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 1mrl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIRE 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 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.348 55.300 0.079 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 G N 3.372 112.240 108.800 0.113 0.000 2.525 2 G HA2 0.106 4.066 3.960 0.000 0.000 0.685 2 G HA3 0.106 4.066 3.960 0.000 0.000 0.685 2 G C -3.335 171.673 174.900 0.179 0.000 1.290 2 G CA -0.882 44.312 45.100 0.156 0.000 0.915 2 G HN 0.657 nan 8.290 nan 0.000 0.548 3 P HA 0.373 nan 4.420 nan 0.000 0.274 3 P C -0.274 177.179 177.300 0.255 0.000 1.231 3 P CA -0.737 62.502 63.100 0.232 0.000 0.790 3 P CB 0.477 32.358 31.700 0.302 0.000 0.951 4 N N 2.263 121.072 118.700 0.182 0.000 2.420 4 N HA 0.074 4.814 4.740 0.000 0.000 0.262 4 N C -1.706 173.873 175.510 0.115 0.000 1.144 4 N CA -1.859 51.263 53.050 0.121 0.000 0.952 4 N CB 0.308 38.844 38.487 0.082 0.000 1.081 4 N HN 0.145 nan 8.380 nan 0.000 0.480 5 P HA -0.054 nan 4.420 nan 0.000 0.226 5 P C 0.492 177.610 177.300 -0.303 0.000 1.146 5 P CA 1.061 63.811 63.100 -0.583 0.000 0.773 5 P CB 0.249 31.487 31.700 -0.771 0.000 0.772 6 M N -1.847 117.706 119.600 -0.078 0.000 2.576 6 M HA 0.174 4.654 4.480 0.000 0.000 0.322 6 M C 0.621 176.944 176.300 0.039 0.000 1.184 6 M CA -0.559 54.721 55.300 -0.033 0.000 0.967 6 M CB -0.670 31.904 32.600 -0.043 0.000 1.372 6 M HN -0.274 nan 8.290 nan 0.000 0.509 7 K N 0.558 121.030 120.400 0.120 0.000 2.213 7 K HA 0.575 4.895 4.320 0.000 0.000 0.270 7 K C 0.814 177.432 176.600 0.030 0.000 1.002 7 K CA -0.302 56.028 56.287 0.072 0.000 0.868 7 K CB 0.475 33.010 32.500 0.058 0.000 1.093 7 K HN 0.302 nan 8.250 nan 0.000 0.454 8 M N 0.422 119.986 119.600 -0.061 0.000 2.149 8 M HA -0.057 4.423 4.480 0.000 0.000 0.261 8 M C -0.189 175.787 176.300 -0.541 0.000 1.064 8 M CA 1.892 57.026 55.300 -0.278 0.000 1.102 8 M CB -0.085 32.310 32.600 -0.342 0.000 1.369 8 M HN 0.744 nan 8.290 nan 0.000 0.408 9 Y N -1.114 119.149 120.300 -0.061 0.000 2.686 9 Y HA 0.256 4.806 4.550 0.000 0.000 0.331 9 Y C -1.797 173.989 175.900 -0.189 0.000 0.996 9 Y CA -2.119 55.907 58.100 -0.122 0.000 1.293 9 Y CB 0.208 38.628 38.460 -0.066 0.000 1.092 9 Y HN 0.016 nan 8.280 nan 0.000 0.524 10 P HA -0.115 nan 4.420 nan 0.000 0.217 10 P C -0.020 177.178 177.300 -0.170 0.000 1.150 10 P CA 1.480 64.367 63.100 -0.355 0.000 0.832 10 P CB 0.489 31.635 31.700 -0.923 0.000 0.787 11 I N -0.202 120.284 120.570 -0.140 0.000 2.361 11 I HA 0.226 4.396 4.170 0.000 0.000 0.282 11 I C 0.298 176.389 176.117 -0.042 0.000 1.075 11 I CA -1.020 60.231 61.300 -0.083 0.000 1.205 11 I CB 0.560 38.500 38.000 -0.099 0.000 1.406 11 I HN -0.210 nan 8.210 nan 0.000 0.481 12 E N 4.093 124.276 120.200 -0.029 0.000 2.414 12 E HA 0.314 4.664 4.350 0.000 0.000 0.263 12 E C 1.082 177.658 176.600 -0.040 0.000 1.000 12 E CA 1.262 57.644 56.400 -0.030 0.000 0.914 12 E CB 0.579 30.268 29.700 -0.019 0.000 0.948 12 E HN 0.769 nan 8.360 nan 0.000 0.444 13 G N 3.701 112.469 108.800 -0.053 0.000 2.144 13 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 13 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 13 G C -0.164 174.705 174.900 -0.051 0.000 0.988 13 G CA 0.029 45.100 45.100 -0.048 0.000 0.659 13 G HN 0.615 nan 8.290 nan 0.000 0.522 14 N N -0.777 117.886 118.700 -0.061 0.000 2.932 14 N HA 0.486 5.226 4.740 0.000 0.000 0.242 14 N C 0.352 175.828 175.510 -0.058 0.000 1.351 14 N CA 0.648 53.666 53.050 -0.053 0.000 0.785 14 N CB 0.395 38.856 38.487 -0.042 0.000 1.501 14 N HN 0.635 nan 8.380 nan 0.000 0.584 15 K N 0.356 120.694 120.400 -0.104 0.000 2.745 15 K HA 0.198 4.519 4.320 0.000 0.000 0.223 15 K C 1.170 177.766 176.600 -0.008 0.000 1.057 15 K CA 0.636 56.812 56.287 -0.185 0.000 1.217 15 K CB -0.664 31.645 32.500 -0.318 0.000 0.993 15 K HN 0.652 nan 8.250 nan 0.000 0.478 16 S N -1.785 113.940 115.700 0.041 0.000 2.641 16 S HA 0.159 4.629 4.470 0.000 0.000 0.239 16 S C 0.783 175.429 174.600 0.076 0.000 1.081 16 S CA 0.148 58.380 58.200 0.054 0.000 0.904 16 S CB -0.141 63.061 63.200 0.004 0.000 0.803 16 S HN 0.144 nan 8.310 nan 0.000 0.510 17 V N 4.350 124.302 119.914 0.064 0.000 2.470 17 V HA 0.344 4.464 4.120 0.000 0.000 0.276 17 V C -0.194 175.938 176.094 0.064 0.000 1.040 17 V CA -0.198 62.139 62.300 0.061 0.000 1.008 17 V CB 0.349 32.142 31.823 -0.050 0.000 0.990 17 V HN 0.650 nan 8.190 nan 0.000 0.477 18 Q N 4.636 124.491 119.800 0.091 0.000 2.372 18 Q HA 0.562 4.903 4.340 0.000 0.000 0.273 18 Q C -1.268 174.791 176.000 0.099 0.000 1.078 18 Q CA -0.794 54.998 55.803 -0.018 0.000 0.806 18 Q CB 2.112 30.841 28.738 -0.015 0.000 1.332 18 Q HN 0.528 nan 8.270 nan 0.000 0.435 19 F N 2.443 122.355 119.950 -0.064 0.000 2.445 19 F HA 0.205 4.732 4.527 0.000 0.000 0.359 19 F C 1.435 177.177 175.800 -0.097 0.000 1.101 19 F CA -0.751 57.208 58.000 -0.068 0.000 1.177 19 F CB 0.844 39.773 39.000 -0.118 0.000 1.110 19 F HN 0.583 nan 8.300 nan 0.000 0.522 20 I N 2.825 123.450 120.570 0.093 0.000 2.252 20 I HA -0.269 3.901 4.170 0.000 0.000 0.245 20 I C 2.451 178.556 176.117 -0.020 0.000 1.102 20 I CA 1.181 62.466 61.300 -0.025 0.000 1.385 20 I CB -0.363 37.523 38.000 -0.190 0.000 1.064 20 I HN 0.641 nan 8.210 nan 0.000 0.414 21 K N 1.475 121.832 120.400 -0.071 0.000 2.020 21 K HA -0.181 4.140 4.320 0.000 0.000 0.212 21 K C -0.534 176.036 176.600 -0.049 0.000 1.050 21 K CA 1.980 58.217 56.287 -0.082 0.000 0.929 21 K CB -0.895 31.511 32.500 -0.156 0.000 0.714 21 K HN 0.158 nan 8.250 nan 0.000 0.443 22 P HA -0.120 nan 4.420 nan 0.000 0.220 22 P C 0.939 178.226 177.300 -0.020 0.000 1.148 22 P CA 1.196 64.279 63.100 -0.028 0.000 0.803 22 P CB 0.057 31.749 31.700 -0.012 0.000 0.782 23 I N -1.800 118.762 120.570 -0.013 0.000 2.703 23 I HA -0.050 4.120 4.170 0.000 0.000 0.259 23 I C 1.624 177.751 176.117 0.017 0.000 1.151 23 I CA 0.914 62.212 61.300 -0.003 0.000 1.470 23 I CB -0.180 37.824 38.000 0.007 0.000 1.112 23 I HN -0.127 nan 8.210 nan 0.000 0.437 24 L N 0.804 122.041 121.223 0.024 0.000 2.741 24 L HA 0.140 4.480 4.340 0.000 0.000 0.237 24 L C 2.437 179.313 176.870 0.010 0.000 1.178 24 L CA 0.067 54.923 54.840 0.028 0.000 0.973 24 L CB -0.539 41.554 42.059 0.057 0.000 1.255 24 L HN 0.225 nan 8.230 nan 0.000 0.498 25 E N 1.112 121.311 120.200 -0.001 0.000 2.268 25 E HA -0.187 4.164 4.350 0.000 0.000 0.195 25 E C 2.296 178.894 176.600 -0.003 0.000 0.995 25 E CA 1.486 57.882 56.400 -0.007 0.000 0.836 25 E CB -0.402 29.290 29.700 -0.013 0.000 0.763 25 E HN 0.575 nan 8.360 nan 0.000 0.491 26 K N -0.001 120.399 120.400 -0.000 0.000 2.314 26 K HA 0.434 4.755 4.320 0.000 0.000 0.198 26 K C 1.287 177.886 176.600 -0.002 0.000 1.045 26 K CA 0.442 56.728 56.287 -0.001 0.000 0.988 26 K CB -0.336 32.164 32.500 -0.001 0.000 0.783 26 K HN 0.453 nan 8.250 nan 0.000 0.484 27 L N 1.964 123.189 121.223 0.003 0.000 2.416 27 L HA 0.165 4.505 4.340 0.000 0.000 0.272 27 L C 0.569 177.442 176.870 0.006 0.000 1.161 27 L CA -0.267 54.576 54.840 0.005 0.000 0.845 27 L CB 1.247 43.317 42.059 0.020 0.000 1.119 27 L HN 0.521 nan 8.230 nan 0.000 0.464 28 E N 3.362 123.556 120.200 -0.011 0.000 2.343 28 E HA 0.036 4.386 4.350 0.000 0.000 0.269 28 E C 0.100 176.698 176.600 -0.004 0.000 1.047 28 E CA -0.402 55.986 56.400 -0.019 0.000 0.874 28 E CB 0.506 30.179 29.700 -0.045 0.000 1.033 28 E HN 0.576 nan 8.360 nan 0.000 0.409 29 N N 1.149 119.858 118.700 0.015 0.000 2.741 29 N HA -0.157 4.583 4.740 0.000 0.000 0.251 29 N C -1.520 174.070 175.510 0.133 0.000 1.112 29 N CA 0.902 53.992 53.050 0.067 0.000 0.750 29 N CB -1.056 37.459 38.487 0.046 0.000 1.119 29 N HN 0.175 nan 8.380 nan 0.000 0.561 30 V N 0.654 120.617 119.914 0.082 0.000 2.398 30 V HA 0.243 4.363 4.120 0.000 0.000 0.282 30 V C 0.146 176.255 176.094 0.025 0.000 1.014 30 V CA -0.691 61.646 62.300 0.062 0.000 0.838 30 V CB 2.040 33.903 31.823 0.067 0.000 1.018 30 V HN 0.119 nan 8.190 nan 0.000 0.432 31 E N 4.048 124.255 120.200 0.011 0.000 2.109 31 E HA 0.644 4.994 4.350 0.000 0.000 0.278 31 E C -1.387 175.201 176.600 -0.021 0.000 0.954 31 E CA -0.331 56.065 56.400 -0.006 0.000 0.779 31 E CB 1.676 31.371 29.700 -0.008 0.000 1.093 31 E HN 0.482 nan 8.360 nan 0.000 0.401 32 V N 3.471 123.366 119.914 -0.032 0.000 2.680 32 V HA 0.566 4.686 4.120 0.000 0.000 0.309 32 V C 0.676 176.719 176.094 -0.085 0.000 1.052 32 V CA -0.702 61.565 62.300 -0.055 0.000 0.908 32 V CB 1.870 33.665 31.823 -0.046 0.000 1.001 32 V HN 0.793 nan 8.190 nan 0.000 0.431 33 G N 2.076 110.810 108.800 -0.109 0.000 2.528 33 G HA2 0.547 4.507 3.960 0.000 0.000 0.289 33 G HA3 0.547 4.507 3.960 0.000 0.000 0.289 33 G C -0.491 174.288 174.900 -0.203 0.000 1.192 33 G CA -0.381 44.642 45.100 -0.128 0.000 0.921 33 G HN 0.693 nan 8.290 nan 0.000 0.512 34 E N -1.046 119.015 120.200 -0.231 0.000 2.390 34 E HA 0.335 4.686 4.350 0.000 0.000 0.261 34 E C -0.363 175.917 176.600 -0.533 0.000 1.076 34 E CA 0.049 56.190 56.400 -0.432 0.000 0.905 34 E CB 0.377 29.844 29.700 -0.389 0.000 0.984 34 E HN 0.560 nan 8.360 nan 0.000 0.427 35 Y N -1.453 118.315 120.300 -0.886 0.000 4.543 35 Y HA -0.334 4.216 4.550 0.000 0.000 0.303 35 Y C 0.559 176.169 175.900 -0.484 0.000 1.054 35 Y CA 0.987 58.494 58.100 -0.989 0.000 1.902 35 Y CB -1.533 36.217 38.460 -1.183 0.000 1.052 35 Y HN 0.317 nan 8.280 nan 0.000 0.448 36 S N 1.159 116.717 115.700 -0.237 0.000 2.549 36 S HA 0.373 4.843 4.470 0.000 0.000 0.283 36 S C -0.377 174.302 174.600 0.131 0.000 1.320 36 S CA 0.112 58.294 58.200 -0.030 0.000 1.058 36 S CB 0.256 63.381 63.200 -0.126 0.000 0.882 36 S HN 0.341 nan 8.310 nan 0.000 0.498 37 Y N 1.086 121.433 120.300 0.078 0.000 2.602 37 Y HA 0.772 5.322 4.550 0.000 0.000 0.342 37 Y C -1.239 174.693 175.900 0.053 0.000 1.029 37 Y CA -1.670 56.519 58.100 0.148 0.000 1.080 37 Y CB 0.907 39.511 38.460 0.239 0.000 1.284 37 Y HN 0.534 nan 8.280 nan 0.000 0.485 38 Y N 1.561 121.802 120.300 -0.097 0.000 2.409 38 Y HA 0.468 5.018 4.550 0.000 0.000 0.343 38 Y C -1.497 174.446 175.900 0.073 0.000 0.973 38 Y CA -1.727 56.254 58.100 -0.198 0.000 1.064 38 Y CB 1.844 40.154 38.460 -0.250 0.000 1.207 38 Y HN 0.820 nan 8.280 nan 0.000 0.452 39 D N 3.574 123.605 120.400 -0.615 0.000 2.443 39 D HA 0.173 4.814 4.640 0.000 0.000 0.221 39 D C -0.559 175.246 176.300 -0.825 0.000 1.097 39 D CA 0.228 53.970 54.000 -0.429 0.000 0.865 39 D CB 1.013 41.740 40.800 -0.121 0.000 1.034 39 D HN 0.517 nan 8.370 nan 0.000 0.511 40 S N 3.031 118.395 115.700 -0.560 0.000 2.568 40 S HA 0.029 4.499 4.470 0.000 0.000 0.282 40 S C 1.258 175.784 174.600 -0.123 0.000 1.338 40 S CA -0.090 57.926 58.200 -0.307 0.000 1.045 40 S CB 0.999 64.201 63.200 0.005 0.000 0.873 40 S HN 0.509 nan 8.310 nan 0.000 0.516 41 K N 2.373 122.768 120.400 -0.007 0.000 2.168 41 K HA 0.241 4.561 4.320 0.000 0.000 0.201 41 K C 0.527 177.147 176.600 0.033 0.000 1.049 41 K CA 0.683 56.984 56.287 0.024 0.000 0.974 41 K CB 0.153 32.693 32.500 0.066 0.000 0.792 41 K HN 0.588 nan 8.250 nan 0.000 0.463 42 N N -1.356 117.376 118.700 0.053 0.000 2.232 42 N HA 0.151 4.891 4.740 0.000 0.000 0.240 42 N C -0.250 175.290 175.510 0.051 0.000 1.307 42 N CA 0.713 53.789 53.050 0.043 0.000 0.859 42 N CB 1.913 40.425 38.487 0.041 0.000 1.260 42 N HN 0.335 nan 8.380 nan 0.000 0.501 43 G N 1.430 110.271 108.800 0.069 0.000 2.179 43 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 43 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 43 G C -0.009 174.967 174.900 0.126 0.000 0.990 43 G CA 0.053 45.202 45.100 0.082 0.000 0.646 43 G HN 0.401 nan 8.290 nan 0.000 0.517 44 E N 1.804 122.092 120.200 0.145 0.000 2.390 44 E HA 0.447 4.797 4.350 0.000 0.000 0.261 44 E C 0.347 177.094 176.600 0.246 0.000 1.076 44 E CA 0.527 57.024 56.400 0.161 0.000 0.905 44 E CB 0.576 30.356 29.700 0.134 0.000 0.984 44 E HN 0.592 nan 8.360 nan 0.000 0.427 45 T N 0.230 114.896 114.554 0.187 0.000 2.909 45 T HA 0.212 4.562 4.350 0.000 0.000 0.286 45 T C 0.737 175.519 174.700 0.136 0.000 1.002 45 T CA -0.802 61.422 62.100 0.206 0.000 1.074 45 T CB 0.511 69.459 68.868 0.134 0.000 0.984 45 T HN 0.434 nan 8.240 nan 0.000 0.495 46 F N 2.254 122.167 119.950 -0.062 0.000 2.225 46 F HA -0.185 4.342 4.527 0.000 0.000 0.302 46 F C 2.122 177.779 175.800 -0.238 0.000 1.068 46 F CA 2.001 59.779 58.000 -0.369 0.000 1.327 46 F CB -0.358 38.410 39.000 -0.387 0.000 1.043 46 F HN 0.821 nan 8.300 nan 0.000 0.506 47 D N -0.498 119.820 120.400 -0.137 0.000 2.263 47 D HA -0.193 4.447 4.640 0.000 0.000 0.208 47 D C 1.373 177.532 176.300 -0.236 0.000 0.971 47 D CA 0.865 54.754 54.000 -0.186 0.000 0.867 47 D CB -0.484 40.276 40.800 -0.067 0.000 0.929 47 D HN 0.285 nan 8.370 nan 0.000 0.492 48 K N -0.065 120.215 120.400 -0.200 0.000 2.525 48 K HA 0.031 4.351 4.320 0.000 0.000 0.192 48 K C 1.638 178.089 176.600 -0.249 0.000 1.029 48 K CA 0.274 56.458 56.287 -0.172 0.000 1.029 48 K CB 0.268 32.718 32.500 -0.083 0.000 0.814 48 K HN 0.251 nan 8.250 nan 0.000 0.503 49 Q N 0.160 119.703 119.800 -0.429 0.000 2.356 49 Q HA 0.149 4.489 4.340 0.000 0.000 0.205 49 Q C 0.430 176.139 176.000 -0.485 0.000 0.901 49 Q CA 0.227 55.739 55.803 -0.485 0.000 0.938 49 Q CB 0.621 28.923 28.738 -0.727 0.000 1.081 49 Q HN 0.154 nan 8.270 nan 0.000 0.517 50 I N 2.325 122.607 120.570 -0.479 0.000 2.312 50 I HA 0.268 4.438 4.170 0.000 0.000 0.291 50 I C 0.096 176.050 176.117 -0.271 0.000 1.031 50 I CA -0.255 60.824 61.300 -0.368 0.000 1.293 50 I CB 0.128 37.925 38.000 -0.338 0.000 1.403 50 I HN -0.102 nan 8.210 nan 0.000 0.484 51 L N 6.518 127.604 121.223 -0.228 0.000 2.333 51 L HA 0.456 4.796 4.340 0.000 0.000 0.269 51 L C -0.470 176.300 176.870 -0.167 0.000 1.010 51 L CA -1.081 53.595 54.840 -0.273 0.000 0.818 51 L CB 1.054 42.936 42.059 -0.296 0.000 1.306 51 L HN 0.473 nan 8.230 nan 0.000 0.430 52 Y N 0.087 120.232 120.300 -0.259 0.000 3.234 52 Y HA -0.281 4.269 4.550 0.000 0.000 0.207 52 Y C 0.303 175.895 175.900 -0.513 0.000 1.316 52 Y CA 0.394 58.247 58.100 -0.411 0.000 1.309 52 Y CB -1.964 36.397 38.460 -0.166 0.000 1.408 52 Y HN 0.549 nan 8.280 nan 0.000 0.544 53 H N 0.521 119.234 119.070 -0.595 0.000 2.673 53 H HA 0.386 4.942 4.556 0.000 0.000 0.293 53 H C -0.829 174.237 175.328 -0.437 0.000 1.065 53 H CA -0.723 55.085 56.048 -0.399 0.000 1.236 53 H CB 0.344 29.970 29.762 -0.226 0.000 1.389 53 H HN 0.274 nan 8.280 nan 0.000 0.481 54 Y N 5.508 125.791 120.300 -0.027 0.000 2.328 54 Y HA 0.195 4.745 4.550 0.000 0.000 0.337 54 Y C -1.636 174.168 175.900 -0.160 0.000 0.966 54 Y CA -2.443 55.601 58.100 -0.093 0.000 1.136 54 Y CB 1.405 39.851 38.460 -0.024 0.000 1.170 54 Y HN 0.636 nan 8.280 nan 0.000 0.470 55 P HA -0.241 nan 4.420 nan 0.000 0.217 55 P C 1.488 178.776 177.300 -0.019 0.000 1.148 55 P CA 1.475 64.528 63.100 -0.079 0.000 0.834 55 P CB 0.314 31.980 31.700 -0.056 0.000 0.783 56 I N -1.508 119.075 120.570 0.021 0.000 2.676 56 I HA -0.140 4.030 4.170 0.000 0.000 0.259 56 I C 1.716 177.848 176.117 0.025 0.000 1.194 56 I CA 0.917 62.225 61.300 0.012 0.000 1.473 56 I CB -0.062 37.935 38.000 -0.006 0.000 1.096 56 I HN -0.125 nan 8.210 nan 0.000 0.443 57 L N -0.236 121.021 121.223 0.056 0.000 2.418 57 L HA -0.023 4.317 4.340 0.000 0.000 0.218 57 L C 1.351 178.247 176.870 0.044 0.000 1.125 57 L CA 0.689 55.566 54.840 0.062 0.000 0.835 57 L CB -0.492 41.633 42.059 0.111 0.000 0.953 57 L HN 0.430 nan 8.230 nan 0.000 0.454 58 N N 0.407 119.122 118.700 0.025 0.000 2.863 58 N HA -0.166 4.574 4.740 0.000 0.000 0.245 58 N C -0.349 175.189 175.510 0.046 0.000 1.001 58 N CA 0.650 53.711 53.050 0.019 0.000 0.901 58 N CB -0.590 37.907 38.487 0.016 0.000 1.124 58 N HN 0.526 nan 8.380 nan 0.000 0.582 59 D N 0.445 120.895 120.400 0.084 0.000 2.372 59 D HA 0.441 5.081 4.640 0.000 0.000 0.243 59 D C 0.262 176.689 176.300 0.212 0.000 1.121 59 D CA 0.601 54.672 54.000 0.118 0.000 0.898 59 D CB 1.112 41.982 40.800 0.116 0.000 1.202 59 D HN 0.466 nan 8.370 nan 0.000 0.428 60 K N 0.592 121.071 120.400 0.133 0.000 2.328 60 K HA 0.618 4.938 4.320 0.000 0.000 0.246 60 K C -1.132 175.483 176.600 0.025 0.000 0.955 60 K CA -1.053 55.311 56.287 0.129 0.000 0.817 60 K CB 1.593 34.135 32.500 0.071 0.000 1.208 60 K HN 0.506 nan 8.250 nan 0.000 0.432 61 L N 0.666 121.886 121.223 -0.005 0.000 2.313 61 L HA 0.809 5.149 4.340 0.000 0.000 0.283 61 L C -0.015 176.838 176.870 -0.029 0.000 1.013 61 L CA -0.449 54.348 54.840 -0.071 0.000 0.816 61 L CB 1.319 43.282 42.059 -0.161 0.000 1.236 61 L HN 0.926 nan 8.230 nan 0.000 0.419 62 K N 6.204 126.583 120.400 -0.036 0.000 2.413 62 K HA 0.777 5.097 4.320 0.000 0.000 0.257 62 K C -1.248 175.324 176.600 -0.048 0.000 0.946 62 K CA -0.186 56.081 56.287 -0.034 0.000 0.823 62 K CB 1.096 33.577 32.500 -0.032 0.000 1.109 62 K HN 0.680 nan 8.250 nan 0.000 0.427 63 I N 2.703 123.242 120.570 -0.051 0.000 2.465 63 I HA 0.488 4.658 4.170 0.000 0.000 0.291 63 I C 1.143 177.198 176.117 -0.103 0.000 1.014 63 I CA -1.165 60.091 61.300 -0.074 0.000 1.093 63 I CB 2.317 40.282 38.000 -0.058 0.000 1.267 63 I HN 0.817 nan 8.210 nan 0.000 0.431 64 G N 3.969 112.683 108.800 -0.143 0.000 2.468 64 G HA2 0.526 4.486 3.960 0.000 0.000 0.264 64 G HA3 0.526 4.486 3.960 0.000 0.000 0.264 64 G C -0.128 174.668 174.900 -0.174 0.000 1.460 64 G CA -0.093 44.895 45.100 -0.187 0.000 1.060 64 G HN 0.670 nan 8.290 nan 0.000 0.543 65 K N -2.236 118.046 120.400 -0.197 0.000 2.185 65 K HA 0.638 4.958 4.320 0.000 0.000 0.240 65 K C 0.012 176.611 176.600 -0.002 0.000 0.983 65 K CA -0.720 55.493 56.287 -0.124 0.000 0.873 65 K CB 0.248 32.731 32.500 -0.028 0.000 1.118 65 K HN 0.952 nan 8.250 nan 0.000 0.441 66 F N -1.139 118.805 119.950 -0.009 0.000 2.969 66 F HA -0.206 4.321 4.527 0.000 0.000 0.273 66 F C 0.283 176.112 175.800 0.048 0.000 0.986 66 F CA -0.094 57.952 58.000 0.078 0.000 0.926 66 F CB -2.034 37.025 39.000 0.098 0.000 0.887 66 F HN 0.510 nan 8.300 nan 0.000 0.816 67 C N 0.277 119.646 119.300 0.115 0.000 2.397 67 C HA 0.725 5.185 4.460 0.000 0.000 0.343 67 C C 0.645 175.643 174.990 0.013 0.000 1.188 67 C CA -0.518 58.527 59.018 0.046 0.000 1.992 67 C CB 1.828 29.531 27.740 -0.062 0.000 2.358 67 C HN 0.456 nan 8.230 nan 0.000 0.518 68 S N 2.794 118.486 115.700 -0.013 0.000 2.594 68 S HA 0.481 4.952 4.470 0.000 0.000 0.322 68 S C -0.613 173.902 174.600 -0.143 0.000 1.085 68 S CA -0.297 57.766 58.200 -0.229 0.000 1.116 68 S CB 0.140 63.379 63.200 0.064 0.000 0.979 68 S HN 0.473 nan 8.310 nan 0.000 0.465 69 I N 3.343 123.691 120.570 -0.371 0.000 2.330 69 I HA 0.319 4.490 4.170 0.000 0.000 0.286 69 I C 1.165 177.291 176.117 0.014 0.000 1.025 69 I CA -0.309 60.939 61.300 -0.087 0.000 1.197 69 I CB 0.165 38.105 38.000 -0.099 0.000 1.358 69 I HN 0.634 nan 8.210 nan 0.000 0.467 70 G N 8.396 117.251 108.800 0.091 0.000 2.699 70 G HA2 0.279 4.239 3.960 0.000 0.000 0.246 70 G HA3 0.279 4.239 3.960 0.000 0.000 0.246 70 G C -2.443 172.524 174.900 0.112 0.000 1.219 70 G CA -0.648 44.507 45.100 0.091 0.000 0.866 70 G HN 0.406 nan 8.290 nan 0.000 0.572 71 P HA 0.121 nan 4.420 nan 0.000 0.268 71 P C 0.882 178.275 177.300 0.155 0.000 1.204 71 P CA 1.251 64.366 63.100 0.025 0.000 0.768 71 P CB 1.004 32.697 31.700 -0.013 0.000 0.842 72 G N 1.438 110.391 108.800 0.255 0.000 2.199 72 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 72 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 72 G C 0.143 175.136 174.900 0.155 0.000 0.982 72 G CA -0.007 45.200 45.100 0.178 0.000 0.632 72 G HN 0.540 nan 8.290 nan 0.000 0.529 73 V N 1.474 121.522 119.914 0.224 0.000 2.694 73 V HA 0.420 4.540 4.120 0.000 0.000 0.306 73 V C 0.863 176.988 176.094 0.052 0.000 1.054 73 V CA 1.378 63.766 62.300 0.146 0.000 1.161 73 V CB 1.256 33.206 31.823 0.212 0.000 0.916 73 V HN 0.386 nan 8.190 nan 0.000 0.490 74 T N 6.168 120.720 114.554 -0.004 0.000 2.886 74 T HA 0.606 4.956 4.350 0.000 0.000 0.292 74 T C -0.483 174.170 174.700 -0.078 0.000 1.012 74 T CA -0.292 61.763 62.100 -0.074 0.000 0.982 74 T CB 1.217 70.057 68.868 -0.047 0.000 1.018 74 T HN 0.393 nan 8.240 nan 0.000 0.451 75 I N 4.057 124.544 120.570 -0.139 0.000 2.355 75 I HA 0.397 4.567 4.170 0.000 0.000 0.288 75 I C -0.487 175.567 176.117 -0.105 0.000 0.999 75 I CA -0.933 60.294 61.300 -0.120 0.000 1.163 75 I CB 1.256 39.160 38.000 -0.158 0.000 1.316 75 I HN 0.371 nan 8.210 nan 0.000 0.454 76 I N 6.826 127.365 120.570 -0.053 0.000 2.304 76 I HA 0.316 4.486 4.170 0.000 0.000 0.291 76 I C 0.361 176.458 176.117 -0.034 0.000 1.018 76 I CA -0.353 60.951 61.300 0.006 0.000 1.260 76 I CB 0.987 39.001 38.000 0.023 0.000 1.390 76 I HN 0.486 nan 8.210 nan 0.000 0.475 77 M N 4.738 124.324 119.600 -0.023 0.000 2.336 77 M HA 0.290 4.770 4.480 0.000 0.000 0.256 77 M C 1.364 177.666 176.300 0.003 0.000 1.176 77 M CA -0.359 54.910 55.300 -0.051 0.000 0.948 77 M CB 0.075 32.611 32.600 -0.108 0.000 1.393 77 M HN 0.354 nan 8.290 nan 0.000 0.528 78 N N 0.528 119.245 118.700 0.029 0.000 2.571 78 N HA -0.040 4.700 4.740 0.000 0.000 0.189 78 N C 1.357 176.902 175.510 0.057 0.000 1.154 78 N CA 0.697 53.766 53.050 0.031 0.000 0.907 78 N CB -0.109 38.407 38.487 0.048 0.000 0.977 78 N HN 0.824 nan 8.380 nan 0.000 0.449 79 G N 0.659 109.527 108.800 0.113 0.000 2.498 79 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 79 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 79 G C 1.547 176.492 174.900 0.076 0.000 1.119 79 G CA 0.718 45.977 45.100 0.265 0.000 0.766 79 G HN 0.356 nan 8.290 nan 0.000 0.552 80 A N 0.461 123.114 122.820 -0.278 0.000 2.067 80 A HA 0.121 4.441 4.320 0.000 0.000 0.217 80 A C 1.135 178.632 177.584 -0.145 0.000 1.156 80 A CA -0.019 51.681 52.037 -0.562 0.000 0.683 80 A CB -0.155 18.323 19.000 -0.869 0.000 0.808 80 A HN 0.295 nan 8.150 nan 0.000 0.455 81 N N 1.423 120.088 118.700 -0.059 0.000 2.483 81 N HA 0.086 4.826 4.740 0.000 0.000 0.264 81 N C -0.343 175.204 175.510 0.061 0.000 1.197 81 N CA 0.490 53.556 53.050 0.026 0.000 0.927 81 N CB 0.091 38.584 38.487 0.010 0.000 1.065 81 N HN 0.486 nan 8.380 nan 0.000 0.461 82 H N 0.725 119.769 119.070 -0.043 0.000 2.508 82 H HA 0.246 4.802 4.556 0.000 0.000 0.344 82 H C 0.366 175.690 175.328 -0.006 0.000 1.192 82 H CA -0.727 55.307 56.048 -0.024 0.000 1.290 82 H CB 1.870 31.617 29.762 -0.025 0.000 1.571 82 H HN 0.329 nan 8.280 nan 0.000 0.555 83 R N 1.127 121.694 120.500 0.113 0.000 2.643 83 R HA 0.064 4.404 4.340 0.000 0.000 0.270 83 R C 0.258 176.611 176.300 0.087 0.000 1.061 83 R CA 0.294 56.442 56.100 0.079 0.000 1.107 83 R CB 0.472 30.813 30.300 0.069 0.000 0.999 83 R HN 0.658 nan 8.270 nan 0.000 0.460 84 M N 2.628 122.263 119.600 0.058 0.000 2.327 84 M HA 0.033 4.513 4.480 0.000 0.000 0.365 84 M C 0.177 176.496 176.300 0.032 0.000 0.992 84 M CA -0.126 55.201 55.300 0.045 0.000 0.985 84 M CB 0.929 33.549 32.600 0.032 0.000 1.673 84 M HN 0.670 nan 8.290 nan 0.000 0.586 85 D N 0.054 120.472 120.400 0.031 0.000 2.355 85 D HA 0.096 4.737 4.640 0.000 0.000 0.218 85 D C 0.934 177.246 176.300 0.020 0.000 1.004 85 D CA 0.686 54.699 54.000 0.021 0.000 0.880 85 D CB 0.617 41.426 40.800 0.016 0.000 0.911 85 D HN 0.354 nan 8.370 nan 0.000 0.528 86 G N 0.235 109.054 108.800 0.031 0.000 3.255 86 G HA2 0.245 4.205 3.960 0.000 0.000 0.161 86 G HA3 0.245 4.205 3.960 0.000 0.000 0.161 86 G C -1.002 173.929 174.900 0.052 0.000 1.173 86 G CA -0.094 45.025 45.100 0.032 0.000 1.106 86 G HN 0.180 nan 8.290 nan 0.000 0.650 87 S N -0.065 115.683 115.700 0.080 0.000 2.576 87 S HA 0.386 4.856 4.470 0.000 0.000 0.276 87 S C 1.494 176.178 174.600 0.139 0.000 1.339 87 S CA 0.790 59.059 58.200 0.115 0.000 1.039 87 S CB 0.906 64.216 63.200 0.183 0.000 0.902 87 S HN 1.055 nan 8.310 nan 0.000 0.516 88 T N 2.061 116.692 114.554 0.127 0.000 3.122 88 T HA 0.163 4.513 4.350 0.000 0.000 0.250 88 T C 0.240 175.075 174.700 0.224 0.000 1.067 88 T CA -0.172 62.019 62.100 0.151 0.000 0.966 88 T CB -0.529 68.371 68.868 0.054 0.000 1.002 88 T HN 0.613 nan 8.240 nan 0.000 0.542 89 Y N 3.590 123.895 120.300 0.008 0.000 2.436 89 Y HA 0.337 4.887 4.550 0.000 0.000 0.336 89 Y C -2.297 173.531 175.900 -0.121 0.000 1.049 89 Y CA -2.611 55.401 58.100 -0.148 0.000 1.294 89 Y CB 1.014 39.148 38.460 -0.544 0.000 1.179 89 Y HN 0.051 nan 8.280 nan 0.000 0.520 90 P HA 0.084 nan 4.420 nan 0.000 0.226 90 P C 0.071 177.332 177.300 -0.066 0.000 1.783 90 P CA 0.353 63.330 63.100 -0.205 0.000 0.980 90 P CB -0.536 31.008 31.700 -0.261 0.000 1.967 91 F N 1.547 121.563 119.950 0.110 0.000 2.063 91 F HA -0.352 4.176 4.527 0.000 0.000 0.298 91 F C 2.361 178.477 175.800 0.527 0.000 1.105 91 F CA 1.987 60.165 58.000 0.297 0.000 1.215 91 F CB -1.221 37.696 39.000 -0.139 0.000 0.972 91 F HN 0.229 nan 8.300 nan 0.000 0.483 92 N N 1.490 120.486 118.700 0.493 0.000 2.132 92 N HA -0.245 4.495 4.740 0.000 0.000 0.191 92 N C 1.483 177.132 175.510 0.231 0.000 1.015 92 N CA 2.069 55.325 53.050 0.345 0.000 0.864 92 N CB -1.258 37.341 38.487 0.187 0.000 1.006 92 N HN 0.400 nan 8.380 nan 0.000 0.430 93 L N -1.592 119.689 121.223 0.097 0.000 2.376 93 L HA 0.049 4.389 4.340 0.000 0.000 0.219 93 L C 1.484 178.247 176.870 -0.178 0.000 1.133 93 L CA 0.640 55.404 54.840 -0.128 0.000 0.816 93 L CB -0.446 41.409 42.059 -0.341 0.000 0.933 93 L HN -0.011 nan 8.230 nan 0.000 0.449 94 F N 0.016 120.064 119.950 0.163 0.000 2.743 94 F HA 0.209 4.736 4.527 0.000 0.000 0.297 94 F C 1.888 177.696 175.800 0.012 0.000 1.131 94 F CA 0.523 58.583 58.000 0.101 0.000 1.426 94 F CB -0.351 38.752 39.000 0.172 0.000 1.116 94 F HN 0.168 nan 8.300 nan 0.000 0.583 95 G N 0.879 109.811 108.800 0.220 0.000 2.569 95 G HA2 -0.389 3.571 3.960 0.000 0.000 0.259 95 G HA3 -0.389 3.571 3.960 0.000 0.000 0.259 95 G C 0.262 175.159 174.900 -0.005 0.000 1.263 95 G CA 0.006 45.166 45.100 0.101 0.000 0.928 95 G HN 0.401 nan 8.290 nan 0.000 0.572 96 N N -0.644 118.030 118.700 -0.043 0.000 2.714 96 N HA 0.032 4.773 4.740 0.000 0.000 0.250 96 N C 1.663 177.133 175.510 -0.066 0.000 1.117 96 N CA 2.905 55.896 53.050 -0.098 0.000 0.719 96 N CB -1.181 37.184 38.487 -0.203 0.000 1.081 96 N HN 2.501 nan 8.380 nan 0.000 0.557 97 G N -2.940 105.878 108.800 0.030 0.000 2.278 97 G HA2 -0.280 3.680 3.960 0.000 0.000 0.210 97 G HA3 -0.280 3.680 3.960 0.000 0.000 0.210 97 G C 0.615 175.659 174.900 0.239 0.000 1.000 97 G CA 0.105 45.264 45.100 0.099 0.000 0.635 97 G HN 0.224 nan 8.290 nan 0.000 0.495 98 W N 2.658 124.008 121.300 0.083 0.000 2.800 98 W HA 0.225 4.885 4.660 0.000 0.000 0.249 98 W C 2.246 178.795 176.519 0.050 0.000 1.294 98 W CA 0.908 58.359 57.345 0.177 0.000 1.402 98 W CB -0.176 29.509 29.460 0.375 0.000 1.126 98 W HN 0.665 nan 8.180 nan 0.000 0.652 99 E N 0.699 121.018 120.200 0.199 0.000 2.472 99 E HA -0.178 4.172 4.350 0.000 0.000 0.200 99 E C 1.123 177.708 176.600 -0.024 0.000 1.046 99 E CA 0.894 57.348 56.400 0.090 0.000 0.871 99 E CB -0.441 29.291 29.700 0.053 0.000 0.806 99 E HN 0.279 nan 8.360 nan 0.000 0.533 100 K N 0.443 120.737 120.400 -0.177 0.000 2.148 100 K HA -0.063 4.257 4.320 0.000 0.000 0.204 100 K C 0.935 177.385 176.600 -0.249 0.000 1.050 100 K CA 0.970 57.092 56.287 -0.275 0.000 0.942 100 K CB -0.138 32.099 32.500 -0.438 0.000 0.724 100 K HN 0.319 nan 8.250 nan 0.000 0.446 101 H N 0.392 119.499 119.070 0.061 0.000 2.813 101 H HA 0.144 4.701 4.556 0.000 0.000 0.312 101 H C -0.213 175.145 175.328 0.050 0.000 1.228 101 H CA -0.033 56.031 56.048 0.028 0.000 1.154 101 H CB -0.879 28.872 29.762 -0.019 0.000 1.418 101 H HN 0.160 nan 8.280 nan 0.000 0.525 102 M N 2.313 121.969 119.600 0.093 0.000 2.211 102 M HA 0.268 4.748 4.480 0.000 0.000 0.356 102 M C -2.243 174.085 176.300 0.048 0.000 1.216 102 M CA -1.531 53.806 55.300 0.061 0.000 1.134 102 M CB 0.914 33.528 32.600 0.023 0.000 1.564 102 M HN -0.060 nan 8.290 nan 0.000 0.463 103 P HA 0.060 nan 4.420 nan 0.000 0.265 103 P C -1.191 176.119 177.300 0.016 0.000 1.193 103 P CA 0.037 63.154 63.100 0.028 0.000 0.765 103 P CB 0.335 32.045 31.700 0.017 0.000 0.823 104 K N 2.350 122.760 120.400 0.017 0.000 2.107 104 K HA 0.195 4.515 4.320 0.000 0.000 0.251 104 K C 1.626 178.231 176.600 0.008 0.000 1.012 104 K CA -0.524 55.770 56.287 0.011 0.000 0.920 104 K CB 0.278 32.785 32.500 0.011 0.000 1.033 104 K HN 0.373 nan 8.250 nan 0.000 0.478 105 L N 0.800 122.026 121.223 0.006 0.000 2.064 105 L HA -0.291 4.049 4.340 0.000 0.000 0.216 105 L C 1.326 178.201 176.870 0.008 0.000 1.077 105 L CA 1.897 56.740 54.840 0.006 0.000 0.766 105 L CB -0.473 41.588 42.059 0.005 0.000 0.890 105 L HN 0.704 nan 8.230 nan 0.000 0.435 106 D N -1.673 118.732 120.400 0.009 0.000 2.427 106 D HA -0.051 4.589 4.640 0.000 0.000 0.224 106 D C 0.847 177.153 176.300 0.011 0.000 1.157 106 D CA -0.100 53.906 54.000 0.009 0.000 0.828 106 D CB -0.112 40.693 40.800 0.008 0.000 0.974 106 D HN 0.495 nan 8.370 nan 0.000 0.498 107 Q N 0.085 119.892 119.800 0.013 0.000 2.157 107 Q HA 0.301 4.641 4.340 0.000 0.000 0.229 107 Q C 0.062 176.073 176.000 0.018 0.000 0.827 107 Q CA -0.254 55.559 55.803 0.016 0.000 1.055 107 Q CB 0.875 29.624 28.738 0.019 0.000 1.157 107 Q HN 0.208 nan 8.270 nan 0.000 0.482 108 L N 2.478 123.711 121.223 0.016 0.000 2.502 108 L HA 0.430 4.770 4.340 0.000 0.000 0.249 108 L C -2.502 174.378 176.870 0.017 0.000 1.446 108 L CA -1.688 53.161 54.840 0.016 0.000 0.887 108 L CB 1.300 43.366 42.059 0.012 0.000 1.126 108 L HN -0.018 nan 8.230 nan 0.000 0.509 109 P HA 0.024 nan 4.420 nan 0.000 0.264 109 P C -0.599 176.710 177.300 0.014 0.000 1.179 109 P CA 0.265 63.373 63.100 0.014 0.000 0.763 109 P CB 0.581 32.288 31.700 0.012 0.000 0.806 110 I N 1.823 122.402 120.570 0.014 0.000 2.412 110 I HA 0.211 4.381 4.170 0.000 0.000 0.296 110 I C 1.504 177.626 176.117 0.009 0.000 0.987 110 I CA -0.630 60.679 61.300 0.015 0.000 1.180 110 I CB 1.090 39.103 38.000 0.021 0.000 1.340 110 I HN 0.355 nan 8.210 nan 0.000 0.455 111 K N 4.190 124.593 120.400 0.005 0.000 2.432 111 K HA 0.411 4.731 4.320 0.000 0.000 0.196 111 K C 0.995 177.594 176.600 -0.001 0.000 1.038 111 K CA 0.758 57.044 56.287 -0.001 0.000 0.986 111 K CB -0.580 31.916 32.500 -0.008 0.000 0.782 111 K HN 1.196 nan 8.250 nan 0.000 0.485 112 G N -0.379 108.423 108.800 0.004 0.000 2.422 112 G HA2 -0.074 3.886 3.960 0.000 0.000 0.607 112 G HA3 -0.074 3.886 3.960 0.000 0.000 0.607 112 G C -1.498 173.403 174.900 0.002 0.000 1.270 112 G CA -0.252 44.851 45.100 0.004 0.000 0.992 112 G HN 0.283 nan 8.290 nan 0.000 0.499 113 D N -0.189 120.211 120.400 -0.000 0.000 2.383 113 D HA 0.535 5.175 4.640 0.000 0.000 0.248 113 D C 0.052 176.338 176.300 -0.024 0.000 1.170 113 D CA 0.433 54.429 54.000 -0.006 0.000 0.977 113 D CB 1.094 41.894 40.800 -0.000 0.000 1.120 113 D HN 0.331 nan 8.370 nan 0.000 0.481 114 T N 1.222 115.752 114.554 -0.040 0.000 2.772 114 T HA 0.465 4.815 4.350 0.000 0.000 0.288 114 T C 0.128 174.798 174.700 -0.049 0.000 0.994 114 T CA -0.596 61.473 62.100 -0.052 0.000 0.951 114 T CB 0.271 69.091 68.868 -0.079 0.000 0.933 114 T HN 0.251 nan 8.240 nan 0.000 0.447 115 I N 1.553 122.096 120.570 -0.045 0.000 2.447 115 I HA 0.645 4.815 4.170 0.000 0.000 0.287 115 I C -0.972 175.108 176.117 -0.061 0.000 1.023 115 I CA -1.134 60.136 61.300 -0.049 0.000 1.083 115 I CB 1.277 39.251 38.000 -0.042 0.000 1.245 115 I HN 0.471 nan 8.210 nan 0.000 0.434 116 I N 5.888 126.416 120.570 -0.070 0.000 2.336 116 I HA 0.456 4.626 4.170 0.000 0.000 0.292 116 I C 1.255 177.297 176.117 -0.125 0.000 0.991 116 I CA -0.348 60.900 61.300 -0.087 0.000 1.227 116 I CB 1.789 39.745 38.000 -0.073 0.000 1.366 116 I HN 0.856 nan 8.210 nan 0.000 0.466 117 G N 5.023 113.728 108.800 -0.157 0.000 2.447 117 G HA2 0.087 4.047 3.960 0.000 0.000 0.269 117 G HA3 0.087 4.047 3.960 0.000 0.000 0.269 117 G C -0.265 174.429 174.900 -0.344 0.000 1.455 117 G CA -0.403 44.556 45.100 -0.236 0.000 1.061 117 G HN 0.670 nan 8.290 nan 0.000 0.545 118 N N -0.738 117.610 118.700 -0.586 0.000 2.492 118 N HA 0.381 5.121 4.740 0.000 0.000 0.289 118 N C -0.405 174.667 175.510 -0.730 0.000 1.133 118 N CA -0.149 52.396 53.050 -0.843 0.000 0.961 118 N CB 1.356 38.784 38.487 -1.765 0.000 1.186 118 N HN 0.560 nan 8.380 nan 0.000 0.493 119 D N -0.120 120.022 120.400 -0.430 0.000 2.708 119 D HA -0.160 4.480 4.640 0.000 0.000 0.236 119 D C -1.363 174.898 176.300 -0.066 0.000 1.146 119 D CA 0.461 54.391 54.000 -0.118 0.000 0.662 119 D CB -0.752 40.034 40.800 -0.024 0.000 1.059 119 D HN 0.144 nan 8.370 nan 0.000 0.428 120 V N 1.014 120.888 119.914 -0.066 0.000 2.472 120 V HA 0.480 4.600 4.120 0.000 0.000 0.290 120 V C 0.203 176.382 176.094 0.141 0.000 1.037 120 V CA -0.725 61.570 62.300 -0.009 0.000 0.908 120 V CB 1.546 33.321 31.823 -0.079 0.000 0.985 120 V HN 0.339 nan 8.190 nan 0.000 0.454 121 W N 6.951 128.227 121.300 -0.039 0.000 2.294 121 W HA 0.620 5.280 4.660 0.000 0.000 0.314 121 W C -1.042 175.460 176.519 -0.028 0.000 1.044 121 W CA -1.533 55.802 57.345 -0.017 0.000 1.284 121 W CB 0.836 30.309 29.460 0.022 0.000 1.231 121 W HN 0.292 nan 8.180 nan 0.000 0.419 122 I N 6.795 127.399 120.570 0.058 0.000 2.339 122 I HA 0.334 4.504 4.170 0.000 0.000 0.290 122 I C 1.175 177.180 176.117 -0.186 0.000 0.994 122 I CA -0.525 60.700 61.300 -0.125 0.000 1.191 122 I CB 0.364 38.349 38.000 -0.026 0.000 1.343 122 I HN 0.556 nan 8.210 nan 0.000 0.458 123 G N 5.361 113.949 108.800 -0.353 0.000 2.683 123 G HA2 0.088 4.048 3.960 0.000 0.000 0.260 123 G HA3 0.088 4.048 3.960 0.000 0.000 0.260 123 G C 0.040 174.900 174.900 -0.066 0.000 1.238 123 G CA -0.529 44.414 45.100 -0.262 0.000 0.934 123 G HN 0.703 nan 8.290 nan 0.000 0.534 124 K N -0.018 120.371 120.400 -0.018 0.000 2.382 124 K HA 0.043 4.363 4.320 0.000 0.000 0.275 124 K C -0.274 176.334 176.600 0.014 0.000 1.009 124 K CA 0.209 56.512 56.287 0.026 0.000 0.970 124 K CB 0.182 32.703 32.500 0.036 0.000 0.934 124 K HN 0.469 nan 8.250 nan 0.000 0.479 125 D N 0.916 121.341 120.400 0.042 0.000 2.837 125 D HA -0.154 4.486 4.640 0.000 0.000 0.230 125 D C -0.559 175.747 176.300 0.010 0.000 1.152 125 D CA 0.640 54.659 54.000 0.032 0.000 0.736 125 D CB -1.120 39.693 40.800 0.022 0.000 1.084 125 D HN 0.222 nan 8.370 nan 0.000 0.429 126 V N 0.387 120.305 119.914 0.006 0.000 2.649 126 V HA 0.282 4.402 4.120 0.000 0.000 0.292 126 V C 0.887 176.977 176.094 -0.006 0.000 1.055 126 V CA -0.468 61.823 62.300 -0.016 0.000 1.023 126 V CB 2.040 33.840 31.823 -0.038 0.000 0.992 126 V HN -0.046 nan 8.190 nan 0.000 0.480 127 V N 5.745 125.650 119.914 -0.016 0.000 2.384 127 V HA 0.442 4.562 4.120 0.000 0.000 0.287 127 V C -0.185 175.894 176.094 -0.024 0.000 1.020 127 V CA -0.562 61.728 62.300 -0.016 0.000 0.850 127 V CB 1.640 33.456 31.823 -0.012 0.000 0.987 127 V HN 0.552 nan 8.190 nan 0.000 0.436 128 I N 5.783 126.336 120.570 -0.028 0.000 2.312 128 I HA 0.384 4.554 4.170 0.000 0.000 0.290 128 I C 0.172 176.267 176.117 -0.037 0.000 1.008 128 I CA -0.348 60.931 61.300 -0.035 0.000 1.226 128 I CB 1.396 39.372 38.000 -0.039 0.000 1.371 128 I HN 0.456 nan 8.210 nan 0.000 0.468 129 M N 7.709 127.288 119.600 -0.035 0.000 2.227 129 M HA 0.379 4.859 4.480 0.000 0.000 0.316 129 M C -2.166 174.110 176.300 -0.040 0.000 1.144 129 M CA -2.436 52.842 55.300 -0.036 0.000 1.121 129 M CB -0.267 32.313 32.600 -0.034 0.000 1.440 129 M HN 0.132 nan 8.290 nan 0.000 0.473 130 P HA 0.172 nan 4.420 nan 0.000 0.266 130 P C 0.718 177.999 177.300 -0.032 0.000 1.195 130 P CA 0.742 63.818 63.100 -0.040 0.000 0.768 130 P CB 0.341 32.020 31.700 -0.035 0.000 0.838 131 G N 0.901 109.682 108.800 -0.032 0.000 2.184 131 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 131 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 131 G C 0.216 175.100 174.900 -0.026 0.000 0.975 131 G CA 0.233 45.318 45.100 -0.024 0.000 0.642 131 G HN 0.718 nan 8.290 nan 0.000 0.536 132 V N -3.047 116.848 119.914 -0.032 0.000 2.834 132 V HA 0.909 5.029 4.120 0.000 0.000 0.301 132 V C 0.180 176.253 176.094 -0.034 0.000 1.066 132 V CA 0.283 62.564 62.300 -0.031 0.000 1.052 132 V CB 1.355 33.158 31.823 -0.034 0.000 1.021 132 V HN 1.373 nan 8.190 nan 0.000 0.480 133 K N 4.090 124.471 120.400 -0.032 0.000 2.371 133 K HA 0.844 5.164 4.320 0.000 0.000 0.251 133 K C -1.021 175.555 176.600 -0.041 0.000 0.934 133 K CA -0.626 55.640 56.287 -0.036 0.000 0.798 133 K CB 1.775 34.259 32.500 -0.028 0.000 1.204 133 K HN 0.875 nan 8.250 nan 0.000 0.427 134 I N 2.430 122.967 120.570 -0.054 0.000 2.439 134 I HA 0.410 4.581 4.170 0.000 0.000 0.285 134 I C 0.911 176.978 176.117 -0.084 0.000 1.021 134 I CA -1.249 60.013 61.300 -0.064 0.000 1.091 134 I CB 2.140 40.098 38.000 -0.070 0.000 1.242 134 I HN 0.849 nan 8.210 nan 0.000 0.439 135 G N 4.190 112.945 108.800 -0.075 0.000 2.636 135 G HA2 0.115 4.075 3.960 0.000 0.000 0.246 135 G HA3 0.115 4.075 3.960 0.000 0.000 0.246 135 G C -0.209 174.584 174.900 -0.177 0.000 1.216 135 G CA -0.425 44.621 45.100 -0.089 0.000 0.854 135 G HN 0.567 nan 8.290 nan 0.000 0.572 136 D N -0.231 120.035 120.400 -0.223 0.000 2.478 136 D HA 0.268 4.908 4.640 0.000 0.000 0.234 136 D C 1.484 177.400 176.300 -0.641 0.000 1.154 136 D CA 1.600 55.353 54.000 -0.411 0.000 0.874 136 D CB 0.706 41.292 40.800 -0.356 0.000 1.198 136 D HN 0.877 nan 8.370 nan 0.000 0.455 137 G N 0.409 108.820 108.800 -0.650 0.000 2.203 137 G HA2 -0.166 3.794 3.960 0.000 0.000 0.263 137 G HA3 -0.166 3.794 3.960 0.000 0.000 0.263 137 G C 0.455 175.123 174.900 -0.387 0.000 1.012 137 G CA 0.514 45.176 45.100 -0.730 0.000 0.749 137 G HN 0.818 nan 8.290 nan 0.000 0.512 138 A N -0.676 122.005 122.820 -0.233 0.000 2.304 138 A HA 0.808 5.128 4.320 0.000 0.000 0.271 138 A C 0.249 177.830 177.584 -0.006 0.000 1.091 138 A CA -0.200 51.782 52.037 -0.091 0.000 0.812 138 A CB 0.692 19.638 19.000 -0.091 0.000 1.056 138 A HN 0.795 nan 8.150 nan 0.000 0.489 139 I N 1.626 122.195 120.570 -0.002 0.000 2.447 139 I HA 0.297 4.467 4.170 0.000 0.000 0.287 139 I C -0.998 175.032 176.117 -0.146 0.000 1.023 139 I CA -0.646 60.638 61.300 -0.026 0.000 1.083 139 I CB 2.045 40.078 38.000 0.055 0.000 1.245 139 I HN 0.272 nan 8.210 nan 0.000 0.434 140 V N 5.758 125.533 119.914 -0.232 0.000 2.370 140 V HA 0.495 4.615 4.120 0.000 0.000 0.283 140 V C 0.708 176.607 176.094 -0.326 0.000 1.023 140 V CA -0.663 61.505 62.300 -0.220 0.000 0.857 140 V CB 1.413 33.141 31.823 -0.158 0.000 0.985 140 V HN 0.842 nan 8.190 nan 0.000 0.443 141 A N 4.371 127.039 122.820 -0.253 0.000 2.483 141 A HA 0.621 4.941 4.320 0.000 0.000 0.238 141 A C 0.914 178.374 177.584 -0.207 0.000 1.070 141 A CA 0.393 52.279 52.037 -0.252 0.000 0.770 141 A CB 0.164 19.069 19.000 -0.158 0.000 1.008 141 A HN 1.446 nan 8.150 nan 0.000 0.497 142 A N 2.093 124.796 122.820 -0.195 0.000 2.520 142 A HA 0.362 4.683 4.320 0.000 0.000 0.235 142 A C 0.994 178.531 177.584 -0.078 0.000 1.065 142 A CA 0.478 52.441 52.037 -0.123 0.000 0.764 142 A CB -0.341 18.608 19.000 -0.084 0.000 1.002 142 A HN 1.296 nan 8.150 nan 0.000 0.502 143 N N -0.359 118.310 118.700 -0.053 0.000 2.782 143 N HA -0.148 4.592 4.740 0.000 0.000 0.251 143 N C -0.139 175.347 175.510 -0.039 0.000 1.101 143 N CA 1.113 54.142 53.050 -0.035 0.000 0.764 143 N CB -1.429 37.042 38.487 -0.026 0.000 1.122 143 N HN 0.601 nan 8.380 nan 0.000 0.561 144 S N 0.142 115.810 115.700 -0.053 0.000 2.652 144 S HA 0.525 4.995 4.470 0.000 0.000 0.270 144 S C 0.614 175.191 174.600 -0.039 0.000 1.243 144 S CA -0.454 57.715 58.200 -0.051 0.000 0.999 144 S CB 2.615 65.775 63.200 -0.068 0.000 0.973 144 S HN 0.095 nan 8.310 nan 0.000 0.544 145 V N 2.739 122.631 119.914 -0.035 0.000 2.340 145 V HA 0.255 4.375 4.120 0.000 0.000 0.277 145 V C -0.641 175.434 176.094 -0.032 0.000 1.017 145 V CA -0.639 61.643 62.300 -0.030 0.000 0.820 145 V CB 1.290 33.098 31.823 -0.024 0.000 1.028 145 V HN 0.664 nan 8.190 nan 0.000 0.436 146 V N 6.085 125.979 119.914 -0.034 0.000 2.408 146 V HA 0.174 4.295 4.120 0.000 0.000 0.267 146 V C 1.027 177.102 176.094 -0.031 0.000 1.047 146 V CA 0.237 62.517 62.300 -0.035 0.000 0.937 146 V CB 1.278 33.078 31.823 -0.040 0.000 0.999 146 V HN 0.761 nan 8.190 nan 0.000 0.472 147 V N 1.964 121.861 119.914 -0.028 0.000 3.523 147 V HA 0.361 4.481 4.120 0.000 0.000 0.255 147 V C 0.664 176.744 176.094 -0.024 0.000 1.226 147 V CA 0.296 62.581 62.300 -0.026 0.000 1.092 147 V CB -0.391 31.418 31.823 -0.024 0.000 0.817 147 V HN 0.710 nan 8.190 nan 0.000 0.458 148 K N 0.743 121.129 120.400 -0.023 0.000 2.280 148 K HA 0.507 4.828 4.320 0.000 0.000 0.234 148 K C -1.106 175.481 176.600 -0.022 0.000 1.028 148 K CA -0.958 55.316 56.287 -0.020 0.000 0.882 148 K CB 0.927 33.417 32.500 -0.017 0.000 1.194 148 K HN 0.024 nan 8.250 nan 0.000 0.458 149 D N 0.770 121.159 120.400 -0.019 0.000 2.357 149 D HA 0.230 4.870 4.640 0.000 0.000 0.242 149 D C -0.293 175.995 176.300 -0.020 0.000 1.153 149 D CA 0.221 54.209 54.000 -0.020 0.000 0.918 149 D CB 0.570 41.361 40.800 -0.014 0.000 1.181 149 D HN 0.268 nan 8.370 nan 0.000 0.435 150 I N 0.975 121.531 120.570 -0.023 0.000 2.447 150 I HA 0.362 4.533 4.170 0.000 0.000 0.287 150 I C 0.216 176.325 176.117 -0.015 0.000 1.023 150 I CA -0.954 60.333 61.300 -0.022 0.000 1.083 150 I CB 1.804 39.784 38.000 -0.034 0.000 1.245 150 I HN 0.294 nan 8.210 nan 0.000 0.434 151 A N 7.737 130.558 122.820 0.002 0.000 2.448 151 A HA 0.448 4.768 4.320 0.000 0.000 0.239 151 A C -2.431 175.169 177.584 0.027 0.000 1.080 151 A CA -0.871 51.178 52.037 0.021 0.000 0.779 151 A CB -0.547 18.475 19.000 0.037 0.000 1.026 151 A HN 0.414 nan 8.150 nan 0.000 0.499 152 P HA 0.206 nan 4.420 nan 0.000 0.268 152 P C -0.779 176.632 177.300 0.185 0.000 1.204 152 P CA 0.679 63.815 63.100 0.060 0.000 0.768 152 P CB -0.149 31.642 31.700 0.151 0.000 0.842 153 Y N -0.696 119.649 120.300 0.076 0.000 3.389 153 Y HA -0.217 4.333 4.550 0.000 0.000 0.213 153 Y C 0.421 176.331 175.900 0.017 0.000 1.272 153 Y CA 0.188 58.339 58.100 0.084 0.000 1.444 153 Y CB -1.624 36.936 38.460 0.167 0.000 1.445 153 Y HN 0.330 nan 8.280 nan 0.000 0.583 154 M N 0.352 120.000 119.600 0.080 0.000 2.644 154 M HA 0.524 5.004 4.480 0.000 0.000 0.316 154 M C -0.091 176.208 176.300 -0.002 0.000 1.200 154 M CA -0.819 54.501 55.300 0.034 0.000 0.944 154 M CB 1.794 34.407 32.600 0.021 0.000 1.691 154 M HN 0.141 nan 8.290 nan 0.000 0.471 155 L N 1.698 122.910 121.223 -0.019 0.000 2.276 155 L HA 0.652 4.992 4.340 0.000 0.000 0.286 155 L C -0.211 176.632 176.870 -0.045 0.000 1.024 155 L CA -0.502 54.315 54.840 -0.038 0.000 0.826 155 L CB 1.204 43.239 42.059 -0.039 0.000 1.211 155 L HN 0.818 nan 8.230 nan 0.000 0.422 156 A N 2.731 125.514 122.820 -0.061 0.000 2.384 156 A HA 1.011 5.331 4.320 0.000 0.000 0.312 156 A C -0.194 177.344 177.584 -0.078 0.000 1.113 156 A CA -0.259 51.742 52.037 -0.059 0.000 0.779 156 A CB 1.939 20.908 19.000 -0.052 0.000 1.307 156 A HN 0.709 nan 8.150 nan 0.000 0.436 157 G N -1.453 107.308 108.800 -0.064 0.000 2.523 157 G HA2 0.803 4.763 3.960 0.000 0.000 0.291 157 G HA3 0.803 4.763 3.960 0.000 0.000 0.291 157 G C -0.118 174.752 174.900 -0.050 0.000 1.450 157 G CA 0.454 45.512 45.100 -0.069 0.000 0.790 157 G HN 2.611 nan 8.290 nan 0.000 0.496 158 G N -0.331 108.441 108.800 -0.048 0.000 2.592 158 G HA2 0.374 4.334 3.960 0.000 0.000 0.684 158 G HA3 0.374 4.334 3.960 0.000 0.000 0.684 158 G C -0.984 173.896 174.900 -0.033 0.000 1.291 158 G CA 0.105 45.184 45.100 -0.036 0.000 0.891 158 G HN 1.928 nan 8.290 nan 0.000 0.544 159 N N 0.886 119.570 118.700 -0.026 0.000 2.581 159 N HA 0.627 5.367 4.740 0.000 0.000 0.279 159 N C -2.269 173.229 175.510 -0.020 0.000 1.124 159 N CA -1.080 51.956 53.050 -0.023 0.000 0.833 159 N CB 1.157 39.631 38.487 -0.021 0.000 1.338 159 N HN 0.590 nan 8.380 nan 0.000 0.533 160 P HA 0.404 nan 4.420 nan 0.000 0.274 160 P C -0.664 176.621 177.300 -0.026 0.000 1.231 160 P CA -0.631 62.455 63.100 -0.023 0.000 0.790 160 P CB 0.636 32.324 31.700 -0.021 0.000 0.951 161 A N 2.375 125.178 122.820 -0.030 0.000 2.511 161 A HA 0.244 4.564 4.320 0.000 0.000 0.242 161 A C 0.023 177.589 177.584 -0.030 0.000 1.069 161 A CA 0.097 52.114 52.037 -0.034 0.000 0.763 161 A CB -0.601 18.374 19.000 -0.041 0.000 1.001 161 A HN 0.719 nan 8.150 nan 0.000 0.498 162 N N 0.469 119.151 118.700 -0.030 0.000 2.284 162 N HA 0.305 5.045 4.740 0.000 0.000 0.289 162 N C -1.400 174.094 175.510 -0.025 0.000 1.179 162 N CA -0.742 52.293 53.050 -0.024 0.000 0.774 162 N CB 1.743 40.218 38.487 -0.020 0.000 1.548 162 N HN 0.750 nan 8.380 nan 0.000 0.473 163 E N 1.223 121.411 120.200 -0.019 0.000 2.324 163 E HA 0.102 4.452 4.350 0.000 0.000 0.271 163 E C 0.358 176.947 176.600 -0.017 0.000 1.028 163 E CA 0.211 56.600 56.400 -0.018 0.000 0.890 163 E CB 1.157 30.852 29.700 -0.009 0.000 1.004 163 E HN 0.471 nan 8.360 nan 0.000 0.431 164 I N 2.291 122.848 120.570 -0.021 0.000 2.810 164 I HA 0.062 4.233 4.170 0.000 0.000 0.262 164 I C 0.848 176.956 176.117 -0.016 0.000 1.131 164 I CA 0.441 61.729 61.300 -0.020 0.000 1.453 164 I CB 0.362 38.346 38.000 -0.027 0.000 1.161 164 I HN 0.369 nan 8.210 nan 0.000 0.444 165 K N 0.642 121.031 120.400 -0.018 0.000 2.625 165 K HA 0.261 4.581 4.320 0.000 0.000 0.284 165 K C -1.484 175.103 176.600 -0.021 0.000 0.984 165 K CA -0.597 55.679 56.287 -0.018 0.000 0.865 165 K CB 1.649 34.134 32.500 -0.025 0.000 1.468 165 K HN -0.112 nan 8.250 nan 0.000 0.407 166 Q N 2.743 122.532 119.800 -0.018 0.000 2.279 166 Q HA 0.243 4.583 4.340 0.000 0.000 0.256 166 Q C 0.697 176.642 176.000 -0.091 0.000 0.937 166 Q CA -0.272 55.521 55.803 -0.017 0.000 0.933 166 Q CB 1.452 30.198 28.738 0.014 0.000 1.189 166 Q HN 0.457 nan 8.270 nan 0.000 0.417 167 R N 1.663 122.062 120.500 -0.169 0.000 2.083 167 R HA -0.091 4.249 4.340 0.000 0.000 0.237 167 R C 0.047 175.872 176.300 -0.791 0.000 1.137 167 R CA 1.406 57.189 56.100 -0.528 0.000 0.951 167 R CB 0.137 30.046 30.300 -0.651 0.000 0.851 167 R HN 0.388 nan 8.270 nan 0.000 0.434 168 F N -0.748 119.221 119.950 0.031 0.000 2.790 168 F HA 0.178 4.705 4.527 0.000 0.000 0.337 168 F C -0.217 175.573 175.800 -0.017 0.000 1.163 168 F CA -1.909 56.082 58.000 -0.015 0.000 0.997 168 F CB 0.292 39.245 39.000 -0.078 0.000 1.437 168 F HN -0.056 nan 8.300 nan 0.000 0.512 169 D N -0.402 120.118 120.400 0.199 0.000 2.358 169 D HA 0.139 4.779 4.640 0.000 0.000 0.244 169 D C 0.738 177.081 176.300 0.071 0.000 1.163 169 D CA -0.389 53.668 54.000 0.096 0.000 0.945 169 D CB 0.728 41.566 40.800 0.063 0.000 1.152 169 D HN 0.264 nan 8.370 nan 0.000 0.451 170 Q N 0.401 120.230 119.800 0.049 0.000 2.002 170 Q HA -0.175 4.166 4.340 0.000 0.000 0.204 170 Q C 1.438 177.451 176.000 0.022 0.000 0.988 170 Q CA 1.649 57.476 55.803 0.040 0.000 0.843 170 Q CB -0.504 28.255 28.738 0.035 0.000 0.908 170 Q HN 0.621 nan 8.270 nan 0.000 0.420 171 D N -0.375 120.032 120.400 0.012 0.000 2.149 171 D HA -0.130 4.510 4.640 0.000 0.000 0.194 171 D C 1.840 178.123 176.300 -0.028 0.000 1.001 171 D CA 1.620 55.617 54.000 -0.004 0.000 0.849 171 D CB -0.234 40.562 40.800 -0.006 0.000 0.939 171 D HN 0.264 nan 8.370 nan 0.000 0.449 172 T N 0.733 115.260 114.554 -0.044 0.000 2.777 172 T HA -0.037 4.313 4.350 0.000 0.000 0.266 172 T C 2.206 176.815 174.700 -0.151 0.000 1.040 172 T CA 0.446 62.477 62.100 -0.115 0.000 1.141 172 T CB -0.088 68.686 68.868 -0.156 0.000 0.868 172 T HN 0.167 nan 8.240 nan 0.000 0.444 173 I N 1.561 122.069 120.570 -0.104 0.000 2.226 173 I HA -0.185 3.985 4.170 0.000 0.000 0.245 173 I C 2.385 178.494 176.117 -0.014 0.000 1.100 173 I CA 0.905 62.128 61.300 -0.128 0.000 1.374 173 I CB -0.420 37.585 38.000 0.009 0.000 1.057 173 I HN 0.190 nan 8.210 nan 0.000 0.413 174 N N 0.883 119.589 118.700 0.009 0.000 2.104 174 N HA -0.219 4.521 4.740 0.000 0.000 0.190 174 N C 1.843 177.361 175.510 0.015 0.000 1.024 174 N CA 1.421 54.487 53.050 0.028 0.000 0.853 174 N CB -0.369 38.130 38.487 0.021 0.000 1.008 174 N HN 0.503 nan 8.380 nan 0.000 0.424 175 Q N 0.363 120.153 119.800 -0.017 0.000 2.046 175 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 175 Q C 2.349 178.331 176.000 -0.030 0.000 0.975 175 Q CA 0.704 56.492 55.803 -0.025 0.000 0.836 175 Q CB -0.174 28.538 28.738 -0.044 0.000 0.896 175 Q HN 0.334 nan 8.270 nan 0.000 0.428 176 L N 0.585 121.779 121.223 -0.047 0.000 2.043 176 L HA -0.240 4.100 4.340 0.000 0.000 0.212 176 L C 2.307 179.211 176.870 0.057 0.000 1.075 176 L CA 1.115 55.951 54.840 -0.006 0.000 0.752 176 L CB -0.395 41.638 42.059 -0.042 0.000 0.891 176 L HN 0.271 nan 8.230 nan 0.000 0.432 177 L N -0.697 120.614 121.223 0.146 0.000 2.275 177 L HA -0.193 4.147 4.340 0.000 0.000 0.215 177 L C 1.985 178.888 176.870 0.055 0.000 1.119 177 L CA 0.771 55.726 54.840 0.191 0.000 0.790 177 L CB -0.388 41.802 42.059 0.218 0.000 0.919 177 L HN 0.303 nan 8.230 nan 0.000 0.443 178 D N 0.238 120.641 120.400 0.004 0.000 2.240 178 D HA -0.081 4.559 4.640 0.000 0.000 0.206 178 D C 2.075 178.336 176.300 -0.065 0.000 0.963 178 D CA 0.698 54.690 54.000 -0.014 0.000 0.863 178 D CB 0.259 41.062 40.800 0.006 0.000 0.973 178 D HN 0.417 nan 8.370 nan 0.000 0.501 179 I N -1.671 118.827 120.570 -0.121 0.000 2.716 179 I HA 0.080 4.251 4.170 0.000 0.000 0.259 179 I C -0.080 175.762 176.117 -0.459 0.000 1.172 179 I CA 0.104 61.316 61.300 -0.147 0.000 1.478 179 I CB -0.517 37.446 38.000 -0.061 0.000 1.104 179 I HN -0.225 nan 8.210 nan 0.000 0.439 180 K N 2.800 122.731 120.400 -0.782 0.000 4.040 180 K HA -0.199 4.121 4.320 0.000 0.000 0.279 180 K C 0.592 176.097 176.600 -1.826 0.000 0.890 180 K CA 0.778 56.076 56.287 -1.649 0.000 0.782 180 K CB -1.623 30.302 32.500 -0.959 0.000 1.613 180 K HN 0.830 nan 8.250 nan 0.000 0.440 181 W N 0.702 120.941 121.300 -1.769 0.000 2.387 181 W HA -0.206 4.454 4.660 0.000 0.000 0.272 181 W C 1.052 176.899 176.519 -1.120 0.000 1.224 181 W CA 1.259 57.451 57.345 -1.923 0.000 1.210 181 W CB -1.129 27.495 29.460 -1.393 0.000 1.125 181 W HN 0.660 nan 8.180 nan 0.000 0.572 182 W N 1.828 122.355 121.300 -1.289 0.000 2.611 182 W HA 0.073 4.734 4.660 0.000 0.000 0.251 182 W C 1.149 177.509 176.519 -0.265 0.000 1.265 182 W CA 0.861 57.636 57.345 -0.950 0.000 1.295 182 W CB -1.719 27.143 29.460 -0.998 0.000 1.129 182 W HN -0.248 nan 8.180 nan 0.000 0.630 183 N N -0.612 117.938 118.700 -0.249 0.000 2.236 183 N HA -0.020 4.720 4.740 0.000 0.000 0.196 183 N C -0.119 175.503 175.510 0.187 0.000 1.114 183 N CA 0.062 53.135 53.050 0.038 0.000 0.859 183 N CB -0.269 38.225 38.487 0.011 0.000 0.982 183 N HN -0.000 nan 8.380 nan 0.000 0.493 184 W N 2.290 123.606 121.300 0.025 0.000 2.126 184 W HA 0.275 4.935 4.660 0.000 0.000 0.346 184 W C -1.834 174.738 176.519 0.089 0.000 1.279 184 W CA -2.132 55.242 57.345 0.047 0.000 1.259 184 W CB -0.991 28.501 29.460 0.053 0.000 1.133 184 W HN -0.089 nan 8.180 nan 0.000 0.592 185 P HA -0.053 nan 4.420 nan 0.000 0.268 185 P C 1.122 178.550 177.300 0.214 0.000 1.205 185 P CA -0.155 63.062 63.100 0.194 0.000 0.771 185 P CB 0.585 32.347 31.700 0.104 0.000 0.858 186 I N 2.518 123.211 120.570 0.205 0.000 2.236 186 I HA -0.286 3.884 4.170 0.000 0.000 0.249 186 I C 1.287 177.495 176.117 0.153 0.000 1.102 186 I CA 1.875 63.298 61.300 0.204 0.000 1.365 186 I CB -0.570 37.562 38.000 0.219 0.000 1.051 186 I HN 0.312 nan 8.210 nan 0.000 0.420 187 D N 0.027 120.495 120.400 0.114 0.000 2.144 187 D HA -0.113 4.527 4.640 0.000 0.000 0.200 187 D C 2.281 178.615 176.300 0.056 0.000 0.978 187 D CA 1.094 55.138 54.000 0.074 0.000 0.833 187 D CB -0.086 40.743 40.800 0.049 0.000 0.961 187 D HN 0.302 nan 8.370 nan 0.000 0.470 188 I N 0.875 121.480 120.570 0.059 0.000 2.353 188 I HA -0.139 4.031 4.170 0.000 0.000 0.248 188 I C 2.468 178.652 176.117 0.110 0.000 1.119 188 I CA 0.579 61.886 61.300 0.011 0.000 1.417 188 I CB -0.747 37.193 38.000 -0.100 0.000 1.078 188 I HN 0.027 nan 8.210 nan 0.000 0.421 189 I N 1.042 121.746 120.570 0.222 0.000 2.163 189 I HA -0.322 3.848 4.170 0.000 0.000 0.243 189 I C 2.263 178.443 176.117 0.104 0.000 1.085 189 I CA 1.243 62.690 61.300 0.244 0.000 1.347 189 I CB -0.590 37.562 38.000 0.253 0.000 1.044 189 I HN 0.287 nan 8.210 nan 0.000 0.408 190 N N 1.018 119.768 118.700 0.083 0.000 2.205 190 N HA -0.202 4.539 4.740 0.000 0.000 0.186 190 N C 1.366 176.887 175.510 0.019 0.000 1.015 190 N CA 1.358 54.435 53.050 0.045 0.000 0.862 190 N CB -0.248 38.271 38.487 0.053 0.000 0.986 190 N HN 0.529 nan 8.380 nan 0.000 0.429 191 E N 0.017 120.228 120.200 0.018 0.000 2.494 191 E HA 0.088 4.438 4.350 0.000 0.000 0.193 191 E C 0.325 176.919 176.600 -0.011 0.000 1.074 191 E CA 0.074 56.471 56.400 -0.005 0.000 0.867 191 E CB 0.180 29.868 29.700 -0.020 0.000 0.924 191 E HN 0.343 nan 8.360 nan 0.000 0.502 192 N N -0.279 118.422 118.700 0.002 0.000 2.082 192 N HA 0.129 4.869 4.740 0.000 0.000 0.228 192 N C 1.411 176.868 175.510 -0.088 0.000 1.341 192 N CA -0.008 53.036 53.050 -0.009 0.000 0.873 192 N CB 0.683 39.226 38.487 0.095 0.000 1.137 192 N HN 0.094 nan 8.380 nan 0.000 0.505 193 I N 1.737 122.247 120.570 -0.100 0.000 2.181 193 I HA -0.339 3.831 4.170 0.000 0.000 0.247 193 I C 1.588 177.595 176.117 -0.182 0.000 1.081 193 I CA 1.562 62.758 61.300 -0.174 0.000 1.340 193 I CB -0.130 37.807 38.000 -0.105 0.000 1.036 193 I HN 0.034 nan 8.210 nan 0.000 0.417 194 D N 1.197 121.525 120.400 -0.119 0.000 2.097 194 D HA -0.173 4.467 4.640 0.000 0.000 0.195 194 D C 2.422 178.645 176.300 -0.128 0.000 0.989 194 D CA 2.027 55.963 54.000 -0.106 0.000 0.827 194 D CB -0.264 40.493 40.800 -0.071 0.000 0.966 194 D HN 0.391 nan 8.370 nan 0.000 0.456 195 K N 0.946 121.272 120.400 -0.123 0.000 2.209 195 K HA -0.067 4.253 4.320 0.000 0.000 0.204 195 K C 2.139 178.616 176.600 -0.205 0.000 1.048 195 K CA 0.799 57.009 56.287 -0.127 0.000 0.940 195 K CB -0.970 31.481 32.500 -0.081 0.000 0.729 195 K HN 0.252 nan 8.250 nan 0.000 0.451 196 I N 0.016 120.400 120.570 -0.311 0.000 2.500 196 I HA -0.082 4.088 4.170 0.000 0.000 0.252 196 I C 2.248 178.138 176.117 -0.379 0.000 1.142 196 I CA 0.677 61.660 61.300 -0.528 0.000 1.451 196 I CB 0.024 37.463 38.000 -0.935 0.000 1.093 196 I HN 0.169 nan 8.210 nan 0.000 0.430 197 L N 0.793 121.860 121.223 -0.261 0.000 2.179 197 L HA -0.131 4.209 4.340 0.000 0.000 0.208 197 L C 1.629 178.437 176.870 -0.103 0.000 1.096 197 L CA 0.932 55.677 54.840 -0.159 0.000 0.779 197 L CB -0.473 41.512 42.059 -0.123 0.000 0.922 197 L HN 0.388 nan 8.230 nan 0.000 0.443 198 D N -2.906 117.425 120.400 -0.115 0.000 2.369 198 D HA -0.049 4.591 4.640 0.000 0.000 0.211 198 D C 0.633 176.861 176.300 -0.121 0.000 1.077 198 D CA -0.158 53.790 54.000 -0.087 0.000 0.842 198 D CB -0.156 40.602 40.800 -0.071 0.000 0.947 198 D HN 0.035 nan 8.370 nan 0.000 0.509 199 N N -0.624 117.975 118.700 -0.170 0.000 2.828 199 N HA -0.223 4.517 4.740 0.000 0.000 0.248 199 N C 0.635 176.029 175.510 -0.193 0.000 1.044 199 N CA 1.121 54.031 53.050 -0.234 0.000 0.851 199 N CB -1.741 36.533 38.487 -0.356 0.000 1.136 199 N HN 0.343 nan 8.380 nan 0.000 0.572 200 S N -1.392 114.223 115.700 -0.142 0.000 2.603 200 S HA 0.094 4.564 4.470 0.000 0.000 0.220 200 S C 1.656 176.204 174.600 -0.086 0.000 0.967 200 S CA 0.331 58.468 58.200 -0.105 0.000 0.920 200 S CB 0.069 63.221 63.200 -0.080 0.000 0.773 200 S HN 0.323 nan 8.310 nan 0.000 0.529 201 I N 2.873 123.381 120.570 -0.103 0.000 2.756 201 I HA 0.003 4.173 4.170 0.000 0.000 0.262 201 I C 1.810 177.915 176.117 -0.021 0.000 1.225 201 I CA 0.455 61.725 61.300 -0.049 0.000 1.472 201 I CB -0.380 37.565 38.000 -0.092 0.000 1.094 201 I HN 0.611 nan 8.210 nan 0.000 0.454 202 I N -2.460 118.070 120.570 -0.066 0.000 3.111 202 I HA 0.028 4.198 4.170 0.000 0.000 0.272 202 I C 2.463 178.558 176.117 -0.038 0.000 1.268 202 I CA 0.828 62.095 61.300 -0.056 0.000 1.467 202 I CB -0.880 37.061 38.000 -0.099 0.000 1.087 202 I HN 0.076 nan 8.210 nan 0.000 0.467 203 R N 1.949 122.425 120.500 -0.040 0.000 2.043 203 R HA 0.093 4.433 4.340 0.000 0.000 0.221 203 R C 1.489 177.779 176.300 -0.018 0.000 1.196 203 R CA 1.090 57.171 56.100 -0.032 0.000 0.949 203 R CB -1.228 29.050 30.300 -0.038 0.000 0.838 203 R HN 0.681 nan 8.270 nan 0.000 0.446 204 E N 0.000 120.191 120.200 -0.016 0.000 2.725 204 E HA 0.000 4.350 4.350 0.000 0.000 0.291 204 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 204 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440