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 3dq8_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.280 176.300 -0.034 0.000 2.045 -2 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 -2 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 -1 P HA -0.136 nan 4.420 nan 0.000 0.217 -1 P C 1.588 178.868 177.300 -0.033 0.000 1.148 -1 P CA 0.921 64.004 63.100 -0.028 0.000 0.828 -1 P CB 0.198 31.883 31.700 -0.025 0.000 0.783 0 M N -0.329 119.248 119.600 -0.038 0.000 2.059 0 M HA -0.118 4.361 4.480 -0.001 0.000 0.259 0 M C 1.864 178.134 176.300 -0.051 0.000 1.072 0 M CA 1.862 57.135 55.300 -0.045 0.000 1.117 0 M CB -1.276 31.294 32.600 -0.050 0.000 1.320 0 M HN -0.291 nan 8.290 nan 0.000 0.408 1 V N -0.308 119.572 119.914 -0.058 0.000 2.380 1 V HA -0.304 3.815 4.120 -0.001 0.000 0.251 1 V C 2.569 178.640 176.094 -0.038 0.000 1.063 1 V CA 2.140 64.404 62.300 -0.061 0.000 1.055 1 V CB -1.490 30.292 31.823 -0.068 0.000 0.657 1 V HN 0.694 nan 8.190 nan 0.000 0.455 2 S N -1.022 114.659 115.700 -0.032 0.000 2.370 2 S HA -0.271 4.198 4.470 -0.001 0.000 0.226 2 S C 2.059 176.645 174.600 -0.023 0.000 1.033 2 S CA 2.223 60.408 58.200 -0.024 0.000 1.011 2 S CB -0.198 62.986 63.200 -0.026 0.000 0.852 2 S HN 0.669 nan 8.310 nan 0.000 0.457 3 K N -0.037 120.346 120.400 -0.028 0.000 1.965 3 K HA -0.036 4.283 4.320 -0.001 0.000 0.214 3 K C 2.230 178.818 176.600 -0.021 0.000 1.042 3 K CA 1.460 57.727 56.287 -0.035 0.000 0.950 3 K CB -1.007 31.470 32.500 -0.037 0.000 0.733 3 K HN 0.376 nan 8.250 nan 0.000 0.441 4 G N 1.185 109.990 108.800 0.008 0.000 2.432 4 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.219 4 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.219 4 G C 1.430 176.453 174.900 0.205 0.000 1.135 4 G CA 0.635 45.788 45.100 0.087 0.000 0.767 4 G HN 0.505 nan 8.290 nan 0.000 0.550 5 E N 0.695 120.963 120.200 0.114 0.000 2.038 5 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 5 E C 2.252 178.928 176.600 0.126 0.000 1.000 5 E CA 1.213 57.691 56.400 0.131 0.000 0.803 5 E CB -0.267 29.453 29.700 0.033 0.000 0.750 5 E HN 0.563 nan 8.360 nan 0.000 0.448 6 E N 0.175 120.395 120.200 0.033 0.000 2.219 6 E HA -0.182 4.167 4.350 -0.001 0.000 0.198 6 E C 2.227 178.783 176.600 -0.073 0.000 0.998 6 E CA 0.658 57.049 56.400 -0.015 0.000 0.818 6 E CB -0.075 29.596 29.700 -0.047 0.000 0.741 6 E HN 0.311 nan 8.360 nan 0.000 0.477 7 L N -0.755 120.379 121.223 -0.149 0.000 2.265 7 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 7 L C 1.215 177.778 176.870 -0.512 0.000 1.117 7 L CA 0.802 55.365 54.840 -0.462 0.000 0.782 7 L CB -0.039 41.570 42.059 -0.749 0.000 0.914 7 L HN 0.147 nan 8.230 nan 0.000 0.441 8 F N -1.576 118.402 119.950 0.048 0.000 2.654 8 F HA 0.042 4.569 4.527 0.000 0.000 0.303 8 F C 2.189 178.058 175.800 0.115 0.000 1.099 8 F CA 0.182 58.250 58.000 0.112 0.000 1.270 8 F CB -0.058 38.969 39.000 0.045 0.000 1.024 8 F HN -0.005 nan 8.300 nan 0.000 0.548 9 T N -2.869 111.789 114.554 0.173 0.000 3.023 9 T HA 0.255 4.604 4.350 -0.001 0.000 0.266 9 T C 1.260 176.044 174.700 0.141 0.000 1.093 9 T CA 0.720 62.899 62.100 0.132 0.000 1.129 9 T CB -0.170 68.740 68.868 0.071 0.000 0.899 9 T HN 0.172 nan 8.240 nan 0.000 0.491 10 G N 0.652 109.541 108.800 0.147 0.000 3.119 10 G HA2 0.570 4.529 3.960 -0.001 0.000 0.206 10 G HA3 0.570 4.529 3.960 -0.001 0.000 0.206 10 G C -1.073 173.943 174.900 0.193 0.000 1.313 10 G CA -0.719 44.471 45.100 0.149 0.000 1.010 10 G HN 0.238 nan 8.290 nan 0.000 0.578 11 V N 0.234 120.237 119.914 0.148 0.000 2.498 11 V HA 0.411 4.530 4.120 -0.001 0.000 0.279 11 V C -0.193 175.979 176.094 0.130 0.000 1.048 11 V CA -0.367 62.012 62.300 0.132 0.000 0.967 11 V CB 1.101 32.966 31.823 0.070 0.000 0.988 11 V HN 0.350 nan 8.190 nan 0.000 0.473 12 V N 7.688 127.704 119.914 0.170 0.000 2.444 12 V HA 0.382 4.501 4.120 -0.001 0.000 0.294 12 V C -2.200 173.952 176.094 0.097 0.000 1.022 12 V CA -1.931 60.499 62.300 0.218 0.000 0.850 12 V CB 1.989 34.098 31.823 0.476 0.000 0.992 12 V HN 0.742 nan 8.190 nan 0.000 0.426 13 P HA 0.298 nan 4.420 nan 0.000 0.269 13 P C -0.756 176.543 177.300 -0.003 0.000 1.209 13 P CA 0.222 63.323 63.100 0.002 0.000 0.776 13 P CB 0.927 32.633 31.700 0.012 0.000 0.876 14 I N 1.696 122.226 120.570 -0.067 0.000 2.689 14 I HA 0.435 4.604 4.170 -0.001 0.000 0.299 14 I C -0.452 175.625 176.117 -0.066 0.000 1.059 14 I CA -1.076 60.188 61.300 -0.059 0.000 1.055 14 I CB 2.139 40.070 38.000 -0.116 0.000 1.243 14 I HN 0.138 nan 8.210 nan 0.000 0.425 15 L N 6.059 127.262 121.223 -0.033 0.000 2.386 15 L HA 0.724 5.063 4.340 -0.001 0.000 0.271 15 L C -1.122 175.759 176.870 0.019 0.000 0.993 15 L CA -0.469 54.356 54.840 -0.026 0.000 0.819 15 L CB 2.008 44.061 42.059 -0.010 0.000 1.294 15 L HN 0.311 nan 8.230 nan 0.000 0.414 16 V N 3.566 123.501 119.914 0.035 0.000 2.735 16 V HA 0.706 4.826 4.120 -0.001 0.000 0.310 16 V C -0.981 175.197 176.094 0.141 0.000 1.061 16 V CA -0.683 61.702 62.300 0.140 0.000 0.913 16 V CB 2.064 34.060 31.823 0.289 0.000 1.005 16 V HN 0.697 nan 8.190 nan 0.000 0.428 17 E N 3.837 124.138 120.200 0.169 0.000 2.278 17 E HA 0.567 4.916 4.350 -0.001 0.000 0.272 17 E C -1.447 175.258 176.600 0.176 0.000 0.890 17 E CA -0.488 56.000 56.400 0.148 0.000 0.770 17 E CB 3.208 32.961 29.700 0.089 0.000 1.212 17 E HN 0.599 nan 8.360 nan 0.000 0.415 18 L N 2.084 123.424 121.223 0.194 0.000 2.410 18 L HA 0.496 4.835 4.340 -0.001 0.000 0.270 18 L C -1.299 175.577 176.870 0.010 0.000 0.983 18 L CA -0.551 54.380 54.840 0.153 0.000 0.822 18 L CB 1.660 43.919 42.059 0.333 0.000 1.285 18 L HN 0.233 nan 8.230 nan 0.000 0.409 19 D N 3.855 124.202 120.400 -0.088 0.000 2.349 19 D HA 0.539 5.178 4.640 -0.001 0.000 0.232 19 D C -0.312 175.747 176.300 -0.402 0.000 1.071 19 D CA 0.019 53.899 54.000 -0.199 0.000 0.832 19 D CB 2.092 42.820 40.800 -0.120 0.000 1.086 19 D HN 0.711 nan 8.370 nan 0.000 0.504 20 G N 1.141 109.451 108.800 -0.817 0.000 2.461 20 G HA2 0.438 4.397 3.960 -0.001 0.000 0.323 20 G HA3 0.438 4.397 3.960 -0.001 0.000 0.323 20 G C -1.100 173.246 174.900 -0.924 0.000 1.229 20 G CA -0.490 43.805 45.100 -1.341 0.000 0.941 20 G HN 0.266 nan 8.290 nan 0.000 0.477 21 D N 1.705 121.855 120.400 -0.416 0.000 2.476 21 D HA 0.346 4.985 4.640 -0.001 0.000 0.251 21 D C -1.059 175.271 176.300 0.049 0.000 1.291 21 D CA -0.320 53.623 54.000 -0.095 0.000 0.939 21 D CB 1.777 42.532 40.800 -0.074 0.000 1.221 21 D HN 0.156 nan 8.370 nan 0.000 0.567 22 V N 4.367 124.399 119.914 0.197 0.000 2.378 22 V HA 0.315 4.435 4.120 -0.001 0.000 0.288 22 V C 0.254 176.500 176.094 0.253 0.000 1.016 22 V CA -0.901 61.511 62.300 0.188 0.000 0.840 22 V CB 1.033 32.874 31.823 0.030 0.000 0.994 22 V HN 0.631 nan 8.190 nan 0.000 0.431 23 N N 4.123 122.980 118.700 0.262 0.000 2.714 23 N HA -0.218 4.522 4.740 -0.001 0.000 0.252 23 N C 1.270 176.828 175.510 0.080 0.000 1.014 23 N CA 1.629 54.810 53.050 0.220 0.000 0.735 23 N CB -1.038 37.635 38.487 0.311 0.000 0.924 23 N HN 1.464 nan 8.380 nan 0.000 0.540 24 G N -1.364 107.460 108.800 0.040 0.000 2.196 24 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.268 24 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.268 24 G C -0.189 174.641 174.900 -0.117 0.000 0.975 24 G CA 0.581 45.649 45.100 -0.053 0.000 0.648 24 G HN 0.747 nan 8.290 nan 0.000 0.538 25 H N 1.417 120.522 119.070 0.058 0.000 3.004 25 H HA 0.269 4.824 4.556 -0.001 0.000 0.267 25 H C 0.702 176.130 175.328 0.167 0.000 1.165 25 H CA 0.138 56.233 56.048 0.078 0.000 1.450 25 H CB 0.448 30.231 29.762 0.035 0.000 1.488 25 H HN 0.372 nan 8.280 nan 0.000 0.478 26 K N 3.502 124.027 120.400 0.208 0.000 2.185 26 K HA 0.362 4.682 4.320 -0.001 0.000 0.271 26 K C -0.359 176.437 176.600 0.326 0.000 1.013 26 K CA -0.192 56.193 56.287 0.164 0.000 0.943 26 K CB 0.888 33.415 32.500 0.045 0.000 0.998 26 K HN 0.386 nan 8.250 nan 0.000 0.468 27 F N -2.724 117.216 119.950 -0.017 0.000 2.741 27 F HA 0.488 5.014 4.527 -0.002 0.000 0.311 27 F C -1.220 174.582 175.800 0.002 0.000 1.149 27 F CA -1.093 56.898 58.000 -0.015 0.000 0.930 27 F CB 1.171 40.139 39.000 -0.054 0.000 1.312 27 F HN 0.245 nan 8.300 nan 0.000 0.450 28 S N 0.801 116.596 115.700 0.158 0.000 2.536 28 S HA 0.853 5.322 4.470 -0.001 0.000 0.287 28 S C -1.404 173.339 174.600 0.238 0.000 1.101 28 S CA -0.768 57.489 58.200 0.095 0.000 0.950 28 S CB 2.140 65.379 63.200 0.065 0.000 1.056 28 S HN 0.648 nan 8.310 nan 0.000 0.481 29 V N 2.042 122.113 119.914 0.262 0.000 2.656 29 V HA 0.600 4.720 4.120 -0.001 0.000 0.307 29 V C -0.407 175.831 176.094 0.241 0.000 1.051 29 V CA -0.675 61.825 62.300 0.332 0.000 0.893 29 V CB 2.158 34.279 31.823 0.497 0.000 0.999 29 V HN 0.867 nan 8.190 nan 0.000 0.426 30 S N 2.084 117.901 115.700 0.196 0.000 2.475 30 S HA 0.853 5.322 4.470 -0.001 0.000 0.298 30 S C 0.216 174.855 174.600 0.066 0.000 1.119 30 S CA -0.454 57.818 58.200 0.119 0.000 1.085 30 S CB 1.817 65.057 63.200 0.067 0.000 1.028 30 S HN 1.145 nan 8.310 nan 0.000 0.489 31 G N 1.254 110.044 108.800 -0.017 0.000 2.563 31 G HA2 0.699 4.659 3.960 -0.001 0.000 0.302 31 G HA3 0.699 4.659 3.960 -0.001 0.000 0.302 31 G C -1.539 173.191 174.900 -0.282 0.000 1.301 31 G CA -0.710 44.199 45.100 -0.318 0.000 0.965 31 G HN 0.597 nan 8.290 nan 0.000 0.480 32 E N -0.557 119.418 120.200 -0.374 0.000 2.356 32 E HA 0.691 5.040 4.350 -0.001 0.000 0.275 32 E C -0.129 176.293 176.600 -0.297 0.000 0.904 32 E CA -0.813 55.433 56.400 -0.256 0.000 0.757 32 E CB 2.741 32.337 29.700 -0.175 0.000 1.232 32 E HN 0.946 nan 8.360 nan 0.000 0.442 33 G N 1.331 109.995 108.800 -0.226 0.000 2.356 33 G HA2 0.348 4.308 3.960 -0.001 0.000 0.281 33 G HA3 0.348 4.308 3.960 -0.001 0.000 0.281 33 G C -1.727 173.056 174.900 -0.195 0.000 1.246 33 G CA -0.624 44.340 45.100 -0.226 0.000 0.889 33 G HN 0.588 nan 8.290 nan 0.000 0.486 34 E N -1.178 118.884 120.200 -0.230 0.000 2.372 34 E HA 0.597 4.946 4.350 -0.001 0.000 0.279 34 E C -0.590 175.781 176.600 -0.380 0.000 0.946 34 E CA -0.864 55.394 56.400 -0.237 0.000 0.769 34 E CB 1.814 31.432 29.700 -0.137 0.000 1.230 34 E HN 1.182 nan 8.360 nan 0.000 0.442 35 G N 0.969 109.427 108.800 -0.570 0.000 2.452 35 G HA2 0.444 4.403 3.960 -0.001 0.000 0.324 35 G HA3 0.444 4.403 3.960 -0.001 0.000 0.324 35 G C -1.340 173.478 174.900 -0.137 0.000 1.214 35 G CA -0.473 44.122 45.100 -0.842 0.000 0.947 35 G HN 0.457 nan 8.290 nan 0.000 0.478 36 D N 1.604 122.045 120.400 0.070 0.000 2.404 36 D HA 0.432 5.071 4.640 -0.001 0.000 0.267 36 D C 1.204 177.721 176.300 0.362 0.000 1.194 36 D CA -0.247 53.923 54.000 0.282 0.000 0.910 36 D CB 1.234 42.190 40.800 0.260 0.000 1.090 36 D HN 0.337 nan 8.370 nan 0.000 0.511 37 A N 2.067 125.177 122.820 0.483 0.000 2.070 37 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 37 A C 1.999 179.665 177.584 0.136 0.000 1.159 37 A CA 1.439 53.674 52.037 0.330 0.000 0.656 37 A CB -0.354 18.806 19.000 0.268 0.000 0.800 37 A HN 0.518 nan 8.150 nan 0.000 0.453 38 T N -0.956 113.630 114.554 0.052 0.000 2.778 38 T HA -0.208 4.142 4.350 -0.001 0.000 0.269 38 T C 1.092 175.477 174.700 -0.525 0.000 1.050 38 T CA 2.045 63.973 62.100 -0.288 0.000 1.137 38 T CB -0.449 68.122 68.868 -0.495 0.000 0.860 38 T HN 0.734 nan 8.240 nan 0.000 0.468 39 Y N -0.345 120.032 120.300 0.129 0.000 2.481 39 Y HA 0.471 5.019 4.550 -0.003 0.000 0.247 39 Y C 1.706 177.712 175.900 0.176 0.000 1.151 39 Y CA -0.483 57.700 58.100 0.140 0.000 1.238 39 Y CB 0.087 38.640 38.460 0.155 0.000 1.179 39 Y HN 0.216 nan 8.280 nan 0.000 0.524 40 G N 1.582 110.508 108.800 0.210 0.000 2.221 40 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.265 40 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.265 40 G C -0.015 174.947 174.900 0.104 0.000 1.041 40 G CA 0.483 45.667 45.100 0.141 0.000 0.807 40 G HN 0.399 nan 8.290 nan 0.000 0.502 41 K N -0.387 120.065 120.400 0.086 0.000 2.292 41 K HA 0.789 5.108 4.320 -0.001 0.000 0.257 41 K C -0.455 176.002 176.600 -0.239 0.000 0.940 41 K CA -1.067 55.108 56.287 -0.186 0.000 0.811 41 K CB 0.989 33.465 32.500 -0.040 0.000 1.120 41 K HN 0.106 nan 8.250 nan 0.000 0.428 42 L N 2.399 123.401 121.223 -0.369 0.000 2.401 42 L HA 0.534 4.873 4.340 -0.001 0.000 0.266 42 L C -0.804 175.887 176.870 -0.297 0.000 0.991 42 L CA -0.536 54.112 54.840 -0.320 0.000 0.818 42 L CB 2.505 44.424 42.059 -0.233 0.000 1.321 42 L HN 0.665 nan 8.230 nan 0.000 0.413 43 T N 3.508 117.910 114.554 -0.254 0.000 2.937 43 T HA 0.809 5.158 4.350 -0.001 0.000 0.297 43 T C -0.855 173.710 174.700 -0.225 0.000 0.991 43 T CA -0.366 61.612 62.100 -0.204 0.000 0.990 43 T CB 0.791 69.555 68.868 -0.174 0.000 0.991 43 T HN 0.334 nan 8.240 nan 0.000 0.440 44 L N 2.459 123.540 121.223 -0.237 0.000 2.434 44 L HA 0.666 5.005 4.340 -0.001 0.000 0.260 44 L C -0.608 175.983 176.870 -0.465 0.000 0.983 44 L CA -1.095 53.497 54.840 -0.413 0.000 0.820 44 L CB 2.798 44.528 42.059 -0.549 0.000 1.361 44 L HN 0.389 nan 8.230 nan 0.000 0.410 45 K N 1.724 121.779 120.400 -0.576 0.000 2.345 45 K HA 0.665 4.984 4.320 -0.001 0.000 0.255 45 K C -1.797 174.410 176.600 -0.656 0.000 0.934 45 K CA -0.411 55.600 56.287 -0.459 0.000 0.801 45 K CB 1.423 33.784 32.500 -0.232 0.000 1.137 45 K HN 0.331 nan 8.250 nan 0.000 0.424 46 F N 4.093 123.898 119.950 -0.242 0.000 2.450 46 F HA 0.527 5.052 4.527 -0.002 0.000 0.332 46 F C -0.068 175.637 175.800 -0.159 0.000 1.093 46 F CA -0.899 56.940 58.000 -0.268 0.000 1.003 46 F CB 1.394 40.122 39.000 -0.453 0.000 1.151 46 F HN 0.250 nan 8.300 nan 0.000 0.474 47 I N 2.207 122.900 120.570 0.206 0.000 2.447 47 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 47 I C -0.858 175.511 176.117 0.420 0.000 1.023 47 I CA -0.541 60.919 61.300 0.267 0.000 1.083 47 I CB 1.757 39.828 38.000 0.119 0.000 1.245 47 I HN 0.595 nan 8.210 nan 0.000 0.434 48 C N 5.081 124.722 119.300 0.568 0.000 2.624 48 C HA 0.218 4.677 4.460 -0.001 0.000 0.397 48 C C 1.792 176.932 174.990 0.249 0.000 1.331 48 C CA 0.158 59.410 59.018 0.391 0.000 1.716 48 C CB -0.767 27.157 27.740 0.307 0.000 2.452 48 C HN 0.952 nan 8.230 nan 0.000 0.586 49 T N 0.404 115.076 114.554 0.197 0.000 3.086 49 T HA 0.032 4.382 4.350 -0.001 0.000 0.250 49 T C 1.006 175.773 174.700 0.111 0.000 1.074 49 T CA 0.738 62.918 62.100 0.133 0.000 0.988 49 T CB -0.280 68.654 68.868 0.110 0.000 0.988 49 T HN 0.827 nan 8.240 nan 0.000 0.530 50 T N -2.297 112.335 114.554 0.129 0.000 3.129 50 T HA 0.634 4.983 4.350 -0.001 0.000 0.267 50 T C 1.336 176.093 174.700 0.095 0.000 1.018 50 T CA 0.166 62.331 62.100 0.108 0.000 0.903 50 T CB 0.233 69.178 68.868 0.127 0.000 1.067 50 T HN 0.803 nan 8.240 nan 0.000 0.549 51 G N 1.929 110.788 108.800 0.098 0.000 2.826 51 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.233 51 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.233 51 G C -0.709 174.236 174.900 0.076 0.000 1.296 51 G CA -0.434 44.713 45.100 0.078 0.000 1.001 51 G HN 0.624 nan 8.290 nan 0.000 0.576 52 K N 0.406 120.824 120.400 0.030 0.000 2.205 52 K HA 0.592 4.911 4.320 -0.001 0.000 0.279 52 K C -0.217 176.325 176.600 -0.096 0.000 1.027 52 K CA -0.705 55.573 56.287 -0.015 0.000 0.932 52 K CB 1.018 33.487 32.500 -0.053 0.000 1.032 52 K HN 0.486 nan 8.250 nan 0.000 0.466 53 L N 7.637 128.750 121.223 -0.183 0.000 2.361 53 L HA 0.205 4.544 4.340 -0.001 0.000 0.278 53 L C -1.811 174.806 176.870 -0.422 0.000 1.113 53 L CA -1.377 53.166 54.840 -0.495 0.000 0.849 53 L CB 0.991 42.514 42.059 -0.892 0.000 1.155 53 L HN 0.628 nan 8.230 nan 0.000 0.452 54 P HA -0.000 nan 4.420 nan 0.000 0.245 54 P C -0.216 176.749 177.300 -0.558 0.000 1.212 54 P CA 0.451 63.315 63.100 -0.394 0.000 0.774 54 P CB 0.025 31.477 31.700 -0.412 0.000 0.999 55 V N -4.764 114.688 119.914 -0.770 0.000 3.046 55 V HA 0.725 4.845 4.120 -0.001 0.000 0.316 55 V C -3.095 172.553 176.094 -0.743 0.000 1.104 55 V CA -3.361 58.440 62.300 -0.832 0.000 1.006 55 V CB 1.326 32.737 31.823 -0.686 0.000 1.058 55 V HN -0.338 nan 8.190 nan 0.000 0.440 56 P HA 0.189 nan 4.420 nan 0.000 0.271 56 P C -0.060 177.160 177.300 -0.132 0.000 1.220 56 P CA 0.227 63.169 63.100 -0.264 0.000 0.768 56 P CB 0.319 31.896 31.700 -0.205 0.000 0.848 57 W N 4.832 126.170 121.300 0.063 0.000 2.290 57 W HA -0.203 4.455 4.660 -0.002 0.000 0.318 57 W C -0.650 175.943 176.519 0.123 0.000 1.248 57 W CA 1.653 59.087 57.345 0.148 0.000 1.263 57 W CB -2.557 27.083 29.460 0.301 0.000 1.147 57 W HN 0.540 nan 8.180 nan 0.000 0.494 58 P HA -0.190 nan 4.420 nan 0.000 0.219 58 P C 1.609 179.062 177.300 0.256 0.000 1.146 58 P CA 2.849 66.139 63.100 0.316 0.000 0.808 58 P CB -0.557 31.267 31.700 0.207 0.000 0.779 59 T N -3.521 111.046 114.554 0.023 0.000 3.007 59 T HA -0.051 4.299 4.350 -0.001 0.000 0.270 59 T C 1.522 176.408 174.700 0.311 0.000 1.107 59 T CA 0.873 63.044 62.100 0.119 0.000 1.118 59 T CB -1.030 67.830 68.868 -0.013 0.000 0.889 59 T HN 0.084 nan 8.240 nan 0.000 0.506 60 L N 0.292 121.588 121.223 0.123 0.000 2.567 60 L HA 0.237 4.576 4.340 -0.001 0.000 0.225 60 L C 2.462 179.195 176.870 -0.228 0.000 1.119 60 L CA -0.119 54.599 54.840 -0.203 0.000 0.871 60 L CB -0.085 41.673 42.059 -0.501 0.000 1.036 60 L HN 0.142 nan 8.230 nan 0.000 0.459 61 V N 0.339 120.316 119.914 0.106 0.000 2.307 61 V HA -0.273 3.846 4.120 -0.001 0.000 0.245 61 V C 2.761 178.890 176.094 0.058 0.000 1.045 61 V CA 2.575 64.922 62.300 0.078 0.000 1.024 61 V CB -0.656 31.096 31.823 -0.119 0.000 0.651 61 V HN 0.662 nan 8.190 nan 0.000 0.449 62 T N -2.687 111.955 114.554 0.146 0.000 2.720 62 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 62 T C 1.808 176.590 174.700 0.137 0.000 1.037 62 T CA 2.159 64.352 62.100 0.155 0.000 1.144 62 T CB -0.843 68.249 68.868 0.373 0.000 0.864 62 T HN 0.451 nan 8.240 nan 0.000 0.444 63 T N 1.646 116.237 114.554 0.061 0.000 2.674 63 T HA 0.126 4.475 4.350 -0.001 0.000 0.265 63 T C 0.665 175.383 174.700 0.030 0.000 1.039 63 T CA 0.662 62.749 62.100 -0.021 0.000 1.150 63 T CB -0.568 68.174 68.868 -0.210 0.000 0.864 63 T HN 0.288 nan 8.240 nan 0.000 0.427 69 M N -0.844 118.767 119.600 0.018 0.000 2.460 69 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 69 M C 2.244 178.303 176.300 -0.402 0.000 1.071 69 M CA 1.456 56.520 55.300 -0.393 0.000 1.096 69 M CB -0.453 31.437 32.600 -1.183 0.000 1.408 69 M HN 0.788 nan 8.290 nan 0.000 0.463 70 C N -0.895 118.307 119.300 -0.164 0.000 2.422 70 C HA -0.088 4.372 4.460 -0.001 0.000 0.286 70 C C 1.888 176.415 174.990 -0.772 0.000 1.412 70 C CA -0.053 58.718 59.018 -0.411 0.000 1.786 70 C CB -2.003 25.389 27.740 -0.581 0.000 1.835 70 C HN 0.384 nan 8.230 nan 0.000 0.533 71 F N 1.970 121.820 119.950 -0.166 0.000 2.732 71 F HA 0.458 4.984 4.527 -0.003 0.000 0.303 71 F C 1.739 177.493 175.800 -0.078 0.000 1.110 71 F CA -0.052 57.894 58.000 -0.090 0.000 1.355 71 F CB -0.771 38.230 39.000 0.002 0.000 1.081 71 F HN 0.194 nan 8.300 nan 0.000 0.565 72 A N 1.143 123.970 122.820 0.013 0.000 2.498 72 A HA 0.149 4.468 4.320 -0.001 0.000 0.239 72 A C 0.804 178.419 177.584 0.053 0.000 1.068 72 A CA -0.390 51.632 52.037 -0.024 0.000 0.766 72 A CB 0.058 19.031 19.000 -0.046 0.000 1.003 72 A HN 0.392 nan 8.150 nan 0.000 0.497 73 R N 2.277 122.763 120.500 -0.024 0.000 2.220 73 R HA 0.256 4.596 4.340 -0.001 0.000 0.340 73 R C -1.585 174.665 176.300 -0.082 0.000 1.076 73 R CA -0.113 55.984 56.100 -0.004 0.000 0.920 73 R CB -0.045 30.248 30.300 -0.012 0.000 1.062 73 R HN 0.665 nan 8.270 nan 0.000 0.469 74 Y N 6.380 126.632 120.300 -0.080 0.000 2.404 74 Y HA 0.229 4.781 4.550 0.004 0.000 0.344 74 Y C -1.643 174.181 175.900 -0.127 0.000 0.995 74 Y CA -2.120 55.913 58.100 -0.112 0.000 1.201 74 Y CB 0.821 39.216 38.460 -0.109 0.000 1.151 74 Y HN 0.591 nan 8.280 nan 0.000 0.517 75 P HA -0.166 nan 4.420 nan 0.000 0.267 75 P C 0.949 178.213 177.300 -0.059 0.000 1.195 75 P CA 0.267 63.328 63.100 -0.065 0.000 0.773 75 P CB 0.809 32.463 31.700 -0.076 0.000 0.837 76 D N 1.808 122.222 120.400 0.023 0.000 2.133 76 D HA -0.265 4.374 4.640 -0.001 0.000 0.192 76 D C 1.377 177.690 176.300 0.020 0.000 1.001 76 D CA 1.514 55.529 54.000 0.025 0.000 0.844 76 D CB -0.152 40.677 40.800 0.048 0.000 0.944 76 D HN 0.613 nan 8.370 nan 0.000 0.447 77 H N -0.333 118.739 119.070 0.005 0.000 2.518 77 H HA -0.050 4.504 4.556 -0.003 0.000 0.289 77 H C 1.561 176.901 175.328 0.020 0.000 1.051 77 H CA 0.647 56.699 56.048 0.008 0.000 1.280 77 H CB -0.450 29.319 29.762 0.011 0.000 1.380 77 H HN 0.295 nan 8.280 nan 0.000 0.566 78 M N 0.205 119.594 119.600 -0.352 0.000 2.313 78 M HA 0.102 4.581 4.480 -0.001 0.000 0.273 78 M C 1.298 177.543 176.300 -0.092 0.000 1.049 78 M CA -0.206 54.971 55.300 -0.205 0.000 1.004 78 M CB 0.572 33.005 32.600 -0.279 0.000 1.461 78 M HN -0.056 nan 8.290 nan 0.000 0.514 79 K N 1.022 121.352 120.400 -0.117 0.000 2.160 79 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 79 K C 1.359 177.809 176.600 -0.251 0.000 1.047 79 K CA 1.402 57.598 56.287 -0.151 0.000 0.930 79 K CB -0.354 32.082 32.500 -0.106 0.000 0.720 79 K HN 0.574 nan 8.250 nan 0.000 0.450 80 Q N -0.195 119.409 119.800 -0.326 0.000 2.515 80 Q HA -0.069 4.270 4.340 -0.001 0.000 0.212 80 Q C 0.596 176.272 176.000 -0.541 0.000 0.970 80 Q CA 0.592 56.139 55.803 -0.426 0.000 0.941 80 Q CB 0.060 28.541 28.738 -0.427 0.000 0.998 80 Q HN 0.432 nan 8.270 nan 0.000 0.518 81 H N -0.568 118.386 119.070 -0.193 0.000 2.592 81 H HA 0.128 4.683 4.556 -0.001 0.000 0.279 81 H C -0.371 174.744 175.328 -0.356 0.000 1.089 81 H CA -0.105 55.815 56.048 -0.213 0.000 1.150 81 H CB 0.499 30.118 29.762 -0.239 0.000 1.575 81 H HN 0.094 nan 8.280 nan 0.000 0.547 82 D N 0.895 120.985 120.400 -0.517 0.000 2.500 82 D HA -0.044 4.596 4.640 -0.001 0.000 0.219 82 D C 1.058 177.129 176.300 -0.382 0.000 1.137 82 D CA -0.558 52.927 54.000 -0.859 0.000 0.946 82 D CB -0.359 39.779 40.800 -1.104 0.000 1.022 82 D HN 0.066 nan 8.370 nan 0.000 0.518 83 F N 3.275 122.940 119.950 -0.476 0.000 2.095 83 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 83 F C 1.220 176.758 175.800 -0.437 0.000 1.104 83 F CA 1.519 59.219 58.000 -0.500 0.000 1.232 83 F CB -0.214 38.359 39.000 -0.711 0.000 0.987 83 F HN 0.219 nan 8.300 nan 0.000 0.475 84 F N 1.071 120.929 119.950 -0.154 0.000 2.095 84 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 84 F C 2.405 178.123 175.800 -0.138 0.000 1.104 84 F CA 1.918 59.809 58.000 -0.182 0.000 1.232 84 F CB -1.102 37.872 39.000 -0.043 0.000 0.987 84 F HN -0.115 nan 8.300 nan 0.000 0.475 85 K N 0.172 120.531 120.400 -0.069 0.000 2.097 85 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 85 K C 2.375 178.965 176.600 -0.018 0.000 1.050 85 K CA 1.482 57.722 56.287 -0.079 0.000 0.938 85 K CB -0.473 31.917 32.500 -0.182 0.000 0.718 85 K HN 0.329 nan 8.250 nan 0.000 0.442 86 S N 1.325 116.927 115.700 -0.163 0.000 2.383 86 S HA -0.150 4.319 4.470 -0.001 0.000 0.229 86 S C 2.237 176.738 174.600 -0.165 0.000 1.030 86 S CA 1.135 59.233 58.200 -0.170 0.000 1.002 86 S CB -0.286 62.778 63.200 -0.225 0.000 0.829 86 S HN 0.281 nan 8.310 nan 0.000 0.467 87 A N 1.436 124.096 122.820 -0.266 0.000 2.125 87 A HA 0.241 4.560 4.320 -0.001 0.000 0.219 87 A C 1.182 178.785 177.584 0.033 0.000 1.156 87 A CA 0.675 52.617 52.037 -0.158 0.000 0.671 87 A CB -0.533 18.329 19.000 -0.230 0.000 0.794 87 A HN 0.539 nan 8.150 nan 0.000 0.459 88 M N -0.811 118.858 119.600 0.114 0.000 2.255 88 M HA 0.223 4.703 4.480 -0.001 0.000 0.336 88 M C -1.826 174.534 176.300 0.100 0.000 1.135 88 M CA -2.450 52.980 55.300 0.217 0.000 1.145 88 M CB -0.001 32.884 32.600 0.475 0.000 1.473 88 M HN -0.107 nan 8.290 nan 0.000 0.462 89 P HA 0.024 nan 4.420 nan 0.000 0.236 89 P C 0.485 177.895 177.300 0.183 0.000 1.177 89 P CA 0.796 64.007 63.100 0.185 0.000 0.773 89 P CB 0.216 31.923 31.700 0.010 0.000 0.878 90 E N 0.067 120.327 120.200 0.099 0.000 2.153 90 E HA 0.164 4.514 4.350 -0.001 0.000 0.194 90 E C 1.360 178.002 176.600 0.069 0.000 0.988 90 E CA 1.154 57.598 56.400 0.074 0.000 0.811 90 E CB -0.713 29.017 29.700 0.050 0.000 0.746 90 E HN 0.253 nan 8.360 nan 0.000 0.466 91 G N -0.623 108.223 108.800 0.076 0.000 2.610 91 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.304 91 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.304 91 G C -1.054 173.904 174.900 0.097 0.000 1.309 91 G CA -0.549 44.558 45.100 0.012 0.000 0.906 91 G HN 0.258 nan 8.290 nan 0.000 0.521 92 Y N -3.098 117.265 120.300 0.105 0.000 2.609 92 Y HA 0.796 5.345 4.550 -0.001 0.000 0.342 92 Y C -0.148 175.852 175.900 0.166 0.000 1.058 92 Y CA -1.631 56.557 58.100 0.147 0.000 1.055 92 Y CB 1.185 39.780 38.460 0.224 0.000 1.292 92 Y HN 0.718 nan 8.280 nan 0.000 0.476 93 V N 2.377 122.547 119.914 0.426 0.000 2.407 93 V HA 0.350 4.469 4.120 -0.001 0.000 0.278 93 V C -0.570 175.768 176.094 0.407 0.000 1.037 93 V CA -0.519 61.971 62.300 0.317 0.000 0.900 93 V CB 1.179 33.122 31.823 0.200 0.000 0.983 93 V HN 0.826 nan 8.190 nan 0.000 0.459 94 Q N 3.985 124.008 119.800 0.372 0.000 2.341 94 Q HA 0.473 4.812 4.340 -0.001 0.000 0.268 94 Q C -0.840 175.294 176.000 0.222 0.000 1.013 94 Q CA -0.433 55.575 55.803 0.342 0.000 0.798 94 Q CB 1.402 30.405 28.738 0.442 0.000 1.253 94 Q HN 0.794 nan 8.270 nan 0.000 0.457 95 E N 3.241 123.549 120.200 0.181 0.000 2.199 95 E HA 0.521 4.870 4.350 -0.001 0.000 0.269 95 E C -0.912 175.763 176.600 0.125 0.000 0.899 95 E CA -0.829 55.649 56.400 0.130 0.000 0.772 95 E CB 1.779 31.543 29.700 0.106 0.000 1.155 95 E HN 0.414 nan 8.360 nan 0.000 0.408 96 R N 1.070 121.625 120.500 0.093 0.000 2.837 96 R HA 0.548 4.888 4.340 -0.001 0.000 0.271 96 R C -0.937 175.363 176.300 -0.001 0.000 0.993 96 R CA -0.806 55.335 56.100 0.069 0.000 0.931 96 R CB 2.378 32.715 30.300 0.061 0.000 1.206 96 R HN 0.427 nan 8.270 nan 0.000 0.474 97 T N 2.273 116.802 114.554 -0.042 0.000 2.824 97 T HA 0.550 4.899 4.350 -0.001 0.000 0.282 97 T C -0.100 174.381 174.700 -0.366 0.000 0.993 97 T CA -0.498 61.446 62.100 -0.260 0.000 0.967 97 T CB 1.144 69.789 68.868 -0.371 0.000 0.960 97 T HN 0.333 nan 8.240 nan 0.000 0.441 98 I N 3.424 123.680 120.570 -0.523 0.000 2.411 98 I HA 0.387 4.557 4.170 -0.001 0.000 0.284 98 I C -0.978 174.725 176.117 -0.690 0.000 1.012 98 I CA -0.768 60.142 61.300 -0.649 0.000 1.119 98 I CB 1.070 38.591 38.000 -0.798 0.000 1.261 98 I HN 0.554 nan 8.210 nan 0.000 0.448 99 F N 5.968 125.716 119.950 -0.336 0.000 2.375 99 F HA 0.373 4.899 4.527 -0.003 0.000 0.362 99 F C 0.046 175.634 175.800 -0.354 0.000 1.129 99 F CA -0.462 57.389 58.000 -0.248 0.000 1.154 99 F CB 0.198 39.119 39.000 -0.131 0.000 1.205 99 F HN 0.238 nan 8.300 nan 0.000 0.513 100 F N 2.853 122.768 119.950 -0.058 0.000 2.471 100 F HA 0.193 4.719 4.527 -0.001 0.000 0.365 100 F C 0.756 176.550 175.800 -0.010 0.000 1.095 100 F CA -0.729 57.251 58.000 -0.033 0.000 1.174 100 F CB 0.509 39.491 39.000 -0.031 0.000 1.105 100 F HN 0.323 nan 8.300 nan 0.000 0.535 101 K N 3.758 124.232 120.400 0.123 0.000 2.484 101 K HA -0.051 4.268 4.320 -0.001 0.000 0.280 101 K C 0.287 176.930 176.600 0.071 0.000 1.013 101 K CA 0.419 56.746 56.287 0.068 0.000 1.029 101 K CB 0.078 32.601 32.500 0.039 0.000 0.902 101 K HN 0.676 nan 8.250 nan 0.000 0.481 102 D N 1.582 122.002 120.400 0.034 0.000 3.012 102 D HA -0.214 4.425 4.640 -0.001 0.000 0.222 102 D C -0.452 175.860 176.300 0.020 0.000 1.167 102 D CA 1.492 55.505 54.000 0.021 0.000 0.854 102 D CB -0.677 40.138 40.800 0.025 0.000 1.107 102 D HN 0.732 nan 8.370 nan 0.000 0.421 103 D N -2.135 118.271 120.400 0.009 0.000 3.103 103 D HA 0.518 5.157 4.640 -0.001 0.000 0.337 103 D C 0.563 176.709 176.300 -0.256 0.000 1.356 103 D CA 0.264 54.235 54.000 -0.047 0.000 0.951 103 D CB 0.515 41.352 40.800 0.061 0.000 1.438 103 D HN -0.001 nan 8.370 nan 0.000 0.562 104 G N -0.758 107.575 108.800 -0.779 0.000 2.553 104 G HA2 0.489 4.448 3.960 -0.001 0.000 0.278 104 G HA3 0.489 4.448 3.960 -0.001 0.000 0.278 104 G C -0.407 173.902 174.900 -0.985 0.000 1.349 104 G CA -0.225 44.001 45.100 -1.457 0.000 1.037 104 G HN 0.672 nan 8.290 nan 0.000 0.508 105 N N -2.899 115.333 118.700 -0.781 0.000 2.262 105 N HA 0.507 5.246 4.740 -0.001 0.000 0.295 105 N C -1.840 173.807 175.510 0.227 0.000 1.161 105 N CA -0.837 52.086 53.050 -0.212 0.000 0.767 105 N CB 1.712 39.978 38.487 -0.368 0.000 1.499 105 N HN 0.328 nan 8.380 nan 0.000 0.476 106 Y N -0.050 120.332 120.300 0.137 0.000 2.409 106 Y HA 0.513 5.063 4.550 -0.001 0.000 0.339 106 Y C -0.202 175.652 175.900 -0.077 0.000 1.033 106 Y CA -1.131 57.041 58.100 0.121 0.000 1.094 106 Y CB 1.821 40.380 38.460 0.164 0.000 1.210 106 Y HN 0.443 nan 8.280 nan 0.000 0.456 107 K N 1.720 122.185 120.400 0.109 0.000 2.376 107 K HA 0.591 4.910 4.320 -0.001 0.000 0.257 107 K C -0.767 175.839 176.600 0.010 0.000 0.939 107 K CA -0.812 55.478 56.287 0.006 0.000 0.809 107 K CB 2.013 34.501 32.500 -0.021 0.000 1.121 107 K HN 0.700 nan 8.250 nan 0.000 0.425 108 T N -0.127 114.435 114.554 0.012 0.000 2.876 108 T HA 0.489 4.838 4.350 -0.001 0.000 0.289 108 T C -0.592 174.130 174.700 0.037 0.000 1.014 108 T CA -1.016 61.090 62.100 0.010 0.000 0.986 108 T CB 1.907 70.786 68.868 0.019 0.000 1.021 108 T HN 0.558 nan 8.240 nan 0.000 0.458 109 R N 1.569 122.090 120.500 0.035 0.000 2.532 109 R HA 0.720 5.060 4.340 -0.001 0.000 0.297 109 R C -1.659 174.683 176.300 0.069 0.000 0.984 109 R CA -0.677 55.460 56.100 0.062 0.000 0.884 109 R CB 1.734 32.065 30.300 0.051 0.000 1.182 109 R HN 0.982 nan 8.270 nan 0.000 0.442 110 A N 3.737 126.620 122.820 0.104 0.000 2.435 110 A HA 0.506 4.825 4.320 -0.001 0.000 0.304 110 A C -1.236 176.414 177.584 0.110 0.000 1.064 110 A CA -0.751 51.352 52.037 0.109 0.000 0.727 110 A CB 1.725 20.811 19.000 0.143 0.000 1.284 110 A HN 0.776 nan 8.150 nan 0.000 0.415 111 E N 1.158 121.398 120.200 0.067 0.000 2.155 111 E HA 0.478 4.827 4.350 -0.001 0.000 0.264 111 E C -1.316 175.257 176.600 -0.044 0.000 0.886 111 E CA -0.640 55.776 56.400 0.027 0.000 0.752 111 E CB 2.157 31.873 29.700 0.027 0.000 1.133 111 E HN 0.354 nan 8.360 nan 0.000 0.414 112 V N 4.712 124.510 119.914 -0.193 0.000 2.347 112 V HA 0.431 4.551 4.120 -0.001 0.000 0.280 112 V C -0.027 175.852 176.094 -0.358 0.000 1.021 112 V CA -0.452 61.639 62.300 -0.348 0.000 0.847 112 V CB 0.732 32.159 31.823 -0.660 0.000 0.990 112 V HN 0.672 nan 8.190 nan 0.000 0.444 113 K N 3.590 123.857 120.400 -0.220 0.000 2.607 113 K HA 0.517 4.836 4.320 -0.001 0.000 0.287 113 K C -1.669 174.839 176.600 -0.154 0.000 0.996 113 K CA -0.888 55.325 56.287 -0.124 0.000 0.876 113 K CB 1.402 33.885 32.500 -0.028 0.000 1.496 113 K HN 0.221 nan 8.250 nan 0.000 0.415 114 F N 1.408 121.350 119.950 -0.013 0.000 2.429 114 F HA 0.228 4.754 4.527 -0.001 0.000 0.348 114 F C 0.519 176.313 175.800 -0.010 0.000 1.109 114 F CA 0.109 58.100 58.000 -0.016 0.000 1.232 114 F CB 1.009 39.979 39.000 -0.050 0.000 1.157 114 F HN 0.301 nan 8.300 nan 0.000 0.564 115 E N 2.838 123.134 120.200 0.160 0.000 2.255 115 E HA 0.322 4.672 4.350 -0.001 0.000 0.245 115 E C 0.730 177.402 176.600 0.121 0.000 0.909 115 E CA 0.015 56.477 56.400 0.105 0.000 0.747 115 E CB 1.148 30.880 29.700 0.054 0.000 1.215 115 E HN 0.830 nan 8.360 nan 0.000 0.424 116 G N 4.715 113.580 108.800 0.109 0.000 2.629 116 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.313 116 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.313 116 G C 0.622 175.604 174.900 0.136 0.000 1.217 116 G CA 0.622 45.770 45.100 0.080 0.000 0.994 116 G HN 0.509 nan 8.290 nan 0.000 0.549 117 D N 1.184 121.653 120.400 0.115 0.000 2.348 117 D HA 0.190 4.829 4.640 -0.001 0.000 0.211 117 D C 1.242 177.710 176.300 0.279 0.000 0.998 117 D CA 1.232 55.316 54.000 0.141 0.000 0.873 117 D CB -0.059 40.777 40.800 0.060 0.000 0.925 117 D HN 0.376 nan 8.370 nan 0.000 0.524 118 T N 2.002 116.685 114.554 0.216 0.000 2.771 118 T HA 0.199 4.548 4.350 -0.001 0.000 0.291 118 T C 0.146 174.848 174.700 0.004 0.000 0.954 118 T CA -0.636 61.536 62.100 0.120 0.000 1.045 118 T CB 1.750 70.651 68.868 0.054 0.000 0.917 118 T HN -0.085 nan 8.240 nan 0.000 0.484 119 L N 5.456 126.575 121.223 -0.174 0.000 2.281 119 L HA 0.494 4.833 4.340 -0.001 0.000 0.285 119 L C -0.885 175.899 176.870 -0.144 0.000 1.074 119 L CA -0.148 54.425 54.840 -0.445 0.000 0.817 119 L CB 0.494 42.343 42.059 -0.349 0.000 1.168 119 L HN 0.400 nan 8.230 nan 0.000 0.434 120 V N 5.457 125.284 119.914 -0.146 0.000 2.540 120 V HA 0.399 4.518 4.120 -0.001 0.000 0.302 120 V C -0.236 175.844 176.094 -0.023 0.000 1.035 120 V CA -0.829 61.443 62.300 -0.046 0.000 0.873 120 V CB 2.007 33.814 31.823 -0.027 0.000 0.992 120 V HN 0.806 nan 8.190 nan 0.000 0.428 121 N N 4.114 122.839 118.700 0.043 0.000 2.623 121 N HA 0.353 5.093 4.740 -0.001 0.000 0.256 121 N C -0.585 174.989 175.510 0.107 0.000 1.045 121 N CA -0.534 52.564 53.050 0.080 0.000 0.863 121 N CB 0.889 39.469 38.487 0.155 0.000 1.182 121 N HN 0.577 nan 8.380 nan 0.000 0.523 122 R N 3.269 123.813 120.500 0.074 0.000 2.202 122 R HA 0.500 4.840 4.340 -0.001 0.000 0.334 122 R C -0.294 176.053 176.300 0.078 0.000 1.036 122 R CA -0.342 55.802 56.100 0.074 0.000 0.878 122 R CB 0.891 31.220 30.300 0.047 0.000 1.067 122 R HN 0.481 nan 8.270 nan 0.000 0.457 123 I N 1.528 122.150 120.570 0.087 0.000 2.646 123 I HA 0.306 4.475 4.170 -0.001 0.000 0.299 123 I C -0.246 175.879 176.117 0.012 0.000 1.036 123 I CA -0.747 60.591 61.300 0.065 0.000 1.074 123 I CB 2.414 40.470 38.000 0.092 0.000 1.258 123 I HN 0.421 nan 8.210 nan 0.000 0.430 124 E N 5.379 125.570 120.200 -0.014 0.000 2.210 124 E HA 0.611 4.961 4.350 -0.001 0.000 0.266 124 E C -1.396 175.152 176.600 -0.087 0.000 0.883 124 E CA -0.726 55.638 56.400 -0.060 0.000 0.761 124 E CB 3.127 32.803 29.700 -0.039 0.000 1.156 124 E HN 0.390 nan 8.360 nan 0.000 0.412 125 L N 2.748 123.873 121.223 -0.163 0.000 2.381 125 L HA 0.535 4.874 4.340 -0.001 0.000 0.274 125 L C -1.523 175.237 176.870 -0.183 0.000 0.988 125 L CA -0.836 53.887 54.840 -0.195 0.000 0.824 125 L CB 0.861 42.733 42.059 -0.311 0.000 1.263 125 L HN 0.218 nan 8.230 nan 0.000 0.410 126 K N 3.736 124.081 120.400 -0.091 0.000 2.358 126 K HA 0.671 4.991 4.320 -0.001 0.000 0.260 126 K C -0.325 176.329 176.600 0.091 0.000 0.956 126 K CA -0.510 55.763 56.287 -0.023 0.000 0.834 126 K CB 1.987 34.486 32.500 -0.002 0.000 1.102 126 K HN 0.714 nan 8.250 nan 0.000 0.431 127 G N 3.037 111.947 108.800 0.183 0.000 2.379 127 G HA2 0.736 4.695 3.960 -0.001 0.000 0.327 127 G HA3 0.736 4.695 3.960 -0.001 0.000 0.327 127 G C -0.358 174.812 174.900 0.450 0.000 1.145 127 G CA -0.625 44.797 45.100 0.535 0.000 0.905 127 G HN 0.611 nan 8.290 nan 0.000 0.466 128 I N -1.536 119.247 120.570 0.355 0.000 3.174 128 I HA 0.615 4.784 4.170 -0.001 0.000 0.313 128 I C -0.147 175.942 176.117 -0.047 0.000 1.155 128 I CA -0.992 60.410 61.300 0.171 0.000 0.977 128 I CB 2.505 40.548 38.000 0.071 0.000 1.248 128 I HN 0.497 nan 8.210 nan 0.000 0.453 129 D N 1.147 121.538 120.400 -0.016 0.000 2.911 129 D HA -0.191 4.448 4.640 -0.001 0.000 0.227 129 D C -0.544 175.621 176.300 -0.225 0.000 1.164 129 D CA 1.096 55.028 54.000 -0.114 0.000 0.782 129 D CB -0.615 40.101 40.800 -0.141 0.000 1.094 129 D HN 0.359 nan 8.370 nan 0.000 0.425 130 F N 0.780 120.742 119.950 0.019 0.000 2.410 130 F HA 0.238 4.763 4.527 -0.002 0.000 0.334 130 F C 1.548 177.343 175.800 -0.007 0.000 1.134 130 F CA 0.078 58.070 58.000 -0.013 0.000 1.227 130 F CB 0.635 39.614 39.000 -0.036 0.000 1.194 130 F HN -0.376 nan 8.300 nan 0.000 0.571 131 K N 1.972 122.485 120.400 0.188 0.000 2.248 131 K HA 0.097 4.417 4.320 -0.001 0.000 0.281 131 K C 0.710 177.366 176.600 0.093 0.000 1.054 131 K CA -0.531 55.816 56.287 0.100 0.000 0.903 131 K CB 1.203 33.739 32.500 0.060 0.000 1.077 131 K HN 0.500 nan 8.250 nan 0.000 0.474 132 E N 1.799 122.047 120.200 0.079 0.000 2.171 132 E HA -0.198 4.151 4.350 -0.001 0.000 0.197 132 E C 0.325 176.937 176.600 0.020 0.000 0.997 132 E CA 1.510 57.945 56.400 0.057 0.000 0.810 132 E CB 0.030 29.772 29.700 0.070 0.000 0.738 132 E HN 0.631 nan 8.360 nan 0.000 0.467 133 D N -1.260 119.153 120.400 0.023 0.000 2.559 133 D HA 0.195 4.835 4.640 -0.001 0.000 0.234 133 D C 0.816 177.121 176.300 0.008 0.000 1.226 133 D CA -0.095 53.912 54.000 0.012 0.000 0.830 133 D CB -0.148 40.662 40.800 0.016 0.000 1.028 133 D HN 0.005 nan 8.370 nan 0.000 0.492 134 G N 0.087 108.891 108.800 0.008 0.000 2.508 134 G HA2 0.036 3.995 3.960 -0.001 0.000 0.278 134 G HA3 0.036 3.995 3.960 -0.001 0.000 0.278 134 G C 0.893 175.777 174.900 -0.026 0.000 1.389 134 G CA -0.587 44.518 45.100 0.008 0.000 1.050 134 G HN -0.007 nan 8.290 nan 0.000 0.522 135 N N -0.963 117.721 118.700 -0.026 0.000 2.331 135 N HA -0.053 4.686 4.740 -0.001 0.000 0.180 135 N C 1.958 177.376 175.510 -0.154 0.000 1.019 135 N CA 0.626 53.645 53.050 -0.052 0.000 0.881 135 N CB -0.004 38.477 38.487 -0.010 0.000 0.972 135 N HN 0.342 nan 8.380 nan 0.000 0.435 136 I N 0.432 120.867 120.570 -0.224 0.000 2.731 136 I HA -0.028 4.141 4.170 -0.001 0.000 0.235 136 I C 2.102 177.918 176.117 -0.502 0.000 1.064 136 I CA 0.457 61.487 61.300 -0.451 0.000 1.439 136 I CB -0.445 37.149 38.000 -0.676 0.000 1.255 136 I HN -0.073 nan 8.210 nan 0.000 0.446 137 L N 0.420 121.414 121.223 -0.382 0.000 2.265 137 L HA -0.077 4.262 4.340 -0.001 0.000 0.215 137 L C 2.026 178.791 176.870 -0.175 0.000 1.117 137 L CA 1.168 55.806 54.840 -0.336 0.000 0.782 137 L CB -0.840 41.087 42.059 -0.220 0.000 0.914 137 L HN 0.432 nan 8.230 nan 0.000 0.441 138 G N -2.838 105.892 108.800 -0.116 0.000 3.141 138 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.218 138 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.218 138 G C 0.334 175.262 174.900 0.047 0.000 1.170 138 G CA -0.311 44.781 45.100 -0.013 0.000 0.769 138 G HN 0.549 nan 8.290 nan 0.000 0.546 139 H N -0.296 118.694 119.070 -0.134 0.000 2.604 139 H HA -0.131 4.425 4.556 -0.001 0.000 0.321 139 H C 0.641 175.934 175.328 -0.058 0.000 1.132 139 H CA 1.232 57.215 56.048 -0.108 0.000 1.129 139 H CB -0.969 28.731 29.762 -0.103 0.000 1.526 139 H HN 0.495 nan 8.280 nan 0.000 0.415 140 K N 0.673 121.077 120.400 0.007 0.000 2.397 140 K HA 0.286 4.605 4.320 -0.001 0.000 0.202 140 K C 0.633 177.249 176.600 0.027 0.000 1.022 140 K CA 0.032 56.333 56.287 0.023 0.000 1.141 140 K CB 0.909 33.418 32.500 0.014 0.000 0.857 140 K HN 0.191 nan 8.250 nan 0.000 0.514 141 L N 1.853 123.085 121.223 0.015 0.000 2.307 141 L HA 0.252 4.591 4.340 -0.001 0.000 0.282 141 L C 0.321 177.246 176.870 0.091 0.000 1.051 141 L CA -0.728 54.132 54.840 0.035 0.000 0.804 141 L CB 1.092 43.132 42.059 -0.033 0.000 1.197 141 L HN 0.111 nan 8.230 nan 0.000 0.431 142 E N 1.068 121.332 120.200 0.107 0.000 2.404 142 E HA -0.052 4.297 4.350 -0.001 0.000 0.261 142 E C -0.985 175.742 176.600 0.212 0.000 1.074 142 E CA -0.157 56.330 56.400 0.145 0.000 0.917 142 E CB 0.694 30.465 29.700 0.119 0.000 0.965 142 E HN 0.348 nan 8.360 nan 0.000 0.433 143 Y N 4.394 124.756 120.300 0.103 0.000 2.636 143 Y HA 0.069 4.620 4.550 0.001 0.000 0.334 143 Y C -0.714 175.271 175.900 0.142 0.000 1.286 143 Y CA -0.217 57.960 58.100 0.129 0.000 1.688 143 Y CB -0.900 37.618 38.460 0.097 0.000 1.662 143 Y HN 0.498 nan 8.280 nan 0.000 0.465 144 N N 0.923 119.648 118.700 0.040 0.000 3.378 144 N HA 0.389 5.128 4.740 -0.001 0.000 0.294 144 N C -2.295 173.323 175.510 0.180 0.000 1.544 144 N CA -1.064 52.026 53.050 0.065 0.000 0.872 144 N CB 1.342 39.886 38.487 0.095 0.000 1.670 144 N HN 0.124 nan 8.380 nan 0.000 0.551 145 Y N -0.900 119.431 120.300 0.052 0.000 2.465 145 Y HA 0.405 4.953 4.550 -0.004 0.000 0.323 145 Y C -1.533 174.414 175.900 0.079 0.000 1.191 145 Y CA -0.763 57.401 58.100 0.107 0.000 1.082 145 Y CB 1.623 40.144 38.460 0.101 0.000 1.334 145 Y HN 0.571 nan 8.280 nan 0.000 0.449 146 N N 2.031 120.749 118.700 0.030 0.000 2.495 146 N HA 0.371 5.111 4.740 -0.001 0.000 0.280 146 N C -0.813 174.615 175.510 -0.136 0.000 1.168 146 N CA -0.374 52.623 53.050 -0.089 0.000 0.978 146 N CB 1.793 40.123 38.487 -0.261 0.000 1.191 146 N HN 0.468 nan 8.380 nan 0.000 0.497 147 S N 0.068 115.635 115.700 -0.221 0.000 2.601 147 S HA 0.344 4.814 4.470 -0.001 0.000 0.271 147 S C -0.727 173.635 174.600 -0.397 0.000 1.305 147 S CA -0.280 57.847 58.200 -0.122 0.000 1.022 147 S CB 0.288 63.472 63.200 -0.027 0.000 0.940 147 S HN 0.491 nan 8.310 nan 0.000 0.525 148 H N 0.241 119.367 119.070 0.093 0.000 3.087 148 H HA 0.273 4.834 4.556 0.008 0.000 0.348 148 H C -0.869 174.457 175.328 -0.005 0.000 1.092 148 H CA -0.582 55.486 56.048 0.033 0.000 1.285 148 H CB 0.955 30.726 29.762 0.014 0.000 1.875 148 H HN 0.567 nan 8.280 nan 0.000 0.512 149 N N 1.466 120.177 118.700 0.018 0.000 2.529 149 N HA 0.356 5.095 4.740 -0.001 0.000 0.278 149 N C -0.961 174.337 175.510 -0.354 0.000 1.146 149 N CA -0.382 52.537 53.050 -0.219 0.000 0.980 149 N CB 1.485 39.602 38.487 -0.617 0.000 1.124 149 N HN 0.053 nan 8.380 nan 0.000 0.458 150 V N 3.189 122.828 119.914 -0.458 0.000 2.409 150 V HA 0.260 4.380 4.120 -0.001 0.000 0.291 150 V C -1.059 174.757 176.094 -0.463 0.000 1.020 150 V CA -0.662 61.362 62.300 -0.460 0.000 0.848 150 V CB 0.492 32.008 31.823 -0.511 0.000 0.990 150 V HN 0.550 nan 8.190 nan 0.000 0.430 151 Y N 5.013 125.328 120.300 0.024 0.000 2.335 151 Y HA 0.608 5.154 4.550 -0.007 0.000 0.339 151 Y C 0.260 176.152 175.900 -0.014 0.000 0.987 151 Y CA -0.565 57.553 58.100 0.030 0.000 1.140 151 Y CB 1.132 39.609 38.460 0.030 0.000 1.173 151 Y HN 0.428 nan 8.280 nan 0.000 0.486 152 I N 5.927 126.471 120.570 -0.043 0.000 2.377 152 I HA 0.432 4.601 4.170 -0.001 0.000 0.293 152 I C -0.167 175.922 176.117 -0.046 0.000 0.987 152 I CA -0.727 60.520 61.300 -0.089 0.000 1.185 152 I CB 1.139 38.973 38.000 -0.275 0.000 1.341 152 I HN 0.617 nan 8.210 nan 0.000 0.455 153 M N 4.727 124.322 119.600 -0.008 0.000 2.591 153 M HA 0.783 5.262 4.480 -0.001 0.000 0.306 153 M C -0.713 175.559 176.300 -0.047 0.000 1.190 153 M CA -0.799 54.499 55.300 -0.003 0.000 0.889 153 M CB 2.024 34.637 32.600 0.022 0.000 1.728 153 M HN 0.486 nan 8.290 nan 0.000 0.458 154 A N 1.095 123.895 122.820 -0.033 0.000 2.483 154 A HA 0.191 4.511 4.320 -0.001 0.000 0.238 154 A C -0.406 177.143 177.584 -0.059 0.000 1.070 154 A CA 0.180 52.178 52.037 -0.065 0.000 0.770 154 A CB -0.079 18.907 19.000 -0.023 0.000 1.008 154 A HN 0.832 nan 8.150 nan 0.000 0.497 155 D N 1.397 121.746 120.400 -0.086 0.000 2.456 155 D HA 0.284 4.923 4.640 -0.001 0.000 0.287 155 D C 0.743 177.021 176.300 -0.037 0.000 1.186 155 D CA -0.253 53.715 54.000 -0.054 0.000 0.916 155 D CB 0.586 41.345 40.800 -0.068 0.000 1.029 155 D HN 0.551 nan 8.370 nan 0.000 0.498 156 K N 0.531 120.922 120.400 -0.016 0.000 2.097 156 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 156 K C 1.667 178.272 176.600 0.008 0.000 1.049 156 K CA 1.306 57.593 56.287 -0.000 0.000 0.933 156 K CB 0.257 32.761 32.500 0.007 0.000 0.717 156 K HN 0.305 nan 8.250 nan 0.000 0.442 157 Q N 0.687 120.491 119.800 0.007 0.000 2.378 157 Q HA -0.006 4.333 4.340 -0.001 0.000 0.205 157 Q C 0.792 176.802 176.000 0.016 0.000 0.954 157 Q CA 0.884 56.694 55.803 0.012 0.000 0.901 157 Q CB 0.197 28.942 28.738 0.011 0.000 0.981 157 Q HN 0.155 nan 8.270 nan 0.000 0.483 158 K N 0.620 121.027 120.400 0.011 0.000 2.440 158 K HA 0.120 4.439 4.320 -0.001 0.000 0.206 158 K C -0.157 176.461 176.600 0.031 0.000 1.025 158 K CA -0.152 56.147 56.287 0.021 0.000 1.135 158 K CB 0.287 32.797 32.500 0.018 0.000 0.856 158 K HN 0.059 nan 8.250 nan 0.000 0.502 159 N N 0.948 119.667 118.700 0.031 0.000 2.708 159 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 159 N C -0.389 175.176 175.510 0.091 0.000 1.097 159 N CA 1.144 54.230 53.050 0.061 0.000 0.710 159 N CB -0.850 37.682 38.487 0.077 0.000 1.032 159 N HN 0.523 nan 8.380 nan 0.000 0.551 160 G N -1.221 107.560 108.800 -0.032 0.000 2.896 160 G HA2 0.694 4.654 3.960 -0.001 0.000 0.247 160 G HA3 0.694 4.654 3.960 -0.001 0.000 0.247 160 G C -0.706 173.899 174.900 -0.493 0.000 1.187 160 G CA -0.275 44.671 45.100 -0.257 0.000 0.837 160 G HN 0.673 nan 8.290 nan 0.000 0.559 161 I N -2.848 117.331 120.570 -0.651 0.000 3.074 161 I HA 0.829 4.998 4.170 -0.001 0.000 0.310 161 I C -1.149 174.831 176.117 -0.229 0.000 1.153 161 I CA -1.165 59.841 61.300 -0.490 0.000 0.993 161 I CB 2.628 40.179 38.000 -0.749 0.000 1.237 161 I HN 0.270 nan 8.210 nan 0.000 0.443 162 K N 2.616 122.951 120.400 -0.109 0.000 2.316 162 K HA 0.818 5.137 4.320 -0.001 0.000 0.251 162 K C -1.552 175.075 176.600 0.044 0.000 0.934 162 K CA -0.850 55.435 56.287 -0.003 0.000 0.802 162 K CB 2.725 35.239 32.500 0.023 0.000 1.171 162 K HN 0.503 nan 8.250 nan 0.000 0.426 163 V N 2.084 122.066 119.914 0.112 0.000 2.789 163 V HA 0.460 4.579 4.120 -0.001 0.000 0.311 163 V C -0.777 175.436 176.094 0.198 0.000 1.073 163 V CA -1.011 61.401 62.300 0.186 0.000 0.921 163 V CB 1.999 33.972 31.823 0.251 0.000 1.009 163 V HN 0.834 nan 8.190 nan 0.000 0.426 164 N N 3.172 122.014 118.700 0.237 0.000 2.369 164 N HA 0.695 5.434 4.740 -0.001 0.000 0.287 164 N C -1.757 173.892 175.510 0.231 0.000 1.067 164 N CA -0.178 52.885 53.050 0.022 0.000 0.888 164 N CB 2.901 41.375 38.487 -0.022 0.000 1.616 164 N HN 0.675 nan 8.380 nan 0.000 0.482 165 F N -0.045 119.800 119.950 -0.175 0.000 2.799 165 F HA 0.523 5.049 4.527 -0.002 0.000 0.316 165 F C -1.854 173.830 175.800 -0.194 0.000 1.155 165 F CA -1.016 56.913 58.000 -0.120 0.000 0.916 165 F CB 0.748 39.687 39.000 -0.103 0.000 1.294 165 F HN 0.150 nan 8.300 nan 0.000 0.447 166 K N 2.150 122.533 120.400 -0.029 0.000 2.318 166 K HA 0.752 5.071 4.320 -0.001 0.000 0.249 166 K C -1.579 174.888 176.600 -0.223 0.000 0.942 166 K CA -0.983 55.209 56.287 -0.157 0.000 0.808 166 K CB 2.620 35.062 32.500 -0.095 0.000 1.189 166 K HN 0.476 nan 8.250 nan 0.000 0.428 167 I N 2.451 122.805 120.570 -0.360 0.000 2.509 167 I HA 0.353 4.522 4.170 -0.001 0.000 0.293 167 I C -0.486 175.357 176.117 -0.457 0.000 1.020 167 I CA -0.860 60.023 61.300 -0.696 0.000 1.088 167 I CB 1.751 39.368 38.000 -0.638 0.000 1.267 167 I HN 0.518 nan 8.210 nan 0.000 0.430 168 R N 4.926 125.272 120.500 -0.257 0.000 2.310 168 R HA 0.434 4.773 4.340 -0.001 0.000 0.324 168 R C -0.677 175.498 176.300 -0.209 0.000 0.955 168 R CA -0.599 55.417 56.100 -0.140 0.000 0.830 168 R CB 1.104 31.408 30.300 0.006 0.000 1.154 168 R HN 0.417 nan 8.270 nan 0.000 0.458 169 H N 1.952 121.008 119.070 -0.024 0.000 2.517 169 H HA 0.207 4.764 4.556 0.001 0.000 0.317 169 H C -0.206 175.122 175.328 0.000 0.000 1.080 169 H CA -0.695 55.329 56.048 -0.041 0.000 1.301 169 H CB 1.072 30.851 29.762 0.027 0.000 1.425 169 H HN 0.382 nan 8.280 nan 0.000 0.471 170 N N 3.270 122.039 118.700 0.115 0.000 2.468 170 N HA 0.091 4.830 4.740 -0.001 0.000 0.265 170 N C 0.351 175.915 175.510 0.091 0.000 1.199 170 N CA 0.080 53.180 53.050 0.083 0.000 0.928 170 N CB 0.850 39.376 38.487 0.064 0.000 1.059 170 N HN 0.450 nan 8.380 nan 0.000 0.467 171 I N 1.174 121.788 120.570 0.074 0.000 2.566 171 I HA 0.072 4.241 4.170 -0.001 0.000 0.303 171 I C 1.721 177.870 176.117 0.053 0.000 0.983 171 I CA -0.625 60.712 61.300 0.062 0.000 1.235 171 I CB 1.217 39.249 38.000 0.054 0.000 1.386 171 I HN 0.568 nan 8.210 nan 0.000 0.494 172 E N 2.318 122.548 120.200 0.050 0.000 2.118 172 E HA -0.268 4.081 4.350 -0.001 0.000 0.195 172 E C 0.824 177.447 176.600 0.038 0.000 0.992 172 E CA 1.468 57.895 56.400 0.046 0.000 0.804 172 E CB -0.336 29.390 29.700 0.043 0.000 0.741 172 E HN 0.776 nan 8.360 nan 0.000 0.458 173 D N 0.134 120.554 120.400 0.034 0.000 2.371 173 D HA -0.006 4.633 4.640 -0.001 0.000 0.234 173 D C 1.383 177.699 176.300 0.028 0.000 1.049 173 D CA 0.840 54.857 54.000 0.028 0.000 0.907 173 D CB 0.252 41.066 40.800 0.024 0.000 0.891 173 D HN 0.405 nan 8.370 nan 0.000 0.531 174 G N -0.762 108.057 108.800 0.032 0.000 2.241 174 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.244 174 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.244 174 G C 0.522 175.439 174.900 0.030 0.000 0.998 174 G CA 0.427 45.545 45.100 0.030 0.000 0.621 174 G HN 0.649 nan 8.290 nan 0.000 0.519 175 S N -0.729 114.990 115.700 0.031 0.000 2.596 175 S HA 0.731 5.200 4.470 -0.001 0.000 0.262 175 S C 0.582 175.206 174.600 0.040 0.000 1.218 175 S CA 0.564 58.783 58.200 0.031 0.000 0.998 175 S CB 0.998 64.215 63.200 0.030 0.000 1.060 175 S HN 1.699 nan 8.310 nan 0.000 0.552 176 V N 0.568 120.507 119.914 0.042 0.000 2.876 176 V HA 0.727 4.846 4.120 -0.001 0.000 0.312 176 V C -1.111 175.024 176.094 0.069 0.000 1.085 176 V CA -0.995 61.337 62.300 0.054 0.000 0.945 176 V CB 1.474 33.319 31.823 0.037 0.000 1.017 176 V HN 0.769 nan 8.190 nan 0.000 0.428 177 Q N 3.088 122.953 119.800 0.109 0.000 2.372 177 Q HA 0.582 4.921 4.340 -0.001 0.000 0.259 177 Q C -1.121 174.963 176.000 0.138 0.000 0.993 177 Q CA -0.314 55.580 55.803 0.152 0.000 0.854 177 Q CB 1.172 30.046 28.738 0.226 0.000 1.231 177 Q HN 0.875 nan 8.270 nan 0.000 0.462 178 L N 2.831 124.101 121.223 0.079 0.000 2.367 178 L HA 0.631 4.970 4.340 -0.001 0.000 0.275 178 L C -0.153 176.694 176.870 -0.039 0.000 1.129 178 L CA -0.669 54.171 54.840 -0.001 0.000 0.839 178 L CB 0.913 42.966 42.059 -0.009 0.000 1.133 178 L HN 0.777 nan 8.230 nan 0.000 0.453 179 A N 2.805 125.523 122.820 -0.169 0.000 2.466 179 A HA 0.404 4.723 4.320 -0.001 0.000 0.291 179 A C -0.963 176.475 177.584 -0.244 0.000 1.234 179 A CA -0.617 51.184 52.037 -0.394 0.000 0.752 179 A CB 0.597 19.295 19.000 -0.503 0.000 1.153 179 A HN 0.673 nan 8.150 nan 0.000 0.458 180 D N 1.588 121.871 120.400 -0.194 0.000 2.316 180 D HA 0.449 5.088 4.640 -0.001 0.000 0.245 180 D C -0.504 175.709 176.300 -0.144 0.000 1.171 180 D CA 0.707 54.654 54.000 -0.089 0.000 0.856 180 D CB 0.322 41.216 40.800 0.157 0.000 1.090 180 D HN 0.579 nan 8.370 nan 0.000 0.476 181 H N 2.005 120.679 119.070 -0.660 0.000 2.467 181 H HA 0.359 4.915 4.556 0.001 0.000 0.326 181 H C -0.808 174.032 175.328 -0.814 0.000 1.094 181 H CA -0.271 55.324 56.048 -0.755 0.000 1.253 181 H CB 0.487 29.348 29.762 -1.502 0.000 1.439 181 H HN 0.378 nan 8.280 nan 0.000 0.479 182 Y N 1.529 121.789 120.300 -0.065 0.000 2.331 182 Y HA 0.332 4.883 4.550 0.001 0.000 0.334 182 Y C 0.053 175.978 175.900 0.042 0.000 0.960 182 Y CA -0.620 57.497 58.100 0.028 0.000 1.130 182 Y CB 1.604 40.137 38.460 0.122 0.000 1.164 182 Y HN 0.540 nan 8.280 nan 0.000 0.458 183 Q N 2.740 122.639 119.800 0.164 0.000 2.389 183 Q HA 0.566 4.905 4.340 -0.001 0.000 0.277 183 Q C -1.830 174.257 176.000 0.144 0.000 1.082 183 Q CA -0.992 54.915 55.803 0.173 0.000 0.810 183 Q CB 2.616 31.495 28.738 0.235 0.000 1.374 183 Q HN 0.786 nan 8.270 nan 0.000 0.422 184 Q N 1.771 121.648 119.800 0.129 0.000 2.305 184 Q HA 0.490 4.829 4.340 -0.001 0.000 0.271 184 Q C -1.867 174.191 176.000 0.097 0.000 1.046 184 Q CA -0.533 55.319 55.803 0.081 0.000 0.798 184 Q CB 1.911 30.699 28.738 0.083 0.000 1.286 184 Q HN 0.624 nan 8.270 nan 0.000 0.435 185 N N 0.749 119.461 118.700 0.020 0.000 2.258 185 N HA 0.647 5.386 4.740 -0.001 0.000 0.299 185 N C -1.725 173.821 175.510 0.061 0.000 1.047 185 N CA -0.543 52.553 53.050 0.077 0.000 0.814 185 N CB 2.270 40.769 38.487 0.021 0.000 1.413 185 N HN 0.541 nan 8.380 nan 0.000 0.478 186 T N -1.876 112.832 114.554 0.257 0.000 2.952 186 T HA 0.569 4.918 4.350 -0.001 0.000 0.305 186 T C -3.108 171.817 174.700 0.375 0.000 1.064 186 T CA -2.009 60.266 62.100 0.291 0.000 1.008 186 T CB 2.196 71.161 68.868 0.162 0.000 1.078 186 T HN 0.159 nan 8.240 nan 0.000 0.459 187 P HA 0.228 nan 4.420 nan 0.000 0.266 187 P C 0.546 177.947 177.300 0.168 0.000 1.195 187 P CA -0.335 62.894 63.100 0.215 0.000 0.768 187 P CB 1.023 32.790 31.700 0.111 0.000 0.838 188 I N 0.984 121.639 120.570 0.141 0.000 2.480 188 I HA -0.004 4.165 4.170 -0.001 0.000 0.251 188 I C 1.686 177.847 176.117 0.074 0.000 1.124 188 I CA 0.842 62.204 61.300 0.103 0.000 1.444 188 I CB -0.511 37.541 38.000 0.085 0.000 1.098 188 I HN 0.437 nan 8.210 nan 0.000 0.428 189 G N -0.281 108.557 108.800 0.063 0.000 2.599 189 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.264 189 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.264 189 G C -0.063 174.862 174.900 0.042 0.000 1.200 189 G CA -0.102 45.024 45.100 0.044 0.000 0.896 189 G HN 0.113 nan 8.290 nan 0.000 0.536 190 D N -0.872 119.547 120.400 0.032 0.000 2.350 190 D HA 0.154 4.793 4.640 -0.001 0.000 0.213 190 D C 1.604 177.917 176.300 0.023 0.000 1.031 190 D CA 0.482 54.500 54.000 0.030 0.000 0.861 190 D CB -0.099 40.716 40.800 0.025 0.000 0.926 190 D HN 0.473 nan 8.370 nan 0.000 0.520 191 G N 0.533 109.343 108.800 0.016 0.000 2.599 191 G HA2 0.382 4.341 3.960 -0.001 0.000 0.264 191 G HA3 0.382 4.341 3.960 -0.001 0.000 0.264 191 G C -2.074 172.828 174.900 0.004 0.000 1.200 191 G CA -0.897 44.207 45.100 0.006 0.000 0.896 191 G HN 0.071 nan 8.290 nan 0.000 0.536 192 P HA 0.321 nan 4.420 nan 0.000 0.269 192 P C -0.239 177.047 177.300 -0.023 0.000 1.215 192 P CA -0.193 62.904 63.100 -0.004 0.000 0.780 192 P CB 1.146 32.840 31.700 -0.009 0.000 0.898 193 V N -0.897 119.008 119.914 -0.014 0.000 3.078 193 V HA 0.481 4.600 4.120 -0.001 0.000 0.311 193 V C -0.375 175.716 176.094 -0.006 0.000 1.138 193 V CA -1.299 60.971 62.300 -0.050 0.000 1.007 193 V CB 1.669 33.446 31.823 -0.076 0.000 1.045 193 V HN 0.269 nan 8.190 nan 0.000 0.432 194 L N 2.990 124.186 121.223 -0.044 0.000 2.361 194 L HA 0.451 4.791 4.340 -0.001 0.000 0.278 194 L C -0.554 176.381 176.870 0.108 0.000 1.113 194 L CA -0.058 54.775 54.840 -0.011 0.000 0.849 194 L CB 0.583 42.586 42.059 -0.094 0.000 1.155 194 L HN 0.496 nan 8.230 nan 0.000 0.452 195 L N 6.288 127.568 121.223 0.096 0.000 2.280 195 L HA 0.491 4.831 4.340 -0.001 0.000 0.287 195 L C -2.034 174.911 176.870 0.124 0.000 1.023 195 L CA -1.835 53.066 54.840 0.102 0.000 0.819 195 L CB 1.451 43.550 42.059 0.066 0.000 1.212 195 L HN 0.413 nan 8.230 nan 0.000 0.420 196 P HA 0.215 nan 4.420 nan 0.000 0.281 196 P C -1.006 176.339 177.300 0.076 0.000 1.249 196 P CA -0.625 62.604 63.100 0.215 0.000 0.810 196 P CB 1.030 32.889 31.700 0.266 0.000 1.008 197 D N 1.100 121.396 120.400 -0.174 0.000 2.419 197 D HA 0.018 4.657 4.640 -0.001 0.000 0.236 197 D C 0.372 176.669 176.300 -0.004 0.000 1.165 197 D CA 0.530 54.408 54.000 -0.203 0.000 0.882 197 D CB -0.062 40.467 40.800 -0.452 0.000 1.201 197 D HN 0.244 nan 8.370 nan 0.000 0.443 198 N N 2.499 121.223 118.700 0.041 0.000 2.292 198 N HA 0.001 4.740 4.740 -0.001 0.000 0.258 198 N C 0.274 175.892 175.510 0.181 0.000 1.261 198 N CA 0.660 53.772 53.050 0.104 0.000 0.845 198 N CB 0.134 38.673 38.487 0.087 0.000 1.064 198 N HN 0.520 nan 8.380 nan 0.000 0.471 199 H N -0.767 118.348 119.070 0.075 0.000 2.917 199 H HA 0.428 4.983 4.556 -0.003 0.000 0.269 199 H C -1.245 174.157 175.328 0.123 0.000 1.488 199 H CA -0.844 55.228 56.048 0.041 0.000 1.173 199 H CB 0.725 30.444 29.762 -0.071 0.000 1.868 199 H HN 0.520 nan 8.280 nan 0.000 0.600 200 Y N -0.635 119.583 120.300 -0.135 0.000 2.655 200 Y HA 0.717 5.266 4.550 -0.002 0.000 0.336 200 Y C -1.868 173.902 175.900 -0.217 0.000 1.154 200 Y CA -1.452 56.438 58.100 -0.350 0.000 1.055 200 Y CB 1.531 39.649 38.460 -0.571 0.000 1.295 200 Y HN 0.540 nan 8.280 nan 0.000 0.465 201 L N 2.358 123.548 121.223 -0.055 0.000 2.341 201 L HA 0.576 4.915 4.340 -0.001 0.000 0.278 201 L C -0.761 176.143 176.870 0.056 0.000 1.005 201 L CA -0.985 53.793 54.840 -0.103 0.000 0.818 201 L CB 2.300 44.322 42.059 -0.062 0.000 1.259 201 L HN 0.780 nan 8.230 nan 0.000 0.418 202 S N 2.090 117.791 115.700 0.001 0.000 2.438 202 S HA 0.519 4.988 4.470 -0.001 0.000 0.293 202 S C -0.924 173.657 174.600 -0.032 0.000 1.141 202 S CA -0.439 57.807 58.200 0.076 0.000 1.080 202 S CB 0.541 63.802 63.200 0.102 0.000 0.978 202 S HN 0.248 nan 8.310 nan 0.000 0.479 203 Y N 1.773 122.070 120.300 -0.005 0.000 2.352 203 Y HA 0.474 5.021 4.550 -0.005 0.000 0.339 203 Y C 0.196 176.133 175.900 0.062 0.000 0.992 203 Y CA -0.621 57.488 58.100 0.014 0.000 1.100 203 Y CB 1.531 39.978 38.460 -0.021 0.000 1.192 203 Y HN 0.512 nan 8.280 nan 0.000 0.458 204 Q N 1.658 121.584 119.800 0.211 0.000 2.340 204 Q HA 0.636 4.975 4.340 -0.001 0.000 0.268 204 Q C -1.308 174.815 176.000 0.205 0.000 1.031 204 Q CA -0.664 55.260 55.803 0.202 0.000 0.804 204 Q CB 2.263 31.119 28.738 0.198 0.000 1.286 204 Q HN 0.532 nan 8.270 nan 0.000 0.448 205 S N 0.899 116.704 115.700 0.176 0.000 2.557 205 S HA 0.897 5.366 4.470 -0.001 0.000 0.291 205 S C -1.364 173.289 174.600 0.088 0.000 1.116 205 S CA -0.815 57.430 58.200 0.075 0.000 0.992 205 S CB 1.714 64.827 63.200 -0.145 0.000 1.028 205 S HN 0.614 nan 8.310 nan 0.000 0.484 206 A N 3.439 126.290 122.820 0.052 0.000 2.330 206 A HA 0.790 5.109 4.320 -0.001 0.000 0.313 206 A C -0.971 176.613 177.584 0.000 0.000 1.124 206 A CA -0.631 51.440 52.037 0.056 0.000 0.774 206 A CB 0.612 19.663 19.000 0.084 0.000 1.198 206 A HN 0.786 nan 8.150 nan 0.000 0.465 207 L N 2.703 123.897 121.223 -0.049 0.000 2.322 207 L HA 0.687 5.026 4.340 -0.001 0.000 0.281 207 L C 0.443 177.300 176.870 -0.022 0.000 1.014 207 L CA -0.368 54.368 54.840 -0.173 0.000 0.815 207 L CB 1.779 43.480 42.059 -0.596 0.000 1.247 207 L HN 0.942 nan 8.230 nan 0.000 0.421 208 S N 2.419 118.189 115.700 0.116 0.000 2.794 208 S HA 0.707 5.176 4.470 -0.001 0.000 0.299 208 S C -1.142 173.585 174.600 0.211 0.000 1.179 208 S CA -1.060 57.277 58.200 0.228 0.000 0.838 208 S CB 2.791 66.060 63.200 0.116 0.000 1.206 208 S HN 0.379 nan 8.310 nan 0.000 0.523 209 K N 1.208 121.679 120.400 0.118 0.000 2.378 209 K HA 0.430 4.749 4.320 -0.001 0.000 0.252 209 K C -1.740 174.983 176.600 0.204 0.000 0.931 209 K CA -0.465 55.861 56.287 0.066 0.000 0.794 209 K CB 1.863 34.316 32.500 -0.079 0.000 1.181 209 K HN 0.791 nan 8.250 nan 0.000 0.425 210 D N 3.555 124.220 120.400 0.442 0.000 2.336 210 D HA 0.146 4.785 4.640 -0.001 0.000 0.249 210 D C -1.677 174.653 176.300 0.049 0.000 1.213 210 D CA -1.988 52.079 54.000 0.112 0.000 0.870 210 D CB 1.278 42.017 40.800 -0.101 0.000 1.076 210 D HN 0.064 nan 8.370 nan 0.000 0.483 211 P HA -0.043 nan 4.420 nan 0.000 0.222 211 P C 0.318 177.610 177.300 -0.012 0.000 1.147 211 P CA 0.674 63.783 63.100 0.015 0.000 0.790 211 P CB 0.311 32.015 31.700 0.008 0.000 0.780 212 N N -0.676 117.998 118.700 -0.043 0.000 2.235 212 N HA 0.031 4.770 4.740 -0.001 0.000 0.209 212 N C 0.143 175.596 175.510 -0.095 0.000 1.122 212 N CA 0.232 53.247 53.050 -0.057 0.000 0.845 212 N CB 0.152 38.608 38.487 -0.053 0.000 1.004 212 N HN 0.191 nan 8.380 nan 0.000 0.499 213 E N 1.073 121.184 120.200 -0.148 0.000 2.156 213 E HA 0.213 4.562 4.350 -0.001 0.000 0.279 213 E C 0.549 177.083 176.600 -0.109 0.000 0.965 213 E CA -0.336 55.919 56.400 -0.242 0.000 0.789 213 E CB 0.800 30.088 29.700 -0.687 0.000 1.098 213 E HN -0.221 nan 8.360 nan 0.000 0.397 214 K N 3.305 123.667 120.400 -0.062 0.000 2.356 214 K HA 0.165 4.485 4.320 -0.001 0.000 0.195 214 K C 0.294 176.919 176.600 0.041 0.000 1.037 214 K CA 0.293 56.580 56.287 0.001 0.000 1.014 214 K CB 0.176 32.675 32.500 -0.001 0.000 0.815 214 K HN 0.401 nan 8.250 nan 0.000 0.507 215 R N 1.321 121.840 120.500 0.031 0.000 2.583 215 R HA 0.099 4.438 4.340 -0.001 0.000 0.268 215 R C -0.060 176.373 176.300 0.222 0.000 1.101 215 R CA -0.588 55.571 56.100 0.097 0.000 1.180 215 R CB 0.308 30.655 30.300 0.078 0.000 1.128 215 R HN -0.094 nan 8.270 nan 0.000 0.568 216 D N 1.314 121.871 120.400 0.262 0.000 2.348 216 D HA 0.066 4.705 4.640 -0.001 0.000 0.253 216 D C -0.552 176.056 176.300 0.513 0.000 1.161 216 D CA 0.472 54.696 54.000 0.374 0.000 0.876 216 D CB 0.403 41.419 40.800 0.359 0.000 1.160 216 D HN 0.557 nan 8.370 nan 0.000 0.459 217 H N 1.528 120.627 119.070 0.047 0.000 2.902 217 H HA 0.511 5.067 4.556 -0.001 0.000 0.297 217 H C -1.730 172.957 175.328 -1.069 0.000 1.406 217 H CA -1.063 54.707 56.048 -0.462 0.000 1.134 217 H CB 0.901 30.543 29.762 -0.200 0.000 1.833 217 H HN 0.434 nan 8.280 nan 0.000 0.527 218 M N 2.243 121.306 119.600 -0.895 0.000 2.294 218 M HA 0.365 4.844 4.480 -0.001 0.000 0.280 218 M C -2.212 174.029 176.300 -0.098 0.000 1.085 218 M CA -0.636 54.294 55.300 -0.616 0.000 0.969 218 M CB 1.952 34.141 32.600 -0.684 0.000 1.770 218 M HN 0.389 nan 8.290 nan 0.000 0.485 219 V N 5.178 125.096 119.914 0.007 0.000 2.394 219 V HA 0.575 4.694 4.120 -0.001 0.000 0.282 219 V C -0.887 175.235 176.094 0.047 0.000 1.031 219 V CA -0.683 61.636 62.300 0.032 0.000 0.881 219 V CB 1.555 33.405 31.823 0.045 0.000 0.982 219 V HN 0.727 nan 8.190 nan 0.000 0.451 220 L N 6.759 128.018 121.223 0.060 0.000 2.356 220 L HA 0.760 5.099 4.340 -0.001 0.000 0.277 220 L C -1.166 175.696 176.870 -0.012 0.000 0.996 220 L CA -0.469 54.412 54.840 0.069 0.000 0.822 220 L CB 1.642 43.850 42.059 0.248 0.000 1.256 220 L HN 0.591 nan 8.230 nan 0.000 0.413 221 L N 4.407 125.607 121.223 -0.039 0.000 2.349 221 L HA 0.625 4.965 4.340 -0.001 0.000 0.278 221 L C -0.955 175.836 176.870 -0.130 0.000 0.996 221 L CA 0.094 54.863 54.840 -0.118 0.000 0.825 221 L CB 1.567 43.585 42.059 -0.069 0.000 1.243 221 L HN 0.765 nan 8.230 nan 0.000 0.412 222 E N 4.015 124.067 120.200 -0.246 0.000 2.222 222 E HA 0.521 4.870 4.350 -0.001 0.000 0.267 222 E C -1.705 174.622 176.600 -0.455 0.000 0.884 222 E CA -0.554 55.748 56.400 -0.164 0.000 0.764 222 E CB 1.903 31.587 29.700 -0.026 0.000 1.169 222 E HN 0.470 nan 8.360 nan 0.000 0.413 223 F N 1.555 121.484 119.950 -0.035 0.000 2.507 223 F HA 0.470 4.998 4.527 0.002 0.000 0.325 223 F C -0.497 175.188 175.800 -0.191 0.000 1.116 223 F CA -0.774 57.183 58.000 -0.071 0.000 0.930 223 F CB 1.733 40.714 39.000 -0.032 0.000 1.146 223 F HN 0.088 nan 8.300 nan 0.000 0.447 224 V N 2.139 121.995 119.914 -0.098 0.000 2.623 224 V HA 0.576 4.695 4.120 -0.001 0.000 0.304 224 V C -0.768 175.187 176.094 -0.233 0.000 1.054 224 V CA -0.657 61.404 62.300 -0.398 0.000 0.882 224 V CB 2.125 33.505 31.823 -0.739 0.000 1.002 224 V HN 0.787 nan 8.190 nan 0.000 0.424 225 T N 3.585 117.993 114.554 -0.242 0.000 2.879 225 T HA 0.687 5.037 4.350 -0.001 0.000 0.290 225 T C 0.112 174.611 174.700 -0.335 0.000 0.993 225 T CA -0.283 61.682 62.100 -0.225 0.000 0.975 225 T CB 1.749 70.541 68.868 -0.128 0.000 0.981 225 T HN 0.987 nan 8.240 nan 0.000 0.439 226 A N 2.529 125.038 122.820 -0.518 0.000 2.462 226 A HA 0.791 5.110 4.320 -0.001 0.000 0.243 226 A C 0.443 177.724 177.584 -0.504 0.000 1.076 226 A CA -0.118 51.527 52.037 -0.653 0.000 0.773 226 A CB -0.063 18.118 19.000 -1.366 0.000 1.010 226 A HN 1.231 nan 8.150 nan 0.000 0.493 227 A N 0.273 122.704 122.820 -0.647 0.000 2.529 227 A HA 0.825 5.144 4.320 -0.001 0.000 0.296 227 A C 0.613 177.794 177.584 -0.670 0.000 1.205 227 A CA -0.036 51.622 52.037 -0.632 0.000 0.671 227 A CB 0.223 18.832 19.000 -0.652 0.000 1.301 227 A HN 2.633 nan 8.150 nan 0.000 0.450 228 G N -1.372 107.246 108.800 -0.304 0.000 2.163 228 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.213 228 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.213 228 G C -0.201 174.743 174.900 0.073 0.000 0.991 228 G CA 0.206 45.301 45.100 -0.008 0.000 0.653 228 G HN 1.113 nan 8.290 nan 0.000 0.518 229 I N 2.735 123.339 120.570 0.057 0.000 2.495 229 I HA 0.302 4.471 4.170 -0.001 0.000 0.277 229 I C 1.074 177.321 176.117 0.216 0.000 1.045 229 I CA -0.259 61.105 61.300 0.106 0.000 1.135 229 I CB 1.313 39.350 38.000 0.062 0.000 1.241 229 I HN 0.272 nan 8.210 nan 0.000 0.469 230 T N 0.000 114.632 114.554 0.130 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 230 T CA 0.000 62.122 62.100 0.036 0.000 1.349 230 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658