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 3dqu_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 -0.033 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 -0.047 0.000 0.688 -1 P HA -0.097 nan 4.420 nan 0.000 0.223 -1 P C 1.356 178.637 177.300 -0.032 0.000 1.144 -1 P CA 0.737 63.820 63.100 -0.028 0.000 0.783 -1 P CB 0.232 31.918 31.700 -0.024 0.000 0.771 0 M N -0.794 118.783 119.600 -0.038 0.000 2.155 0 M HA -0.027 4.452 4.480 -0.001 0.000 0.258 0 M C 1.796 178.064 176.300 -0.053 0.000 1.092 0 M CA 1.688 56.961 55.300 -0.046 0.000 1.153 0 M CB -1.241 31.330 32.600 -0.050 0.000 1.316 0 M HN -0.340 nan 8.290 nan 0.000 0.431 1 V N 0.738 120.614 119.914 -0.063 0.000 3.025 1 V HA -0.262 3.857 4.120 -0.001 0.000 0.269 1 V C 2.489 178.557 176.094 -0.043 0.000 1.159 1 V CA 1.941 64.200 62.300 -0.068 0.000 1.171 1 V CB -1.456 30.318 31.823 -0.082 0.000 0.762 1 V HN 0.787 nan 8.190 nan 0.000 0.530 2 S N -1.055 114.625 115.700 -0.034 0.000 2.412 2 S HA -0.091 4.378 4.470 -0.001 0.000 0.223 2 S C 2.028 176.616 174.600 -0.020 0.000 1.048 2 S CA 1.162 59.348 58.200 -0.024 0.000 0.954 2 S CB -0.030 63.155 63.200 -0.025 0.000 0.840 2 S HN 0.655 nan 8.310 nan 0.000 0.503 3 K N 0.442 120.826 120.400 -0.027 0.000 1.969 3 K HA -0.070 4.249 4.320 -0.001 0.000 0.216 3 K C 2.141 178.729 176.600 -0.019 0.000 1.048 3 K CA 1.770 58.036 56.287 -0.033 0.000 0.948 3 K CB -1.124 31.355 32.500 -0.036 0.000 0.726 3 K HN 0.398 nan 8.250 nan 0.000 0.442 4 G N 0.940 109.751 108.800 0.018 0.000 2.418 4 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 4 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 4 G C 1.415 176.452 174.900 0.230 0.000 1.158 4 G CA 0.870 46.042 45.100 0.119 0.000 0.771 4 G HN 0.554 nan 8.290 nan 0.000 0.545 5 E N 0.319 120.592 120.200 0.122 0.000 2.049 5 E HA -0.210 4.140 4.350 -0.001 0.000 0.198 5 E C 2.306 178.985 176.600 0.132 0.000 1.007 5 E CA 1.366 57.842 56.400 0.127 0.000 0.809 5 E CB -0.198 29.523 29.700 0.033 0.000 0.749 5 E HN 0.587 nan 8.360 nan 0.000 0.450 6 E N 0.024 120.249 120.200 0.042 0.000 2.204 6 E HA -0.158 4.192 4.350 -0.001 0.000 0.195 6 E C 2.186 178.754 176.600 -0.053 0.000 0.990 6 E CA 0.467 56.864 56.400 -0.005 0.000 0.821 6 E CB 0.004 29.681 29.700 -0.039 0.000 0.750 6 E HN 0.298 nan 8.360 nan 0.000 0.477 7 L N -0.637 120.520 121.223 -0.109 0.000 2.275 7 L HA -0.111 4.228 4.340 -0.001 0.000 0.215 7 L C 1.076 177.692 176.870 -0.422 0.000 1.119 7 L CA 0.739 55.347 54.840 -0.387 0.000 0.790 7 L CB 0.053 41.737 42.059 -0.625 0.000 0.919 7 L HN 0.151 nan 8.230 nan 0.000 0.443 8 F N -1.938 118.035 119.950 0.040 0.000 2.688 8 F HA 0.039 4.565 4.527 -0.002 0.000 0.310 8 F C 2.215 178.078 175.800 0.105 0.000 1.098 8 F CA 0.182 58.244 58.000 0.104 0.000 1.228 8 F CB -0.096 38.934 39.000 0.050 0.000 1.042 8 F HN -0.015 nan 8.300 nan 0.000 0.557 9 T N -2.480 112.181 114.554 0.179 0.000 2.962 9 T HA 0.155 4.505 4.350 -0.001 0.000 0.270 9 T C 1.258 176.040 174.700 0.137 0.000 1.088 9 T CA 0.981 63.158 62.100 0.127 0.000 1.127 9 T CB -0.283 68.626 68.868 0.068 0.000 0.883 9 T HN 0.212 nan 8.240 nan 0.000 0.493 10 G N 0.314 109.205 108.800 0.152 0.000 3.217 10 G HA2 0.566 4.526 3.960 -0.001 0.000 0.213 10 G HA3 0.566 4.526 3.960 -0.001 0.000 0.213 10 G C -1.175 173.842 174.900 0.196 0.000 1.294 10 G CA -0.719 44.474 45.100 0.156 0.000 0.987 10 G HN 0.215 nan 8.290 nan 0.000 0.584 11 V N 0.375 120.379 119.914 0.150 0.000 2.461 11 V HA 0.423 4.543 4.120 -0.001 0.000 0.275 11 V C -0.193 175.978 176.094 0.128 0.000 1.047 11 V CA -0.321 62.057 62.300 0.131 0.000 0.955 11 V CB 1.026 32.891 31.823 0.071 0.000 0.988 11 V HN 0.368 nan 8.190 nan 0.000 0.471 12 V N 7.777 127.789 119.914 0.163 0.000 2.487 12 V HA 0.403 4.522 4.120 -0.001 0.000 0.298 12 V C -2.244 173.904 176.094 0.089 0.000 1.028 12 V CA -1.956 60.468 62.300 0.206 0.000 0.860 12 V CB 2.088 34.179 31.823 0.448 0.000 0.991 12 V HN 0.733 nan 8.190 nan 0.000 0.427 13 P HA 0.349 nan 4.420 nan 0.000 0.271 13 P C -0.825 176.480 177.300 0.009 0.000 1.218 13 P CA 0.133 63.236 63.100 0.006 0.000 0.780 13 P CB 0.913 32.621 31.700 0.014 0.000 0.901 14 I N 2.191 122.731 120.570 -0.051 0.000 2.545 14 I HA 0.396 4.565 4.170 -0.001 0.000 0.292 14 I C -0.534 175.551 176.117 -0.054 0.000 1.040 14 I CA -1.061 60.215 61.300 -0.041 0.000 1.068 14 I CB 2.119 40.062 38.000 -0.095 0.000 1.251 14 I HN 0.125 nan 8.210 nan 0.000 0.424 15 L N 6.921 128.132 121.223 -0.020 0.000 2.385 15 L HA 0.688 5.027 4.340 -0.001 0.000 0.273 15 L C -0.980 175.908 176.870 0.030 0.000 0.990 15 L CA -0.538 54.292 54.840 -0.016 0.000 0.821 15 L CB 1.990 44.047 42.059 -0.005 0.000 1.279 15 L HN 0.296 nan 8.230 nan 0.000 0.412 16 V N 4.029 123.972 119.914 0.048 0.000 2.588 16 V HA 0.671 4.791 4.120 -0.001 0.000 0.304 16 V C -0.825 175.363 176.094 0.156 0.000 1.042 16 V CA -0.695 61.696 62.300 0.152 0.000 0.877 16 V CB 1.902 33.910 31.823 0.308 0.000 0.996 16 V HN 0.686 nan 8.190 nan 0.000 0.425 17 E N 4.231 124.530 120.200 0.167 0.000 2.256 17 E HA 0.595 4.944 4.350 -0.001 0.000 0.268 17 E C -1.327 175.376 176.600 0.172 0.000 0.877 17 E CA -0.575 55.914 56.400 0.148 0.000 0.757 17 E CB 3.276 33.028 29.700 0.087 0.000 1.183 17 E HN 0.600 nan 8.360 nan 0.000 0.418 18 L N 2.285 123.620 121.223 0.187 0.000 2.406 18 L HA 0.442 4.782 4.340 -0.001 0.000 0.272 18 L C -1.335 175.532 176.870 -0.005 0.000 0.980 18 L CA -0.596 54.327 54.840 0.138 0.000 0.831 18 L CB 1.480 43.724 42.059 0.309 0.000 1.253 18 L HN 0.214 nan 8.230 nan 0.000 0.406 19 D N 4.012 124.356 120.400 -0.094 0.000 2.329 19 D HA 0.588 5.227 4.640 -0.001 0.000 0.232 19 D C -0.146 175.924 176.300 -0.384 0.000 1.088 19 D CA 0.131 54.008 54.000 -0.204 0.000 0.835 19 D CB 2.028 42.753 40.800 -0.124 0.000 1.078 19 D HN 0.698 nan 8.370 nan 0.000 0.495 20 G N 1.007 109.352 108.800 -0.758 0.000 2.482 20 G HA2 0.492 4.451 3.960 -0.001 0.000 0.317 20 G HA3 0.492 4.451 3.960 -0.001 0.000 0.317 20 G C -1.272 173.133 174.900 -0.826 0.000 1.241 20 G CA -0.513 43.887 45.100 -1.168 0.000 0.967 20 G HN 0.288 nan 8.290 nan 0.000 0.482 21 D N 0.964 121.131 120.400 -0.388 0.000 2.470 21 D HA 0.307 4.946 4.640 -0.001 0.000 0.233 21 D C -1.282 175.047 176.300 0.048 0.000 1.372 21 D CA -0.269 53.678 54.000 -0.089 0.000 0.994 21 D CB 1.823 42.576 40.800 -0.078 0.000 1.377 21 D HN 0.178 nan 8.370 nan 0.000 0.586 22 V N 4.573 124.604 119.914 0.195 0.000 2.350 22 V HA 0.316 4.435 4.120 -0.001 0.000 0.285 22 V C 0.305 176.532 176.094 0.221 0.000 1.014 22 V CA -0.759 61.637 62.300 0.161 0.000 0.831 22 V CB 0.962 32.779 31.823 -0.009 0.000 1.000 22 V HN 0.669 nan 8.190 nan 0.000 0.433 23 N N 4.107 122.943 118.700 0.227 0.000 2.721 23 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 23 N C 1.215 176.768 175.510 0.071 0.000 1.072 23 N CA 1.698 54.868 53.050 0.201 0.000 0.710 23 N CB -1.069 37.592 38.487 0.288 0.000 0.993 23 N HN 1.423 nan 8.380 nan 0.000 0.547 24 G N -1.602 107.220 108.800 0.036 0.000 2.189 24 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.267 24 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.267 24 G C -0.210 174.615 174.900 -0.125 0.000 0.975 24 G CA 0.513 45.580 45.100 -0.056 0.000 0.644 24 G HN 0.725 nan 8.290 nan 0.000 0.537 25 H N 1.347 120.448 119.070 0.051 0.000 3.015 25 H HA 0.308 4.863 4.556 -0.002 0.000 0.268 25 H C 0.590 176.016 175.328 0.164 0.000 1.113 25 H CA 0.301 56.391 56.048 0.071 0.000 1.479 25 H CB 0.504 30.281 29.762 0.025 0.000 1.493 25 H HN 0.345 nan 8.280 nan 0.000 0.486 26 K N 3.636 124.157 120.400 0.201 0.000 2.143 26 K HA 0.408 4.727 4.320 -0.001 0.000 0.272 26 K C -0.507 176.256 176.600 0.271 0.000 1.001 26 K CA -0.458 55.912 56.287 0.138 0.000 0.915 26 K CB 1.121 33.635 32.500 0.023 0.000 1.047 26 K HN 0.408 nan 8.250 nan 0.000 0.458 27 F N -2.465 117.471 119.950 -0.023 0.000 2.703 27 F HA 0.487 5.019 4.527 0.009 0.000 0.308 27 F C -1.197 174.600 175.800 -0.004 0.000 1.126 27 F CA -1.009 56.979 58.000 -0.020 0.000 0.959 27 F CB 1.220 40.184 39.000 -0.059 0.000 1.297 27 F HN 0.228 nan 8.300 nan 0.000 0.441 28 S N 1.284 117.049 115.700 0.108 0.000 2.513 28 S HA 0.871 5.340 4.470 -0.001 0.000 0.299 28 S C -1.185 173.550 174.600 0.226 0.000 1.087 28 S CA -0.750 57.495 58.200 0.075 0.000 1.012 28 S CB 2.055 65.287 63.200 0.054 0.000 1.044 28 S HN 0.632 nan 8.310 nan 0.000 0.485 29 V N 1.994 122.059 119.914 0.253 0.000 2.789 29 V HA 0.625 4.745 4.120 -0.001 0.000 0.311 29 V C -0.442 175.804 176.094 0.255 0.000 1.073 29 V CA -0.653 61.850 62.300 0.339 0.000 0.921 29 V CB 2.341 34.484 31.823 0.534 0.000 1.009 29 V HN 0.860 nan 8.190 nan 0.000 0.426 30 S N 1.652 117.479 115.700 0.211 0.000 2.482 30 S HA 0.852 5.322 4.470 -0.001 0.000 0.303 30 S C 0.107 174.753 174.600 0.076 0.000 1.091 30 S CA -0.468 57.809 58.200 0.128 0.000 1.057 30 S CB 1.842 65.085 63.200 0.072 0.000 1.031 30 S HN 1.149 nan 8.310 nan 0.000 0.485 31 G N 1.346 110.143 108.800 -0.005 0.000 2.519 31 G HA2 0.723 4.683 3.960 -0.001 0.000 0.307 31 G HA3 0.723 4.683 3.960 -0.001 0.000 0.307 31 G C -1.486 173.239 174.900 -0.292 0.000 1.266 31 G CA -0.670 44.230 45.100 -0.334 0.000 0.970 31 G HN 0.592 nan 8.290 nan 0.000 0.481 32 E N -0.706 119.256 120.200 -0.397 0.000 2.383 32 E HA 0.709 5.058 4.350 -0.001 0.000 0.275 32 E C -0.033 176.384 176.600 -0.306 0.000 0.918 32 E CA -0.682 55.560 56.400 -0.263 0.000 0.764 32 E CB 2.721 32.314 29.700 -0.178 0.000 1.252 32 E HN 0.964 nan 8.360 nan 0.000 0.449 33 G N 1.125 109.790 108.800 -0.225 0.000 2.512 33 G HA2 0.297 4.256 3.960 -0.001 0.000 0.181 33 G HA3 0.297 4.256 3.960 -0.001 0.000 0.181 33 G C -1.681 173.105 174.900 -0.189 0.000 1.173 33 G CA -0.408 44.560 45.100 -0.219 0.000 0.988 33 G HN 0.616 nan 8.290 nan 0.000 0.485 34 E N -1.108 118.954 120.200 -0.229 0.000 2.380 34 E HA 0.574 4.924 4.350 -0.001 0.000 0.281 34 E C -0.644 175.725 176.600 -0.385 0.000 0.999 34 E CA -0.694 55.562 56.400 -0.240 0.000 0.800 34 E CB 1.566 31.184 29.700 -0.136 0.000 1.228 34 E HN 1.327 nan 8.360 nan 0.000 0.436 35 G N 0.769 109.229 108.800 -0.566 0.000 2.482 35 G HA2 0.502 4.461 3.960 -0.001 0.000 0.317 35 G HA3 0.502 4.461 3.960 -0.001 0.000 0.317 35 G C -1.454 173.359 174.900 -0.144 0.000 1.241 35 G CA -0.466 44.139 45.100 -0.825 0.000 0.967 35 G HN 0.440 nan 8.290 nan 0.000 0.482 36 D N 1.041 121.482 120.400 0.068 0.000 2.363 36 D HA 0.436 5.075 4.640 -0.001 0.000 0.258 36 D C 1.126 177.632 176.300 0.344 0.000 1.259 36 D CA -0.113 54.053 54.000 0.277 0.000 0.921 36 D CB 1.227 42.179 40.800 0.254 0.000 1.201 36 D HN 0.364 nan 8.370 nan 0.000 0.524 37 A N 1.982 125.071 122.820 0.449 0.000 2.019 37 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 37 A C 2.005 179.657 177.584 0.114 0.000 1.164 37 A CA 1.615 53.832 52.037 0.300 0.000 0.644 37 A CB -0.367 18.762 19.000 0.216 0.000 0.805 37 A HN 0.523 nan 8.150 nan 0.000 0.449 38 T N -0.933 113.647 114.554 0.044 0.000 2.699 38 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 38 T C 1.138 175.532 174.700 -0.511 0.000 1.036 38 T CA 2.099 64.023 62.100 -0.293 0.000 1.147 38 T CB -0.446 68.137 68.868 -0.476 0.000 0.862 38 T HN 0.699 nan 8.240 nan 0.000 0.446 39 Y N -0.109 120.266 120.300 0.125 0.000 2.507 39 Y HA 0.463 5.012 4.550 -0.002 0.000 0.254 39 Y C 1.713 177.715 175.900 0.170 0.000 1.171 39 Y CA -0.475 57.707 58.100 0.136 0.000 1.238 39 Y CB -0.043 38.509 38.460 0.154 0.000 1.148 39 Y HN 0.254 nan 8.280 nan 0.000 0.525 40 G N 1.393 110.315 108.800 0.204 0.000 2.198 40 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 40 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 40 G C 0.094 175.049 174.900 0.092 0.000 1.025 40 G CA 0.430 45.614 45.100 0.139 0.000 0.769 40 G HN 0.387 nan 8.290 nan 0.000 0.507 41 K N -0.399 120.041 120.400 0.066 0.000 2.206 41 K HA 0.747 5.066 4.320 -0.001 0.000 0.264 41 K C -0.556 175.888 176.600 -0.260 0.000 0.967 41 K CA -0.987 55.164 56.287 -0.227 0.000 0.844 41 K CB 0.671 33.126 32.500 -0.075 0.000 1.099 41 K HN 0.053 nan 8.250 nan 0.000 0.441 42 L N 2.695 123.691 121.223 -0.379 0.000 2.408 42 L HA 0.458 4.797 4.340 -0.001 0.000 0.268 42 L C -0.885 175.809 176.870 -0.292 0.000 0.986 42 L CA -0.398 54.250 54.840 -0.320 0.000 0.820 42 L CB 2.386 44.309 42.059 -0.228 0.000 1.303 42 L HN 0.649 nan 8.230 nan 0.000 0.411 43 T N 3.784 118.186 114.554 -0.254 0.000 2.840 43 T HA 0.825 5.175 4.350 -0.001 0.000 0.287 43 T C -0.639 173.929 174.700 -0.220 0.000 0.991 43 T CA -0.420 61.557 62.100 -0.205 0.000 0.964 43 T CB 1.013 69.776 68.868 -0.176 0.000 0.954 43 T HN 0.262 nan 8.240 nan 0.000 0.438 44 L N 2.308 123.397 121.223 -0.223 0.000 2.445 44 L HA 0.647 4.986 4.340 -0.001 0.000 0.262 44 L C -0.497 176.100 176.870 -0.455 0.000 0.974 44 L CA -0.890 53.719 54.840 -0.386 0.000 0.822 44 L CB 2.659 44.463 42.059 -0.426 0.000 1.339 44 L HN 0.409 nan 8.230 nan 0.000 0.409 45 K N 1.969 122.008 120.400 -0.602 0.000 2.345 45 K HA 0.653 4.972 4.320 -0.001 0.000 0.255 45 K C -1.822 174.328 176.600 -0.751 0.000 0.934 45 K CA -0.454 55.522 56.287 -0.519 0.000 0.801 45 K CB 1.358 33.701 32.500 -0.261 0.000 1.137 45 K HN 0.324 nan 8.250 nan 0.000 0.424 46 F N 4.234 124.029 119.950 -0.258 0.000 2.469 46 F HA 0.515 5.040 4.527 -0.004 0.000 0.332 46 F C 0.024 175.743 175.800 -0.136 0.000 1.103 46 F CA -0.802 57.032 58.000 -0.276 0.000 0.979 46 F CB 1.433 40.136 39.000 -0.495 0.000 1.137 46 F HN 0.233 nan 8.300 nan 0.000 0.463 47 I N 2.371 123.069 120.570 0.212 0.000 2.436 47 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 47 I C -0.814 175.559 176.117 0.425 0.000 1.010 47 I CA -0.724 60.745 61.300 0.281 0.000 1.098 47 I CB 1.786 39.862 38.000 0.126 0.000 1.266 47 I HN 0.572 nan 8.210 nan 0.000 0.434 48 C N 5.234 124.856 119.300 0.537 0.000 2.540 48 C HA 0.190 4.649 4.460 -0.001 0.000 0.377 48 C C 1.831 176.968 174.990 0.245 0.000 1.274 48 C CA -0.007 59.240 59.018 0.383 0.000 1.718 48 C CB -0.716 27.203 27.740 0.298 0.000 2.391 48 C HN 0.965 nan 8.230 nan 0.000 0.565 49 T N 0.539 115.212 114.554 0.199 0.000 3.081 49 T HA -0.030 4.319 4.350 -0.001 0.000 0.250 49 T C 1.143 175.910 174.700 0.113 0.000 1.100 49 T CA 1.020 63.201 62.100 0.135 0.000 1.038 49 T CB -0.308 68.627 68.868 0.111 0.000 0.962 49 T HN 0.810 nan 8.240 nan 0.000 0.516 50 T N -1.959 112.674 114.554 0.131 0.000 3.069 50 T HA 0.617 4.966 4.350 -0.001 0.000 0.252 50 T C 1.341 176.098 174.700 0.094 0.000 1.053 50 T CA 0.113 62.277 62.100 0.107 0.000 0.964 50 T CB 0.117 69.059 68.868 0.124 0.000 1.005 50 T HN 0.838 nan 8.240 nan 0.000 0.532 51 G N 1.765 110.624 108.800 0.097 0.000 2.659 51 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.214 51 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.214 51 G C -0.883 174.061 174.900 0.075 0.000 1.191 51 G CA -0.531 44.615 45.100 0.077 0.000 1.141 51 G HN 0.570 nan 8.290 nan 0.000 0.581 52 K N 0.625 121.045 120.400 0.034 0.000 2.339 52 K HA 0.514 4.833 4.320 -0.001 0.000 0.286 52 K C -0.007 176.541 176.600 -0.087 0.000 1.050 52 K CA -0.618 55.660 56.287 -0.015 0.000 0.956 52 K CB 0.692 33.169 32.500 -0.039 0.000 0.990 52 K HN 0.517 nan 8.250 nan 0.000 0.475 53 L N 8.238 129.351 121.223 -0.183 0.000 2.418 53 L HA 0.162 4.501 4.340 -0.001 0.000 0.274 53 L C -1.796 174.820 176.870 -0.423 0.000 1.135 53 L CA -1.269 53.289 54.840 -0.470 0.000 0.870 53 L CB 0.903 42.449 42.059 -0.854 0.000 1.154 53 L HN 0.646 nan 8.230 nan 0.000 0.462 54 P HA 0.024 nan 4.420 nan 0.000 0.253 54 P C -0.495 176.438 177.300 -0.612 0.000 1.260 54 P CA 0.384 63.238 63.100 -0.410 0.000 0.800 54 P CB 0.024 31.484 31.700 -0.400 0.000 1.162 55 V N -4.942 114.533 119.914 -0.731 0.000 3.040 55 V HA 0.713 4.833 4.120 -0.001 0.000 0.312 55 V C -3.239 172.510 176.094 -0.575 0.000 1.115 55 V CA -3.362 58.478 62.300 -0.766 0.000 0.998 55 V CB 1.715 33.144 31.823 -0.657 0.000 1.042 55 V HN -0.349 nan 8.190 nan 0.000 0.433 56 P HA 0.210 nan 4.420 nan 0.000 0.271 56 P C 0.037 177.305 177.300 -0.054 0.000 1.220 56 P CA 0.228 63.251 63.100 -0.127 0.000 0.768 56 P CB 0.406 32.056 31.700 -0.083 0.000 0.848 57 W N 4.625 125.990 121.300 0.109 0.000 2.304 57 W HA -0.192 4.467 4.660 -0.002 0.000 0.315 57 W C -0.623 175.970 176.519 0.124 0.000 1.233 57 W CA 1.408 58.852 57.345 0.166 0.000 1.261 57 W CB -2.385 27.273 29.460 0.329 0.000 1.150 57 W HN 0.536 nan 8.180 nan 0.000 0.494 58 P HA -0.213 nan 4.420 nan 0.000 0.219 58 P C 1.608 179.058 177.300 0.250 0.000 1.146 58 P CA 2.885 66.170 63.100 0.309 0.000 0.808 58 P CB -0.569 31.262 31.700 0.217 0.000 0.779 59 T N -3.464 111.107 114.554 0.029 0.000 2.962 59 T HA -0.061 4.288 4.350 -0.001 0.000 0.270 59 T C 1.533 176.431 174.700 0.331 0.000 1.088 59 T CA 0.952 63.120 62.100 0.114 0.000 1.127 59 T CB -1.028 67.844 68.868 0.007 0.000 0.883 59 T HN 0.084 nan 8.240 nan 0.000 0.493 60 L N 0.432 121.744 121.223 0.149 0.000 2.585 60 L HA 0.231 4.570 4.340 -0.001 0.000 0.226 60 L C 2.542 179.297 176.870 -0.190 0.000 1.113 60 L CA -0.132 54.603 54.840 -0.175 0.000 0.876 60 L CB -0.209 41.527 42.059 -0.539 0.000 1.072 60 L HN 0.114 nan 8.230 nan 0.000 0.468 61 V N 0.610 120.592 119.914 0.114 0.000 2.282 61 V HA -0.329 3.791 4.120 -0.001 0.000 0.249 61 V C 2.778 178.901 176.094 0.048 0.000 1.057 61 V CA 2.745 65.084 62.300 0.065 0.000 1.032 61 V CB -1.016 30.705 31.823 -0.170 0.000 0.645 61 V HN 0.676 nan 8.190 nan 0.000 0.447 62 T N -3.411 111.227 114.554 0.141 0.000 2.915 62 T HA -0.173 4.176 4.350 -0.001 0.000 0.269 62 T C 1.700 176.480 174.700 0.133 0.000 1.071 62 T CA 1.825 64.009 62.100 0.139 0.000 1.132 62 T CB -0.502 68.541 68.868 0.293 0.000 0.878 62 T HN 0.472 nan 8.240 nan 0.000 0.479 63 T N 1.239 115.819 114.554 0.044 0.000 2.851 63 T HA 0.245 4.594 4.350 -0.001 0.000 0.262 63 T C 0.468 175.180 174.700 0.020 0.000 1.043 63 T CA 0.335 62.421 62.100 -0.024 0.000 1.140 63 T CB -0.337 68.411 68.868 -0.199 0.000 0.872 63 T HN 0.290 nan 8.240 nan 0.000 0.446 69 M N -0.671 118.915 119.600 -0.023 0.000 2.557 69 M HA -0.093 4.387 4.480 -0.001 0.000 0.259 69 M C 2.174 178.213 176.300 -0.435 0.000 1.086 69 M CA 1.212 56.250 55.300 -0.438 0.000 1.096 69 M CB -0.262 31.587 32.600 -1.253 0.000 1.424 69 M HN 0.831 nan 8.290 nan 0.000 0.488 70 C N -1.084 118.103 119.300 -0.189 0.000 2.437 70 C HA -0.040 4.420 4.460 -0.001 0.000 0.283 70 C C 1.850 176.371 174.990 -0.781 0.000 1.424 70 C CA -0.164 58.616 59.018 -0.397 0.000 1.782 70 C CB -1.936 25.575 27.740 -0.381 0.000 1.833 70 C HN 0.374 nan 8.230 nan 0.000 0.532 71 F N 2.065 121.918 119.950 -0.161 0.000 2.773 71 F HA 0.441 4.967 4.527 -0.003 0.000 0.304 71 F C 1.740 177.486 175.800 -0.090 0.000 1.129 71 F CA 0.103 58.040 58.000 -0.104 0.000 1.378 71 F CB -0.714 38.285 39.000 -0.002 0.000 1.095 71 F HN 0.224 nan 8.300 nan 0.000 0.565 72 A N 0.988 123.810 122.820 0.004 0.000 2.445 72 A HA 0.238 4.557 4.320 -0.001 0.000 0.242 72 A C 0.710 178.333 177.584 0.065 0.000 1.075 72 A CA -0.483 51.545 52.037 -0.016 0.000 0.777 72 A CB 0.128 19.109 19.000 -0.031 0.000 1.013 72 A HN 0.355 nan 8.150 nan 0.000 0.493 73 R N 1.884 122.381 120.500 -0.006 0.000 2.248 73 R HA 0.251 4.590 4.340 -0.001 0.000 0.337 73 R C -1.594 174.685 176.300 -0.035 0.000 1.085 73 R CA -0.026 56.081 56.100 0.011 0.000 0.934 73 R CB -0.042 30.252 30.300 -0.010 0.000 1.034 73 R HN 0.663 nan 8.270 nan 0.000 0.465 74 Y N 6.339 126.591 120.300 -0.080 0.000 2.350 74 Y HA 0.256 4.805 4.550 -0.002 0.000 0.340 74 Y C -1.640 174.192 175.900 -0.113 0.000 1.006 74 Y CA -2.288 55.751 58.100 -0.101 0.000 1.166 74 Y CB 1.006 39.407 38.460 -0.099 0.000 1.168 74 Y HN 0.597 nan 8.280 nan 0.000 0.502 75 P HA -0.107 nan 4.420 nan 0.000 0.266 75 P C 0.532 177.809 177.300 -0.037 0.000 1.186 75 P CA 0.385 63.457 63.100 -0.046 0.000 0.767 75 P CB 0.800 32.445 31.700 -0.093 0.000 0.820 76 D N 1.587 122.000 120.400 0.023 0.000 2.172 76 D HA -0.270 4.369 4.640 -0.001 0.000 0.196 76 D C 1.448 177.767 176.300 0.032 0.000 0.999 76 D CA 1.350 55.366 54.000 0.028 0.000 0.856 76 D CB -0.188 40.641 40.800 0.047 0.000 0.934 76 D HN 0.587 nan 8.370 nan 0.000 0.453 77 H N -0.853 118.231 119.070 0.022 0.000 2.556 77 H HA 0.072 4.628 4.556 -0.001 0.000 0.268 77 H C 1.024 176.388 175.328 0.061 0.000 0.996 77 H CA 0.449 56.514 56.048 0.028 0.000 1.157 77 H CB -0.172 29.605 29.762 0.025 0.000 1.355 77 H HN 0.328 nan 8.280 nan 0.000 0.597 78 M N 0.233 119.637 119.600 -0.326 0.000 2.347 78 M HA 0.146 4.625 4.480 -0.001 0.000 0.324 78 M C 1.364 177.652 176.300 -0.020 0.000 1.028 78 M CA -0.135 55.080 55.300 -0.142 0.000 0.988 78 M CB 0.762 33.209 32.600 -0.255 0.000 1.528 78 M HN 0.005 nan 8.290 nan 0.000 0.550 79 K N 0.829 121.181 120.400 -0.079 0.000 2.211 79 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 79 K C 1.340 177.796 176.600 -0.239 0.000 1.047 79 K CA 1.148 57.353 56.287 -0.135 0.000 0.935 79 K CB -0.045 32.399 32.500 -0.092 0.000 0.728 79 K HN 0.546 nan 8.250 nan 0.000 0.452 80 Q N -0.213 119.398 119.800 -0.315 0.000 2.515 80 Q HA -0.092 4.247 4.340 -0.001 0.000 0.212 80 Q C 0.757 176.425 176.000 -0.553 0.000 0.970 80 Q CA 0.656 56.204 55.803 -0.425 0.000 0.941 80 Q CB 0.122 28.580 28.738 -0.467 0.000 0.998 80 Q HN 0.471 nan 8.270 nan 0.000 0.518 81 H N -0.542 118.418 119.070 -0.183 0.000 2.652 81 H HA 0.102 4.657 4.556 -0.001 0.000 0.274 81 H C -0.166 174.976 175.328 -0.310 0.000 1.021 81 H CA -0.004 55.924 56.048 -0.201 0.000 1.187 81 H CB 0.570 30.167 29.762 -0.274 0.000 1.505 81 H HN 0.099 nan 8.280 nan 0.000 0.530 82 D N 0.916 121.024 120.400 -0.487 0.000 2.522 82 D HA -0.049 4.590 4.640 -0.001 0.000 0.218 82 D C 1.085 177.153 176.300 -0.387 0.000 1.149 82 D CA -0.502 53.009 54.000 -0.814 0.000 0.981 82 D CB -0.450 39.710 40.800 -1.066 0.000 1.041 82 D HN 0.074 nan 8.370 nan 0.000 0.518 83 F N 3.003 122.665 119.950 -0.480 0.000 2.126 83 F HA -0.193 4.333 4.527 -0.002 0.000 0.299 83 F C 1.168 176.703 175.800 -0.441 0.000 1.096 83 F CA 1.473 59.181 58.000 -0.487 0.000 1.255 83 F CB -0.166 38.452 39.000 -0.636 0.000 0.997 83 F HN 0.193 nan 8.300 nan 0.000 0.479 84 F N 1.126 121.013 119.950 -0.104 0.000 2.075 84 F HA -0.151 4.375 4.527 -0.002 0.000 0.297 84 F C 2.394 178.118 175.800 -0.127 0.000 1.113 84 F CA 1.812 59.727 58.000 -0.142 0.000 1.218 84 F CB -1.147 37.835 39.000 -0.030 0.000 0.984 84 F HN -0.143 nan 8.300 nan 0.000 0.472 85 K N 0.256 120.616 120.400 -0.066 0.000 2.097 85 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 85 K C 2.299 178.888 176.600 -0.020 0.000 1.049 85 K CA 1.553 57.803 56.287 -0.062 0.000 0.933 85 K CB -0.480 31.918 32.500 -0.171 0.000 0.717 85 K HN 0.337 nan 8.250 nan 0.000 0.442 86 S N 1.010 116.602 115.700 -0.180 0.000 2.399 86 S HA -0.121 4.348 4.470 -0.001 0.000 0.231 86 S C 2.120 176.603 174.600 -0.195 0.000 1.022 86 S CA 1.056 59.139 58.200 -0.195 0.000 0.983 86 S CB -0.197 62.858 63.200 -0.243 0.000 0.803 86 S HN 0.283 nan 8.310 nan 0.000 0.480 87 A N 1.005 123.658 122.820 -0.279 0.000 2.206 87 A HA 0.385 4.704 4.320 -0.001 0.000 0.211 87 A C 1.035 178.637 177.584 0.030 0.000 1.158 87 A CA 0.222 52.154 52.037 -0.174 0.000 0.761 87 A CB -0.347 18.499 19.000 -0.257 0.000 0.801 87 A HN 0.505 nan 8.150 nan 0.000 0.473 88 M N -0.145 119.524 119.600 0.114 0.000 2.359 88 M HA 0.241 4.720 4.480 -0.001 0.000 0.322 88 M C -1.716 174.643 176.300 0.098 0.000 1.166 88 M CA -2.389 53.038 55.300 0.211 0.000 1.067 88 M CB 0.346 33.220 32.600 0.455 0.000 1.523 88 M HN -0.057 nan 8.290 nan 0.000 0.467 89 P HA -0.016 nan 4.420 nan 0.000 0.236 89 P C 0.382 177.790 177.300 0.180 0.000 1.177 89 P CA 0.982 64.194 63.100 0.187 0.000 0.773 89 P CB 0.255 31.964 31.700 0.015 0.000 0.878 90 E N 0.467 120.724 120.200 0.095 0.000 2.204 90 E HA 0.112 4.461 4.350 -0.001 0.000 0.195 90 E C 1.418 178.056 176.600 0.064 0.000 0.990 90 E CA 1.224 57.666 56.400 0.070 0.000 0.821 90 E CB -0.746 28.983 29.700 0.048 0.000 0.750 90 E HN 0.349 nan 8.360 nan 0.000 0.477 91 G N -0.583 108.260 108.800 0.073 0.000 2.610 91 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.304 91 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.304 91 G C -1.083 173.875 174.900 0.097 0.000 1.309 91 G CA -0.535 44.570 45.100 0.007 0.000 0.906 91 G HN 0.297 nan 8.290 nan 0.000 0.521 92 Y N -3.324 117.048 120.300 0.120 0.000 2.597 92 Y HA 0.756 5.306 4.550 0.000 0.000 0.340 92 Y C -0.237 175.770 175.900 0.178 0.000 1.097 92 Y CA -1.586 56.617 58.100 0.172 0.000 1.037 92 Y CB 1.049 39.677 38.460 0.280 0.000 1.305 92 Y HN 0.772 nan 8.280 nan 0.000 0.463 93 V N 2.668 122.826 119.914 0.407 0.000 2.432 93 V HA 0.335 4.454 4.120 -0.001 0.000 0.275 93 V C -0.476 175.860 176.094 0.404 0.000 1.043 93 V CA -0.390 62.094 62.300 0.306 0.000 0.925 93 V CB 1.175 33.116 31.823 0.196 0.000 0.985 93 V HN 0.826 nan 8.190 nan 0.000 0.466 94 Q N 3.883 123.899 119.800 0.361 0.000 2.341 94 Q HA 0.459 4.798 4.340 -0.001 0.000 0.268 94 Q C -0.772 175.353 176.000 0.209 0.000 1.013 94 Q CA -0.426 55.575 55.803 0.331 0.000 0.798 94 Q CB 1.416 30.395 28.738 0.401 0.000 1.253 94 Q HN 0.792 nan 8.270 nan 0.000 0.457 95 E N 3.064 123.364 120.200 0.166 0.000 2.195 95 E HA 0.562 4.911 4.350 -0.001 0.000 0.271 95 E C -0.892 175.773 176.600 0.109 0.000 0.923 95 E CA -0.757 55.712 56.400 0.116 0.000 0.790 95 E CB 1.826 31.582 29.700 0.093 0.000 1.155 95 E HN 0.425 nan 8.360 nan 0.000 0.402 96 R N 0.839 121.384 120.500 0.076 0.000 2.774 96 R HA 0.521 4.860 4.340 -0.001 0.000 0.272 96 R C -1.128 175.159 176.300 -0.022 0.000 1.000 96 R CA -0.832 55.298 56.100 0.050 0.000 0.906 96 R CB 2.435 32.767 30.300 0.053 0.000 1.227 96 R HN 0.412 nan 8.270 nan 0.000 0.468 97 T N 2.065 116.575 114.554 -0.073 0.000 2.848 97 T HA 0.551 4.900 4.350 -0.001 0.000 0.285 97 T C -0.288 174.194 174.700 -0.363 0.000 0.995 97 T CA -0.523 61.398 62.100 -0.297 0.000 0.970 97 T CB 1.179 69.770 68.868 -0.462 0.000 0.976 97 T HN 0.320 nan 8.240 nan 0.000 0.441 98 I N 3.338 123.604 120.570 -0.507 0.000 2.411 98 I HA 0.408 4.578 4.170 -0.001 0.000 0.284 98 I C -1.067 174.656 176.117 -0.657 0.000 1.012 98 I CA -0.733 60.178 61.300 -0.649 0.000 1.119 98 I CB 1.085 38.606 38.000 -0.799 0.000 1.261 98 I HN 0.542 nan 8.210 nan 0.000 0.448 99 F N 5.919 125.625 119.950 -0.408 0.000 2.361 99 F HA 0.415 4.943 4.527 0.002 0.000 0.364 99 F C -0.089 175.471 175.800 -0.400 0.000 1.120 99 F CA -0.515 57.312 58.000 -0.288 0.000 1.102 99 F CB 0.512 39.434 39.000 -0.130 0.000 1.183 99 F HN 0.233 nan 8.300 nan 0.000 0.476 100 F N 2.978 122.900 119.950 -0.047 0.000 2.438 100 F HA 0.232 4.758 4.527 -0.002 0.000 0.360 100 F C 0.726 176.507 175.800 -0.032 0.000 1.118 100 F CA -0.883 57.090 58.000 -0.045 0.000 1.164 100 F CB 0.503 39.473 39.000 -0.049 0.000 1.131 100 F HN 0.289 nan 8.300 nan 0.000 0.527 101 K N 4.032 124.496 120.400 0.107 0.000 2.511 101 K HA -0.124 4.196 4.320 -0.001 0.000 0.277 101 K C 0.370 177.003 176.600 0.056 0.000 1.025 101 K CA 0.687 57.007 56.287 0.056 0.000 1.112 101 K CB -0.149 32.372 32.500 0.035 0.000 0.859 101 K HN 0.669 nan 8.250 nan 0.000 0.485 102 D N 1.667 122.077 120.400 0.018 0.000 3.012 102 D HA -0.223 4.416 4.640 -0.001 0.000 0.222 102 D C -0.282 176.015 176.300 -0.006 0.000 1.167 102 D CA 1.527 55.530 54.000 0.004 0.000 0.854 102 D CB -0.584 40.222 40.800 0.011 0.000 1.107 102 D HN 0.738 nan 8.370 nan 0.000 0.421 103 D N -1.967 118.417 120.400 -0.026 0.000 3.236 103 D HA 0.531 5.171 4.640 -0.001 0.000 0.325 103 D C 0.592 176.699 176.300 -0.322 0.000 1.352 103 D CA 0.310 54.240 54.000 -0.117 0.000 0.979 103 D CB 0.489 41.276 40.800 -0.022 0.000 1.410 103 D HN -0.001 nan 8.370 nan 0.000 0.588 104 G N -0.795 107.459 108.800 -0.911 0.000 2.535 104 G HA2 0.491 4.451 3.960 -0.001 0.000 0.282 104 G HA3 0.491 4.451 3.960 -0.001 0.000 0.282 104 G C -0.476 173.860 174.900 -0.940 0.000 1.350 104 G CA -0.247 43.976 45.100 -1.462 0.000 1.039 104 G HN 0.669 nan 8.290 nan 0.000 0.509 105 N N -2.807 115.546 118.700 -0.580 0.000 2.284 105 N HA 0.467 5.207 4.740 -0.001 0.000 0.289 105 N C -1.799 173.909 175.510 0.330 0.000 1.179 105 N CA -0.841 52.150 53.050 -0.098 0.000 0.774 105 N CB 1.648 39.977 38.487 -0.264 0.000 1.548 105 N HN 0.311 nan 8.380 nan 0.000 0.473 106 Y N 0.208 120.635 120.300 0.212 0.000 2.342 106 Y HA 0.503 5.055 4.550 0.004 0.000 0.334 106 Y C -0.016 175.844 175.900 -0.067 0.000 1.067 106 Y CA -1.045 57.139 58.100 0.140 0.000 1.128 106 Y CB 1.525 40.087 38.460 0.171 0.000 1.200 106 Y HN 0.435 nan 8.280 nan 0.000 0.464 107 K N 1.897 122.363 120.400 0.112 0.000 2.376 107 K HA 0.562 4.882 4.320 -0.001 0.000 0.257 107 K C -0.698 175.910 176.600 0.013 0.000 0.939 107 K CA -0.721 55.569 56.287 0.005 0.000 0.809 107 K CB 1.980 34.468 32.500 -0.021 0.000 1.121 107 K HN 0.736 nan 8.250 nan 0.000 0.425 108 T N -0.195 114.366 114.554 0.012 0.000 2.893 108 T HA 0.511 4.861 4.350 -0.001 0.000 0.291 108 T C -0.583 174.137 174.700 0.033 0.000 1.028 108 T CA -1.015 61.092 62.100 0.011 0.000 0.995 108 T CB 1.960 70.838 68.868 0.018 0.000 1.051 108 T HN 0.522 nan 8.240 nan 0.000 0.470 109 R N 1.156 121.675 120.500 0.031 0.000 2.502 109 R HA 0.707 5.046 4.340 -0.001 0.000 0.300 109 R C -1.472 174.865 176.300 0.061 0.000 0.984 109 R CA -0.643 55.489 56.100 0.054 0.000 0.882 109 R CB 1.576 31.901 30.300 0.041 0.000 1.180 109 R HN 0.991 nan 8.270 nan 0.000 0.444 110 A N 3.716 126.594 122.820 0.096 0.000 2.386 110 A HA 0.488 4.807 4.320 -0.001 0.000 0.311 110 A C -1.156 176.487 177.584 0.099 0.000 1.068 110 A CA -0.718 51.379 52.037 0.100 0.000 0.743 110 A CB 1.639 20.716 19.000 0.130 0.000 1.258 110 A HN 0.770 nan 8.150 nan 0.000 0.429 111 E N 0.859 121.094 120.200 0.058 0.000 2.158 111 E HA 0.510 4.859 4.350 -0.001 0.000 0.271 111 E C -1.343 175.226 176.600 -0.052 0.000 0.911 111 E CA -0.607 55.804 56.400 0.018 0.000 0.767 111 E CB 2.171 31.884 29.700 0.022 0.000 1.120 111 E HN 0.362 nan 8.360 nan 0.000 0.405 112 V N 4.760 124.553 119.914 -0.201 0.000 2.378 112 V HA 0.440 4.559 4.120 -0.001 0.000 0.288 112 V C -0.201 175.684 176.094 -0.348 0.000 1.016 112 V CA -0.519 61.582 62.300 -0.331 0.000 0.840 112 V CB 0.952 32.417 31.823 -0.598 0.000 0.994 112 V HN 0.679 nan 8.190 nan 0.000 0.431 113 K N 3.403 123.665 120.400 -0.231 0.000 2.615 113 K HA 0.568 4.887 4.320 -0.001 0.000 0.291 113 K C -1.604 174.866 176.600 -0.216 0.000 1.017 113 K CA -0.922 55.270 56.287 -0.157 0.000 0.882 113 K CB 1.400 33.873 32.500 -0.046 0.000 1.522 113 K HN 0.198 nan 8.250 nan 0.000 0.412 114 F N 1.508 121.442 119.950 -0.027 0.000 2.443 114 F HA 0.222 4.749 4.527 -0.000 0.000 0.353 114 F C 0.416 176.205 175.800 -0.019 0.000 1.101 114 F CA 0.159 58.141 58.000 -0.030 0.000 1.226 114 F CB 0.988 39.948 39.000 -0.066 0.000 1.140 114 F HN 0.301 nan 8.300 nan 0.000 0.557 115 E N 2.863 123.149 120.200 0.144 0.000 2.255 115 E HA 0.362 4.711 4.350 -0.001 0.000 0.245 115 E C 0.702 177.371 176.600 0.115 0.000 0.909 115 E CA -0.000 56.459 56.400 0.099 0.000 0.747 115 E CB 1.174 30.903 29.700 0.047 0.000 1.215 115 E HN 0.823 nan 8.360 nan 0.000 0.424 116 G N 4.659 113.521 108.800 0.103 0.000 2.591 116 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.298 116 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.298 116 G C 0.553 175.521 174.900 0.113 0.000 1.195 116 G CA 0.459 45.600 45.100 0.069 0.000 0.989 116 G HN 0.511 nan 8.290 nan 0.000 0.551 117 D N 1.172 121.631 120.400 0.099 0.000 2.349 117 D HA 0.210 4.849 4.640 -0.001 0.000 0.215 117 D C 1.173 177.621 176.300 0.248 0.000 1.016 117 D CA 1.158 55.228 54.000 0.118 0.000 0.870 117 D CB 0.024 40.855 40.800 0.052 0.000 0.917 117 D HN 0.338 nan 8.370 nan 0.000 0.524 118 T N 1.820 116.498 114.554 0.207 0.000 2.806 118 T HA 0.203 4.552 4.350 -0.001 0.000 0.290 118 T C 0.025 174.739 174.700 0.023 0.000 0.966 118 T CA -0.592 61.581 62.100 0.121 0.000 1.060 118 T CB 1.693 70.593 68.868 0.054 0.000 0.927 118 T HN -0.091 nan 8.240 nan 0.000 0.485 119 L N 5.759 126.915 121.223 -0.112 0.000 2.281 119 L HA 0.497 4.836 4.340 -0.001 0.000 0.285 119 L C -0.863 175.927 176.870 -0.132 0.000 1.074 119 L CA -0.198 54.402 54.840 -0.399 0.000 0.817 119 L CB 0.472 42.370 42.059 -0.268 0.000 1.168 119 L HN 0.380 nan 8.230 nan 0.000 0.434 120 V N 5.396 125.218 119.914 -0.153 0.000 2.459 120 V HA 0.407 4.526 4.120 -0.001 0.000 0.295 120 V C -0.098 175.978 176.094 -0.030 0.000 1.029 120 V CA -0.846 61.424 62.300 -0.049 0.000 0.874 120 V CB 1.882 33.687 31.823 -0.030 0.000 0.985 120 V HN 0.784 nan 8.190 nan 0.000 0.438 121 N N 4.048 122.770 118.700 0.038 0.000 2.569 121 N HA 0.377 5.116 4.740 -0.001 0.000 0.254 121 N C -0.654 174.914 175.510 0.098 0.000 1.004 121 N CA -0.500 52.595 53.050 0.075 0.000 0.904 121 N CB 0.977 39.556 38.487 0.152 0.000 1.165 121 N HN 0.590 nan 8.380 nan 0.000 0.513 122 R N 3.391 123.932 120.500 0.068 0.000 2.255 122 R HA 0.540 4.879 4.340 -0.001 0.000 0.326 122 R C -0.453 175.890 176.300 0.071 0.000 0.986 122 R CA -0.535 55.605 56.100 0.067 0.000 0.847 122 R CB 1.095 31.419 30.300 0.041 0.000 1.111 122 R HN 0.492 nan 8.270 nan 0.000 0.452 123 I N 1.986 122.602 120.570 0.077 0.000 2.545 123 I HA 0.272 4.442 4.170 -0.001 0.000 0.292 123 I C -0.478 175.644 176.117 0.007 0.000 1.040 123 I CA -0.809 60.525 61.300 0.057 0.000 1.068 123 I CB 2.354 40.402 38.000 0.080 0.000 1.251 123 I HN 0.461 nan 8.210 nan 0.000 0.424 124 E N 6.285 126.476 120.200 -0.015 0.000 2.199 124 E HA 0.739 5.088 4.350 -0.001 0.000 0.269 124 E C -1.196 175.356 176.600 -0.080 0.000 0.899 124 E CA -0.802 55.563 56.400 -0.058 0.000 0.772 124 E CB 2.962 32.638 29.700 -0.040 0.000 1.155 124 E HN 0.420 nan 8.360 nan 0.000 0.408 125 L N 1.997 123.132 121.223 -0.146 0.000 2.410 125 L HA 0.591 4.930 4.340 -0.001 0.000 0.270 125 L C -1.677 175.098 176.870 -0.158 0.000 0.983 125 L CA -0.887 53.853 54.840 -0.167 0.000 0.822 125 L CB 1.370 43.263 42.059 -0.277 0.000 1.285 125 L HN 0.310 nan 8.230 nan 0.000 0.409 126 K N 3.240 123.596 120.400 -0.073 0.000 2.463 126 K HA 0.736 5.055 4.320 -0.001 0.000 0.255 126 K C -0.422 176.235 176.600 0.095 0.000 0.942 126 K CA -0.352 55.927 56.287 -0.013 0.000 0.814 126 K CB 2.148 34.650 32.500 0.004 0.000 1.122 126 K HN 0.680 nan 8.250 nan 0.000 0.425 127 G N 2.545 111.448 108.800 0.172 0.000 2.432 127 G HA2 0.816 4.775 3.960 -0.001 0.000 0.331 127 G HA3 0.816 4.775 3.960 -0.001 0.000 0.331 127 G C -0.674 174.473 174.900 0.412 0.000 1.170 127 G CA -0.730 44.652 45.100 0.470 0.000 0.943 127 G HN 0.629 nan 8.290 nan 0.000 0.483 128 I N -2.330 118.481 120.570 0.401 0.000 3.095 128 I HA 0.595 4.765 4.170 -0.001 0.000 0.310 128 I C -0.406 175.756 176.117 0.075 0.000 1.196 128 I CA -0.957 60.479 61.300 0.226 0.000 0.985 128 I CB 2.603 40.664 38.000 0.102 0.000 1.250 128 I HN 0.531 nan 8.210 nan 0.000 0.446 129 D N 1.456 121.888 120.400 0.054 0.000 2.945 129 D HA -0.186 4.454 4.640 -0.001 0.000 0.225 129 D C -0.556 175.650 176.300 -0.157 0.000 1.158 129 D CA 1.042 55.013 54.000 -0.050 0.000 0.805 129 D CB -0.652 40.087 40.800 -0.102 0.000 1.098 129 D HN 0.386 nan 8.370 nan 0.000 0.426 130 F N 0.921 120.884 119.950 0.022 0.000 2.418 130 F HA 0.167 4.694 4.527 -0.001 0.000 0.341 130 F C 1.576 177.368 175.800 -0.014 0.000 1.120 130 F CA 0.134 58.126 58.000 -0.014 0.000 1.232 130 F CB 0.596 39.573 39.000 -0.039 0.000 1.175 130 F HN -0.350 nan 8.300 nan 0.000 0.569 131 K N 2.649 123.131 120.400 0.137 0.000 2.312 131 K HA 0.052 4.372 4.320 -0.001 0.000 0.287 131 K C 0.775 177.421 176.600 0.077 0.000 1.062 131 K CA -0.395 55.938 56.287 0.077 0.000 0.934 131 K CB 0.881 33.404 32.500 0.038 0.000 1.027 131 K HN 0.477 nan 8.250 nan 0.000 0.478 132 E N 1.979 122.219 120.200 0.067 0.000 2.164 132 E HA -0.234 4.115 4.350 -0.001 0.000 0.206 132 E C 0.614 177.216 176.600 0.004 0.000 1.032 132 E CA 1.779 58.206 56.400 0.044 0.000 0.832 132 E CB -0.090 29.641 29.700 0.051 0.000 0.742 132 E HN 0.696 nan 8.360 nan 0.000 0.460 133 D N -1.672 118.733 120.400 0.009 0.000 2.538 133 D HA 0.205 4.845 4.640 -0.001 0.000 0.231 133 D C 0.857 177.155 176.300 -0.003 0.000 1.229 133 D CA 0.102 54.102 54.000 -0.000 0.000 0.828 133 D CB -0.361 40.444 40.800 0.009 0.000 1.035 133 D HN 0.062 nan 8.370 nan 0.000 0.495 134 G N 0.209 109.007 108.800 -0.003 0.000 2.508 134 G HA2 0.026 3.986 3.960 -0.001 0.000 0.278 134 G HA3 0.026 3.986 3.960 -0.001 0.000 0.278 134 G C 0.896 175.777 174.900 -0.032 0.000 1.389 134 G CA -0.568 44.531 45.100 -0.001 0.000 1.050 134 G HN -0.008 nan 8.290 nan 0.000 0.522 135 N N -0.940 117.742 118.700 -0.029 0.000 2.453 135 N HA -0.055 4.684 4.740 -0.001 0.000 0.183 135 N C 1.904 177.327 175.510 -0.145 0.000 1.041 135 N CA 0.629 53.648 53.050 -0.052 0.000 0.900 135 N CB 0.072 38.552 38.487 -0.012 0.000 0.961 135 N HN 0.377 nan 8.380 nan 0.000 0.443 136 I N 0.096 120.541 120.570 -0.208 0.000 2.834 136 I HA -0.014 4.155 4.170 -0.001 0.000 0.239 136 I C 2.080 177.887 176.117 -0.517 0.000 1.073 136 I CA 0.307 61.358 61.300 -0.413 0.000 1.459 136 I CB -0.199 37.459 38.000 -0.570 0.000 1.288 136 I HN -0.084 nan 8.210 nan 0.000 0.455 137 L N 0.445 121.428 121.223 -0.401 0.000 2.201 137 L HA -0.067 4.272 4.340 -0.001 0.000 0.212 137 L C 2.062 178.748 176.870 -0.307 0.000 1.105 137 L CA 1.233 55.822 54.840 -0.419 0.000 0.775 137 L CB -0.699 41.205 42.059 -0.258 0.000 0.913 137 L HN 0.416 nan 8.230 nan 0.000 0.440 138 G N -2.990 105.697 108.800 -0.188 0.000 3.141 138 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.218 138 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.218 138 G C 0.235 175.143 174.900 0.013 0.000 1.170 138 G CA -0.292 44.773 45.100 -0.058 0.000 0.769 138 G HN 0.520 nan 8.290 nan 0.000 0.546 139 H N -0.176 118.822 119.070 -0.121 0.000 2.672 139 H HA -0.117 4.437 4.556 -0.002 0.000 0.325 139 H C 0.636 175.932 175.328 -0.052 0.000 1.158 139 H CA 1.257 57.244 56.048 -0.102 0.000 1.134 139 H CB -1.002 28.700 29.762 -0.099 0.000 1.553 139 H HN 0.496 nan 8.280 nan 0.000 0.419 140 K N 0.679 121.094 120.400 0.024 0.000 2.373 140 K HA 0.273 4.592 4.320 -0.001 0.000 0.202 140 K C 0.757 177.383 176.600 0.043 0.000 1.025 140 K CA -0.030 56.278 56.287 0.035 0.000 1.115 140 K CB 1.076 33.587 32.500 0.018 0.000 0.858 140 K HN 0.170 nan 8.250 nan 0.000 0.525 141 L N 2.075 123.322 121.223 0.040 0.000 2.312 141 L HA 0.222 4.561 4.340 -0.001 0.000 0.281 141 L C 0.326 177.265 176.870 0.114 0.000 1.070 141 L CA -0.581 54.295 54.840 0.060 0.000 0.805 141 L CB 0.937 42.995 42.059 -0.001 0.000 1.174 141 L HN 0.092 nan 8.230 nan 0.000 0.434 142 E N 1.110 121.385 120.200 0.124 0.000 2.404 142 E HA -0.064 4.286 4.350 -0.001 0.000 0.261 142 E C -0.935 175.801 176.600 0.227 0.000 1.074 142 E CA -0.066 56.430 56.400 0.160 0.000 0.917 142 E CB 0.609 30.387 29.700 0.130 0.000 0.965 142 E HN 0.349 nan 8.360 nan 0.000 0.433 143 Y N 4.405 124.773 120.300 0.113 0.000 2.667 143 Y HA 0.075 4.623 4.550 -0.002 0.000 0.340 143 Y C -0.715 175.273 175.900 0.148 0.000 1.303 143 Y CA -0.197 57.986 58.100 0.138 0.000 1.769 143 Y CB -0.800 37.724 38.460 0.107 0.000 1.804 143 Y HN 0.502 nan 8.280 nan 0.000 0.451 144 N N 0.646 119.374 118.700 0.047 0.000 3.277 144 N HA 0.390 5.129 4.740 -0.001 0.000 0.278 144 N C -2.323 173.300 175.510 0.189 0.000 1.544 144 N CA -1.040 52.054 53.050 0.073 0.000 0.869 144 N CB 1.307 39.856 38.487 0.103 0.000 1.584 144 N HN 0.113 nan 8.380 nan 0.000 0.564 145 Y N -0.898 119.436 120.300 0.057 0.000 2.474 145 Y HA 0.432 4.981 4.550 -0.001 0.000 0.326 145 Y C -1.484 174.471 175.900 0.092 0.000 1.160 145 Y CA -0.745 57.423 58.100 0.113 0.000 1.056 145 Y CB 1.731 40.252 38.460 0.101 0.000 1.330 145 Y HN 0.578 nan 8.280 nan 0.000 0.447 146 N N 1.791 120.490 118.700 -0.001 0.000 2.489 146 N HA 0.392 5.131 4.740 -0.001 0.000 0.284 146 N C -0.946 174.509 175.510 -0.092 0.000 1.158 146 N CA -0.484 52.513 53.050 -0.088 0.000 0.965 146 N CB 1.809 40.130 38.487 -0.277 0.000 1.195 146 N HN 0.466 nan 8.380 nan 0.000 0.506 147 S N 0.166 115.764 115.700 -0.169 0.000 2.584 147 S HA 0.312 4.781 4.470 -0.001 0.000 0.273 147 S C -0.669 173.747 174.600 -0.308 0.000 1.311 147 S CA -0.229 57.925 58.200 -0.076 0.000 1.034 147 S CB 0.205 63.398 63.200 -0.011 0.000 0.939 147 S HN 0.474 nan 8.310 nan 0.000 0.513 148 H N 0.471 119.585 119.070 0.073 0.000 3.026 148 H HA 0.288 4.843 4.556 -0.001 0.000 0.352 148 H C -0.656 174.654 175.328 -0.030 0.000 1.090 148 H CA -0.578 55.473 56.048 0.005 0.000 1.268 148 H CB 1.075 30.823 29.762 -0.025 0.000 1.816 148 H HN 0.577 nan 8.280 nan 0.000 0.518 149 N N 1.413 120.113 118.700 0.001 0.000 2.530 149 N HA 0.332 5.071 4.740 -0.001 0.000 0.273 149 N C -0.998 174.256 175.510 -0.426 0.000 1.173 149 N CA -0.325 52.586 53.050 -0.232 0.000 0.967 149 N CB 1.459 39.629 38.487 -0.528 0.000 1.109 149 N HN 0.044 nan 8.380 nan 0.000 0.453 150 V N 3.286 122.881 119.914 -0.532 0.000 2.407 150 V HA 0.246 4.366 4.120 -0.001 0.000 0.291 150 V C -1.129 174.666 176.094 -0.498 0.000 1.018 150 V CA -0.625 61.357 62.300 -0.531 0.000 0.842 150 V CB 0.515 31.992 31.823 -0.576 0.000 0.996 150 V HN 0.538 nan 8.190 nan 0.000 0.426 151 Y N 5.145 125.473 120.300 0.047 0.000 2.341 151 Y HA 0.584 5.133 4.550 -0.001 0.000 0.340 151 Y C 0.374 176.278 175.900 0.007 0.000 0.997 151 Y CA -0.563 57.563 58.100 0.043 0.000 1.149 151 Y CB 1.055 39.538 38.460 0.037 0.000 1.171 151 Y HN 0.426 nan 8.280 nan 0.000 0.494 152 I N 5.830 126.397 120.570 -0.004 0.000 2.377 152 I HA 0.473 4.642 4.170 -0.001 0.000 0.293 152 I C -0.162 175.947 176.117 -0.013 0.000 0.987 152 I CA -0.723 60.537 61.300 -0.067 0.000 1.185 152 I CB 1.178 39.011 38.000 -0.278 0.000 1.341 152 I HN 0.616 nan 8.210 nan 0.000 0.455 153 M N 4.376 123.984 119.600 0.014 0.000 2.619 153 M HA 0.820 5.299 4.480 -0.001 0.000 0.297 153 M C -0.816 175.473 176.300 -0.019 0.000 1.229 153 M CA -0.838 54.476 55.300 0.024 0.000 0.860 153 M CB 2.054 34.677 32.600 0.038 0.000 1.741 153 M HN 0.470 nan 8.290 nan 0.000 0.462 154 A N 0.895 123.713 122.820 -0.004 0.000 2.445 154 A HA 0.282 4.601 4.320 -0.001 0.000 0.242 154 A C -0.534 177.026 177.584 -0.040 0.000 1.075 154 A CA 0.051 52.067 52.037 -0.036 0.000 0.777 154 A CB -0.011 18.993 19.000 0.007 0.000 1.013 154 A HN 0.821 nan 8.150 nan 0.000 0.493 155 D N 1.353 121.711 120.400 -0.071 0.000 2.456 155 D HA 0.305 4.944 4.640 -0.001 0.000 0.287 155 D C 0.771 177.055 176.300 -0.027 0.000 1.186 155 D CA -0.279 53.695 54.000 -0.043 0.000 0.916 155 D CB 0.462 41.226 40.800 -0.060 0.000 1.029 155 D HN 0.491 nan 8.370 nan 0.000 0.498 156 K N 0.440 120.836 120.400 -0.006 0.000 2.097 156 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 156 K C 2.066 178.674 176.600 0.014 0.000 1.049 156 K CA 1.279 57.570 56.287 0.008 0.000 0.933 156 K CB 0.142 32.651 32.500 0.015 0.000 0.717 156 K HN 0.444 nan 8.250 nan 0.000 0.442 157 Q N 0.598 120.405 119.800 0.012 0.000 2.369 157 Q HA -0.097 4.242 4.340 -0.001 0.000 0.206 157 Q C 0.804 176.816 176.000 0.019 0.000 0.963 157 Q CA 1.213 57.025 55.803 0.016 0.000 0.894 157 Q CB 0.044 28.790 28.738 0.014 0.000 0.965 157 Q HN 0.175 nan 8.270 nan 0.000 0.475 158 K N 0.363 120.772 120.400 0.015 0.000 2.372 158 K HA 0.082 4.401 4.320 -0.001 0.000 0.200 158 K C -0.088 176.534 176.600 0.037 0.000 1.022 158 K CA 0.180 56.481 56.287 0.024 0.000 1.125 158 K CB 0.299 32.810 32.500 0.017 0.000 0.855 158 K HN 0.120 nan 8.250 nan 0.000 0.524 159 N N 0.431 119.154 118.700 0.037 0.000 2.741 159 N HA -0.168 4.571 4.740 -0.001 0.000 0.251 159 N C -0.344 175.226 175.510 0.101 0.000 1.112 159 N CA 1.151 54.244 53.050 0.070 0.000 0.750 159 N CB -0.950 37.588 38.487 0.086 0.000 1.119 159 N HN 0.465 nan 8.380 nan 0.000 0.561 160 G N -1.094 107.691 108.800 -0.025 0.000 3.107 160 G HA2 0.726 4.686 3.960 -0.001 0.000 0.233 160 G HA3 0.726 4.686 3.960 -0.001 0.000 0.233 160 G C -0.484 174.137 174.900 -0.465 0.000 1.168 160 G CA -0.237 44.702 45.100 -0.268 0.000 0.801 160 G HN 0.618 nan 8.290 nan 0.000 0.605 161 I N -2.898 117.297 120.570 -0.624 0.000 3.145 161 I HA 0.833 5.002 4.170 -0.001 0.000 0.313 161 I C -1.242 174.747 176.117 -0.214 0.000 1.122 161 I CA -1.219 59.811 61.300 -0.450 0.000 0.987 161 I CB 2.617 40.217 38.000 -0.667 0.000 1.236 161 I HN 0.255 nan 8.210 nan 0.000 0.453 162 K N 2.344 122.685 120.400 -0.097 0.000 2.371 162 K HA 0.801 5.120 4.320 -0.001 0.000 0.251 162 K C -1.622 175.008 176.600 0.050 0.000 0.934 162 K CA -0.864 55.424 56.287 0.002 0.000 0.798 162 K CB 2.929 35.449 32.500 0.033 0.000 1.204 162 K HN 0.478 nan 8.250 nan 0.000 0.427 163 V N 1.996 121.975 119.914 0.109 0.000 2.760 163 V HA 0.443 4.562 4.120 -0.001 0.000 0.309 163 V C -0.843 175.358 176.094 0.178 0.000 1.077 163 V CA -0.980 61.425 62.300 0.175 0.000 0.910 163 V CB 1.981 33.947 31.823 0.238 0.000 1.008 163 V HN 0.821 nan 8.190 nan 0.000 0.424 164 N N 3.466 122.295 118.700 0.215 0.000 2.287 164 N HA 0.725 5.465 4.740 -0.001 0.000 0.289 164 N C -1.584 174.081 175.510 0.258 0.000 1.066 164 N CA -0.180 52.891 53.050 0.035 0.000 0.841 164 N CB 2.992 41.462 38.487 -0.027 0.000 1.599 164 N HN 0.636 nan 8.380 nan 0.000 0.476 165 F N -0.455 119.410 119.950 -0.141 0.000 2.807 165 F HA 0.528 5.054 4.527 -0.002 0.000 0.316 165 F C -1.618 174.086 175.800 -0.161 0.000 1.162 165 F CA -1.041 56.904 58.000 -0.091 0.000 0.910 165 F CB 0.881 39.814 39.000 -0.112 0.000 1.314 165 F HN 0.137 nan 8.300 nan 0.000 0.454 166 K N 2.096 122.526 120.400 0.051 0.000 2.292 166 K HA 0.658 4.977 4.320 -0.001 0.000 0.257 166 K C -1.383 175.119 176.600 -0.162 0.000 0.940 166 K CA -0.805 55.433 56.287 -0.082 0.000 0.811 166 K CB 2.166 34.645 32.500 -0.035 0.000 1.120 166 K HN 0.446 nan 8.250 nan 0.000 0.428 167 I N 3.072 123.459 120.570 -0.306 0.000 2.412 167 I HA 0.341 4.511 4.170 -0.001 0.000 0.296 167 I C -0.089 175.790 176.117 -0.397 0.000 0.987 167 I CA -0.768 60.155 61.300 -0.629 0.000 1.180 167 I CB 1.582 39.207 38.000 -0.624 0.000 1.340 167 I HN 0.498 nan 8.210 nan 0.000 0.455 168 R N 5.086 125.450 120.500 -0.227 0.000 2.288 168 R HA 0.396 4.735 4.340 -0.001 0.000 0.326 168 R C -0.742 175.447 176.300 -0.186 0.000 0.959 168 R CA -0.664 55.361 56.100 -0.124 0.000 0.834 168 R CB 1.207 31.519 30.300 0.019 0.000 1.157 168 R HN 0.459 nan 8.270 nan 0.000 0.470 169 H N 2.191 121.257 119.070 -0.007 0.000 2.604 169 H HA 0.165 4.721 4.556 -0.001 0.000 0.306 169 H C -0.142 175.193 175.328 0.012 0.000 1.075 169 H CA -0.706 55.326 56.048 -0.026 0.000 1.357 169 H CB 0.909 30.696 29.762 0.041 0.000 1.426 169 H HN 0.359 nan 8.280 nan 0.000 0.470 170 N N 3.386 122.155 118.700 0.114 0.000 2.411 170 N HA 0.024 4.763 4.740 -0.001 0.000 0.261 170 N C 0.396 175.966 175.510 0.099 0.000 1.248 170 N CA 0.287 53.389 53.050 0.087 0.000 0.885 170 N CB 0.762 39.290 38.487 0.068 0.000 1.062 170 N HN 0.471 nan 8.380 nan 0.000 0.471 171 I N 1.207 121.825 120.570 0.080 0.000 2.566 171 I HA 0.057 4.226 4.170 -0.001 0.000 0.303 171 I C 1.819 177.971 176.117 0.059 0.000 0.983 171 I CA -0.588 60.753 61.300 0.069 0.000 1.235 171 I CB 1.251 39.286 38.000 0.059 0.000 1.386 171 I HN 0.597 nan 8.210 nan 0.000 0.494 172 E N 2.240 122.473 120.200 0.055 0.000 2.268 172 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 172 E C 0.667 177.291 176.600 0.041 0.000 0.995 172 E CA 1.126 57.557 56.400 0.052 0.000 0.836 172 E CB -0.226 29.503 29.700 0.049 0.000 0.763 172 E HN 0.763 nan 8.360 nan 0.000 0.491 173 D N 0.192 120.613 120.400 0.036 0.000 2.349 173 D HA 0.031 4.670 4.640 -0.001 0.000 0.224 173 D C 1.391 177.708 176.300 0.029 0.000 1.029 173 D CA 0.777 54.794 54.000 0.030 0.000 0.879 173 D CB 0.333 41.148 40.800 0.026 0.000 0.906 173 D HN 0.360 nan 8.370 nan 0.000 0.528 174 G N -0.851 107.969 108.800 0.034 0.000 2.194 174 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.236 174 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.236 174 G C 0.474 175.392 174.900 0.030 0.000 0.987 174 G CA 0.334 45.452 45.100 0.031 0.000 0.635 174 G HN 0.604 nan 8.290 nan 0.000 0.520 175 S N -0.858 114.862 115.700 0.032 0.000 2.625 175 S HA 0.760 5.229 4.470 -0.001 0.000 0.262 175 S C 0.534 175.160 174.600 0.042 0.000 1.223 175 S CA 0.489 58.708 58.200 0.033 0.000 0.993 175 S CB 1.123 64.342 63.200 0.031 0.000 1.051 175 S HN 1.704 nan 8.310 nan 0.000 0.562 176 V N 0.634 120.575 119.914 0.044 0.000 2.876 176 V HA 0.730 4.849 4.120 -0.001 0.000 0.312 176 V C -1.152 174.985 176.094 0.071 0.000 1.085 176 V CA -0.978 61.356 62.300 0.057 0.000 0.945 176 V CB 1.506 33.353 31.823 0.041 0.000 1.017 176 V HN 0.780 nan 8.190 nan 0.000 0.428 177 Q N 3.161 123.027 119.800 0.111 0.000 2.372 177 Q HA 0.608 4.947 4.340 -0.001 0.000 0.259 177 Q C -1.191 174.899 176.000 0.150 0.000 0.993 177 Q CA -0.285 55.611 55.803 0.154 0.000 0.854 177 Q CB 1.241 30.109 28.738 0.216 0.000 1.231 177 Q HN 0.890 nan 8.270 nan 0.000 0.462 178 L N 2.861 124.139 121.223 0.091 0.000 2.367 178 L HA 0.616 4.956 4.340 -0.001 0.000 0.275 178 L C -0.152 176.719 176.870 0.002 0.000 1.129 178 L CA -0.639 54.213 54.840 0.019 0.000 0.839 178 L CB 1.038 43.095 42.059 -0.002 0.000 1.133 178 L HN 0.784 nan 8.230 nan 0.000 0.453 179 A N 3.147 125.891 122.820 -0.126 0.000 2.360 179 A HA 0.304 4.623 4.320 -0.001 0.000 0.309 179 A C -0.724 176.720 177.584 -0.233 0.000 1.311 179 A CA -0.645 51.171 52.037 -0.369 0.000 0.805 179 A CB 0.325 19.096 19.000 -0.383 0.000 1.144 179 A HN 0.637 nan 8.150 nan 0.000 0.486 180 D N 1.882 122.154 120.400 -0.214 0.000 2.316 180 D HA 0.261 4.900 4.640 -0.001 0.000 0.245 180 D C -0.700 175.486 176.300 -0.190 0.000 1.171 180 D CA 0.505 54.438 54.000 -0.111 0.000 0.856 180 D CB 0.514 41.359 40.800 0.075 0.000 1.090 180 D HN 0.579 nan 8.370 nan 0.000 0.476 181 H N 2.031 120.717 119.070 -0.640 0.000 2.467 181 H HA 0.312 4.868 4.556 -0.001 0.000 0.326 181 H C -0.765 174.073 175.328 -0.816 0.000 1.094 181 H CA -0.210 55.399 56.048 -0.730 0.000 1.253 181 H CB 0.671 29.597 29.762 -1.393 0.000 1.439 181 H HN 0.297 nan 8.280 nan 0.000 0.479 182 Y N 1.268 121.516 120.300 -0.086 0.000 2.376 182 Y HA 0.366 4.915 4.550 -0.002 0.000 0.340 182 Y C -0.008 175.900 175.900 0.012 0.000 0.965 182 Y CA -0.683 57.421 58.100 0.006 0.000 1.078 182 Y CB 1.823 40.337 38.460 0.090 0.000 1.193 182 Y HN 0.542 nan 8.280 nan 0.000 0.452 183 Q N 2.449 122.347 119.800 0.163 0.000 2.421 183 Q HA 0.590 4.929 4.340 -0.001 0.000 0.280 183 Q C -1.866 174.213 176.000 0.131 0.000 1.085 183 Q CA -0.888 55.007 55.803 0.152 0.000 0.807 183 Q CB 2.601 31.454 28.738 0.191 0.000 1.405 183 Q HN 0.817 nan 8.270 nan 0.000 0.419 184 Q N 1.597 121.465 119.800 0.113 0.000 2.345 184 Q HA 0.493 4.832 4.340 -0.001 0.000 0.275 184 Q C -1.785 174.261 176.000 0.077 0.000 1.063 184 Q CA -0.681 55.162 55.803 0.066 0.000 0.819 184 Q CB 2.246 31.021 28.738 0.062 0.000 1.356 184 Q HN 0.597 nan 8.270 nan 0.000 0.418 185 N N 0.269 118.965 118.700 -0.005 0.000 2.225 185 N HA 0.679 5.419 4.740 -0.001 0.000 0.298 185 N C -1.720 173.792 175.510 0.003 0.000 1.076 185 N CA -0.511 52.564 53.050 0.041 0.000 0.792 185 N CB 2.302 40.752 38.487 -0.061 0.000 1.498 185 N HN 0.554 nan 8.380 nan 0.000 0.474 186 T N -2.072 112.626 114.554 0.239 0.000 2.956 186 T HA 0.615 4.964 4.350 -0.001 0.000 0.312 186 T C -3.154 171.793 174.700 0.412 0.000 1.151 186 T CA -1.886 60.383 62.100 0.281 0.000 1.024 186 T CB 2.036 70.998 68.868 0.158 0.000 1.140 186 T HN 0.095 nan 8.240 nan 0.000 0.473 187 P HA 0.402 nan 4.420 nan 0.000 0.272 187 P C 0.561 177.971 177.300 0.184 0.000 1.223 187 P CA -0.579 62.672 63.100 0.252 0.000 0.784 187 P CB 0.751 32.528 31.700 0.128 0.000 0.923 188 I N 0.130 120.790 120.570 0.149 0.000 2.400 188 I HA 0.025 4.194 4.170 -0.001 0.000 0.248 188 I C 1.636 177.798 176.117 0.075 0.000 1.109 188 I CA 0.984 62.346 61.300 0.104 0.000 1.425 188 I CB -0.646 37.404 38.000 0.084 0.000 1.094 188 I HN 0.422 nan 8.210 nan 0.000 0.425 189 G N -0.333 108.505 108.800 0.063 0.000 2.616 189 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.268 189 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.268 189 G C -0.085 174.841 174.900 0.043 0.000 1.213 189 G CA -0.050 45.076 45.100 0.044 0.000 0.926 189 G HN 0.168 nan 8.290 nan 0.000 0.523 190 D N -1.299 119.120 120.400 0.032 0.000 2.349 190 D HA 0.174 4.813 4.640 -0.001 0.000 0.214 190 D C 1.449 177.762 176.300 0.022 0.000 1.063 190 D CA 0.331 54.349 54.000 0.030 0.000 0.847 190 D CB -0.134 40.681 40.800 0.025 0.000 0.933 190 D HN 0.474 nan 8.370 nan 0.000 0.513 191 G N 0.507 109.316 108.800 0.015 0.000 2.562 191 G HA2 0.435 4.394 3.960 -0.001 0.000 0.275 191 G HA3 0.435 4.394 3.960 -0.001 0.000 0.275 191 G C -2.157 172.742 174.900 -0.000 0.000 1.196 191 G CA -0.925 44.178 45.100 0.004 0.000 0.908 191 G HN 0.082 nan 8.290 nan 0.000 0.524 192 P HA 0.337 nan 4.420 nan 0.000 0.272 192 P C -0.161 177.119 177.300 -0.032 0.000 1.223 192 P CA -0.268 62.826 63.100 -0.010 0.000 0.784 192 P CB 1.208 32.900 31.700 -0.013 0.000 0.923 193 V N -0.801 119.098 119.914 -0.024 0.000 3.102 193 V HA 0.530 4.649 4.120 -0.001 0.000 0.312 193 V C -0.440 175.638 176.094 -0.026 0.000 1.135 193 V CA -1.307 60.950 62.300 -0.071 0.000 1.022 193 V CB 1.575 33.325 31.823 -0.121 0.000 1.056 193 V HN 0.254 nan 8.190 nan 0.000 0.436 194 L N 2.326 123.512 121.223 -0.061 0.000 2.331 194 L HA 0.509 4.848 4.340 -0.001 0.000 0.278 194 L C -0.599 176.331 176.870 0.100 0.000 1.106 194 L CA -0.202 54.623 54.840 -0.025 0.000 0.824 194 L CB 0.932 42.927 42.059 -0.107 0.000 1.142 194 L HN 0.481 nan 8.230 nan 0.000 0.443 195 L N 5.903 127.176 121.223 0.083 0.000 2.316 195 L HA 0.486 4.826 4.340 -0.001 0.000 0.280 195 L C -2.061 174.877 176.870 0.114 0.000 1.006 195 L CA -1.751 53.150 54.840 0.101 0.000 0.836 195 L CB 1.743 43.847 42.059 0.074 0.000 1.221 195 L HN 0.420 nan 8.230 nan 0.000 0.418 196 P HA 0.217 nan 4.420 nan 0.000 0.281 196 P C -1.017 176.423 177.300 0.234 0.000 1.249 196 P CA -0.559 62.721 63.100 0.299 0.000 0.810 196 P CB 1.378 33.272 31.700 0.324 0.000 1.008 197 D N 0.789 121.296 120.400 0.177 0.000 2.371 197 D HA 0.082 4.722 4.640 -0.001 0.000 0.242 197 D C 0.350 176.698 176.300 0.080 0.000 1.218 197 D CA 0.187 54.197 54.000 0.015 0.000 0.945 197 D CB 0.038 40.764 40.800 -0.124 0.000 1.137 197 D HN 0.272 nan 8.370 nan 0.000 0.464 198 N N 1.647 120.398 118.700 0.084 0.000 2.412 198 N HA 0.035 4.775 4.740 -0.001 0.000 0.258 198 N C 0.191 175.821 175.510 0.201 0.000 1.236 198 N CA 0.560 53.689 53.050 0.131 0.000 0.882 198 N CB 0.132 38.679 38.487 0.100 0.000 1.066 198 N HN 0.480 nan 8.380 nan 0.000 0.465 199 H N -0.736 118.388 119.070 0.089 0.000 2.883 199 H HA 0.413 4.969 4.556 -0.001 0.000 0.277 199 H C -1.297 174.131 175.328 0.166 0.000 1.451 199 H CA -0.869 55.221 56.048 0.070 0.000 1.157 199 H CB 0.690 30.404 29.762 -0.080 0.000 1.851 199 H HN 0.525 nan 8.280 nan 0.000 0.566 200 Y N -0.423 119.823 120.300 -0.089 0.000 2.609 200 Y HA 0.711 5.260 4.550 -0.002 0.000 0.342 200 Y C -1.740 174.032 175.900 -0.212 0.000 1.058 200 Y CA -1.455 56.467 58.100 -0.297 0.000 1.055 200 Y CB 1.607 39.764 38.460 -0.506 0.000 1.292 200 Y HN 0.510 nan 8.280 nan 0.000 0.476 201 L N 2.597 123.745 121.223 -0.126 0.000 2.322 201 L HA 0.536 4.876 4.340 -0.001 0.000 0.281 201 L C -0.602 176.294 176.870 0.043 0.000 1.014 201 L CA -0.958 53.797 54.840 -0.143 0.000 0.815 201 L CB 2.051 44.070 42.059 -0.068 0.000 1.247 201 L HN 0.725 nan 8.230 nan 0.000 0.421 202 S N 2.104 117.801 115.700 -0.004 0.000 2.452 202 S HA 0.502 4.971 4.470 -0.001 0.000 0.284 202 S C -0.874 173.714 174.600 -0.020 0.000 1.171 202 S CA -0.349 57.902 58.200 0.085 0.000 1.064 202 S CB 0.382 63.644 63.200 0.103 0.000 0.967 202 S HN 0.241 nan 8.310 nan 0.000 0.484 203 Y N 1.780 122.074 120.300 -0.010 0.000 2.377 203 Y HA 0.491 5.040 4.550 -0.001 0.000 0.339 203 Y C 0.193 176.134 175.900 0.070 0.000 1.011 203 Y CA -0.670 57.438 58.100 0.013 0.000 1.093 203 Y CB 1.619 40.064 38.460 -0.025 0.000 1.201 203 Y HN 0.503 nan 8.280 nan 0.000 0.455 204 Q N 1.449 121.395 119.800 0.244 0.000 2.337 204 Q HA 0.669 5.008 4.340 -0.001 0.000 0.270 204 Q C -1.398 174.741 176.000 0.231 0.000 1.043 204 Q CA -0.682 55.259 55.803 0.229 0.000 0.794 204 Q CB 2.391 31.259 28.738 0.218 0.000 1.281 204 Q HN 0.551 nan 8.270 nan 0.000 0.446 205 S N 0.817 116.640 115.700 0.206 0.000 2.547 205 S HA 0.909 5.378 4.470 -0.001 0.000 0.281 205 S C -1.479 173.188 174.600 0.111 0.000 1.118 205 S CA -0.803 57.456 58.200 0.098 0.000 0.947 205 S CB 1.771 64.917 63.200 -0.090 0.000 1.053 205 S HN 0.613 nan 8.310 nan 0.000 0.482 206 A N 3.218 126.075 122.820 0.062 0.000 2.359 206 A HA 0.768 5.087 4.320 -0.001 0.000 0.303 206 A C -0.966 176.622 177.584 0.006 0.000 1.066 206 A CA -0.655 51.419 52.037 0.061 0.000 0.730 206 A CB 0.597 19.651 19.000 0.089 0.000 1.211 206 A HN 0.764 nan 8.150 nan 0.000 0.439 207 L N 2.405 123.606 121.223 -0.037 0.000 2.309 207 L HA 0.759 5.098 4.340 -0.001 0.000 0.282 207 L C 0.549 177.433 176.870 0.024 0.000 1.036 207 L CA -0.381 54.378 54.840 -0.134 0.000 0.806 207 L CB 1.628 43.350 42.059 -0.562 0.000 1.220 207 L HN 0.908 nan 8.230 nan 0.000 0.429 208 S N 1.438 117.219 115.700 0.135 0.000 2.752 208 S HA 0.682 5.151 4.470 -0.001 0.000 0.284 208 S C -1.264 173.450 174.600 0.189 0.000 1.189 208 S CA -1.149 57.187 58.200 0.226 0.000 0.835 208 S CB 2.483 65.751 63.200 0.115 0.000 1.192 208 S HN 0.381 nan 8.310 nan 0.000 0.506 209 K N 0.887 121.353 120.400 0.110 0.000 2.328 209 K HA 0.528 4.847 4.320 -0.001 0.000 0.246 209 K C -1.629 175.091 176.600 0.200 0.000 0.955 209 K CA -0.520 55.823 56.287 0.093 0.000 0.817 209 K CB 1.723 34.202 32.500 -0.036 0.000 1.208 209 K HN 0.802 nan 8.250 nan 0.000 0.432 210 D N 2.868 123.507 120.400 0.398 0.000 2.317 210 D HA 0.181 4.820 4.640 -0.001 0.000 0.234 210 D C -1.538 174.785 176.300 0.040 0.000 1.112 210 D CA -2.155 51.891 54.000 0.078 0.000 0.840 210 D CB 1.350 42.078 40.800 -0.119 0.000 1.078 210 D HN 0.070 nan 8.370 nan 0.000 0.486 211 P HA -0.071 nan 4.420 nan 0.000 0.222 211 P C 0.363 177.651 177.300 -0.019 0.000 1.147 211 P CA 0.607 63.713 63.100 0.010 0.000 0.790 211 P CB 0.422 32.126 31.700 0.006 0.000 0.780 212 N N -0.180 118.489 118.700 -0.051 0.000 2.336 212 N HA 0.001 4.741 4.740 -0.001 0.000 0.189 212 N C 0.307 175.755 175.510 -0.103 0.000 1.113 212 N CA 0.340 53.351 53.050 -0.065 0.000 0.858 212 N CB 0.106 38.557 38.487 -0.060 0.000 0.970 212 N HN 0.237 nan 8.380 nan 0.000 0.471 213 E N 1.320 121.419 120.200 -0.169 0.000 2.134 213 E HA 0.171 4.521 4.350 -0.001 0.000 0.278 213 E C 0.451 176.967 176.600 -0.140 0.000 0.959 213 E CA -0.306 55.925 56.400 -0.282 0.000 0.783 213 E CB 0.688 29.938 29.700 -0.751 0.000 1.095 213 E HN -0.176 nan 8.360 nan 0.000 0.399 214 K N 3.513 123.872 120.400 -0.068 0.000 2.379 214 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 214 K C 0.235 176.866 176.600 0.051 0.000 1.031 214 K CA 0.091 56.381 56.287 0.006 0.000 1.037 214 K CB 0.271 32.772 32.500 0.001 0.000 0.824 214 K HN 0.364 nan 8.250 nan 0.000 0.516 215 R N 1.557 122.082 120.500 0.040 0.000 2.615 215 R HA 0.071 4.410 4.340 -0.001 0.000 0.270 215 R C -0.084 176.376 176.300 0.267 0.000 1.081 215 R CA -0.506 55.663 56.100 0.114 0.000 1.154 215 R CB 0.368 30.719 30.300 0.085 0.000 1.063 215 R HN -0.069 nan 8.270 nan 0.000 0.519 216 D N 1.941 122.509 120.400 0.281 0.000 2.383 216 D HA 0.021 4.661 4.640 -0.001 0.000 0.252 216 D C -0.569 176.069 176.300 0.562 0.000 1.166 216 D CA 0.617 54.854 54.000 0.395 0.000 0.879 216 D CB 0.380 41.384 40.800 0.340 0.000 1.164 216 D HN 0.529 nan 8.370 nan 0.000 0.462 217 H N 1.570 120.741 119.070 0.167 0.000 2.981 217 H HA 0.503 5.058 4.556 -0.002 0.000 0.327 217 H C -1.669 173.056 175.328 -1.006 0.000 1.342 217 H CA -1.115 54.729 56.048 -0.340 0.000 1.123 217 H CB 0.848 30.511 29.762 -0.166 0.000 1.851 217 H HN 0.434 nan 8.280 nan 0.000 0.531 218 M N 2.108 121.097 119.600 -1.018 0.000 2.322 218 M HA 0.434 4.913 4.480 -0.001 0.000 0.286 218 M C -2.049 174.168 176.300 -0.138 0.000 1.111 218 M CA -0.800 54.111 55.300 -0.648 0.000 0.941 218 M CB 2.219 34.382 32.600 -0.729 0.000 1.671 218 M HN 0.388 nan 8.290 nan 0.000 0.470 219 V N 5.162 125.066 119.914 -0.018 0.000 2.370 219 V HA 0.514 4.633 4.120 -0.001 0.000 0.279 219 V C -0.890 175.219 176.094 0.024 0.000 1.029 219 V CA -0.694 61.609 62.300 0.005 0.000 0.870 219 V CB 1.400 33.238 31.823 0.025 0.000 0.984 219 V HN 0.733 nan 8.190 nan 0.000 0.451 220 L N 6.922 128.164 121.223 0.031 0.000 2.325 220 L HA 0.729 5.068 4.340 -0.001 0.000 0.281 220 L C -0.959 175.900 176.870 -0.020 0.000 1.004 220 L CA -0.409 54.460 54.840 0.047 0.000 0.823 220 L CB 1.561 43.742 42.059 0.203 0.000 1.236 220 L HN 0.633 nan 8.230 nan 0.000 0.415 221 L N 4.535 125.735 121.223 -0.038 0.000 2.313 221 L HA 0.664 5.004 4.340 -0.001 0.000 0.283 221 L C -0.972 175.824 176.870 -0.122 0.000 1.013 221 L CA 0.197 54.973 54.840 -0.106 0.000 0.816 221 L CB 1.559 43.581 42.059 -0.062 0.000 1.236 221 L HN 0.722 nan 8.230 nan 0.000 0.419 222 E N 4.339 124.389 120.200 -0.250 0.000 2.266 222 E HA 0.463 4.813 4.350 -0.001 0.000 0.268 222 E C -1.699 174.612 176.600 -0.482 0.000 0.879 222 E CA -0.518 55.772 56.400 -0.184 0.000 0.762 222 E CB 2.180 31.857 29.700 -0.039 0.000 1.199 222 E HN 0.463 nan 8.360 nan 0.000 0.422 223 F N 1.102 121.036 119.950 -0.027 0.000 2.482 223 F HA 0.472 4.999 4.527 0.000 0.000 0.331 223 F C -0.330 175.353 175.800 -0.195 0.000 1.115 223 F CA -0.804 57.156 58.000 -0.067 0.000 0.955 223 F CB 1.728 40.711 39.000 -0.029 0.000 1.136 223 F HN 0.074 nan 8.300 nan 0.000 0.452 224 V N 2.014 121.861 119.914 -0.111 0.000 2.668 224 V HA 0.607 4.726 4.120 -0.001 0.000 0.304 224 V C -0.813 175.132 176.094 -0.249 0.000 1.071 224 V CA -0.671 61.383 62.300 -0.409 0.000 0.894 224 V CB 2.186 33.565 31.823 -0.740 0.000 1.008 224 V HN 0.793 nan 8.190 nan 0.000 0.425 225 T N 3.345 117.742 114.554 -0.262 0.000 2.928 225 T HA 0.692 5.042 4.350 -0.001 0.000 0.296 225 T C 0.001 174.491 174.700 -0.350 0.000 1.000 225 T CA -0.283 61.677 62.100 -0.234 0.000 0.989 225 T CB 1.779 70.565 68.868 -0.136 0.000 1.005 225 T HN 1.011 nan 8.240 nan 0.000 0.442 226 A N 2.446 124.957 122.820 -0.515 0.000 2.425 226 A HA 0.860 5.179 4.320 -0.001 0.000 0.249 226 A C 0.401 177.666 177.584 -0.530 0.000 1.084 226 A CA -0.123 51.514 52.037 -0.667 0.000 0.781 226 A CB 0.042 18.229 19.000 -1.355 0.000 1.019 226 A HN 1.287 nan 8.150 nan 0.000 0.490 227 A N 0.004 122.422 122.820 -0.670 0.000 2.557 227 A HA 0.806 5.125 4.320 -0.001 0.000 0.292 227 A C 0.544 177.738 177.584 -0.651 0.000 1.139 227 A CA -0.016 51.646 52.037 -0.626 0.000 0.665 227 A CB 0.167 18.792 19.000 -0.625 0.000 1.285 227 A HN 2.635 nan 8.150 nan 0.000 0.433 228 G N -1.380 107.278 108.800 -0.237 0.000 2.163 228 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.213 228 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.213 228 G C -0.213 174.750 174.900 0.104 0.000 0.991 228 G CA 0.213 45.377 45.100 0.107 0.000 0.653 228 G HN 1.128 nan 8.290 nan 0.000 0.518 229 I N 2.712 123.320 120.570 0.063 0.000 2.563 229 I HA 0.303 4.473 4.170 -0.001 0.000 0.276 229 I C 1.000 177.289 176.117 0.286 0.000 1.074 229 I CA -0.197 61.166 61.300 0.104 0.000 1.124 229 I CB 1.316 39.304 38.000 -0.020 0.000 1.225 229 I HN 0.278 nan 8.210 nan 0.000 0.482 230 T N 0.000 114.645 114.554 0.152 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 230 T CA 0.000 62.135 62.100 0.059 0.000 1.349 230 T CB 0.000 68.886 68.868 0.030 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658