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 2w0c_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRSFLNLNSI PNVAAGNSCS IKLPIGQTYE VIDLRYSGVT PSQIKNVRVE DATA SEQUENCE LDGRLLSTYK TLNDLILENT RHKRKIKAGV VSFHFVRPEM KGVNVTDLVQ DATA SEQUENCE QRMFALGTVG LTTCEIKFDI DEAAAGPKLS AIAQKSVGTA PSWLTMRRNF DATA SEQUENCE FKQLNNGTTE IADLPRPVGY RIAAIHIKAA GVDAVEFQID GTKWRDLLKK DATA SEQUENCE ADNDYILEQY GKAVLDNTYT IDFMLEGDVY QSVLLDQMIQ DLRLKIDSTM DATA SEQUENCE DEQAEIIVEY MGVWSRNGF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 R N 0.729 121.211 120.500 -0.030 0.000 2.549 2 R HA 0.758 5.098 4.340 0.000 0.000 0.267 2 R C -0.551 175.734 176.300 -0.025 0.000 1.045 2 R CA -0.520 55.596 56.100 0.026 0.000 1.115 2 R CB 1.553 31.945 30.300 0.153 0.000 1.121 2 R HN 0.649 nan 8.270 nan 0.000 0.543 3 S N 0.988 116.745 115.700 0.095 0.000 2.519 3 S HA 0.527 4.997 4.470 0.000 0.000 0.309 3 S C -0.997 173.841 174.600 0.396 0.000 1.100 3 S CA -0.885 57.376 58.200 0.102 0.000 1.059 3 S CB 0.942 64.168 63.200 0.043 0.000 1.008 3 S HN 0.240 nan 8.310 nan 0.000 0.478 4 F N 2.627 122.577 119.950 0.000 0.000 2.361 4 F HA 0.614 5.141 4.527 -0.000 0.000 0.364 4 F C -0.443 175.365 175.800 0.014 0.000 1.120 4 F CA -1.756 56.251 58.000 0.012 0.000 1.102 4 F CB 0.882 39.890 39.000 0.014 0.000 1.183 4 F HN 0.389 nan 8.300 nan 0.000 0.476 5 L N 3.688 125.019 121.223 0.181 0.000 2.346 5 L HA 0.416 4.756 4.340 0.000 0.000 0.274 5 L C 0.065 176.986 176.870 0.085 0.000 1.007 5 L CA -0.636 54.272 54.840 0.113 0.000 0.818 5 L CB 1.504 43.617 42.059 0.089 0.000 1.284 5 L HN 0.326 nan 8.230 nan 0.000 0.424 6 N N 2.779 121.520 118.700 0.068 0.000 2.482 6 N HA 0.174 4.914 4.740 0.000 0.000 0.242 6 N C -0.411 175.128 175.510 0.049 0.000 1.100 6 N CA -0.537 52.543 53.050 0.051 0.000 0.946 6 N CB 0.561 39.074 38.487 0.042 0.000 1.227 6 N HN 0.327 nan 8.380 nan 0.000 0.508 7 L N 2.294 123.548 121.223 0.052 0.000 2.536 7 L HA -0.075 4.265 4.340 0.000 0.000 0.294 7 L C 1.090 177.983 176.870 0.037 0.000 1.257 7 L CA 0.506 55.376 54.840 0.051 0.000 0.850 7 L CB -0.033 42.051 42.059 0.042 0.000 1.105 7 L HN 0.390 nan 8.230 nan 0.000 0.517 8 N N 0.402 119.122 118.700 0.033 0.000 2.374 8 N HA -0.062 4.678 4.740 0.000 0.000 0.241 8 N C 0.043 175.568 175.510 0.025 0.000 1.262 8 N CA 0.047 53.112 53.050 0.026 0.000 0.880 8 N CB 0.256 38.755 38.487 0.020 0.000 1.105 8 N HN 0.637 nan 8.380 nan 0.000 0.438 9 S N 1.083 116.797 115.700 0.023 0.000 2.552 9 S HA 0.073 4.543 4.470 0.000 0.000 0.289 9 S C 0.379 174.997 174.600 0.029 0.000 1.304 9 S CA -0.574 57.642 58.200 0.026 0.000 1.063 9 S CB -0.164 63.049 63.200 0.022 0.000 0.848 9 S HN 0.330 nan 8.310 nan 0.000 0.499 10 I N 6.363 126.959 120.570 0.044 0.000 2.452 10 I HA 0.217 4.387 4.170 0.000 0.000 0.287 10 I C -1.905 174.233 176.117 0.034 0.000 1.079 10 I CA -1.924 59.408 61.300 0.054 0.000 1.387 10 I CB 0.461 38.529 38.000 0.113 0.000 1.404 10 I HN 0.518 nan 8.210 nan 0.000 0.522 11 P HA 0.082 nan 4.420 nan 0.000 0.271 11 P C -0.653 176.639 177.300 -0.014 0.000 1.216 11 P CA -0.119 62.977 63.100 -0.005 0.000 0.771 11 P CB 0.308 31.997 31.700 -0.020 0.000 0.864 12 N N -0.001 118.695 118.700 -0.007 0.000 2.696 12 N HA -0.128 4.612 4.740 0.000 0.000 0.256 12 N C -0.825 174.685 175.510 -0.000 0.000 1.031 12 N CA 0.453 53.497 53.050 -0.009 0.000 0.730 12 N CB -1.787 36.684 38.487 -0.026 0.000 0.894 12 N HN 0.146 nan 8.380 nan 0.000 0.544 13 V N 0.286 120.217 119.914 0.028 0.000 2.356 13 V HA 0.613 4.733 4.120 0.000 0.000 0.258 13 V C 0.809 176.932 176.094 0.049 0.000 1.065 13 V CA 0.060 62.395 62.300 0.059 0.000 0.935 13 V CB 0.670 32.547 31.823 0.091 0.000 1.061 13 V HN 0.602 nan 8.190 nan 0.000 0.484 14 A N 4.373 127.218 122.820 0.042 0.000 2.606 14 A HA 0.906 5.226 4.320 0.000 0.000 0.293 14 A C -0.136 177.469 177.584 0.036 0.000 1.082 14 A CA -0.307 51.750 52.037 0.034 0.000 0.685 14 A CB 1.321 20.332 19.000 0.018 0.000 1.284 14 A HN 1.175 nan 8.150 nan 0.000 0.408 15 A N -0.187 122.652 122.820 0.032 0.000 2.520 15 A HA 0.492 4.812 4.320 0.000 0.000 0.245 15 A C 1.596 179.192 177.584 0.020 0.000 1.072 15 A CA 1.141 53.195 52.037 0.030 0.000 0.761 15 A CB -0.783 18.232 19.000 0.024 0.000 1.004 15 A HN 2.846 nan 8.150 nan 0.000 0.499 16 G N 2.015 110.828 108.800 0.021 0.000 2.184 16 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 16 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 16 G C 0.215 175.115 174.900 -0.000 0.000 0.975 16 G CA 0.462 45.569 45.100 0.011 0.000 0.642 16 G HN 0.870 nan 8.290 nan 0.000 0.536 17 N N 0.165 118.864 118.700 -0.001 0.000 2.493 17 N HA 0.614 5.354 4.740 0.000 0.000 0.275 17 N C -0.332 175.140 175.510 -0.062 0.000 1.186 17 N CA -0.033 53.000 53.050 -0.028 0.000 0.978 17 N CB 1.338 39.809 38.487 -0.026 0.000 1.184 17 N HN 0.049 nan 8.380 nan 0.000 0.487 18 S N 0.704 116.342 115.700 -0.104 0.000 2.532 18 S HA 0.428 4.898 4.470 0.000 0.000 0.318 18 S C -0.462 173.971 174.600 -0.278 0.000 1.083 18 S CA -0.639 57.457 58.200 -0.173 0.000 1.131 18 S CB -0.183 62.946 63.200 -0.119 0.000 0.973 18 S HN 0.477 nan 8.310 nan 0.000 0.468 19 C N 1.903 120.881 119.300 -0.536 0.000 2.354 19 C HA 0.933 5.393 4.460 0.000 0.000 0.381 19 C C 0.704 175.222 174.990 -0.786 0.000 1.240 19 C CA -0.750 57.895 59.018 -0.620 0.000 2.089 19 C CB 1.369 28.768 27.740 -0.568 0.000 2.234 19 C HN 0.687 nan 8.230 nan 0.000 0.544 20 S N -0.475 114.964 115.700 -0.436 0.000 2.533 20 S HA 0.640 5.110 4.470 0.000 0.000 0.271 20 S C -1.498 173.076 174.600 -0.044 0.000 1.143 20 S CA -0.483 57.582 58.200 -0.226 0.000 0.891 20 S CB 0.680 63.788 63.200 -0.152 0.000 1.105 20 S HN 0.582 nan 8.310 nan 0.000 0.468 21 I N 4.297 124.888 120.570 0.036 0.000 2.361 21 I HA 0.286 4.456 4.170 0.000 0.000 0.282 21 I C -0.098 175.979 176.117 -0.067 0.000 1.075 21 I CA -0.473 60.834 61.300 0.011 0.000 1.205 21 I CB 0.835 38.842 38.000 0.011 0.000 1.406 21 I HN 0.448 nan 8.210 nan 0.000 0.481 22 K N 7.256 127.620 120.400 -0.060 0.000 2.349 22 K HA 0.396 4.716 4.320 0.000 0.000 0.289 22 K C -0.646 175.902 176.600 -0.087 0.000 1.064 22 K CA -0.276 55.967 56.287 -0.074 0.000 0.947 22 K CB 0.851 33.322 32.500 -0.049 0.000 1.007 22 K HN 0.494 nan 8.250 nan 0.000 0.478 23 L N 5.499 126.635 121.223 -0.145 0.000 2.292 23 L HA 0.308 4.648 4.340 0.000 0.000 0.284 23 L C -2.123 174.737 176.870 -0.017 0.000 1.065 23 L CA -2.417 52.324 54.840 -0.165 0.000 0.806 23 L CB 0.657 42.403 42.059 -0.522 0.000 1.175 23 L HN 0.284 nan 8.230 nan 0.000 0.431 24 P HA 0.153 nan 4.420 nan 0.000 0.271 24 P C -0.483 176.893 177.300 0.125 0.000 1.220 24 P CA -0.137 63.018 63.100 0.093 0.000 0.768 24 P CB 0.567 32.325 31.700 0.097 0.000 0.848 25 I N 2.168 122.772 120.570 0.056 0.000 2.581 25 I HA 0.413 4.583 4.170 0.000 0.000 0.288 25 I C 1.615 177.742 176.117 0.015 0.000 1.047 25 I CA 1.259 62.582 61.300 0.039 0.000 1.374 25 I CB 0.268 38.272 38.000 0.006 0.000 1.423 25 I HN 0.708 nan 8.210 nan 0.000 0.549 26 G N 3.636 112.433 108.800 -0.005 0.000 3.709 26 G HA2 -0.080 3.880 3.960 0.000 0.000 0.196 26 G HA3 -0.080 3.880 3.960 0.000 0.000 0.196 26 G C 0.230 175.094 174.900 -0.061 0.000 1.177 26 G CA -0.512 44.571 45.100 -0.028 0.000 0.906 26 G HN 0.459 nan 8.290 nan 0.000 0.416 27 Q N 0.232 119.962 119.800 -0.117 0.000 2.823 27 Q HA 0.664 5.004 4.340 0.000 0.000 0.230 27 Q C -0.902 174.961 176.000 -0.229 0.000 1.026 27 Q CA -0.300 55.393 55.803 -0.183 0.000 0.940 27 Q CB 0.791 29.379 28.738 -0.249 0.000 1.382 27 Q HN 0.160 nan 8.270 nan 0.000 0.502 28 T N 1.048 115.450 114.554 -0.252 0.000 2.797 28 T HA 0.467 4.817 4.350 0.000 0.000 0.279 28 T C -1.145 173.389 174.700 -0.277 0.000 0.991 28 T CA -0.341 61.650 62.100 -0.183 0.000 0.979 28 T CB 0.128 68.954 68.868 -0.069 0.000 0.943 28 T HN 0.212 nan 8.240 nan 0.000 0.444 29 Y N 2.251 122.492 120.300 -0.098 0.000 2.434 29 Y HA 0.269 4.819 4.550 -0.000 0.000 0.341 29 Y C 1.574 177.501 175.900 0.045 0.000 0.965 29 Y CA -0.600 57.461 58.100 -0.065 0.000 1.205 29 Y CB 0.799 39.149 38.460 -0.182 0.000 1.121 29 Y HN 0.737 nan 8.280 nan 0.000 0.507 30 E N 1.721 122.060 120.200 0.232 0.000 2.086 30 E HA 0.072 4.422 4.350 0.000 0.000 0.190 30 E C -0.370 176.440 176.600 0.349 0.000 0.975 30 E CA 0.756 57.318 56.400 0.269 0.000 0.813 30 E CB 0.465 30.267 29.700 0.170 0.000 0.768 30 E HN 0.253 nan 8.360 nan 0.000 0.457 31 V N 1.177 121.242 119.914 0.252 0.000 2.932 31 V HA 0.361 4.481 4.120 0.000 0.000 0.307 31 V C -0.916 175.253 176.094 0.124 0.000 1.147 31 V CA -0.692 61.671 62.300 0.106 0.000 0.951 31 V CB 2.433 34.184 31.823 -0.121 0.000 1.031 31 V HN 0.061 nan 8.190 nan 0.000 0.426 32 I N 2.852 123.478 120.570 0.093 0.000 2.439 32 I HA 0.385 4.555 4.170 0.000 0.000 0.283 32 I C -1.072 175.083 176.117 0.063 0.000 1.023 32 I CA -0.367 60.990 61.300 0.096 0.000 1.100 32 I CB 1.740 39.797 38.000 0.096 0.000 1.238 32 I HN 0.578 nan 8.210 nan 0.000 0.445 33 D N 7.390 127.787 120.400 -0.005 0.000 2.347 33 D HA 0.248 4.888 4.640 0.000 0.000 0.235 33 D C -0.464 175.851 176.300 0.025 0.000 1.149 33 D CA -0.290 53.699 54.000 -0.019 0.000 0.850 33 D CB 2.249 43.006 40.800 -0.071 0.000 1.061 33 D HN 0.166 nan 8.370 nan 0.000 0.487 34 L N 2.946 124.209 121.223 0.067 0.000 2.262 34 L HA 0.284 4.624 4.340 0.000 0.000 0.288 34 L C -0.007 176.907 176.870 0.072 0.000 1.035 34 L CA -0.482 54.406 54.840 0.079 0.000 0.820 34 L CB 0.766 42.907 42.059 0.137 0.000 1.204 34 L HN 0.202 nan 8.230 nan 0.000 0.424 35 R N 4.505 125.021 120.500 0.027 0.000 2.297 35 R HA 0.478 4.818 4.340 0.000 0.000 0.308 35 R C -1.550 174.762 176.300 0.020 0.000 1.029 35 R CA -0.421 55.653 56.100 -0.042 0.000 0.929 35 R CB 0.699 30.960 30.300 -0.064 0.000 1.046 35 R HN 0.722 nan 8.270 nan 0.000 0.461 36 Y N 0.373 120.644 120.300 -0.047 0.000 2.545 36 Y HA 0.695 5.245 4.550 0.000 0.000 0.348 36 Y C -1.159 174.723 175.900 -0.031 0.000 1.002 36 Y CA -1.018 57.054 58.100 -0.045 0.000 1.039 36 Y CB 1.943 40.360 38.460 -0.072 0.000 1.271 36 Y HN 0.623 nan 8.280 nan 0.000 0.467 37 S N 0.393 116.175 115.700 0.136 0.000 2.543 37 S HA 0.579 5.049 4.470 0.000 0.000 0.274 37 S C 0.127 174.783 174.600 0.093 0.000 1.149 37 S CA -0.418 57.825 58.200 0.071 0.000 0.866 37 S CB 0.964 64.156 63.200 -0.014 0.000 1.111 37 S HN 2.421 nan 8.310 nan 0.000 0.457 38 G N -0.262 108.583 108.800 0.077 0.000 2.148 38 G HA2 -0.035 3.925 3.960 0.000 0.000 0.254 38 G HA3 -0.035 3.925 3.960 0.000 0.000 0.254 38 G C 0.062 175.002 174.900 0.067 0.000 0.981 38 G CA 0.377 45.513 45.100 0.059 0.000 0.670 38 G HN 1.915 nan 8.290 nan 0.000 0.528 39 V N -0.214 119.757 119.914 0.095 0.000 3.098 39 V HA 0.782 4.902 4.120 0.000 0.000 0.294 39 V C 0.209 176.330 176.094 0.044 0.000 1.351 39 V CA 0.561 62.896 62.300 0.059 0.000 0.999 39 V CB 2.183 34.032 31.823 0.043 0.000 1.104 39 V HN 1.287 nan 8.190 nan 0.000 0.438 40 T N 3.103 117.640 114.554 -0.028 0.000 2.918 40 T HA 0.570 4.920 4.350 0.000 0.000 0.283 40 T C -2.068 172.485 174.700 -0.245 0.000 1.001 40 T CA -1.539 60.508 62.100 -0.089 0.000 1.041 40 T CB 1.672 70.513 68.868 -0.044 0.000 1.028 40 T HN 0.497 nan 8.240 nan 0.000 0.511 41 P HA -0.042 nan 4.420 nan 0.000 0.218 41 P C 1.464 178.623 177.300 -0.234 0.000 1.148 41 P CA 0.893 63.731 63.100 -0.437 0.000 0.822 41 P CB -0.072 31.393 31.700 -0.390 0.000 0.784 42 S N -0.956 114.657 115.700 -0.146 0.000 2.515 42 S HA -0.085 4.385 4.470 0.000 0.000 0.231 42 S C 1.691 176.258 174.600 -0.056 0.000 0.987 42 S CA 0.719 58.871 58.200 -0.079 0.000 0.936 42 S CB -0.620 62.551 63.200 -0.049 0.000 0.766 42 S HN 0.318 nan 8.310 nan 0.000 0.528 43 Q N 0.159 119.917 119.800 -0.070 0.000 2.403 43 Q HA 0.223 4.563 4.340 0.000 0.000 0.203 43 Q C -0.366 175.624 176.000 -0.018 0.000 0.932 43 Q CA 0.287 56.070 55.803 -0.032 0.000 0.945 43 Q CB 0.294 29.018 28.738 -0.023 0.000 1.045 43 Q HN 0.383 nan 8.270 nan 0.000 0.511 44 I N 2.545 123.079 120.570 -0.060 0.000 2.316 44 I HA 0.182 4.352 4.170 0.000 0.000 0.286 44 I C -0.282 175.847 176.117 0.019 0.000 1.107 44 I CA 0.017 61.301 61.300 -0.028 0.000 1.219 44 I CB 0.349 38.234 38.000 -0.191 0.000 1.455 44 I HN -0.003 nan 8.210 nan 0.000 0.498 45 K N 4.813 125.262 120.400 0.081 0.000 2.109 45 K HA 0.361 4.681 4.320 0.000 0.000 0.243 45 K C 0.318 176.997 176.600 0.131 0.000 1.006 45 K CA -0.802 55.537 56.287 0.085 0.000 0.917 45 K CB 0.636 33.174 32.500 0.062 0.000 1.081 45 K HN 0.329 nan 8.250 nan 0.000 0.468 46 N N -0.244 118.527 118.700 0.117 0.000 2.669 46 N HA -0.158 4.582 4.740 0.000 0.000 0.266 46 N C -1.017 174.600 175.510 0.178 0.000 1.024 46 N CA 0.407 53.533 53.050 0.126 0.000 0.766 46 N CB -1.482 37.057 38.487 0.086 0.000 0.898 46 N HN 0.244 nan 8.380 nan 0.000 0.548 47 V N 1.264 121.310 119.914 0.220 0.000 2.427 47 V HA 0.173 4.293 4.120 0.000 0.000 0.268 47 V C 1.071 177.339 176.094 0.290 0.000 1.046 47 V CA 0.015 62.486 62.300 0.284 0.000 0.970 47 V CB 0.612 32.591 31.823 0.259 0.000 1.001 47 V HN 0.209 nan 8.190 nan 0.000 0.476 48 R N 3.553 124.192 120.500 0.230 0.000 2.480 48 R HA 0.617 4.957 4.340 0.000 0.000 0.306 48 R C -1.333 175.056 176.300 0.149 0.000 0.958 48 R CA -0.736 55.465 56.100 0.168 0.000 0.861 48 R CB 2.336 32.692 30.300 0.094 0.000 1.171 48 R HN 0.494 nan 8.270 nan 0.000 0.445 49 V N 3.652 123.662 119.914 0.160 0.000 2.348 49 V HA 0.189 4.309 4.120 0.000 0.000 0.270 49 V C -0.063 176.064 176.094 0.056 0.000 1.037 49 V CA -0.324 62.043 62.300 0.113 0.000 0.872 49 V CB 1.005 32.952 31.823 0.206 0.000 1.002 49 V HN 0.727 nan 8.190 nan 0.000 0.464 50 E N 5.659 125.862 120.200 0.006 0.000 2.187 50 E HA 0.591 4.941 4.350 0.000 0.000 0.268 50 E C -1.204 175.363 176.600 -0.056 0.000 0.896 50 E CA -0.692 55.709 56.400 0.001 0.000 0.766 50 E CB 2.528 32.233 29.700 0.009 0.000 1.142 50 E HN 0.497 nan 8.360 nan 0.000 0.408 51 L N 3.203 124.402 121.223 -0.039 0.000 2.316 51 L HA 0.284 4.624 4.340 0.000 0.000 0.280 51 L C -0.571 176.340 176.870 0.068 0.000 1.006 51 L CA -0.552 54.184 54.840 -0.173 0.000 0.836 51 L CB 0.880 42.544 42.059 -0.659 0.000 1.221 51 L HN 0.604 nan 8.230 nan 0.000 0.418 52 D N 3.116 123.534 120.400 0.029 0.000 2.907 52 D HA -0.174 4.466 4.640 0.000 0.000 0.226 52 D C 1.180 177.544 176.300 0.106 0.000 1.141 52 D CA 1.614 55.680 54.000 0.111 0.000 0.779 52 D CB -0.775 40.181 40.800 0.259 0.000 1.095 52 D HN 1.078 nan 8.370 nan 0.000 0.430 53 G N -0.993 107.844 108.800 0.063 0.000 2.225 53 G HA2 -0.399 3.561 3.960 0.000 0.000 0.254 53 G HA3 -0.399 3.561 3.960 0.000 0.000 0.254 53 G C 0.499 175.434 174.900 0.058 0.000 0.988 53 G CA 0.539 45.666 45.100 0.045 0.000 0.625 53 G HN 0.550 nan 8.290 nan 0.000 0.527 54 R N -0.201 120.367 120.500 0.113 0.000 2.457 54 R HA 0.688 5.028 4.340 0.000 0.000 0.284 54 R C 0.273 176.636 176.300 0.105 0.000 1.024 54 R CA -0.716 55.450 56.100 0.111 0.000 1.025 54 R CB 0.805 31.205 30.300 0.166 0.000 1.063 54 R HN 0.324 nan 8.270 nan 0.000 0.493 55 L N 4.132 125.379 121.223 0.040 0.000 2.367 55 L HA 0.184 4.524 4.340 0.000 0.000 0.275 55 L C -0.056 176.840 176.870 0.044 0.000 1.129 55 L CA 0.330 55.181 54.840 0.020 0.000 0.839 55 L CB 0.935 42.968 42.059 -0.042 0.000 1.133 55 L HN 0.798 nan 8.230 nan 0.000 0.453 56 L N 3.159 124.430 121.223 0.080 0.000 2.488 56 L HA 0.463 4.803 4.340 0.000 0.000 0.186 56 L C 0.466 177.390 176.870 0.090 0.000 1.124 56 L CA 0.735 55.650 54.840 0.125 0.000 0.838 56 L CB 0.279 42.417 42.059 0.132 0.000 1.107 56 L HN 0.667 nan 8.230 nan 0.000 0.494 57 S N -1.269 114.494 115.700 0.106 0.000 2.568 57 S HA 0.629 5.099 4.470 0.000 0.000 0.293 57 S C -0.793 173.825 174.600 0.031 0.000 1.089 57 S CA -0.434 57.804 58.200 0.064 0.000 0.945 57 S CB 1.866 65.162 63.200 0.160 0.000 1.077 57 S HN 0.328 nan 8.310 nan 0.000 0.485 58 T N 1.797 116.270 114.554 -0.135 0.000 2.916 58 T HA 0.700 5.050 4.350 0.000 0.000 0.298 58 T C -2.129 172.407 174.700 -0.275 0.000 1.031 58 T CA -0.360 61.690 62.100 -0.083 0.000 0.993 58 T CB 0.553 69.383 68.868 -0.064 0.000 1.045 58 T HN 0.467 nan 8.240 nan 0.000 0.454 59 Y N 3.152 123.478 120.300 0.043 0.000 2.346 59 Y HA 0.433 4.983 4.550 0.000 0.000 0.332 59 Y C 1.314 177.233 175.900 0.030 0.000 0.985 59 Y CA -0.997 57.114 58.100 0.018 0.000 1.112 59 Y CB 2.190 40.649 38.460 -0.002 0.000 1.170 59 Y HN 0.661 nan 8.280 nan 0.000 0.447 60 K N 0.859 121.350 120.400 0.151 0.000 2.074 60 K HA -0.132 4.188 4.320 0.000 0.000 0.209 60 K C 0.551 177.220 176.600 0.114 0.000 1.048 60 K CA 1.851 58.219 56.287 0.136 0.000 0.926 60 K CB 0.144 32.733 32.500 0.148 0.000 0.713 60 K HN 0.796 nan 8.250 nan 0.000 0.444 61 T N -3.555 111.059 114.554 0.100 0.000 2.843 61 T HA 0.175 4.525 4.350 0.000 0.000 0.302 61 T C 0.401 175.085 174.700 -0.027 0.000 1.232 61 T CA -0.930 61.189 62.100 0.032 0.000 1.009 61 T CB 1.131 70.000 68.868 0.001 0.000 1.254 61 T HN -0.039 nan 8.240 nan 0.000 0.504 62 L N 1.808 122.953 121.223 -0.130 0.000 2.353 62 L HA 0.143 4.483 4.340 0.000 0.000 0.220 62 L C 2.150 178.859 176.870 -0.268 0.000 1.133 62 L CA 1.684 56.361 54.840 -0.271 0.000 0.798 62 L CB -1.087 40.760 42.059 -0.355 0.000 0.922 62 L HN 0.860 nan 8.230 nan 0.000 0.445 63 N N -0.573 118.021 118.700 -0.175 0.000 2.381 63 N HA -0.184 4.556 4.740 0.000 0.000 0.182 63 N C 1.490 176.937 175.510 -0.106 0.000 1.025 63 N CA 1.240 54.205 53.050 -0.140 0.000 0.888 63 N CB -0.089 38.342 38.487 -0.093 0.000 0.965 63 N HN 0.397 nan 8.380 nan 0.000 0.438 64 D N -0.472 119.895 120.400 -0.055 0.000 2.269 64 D HA -0.101 4.539 4.640 0.000 0.000 0.208 64 D C 1.647 177.953 176.300 0.010 0.000 0.963 64 D CA 0.411 54.427 54.000 0.026 0.000 0.864 64 D CB 0.175 41.073 40.800 0.164 0.000 0.936 64 D HN 0.276 nan 8.370 nan 0.000 0.505 65 L N 0.761 121.850 121.223 -0.223 0.000 2.179 65 L HA 0.016 4.356 4.340 0.000 0.000 0.208 65 L C 2.026 178.727 176.870 -0.281 0.000 1.096 65 L CA 0.984 55.553 54.840 -0.452 0.000 0.779 65 L CB -0.180 41.290 42.059 -0.983 0.000 0.922 65 L HN -0.088 nan 8.230 nan 0.000 0.443 66 I N -1.041 119.392 120.570 -0.228 0.000 2.315 66 I HA -0.285 3.885 4.170 0.000 0.000 0.248 66 I C 2.185 178.235 176.117 -0.111 0.000 1.117 66 I CA 1.171 62.381 61.300 -0.151 0.000 1.404 66 I CB -0.190 37.736 38.000 -0.123 0.000 1.071 66 I HN 0.240 nan 8.210 nan 0.000 0.419 67 L N 0.265 121.423 121.223 -0.107 0.000 2.156 67 L HA -0.175 4.165 4.340 0.000 0.000 0.208 67 L C 2.557 179.352 176.870 -0.126 0.000 1.095 67 L CA 1.149 55.926 54.840 -0.105 0.000 0.770 67 L CB -0.574 41.425 42.059 -0.101 0.000 0.914 67 L HN 0.315 nan 8.230 nan 0.000 0.439 68 E N 0.643 120.779 120.200 -0.106 0.000 2.077 68 E HA -0.233 4.117 4.350 0.000 0.000 0.193 68 E C 1.816 178.394 176.600 -0.036 0.000 0.989 68 E CA 1.422 57.772 56.400 -0.084 0.000 0.800 68 E CB 0.131 29.842 29.700 0.018 0.000 0.746 68 E HN 0.445 nan 8.360 nan 0.000 0.452 69 N N -0.099 118.570 118.700 -0.051 0.000 2.216 69 N HA -0.076 4.664 4.740 0.000 0.000 0.183 69 N C 1.774 177.251 175.510 -0.055 0.000 1.017 69 N CA 1.625 54.647 53.050 -0.046 0.000 0.861 69 N CB -0.548 37.905 38.487 -0.057 0.000 0.986 69 N HN 0.171 nan 8.380 nan 0.000 0.428 70 T N 1.000 115.510 114.554 -0.075 0.000 2.788 70 T HA -0.102 4.248 4.350 0.000 0.000 0.268 70 T C 1.945 176.586 174.700 -0.098 0.000 1.044 70 T CA 0.809 62.864 62.100 -0.076 0.000 1.139 70 T CB 0.037 68.861 68.868 -0.074 0.000 0.867 70 T HN 0.241 nan 8.240 nan 0.000 0.454 71 R N 0.193 120.600 120.500 -0.155 0.000 2.105 71 R HA -0.118 4.222 4.340 0.000 0.000 0.239 71 R C 1.902 178.039 176.300 -0.271 0.000 1.135 71 R CA 1.304 57.261 56.100 -0.240 0.000 0.967 71 R CB -0.162 29.928 30.300 -0.351 0.000 0.861 71 R HN 0.509 nan 8.270 nan 0.000 0.442 72 H N 0.226 119.240 119.070 -0.093 0.000 2.539 72 H HA 0.113 4.669 4.556 -0.000 0.000 0.267 72 H C 0.200 175.472 175.328 -0.093 0.000 0.982 72 H CA 0.372 56.362 56.048 -0.095 0.000 1.146 72 H CB 0.435 30.120 29.762 -0.129 0.000 1.382 72 H HN 0.123 nan 8.280 nan 0.000 0.577 73 K N 0.931 121.326 120.400 -0.008 0.000 3.117 73 K HA -0.176 4.144 4.320 0.000 0.000 0.269 73 K C -0.075 176.505 176.600 -0.033 0.000 1.098 73 K CA 0.330 56.602 56.287 -0.024 0.000 0.785 73 K CB -0.960 31.528 32.500 -0.020 0.000 1.242 73 K HN 0.389 nan 8.250 nan 0.000 0.491 74 R N 1.170 121.638 120.500 -0.054 0.000 2.560 74 R HA 0.163 4.503 4.340 0.000 0.000 0.270 74 R C 0.413 176.683 176.300 -0.050 0.000 1.074 74 R CA -0.823 55.219 56.100 -0.097 0.000 1.140 74 R CB 0.432 30.589 30.300 -0.237 0.000 1.073 74 R HN -0.066 nan 8.270 nan 0.000 0.527 75 K N 2.397 122.783 120.400 -0.025 0.000 2.453 75 K HA 0.024 4.344 4.320 0.000 0.000 0.280 75 K C -0.678 175.925 176.600 0.005 0.000 1.045 75 K CA 0.567 56.853 56.287 -0.001 0.000 1.059 75 K CB 0.197 32.706 32.500 0.015 0.000 0.901 75 K HN 0.348 nan 8.250 nan 0.000 0.475 76 I N 4.207 124.772 120.570 -0.007 0.000 2.404 76 I HA 0.342 4.512 4.170 0.000 0.000 0.293 76 I C -0.290 175.820 176.117 -0.011 0.000 0.992 76 I CA -0.824 60.471 61.300 -0.009 0.000 1.149 76 I CB 1.390 39.380 38.000 -0.018 0.000 1.315 76 I HN 0.563 nan 8.210 nan 0.000 0.446 77 K N 4.444 124.835 120.400 -0.014 0.000 2.482 77 K HA 0.728 5.048 4.320 0.000 0.000 0.251 77 K C -0.755 175.820 176.600 -0.042 0.000 0.936 77 K CA -0.425 55.844 56.287 -0.030 0.000 0.791 77 K CB 2.018 34.494 32.500 -0.039 0.000 1.213 77 K HN 0.702 nan 8.250 nan 0.000 0.428 78 A N 2.306 125.097 122.820 -0.048 0.000 2.488 78 A HA 0.480 4.800 4.320 0.000 0.000 0.249 78 A C 1.133 178.596 177.584 -0.202 0.000 1.083 78 A CA 0.939 52.938 52.037 -0.063 0.000 0.768 78 A CB -0.661 18.316 19.000 -0.038 0.000 1.017 78 A HN 1.344 nan 8.150 nan 0.000 0.496 79 G N 0.656 109.183 108.800 -0.455 0.000 2.176 79 G HA2 -0.053 3.907 3.960 0.000 0.000 0.232 79 G HA3 -0.053 3.907 3.960 0.000 0.000 0.232 79 G C 0.015 174.354 174.900 -0.935 0.000 0.986 79 G CA 0.125 44.688 45.100 -0.895 0.000 0.643 79 G HN 1.797 nan 8.290 nan 0.000 0.522 80 V N -0.635 118.992 119.914 -0.478 0.000 2.932 80 V HA 0.817 4.937 4.120 0.000 0.000 0.307 80 V C -0.654 175.479 176.094 0.064 0.000 1.147 80 V CA -0.591 61.616 62.300 -0.156 0.000 0.951 80 V CB 2.087 33.838 31.823 -0.120 0.000 1.031 80 V HN 0.869 nan 8.190 nan 0.000 0.426 81 V N 2.833 122.802 119.914 0.092 0.000 2.623 81 V HA 0.708 4.828 4.120 0.000 0.000 0.304 81 V C -0.291 175.727 176.094 -0.125 0.000 1.054 81 V CA 0.122 62.406 62.300 -0.028 0.000 0.882 81 V CB 2.516 34.284 31.823 -0.091 0.000 1.002 81 V HN 1.018 nan 8.190 nan 0.000 0.424 82 S N 5.974 121.566 115.700 -0.179 0.000 2.565 82 S HA 0.671 5.141 4.470 0.000 0.000 0.290 82 S C -0.814 173.546 174.600 -0.400 0.000 1.150 82 S CA -0.271 57.786 58.200 -0.238 0.000 1.058 82 S CB 1.395 64.389 63.200 -0.342 0.000 1.032 82 S HN 0.563 nan 8.310 nan 0.000 0.510 83 F N 2.523 122.229 119.950 -0.406 0.000 2.303 83 F HA 0.238 4.765 4.527 0.000 0.000 0.368 83 F C 0.893 176.269 175.800 -0.707 0.000 1.105 83 F CA -0.491 57.178 58.000 -0.552 0.000 1.153 83 F CB 0.488 39.117 39.000 -0.619 0.000 1.362 83 F HN 0.544 nan 8.300 nan 0.000 0.511 84 H N 5.482 124.358 119.070 -0.324 0.000 3.008 84 H HA 0.071 4.627 4.556 -0.000 0.000 0.268 84 H C 0.462 175.665 175.328 -0.209 0.000 1.323 84 H CA 0.102 56.027 56.048 -0.206 0.000 1.401 84 H CB 0.392 30.072 29.762 -0.137 0.000 1.556 84 H HN 0.588 nan 8.280 nan 0.000 0.502 85 F N 1.216 121.282 119.950 0.192 0.000 2.149 85 F HA -0.082 4.445 4.527 0.000 0.000 0.294 85 F C 1.510 177.445 175.800 0.225 0.000 1.095 85 F CA 0.325 58.447 58.000 0.204 0.000 1.276 85 F CB 0.010 39.119 39.000 0.182 0.000 1.023 85 F HN 0.179 nan 8.300 nan 0.000 0.480 86 V N 2.491 122.627 119.914 0.371 0.000 2.521 86 V HA 0.079 4.199 4.120 0.000 0.000 0.286 86 V C 0.285 176.478 176.094 0.165 0.000 1.034 86 V CA -0.409 62.068 62.300 0.295 0.000 1.045 86 V CB 0.554 32.522 31.823 0.241 0.000 0.974 86 V HN 0.130 nan 8.190 nan 0.000 0.480 87 R N 6.604 127.147 120.500 0.071 0.000 2.235 87 R HA 0.241 4.581 4.340 0.000 0.000 0.338 87 R C -1.881 174.368 176.300 -0.084 0.000 1.087 87 R CA -1.576 54.437 56.100 -0.145 0.000 0.948 87 R CB 0.835 30.857 30.300 -0.463 0.000 1.099 87 R HN 0.494 nan 8.270 nan 0.000 0.483 88 P HA -0.117 nan 4.420 nan 0.000 0.222 88 P C 0.133 177.391 177.300 -0.069 0.000 1.147 88 P CA 0.994 64.061 63.100 -0.054 0.000 0.790 88 P CB 0.400 32.056 31.700 -0.074 0.000 0.780 89 E N -1.731 118.388 120.200 -0.135 0.000 2.481 89 E HA 0.043 4.393 4.350 0.000 0.000 0.195 89 E C 0.582 177.152 176.600 -0.051 0.000 1.047 89 E CA 0.285 56.629 56.400 -0.093 0.000 0.867 89 E CB -0.587 29.036 29.700 -0.129 0.000 0.858 89 E HN 0.172 nan 8.360 nan 0.000 0.513 90 M N 1.467 121.039 119.600 -0.047 0.000 2.249 90 M HA 0.107 4.587 4.480 0.000 0.000 0.340 90 M C 0.084 176.405 176.300 0.036 0.000 1.166 90 M CA 0.492 55.798 55.300 0.011 0.000 1.115 90 M CB 0.117 32.767 32.600 0.082 0.000 1.606 90 M HN -0.213 nan 8.290 nan 0.000 0.448 91 K N 1.453 121.880 120.400 0.044 0.000 2.378 91 K HA 0.579 4.899 4.320 0.000 0.000 0.252 91 K C -0.020 176.614 176.600 0.057 0.000 0.931 91 K CA -0.510 55.806 56.287 0.048 0.000 0.794 91 K CB 2.187 34.715 32.500 0.047 0.000 1.181 91 K HN 0.874 nan 8.250 nan 0.000 0.425 92 G N 0.387 109.220 108.800 0.055 0.000 2.444 92 G HA2 0.304 4.264 3.960 0.000 0.000 0.268 92 G HA3 0.304 4.264 3.960 0.000 0.000 0.268 92 G C 0.559 175.500 174.900 0.067 0.000 1.203 92 G CA -0.455 44.681 45.100 0.061 0.000 0.835 92 G HN 0.348 nan 8.290 nan 0.000 0.543 93 V N 1.147 121.114 119.914 0.089 0.000 2.908 93 V HA 0.212 4.332 4.120 0.000 0.000 0.240 93 V C 1.363 177.478 176.094 0.035 0.000 1.117 93 V CA 1.098 63.441 62.300 0.072 0.000 1.133 93 V CB -0.013 31.874 31.823 0.106 0.000 0.857 93 V HN 0.621 nan 8.190 nan 0.000 0.478 94 N N -0.477 118.243 118.700 0.033 0.000 2.170 94 N HA 0.318 5.058 4.740 0.000 0.000 0.222 94 N C -0.443 175.074 175.510 0.012 0.000 1.218 94 N CA 0.602 53.655 53.050 0.004 0.000 0.889 94 N CB 1.827 40.296 38.487 -0.031 0.000 1.083 94 N HN 0.558 nan 8.380 nan 0.000 0.520 95 V N -2.955 116.976 119.914 0.028 0.000 3.167 95 V HA 0.655 4.775 4.120 0.000 0.000 0.310 95 V C 0.348 176.459 176.094 0.027 0.000 1.207 95 V CA -1.002 61.311 62.300 0.022 0.000 1.059 95 V CB 1.042 32.876 31.823 0.018 0.000 1.079 95 V HN 0.084 nan 8.190 nan 0.000 0.446 96 T N -1.480 113.089 114.554 0.024 0.000 2.860 96 T HA 0.220 4.570 4.350 0.000 0.000 0.299 96 T C 0.564 175.286 174.700 0.036 0.000 1.045 96 T CA 0.470 62.587 62.100 0.028 0.000 1.071 96 T CB 0.630 69.513 68.868 0.025 0.000 0.985 96 T HN 0.764 nan 8.240 nan 0.000 0.537 97 D N 0.515 120.938 120.400 0.038 0.000 2.123 97 D HA -0.071 4.569 4.640 0.000 0.000 0.196 97 D C 2.087 178.419 176.300 0.053 0.000 0.992 97 D CA 0.964 54.992 54.000 0.045 0.000 0.833 97 D CB -0.328 40.496 40.800 0.040 0.000 0.954 97 D HN 0.501 nan 8.370 nan 0.000 0.455 98 L N 0.248 121.500 121.223 0.049 0.000 2.042 98 L HA -0.180 4.160 4.340 0.000 0.000 0.210 98 L C 2.450 179.357 176.870 0.062 0.000 1.076 98 L CA 0.754 55.627 54.840 0.056 0.000 0.749 98 L CB -0.276 41.812 42.059 0.047 0.000 0.893 98 L HN -0.011 nan 8.230 nan 0.000 0.432 99 V N -0.873 119.069 119.914 0.047 0.000 2.427 99 V HA -0.282 3.838 4.120 0.000 0.000 0.248 99 V C 2.360 178.479 176.094 0.041 0.000 1.051 99 V CA 1.596 63.918 62.300 0.037 0.000 1.048 99 V CB -0.379 31.455 31.823 0.018 0.000 0.666 99 V HN 0.424 nan 8.190 nan 0.000 0.456 100 Q N -0.081 119.752 119.800 0.054 0.000 2.167 100 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 100 Q C 2.172 178.297 176.000 0.207 0.000 0.970 100 Q CA 1.654 57.503 55.803 0.076 0.000 0.855 100 Q CB -0.187 28.595 28.738 0.072 0.000 0.911 100 Q HN 0.740 nan 8.270 nan 0.000 0.438 101 Q N -0.948 118.960 119.800 0.180 0.000 2.089 101 Q HA 0.016 4.356 4.340 0.000 0.000 0.195 101 Q C 1.988 178.157 176.000 0.282 0.000 0.963 101 Q CA 0.993 56.933 55.803 0.228 0.000 0.834 101 Q CB -0.011 28.802 28.738 0.125 0.000 0.906 101 Q HN 0.239 nan 8.270 nan 0.000 0.452 102 R N 0.725 121.337 120.500 0.186 0.000 2.189 102 R HA -0.010 4.330 4.340 0.000 0.000 0.223 102 R C 2.215 178.614 176.300 0.164 0.000 1.092 102 R CA 0.972 57.173 56.100 0.168 0.000 0.989 102 R CB -0.332 30.033 30.300 0.108 0.000 0.876 102 R HN 0.337 nan 8.270 nan 0.000 0.457 103 M N 0.174 119.847 119.600 0.121 0.000 2.446 103 M HA -0.117 4.363 4.480 0.000 0.000 0.263 103 M C 0.471 176.768 176.300 -0.005 0.000 1.066 103 M CA 1.695 56.989 55.300 -0.010 0.000 1.087 103 M CB 0.088 32.573 32.600 -0.191 0.000 1.406 103 M HN 0.070 nan 8.290 nan 0.000 0.459 104 F N 1.057 121.142 119.950 0.224 0.000 2.765 104 F HA 0.370 4.897 4.527 0.000 0.000 0.302 104 F C 1.539 177.486 175.800 0.244 0.000 1.111 104 F CA -0.066 58.104 58.000 0.283 0.000 1.359 104 F CB -0.456 38.708 39.000 0.273 0.000 1.097 104 F HN 0.117 nan 8.300 nan 0.000 0.577 105 A N 0.913 123.930 122.820 0.327 0.000 2.520 105 A HA 0.153 4.473 4.320 0.000 0.000 0.235 105 A C -0.054 177.603 177.584 0.120 0.000 1.065 105 A CA -0.335 51.851 52.037 0.249 0.000 0.764 105 A CB -0.005 19.095 19.000 0.167 0.000 1.002 105 A HN 0.243 nan 8.150 nan 0.000 0.502 106 L N 3.334 124.535 121.223 -0.037 0.000 2.404 106 L HA 0.465 4.805 4.340 0.000 0.000 0.277 106 L C 0.860 177.654 176.870 -0.127 0.000 1.184 106 L CA 0.398 55.084 54.840 -0.257 0.000 1.013 106 L CB -0.390 41.146 42.059 -0.871 0.000 1.318 106 L HN 0.684 nan 8.230 nan 0.000 0.435 107 G N 1.986 110.739 108.800 -0.078 0.000 2.483 107 G HA2 0.358 4.318 3.960 0.000 0.000 0.248 107 G HA3 0.358 4.318 3.960 0.000 0.000 0.248 107 G C 0.681 175.525 174.900 -0.093 0.000 1.248 107 G CA 0.287 45.352 45.100 -0.058 0.000 0.838 107 G HN 0.710 nan 8.290 nan 0.000 0.566 108 T N -1.504 113.013 114.554 -0.061 0.000 3.040 108 T HA 0.160 4.510 4.350 0.000 0.000 0.266 108 T C 0.695 175.364 174.700 -0.051 0.000 1.005 108 T CA -0.214 61.843 62.100 -0.070 0.000 0.906 108 T CB 0.132 69.003 68.868 0.004 0.000 1.082 108 T HN 0.240 nan 8.240 nan 0.000 0.531 109 V N 2.484 122.379 119.914 -0.031 0.000 2.557 109 V HA 0.412 4.532 4.120 0.000 0.000 0.301 109 V C 1.749 177.849 176.094 0.009 0.000 1.026 109 V CA 1.613 63.908 62.300 -0.009 0.000 1.137 109 V CB -0.178 31.644 31.823 -0.002 0.000 0.917 109 V HN 0.922 nan 8.190 nan 0.000 0.484 110 G N 4.011 112.822 108.800 0.018 0.000 2.195 110 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 110 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 110 G C 0.131 175.061 174.900 0.050 0.000 0.984 110 G CA 0.043 45.169 45.100 0.045 0.000 0.633 110 G HN 0.540 nan 8.290 nan 0.000 0.525 111 L N 0.545 121.772 121.223 0.007 0.000 2.439 111 L HA 0.458 4.798 4.340 0.000 0.000 0.261 111 L C 1.745 178.615 176.870 0.001 0.000 1.153 111 L CA 0.508 55.338 54.840 -0.017 0.000 0.808 111 L CB 1.208 43.200 42.059 -0.111 0.000 1.126 111 L HN 0.162 nan 8.230 nan 0.000 0.460 112 T N -1.340 113.221 114.554 0.011 0.000 3.018 112 T HA 0.057 4.407 4.350 0.000 0.000 0.246 112 T C 0.296 174.992 174.700 -0.007 0.000 1.026 112 T CA 0.525 62.632 62.100 0.012 0.000 1.081 112 T CB 0.334 69.220 68.868 0.030 0.000 0.970 112 T HN 0.793 nan 8.240 nan 0.000 0.475 113 T N -0.988 113.552 114.554 -0.023 0.000 3.041 113 T HA 0.552 4.902 4.350 0.000 0.000 0.321 113 T C -1.476 173.172 174.700 -0.086 0.000 1.184 113 T CA -0.841 61.234 62.100 -0.042 0.000 1.050 113 T CB 1.415 70.267 68.868 -0.026 0.000 1.159 113 T HN 0.024 nan 8.240 nan 0.000 0.469 114 C N 2.860 122.096 119.300 -0.107 0.000 2.383 114 C HA 0.764 5.224 4.460 0.000 0.000 0.330 114 C C -0.455 174.439 174.990 -0.160 0.000 1.168 114 C CA -0.096 58.822 59.018 -0.166 0.000 1.374 114 C CB -0.128 27.487 27.740 -0.209 0.000 2.014 114 C HN 1.080 nan 8.230 nan 0.000 0.439 115 E N 3.215 123.334 120.200 -0.135 0.000 2.343 115 E HA 0.625 4.975 4.350 0.000 0.000 0.270 115 E C -1.185 175.359 176.600 -0.092 0.000 0.895 115 E CA -0.584 55.752 56.400 -0.107 0.000 0.767 115 E CB 1.819 31.479 29.700 -0.067 0.000 1.248 115 E HN 0.652 nan 8.360 nan 0.000 0.440 116 I N 3.322 123.849 120.570 -0.071 0.000 2.595 116 I HA 0.246 4.416 4.170 0.000 0.000 0.275 116 I C -0.655 175.536 176.117 0.124 0.000 1.092 116 I CA -0.430 60.858 61.300 -0.019 0.000 1.145 116 I CB 0.979 38.873 38.000 -0.177 0.000 1.276 116 I HN 0.202 nan 8.210 nan 0.000 0.497 117 K N 5.746 126.205 120.400 0.099 0.000 2.118 117 K HA 0.753 5.073 4.320 0.000 0.000 0.264 117 K C -0.793 175.937 176.600 0.218 0.000 1.000 117 K CA -0.238 56.076 56.287 0.046 0.000 0.929 117 K CB 1.204 33.692 32.500 -0.020 0.000 1.021 117 K HN 0.407 nan 8.250 nan 0.000 0.463 118 F N -2.029 117.930 119.950 0.014 0.000 2.770 118 F HA 0.371 4.898 4.527 0.000 0.000 0.313 118 F C -1.864 173.943 175.800 0.011 0.000 1.154 118 F CA -1.375 56.639 58.000 0.024 0.000 0.923 118 F CB 1.145 40.164 39.000 0.032 0.000 1.301 118 F HN 0.257 nan 8.300 nan 0.000 0.449 119 D N 2.491 123.005 120.400 0.190 0.000 2.362 119 D HA 0.506 5.146 4.640 0.000 0.000 0.247 119 D C -0.367 176.041 176.300 0.180 0.000 1.050 119 D CA -0.105 53.945 54.000 0.083 0.000 0.839 119 D CB 2.815 43.642 40.800 0.045 0.000 1.283 119 D HN 0.595 nan 8.370 nan 0.000 0.477 120 I N 1.271 121.919 120.570 0.130 0.000 2.325 120 I HA 0.081 4.251 4.170 0.000 0.000 0.291 120 I C 0.715 176.872 176.117 0.067 0.000 1.019 120 I CA -0.678 60.701 61.300 0.133 0.000 1.302 120 I CB 0.802 38.883 38.000 0.136 0.000 1.401 120 I HN 0.203 nan 8.210 nan 0.000 0.485 121 D N 4.643 125.075 120.400 0.054 0.000 2.443 121 D HA -0.102 4.538 4.640 0.000 0.000 0.234 121 D C 1.178 177.494 176.300 0.026 0.000 1.172 121 D CA 0.483 54.502 54.000 0.032 0.000 0.878 121 D CB 0.953 41.766 40.800 0.021 0.000 1.204 121 D HN 0.574 nan 8.370 nan 0.000 0.453 122 E N 1.483 121.694 120.200 0.018 0.000 2.204 122 E HA -0.151 4.199 4.350 0.000 0.000 0.194 122 E C 1.506 178.114 176.600 0.014 0.000 0.989 122 E CA 0.753 57.161 56.400 0.014 0.000 0.824 122 E CB -0.019 29.687 29.700 0.009 0.000 0.756 122 E HN 0.560 nan 8.360 nan 0.000 0.477 123 A N 0.810 123.638 122.820 0.013 0.000 2.206 123 A HA 0.245 4.565 4.320 0.000 0.000 0.211 123 A C 1.116 178.709 177.584 0.015 0.000 1.158 123 A CA 0.538 52.582 52.037 0.012 0.000 0.761 123 A CB -0.224 18.782 19.000 0.009 0.000 0.801 123 A HN 0.250 nan 8.150 nan 0.000 0.473 124 A N 0.028 122.860 122.820 0.020 0.000 2.561 124 A HA 0.396 4.716 4.320 0.000 0.000 0.251 124 A C 1.605 179.204 177.584 0.025 0.000 1.062 124 A CA 0.532 52.584 52.037 0.025 0.000 0.761 124 A CB -0.240 18.781 19.000 0.035 0.000 0.986 124 A HN 1.182 nan 8.150 nan 0.000 0.510 125 A N 3.111 125.946 122.820 0.025 0.000 1.842 125 A HA 0.260 4.580 4.320 0.000 0.000 0.217 125 A C 1.512 179.111 177.584 0.025 0.000 1.206 125 A CA 1.831 53.882 52.037 0.023 0.000 0.630 125 A CB -0.549 18.465 19.000 0.024 0.000 0.839 125 A HN 2.110 nan 8.150 nan 0.000 0.447 126 G N -0.659 108.160 108.800 0.031 0.000 4.101 126 G HA2 0.476 4.436 3.960 0.000 0.000 0.262 126 G HA3 0.476 4.436 3.960 0.000 0.000 0.262 126 G C -2.966 171.959 174.900 0.042 0.000 1.181 126 G CA -0.410 44.709 45.100 0.032 0.000 0.640 126 G HN 0.270 nan 8.290 nan 0.000 0.467 127 P HA 0.044 nan 4.420 nan 0.000 0.261 127 P C -0.602 176.739 177.300 0.068 0.000 1.165 127 P CA 0.742 63.883 63.100 0.068 0.000 0.759 127 P CB 1.033 32.779 31.700 0.078 0.000 0.772 128 K N 3.108 123.554 120.400 0.077 0.000 2.637 128 K HA 0.510 4.830 4.320 0.000 0.000 0.248 128 K C -0.949 175.698 176.600 0.079 0.000 0.971 128 K CA -0.457 55.869 56.287 0.065 0.000 0.858 128 K CB 1.148 33.673 32.500 0.041 0.000 1.170 128 K HN 0.365 nan 8.250 nan 0.000 0.443 129 L N 1.918 123.192 121.223 0.085 0.000 2.408 129 L HA 0.610 4.950 4.340 0.000 0.000 0.268 129 L C -0.517 176.395 176.870 0.070 0.000 0.986 129 L CA -0.667 54.225 54.840 0.087 0.000 0.820 129 L CB 2.183 44.307 42.059 0.108 0.000 1.303 129 L HN 0.639 nan 8.230 nan 0.000 0.411 130 S N 1.154 116.884 115.700 0.050 0.000 2.588 130 S HA 0.982 5.452 4.470 0.000 0.000 0.275 130 S C -0.952 173.667 174.600 0.031 0.000 1.130 130 S CA -0.709 57.514 58.200 0.038 0.000 0.855 130 S CB 2.355 65.569 63.200 0.023 0.000 1.116 130 S HN 0.838 nan 8.310 nan 0.000 0.472 131 A N 1.113 123.949 122.820 0.027 0.000 2.475 131 A HA 0.857 5.177 4.320 0.000 0.000 0.301 131 A C -1.142 176.453 177.584 0.019 0.000 1.059 131 A CA -0.801 51.248 52.037 0.020 0.000 0.710 131 A CB 0.983 19.989 19.000 0.011 0.000 1.288 131 A HN 0.858 nan 8.150 nan 0.000 0.408 132 I N 1.083 121.659 120.570 0.010 0.000 2.509 132 I HA 0.620 4.790 4.170 0.000 0.000 0.293 132 I C 0.266 176.390 176.117 0.011 0.000 1.020 132 I CA -0.583 60.721 61.300 0.007 0.000 1.088 132 I CB 2.211 40.196 38.000 -0.024 0.000 1.267 132 I HN 0.769 nan 8.210 nan 0.000 0.430 133 A N 5.699 128.548 122.820 0.048 0.000 2.318 133 A HA 0.590 4.910 4.320 0.000 0.000 0.317 133 A C -0.810 176.788 177.584 0.023 0.000 1.159 133 A CA -0.547 51.554 52.037 0.107 0.000 0.799 133 A CB 0.875 20.047 19.000 0.287 0.000 1.194 133 A HN 0.712 nan 8.150 nan 0.000 0.479 134 Q N 2.340 122.122 119.800 -0.031 0.000 2.465 134 Q HA 0.298 4.638 4.340 0.000 0.000 0.237 134 Q C -0.648 175.385 176.000 0.056 0.000 1.051 134 Q CA -0.075 55.668 55.803 -0.100 0.000 0.874 134 Q CB 1.085 29.655 28.738 -0.279 0.000 1.207 134 Q HN 0.668 nan 8.270 nan 0.000 0.508 135 K N 0.650 121.087 120.400 0.063 0.000 2.211 135 K HA 0.677 4.997 4.320 0.000 0.000 0.237 135 K C -0.115 176.485 176.600 0.000 0.000 1.002 135 K CA -0.685 55.565 56.287 -0.062 0.000 0.885 135 K CB 1.549 33.896 32.500 -0.254 0.000 1.136 135 K HN 0.551 nan 8.250 nan 0.000 0.448 136 S N -1.406 114.259 115.700 -0.057 0.000 2.705 136 S HA 0.287 4.757 4.470 0.000 0.000 0.280 136 S C -0.556 174.010 174.600 -0.055 0.000 1.174 136 S CA -1.024 57.164 58.200 -0.021 0.000 0.823 136 S CB 1.069 64.279 63.200 0.018 0.000 1.162 136 S HN 0.335 nan 8.310 nan 0.000 0.487 137 V N 1.601 121.496 119.914 -0.032 0.000 2.843 137 V HA 0.363 4.483 4.120 0.000 0.000 0.305 137 V C 1.301 177.368 176.094 -0.045 0.000 1.120 137 V CA 1.142 63.420 62.300 -0.036 0.000 1.254 137 V CB 0.019 31.831 31.823 -0.019 0.000 0.901 137 V HN 1.241 nan 8.190 nan 0.000 0.503 138 G N 4.695 113.465 108.800 -0.050 0.000 2.432 138 G HA2 0.475 4.435 3.960 0.000 0.000 0.239 138 G HA3 0.475 4.435 3.960 0.000 0.000 0.239 138 G C 0.003 174.888 174.900 -0.025 0.000 1.291 138 G CA 0.523 45.593 45.100 -0.049 0.000 0.863 138 G HN 1.362 nan 8.290 nan 0.000 0.560 139 T N -1.570 112.971 114.554 -0.022 0.000 2.843 139 T HA 0.719 5.069 4.350 0.000 0.000 0.302 139 T C 0.059 174.759 174.700 -0.000 0.000 1.232 139 T CA -0.120 61.979 62.100 -0.003 0.000 1.009 139 T CB 1.450 70.322 68.868 0.007 0.000 1.254 139 T HN 1.383 nan 8.240 nan 0.000 0.504 140 A N 1.486 124.319 122.820 0.021 0.000 2.386 140 A HA 0.595 4.915 4.320 0.000 0.000 0.246 140 A C -1.285 176.315 177.584 0.027 0.000 1.089 140 A CA -1.270 50.788 52.037 0.036 0.000 0.790 140 A CB -0.681 18.363 19.000 0.073 0.000 1.042 140 A HN 0.699 nan 8.150 nan 0.000 0.497 141 P HA -0.178 nan 4.420 nan 0.000 0.215 141 P C 1.181 178.524 177.300 0.072 0.000 1.157 141 P CA 1.814 64.883 63.100 -0.051 0.000 0.874 141 P CB -0.046 31.557 31.700 -0.162 0.000 0.790 142 S N -2.576 113.220 115.700 0.160 0.000 3.416 142 S HA -0.254 4.216 4.470 0.000 0.000 0.627 142 S C -0.249 174.463 174.600 0.187 0.000 2.746 142 S CA 0.447 58.750 58.200 0.172 0.000 3.896 142 S CB -1.768 61.510 63.200 0.129 0.000 0.264 142 S HN 0.285 nan 8.310 nan 0.000 1.229 143 W N 2.535 123.813 121.300 -0.036 0.000 2.489 143 W HA 0.442 5.102 4.660 0.000 0.000 0.327 143 W C -0.794 175.706 176.519 -0.031 0.000 1.436 143 W CA -0.166 57.115 57.345 -0.107 0.000 1.315 143 W CB -0.160 29.110 29.460 -0.317 0.000 1.373 143 W HN 0.497 nan 8.180 nan 0.000 0.557 144 L N 4.552 125.634 121.223 -0.236 0.000 2.350 144 L HA 0.389 4.729 4.340 0.000 0.000 0.260 144 L C 0.298 177.218 176.870 0.084 0.000 1.015 144 L CA -0.788 54.088 54.840 0.061 0.000 0.821 144 L CB 2.125 44.260 42.059 0.126 0.000 1.370 144 L HN 0.109 nan 8.230 nan 0.000 0.416 145 T N 2.631 117.374 114.554 0.316 0.000 2.771 145 T HA 0.545 4.895 4.350 0.000 0.000 0.291 145 T C 0.045 174.901 174.700 0.259 0.000 0.954 145 T CA -0.082 62.191 62.100 0.289 0.000 1.045 145 T CB 0.205 69.234 68.868 0.269 0.000 0.917 145 T HN 0.347 nan 8.240 nan 0.000 0.484 146 M N 3.427 123.193 119.600 0.277 0.000 2.065 146 M HA 0.329 4.809 4.480 0.000 0.000 0.332 146 M C 0.236 176.704 176.300 0.281 0.000 0.988 146 M CA -0.423 55.047 55.300 0.283 0.000 0.944 146 M CB 0.997 33.808 32.600 0.351 0.000 1.357 146 M HN 0.297 nan 8.290 nan 0.000 0.388 147 R N 2.704 123.286 120.500 0.137 0.000 2.296 147 R HA 0.286 4.626 4.340 0.000 0.000 0.323 147 R C -0.702 175.594 176.300 -0.007 0.000 1.067 147 R CA -0.019 56.098 56.100 0.028 0.000 0.946 147 R CB 0.519 30.697 30.300 -0.203 0.000 0.991 147 R HN 0.488 nan 8.270 nan 0.000 0.448 148 R N 2.734 123.287 120.500 0.088 0.000 2.711 148 R HA 0.330 4.670 4.340 0.000 0.000 0.284 148 R C -0.620 175.500 176.300 -0.300 0.000 0.968 148 R CA -1.215 54.843 56.100 -0.072 0.000 0.924 148 R CB 1.296 31.710 30.300 0.190 0.000 1.162 148 R HN 0.557 nan 8.270 nan 0.000 0.465 149 N N 1.272 119.638 118.700 -0.558 0.000 2.399 149 N HA 0.507 5.247 4.740 0.000 0.000 0.295 149 N C -1.436 173.577 175.510 -0.828 0.000 1.048 149 N CA -0.146 52.599 53.050 -0.508 0.000 0.886 149 N CB 0.695 39.036 38.487 -0.243 0.000 1.185 149 N HN 0.257 nan 8.380 nan 0.000 0.487 150 F N 1.823 121.686 119.950 -0.145 0.000 2.591 150 F HA 0.490 5.017 4.527 -0.000 0.000 0.309 150 F C -0.843 174.802 175.800 -0.258 0.000 1.098 150 F CA -0.678 57.291 58.000 -0.052 0.000 0.937 150 F CB 1.268 40.282 39.000 0.023 0.000 1.250 150 F HN 0.224 nan 8.300 nan 0.000 0.447 151 F N 2.674 122.753 119.950 0.216 0.000 2.467 151 F HA 0.628 5.155 4.527 0.000 0.000 0.336 151 F C -0.253 175.618 175.800 0.118 0.000 1.123 151 F CA -0.807 57.272 58.000 0.131 0.000 0.964 151 F CB 1.816 40.864 39.000 0.081 0.000 1.136 151 F HN 0.177 nan 8.300 nan 0.000 0.447 152 K N 2.367 122.902 120.400 0.224 0.000 2.498 152 K HA 0.297 4.617 4.320 0.000 0.000 0.254 152 K C -1.268 175.403 176.600 0.118 0.000 0.933 152 K CA -1.196 55.180 56.287 0.150 0.000 0.806 152 K CB 2.726 35.286 32.500 0.100 0.000 1.301 152 K HN 0.526 nan 8.250 nan 0.000 0.432 153 Q N 2.733 122.588 119.800 0.093 0.000 2.296 153 Q HA 0.224 4.564 4.340 0.000 0.000 0.262 153 Q C -1.065 174.965 176.000 0.050 0.000 0.981 153 Q CA 0.054 55.899 55.803 0.070 0.000 0.905 153 Q CB 0.529 29.301 28.738 0.056 0.000 1.186 153 Q HN 0.465 nan 8.270 nan 0.000 0.399 154 L N 4.975 126.224 121.223 0.044 0.000 2.282 154 L HA 0.440 4.780 4.340 0.000 0.000 0.288 154 L C -0.317 176.566 176.870 0.022 0.000 1.033 154 L CA -0.640 54.216 54.840 0.028 0.000 0.807 154 L CB 1.492 43.565 42.059 0.024 0.000 1.209 154 L HN 0.854 nan 8.230 nan 0.000 0.423 155 N N 1.563 120.271 118.700 0.014 0.000 2.458 155 N HA 0.162 4.902 4.740 0.000 0.000 0.271 155 N C -0.322 175.193 175.510 0.007 0.000 1.210 155 N CA -0.657 52.400 53.050 0.011 0.000 0.978 155 N CB 0.576 39.069 38.487 0.008 0.000 1.206 155 N HN 0.434 nan 8.380 nan 0.000 0.536 156 N N -0.046 118.659 118.700 0.007 0.000 2.469 156 N HA 0.462 5.202 4.740 0.000 0.000 0.239 156 N C 0.015 175.526 175.510 0.002 0.000 1.053 156 N CA 0.335 53.389 53.050 0.005 0.000 0.937 156 N CB 0.055 38.546 38.487 0.007 0.000 1.163 156 N HN 0.756 nan 8.380 nan 0.000 0.509 157 G N 1.635 110.435 108.800 -0.001 0.000 2.061 157 G HA2 -0.035 3.925 3.960 0.000 0.000 0.059 157 G HA3 -0.035 3.925 3.960 0.000 0.000 0.059 157 G C -1.224 173.671 174.900 -0.008 0.000 1.013 157 G CA -0.359 44.739 45.100 -0.003 0.000 1.185 157 G HN 0.513 nan 8.290 nan 0.000 0.410 158 T N 1.511 116.060 114.554 -0.008 0.000 2.824 158 T HA 0.709 5.059 4.350 0.000 0.000 0.282 158 T C -0.707 173.987 174.700 -0.010 0.000 0.993 158 T CA 0.067 62.160 62.100 -0.013 0.000 0.967 158 T CB 1.732 70.593 68.868 -0.012 0.000 0.960 158 T HN 0.692 nan 8.240 nan 0.000 0.441 159 T N 3.038 117.584 114.554 -0.013 0.000 2.876 159 T HA 0.527 4.877 4.350 0.000 0.000 0.289 159 T C -0.725 173.970 174.700 -0.009 0.000 1.014 159 T CA -0.938 61.158 62.100 -0.007 0.000 0.986 159 T CB 1.852 70.719 68.868 -0.002 0.000 1.021 159 T HN 0.497 nan 8.240 nan 0.000 0.458 160 E N 1.734 121.931 120.200 -0.004 0.000 2.210 160 E HA 0.494 4.844 4.350 0.000 0.000 0.266 160 E C -0.971 175.629 176.600 -0.000 0.000 0.883 160 E CA -0.644 55.754 56.400 -0.005 0.000 0.761 160 E CB 2.183 31.878 29.700 -0.009 0.000 1.156 160 E HN 0.475 nan 8.360 nan 0.000 0.412 161 I N 2.310 122.882 120.570 0.002 0.000 2.437 161 I HA 0.291 4.461 4.170 0.000 0.000 0.279 161 I C 0.361 176.475 176.117 -0.005 0.000 1.028 161 I CA -0.052 61.248 61.300 -0.000 0.000 1.142 161 I CB 1.456 39.457 38.000 0.002 0.000 1.266 161 I HN 0.611 nan 8.210 nan 0.000 0.461 162 A N 3.585 126.396 122.820 -0.015 0.000 2.508 162 A HA 0.145 4.465 4.320 0.000 0.000 0.257 162 A C 0.828 178.395 177.584 -0.028 0.000 1.226 162 A CA -0.151 51.873 52.037 -0.021 0.000 0.947 162 A CB -0.075 18.910 19.000 -0.024 0.000 1.079 162 A HN 0.692 nan 8.150 nan 0.000 0.531 163 D N 0.182 120.561 120.400 -0.036 0.000 2.460 163 D HA 0.162 4.802 4.640 0.000 0.000 0.229 163 D C 0.072 176.318 176.300 -0.089 0.000 1.170 163 D CA -0.226 53.749 54.000 -0.041 0.000 0.827 163 D CB -0.404 40.386 40.800 -0.016 0.000 0.973 163 D HN 0.340 nan 8.370 nan 0.000 0.496 164 L N 0.933 122.082 121.223 -0.123 0.000 2.367 164 L HA 0.256 4.596 4.340 0.000 0.000 0.275 164 L C -1.871 174.942 176.870 -0.096 0.000 1.129 164 L CA -1.688 53.017 54.840 -0.225 0.000 0.839 164 L CB 0.376 42.322 42.059 -0.188 0.000 1.133 164 L HN -0.235 nan 8.230 nan 0.000 0.453 165 P HA 0.033 nan 4.420 nan 0.000 0.264 165 P C -0.671 176.582 177.300 -0.077 0.000 1.183 165 P CA 0.237 63.323 63.100 -0.023 0.000 0.763 165 P CB 0.350 32.108 31.700 0.096 0.000 0.807 166 R N 3.321 123.736 120.500 -0.142 0.000 2.983 166 R HA 0.229 4.569 4.340 0.000 0.000 0.300 166 R C -2.200 173.961 176.300 -0.232 0.000 1.367 166 R CA -1.491 54.532 56.100 -0.128 0.000 1.564 166 R CB 0.543 30.815 30.300 -0.048 0.000 1.314 166 R HN 0.446 nan 8.270 nan 0.000 0.622 167 P HA -0.051 nan 4.420 nan 0.000 0.261 167 P C 0.301 177.513 177.300 -0.146 0.000 1.183 167 P CA 0.181 62.946 63.100 -0.558 0.000 0.761 167 P CB 0.753 31.571 31.700 -1.470 0.000 0.785 168 V N 3.480 123.383 119.914 -0.019 0.000 2.599 168 V HA 0.256 4.376 4.120 0.000 0.000 0.300 168 V C 1.827 178.029 176.094 0.181 0.000 1.034 168 V CA 1.658 64.000 62.300 0.070 0.000 1.115 168 V CB -0.176 31.671 31.823 0.040 0.000 0.934 168 V HN 1.050 nan 8.190 nan 0.000 0.485 169 G N 3.679 112.559 108.800 0.132 0.000 2.241 169 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 169 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 169 G C 0.046 174.990 174.900 0.073 0.000 0.998 169 G CA 0.170 45.325 45.100 0.092 0.000 0.621 169 G HN 0.608 nan 8.290 nan 0.000 0.519 170 Y N 0.765 121.061 120.300 -0.006 0.000 2.295 170 Y HA 0.707 5.257 4.550 -0.000 0.000 0.331 170 Y C 1.516 177.454 175.900 0.065 0.000 1.311 170 Y CA -0.318 57.777 58.100 -0.009 0.000 1.430 170 Y CB 0.606 38.998 38.460 -0.113 0.000 1.339 170 Y HN 0.139 nan 8.280 nan 0.000 0.552 171 R N 0.610 121.269 120.500 0.264 0.000 2.912 171 R HA 0.645 4.985 4.340 0.000 0.000 0.262 171 R C -1.663 174.739 176.300 0.171 0.000 1.057 171 R CA -1.080 55.139 56.100 0.200 0.000 0.981 171 R CB 1.962 32.420 30.300 0.263 0.000 1.201 171 R HN 0.540 nan 8.270 nan 0.000 0.484 172 I N 1.301 121.886 120.570 0.025 0.000 2.411 172 I HA 0.224 4.394 4.170 0.000 0.000 0.284 172 I C 0.693 176.828 176.117 0.030 0.000 1.012 172 I CA -0.257 61.005 61.300 -0.064 0.000 1.119 172 I CB 1.953 39.825 38.000 -0.213 0.000 1.261 172 I HN 0.811 nan 8.210 nan 0.000 0.448 173 A N 5.182 128.060 122.820 0.098 0.000 1.898 173 A HA 0.583 4.903 4.320 0.000 0.000 0.214 173 A C 1.004 178.679 177.584 0.152 0.000 1.183 173 A CA 1.246 53.368 52.037 0.142 0.000 0.622 173 A CB 0.123 19.195 19.000 0.121 0.000 0.824 173 A HN 0.782 nan 8.150 nan 0.000 0.444 174 A N -1.779 121.069 122.820 0.048 0.000 2.601 174 A HA 0.666 4.986 4.320 0.000 0.000 0.291 174 A C -1.505 175.894 177.584 -0.309 0.000 1.075 174 A CA -0.463 51.450 52.037 -0.206 0.000 0.671 174 A CB 0.511 19.315 19.000 -0.328 0.000 1.277 174 A HN 0.298 nan 8.150 nan 0.000 0.417 175 I N 1.764 122.019 120.570 -0.526 0.000 2.499 175 I HA 0.383 4.553 4.170 0.000 0.000 0.288 175 I C -1.094 174.719 176.117 -0.508 0.000 1.048 175 I CA -0.425 60.650 61.300 -0.375 0.000 1.062 175 I CB 2.061 39.951 38.000 -0.183 0.000 1.238 175 I HN 0.625 nan 8.210 nan 0.000 0.426 176 H N 7.124 126.166 119.070 -0.047 0.000 2.638 176 H HA 0.464 5.020 4.556 -0.000 0.000 0.317 176 H C -0.660 174.666 175.328 -0.004 0.000 1.006 176 H CA -0.567 55.460 56.048 -0.035 0.000 1.222 176 H CB 1.938 31.666 29.762 -0.056 0.000 1.419 176 H HN 0.397 nan 8.280 nan 0.000 0.489 177 I N 3.914 124.556 120.570 0.121 0.000 2.291 177 I HA 0.069 4.239 4.170 0.000 0.000 0.292 177 I C 0.461 176.630 176.117 0.086 0.000 1.064 177 I CA -0.216 61.136 61.300 0.088 0.000 1.269 177 I CB 0.467 38.512 38.000 0.075 0.000 1.418 177 I HN 0.201 nan 8.210 nan 0.000 0.485 178 K N 6.913 127.341 120.400 0.046 0.000 2.206 178 K HA 0.689 5.009 4.320 0.000 0.000 0.268 178 K C -0.508 176.116 176.600 0.040 0.000 1.111 178 K CA -0.212 56.095 56.287 0.035 0.000 0.955 178 K CB 1.009 33.511 32.500 0.004 0.000 1.406 178 K HN 0.692 nan 8.250 nan 0.000 0.427 179 A N 0.959 123.809 122.820 0.050 0.000 2.594 179 A HA 0.618 4.938 4.320 0.000 0.000 0.295 179 A C -0.003 177.610 177.584 0.048 0.000 1.071 179 A CA -0.552 51.513 52.037 0.047 0.000 0.685 179 A CB 1.472 20.497 19.000 0.041 0.000 1.285 179 A HN 0.530 nan 8.150 nan 0.000 0.405 180 A N 0.253 123.097 122.820 0.041 0.000 2.195 180 A HA 0.459 4.779 4.320 0.000 0.000 0.210 180 A C 1.301 178.907 177.584 0.036 0.000 1.165 180 A CA 1.335 53.394 52.037 0.037 0.000 0.806 180 A CB -0.095 18.923 19.000 0.031 0.000 0.847 180 A HN 1.832 nan 8.150 nan 0.000 0.482 181 G N -0.236 108.584 108.800 0.033 0.000 4.044 181 G HA2 0.443 4.403 3.960 0.000 0.000 0.297 181 G HA3 0.443 4.403 3.960 0.000 0.000 0.297 181 G C -0.337 174.577 174.900 0.023 0.000 1.101 181 G CA -0.012 45.105 45.100 0.028 0.000 0.884 181 G HN 0.099 nan 8.290 nan 0.000 0.538 182 V N 1.200 121.133 119.914 0.033 0.000 2.408 182 V HA 0.179 4.299 4.120 0.000 0.000 0.267 182 V C 0.415 176.531 176.094 0.037 0.000 1.047 182 V CA -0.242 62.063 62.300 0.009 0.000 0.937 182 V CB 1.404 33.223 31.823 -0.006 0.000 0.999 182 V HN 0.233 nan 8.190 nan 0.000 0.472 183 D N 3.225 123.627 120.400 0.004 0.000 2.269 183 D HA 0.293 4.933 4.640 0.000 0.000 0.220 183 D C 0.659 176.986 176.300 0.045 0.000 0.962 183 D CA 1.216 55.236 54.000 0.033 0.000 0.884 183 D CB 0.719 41.528 40.800 0.016 0.000 1.023 183 D HN 0.655 nan 8.370 nan 0.000 0.484 184 A N -0.065 122.723 122.820 -0.054 0.000 2.587 184 A HA 0.624 4.944 4.320 0.000 0.000 0.293 184 A C -1.279 176.128 177.584 -0.294 0.000 1.087 184 A CA -0.501 51.486 52.037 -0.083 0.000 0.692 184 A CB 1.835 20.836 19.000 0.002 0.000 1.291 184 A HN -0.088 nan 8.150 nan 0.000 0.407 185 V N 0.444 120.143 119.914 -0.359 0.000 3.007 185 V HA 0.688 4.808 4.120 0.000 0.000 0.311 185 V C -0.532 175.531 176.094 -0.051 0.000 1.120 185 V CA -0.537 61.558 62.300 -0.342 0.000 0.980 185 V CB 2.030 33.405 31.823 -0.746 0.000 1.033 185 V HN 1.000 nan 8.190 nan 0.000 0.429 186 E N 1.982 122.191 120.200 0.015 0.000 2.272 186 E HA 0.578 4.928 4.350 0.000 0.000 0.269 186 E C -2.251 174.465 176.600 0.193 0.000 0.877 186 E CA -0.545 55.917 56.400 0.103 0.000 0.755 186 E CB 2.273 32.003 29.700 0.051 0.000 1.192 186 E HN 0.520 nan 8.360 nan 0.000 0.422 187 F N 4.161 124.177 119.950 0.110 0.000 2.507 187 F HA 0.376 4.903 4.527 0.000 0.000 0.325 187 F C -1.105 174.810 175.800 0.191 0.000 1.116 187 F CA -0.249 57.847 58.000 0.160 0.000 0.930 187 F CB 1.345 40.496 39.000 0.251 0.000 1.146 187 F HN 0.490 nan 8.300 nan 0.000 0.447 188 Q N 5.771 125.196 119.800 -0.624 0.000 2.416 188 Q HA 0.713 5.053 4.340 0.000 0.000 0.281 188 Q C -2.004 173.691 176.000 -0.508 0.000 1.067 188 Q CA -1.041 54.527 55.803 -0.391 0.000 0.809 188 Q CB 2.989 31.623 28.738 -0.174 0.000 1.418 188 Q HN 0.715 nan 8.270 nan 0.000 0.411 189 I N 1.813 122.297 120.570 -0.143 0.000 2.468 189 I HA 0.257 4.427 4.170 0.000 0.000 0.284 189 I C -1.044 175.085 176.117 0.020 0.000 1.038 189 I CA -0.656 60.607 61.300 -0.062 0.000 1.083 189 I CB 1.797 39.831 38.000 0.058 0.000 1.223 189 I HN 0.737 nan 8.210 nan 0.000 0.443 190 D N 5.340 125.725 120.400 -0.024 0.000 2.746 190 D HA -0.176 4.464 4.640 0.000 0.000 0.236 190 D C 1.126 177.408 176.300 -0.030 0.000 1.129 190 D CA 1.685 55.678 54.000 -0.012 0.000 0.691 190 D CB -0.900 39.913 40.800 0.021 0.000 1.077 190 D HN 1.141 nan 8.370 nan 0.000 0.432 191 G N -1.504 107.262 108.800 -0.056 0.000 2.396 191 G HA2 -0.358 3.602 3.960 0.000 0.000 0.242 191 G HA3 -0.358 3.602 3.960 0.000 0.000 0.242 191 G C 0.624 175.463 174.900 -0.102 0.000 1.069 191 G CA 0.592 45.650 45.100 -0.069 0.000 0.633 191 G HN 0.565 nan 8.290 nan 0.000 0.517 192 T N 2.034 116.515 114.554 -0.121 0.000 2.817 192 T HA 0.372 4.722 4.350 0.000 0.000 0.295 192 T C 0.490 175.014 174.700 -0.294 0.000 0.958 192 T CA 0.438 62.383 62.100 -0.259 0.000 1.157 192 T CB 1.089 69.747 68.868 -0.350 0.000 0.898 192 T HN 0.343 nan 8.240 nan 0.000 0.536 193 K N 3.300 123.532 120.400 -0.279 0.000 2.183 193 K HA 0.114 4.434 4.320 0.000 0.000 0.272 193 K C 0.142 176.659 176.600 -0.139 0.000 1.113 193 K CA -0.347 55.853 56.287 -0.145 0.000 0.949 193 K CB 0.146 32.599 32.500 -0.080 0.000 1.365 193 K HN 0.715 nan 8.250 nan 0.000 0.420 194 W N 2.121 123.486 121.300 0.107 0.000 2.467 194 W HA -0.019 4.641 4.660 -0.000 0.000 0.275 194 W C 0.532 177.190 176.519 0.232 0.000 1.239 194 W CA 0.035 57.499 57.345 0.199 0.000 1.266 194 W CB 0.451 30.102 29.460 0.318 0.000 1.112 194 W HN 0.165 nan 8.180 nan 0.000 0.576 195 R N 1.170 121.935 120.500 0.442 0.000 2.468 195 R HA 0.125 4.465 4.340 0.000 0.000 0.302 195 R C -0.904 175.523 176.300 0.211 0.000 1.041 195 R CA -0.538 55.757 56.100 0.325 0.000 0.899 195 R CB 0.933 31.457 30.300 0.374 0.000 1.167 195 R HN -0.162 nan 8.270 nan 0.000 0.483 196 D N 1.166 121.651 120.400 0.142 0.000 2.346 196 D HA -0.059 4.581 4.640 0.000 0.000 0.236 196 D C 0.063 176.422 176.300 0.099 0.000 1.259 196 D CA -0.202 53.853 54.000 0.092 0.000 0.898 196 D CB 0.925 41.766 40.800 0.068 0.000 1.178 196 D HN 0.176 nan 8.370 nan 0.000 0.457 197 L N 2.670 123.932 121.223 0.065 0.000 2.652 197 L HA 0.094 4.434 4.340 0.000 0.000 0.284 197 L C -0.529 176.387 176.870 0.076 0.000 1.204 197 L CA 0.451 55.323 54.840 0.055 0.000 1.105 197 L CB -0.843 41.232 42.059 0.027 0.000 1.393 197 L HN 0.190 nan 8.230 nan 0.000 0.452 198 L N 4.347 125.643 121.223 0.122 0.000 2.290 198 L HA 0.269 4.609 4.340 0.000 0.000 0.284 198 L C 0.760 177.743 176.870 0.189 0.000 1.078 198 L CA -0.538 54.394 54.840 0.154 0.000 0.815 198 L CB 0.813 42.986 42.059 0.189 0.000 1.162 198 L HN 0.478 nan 8.230 nan 0.000 0.435 199 K N 2.062 122.544 120.400 0.137 0.000 2.355 199 K HA -0.036 4.284 4.320 0.000 0.000 0.270 199 K C 1.041 177.761 176.600 0.200 0.000 1.003 199 K CA 0.096 56.466 56.287 0.139 0.000 0.957 199 K CB 0.972 33.520 32.500 0.080 0.000 0.939 199 K HN 0.421 nan 8.250 nan 0.000 0.482 200 K N 2.524 123.071 120.400 0.245 0.000 2.059 200 K HA -0.270 4.050 4.320 0.000 0.000 0.212 200 K C 1.686 178.324 176.600 0.064 0.000 1.050 200 K CA 1.986 58.404 56.287 0.218 0.000 0.927 200 K CB -0.175 32.448 32.500 0.205 0.000 0.714 200 K HN 0.684 nan 8.250 nan 0.000 0.447 201 A N 1.246 124.105 122.820 0.065 0.000 1.940 201 A HA -0.206 4.114 4.320 0.000 0.000 0.219 201 A C 1.704 179.324 177.584 0.059 0.000 1.176 201 A CA 2.063 54.126 52.037 0.044 0.000 0.631 201 A CB -0.524 18.492 19.000 0.027 0.000 0.814 201 A HN 0.475 nan 8.150 nan 0.000 0.446 202 D N -0.809 119.629 120.400 0.064 0.000 2.137 202 D HA -0.109 4.531 4.640 0.000 0.000 0.202 202 D C 1.821 178.186 176.300 0.107 0.000 0.970 202 D CA 1.412 55.465 54.000 0.088 0.000 0.837 202 D CB -0.427 40.417 40.800 0.073 0.000 0.981 202 D HN 0.570 nan 8.370 nan 0.000 0.475 203 N N 0.843 119.565 118.700 0.036 0.000 2.142 203 N HA -0.145 4.595 4.740 0.000 0.000 0.186 203 N C 1.088 176.532 175.510 -0.110 0.000 1.023 203 N CA 1.298 54.303 53.050 -0.076 0.000 0.852 203 N CB 0.118 38.426 38.487 -0.298 0.000 0.998 203 N HN -0.118 nan 8.380 nan 0.000 0.424 204 D N -1.087 119.254 120.400 -0.099 0.000 2.219 204 D HA -0.147 4.493 4.640 0.000 0.000 0.205 204 D C 1.359 177.664 176.300 0.009 0.000 0.970 204 D CA 0.615 54.570 54.000 -0.075 0.000 0.851 204 D CB -0.333 40.434 40.800 -0.055 0.000 0.943 204 D HN 0.442 nan 8.370 nan 0.000 0.488 205 Y N 1.104 121.376 120.300 -0.046 0.000 2.200 205 Y HA -0.079 4.471 4.550 -0.000 0.000 0.290 205 Y C 1.992 177.890 175.900 -0.004 0.000 1.137 205 Y CA 1.153 59.239 58.100 -0.024 0.000 1.163 205 Y CB -0.259 38.193 38.460 -0.014 0.000 0.988 205 Y HN -0.101 nan 8.280 nan 0.000 0.518 206 I N -0.335 120.229 120.570 -0.010 0.000 2.226 206 I HA -0.317 3.853 4.170 0.000 0.000 0.245 206 I C 2.317 178.453 176.117 0.031 0.000 1.100 206 I CA 1.152 62.445 61.300 -0.011 0.000 1.374 206 I CB -0.474 37.588 38.000 0.104 0.000 1.057 206 I HN 0.248 nan 8.210 nan 0.000 0.413 207 L N 0.454 121.659 121.223 -0.031 0.000 1.989 207 L HA -0.239 4.101 4.340 0.000 0.000 0.211 207 L C 2.564 179.413 176.870 -0.034 0.000 1.071 207 L CA 1.699 56.517 54.840 -0.037 0.000 0.749 207 L CB -0.612 41.384 42.059 -0.106 0.000 0.890 207 L HN 0.250 nan 8.230 nan 0.000 0.431 208 E N -0.548 119.591 120.200 -0.101 0.000 2.153 208 E HA -0.288 4.062 4.350 0.000 0.000 0.194 208 E C 2.118 178.604 176.600 -0.191 0.000 0.988 208 E CA 0.784 57.109 56.400 -0.125 0.000 0.811 208 E CB -0.097 29.531 29.700 -0.120 0.000 0.746 208 E HN 0.470 nan 8.360 nan 0.000 0.466 209 Q N -0.219 119.395 119.800 -0.311 0.000 2.291 209 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 209 Q C 0.409 176.106 176.000 -0.505 0.000 0.976 209 Q CA 1.070 56.590 55.803 -0.471 0.000 0.875 209 Q CB 0.176 28.543 28.738 -0.618 0.000 0.927 209 Q HN 0.397 nan 8.270 nan 0.000 0.450 210 Y N -1.492 118.724 120.300 -0.140 0.000 2.681 210 Y HA 0.301 4.851 4.550 0.000 0.000 0.267 210 Y C 1.081 176.940 175.900 -0.068 0.000 1.166 210 Y CA 0.218 58.265 58.100 -0.088 0.000 1.209 210 Y CB 1.024 39.441 38.460 -0.072 0.000 1.161 210 Y HN 0.172 nan 8.280 nan 0.000 0.534 211 G N 0.154 108.950 108.800 -0.008 0.000 2.148 211 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 211 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 211 G C 0.176 175.071 174.900 -0.008 0.000 0.981 211 G CA -0.199 44.894 45.100 -0.012 0.000 0.670 211 G HN 0.109 nan 8.290 nan 0.000 0.528 212 K N 0.159 120.549 120.400 -0.016 0.000 2.087 212 K HA 0.777 5.097 4.320 0.000 0.000 0.255 212 K C 0.303 176.858 176.600 -0.074 0.000 0.988 212 K CA 0.092 56.345 56.287 -0.056 0.000 0.915 212 K CB 1.747 34.199 32.500 -0.080 0.000 1.043 212 K HN 0.687 nan 8.250 nan 0.000 0.457 213 A N 1.571 124.335 122.820 -0.094 0.000 2.304 213 A HA 0.428 4.748 4.320 0.000 0.000 0.323 213 A C -0.303 177.225 177.584 -0.093 0.000 1.195 213 A CA -0.774 51.213 52.037 -0.082 0.000 0.826 213 A CB 0.671 19.626 19.000 -0.075 0.000 1.184 213 A HN 0.370 nan 8.150 nan 0.000 0.496 214 V N 4.026 123.894 119.914 -0.076 0.000 2.508 214 V HA 0.132 4.252 4.120 0.000 0.000 0.281 214 V C 0.309 176.363 176.094 -0.066 0.000 1.041 214 V CA 0.130 62.385 62.300 -0.076 0.000 1.016 214 V CB 0.432 32.217 31.823 -0.064 0.000 0.984 214 V HN 0.701 nan 8.190 nan 0.000 0.478 215 L N 4.093 125.275 121.223 -0.069 0.000 2.350 215 L HA 0.403 4.743 4.340 0.000 0.000 0.275 215 L C 0.179 177.028 176.870 -0.035 0.000 1.099 215 L CA -0.771 54.033 54.840 -0.059 0.000 0.808 215 L CB 0.702 42.715 42.059 -0.078 0.000 1.149 215 L HN 0.541 nan 8.230 nan 0.000 0.442 216 D N 2.905 123.289 120.400 -0.027 0.000 2.455 216 D HA -0.023 4.617 4.640 0.000 0.000 0.241 216 D C 0.455 176.755 176.300 0.001 0.000 1.138 216 D CA 0.397 54.391 54.000 -0.010 0.000 0.877 216 D CB 0.221 41.015 40.800 -0.010 0.000 1.187 216 D HN 0.448 nan 8.370 nan 0.000 0.451 217 N N 0.666 119.376 118.700 0.016 0.000 2.721 217 N HA -0.175 4.565 4.740 0.000 0.000 0.249 217 N C -0.814 174.720 175.510 0.041 0.000 1.072 217 N CA 0.931 54.000 53.050 0.031 0.000 0.710 217 N CB -1.297 37.205 38.487 0.026 0.000 0.993 217 N HN 0.352 nan 8.380 nan 0.000 0.547 218 T N 0.142 114.723 114.554 0.045 0.000 2.916 218 T HA 0.339 4.689 4.350 0.000 0.000 0.298 218 T C -0.944 173.813 174.700 0.094 0.000 1.031 218 T CA -0.503 61.636 62.100 0.066 0.000 0.993 218 T CB 1.951 70.837 68.868 0.029 0.000 1.045 218 T HN 0.184 nan 8.240 nan 0.000 0.454 219 Y N 2.254 122.556 120.300 0.004 0.000 2.478 219 Y HA 0.442 4.992 4.550 0.000 0.000 0.329 219 Y C -0.057 175.816 175.900 -0.045 0.000 0.967 219 Y CA -0.407 57.684 58.100 -0.016 0.000 1.255 219 Y CB 0.764 39.215 38.460 -0.016 0.000 1.103 219 Y HN 0.585 nan 8.280 nan 0.000 0.497 220 T N 7.328 121.781 114.554 -0.169 0.000 2.806 220 T HA 0.420 4.770 4.350 0.000 0.000 0.290 220 T C -0.040 174.463 174.700 -0.329 0.000 0.966 220 T CA -0.258 61.733 62.100 -0.183 0.000 1.060 220 T CB 0.425 69.253 68.868 -0.068 0.000 0.927 220 T HN 0.509 nan 8.240 nan 0.000 0.485 221 I N 3.420 123.739 120.570 -0.418 0.000 2.442 221 I HA 0.172 4.342 4.170 0.000 0.000 0.279 221 I C 0.105 175.684 176.117 -0.896 0.000 1.081 221 I CA -0.564 60.380 61.300 -0.592 0.000 1.197 221 I CB 0.594 38.241 38.000 -0.587 0.000 1.394 221 I HN 0.474 nan 8.210 nan 0.000 0.488 222 D N 4.970 124.985 120.400 -0.642 0.000 2.325 222 D HA 0.115 4.755 4.640 0.000 0.000 0.251 222 D C 0.385 176.364 176.300 -0.534 0.000 1.196 222 D CA 0.064 53.760 54.000 -0.507 0.000 0.866 222 D CB 0.781 41.404 40.800 -0.296 0.000 1.101 222 D HN 0.254 nan 8.370 nan 0.000 0.476 223 F N 1.986 121.819 119.950 -0.196 0.000 2.727 223 F HA 0.227 4.754 4.527 0.000 0.000 0.302 223 F C 1.439 177.157 175.800 -0.138 0.000 1.097 223 F CA 0.094 57.985 58.000 -0.181 0.000 1.330 223 F CB 0.145 39.023 39.000 -0.204 0.000 1.084 223 F HN 0.259 nan 8.300 nan 0.000 0.578 224 M N -0.180 119.417 119.600 -0.005 0.000 3.114 224 M HA 0.184 4.664 4.480 0.000 0.000 0.386 224 M C 0.926 177.172 176.300 -0.089 0.000 1.417 224 M CA 0.085 55.373 55.300 -0.020 0.000 0.785 224 M CB 0.494 33.105 32.600 0.019 0.000 1.413 224 M HN 0.129 nan 8.290 nan 0.000 0.498 225 L N 0.144 121.239 121.223 -0.213 0.000 2.079 225 L HA -0.199 4.141 4.340 0.000 0.000 0.210 225 L C 1.925 178.621 176.870 -0.290 0.000 1.081 225 L CA 1.666 56.282 54.840 -0.373 0.000 0.752 225 L CB -0.224 41.338 42.059 -0.828 0.000 0.896 225 L HN 0.476 nan 8.230 nan 0.000 0.433 226 E N -0.823 119.250 120.200 -0.212 0.000 2.435 226 E HA -0.002 4.348 4.350 0.000 0.000 0.195 226 E C 1.489 178.101 176.600 0.020 0.000 1.029 226 E CA 0.526 56.909 56.400 -0.028 0.000 0.865 226 E CB 0.214 29.915 29.700 0.002 0.000 0.833 226 E HN 0.567 nan 8.360 nan 0.000 0.510 227 G N 2.275 111.072 108.800 -0.004 0.000 2.175 227 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 227 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 227 G C -0.074 174.838 174.900 0.020 0.000 0.982 227 G CA 0.174 45.279 45.100 0.008 0.000 0.641 227 G HN 0.302 nan 8.290 nan 0.000 0.527 228 D N 0.460 120.875 120.400 0.024 0.000 2.325 228 D HA 0.440 5.080 4.640 0.000 0.000 0.251 228 D C 1.428 177.730 176.300 0.004 0.000 1.196 228 D CA 0.279 54.303 54.000 0.041 0.000 0.866 228 D CB 1.411 42.255 40.800 0.075 0.000 1.101 228 D HN 0.191 nan 8.370 nan 0.000 0.476 229 V N 5.175 125.041 119.914 -0.080 0.000 2.594 229 V HA -0.218 3.902 4.120 0.000 0.000 0.253 229 V C 0.832 176.758 176.094 -0.280 0.000 1.069 229 V CA 1.516 63.708 62.300 -0.180 0.000 1.082 229 V CB -0.693 30.940 31.823 -0.316 0.000 0.680 229 V HN 0.602 nan 8.190 nan 0.000 0.469 230 Y N -0.640 119.659 120.300 -0.001 0.000 2.502 230 Y HA 0.153 4.703 4.550 -0.000 0.000 0.295 230 Y C 2.174 178.056 175.900 -0.030 0.000 1.193 230 Y CA 0.209 58.295 58.100 -0.024 0.000 1.295 230 Y CB -0.046 38.391 38.460 -0.039 0.000 1.059 230 Y HN 0.303 nan 8.280 nan 0.000 0.514 231 Q N -0.270 119.567 119.800 0.062 0.000 2.396 231 Q HA 0.086 4.426 4.340 0.000 0.000 0.209 231 Q C 0.984 176.971 176.000 -0.021 0.000 0.906 231 Q CA 0.245 56.060 55.803 0.021 0.000 0.927 231 Q CB 0.016 28.770 28.738 0.027 0.000 1.069 231 Q HN 0.404 nan 8.270 nan 0.000 0.523 232 S N -0.724 114.970 115.700 -0.011 0.000 2.589 232 S HA 0.281 4.751 4.470 0.000 0.000 0.265 232 S C 0.473 174.947 174.600 -0.210 0.000 1.342 232 S CA -0.760 57.410 58.200 -0.049 0.000 1.005 232 S CB 0.975 64.201 63.200 0.043 0.000 0.909 232 S HN -0.043 nan 8.310 nan 0.000 0.555 233 V N 2.453 122.114 119.914 -0.422 0.000 2.446 233 V HA 0.151 4.271 4.120 0.000 0.000 0.276 233 V C 0.150 176.143 176.094 -0.168 0.000 1.030 233 V CA -0.431 61.611 62.300 -0.430 0.000 1.033 233 V CB 0.150 31.596 31.823 -0.629 0.000 0.993 233 V HN 0.742 nan 8.190 nan 0.000 0.477 234 L N 7.440 128.595 121.223 -0.113 0.000 2.268 234 L HA 0.381 4.721 4.340 0.000 0.000 0.289 234 L C 0.135 177.003 176.870 -0.003 0.000 1.064 234 L CA 0.162 54.996 54.840 -0.009 0.000 0.824 234 L CB 0.542 42.609 42.059 0.013 0.000 1.202 234 L HN 0.542 nan 8.230 nan 0.000 0.433 235 L N 5.523 126.768 121.223 0.036 0.000 2.400 235 L HA 0.108 4.448 4.340 0.000 0.000 0.262 235 L C 0.111 177.001 176.870 0.034 0.000 1.309 235 L CA -0.072 54.788 54.840 0.033 0.000 1.186 235 L CB -0.838 41.250 42.059 0.049 0.000 1.375 235 L HN 0.584 nan 8.230 nan 0.000 0.433 236 D N 1.261 121.674 120.400 0.021 0.000 2.382 236 D HA -0.056 4.584 4.640 0.000 0.000 0.245 236 D C 1.001 177.312 176.300 0.018 0.000 1.120 236 D CA 0.036 54.051 54.000 0.024 0.000 0.890 236 D CB 1.428 42.240 40.800 0.021 0.000 1.201 236 D HN 0.386 nan 8.370 nan 0.000 0.433 237 Q N 2.824 122.635 119.800 0.019 0.000 2.364 237 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 237 Q C 1.734 177.739 176.000 0.009 0.000 0.977 237 Q CA 1.544 57.354 55.803 0.012 0.000 0.885 237 Q CB -0.079 28.668 28.738 0.014 0.000 0.941 237 Q HN 0.671 nan 8.270 nan 0.000 0.464 238 M N -1.367 118.240 119.600 0.012 0.000 2.514 238 M HA 0.202 4.682 4.480 0.000 0.000 0.258 238 M C 0.024 176.331 176.300 0.011 0.000 1.119 238 M CA 0.164 55.471 55.300 0.012 0.000 1.111 238 M CB 0.034 32.643 32.600 0.015 0.000 1.390 238 M HN 0.014 nan 8.290 nan 0.000 0.475 239 I N 3.177 123.754 120.570 0.011 0.000 2.821 239 I HA -0.138 4.032 4.170 0.000 0.000 0.294 239 I C 1.179 177.296 176.117 0.001 0.000 1.210 239 I CA 0.158 61.463 61.300 0.009 0.000 1.430 239 I CB 0.620 38.624 38.000 0.007 0.000 1.356 239 I HN 0.464 nan 8.210 nan 0.000 0.563 240 Q N 3.511 123.310 119.800 -0.002 0.000 2.373 240 Q HA 0.134 4.474 4.340 0.000 0.000 0.210 240 Q C -0.298 175.693 176.000 -0.016 0.000 0.913 240 Q CA 0.697 56.496 55.803 -0.008 0.000 0.911 240 Q CB 0.447 29.182 28.738 -0.006 0.000 1.040 240 Q HN 0.654 nan 8.270 nan 0.000 0.521 241 D N -0.012 120.375 120.400 -0.023 0.000 2.890 241 D HA 0.256 4.896 4.640 0.000 0.000 0.233 241 D C -1.780 174.480 176.300 -0.065 0.000 1.306 241 D CA -0.281 53.696 54.000 -0.040 0.000 0.929 241 D CB 1.293 42.067 40.800 -0.044 0.000 1.512 241 D HN -0.173 nan 8.370 nan 0.000 0.568 242 L N 4.651 125.834 121.223 -0.066 0.000 2.366 242 L HA 0.551 4.891 4.340 0.000 0.000 0.266 242 L C -0.989 175.825 176.870 -0.093 0.000 1.010 242 L CA -0.377 54.407 54.840 -0.094 0.000 0.879 242 L CB 0.696 42.754 42.059 -0.003 0.000 1.228 242 L HN 0.588 nan 8.230 nan 0.000 0.439 243 R N 3.811 124.197 120.500 -0.190 0.000 2.778 243 R HA 0.729 5.069 4.340 0.000 0.000 0.277 243 R C -1.808 174.455 176.300 -0.062 0.000 0.977 243 R CA -0.752 55.285 56.100 -0.105 0.000 0.950 243 R CB 2.006 32.249 30.300 -0.094 0.000 1.165 243 R HN 0.469 nan 8.270 nan 0.000 0.474 244 L N 2.914 124.159 121.223 0.037 0.000 2.376 244 L HA 0.441 4.781 4.340 0.000 0.000 0.275 244 L C -1.177 175.713 176.870 0.033 0.000 0.987 244 L CA -0.241 54.663 54.840 0.106 0.000 0.828 244 L CB 1.782 43.925 42.059 0.141 0.000 1.249 244 L HN 0.570 nan 8.230 nan 0.000 0.409 245 K N 5.996 126.409 120.400 0.021 0.000 2.334 245 K HA 0.529 4.849 4.320 0.000 0.000 0.265 245 K C -1.083 175.491 176.600 -0.044 0.000 1.039 245 K CA -0.466 55.815 56.287 -0.011 0.000 0.920 245 K CB 1.178 33.671 32.500 -0.011 0.000 1.160 245 K HN 0.406 nan 8.250 nan 0.000 0.451 246 I N 2.311 122.848 120.570 -0.055 0.000 2.336 246 I HA 0.093 4.263 4.170 0.000 0.000 0.292 246 I C -0.306 175.766 176.117 -0.076 0.000 0.991 246 I CA -0.471 60.769 61.300 -0.099 0.000 1.227 246 I CB 1.198 39.142 38.000 -0.093 0.000 1.366 246 I HN 0.339 nan 8.210 nan 0.000 0.466 247 D N 4.644 124.987 120.400 -0.094 0.000 2.443 247 D HA 0.302 4.942 4.640 0.000 0.000 0.221 247 D C -0.235 176.035 176.300 -0.049 0.000 1.097 247 D CA 0.180 54.147 54.000 -0.056 0.000 0.865 247 D CB 1.261 42.034 40.800 -0.045 0.000 1.034 247 D HN 0.362 nan 8.370 nan 0.000 0.511 248 S N 0.293 115.975 115.700 -0.030 0.000 2.722 248 S HA 0.561 5.031 4.470 0.000 0.000 0.292 248 S C 1.058 175.656 174.600 -0.003 0.000 1.135 248 S CA -0.497 57.694 58.200 -0.015 0.000 1.003 248 S CB 1.000 64.195 63.200 -0.008 0.000 1.067 248 S HN 0.469 nan 8.310 nan 0.000 0.546 249 T N -0.339 114.218 114.554 0.005 0.000 3.043 249 T HA 0.461 4.811 4.350 0.000 0.000 0.272 249 T C 0.206 174.912 174.700 0.011 0.000 0.990 249 T CA -0.170 61.935 62.100 0.008 0.000 0.897 249 T CB -0.131 68.744 68.868 0.011 0.000 1.111 249 T HN 0.436 nan 8.240 nan 0.000 0.529 250 M N 1.260 120.868 119.600 0.012 0.000 2.644 250 M HA 0.442 4.922 4.480 0.000 0.000 0.304 250 M C -1.488 174.822 176.300 0.017 0.000 1.215 250 M CA -0.710 54.599 55.300 0.015 0.000 0.871 250 M CB 2.608 35.219 32.600 0.020 0.000 1.740 250 M HN -0.070 nan 8.290 nan 0.000 0.464 251 D N 3.149 123.560 120.400 0.018 0.000 2.443 251 D HA 0.245 4.886 4.640 0.000 0.000 0.221 251 D C -0.993 175.323 176.300 0.026 0.000 1.097 251 D CA 0.225 54.237 54.000 0.020 0.000 0.865 251 D CB 0.837 41.648 40.800 0.018 0.000 1.034 251 D HN 0.585 nan 8.370 nan 0.000 0.511 252 E N 1.603 121.823 120.200 0.033 0.000 2.456 252 E HA 0.252 4.602 4.350 0.000 0.000 0.278 252 E C -1.196 175.439 176.600 0.058 0.000 1.034 252 E CA -0.839 55.587 56.400 0.043 0.000 0.846 252 E CB 1.269 30.994 29.700 0.043 0.000 1.460 252 E HN 0.000 nan 8.360 nan 0.000 0.463 253 Q N 0.421 120.267 119.800 0.077 0.000 2.331 253 Q HA 0.571 4.911 4.340 0.000 0.000 0.257 253 Q C -0.755 175.325 176.000 0.133 0.000 0.957 253 Q CA -0.443 55.429 55.803 0.116 0.000 0.923 253 Q CB 1.585 30.404 28.738 0.134 0.000 1.212 253 Q HN 0.550 nan 8.270 nan 0.000 0.443 254 A N 2.601 125.493 122.820 0.120 0.000 2.306 254 A HA 0.393 4.713 4.320 0.000 0.000 0.314 254 A C -0.265 177.341 177.584 0.036 0.000 1.164 254 A CA -0.562 51.522 52.037 0.078 0.000 0.822 254 A CB 0.749 19.778 19.000 0.048 0.000 1.130 254 A HN 0.708 nan 8.150 nan 0.000 0.496 255 E N 2.712 122.871 120.200 -0.069 0.000 2.081 255 E HA 0.358 4.708 4.350 0.000 0.000 0.276 255 E C -0.982 175.492 176.600 -0.208 0.000 0.950 255 E CA -0.553 55.618 56.400 -0.382 0.000 0.776 255 E CB 0.415 29.871 29.700 -0.407 0.000 1.094 255 E HN 0.491 nan 8.360 nan 0.000 0.402 256 I N 6.226 126.704 120.570 -0.153 0.000 2.312 256 I HA 0.188 4.358 4.170 0.000 0.000 0.291 256 I C 0.061 176.227 176.117 0.082 0.000 1.031 256 I CA -0.673 60.639 61.300 0.020 0.000 1.293 256 I CB 0.449 38.502 38.000 0.088 0.000 1.403 256 I HN 0.513 nan 8.210 nan 0.000 0.484 257 I N 7.746 128.366 120.570 0.083 0.000 2.315 257 I HA 0.308 4.478 4.170 0.000 0.000 0.291 257 I C 0.142 176.358 176.117 0.165 0.000 1.006 257 I CA -0.653 60.712 61.300 0.108 0.000 1.265 257 I CB 1.438 39.489 38.000 0.085 0.000 1.387 257 I HN 0.077 nan 8.210 nan 0.000 0.475 258 V N 6.497 126.525 119.914 0.190 0.000 2.378 258 V HA 0.290 4.410 4.120 0.000 0.000 0.288 258 V C 0.230 176.318 176.094 -0.009 0.000 1.016 258 V CA -0.799 61.525 62.300 0.041 0.000 0.840 258 V CB 1.596 33.436 31.823 0.028 0.000 0.994 258 V HN 0.624 nan 8.190 nan 0.000 0.431 259 E N 4.503 124.676 120.200 -0.045 0.000 1.963 259 E HA 0.320 4.670 4.350 0.000 0.000 0.274 259 E C -1.129 175.476 176.600 0.009 0.000 1.061 259 E CA -0.209 56.221 56.400 0.049 0.000 0.847 259 E CB 0.631 30.394 29.700 0.106 0.000 1.083 259 E HN 0.600 nan 8.360 nan 0.000 0.402 260 Y N 1.837 122.258 120.300 0.202 0.000 2.295 260 Y HA 0.386 4.936 4.550 0.000 0.000 0.331 260 Y C 0.634 176.645 175.900 0.185 0.000 1.311 260 Y CA -0.219 58.005 58.100 0.207 0.000 1.430 260 Y CB 0.904 39.540 38.460 0.293 0.000 1.339 260 Y HN 0.286 nan 8.280 nan 0.000 0.552 261 M N 0.375 120.168 119.600 0.322 0.000 2.413 261 M HA 0.619 5.099 4.480 0.000 0.000 0.287 261 M C -0.577 175.443 176.300 -0.466 0.000 1.186 261 M CA -0.516 54.756 55.300 -0.046 0.000 0.927 261 M CB 2.963 35.653 32.600 0.150 0.000 1.715 261 M HN 0.799 nan 8.290 nan 0.000 0.478 262 G N 0.601 108.637 108.800 -1.272 0.000 2.325 262 G HA2 0.410 4.370 3.960 0.000 0.000 0.297 262 G HA3 0.410 4.370 3.960 0.000 0.000 0.297 262 G C -1.934 172.377 174.900 -0.980 0.000 1.448 262 G CA -0.864 43.347 45.100 -1.481 0.000 0.838 262 G HN 0.524 nan 8.290 nan 0.000 0.579 263 V N 0.962 120.577 119.914 -0.498 0.000 2.446 263 V HA 0.237 4.357 4.120 0.000 0.000 0.276 263 V C 0.424 176.494 176.094 -0.040 0.000 1.030 263 V CA -0.032 62.220 62.300 -0.080 0.000 1.033 263 V CB 0.599 32.458 31.823 0.060 0.000 0.993 263 V HN 0.667 nan 8.190 nan 0.000 0.477 264 W N 5.375 126.635 121.300 -0.067 0.000 2.257 264 W HA 0.282 4.942 4.660 0.000 0.000 0.337 264 W C 0.667 177.208 176.519 0.036 0.000 1.321 264 W CA 0.730 58.084 57.345 0.016 0.000 1.267 264 W CB 0.656 30.127 29.460 0.019 0.000 1.187 264 W HN 0.595 nan 8.180 nan 0.000 0.565 265 S N 5.236 120.469 115.700 -0.778 0.000 2.538 265 S HA 0.306 4.776 4.470 0.000 0.000 0.288 265 S C 0.767 174.593 174.600 -1.290 0.000 1.108 265 S CA -0.845 56.919 58.200 -0.727 0.000 0.971 265 S CB 1.383 64.402 63.200 -0.301 0.000 1.041 265 S HN 0.721 nan 8.310 nan 0.000 0.483 266 R N 2.539 122.439 120.500 -1.000 0.000 2.200 266 R HA 0.074 4.414 4.340 0.000 0.000 0.234 266 R C 0.259 176.328 176.300 -0.384 0.000 1.127 266 R CA 1.427 57.103 56.100 -0.707 0.000 0.989 266 R CB -0.025 30.157 30.300 -0.196 0.000 0.869 266 R HN 0.618 nan 8.270 nan 0.000 0.459 267 N N -0.558 117.955 118.700 -0.312 0.000 2.416 267 N HA 0.130 4.870 4.740 0.000 0.000 0.267 267 N C -0.241 175.178 175.510 -0.152 0.000 1.294 267 N CA 0.097 53.040 53.050 -0.177 0.000 0.891 267 N CB 1.726 40.150 38.487 -0.105 0.000 1.238 267 N HN 0.137 nan 8.380 nan 0.000 0.508 268 G N -0.032 108.640 108.800 -0.214 0.000 2.938 268 G HA2 0.436 4.396 3.960 0.000 0.000 0.258 268 G HA3 0.436 4.396 3.960 0.000 0.000 0.258 268 G C -0.320 174.540 174.900 -0.066 0.000 1.356 268 G CA -0.514 44.537 45.100 -0.082 0.000 1.052 268 G HN 0.028 nan 8.290 nan 0.000 0.550 269 F N 0.000 119.802 119.950 -0.246 0.000 2.286 269 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 269 F CA 0.000 57.764 58.000 -0.394 0.000 1.383 269 F CB 0.000 38.424 39.000 -0.961 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574