176.545 174.900 -0.034 0.000 1.150 260 G CA 0.594 45.662 45.100 -0.053 0.000 0.776 260 G HN 0.161 nan 8.290 nan 0.000 0.542 261 K N -0.114 120.270 120.400 -0.027 0.000 2.116 261 K HA 0.026 4.345 4.320 -0.001 0.000 0.203 261 K C 1.538 178.132 176.600 -0.010 0.000 1.052 261 K CA 1.131 57.408 56.287 -0.017 0.000 0.952 261 K CB 0.103 32.596 32.500 -0.013 0.000 0.729 261 K HN 0.344 nan 8.250 nan 0.000 0.446 262 E N -0.847 119.349 120.200 -0.007 0.000 2.702 262 E HA 0.102 4.452 4.350 -0.001 0.000 0.225 262 E C 0.204 176.804 176.600 0.001 0.000 0.942 262 E CA -0.381 56.017 56.400 -0.002 0.000 1.210 262 E CB 1.352 31.052 29.700 -0.000 0.000 1.143 262 E HN 0.133 nan 8.360 nan 0.000 0.544 263 G N 1.229 110.029 108.800 -0.000 0.000 2.580 263 G HA2 0.417 4.377 3.960 -0.001 0.000 0.278 263 G HA3 0.417 4.377 3.960 -0.001 0.000 0.278 263 G C 0.162 175.070 174.900 0.013 0.000 1.212 263 G CA 0.125 45.229 45.100 0.007 0.000 0.939 263 G HN 0.061 nan 8.290 nan 0.000 0.513 264 T N -3.711 110.857 114.554 0.024 0.000 2.838 264 T HA 0.386 4.735 4.350 -0.001 0.000 0.292 264 T C 1.170 175.903 174.700 0.055 0.000 1.113 264 T CA -0.195 61.924 62.100 0.033 0.000 1.008 264 T CB 1.276 70.161 68.868 0.028 0.000 1.259 264 T HN 0.240 nan 8.240 nan 0.000 0.520 265 V N 1.207 121.166 119.914 0.075 0.000 2.282 265 V HA -0.063 4.056 4.120 -0.001 0.000 0.249 265 V C 2.917 179.084 176.094 0.122 0.000 1.057 265 V CA 2.674 65.051 62.300 0.127 0.000 1.032 265 V CB -1.483 30.434 31.823 0.157 0.000 0.645 265 V HN 1.111 nan 8.190 nan 0.000 0.447 266 G N 0.019 108.866 108.800 0.078 0.000 2.422 266 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 266 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 266 G C 1.842 176.772 174.900 0.051 0.000 1.146 266 G CA 1.390 46.523 45.100 0.056 0.000 0.769 266 G HN 0.666 nan 8.290 nan 0.000 0.547 267 S N -0.017 115.712 115.700 0.049 0.000 2.406 267 S HA -0.009 4.460 4.470 -0.001 0.000 0.228 267 S C 2.244 176.875 174.600 0.052 0.000 1.020 267 S CA 1.139 59.363 58.200 0.040 0.000 0.965 267 S CB -0.192 63.025 63.200 0.029 0.000 0.798 267 S HN 0.088 nan 8.310 nan 0.000 0.488 268 V N 2.171 122.130 119.914 0.074 0.000 2.358 268 V HA -0.087 4.033 4.120 -0.001 0.000 0.246 268 V C 2.436 178.609 176.094 0.131 0.000 1.047 268 V CA 1.669 64.026 62.300 0.096 0.000 1.035 268 V CB -0.754 31.139 31.823 0.117 0.000 0.658 268 V HN 0.479 nan 8.190 nan 0.000 0.452 269 I N 0.611 121.262 120.570 0.136 0.000 2.151 269 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 269 I C 2.675 178.818 176.117 0.043 0.000 1.080 269 I CA 1.766 63.101 61.300 0.059 0.000 1.339 269 I CB -0.599 37.362 38.000 -0.066 0.000 1.039 269 I HN 0.308 nan 8.210 nan 0.000 0.409 270 A N 0.305 123.146 122.820 0.035 0.000 1.902 270 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 270 A C 1.941 179.543 177.584 0.030 0.000 1.181 270 A CA 2.186 54.237 52.037 0.022 0.000 0.623 270 A CB -0.607 18.407 19.000 0.023 0.000 0.818 270 A HN 0.361 nan 8.150 nan 0.000 0.443 271 D N -0.353 120.073 120.400 0.043 0.000 2.144 271 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 271 D C 1.865 178.202 176.300 0.062 0.000 0.978 271 D CA 0.739 54.766 54.000 0.045 0.000 0.833 271 D CB -0.289 40.535 40.800 0.040 0.000 0.961 271 D HN 0.309 nan 8.370 nan 0.000 0.470 272 L N 0.823 122.097 121.223 0.086 0.000 2.056 272 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 272 L C 2.069 179.028 176.870 0.149 0.000 1.078 272 L CA 1.095 56.007 54.840 0.118 0.000 0.749 272 L CB -0.601 41.547 42.059 0.148 0.000 0.901 272 L HN -0.083 nan 8.230 nan 0.000 0.433 273 V N 0.523 120.497 119.914 0.100 0.000 2.332 273 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 273 V C 2.632 178.710 176.094 -0.028 0.000 1.055 273 V CA 1.974 64.286 62.300 0.019 0.000 1.038 273 V CB -0.595 31.158 31.823 -0.116 0.000 0.651 273 V HN 0.520 nan 8.190 nan 0.000 0.450 274 E N 0.297 120.497 120.200 0.000 0.000 2.049 274 E HA -0.346 4.004 4.350 -0.001 0.000 0.198 274 E C 2.384 179.017 176.600 0.054 0.000 1.007 274 E CA 2.054 58.464 56.400 0.017 0.000 0.809 274 E CB -0.108 29.609 29.700 0.028 0.000 0.749 274 E HN 0.405 nan 8.360 nan 0.000 0.450 275 R N 0.490 121.047 120.500 0.096 0.000 2.092 275 R HA -0.042 4.297 4.340 -0.001 0.000 0.231 275 R C 1.971 178.403 176.300 0.220 0.000 1.119 275 R CA 1.695 57.883 56.100 0.146 0.000 0.970 275 R CB -0.749 29.634 30.300 0.139 0.000 0.864 275 R HN 0.215 nan 8.270 nan 0.000 0.440 276 A N 0.538 123.503 122.820 0.241 0.000 1.933 276 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 276 A C 2.060 179.654 177.584 0.016 0.000 1.175 276 A CA 1.450 53.579 52.037 0.153 0.000 0.628 276 A CB -0.693 18.467 19.000 0.267 0.000 0.814 276 A HN 0.371 nan 8.150 nan 0.000 0.444 277 L N 0.224 121.449 121.223 0.004 0.000 2.017 277 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 277 L C 2.396 179.282 176.870 0.027 0.000 1.073 277 L CA 2.648 57.486 54.840 -0.004 0.000 0.745 277 L CB -0.563 41.491 42.059 -0.008 0.000 0.894 277 L HN 0.626 nan 8.230 nan 0.000 0.432 278 E N -0.779 119.450 120.200 0.049 0.000 2.118 278 E HA -0.264 4.086 4.350 -0.001 0.000 0.195 278 E C 1.025 177.662 176.600 0.061 0.000 0.992 278 E CA 1.667 58.102 56.400 0.057 0.000 0.804 278 E CB -0.105 29.636 29.700 0.068 0.000 0.741 278 E HN 0.553 nan 8.360 nan 0.000 0.458 279 D N -0.912 119.534 120.400 0.076 0.000 2.349 279 D HA 0.082 4.721 4.640 -0.001 0.000 0.224 279 D C 1.037 177.341 176.300 0.006 0.000 1.029 279 D CA 0.944 54.985 54.000 0.069 0.000 0.879 279 D CB 0.408 41.301 40.800 0.155 0.000 0.906 279 D HN 0.419 nan 8.370 nan 0.000 0.528 280 G N 0.251 109.044 108.800 -0.011 0.000 2.143 280 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.248 280 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.248 280 G C 1.212 176.070 174.900 -0.069 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 0.616 120.449 119.914 -0.135 0.000 2.488 281 V HA 0.205 4.324 4.120 -0.001 0.000 0.246 281 V C 1.688 177.719 176.094 -0.105 0.000 1.046 281 V CA 1.996 64.182 62.300 -0.190 0.000 1.053 281 V CB -0.339 31.199 31.823 -0.474 0.000 0.679 281 V HN 0.769 nan 8.190 nan 0.000 0.458 282 I N -1.013 119.496 120.570 -0.101 0.000 3.067 282 I HA 0.739 4.908 4.170 -0.001 0.000 0.312 282 I C -0.802 175.304 176.117 -0.019 0.000 1.073 282 I CA -1.040 60.191 61.300 -0.115 0.000 1.016 282 I CB 2.366 40.197 38.000 -0.281 0.000 1.227 282 I HN 0.155 nan 8.210 nan 0.000 0.456 283 K N 1.635 122.056 120.400 0.035 0.000 2.575 283 K HA 0.581 4.901 4.320 -0.001 0.000 0.279 283 K C -1.821 174.794 176.600 0.025 0.000 0.969 283 K CA -0.988 55.335 56.287 0.059 0.000 0.868 283 K CB 1.970 34.466 32.500 -0.007 0.000 1.457 283 K HN 0.390 nan 8.250 nan 0.000 0.426 284 V N 2.295 122.158 119.914 -0.085 0.000 2.470 284 V HA -0.002 4.117 4.120 -0.001 0.000 0.276 284 V C 1.310 177.284 176.094 -0.200 0.000 1.040 284 V CA 0.216 62.319 62.300 -0.328 0.000 1.008 284 V CB 0.706 32.324 31.823 -0.342 0.000 0.990 284 V HN 1.008 nan 8.190 nan 0.000 0.477 285 E N 4.496 124.575 120.200 -0.202 0.000 2.140 285 E HA 0.054 4.403 4.350 -0.001 0.000 0.191 285 E C 0.807 177.338 176.600 -0.115 0.000 0.973 285 E CA 0.536 56.859 56.400 -0.128 0.000 0.829 285 E CB 0.441 30.076 29.700 -0.108 0.000 0.781 285 E HN 0.641 nan 8.360 nan 0.000 0.466 286 K N 0.148 120.466 120.400 -0.136 0.000 2.546 286 K HA 0.164 4.483 4.320 -0.001 0.000 0.264 286 K C -1.646 174.890 176.600 -0.106 0.000 0.937 286 K CA -0.673 55.559 56.287 -0.092 0.000 0.833 286 K CB 1.751 34.217 32.500 -0.057 0.000 1.378 286 K HN -0.158 nan 8.250 nan 0.000 0.432 287 E N 4.079 124.237 120.200 -0.070 0.000 2.151 287 E HA 0.285 4.635 4.350 -0.001 0.000 0.275 287 E C -0.183 176.416 176.600 -0.001 0.000 0.936 287 E CA -0.421 55.950 56.400 -0.048 0.000 0.777 287 E CB 1.586 31.256 29.700 -0.050 0.000 1.108 287 E HN 0.477 nan 8.360 nan 0.000 0.401 288 L N 0.620 121.875 121.223 0.054 0.000 2.994 288 L HA 0.353 4.692 4.340 -0.001 0.000 0.198 288 L C 0.673 177.576 176.870 0.055 0.000 1.530 288 L CA -0.681 54.194 54.840 0.058 0.000 1.565 288 L CB 0.296 42.406 42.059 0.086 0.000 2.470 288 L HN 0.304 nan 8.230 nan 0.000 0.564 289 T N 0.649 115.231 114.554 0.047 0.000 2.727 289 T HA 0.067 4.416 4.350 -0.001 0.000 0.295 289 T C -0.597 174.149 174.700 0.075 0.000 0.915 289 T CA -0.174 61.950 62.100 0.040 0.000 1.066 289 T CB -0.139 68.739 68.868 0.016 0.000 0.891 289 T HN 0.504 nan 8.240 nan 0.000 0.516 290 D N 2.150 122.588 120.400 0.064 0.000 2.697 290 D HA -0.217 4.423 4.640 -0.001 0.000 0.235 290 D C -0.604 175.789 176.300 0.154 0.000 1.167 290 D CA 1.127 55.171 54.000 0.074 0.000 0.656 290 D CB -1.081 39.755 40.800 0.061 0.000 1.025 290 D HN 0.740 nan 8.370 nan 0.000 0.419 291 Y N -0.564 119.720 120.300 -0.026 0.000 2.314 291 Y HA 0.232 4.781 4.550 -0.001 0.000 0.317 291 Y C -1.104 174.751 175.900 -0.075 0.000 1.234 291 Y CA -0.902 57.183 58.100 -0.025 0.000 1.111 291 Y CB 1.036 39.493 38.460 -0.005 0.000 1.283 291 Y HN -0.225 nan 8.280 nan 0.000 0.418 292 K N 5.228 125.341 120.400 -0.478 0.000 2.227 292 K HA 0.572 4.892 4.320 -0.001 0.000 0.280 292 K C -1.075 175.142 176.600 -0.638 0.000 1.041 292 K CA -0.801 55.176 56.287 -0.516 0.000 0.905 292 K CB 1.584 33.712 32.500 -0.621 0.000 1.068 292 K HN 0.383 nan 8.250 nan 0.000 0.470 293 V N 5.004 124.697 119.914 -0.368 0.000 2.364 293 V HA 0.160 4.280 4.120 -0.001 0.000 0.272 293 V C -0.553 175.313 176.094 -0.380 0.000 1.036 293 V CA -0.732 61.445 62.300 -0.205 0.000 0.880 293 V CB -0.287 31.517 31.823 -0.033 0.000 0.991 293 V HN 0.547 nan 8.190 nan 0.000 0.460 294 Y N 2.788 122.978 120.300 -0.183 0.000 2.301 294 Y HA 0.663 5.212 4.550 -0.001 0.000 0.325 294 Y C 0.967 176.721 175.900 -0.243 0.000 1.203 294 Y CA 0.237 58.197 58.100 -0.233 0.000 1.255 294 Y CB 1.494 39.756 38.460 -0.331 0.000 1.232 294 Y HN 0.714 nan 8.280 nan 0.000 0.501 295 G N -0.023 108.729 108.800 -0.080 0.000 2.658 295 G HA2 0.560 4.520 3.960 -0.001 0.000 0.292 295 G HA3 0.560 4.520 3.960 -0.001 0.000 0.292 295 G C -1.435 173.380 174.900 -0.141 0.000 1.320 295 G CA -0.778 44.248 45.100 -0.123 0.000 0.933 295 G HN 0.522 nan 8.290 nan 0.000 0.476 296 T N -1.075 113.400 114.554 -0.133 0.000 2.916 296 T HA 0.432 4.782 4.350 -0.001 0.000 0.305 296 T C -0.745 173.924 174.700 -0.052 0.000 1.119 296 T CA -0.600 61.442 62.100 -0.097 0.000 1.008 296 T CB 1.845 70.654 68.868 -0.099 0.000 1.129 296 T HN 0.274 nan 8.240 nan 0.000 0.480 297 D N 2.106 122.486 120.400 -0.034 0.000 2.349 297 D HA 0.177 4.816 4.640 -0.001 0.000 0.214 297 D C -0.259 176.039 176.300 -0.004 0.000 1.063 297 D CA 0.218 54.206 54.000 -0.020 0.000 0.847 297 D CB 0.547 41.336 40.800 -0.018 0.000 0.933 297 D HN 0.493 nan 8.370 nan 0.000 0.513 298 D N 0.599 121.005 120.400 0.009 0.000 2.472 298 D HA 0.128 4.768 4.640 -0.001 0.000 0.248 298 D C 1.169 177.521 176.300 0.086 0.000 1.271 298 D CA -0.320 53.699 54.000 0.030 0.000 0.888 298 D CB 0.446 41.253 40.800 0.012 0.000 1.337 298 D HN -0.113 nan 8.370 nan 0.000 0.526 299 L N 1.632 122.916 121.223 0.101 0.000 2.042 299 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 299 L C 2.474 179.487 176.870 0.239 0.000 1.076 299 L CA 1.696 56.658 54.840 0.205 0.000 0.749 299 L CB -0.160 41.981 42.059 0.136 0.000 0.893 299 L HN 0.415 nan 8.230 nan 0.000 0.432 300 A N -0.858 122.055 122.820 0.155 0.000 1.933 300 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 300 A C 2.201 179.815 177.584 0.050 0.000 1.175 300 A CA 2.070 54.173 52.037 0.111 0.000 0.628 300 A CB -0.427 18.611 19.000 0.064 0.000 0.814 300 A HN 0.383 nan 8.150 nan 0.000 0.444 301 M N -1.210 118.413 119.600 0.038 0.000 2.236 301 M HA 0.011 4.490 4.480 -0.001 0.000 0.266 301 M C 1.868 178.135 176.300 -0.056 0.000 1.070 301 M CA 1.107 56.389 55.300 -0.030 0.000 1.137 301 M CB -0.533 32.022 32.600 -0.075 0.000 1.378 301 M HN 0.697 nan 8.290 nan 0.000 0.426 302 W N 0.745 121.971 121.300 -0.124 0.000 2.335 302 W HA -0.307 4.353 4.660 -0.001 0.000 0.311 302 W C 1.720 178.225 176.519 -0.023 0.000 1.213 302 W CA 1.968 59.252 57.345 -0.102 0.000 1.274 302 W CB -0.810 28.612 29.460 -0.064 0.000 1.148 302 W HN 0.422 nan 8.180 nan 0.000 0.498 303 N N 1.034 119.554 118.700 -0.300 0.000 2.104 303 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 303 N C 2.000 177.267 175.510 -0.404 0.000 1.024 303 N CA 2.832 55.593 53.050 -0.481 0.000 0.853 303 N CB -0.742 37.549 38.487 -0.328 0.000 1.008 303 N HN 0.131 nan 8.380 nan 0.000 0.424 304 A N -0.762 121.944 122.820 -0.190 0.000 1.902 304 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 304 A C 1.940 179.446 177.584 -0.129 0.000 1.181 304 A CA 1.152 53.148 52.037 -0.068 0.000 0.623 304 A CB -1.070 17.927 19.000 -0.006 0.000 0.818 304 A HN 0.458 nan 8.150 nan 0.000 0.443 305 Y N -0.165 119.876 120.300 -0.432 0.000 2.200 305 Y HA -0.049 4.501 4.550 -0.001 0.000 0.290 305 Y C 2.918 178.593 175.900 -0.375 0.000 1.137 305 Y CA 0.619 58.494 58.100 -0.376 0.000 1.163 305 Y CB -0.703 37.584 38.460 -0.288 0.000 0.988 305 Y HN 0.325 nan 8.280 nan 0.000 0.518 306 A N -0.379 122.135 122.820 -0.510 0.000 1.969 306 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 306 A C 2.439 179.898 177.584 -0.209 0.000 1.169 306 A CA 1.485 53.244 52.037 -0.463 0.000 0.635 306 A CB -1.112 17.323 19.000 -0.942 0.000 0.810 306 A HN 0.373 nan 8.150 nan 0.000 0.445 307 A N 0.035 122.716 122.820 -0.232 0.000 1.902 307 A HA 0.144 4.463 4.320 -0.001 0.000 0.217 307 A C 2.479 179.993 177.584 -0.117 0.000 1.181 307 A CA 2.033 53.997 52.037 -0.121 0.000 0.623 307 A CB -0.941 18.086 19.000 0.045 0.000 0.818 307 A HN 1.010 nan 8.150 nan 0.000 0.443 308 A N -0.479 122.287 122.820 -0.090 0.000 1.902 308 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 308 A C 2.416 179.920 177.584 -0.133 0.000 1.181 308 A CA 1.848 53.837 52.037 -0.079 0.000 0.623 308 A CB -1.388 17.575 19.000 -0.062 0.000 0.818 308 A HN 0.744 nan 8.150 nan 0.000 0.443 309 G N -0.050 108.672 108.800 -0.131 0.000 2.442 309 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.219 309 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.219 309 G C 1.494 176.090 174.900 -0.506 0.000 1.141 309 G CA 1.278 46.310 45.100 -0.112 0.000 0.763 309 G HN 0.533 nan 8.290 nan 0.000 0.554 310 L N 0.125 120.824 121.223 -0.873 0.000 2.017 310 L HA 0.047 4.387 4.340 -0.001 0.000 0.208 310 L C 2.670 179.253 176.870 -0.478 0.000 1.073 310 L CA 2.509 56.657 54.840 -1.153 0.000 0.745 310 L CB -0.454 41.157 42.059 -0.747 0.000 0.894 310 L HN 0.264 nan 8.230 nan 0.000 0.432 311 M N -0.046 119.385 119.600 -0.282 0.000 2.108 311 M HA -0.133 4.347 4.480 -0.001 0.000 0.261 311 M C 2.156 178.378 176.300 -0.130 0.000 1.066 311 M CA 2.131 57.339 55.300 -0.153 0.000 1.107 311 M CB -0.726 31.816 32.600 -0.096 0.000 1.356 311 M HN 0.337 nan 8.290 nan 0.000 0.406 312 A N -0.444 122.292 122.820 -0.139 0.000 1.930 312 A HA 0.095 4.414 4.320 -0.001 0.000 0.217 312 A C 2.359 179.894 177.584 -0.081 0.000 1.175 312 A CA 1.876 53.855 52.037 -0.098 0.000 0.627 312 A CB -1.365 17.589 19.000 -0.077 0.000 0.815 312 A HN 0.648 nan 8.150 nan 0.000 0.443 313 A N -1.036 121.718 122.820 -0.109 0.000 1.930 313 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 313 A C 2.283 179.850 177.584 -0.028 0.000 1.175 313 A CA 2.205 54.221 52.037 -0.035 0.000 0.627 313 A CB -1.145 17.866 19.000 0.019 0.000 0.815 313 A HN 0.417 nan 8.150 nan 0.000 0.443 314 T N 0.017 114.532 114.554 -0.065 0.000 2.708 314 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 314 T C 1.952 176.640 174.700 -0.020 0.000 1.037 314 T CA 1.812 63.895 62.100 -0.028 0.000 1.146 314 T CB -0.299 68.547 68.868 -0.036 0.000 0.865 314 T HN 0.449 nan 8.240 nan 0.000 0.435 315 M N 0.421 119.998 119.600 -0.039 0.000 2.117 315 M HA -0.078 4.401 4.480 -0.001 0.000 0.262 315 M C 2.429 178.708 176.300 -0.034 0.000 1.065 315 M CA 1.226 56.502 55.300 -0.039 0.000 1.114 315 M CB -0.461 32.103 32.600 -0.060 0.000 1.361 315 M HN 0.083 nan 8.290 nan 0.000 0.408 316 V N 0.508 120.402 119.914 -0.032 0.000 2.358 316 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 316 V C 2.061 178.153 176.094 -0.004 0.000 1.047 316 V CA 1.930 64.217 62.300 -0.022 0.000 1.035 316 V CB -0.768 31.047 31.823 -0.013 0.000 0.658 316 V HN 0.485 nan 8.190 nan 0.000 0.452 317 N N -0.016 118.689 118.700 0.008 0.000 2.109 317 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 317 N C 1.862 177.383 175.510 0.018 0.000 1.034 317 N CA 1.425 54.487 53.050 0.021 0.000 0.846 317 N CB -0.136 38.375 38.487 0.039 0.000 1.010 317 N HN 0.327 nan 8.380 nan 0.000 0.425 318 Q N -0.599 119.212 119.800 0.018 0.000 2.245 318 Q HA 0.243 4.583 4.340 -0.001 0.000 0.201 318 Q C 1.856 177.862 176.000 0.011 0.000 0.955 318 Q CA 1.050 56.865 55.803 0.020 0.000 0.870 318 Q CB -0.641 28.113 28.738 0.027 0.000 0.945 318 Q HN 0.455 nan 8.270 nan 0.000 0.461 319 G N 0.114 108.914 108.800 0.000 0.000 2.418 319 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 319 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 319 G C 1.432 176.329 174.900 -0.005 0.000 1.158 319 G CA 0.838 45.934 45.100 -0.007 0.000 0.771 319 G HN 0.447 nan 8.290 nan 0.000 0.545 320 A N 0.963 123.781 122.820 -0.003 0.000 1.930 320 A HA 0.378 4.698 4.320 -0.001 0.000 0.217 320 A C 2.674 180.260 177.584 0.003 0.000 1.175 320 A CA 2.034 54.070 52.037 -0.002 0.000 0.627 320 A CB -0.535 18.465 19.000 -0.000 0.000 0.815 320 A HN 0.745 nan 8.150 nan 0.000 0.443 321 A N -1.850 120.975 122.820 0.008 0.000 2.123 321 A HA 0.174 4.494 4.320 -0.001 0.000 0.214 321 A C 1.116 178.707 177.584 0.011 0.000 1.152 321 A CA 0.482 52.526 52.037 0.011 0.000 0.728 321 A CB -0.154 18.856 19.000 0.018 0.000 0.814 321 A HN 0.331 nan 8.150 nan 0.000 0.464 322 R N -1.888 118.617 120.500 0.009 0.000 3.502 322 R HA -0.217 4.122 4.340 -0.001 0.000 0.266 322 R C -0.063 176.247 176.300 0.015 0.000 1.077 322 R CA 0.963 57.069 56.100 0.010 0.000 0.718 322 R CB -2.833 27.472 30.300 0.007 0.000 1.120 322 R HN 1.138 nan 8.270 nan 0.000 0.457 323 A N -1.262 121.570 122.820 0.020 0.000 2.408 323 A HA 0.758 5.077 4.320 -0.001 0.000 0.295 323 A C 0.672 178.275 177.584 0.033 0.000 1.040 323 A CA 0.077 52.129 52.037 0.025 0.000 0.707 323 A CB 1.706 20.720 19.000 0.023 0.000 1.235 323 A HN 0.191 nan 8.150 nan 0.000 0.418 324 A N 1.527 124.371 122.820 0.040 0.000 2.123 324 A HA 0.022 4.342 4.320 -0.001 0.000 0.214 324 A C 1.802 179.420 177.584 0.056 0.000 1.152 324 A CA 1.203 53.273 52.037 0.056 0.000 0.728 324 A CB -0.383 18.661 19.000 0.074 0.000 0.814 324 A HN 0.976 nan 8.150 nan 0.000 0.464 325 Q N -0.666 119.156 119.800 0.037 0.000 2.170 325 Q HA -0.088 4.251 4.340 -0.001 0.000 0.203 325 Q C 1.628 177.647 176.000 0.032 0.000 0.976 325 Q CA 1.513 57.321 55.803 0.008 0.000 0.858 325 Q CB -0.787 27.939 28.738 -0.020 0.000 0.907 325 Q HN 0.393 nan 8.270 nan 0.000 0.433 326 G N 1.123 109.956 108.800 0.054 0.000 2.776 326 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.209 326 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.209 326 G C 1.283 176.203 174.900 0.034 0.000 1.145 326 G CA 0.341 45.473 45.100 0.053 0.000 0.791 326 G HN 0.267 nan 8.290 nan 0.000 0.530 327 V N 1.764 121.700 119.914 0.036 0.000 2.568 327 V HA -0.206 3.913 4.120 -0.001 0.000 0.253 327 V C 3.047 179.163 176.094 0.037 0.000 1.072 327 V CA 2.831 65.172 62.300 0.069 0.000 1.084 327 V CB -0.321 31.586 31.823 0.140 0.000 0.676 327 V HN 0.551 nan 8.190 nan 0.000 0.469 328 S N -1.142 114.453 115.700 -0.175 0.000 2.383 328 S HA -0.200 4.269 4.470 -0.001 0.000 0.227 328 S C 2.175 176.714 174.600 -0.102 0.000 1.026 328 S CA 1.837 59.829 58.200 -0.347 0.000 0.981 328 S CB -0.687 61.969 63.200 -0.906 0.000 0.818 328 S HN 0.611 nan 8.310 nan 0.000 0.472 329 S N 1.241 116.923 115.700 -0.030 0.000 2.371 329 S HA -0.082 4.388 4.470 -0.001 0.000 0.224 329 S C 1.950 176.645 174.600 0.158 0.000 1.029 329 S CA 1.697 59.963 58.200 0.110 0.000 0.978 329 S CB -1.156 62.116 63.200 0.121 0.000 0.833 329 S HN 0.703 nan 8.310 nan 0.000 0.466 330 T N 2.771 117.393 114.554 0.113 0.000 2.788 330 T HA 0.010 4.360 4.350 -0.001 0.000 0.268 330 T C 1.689 176.458 174.700 0.115 0.000 1.044 330 T CA 1.330 63.508 62.100 0.130 0.000 1.139 330 T CB -0.378 68.540 68.868 0.083 0.000 0.867 330 T HN 0.313 nan 8.240 nan 0.000 0.454 331 L N 0.159 121.425 121.223 0.072 0.000 2.131 331 L HA 0.002 4.341 4.340 -0.001 0.000 0.210 331 L C 2.350 179.230 176.870 0.016 0.000 1.092 331 L CA 0.815 55.692 54.840 0.061 0.000 0.759 331 L CB -0.401 41.718 42.059 0.101 0.000 0.903 331 L HN 0.262 nan 8.230 nan 0.000 0.435 332 L N -1.534 119.634 121.223 -0.092 0.000 2.022 332 L HA -0.205 4.135 4.340 -0.001 0.000 0.204 332 L C 2.438 179.089 176.870 -0.366 0.000 1.076 332 L CA 1.381 56.021 54.840 -0.333 0.000 0.749 332 L CB -0.232 41.465 42.059 -0.603 0.000 0.903 332 L HN 0.108 nan 8.230 nan 0.000 0.439 333 Y N -1.877 118.476 120.300 0.088 0.000 2.395 333 Y HA -0.226 4.324 4.550 -0.001 0.000 0.293 333 Y C 2.234 178.199 175.900 0.108 0.000 1.123 333 Y CA 1.024 59.175 58.100 0.085 0.000 1.227 333 Y CB -0.798 37.694 38.460 0.054 0.000 1.012 333 Y HN 0.246 nan 8.280 nan 0.000 0.552 334 Y N 1.322 121.686 120.300 0.108 0.000 2.151 334 Y HA -0.317 4.233 4.550 -0.001 0.000 0.284 334 Y C 2.029 177.965 175.900 0.060 0.000 1.166 334 Y CA 1.948 60.093 58.100 0.075 0.000 1.163 334 Y CB -0.374 38.106 38.460 0.034 0.000 0.974 334 Y HN 0.070 nan 8.280 nan 0.000 0.511 335 N N -0.004 118.790 118.700 0.157 0.000 2.250 335 N HA -0.143 4.597 4.740 -0.001 0.000 0.181 335 N C 1.449 176.975 175.510 0.026 0.000 1.017 335 N CA 1.407 54.497 53.050 0.067 0.000 0.866 335 N CB -0.491 38.050 38.487 0.091 0.000 0.985 335 N HN 0.471 nan 8.380 nan 0.000 0.429 336 D N 1.245 121.680 120.400 0.058 0.000 2.084 336 D HA -0.048 4.592 4.640 -0.001 0.000 0.194 336 D C 2.222 178.667 176.300 0.242 0.000 0.990 336 D CA 0.794 54.891 54.000 0.160 0.000 0.826 336 D CB -0.155 40.745 40.800 0.167 0.000 0.971 336 D HN 0.089 nan 8.370 nan 0.000 0.453 337 L N 0.258 121.593 121.223 0.186 0.000 2.012 337 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 337 L C 2.731 179.646 176.870 0.074 0.000 1.073 337 L CA 0.914 55.845 54.840 0.153 0.000 0.748 337 L CB -0.377 41.731 42.059 0.083 0.000 0.891 337 L HN 0.167 nan 8.230 nan 0.000 0.431 338 I N -0.477 120.050 120.570 -0.071 0.000 2.394 338 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 338 I C 2.339 178.464 176.117 0.013 0.000 1.136 338 I CA 1.204 62.456 61.300 -0.079 0.000 1.425 338 I CB 0.055 37.913 38.000 -0.237 0.000 1.079 338 I HN 0.332 nan 8.210 nan 0.000 0.425 339 E N 0.085 120.269 120.200 -0.026 0.000 2.106 339 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 339 E C 1.886 178.326 176.600 -0.267 0.000 0.984 339 E CA 1.248 57.553 56.400 -0.158 0.000 0.806 339 E CB -0.084 29.414 29.700 -0.337 0.000 0.750 339 E HN 0.450 nan 8.360 nan 0.000 0.458 340 F N 0.803 120.810 119.950 0.096 0.000 2.558 340 F HA -0.020 4.507 4.527 -0.001 0.000 0.298 340 F C 2.282 178.209 175.800 0.212 0.000 1.119 340 F CA 0.666 58.747 58.000 0.135 0.000 1.451 340 F CB 0.067 39.120 39.000 0.088 0.000 1.091 340 F HN -0.049 nan 8.300 nan 0.000 0.563 341 E N 0.249 120.594 120.200 0.240 0.000 2.208 341 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 341 E C 1.933 178.589 176.600 0.092 0.000 0.988 341 E CA 1.896 58.389 56.400 0.155 0.000 0.828 341 E CB -0.122 29.615 29.700 0.062 0.000 0.763 341 E HN 0.368 nan 8.360 nan 0.000 0.478 342 T N -5.964 108.643 114.554 0.088 0.000 2.980 342 T HA 0.327 4.676 4.350 -0.001 0.000 0.252 342 T C 1.573 176.332 174.700 0.099 0.000 0.962 342 T CA 0.411 62.553 62.100 0.070 0.000 0.932 342 T CB 0.356 69.135 68.868 -0.149 0.000 1.188 342 T HN 0.276 nan 8.240 nan 0.000 0.500 343 G N 1.677 110.513 108.800 0.060 0.000 2.159 343 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.256 343 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.256 343 G C -0.140 174.716 174.900 -0.074 0.000 0.977 343 G CA 0.354 45.461 45.100 0.012 0.000 0.652 343 G HN 0.675 nan 8.290 nan 0.000 0.531 344 L N 1.828 122.980 121.223 -0.119 0.000 2.334 344 L HA 0.546 4.886 4.340 -0.001 0.000 0.275 344 L C -1.592 175.308 176.870 0.051 0.000 1.036 344 L CA -2.461 52.284 54.840 -0.159 0.000 0.807 344 L CB 1.584 43.310 42.059 -0.555 0.000 1.231 344 L HN -0.080 nan 8.230 nan 0.000 0.438 345 P HA 0.099 nan 4.420 nan 0.000 0.275 345 P C -0.521 176.998 177.300 0.364 0.000 1.227 345 P CA -0.430 62.804 63.100 0.225 0.000 0.781 345 P CB 1.144 33.010 31.700 0.278 0.000 0.906 346 S N 1.758 117.572 115.700 0.190 0.000 2.617 346 S HA 0.161 4.630 4.470 -0.001 0.000 0.255 346 S C 0.493 175.070 174.600 -0.038 0.000 1.318 346 S CA -0.739 57.521 58.200 0.100 0.000 0.978 346 S CB -0.282 62.946 63.200 0.047 0.000 0.961 346 S HN 0.277 nan 8.310 nan 0.000 0.582 347 V N 2.032 121.858 119.914 -0.147 0.000 2.599 347 V HA 0.105 4.224 4.120 -0.001 0.000 0.300 347 V C 0.781 176.546 176.094 -0.549 0.000 1.034 347 V CA 1.057 63.117 62.300 -0.400 0.000 1.115 347 V CB -0.275 31.368 31.823 -0.301 0.000 0.934 347 V HN 1.088 nan 8.190 nan 0.000 0.485 348 D N 4.284 124.068 120.400 -1.025 0.000 2.837 348 D HA -0.255 4.384 4.640 -0.001 0.000 0.230 348 D C 0.086 175.991 176.300 -0.659 0.000 1.152 348 D CA 0.781 54.158 54.000 -1.037 0.000 0.736 348 D CB -0.977 39.459 40.800 -0.606 0.000 1.084 348 D HN 0.632 nan 8.370 nan 0.000 0.429 349 F N -2.190 117.679 119.950 -0.135 0.000 3.067 349 F HA -0.152 4.374 4.527 -0.001 0.000 0.279 349 F C 1.856 177.632 175.800 -0.040 0.000 0.945 349 F CA 1.733 59.700 58.000 -0.055 0.000 0.948 349 F CB -1.937 37.042 39.000 -0.034 0.000 0.898 349 F HN 0.437 nan 8.300 nan 0.000 0.746 350 G N -1.400 107.424 108.800 0.040 0.000 2.234 350 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.235 350 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.235 350 G C 1.243 176.144 174.900 0.002 0.000 0.997 350 G CA 0.214 45.330 45.100 0.027 0.000 0.623 350 G HN 0.496 nan 8.290 nan 0.000 0.514 351 K N 0.351 120.738 120.400 -0.021 0.000 2.148 351 K HA 0.208 4.527 4.320 -0.001 0.000 0.204 351 K C 2.457 179.067 176.600 0.016 0.000 1.050 351 K CA 1.314 57.606 56.287 0.007 0.000 0.942 351 K CB -0.062 32.444 32.500 0.010 0.000 0.724 351 K HN 0.333 nan 8.250 nan 0.000 0.446 352 V N 1.687 121.588 119.914 -0.022 0.000 2.295 352 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 352 V C 2.310 178.416 176.094 0.020 0.000 1.049 352 V CA 1.846 64.153 62.300 0.010 0.000 1.024 352 V CB -0.401 31.417 31.823 -0.009 0.000 0.648 352 V HN 0.382 nan 8.190 nan 0.000 0.447 353 E N 0.269 120.468 120.200 -0.001 0.000 2.058 353 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 353 E C 2.265 178.855 176.600 -0.017 0.000 0.997 353 E CA 1.553 57.940 56.400 -0.022 0.000 0.801 353 E CB -0.474 29.211 29.700 -0.025 0.000 0.746 353 E HN 0.585 nan 8.360 nan 0.000 0.450 354 G N -0.315 108.484 108.800 -0.001 0.000 2.433 354 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.216 354 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.216 354 G C 1.627 176.540 174.900 0.021 0.000 1.186 354 G CA 1.302 46.397 45.100 -0.009 0.000 0.779 354 G HN 0.274 nan 8.290 nan 0.000 0.543 355 T N 1.757 116.353 114.554 0.071 0.000 2.699 355 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 355 T C 2.731 177.532 174.700 0.168 0.000 1.036 355 T CA 1.728 63.922 62.100 0.156 0.000 1.147 355 T CB -0.371 68.590 68.868 0.154 0.000 0.862 355 T HN 0.389 nan 8.240 nan 0.000 0.446 356 A N 0.620 123.514 122.820 0.123 0.000 2.015 356 A HA 0.032 4.352 4.320 -0.001 0.000 0.219 356 A C 2.559 180.181 177.584 0.064 0.000 1.163 356 A CA 0.915 53.032 52.037 0.135 0.000 0.646 356 A CB -0.779 18.242 19.000 0.035 0.000 0.806 356 A HN 0.363 nan 8.150 nan 0.000 0.448 357 V N -0.141 119.789 119.914 0.026 0.000 2.261 357 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 357 V C 2.810 178.969 176.094 0.109 0.000 1.047 357 V CA 2.196 64.503 62.300 0.011 0.000 1.015 357 V CB -1.321 30.488 31.823 -0.024 0.000 0.642 357 V HN 0.587 nan 8.190 nan 0.000 0.446 358 G N -1.260 107.644 108.800 0.174 0.000 2.403 358 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.216 358 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.216 358 G C 1.525 176.710 174.900 0.475 0.000 1.154 358 G CA 0.761 46.080 45.100 0.365 0.000 0.784 358 G HN 0.450 nan 8.290 nan 0.000 0.538 359 F N 2.535 122.556 119.950 0.119 0.000 2.134 359 F HA -0.028 4.498 4.527 -0.001 0.000 0.299 359 F C 2.681 178.494 175.800 0.022 0.000 1.097 359 F CA 1.340 59.293 58.000 -0.079 0.000 1.264 359 F CB -0.590 38.268 39.000 -0.237 0.000 1.001 359 F HN 0.150 nan 8.300 nan 0.000 0.479 360 S N 0.634 116.284 115.700 -0.083 0.000 2.348 360 S HA -0.211 4.259 4.470 -0.001 0.000 0.221 360 S C 1.873 176.564 174.600 0.153 0.000 1.033 360 S CA 1.441 59.590 58.200 -0.085 0.000 1.010 360 S CB -1.007 62.130 63.200 -0.105 0.000 0.891 360 S HN 0.529 nan 8.310 nan 0.000 0.442 361 F N 1.817 121.767 119.950 -0.000 0.000 2.069 361 F HA -0.089 4.438 4.527 -0.001 0.000 0.298 361 F C 1.395 177.196 175.800 0.002 0.000 1.113 361 F CA 1.213 59.176 58.000 -0.063 0.000 1.214 361 F CB -0.643 38.240 39.000 -0.195 0.000 0.978 361 F HN 0.150 nan 8.300 nan 0.000 0.474 362 F N 0.394 120.311 119.950 -0.054 0.000 2.769 362 F HA 0.079 4.605 4.527 -0.001 0.000 0.304 362 F C 1.939 177.839 175.800 0.167 0.000 1.158 362 F CA 0.704 58.673 58.000 -0.053 0.000 1.398 362 F CB -0.620 38.482 39.000 0.171 0.000 1.094 362 F HN 0.157 nan 8.300 nan 0.000 0.553 363 S N -2.887 112.946 115.700 0.223 0.000 2.780 363 S HA 0.156 4.625 4.470 -0.001 0.000 0.248 363 S C 0.174 174.671 174.600 -0.171 0.000 1.036 363 S CA -0.195 58.058 58.200 0.089 0.000 1.061 363 S CB -0.433 62.748 63.200 -0.032 0.000 1.037 363 S HN 0.381 nan 8.310 nan 0.000 0.584 364 H N 1.598 120.669 119.070 0.001 0.000 2.777 364 H HA 0.476 5.031 4.556 -0.001 0.000 0.244 364 H C 0.262 175.599 175.328 0.015 0.000 1.185 364 H CA 0.076 56.130 56.048 0.010 0.000 0.945 364 H CB 0.705 30.472 29.762 0.008 0.000 1.994 364 H HN 0.473 nan 8.280 nan 0.000 0.638 365 S N -0.355 115.383 115.700 0.064 0.000 2.841 365 S HA 0.304 4.774 4.470 -0.001 0.000 0.318 365 S C 1.156 175.769 174.600 0.022 0.000 1.127 365 S CA -0.842 57.395 58.200 0.061 0.000 0.883 365 S CB 0.771 63.960 63.200 -0.018 0.000 1.271 365 S HN 0.281 nan 8.310 nan 0.000 0.567 366 I N -1.905 118.662 120.570 -0.006 0.000 3.444 366 I HA 0.251 4.420 4.170 -0.001 0.000 0.287 366 I C -0.726 175.207 176.117 -0.307 0.000 1.302 366 I CA 0.080 61.275 61.300 -0.176 0.000 1.368 366 I CB -0.618 37.213 38.000 -0.283 0.000 1.048 366 I HN 0.392 nan 8.210 nan 0.000 0.487 367 Y N 2.104 122.330 120.300 -0.122 0.000 2.328 367 Y HA 0.633 5.183 4.550 -0.001 0.000 0.337 367 Y C 1.273 177.256 175.900 0.138 0.000 1.008 367 Y CA 0.346 58.414 58.100 -0.054 0.000 1.129 367 Y CB 1.338 39.584 38.460 -0.358 0.000 1.185 367 Y HN 0.271 nan 8.280 nan 0.000 0.476 368 G N 1.889 110.890 108.800 0.335 0.000 3.031 368 G HA2 0.086 4.046 3.960 -0.001 0.000 0.289 368 G HA3 0.086 4.046 3.960 -0.001 0.000 0.289 368 G C 0.474 175.431 174.900 0.095 0.000 1.393 368 G CA -0.024 45.238 45.100 0.271 0.000 1.010 368 G HN 1.904 nan 8.290 nan 0.000 0.579 369 G N -1.540 107.345 108.800 0.143 0.000 2.698 369 G HA2 0.457 4.416 3.960 -0.001 0.000 0.225 369 G HA3 0.457 4.416 3.960 -0.001 0.000 0.225 369 G C 1.311 176.179 174.900 -0.054 0.000 1.345 369 G CA 1.459 46.590 45.100 0.053 0.000 0.871 369 G HN 3.040 nan 8.290 nan 0.000 0.540 370 G N -1.908 106.859 108.800 -0.056 0.000 2.234 370 G HA2 0.477 4.436 3.960 -0.001 0.000 0.235 370 G HA3 0.477 4.436 3.960 -0.001 0.000 0.235 370 G C 1.524 176.482 174.900 0.098 0.000 0.997 370 G CA 0.872 45.903 45.100 -0.115 0.000 0.623 370 G HN 3.320 nan 8.290 nan 0.000 0.514 371 G N -0.525 108.385 108.800 0.184 0.000 2.757 371 G HA2 0.246 4.205 3.960 -0.001 0.000 0.638 371 G HA3 0.246 4.205 3.960 -0.001 0.000 0.638 371 G C -1.186 173.967 174.900 0.421 0.000 1.344 371 G CA 0.263 45.514 45.100 0.251 0.000 0.855 371 G HN 0.793 nan 8.290 nan 0.000 0.537 372 P HA 0.105 nan 4.420 nan 0.000 0.247 372 P C 1.409 178.885 177.300 0.294 0.000 1.225 372 P CA 1.532 64.908 63.100 0.460 0.000 0.768 372 P CB -0.053 31.849 31.700 0.338 0.000 1.020 373 G N 0.578 109.508 108.800 0.217 0.000 2.796 373 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.210 373 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.210 373 G C 1.055 175.965 174.900 0.017 0.000 1.146 373 G CA 0.028 45.188 45.100 0.101 0.000 0.779 373 G HN 0.314 nan 8.290 nan 0.000 0.535 374 I N -2.494 118.060 120.570 -0.026 0.000 3.793 374 I HA 0.467 4.637 4.170 -0.001 0.000 0.315 374 I C 0.219 176.130 176.117 -0.344 0.000 1.275 374 I CA -1.596 59.571 61.300 -0.222 0.000 1.214 374 I CB -0.650 37.171 38.000 -0.298 0.000 1.018 374 I HN -0.136 nan 8.210 nan 0.000 0.439 375 F N 2.650 122.495 119.950 -0.174 0.000 2.368 375 F HA 0.512 5.038 4.527 -0.001 0.000 0.308 375 F C 0.653 176.335 175.800 -0.197 0.000 1.198 375 F CA -0.195 57.640 58.000 -0.274 0.000 1.130 375 F CB 0.415 39.120 39.000 -0.492 0.000 1.300 375 F HN 0.302 nan 8.300 nan 0.000 0.537 376 N N -2.167 116.566 118.700 0.055 0.000 3.185 376 N HA 0.313 5.052 4.740 -0.001 0.000 0.238 376 N C -0.029 175.485 175.510 0.005 0.000 1.451 376 N CA -0.511 52.533 53.050 -0.010 0.000 0.888 376 N CB 0.715 39.181 38.487 -0.036 0.000 1.413 376 N HN 0.538 nan 8.380 nan 0.000 0.511 377 G N -0.733 108.047 108.800 -0.033 0.000 2.559 377 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 377 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 377 G C 0.772 175.712 174.900 0.067 0.000 1.126 377 G CA 0.812 45.893 45.100 -0.032 0.000 0.778 377 G HN 0.704 nan 8.290 nan 0.000 0.543 378 N N -0.689 118.073 118.700 0.102 0.000 2.280 378 N HA -0.022 4.718 4.740 -0.001 0.000 0.192 378 N C 0.444 175.995 175.510 0.069 0.000 1.109 378 N CA -0.361 52.795 53.050 0.177 0.000 0.855 378 N CB -0.100 38.463 38.487 0.128 0.000 0.974 378 N HN 0.251 nan 8.380 nan 0.000 0.482 379 H N 0.521 119.581 119.070 -0.018 0.000 2.652 379 H HA 0.014 4.569 4.556 -0.001 0.000 0.349 379 H C 1.294 176.599 175.328 -0.039 0.000 1.099 379 H CA -0.093 55.933 56.048 -0.037 0.000 1.417 379 H CB 0.963 30.740 29.762 0.026 0.000 1.457 379 H HN 0.090 nan 8.280 nan 0.000 0.568 380 I N 5.158 125.713 120.570 -0.024 0.000 2.248 380 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 380 I C 1.957 178.215 176.117 0.235 0.000 1.107 380 I CA 1.231 62.551 61.300 0.034 0.000 1.373 380 I CB -0.259 37.705 38.000 -0.059 0.000 1.055 380 I HN 0.493 nan 8.210 nan 0.000 0.418 381 V N 0.062 120.238 119.914 0.437 0.000 2.667 381 V HA -0.136 3.984 4.120 -0.001 0.000 0.252 381 V C 1.708 177.985 176.094 0.305 0.000 1.065 381 V CA 1.949 64.469 62.300 0.367 0.000 1.083 381 V CB -1.234 30.766 31.823 0.295 0.000 0.692 381 V HN 0.699 nan 8.190 nan 0.000 0.468 382 T N -1.844 112.791 114.554 0.135 0.000 3.296 382 T HA 0.179 4.529 4.350 -0.001 0.000 0.285 382 T C 1.252 175.908 174.700 -0.072 0.000 1.014 382 T CA -0.312 61.773 62.100 -0.024 0.000 0.920 382 T CB -0.074 68.645 68.868 -0.249 0.000 1.143 382 T HN 0.614 nan 8.240 nan 0.000 0.522 383 R N 0.056 120.421 120.500 -0.226 0.000 2.276 383 R HA 0.172 4.511 4.340 -0.001 0.000 0.196 383 R C 1.487 177.646 176.300 -0.235 0.000 0.961 383 R CA 0.213 56.200 56.100 -0.188 0.000 1.024 383 R CB -0.600 29.642 30.300 -0.097 0.000 0.940 383 R HN 0.401 nan 8.270 nan 0.000 0.480 384 H N 0.831 119.951 119.070 0.083 0.000 2.363 384 H HA 0.044 4.599 4.556 -0.001 0.000 0.301 384 H C 0.696 176.057 175.328 0.055 0.000 1.074 384 H CA 1.006 57.098 56.048 0.073 0.000 1.354 384 H CB -0.125 29.675 29.762 0.064 0.000 1.397 384 H HN 0.156 nan 8.280 nan 0.000 0.516 385 S N 1.543 117.323 115.700 0.134 0.000 2.565 385 S HA 0.053 4.523 4.470 -0.001 0.000 0.276 385 S C 0.590 175.248 174.600 0.098 0.000 1.326 385 S CA -0.645 57.621 58.200 0.110 0.000 1.045 385 S CB 0.544 63.809 63.200 0.108 0.000 0.918 385 S HN 0.070 nan 8.310 nan 0.000 0.505 386 K N 3.502 123.997 120.400 0.159 0.000 3.001 386 K HA 0.290 4.609 4.320 -0.001 0.000 0.257 386 K C 1.058 177.696 176.600 0.064 0.000 1.290 386 K CA 0.449 56.815 56.287 0.132 0.000 1.252 386 K CB -0.343 32.282 32.500 0.207 0.000 1.656 386 K HN 0.999 nan 8.250 nan 0.000 0.351 387 G N 0.225 108.985 108.800 -0.067 0.000 2.192 387 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.193 387 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.193 387 G C 0.438 175.131 174.900 -0.344 0.000 0.999 387 G CA -0.534 44.407 45.100 -0.265 0.000 0.659 387 G HN 0.384 nan 8.290 nan 0.000 0.503 388 F N 1.037 120.940 119.950 -0.079 0.000 2.727 388 F HA 0.619 5.145 4.527 -0.001 0.000 0.302 388 F C 2.198 177.942 175.800 -0.094 0.000 1.097 388 F CA 0.988 58.928 58.000 -0.100 0.000 1.330 388 F CB 0.475 39.389 39.000 -0.143 0.000 1.084 388 F HN 0.341 nan 8.300 nan 0.000 0.578 389 A N -0.017 122.834 122.820 0.052 0.000 1.983 389 A HA 0.153 4.473 4.320 -0.001 0.000 0.207 389 A C 2.005 179.557 177.584 -0.054 0.000 1.412 389 A CA 0.236 52.275 52.037 0.004 0.000 0.750 389 A CB -0.442 18.559 19.000 0.002 0.000 1.047 389 A HN 0.068 nan 8.150 nan 0.000 0.504 390 I N 0.849 121.363 120.570 -0.092 0.000 2.264 390 I HA -0.151 4.019 4.170 -0.001 0.000 0.248 390 I C -0.714 175.353 176.117 -0.084 0.000 1.111 390 I CA 1.616 62.845 61.300 -0.119 0.000 1.382 390 I CB -2.022 35.906 38.000 -0.121 0.000 1.060 390 I HN 0.159 nan 8.210 nan 0.000 0.418 391 P HA -0.078 nan 4.420 nan 0.000 0.218 391 P C 1.995 179.271 177.300 -0.040 0.000 1.149 391 P CA 1.260 64.325 63.100 -0.059 0.000 0.817 391 P CB -0.034 31.625 31.700 -0.069 0.000 0.785 392 C N -1.525 117.754 119.300 -0.035 0.000 2.440 392 C HA -0.060 4.399 4.460 -0.001 0.000 0.278 392 C C 2.680 177.676 174.990 0.010 0.000 1.295 392 C CA 0.603 59.610 59.018 -0.018 0.000 1.738 392 C CB -1.498 26.232 27.740 -0.016 0.000 1.987 392 C HN 0.118 nan 8.230 nan 0.000 0.492 393 V N 1.570 121.489 119.914 0.007 0.000 2.407 393 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 393 V C 2.714 178.824 176.094 0.027 0.000 1.055 393 V CA 2.169 64.492 62.300 0.038 0.000 1.049 393 V CB -1.259 30.534 31.823 -0.050 0.000 0.662 393 V HN 0.594 nan 8.190 nan 0.000 0.455 394 A N 0.093 122.910 122.820 -0.004 0.000 1.930 394 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 394 A C 2.443 180.033 177.584 0.010 0.000 1.175 394 A CA 1.886 53.923 52.037 0.000 0.000 0.627 394 A CB -0.723 18.267 19.000 -0.016 0.000 0.815 394 A HN 0.548 nan 8.150 nan 0.000 0.443 395 A N 0.056 122.878 122.820 0.004 0.000 1.877 395 A HA 0.121 4.441 4.320 -0.001 0.000 0.216 395 A C 2.527 180.120 177.584 0.016 0.000 1.186 395 A CA 2.224 54.264 52.037 0.006 0.000 0.620 395 A CB -1.103 17.893 19.000 -0.007 0.000 0.822 395 A HN 1.069 nan 8.150 nan 0.000 0.443 396 A N -1.007 121.830 122.820 0.028 0.000 1.883 396 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 396 A C 2.177 179.788 177.584 0.045 0.000 1.186 396 A CA 2.107 54.168 52.037 0.041 0.000 0.624 396 A CB -0.494 18.546 19.000 0.067 0.000 0.822 396 A HN 0.423 nan 8.150 nan 0.000 0.444 397 M N -0.500 119.131 119.600 0.052 0.000 2.229 397 M HA -0.075 4.404 4.480 -0.001 0.000 0.264 397 M C 2.458 178.781 176.300 0.037 0.000 1.063 397 M CA 1.350 56.681 55.300 0.051 0.000 1.114 397 M CB -1.471 31.163 32.600 0.057 0.000 1.387 397 M HN 0.506 nan 8.290 nan 0.000 0.420 398 A N -0.080 122.758 122.820 0.030 0.000 1.978 398 A HA -0.119 4.200 4.320 -0.001 0.000 0.220 398 A C 2.147 179.744 177.584 0.022 0.000 1.170 398 A CA 1.256 53.308 52.037 0.026 0.000 0.636 398 A CB -0.782 18.231 19.000 0.023 0.000 0.810 398 A HN 0.495 nan 8.150 nan 0.000 0.448 399 L N -0.199 121.036 121.223 0.020 0.000 2.591 399 L HA 0.062 4.401 4.340 -0.001 0.000 0.228 399 L C 0.622 177.503 176.870 0.018 0.000 1.133 399 L CA -0.126 54.722 54.840 0.014 0.000 0.880 399 L CB -0.047 42.017 42.059 0.009 0.000 1.033 399 L HN 0.360 nan 8.230 nan 0.000 0.450 400 D N 0.651 121.065 120.400 0.024 0.000 2.351 400 D HA 0.123 4.762 4.640 -0.001 0.000 0.251 400 D C 0.537 176.848 176.300 0.018 0.000 1.137 400 D CA 0.132 54.146 54.000 0.024 0.000 0.879 400 D CB 2.091 42.911 40.800 0.033 0.000 1.181 400 D HN 0.107 nan 8.370 nan 0.000 0.448 401 A N 2.522 125.351 122.820 0.014 0.000 2.275 401 A HA 0.408 4.727 4.320 -0.001 0.000 0.212 401 A C 1.151 178.739 177.584 0.007 0.000 1.201 401 A CA 0.519 52.562 52.037 0.010 0.000 0.843 401 A CB 0.223 19.228 19.000 0.008 0.000 0.873 401 A HN 0.765 nan 8.150 nan 0.000 0.492 402 G N -0.975 107.830 108.800 0.007 0.000 2.244 402 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.163 402 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.163 402 G C 0.512 175.411 174.900 -0.002 0.000 1.064 402 G CA 0.599 45.699 45.100 0.001 0.000 0.757 402 G HN 0.929 nan 8.290 nan 0.000 0.484 403 T N -2.754 111.803 114.554 0.005 0.000 3.060 403 T HA 0.331 4.680 4.350 -0.001 0.000 0.249 403 T C 0.606 175.308 174.700 0.004 0.000 1.079 403 T CA 0.324 62.427 62.100 0.005 0.000 1.013 403 T CB 0.463 69.338 68.868 0.012 0.000 0.975 403 T HN 0.211 nan 8.240 nan 0.000 0.518 404 Q N 0.817 120.620 119.800 0.005 0.000 2.271 404 Q HA 0.411 4.750 4.340 -0.001 0.000 0.258 404 Q C 0.758 176.734 176.000 -0.040 0.000 0.936 404 Q CA -0.348 55.462 55.803 0.013 0.000 0.909 404 Q CB 2.077 30.843 28.738 0.048 0.000 1.253 404 Q HN 0.361 nan 8.270 nan 0.000 0.440 405 M N 2.168 121.723 119.600 -0.076 0.000 2.132 405 M HA 0.013 4.493 4.480 -0.001 0.000 0.263 405 M C -0.267 175.744 176.300 -0.482 0.000 1.065 405 M CA 1.575 56.703 55.300 -0.286 0.000 1.122 405 M CB 0.314 32.694 32.600 -0.366 0.000 1.365 405 M HN 0.433 nan 8.290 nan 0.000 0.411 406 F N 2.062 122.011 119.950 -0.000 0.000 2.573 406 F HA 0.256 4.783 4.527 -0.001 0.000 0.349 406 F C 0.706 176.507 175.800 0.002 0.000 1.213 406 F CA -0.715 57.282 58.000 -0.005 0.000 1.300 406 F CB -0.427 38.563 39.000 -0.018 0.000 1.661 406 F HN 0.105 nan 8.300 nan 0.000 0.616 407 S N 0.284 116.005 115.700 0.034 0.000 2.693 407 S HA 0.427 4.897 4.470 -0.001 0.000 0.276 407 S C -1.896 172.736 174.600 0.054 0.000 1.192 407 S CA -1.398 56.826 58.200 0.040 0.000 0.994 407 S CB 1.530 64.731 63.200 0.001 0.000 1.012 407 S HN 0.087 nan 8.310 nan 0.000 0.550 408 P HA -0.022 nan 4.420 nan 0.000 0.220 408 P C 0.779 178.112 177.300 0.055 0.000 1.148 408 P CA 1.048 64.186 63.100 0.063 0.000 0.803 408 P CB -0.024 31.711 31.700 0.057 0.000 0.782 409 E N -0.362 119.857 120.200 0.033 0.000 2.152 409 E HA -0.071 4.278 4.350 -0.001 0.000 0.192 409 E C 2.125 178.737 176.600 0.019 0.000 0.983 409 E CA 1.322 57.735 56.400 0.022 0.000 0.818 409 E CB -0.966 28.738 29.700 0.007 0.000 0.758 409 E HN 0.160 nan 8.360 nan 0.000 0.467 410 A N 0.281 123.108 122.820 0.011 0.000 1.897 410 A HA -0.119 4.201 4.320 -0.001 0.000 0.215 410 A C 2.342 179.967 177.584 0.067 0.000 1.181 410 A CA 1.962 54.004 52.037 0.009 0.000 0.620 410 A CB -0.701 18.259 19.000 -0.066 0.000 0.821 410 A HN 0.378 nan 8.150 nan 0.000 0.443 411 T N -5.008 109.607 114.554 0.102 0.000 3.014 411 T HA 0.189 4.538 4.350 -0.001 0.000 0.250 411 T C 0.991 175.787 174.700 0.159 0.000 1.060 411 T CA 1.027 63.208 62.100 0.135 0.000 1.040 411 T CB 0.230 69.174 68.868 0.127 0.000 0.971 411 T HN 0.161 nan 8.240 nan 0.000 0.497 412 S N 0.304 116.083 115.700 0.132 0.000 2.952 412 S HA 0.426 4.895 4.470 -0.001 0.000 0.251 412 S C 1.768 176.393 174.600 0.042 0.000 1.021 412 S CA -0.208 58.067 58.200 0.124 0.000 1.067 412 S CB 0.528 63.862 63.200 0.224 0.000 1.002 412 S HN 0.595 nan 8.310 nan 0.000 0.574 413 G N 1.934 110.758 108.800 0.040 0.000 2.408 413 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.217 413 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.217 413 G C 1.306 176.222 174.900 0.026 0.000 1.150 413 G CA 0.721 45.840 45.100 0.031 0.000 0.776 413 G HN 0.464 nan 8.290 nan 0.000 0.542 414 L N 0.631 121.863 121.223 0.015 0.000 2.056 414 L HA 0.177 4.517 4.340 -0.001 0.000 0.207 414 L C 2.604 179.500 176.870 0.043 0.000 1.078 414 L CA 1.226 56.079 54.840 0.020 0.000 0.749 414 L CB -0.310 41.754 42.059 0.009 0.000 0.901 414 L HN 0.236 nan 8.230 nan 0.000 0.433 415 I N -0.520 120.035 120.570 -0.026 0.000 2.315 415 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 415 I C 2.547 178.730 176.117 0.109 0.000 1.117 415 I CA 1.245 62.532 61.300 -0.021 0.000 1.404 415 I CB -0.427 37.284 38.000 -0.482 0.000 1.071 415 I HN 0.336 nan 8.210 nan 0.000 0.419 416 K N 1.236 121.671 120.400 0.058 0.000 2.020 416 K HA -0.295 4.025 4.320 -0.001 0.000 0.212 416 K C 2.094 178.757 176.600 0.104 0.000 1.050 416 K CA 2.114 58.452 56.287 0.086 0.000 0.929 416 K CB -0.150 32.386 32.500 0.060 0.000 0.714 416 K HN 0.287 nan 8.250 nan 0.000 0.443 417 E N -0.184 120.065 120.200 0.081 0.000 2.110 417 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 417 E C 1.845 178.483 176.600 0.064 0.000 0.988 417 E CA 1.286 57.722 56.400 0.060 0.000 0.804 417 E CB 0.230 29.953 29.700 0.039 0.000 0.745 417 E HN 0.169 nan 8.360 nan 0.000 0.458 418 V N -0.154 119.820 119.914 0.099 0.000 2.374 418 V HA -0.129 3.991 4.120 -0.001 0.000 0.241 418 V C 1.826 177.941 176.094 0.034 0.000 1.034 418 V CA 1.311 63.635 62.300 0.040 0.000 1.037 418 V CB -0.464 31.365 31.823 0.010 0.000 0.682 418 V HN 0.248 nan 8.190 nan 0.000 0.463 419 F N 1.394 121.379 119.950 0.058 0.000 2.407 419 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 419 F C 2.668 178.563 175.800 0.159 0.000 1.097 419 F CA 1.226 59.321 58.000 0.159 0.000 1.422 419 F CB -0.698 38.373 39.000 0.117 0.000 1.067 419 F HN 0.252 nan 8.300 nan 0.000 0.539 420 S N -0.757 115.085 115.700 0.237 0.000 2.481 420 S HA -0.144 4.325 4.470 -0.001 0.000 0.231 420 S C 1.729 176.374 174.600 0.076 0.000 0.996 420 S CA 0.476 58.768 58.200 0.154 0.000 0.942 420 S CB -0.389 62.879 63.200 0.112 0.000 0.768 420 S HN 0.368 nan 8.310 nan 0.000 0.520 421 Q N 0.856 120.674 119.800 0.031 0.000 2.291 421 Q HA 0.099 4.438 4.340 -0.001 0.000 0.206 421 Q C 0.214 176.154 176.000 -0.101 0.000 0.976 421 Q CA 0.542 56.324 55.803 -0.035 0.000 0.875 421 Q CB -0.350 28.355 28.738 -0.055 0.000 0.927 421 Q HN 0.490 nan 8.270 nan 0.000 0.450 422 V N 2.975 122.793 119.914 -0.159 0.000 2.368 422 V HA -0.001 4.118 4.120 -0.001 0.000 0.266 422 V C 0.856 176.764 176.094 -0.310 0.000 1.045 422 V CA -0.217 61.851 62.300 -0.386 0.000 0.899 422 V CB 1.166 32.440 31.823 -0.915 0.000 1.006 422 V HN 0.100 nan 8.190 nan 0.000 0.470 423 D N 3.075 123.311 120.400 -0.273 0.000 2.123 423 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 423 D C 1.802 177.981 176.300 -0.203 0.000 0.992 423 D CA 1.552 55.464 54.000 -0.147 0.000 0.833 423 D CB 0.282 41.019 40.800 -0.105 0.000 0.954 423 D HN 0.733 nan 8.370 nan 0.000 0.455 424 E N -0.579 119.313 120.200 -0.513 0.000 2.274 424 E HA -0.080 4.269 4.350 -0.001 0.000 0.194 424 E C 1.690 178.345 176.600 0.092 0.000 0.996 424 E CA 0.283 56.456 56.400 -0.377 0.000 0.840 424 E CB -0.004 29.415 29.700 -0.469 0.000 0.772 424 E HN 0.246 nan 8.360 nan 0.000 0.491 425 F N 0.696 120.627 119.950 -0.032 0.000 2.270 425 F HA 0.083 4.609 4.527 -0.001 0.000 0.295 425 F C 2.358 178.194 175.800 0.059 0.000 1.087 425 F CA 0.599 58.620 58.000 0.034 0.000 1.365 425 F CB -0.633 38.416 39.000 0.080 0.000 1.056 425 F HN -0.088 nan 8.300 nan 0.000 0.506 426 R N 0.507 121.148 120.500 0.235 0.000 2.090 426 R HA -0.046 4.294 4.340 -0.001 0.000 0.228 426 R C 0.090 176.485 176.300 0.158 0.000 1.110 426 R CA 1.202 57.406 56.100 0.173 0.000 0.973 426 R CB 0.021 30.395 30.300 0.123 0.000 0.869 426 R HN 0.214 nan 8.270 nan 0.000 0.440 427 E N -0.107 120.214 120.200 0.202 0.000 3.896 427 E HA 0.136 4.486 4.350 -0.001 0.000 0.217 427 E C -2.127 174.630 176.600 0.262 0.000 1.150 427 E CA -1.479 55.039 56.400 0.197 0.000 1.338 427 E CB 1.670 31.483 29.700 0.189 0.000 1.242 427 E HN 0.305 nan 8.360 nan 0.000 0.435 428 P HA -0.172 nan 4.420 nan 0.000 0.218 428 P C 1.503 178.897 177.300 0.157 0.000 1.149 428 P CA 0.550 63.785 63.100 0.226 0.000 0.817 428 P CB 0.454 32.243 31.700 0.149 0.000 0.785 429 L N 0.880 122.154 121.223 0.085 0.000 2.042 429 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 429 L C 2.672 179.532 176.870 -0.017 0.000 1.076 429 L CA 2.032 56.890 54.840 0.030 0.000 0.749 429 L CB -1.300 40.773 42.059 0.022 0.000 0.893 429 L HN -0.158 nan 8.230 nan 0.000 0.432 430 K N -1.501 118.853 120.400 -0.075 0.000 2.001 430 K HA -0.268 4.051 4.320 -0.001 0.000 0.214 430 K C 2.149 178.566 176.600 -0.305 0.000 1.050 430 K CA 2.391 58.528 56.287 -0.250 0.000 0.934 430 K CB -0.524 31.720 32.500 -0.427 0.000 0.718 430 K HN 0.373 nan 8.250 nan 0.000 0.443 431 Y N 0.416 120.712 120.300 -0.007 0.000 2.263 431 Y HA -0.133 4.417 4.550 -0.001 0.000 0.292 431 Y C 2.270 178.162 175.900 -0.013 0.000 1.130 431 Y CA 0.856 58.949 58.100 -0.011 0.000 1.179 431 Y CB -0.250 38.205 38.460 -0.008 0.000 0.998 431 Y HN -0.114 nan 8.280 nan 0.000 0.532 432 V N -1.204 118.783 119.914 0.121 0.000 2.427 432 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 432 V C 2.189 178.291 176.094 0.013 0.000 1.051 432 V CA 1.309 63.645 62.300 0.059 0.000 1.048 432 V CB -0.758 31.091 31.823 0.044 0.000 0.666 432 V HN 0.224 nan 8.190 nan 0.000 0.456 433 V N 0.052 119.958 119.914 -0.013 0.000 2.295 433 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 433 V C 2.434 178.502 176.094 -0.044 0.000 1.049 433 V CA 2.212 64.489 62.300 -0.039 0.000 1.024 433 V CB -0.627 31.161 31.823 -0.060 0.000 0.648 433 V HN 0.612 nan 8.190 nan 0.000 0.447 434 E N 0.270 120.437 120.200 -0.055 0.000 2.058 434 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 434 E C 2.295 178.887 176.600 -0.013 0.000 0.997 434 E CA 1.440 57.812 56.400 -0.047 0.000 0.801 434 E CB -0.381 29.280 29.700 -0.065 0.000 0.746 434 E HN 0.604 nan 8.360 nan 0.000 0.450 435 A N 1.299 124.127 122.820 0.013 0.000 1.933 435 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 435 A C 2.352 179.937 177.584 0.001 0.000 1.175 435 A CA 1.580 53.627 52.037 0.016 0.000 0.628 435 A CB -0.527 18.492 19.000 0.031 0.000 0.814 435 A HN 0.295 nan 8.150 nan 0.000 0.444 436 A N -0.083 122.734 122.820 -0.005 0.000 1.898 436 A HA 0.202 4.522 4.320 -0.001 0.000 0.216 436 A C 2.504 180.081 177.584 -0.012 0.000 1.181 436 A CA 1.919 53.951 52.037 -0.008 0.000 0.620 436 A CB -1.003 17.989 19.000 -0.012 0.000 0.819 436 A HN 1.015 nan 8.150 nan 0.000 0.442 437 A N -0.078 122.729 122.820 -0.022 0.000 1.902 437 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 437 A C 1.889 179.462 177.584 -0.017 0.000 1.181 437 A CA 1.796 53.818 52.037 -0.026 0.000 0.623 437 A CB -0.587 18.389 19.000 -0.040 0.000 0.818 437 A HN 0.624 nan 8.150 nan 0.000 0.443 438 E N -0.399 119.793 120.200 -0.013 0.000 2.110 438 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 438 E C 1.614 178.211 176.600 -0.005 0.000 0.988 438 E CA 1.506 57.901 56.400 -0.008 0.000 0.804 438 E CB -0.291 29.407 29.700 -0.003 0.000 0.745 438 E HN 0.921 nan 8.360 nan 0.000 0.458 439 I N -1.331 119.237 120.570 -0.004 0.000 3.904 439 I HA 0.124 4.294 4.170 -0.001 0.000 0.333 439 I C 1.815 177.932 176.117 0.001 0.000 1.361 439 I CA -0.190 61.109 61.300 -0.001 0.000 1.116 439 I CB 0.099 38.098 38.000 -0.001 0.000 1.028 439 I HN -0.109 nan 8.210 nan 0.000 0.398 440 K N 1.885 122.285 120.400 -0.000 0.000 2.152 440 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 440 K C 0.841 177.445 176.600 0.006 0.000 1.048 440 K CA 2.323 58.612 56.287 0.003 0.000 0.933 440 K CB -0.529 31.970 32.500 -0.002 0.000 0.721 440 K HN 0.498 nan 8.250 nan 0.000 0.447 441 N N 0.423 119.125 118.700 0.003 0.000 2.336 441 N HA 0.012 4.752 4.740 -0.001 0.000 0.189 441 N C 0.431 175.943 175.510 0.004 0.000 1.113 441 N CA 0.128 53.180 53.050 0.004 0.000 0.858 441 N CB 0.526 39.014 38.487 0.001 0.000 0.970 441 N HN 0.378 nan 8.380 nan 0.000 0.471 442 E N 0.101 120.303 120.200 0.003 0.000 2.447 442 E HA 0.048 4.398 4.350 -0.001 0.000 0.195 442 E C 0.345 176.947 176.600 0.004 0.000 1.028 442 E CA 0.167 56.568 56.400 0.002 0.000 0.876 442 E CB 0.604 30.304 29.700 0.001 0.000 0.885 442 E HN 0.248 nan 8.360 nan 0.000 0.500 443 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 0.012 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