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 1ztv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRLGLTSFS EHDYLTGKKR STLYEYASHL PLVEMDTAYY GIPPKERVAE DATA SEQUENCE WVKAVPENFR FVMKVYSGIS CQGEWQTYYA SEEEMITAFL ESMAPLIESK DATA SEQUENCE KLFAFLVQFS GTFGCTKENV AYLQKIRHWF KDLPIAIELR NNSWYQPNFV DATA SEQUENCE KQMLQFMKEN QFSLVIVDEP QIPTNPVPFY PYVTNPNLVL FRFHGRNAAG DATA SEQUENCE WLANDAEWRK KRTLYHYNTQ EIADLSEAVL KMSQEAKEVG VIFNNNSGGD DATA SEQUENCE AAENALQMQK VLNLSYDDLN PKQLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 I N 3.908 124.498 120.570 0.033 0.000 2.410 2 I HA 0.479 4.494 4.170 -0.258 0.000 0.286 2 I C -0.628 175.488 176.117 -0.002 0.000 1.009 2 I CA -0.684 60.635 61.300 0.031 0.000 1.111 2 I CB 1.897 39.909 38.000 0.020 0.000 1.262 2 I HN 0.633 nan 8.210 nan 0.000 0.443 3 R N 6.845 127.330 120.500 -0.026 0.000 2.255 3 R HA 0.598 4.782 4.340 -0.258 0.000 0.326 3 R C -1.041 175.186 176.300 -0.120 0.000 0.986 3 R CA -0.709 55.332 56.100 -0.097 0.000 0.847 3 R CB 1.416 31.617 30.300 -0.166 0.000 1.111 3 R HN 0.507 nan 8.270 nan 0.000 0.452 4 L N 2.421 123.599 121.223 -0.076 0.000 2.289 4 L HA 0.604 4.789 4.340 -0.258 0.000 0.285 4 L C 0.737 177.581 176.870 -0.043 0.000 1.049 4 L CA -0.467 54.360 54.840 -0.022 0.000 0.804 4 L CB 1.690 43.766 42.059 0.029 0.000 1.195 4 L HN 0.736 nan 8.230 nan 0.000 0.428 5 G N 3.134 111.926 108.800 -0.013 0.000 2.866 5 G HA2 0.828 4.633 3.960 -0.258 0.000 0.289 5 G HA3 0.828 4.633 3.960 -0.258 0.000 0.289 5 G C -1.380 173.568 174.900 0.080 0.000 1.396 5 G CA -0.630 44.481 45.100 0.018 0.000 0.848 5 G HN 0.372 nan 8.290 nan 0.000 0.515 6 L N -0.283 120.998 121.223 0.096 0.000 2.359 6 L HA 0.595 4.780 4.340 -0.258 0.000 0.256 6 L C 0.268 177.174 176.870 0.061 0.000 1.026 6 L CA -1.137 53.739 54.840 0.061 0.000 0.828 6 L CB 2.554 44.514 42.059 -0.166 0.000 1.406 6 L HN 0.710 nan 8.230 nan 0.000 0.413 7 T N -1.478 113.146 114.554 0.117 0.000 2.817 7 T HA 0.498 4.693 4.350 -0.258 0.000 0.293 7 T C 0.048 174.856 174.700 0.180 0.000 0.964 7 T CA -0.350 61.810 62.100 0.100 0.000 1.085 7 T CB 1.370 70.284 68.868 0.076 0.000 0.921 7 T HN 0.808 nan 8.240 nan 0.000 0.502 8 S N 1.933 117.665 115.700 0.053 0.000 3.223 8 S HA -0.146 4.169 4.470 -0.258 0.000 0.856 8 S C 0.095 174.728 174.600 0.055 0.000 1.079 8 S CA 0.170 58.338 58.200 -0.054 0.000 1.166 8 S CB -1.144 62.016 63.200 -0.067 0.000 0.818 8 S HN 1.512 nan 8.310 nan 0.000 0.256 9 F N 1.868 121.804 119.950 -0.024 0.000 2.727 9 F HA 0.384 4.757 4.527 -0.257 0.000 0.302 9 F C 1.772 177.714 175.800 0.236 0.000 1.107 9 F CA 0.644 58.611 58.000 -0.054 0.000 1.277 9 F CB -0.615 38.158 39.000 -0.378 0.000 1.079 9 F HN 0.476 nan 8.300 nan 0.000 0.594 10 S N 0.530 116.209 115.700 -0.035 0.000 2.470 10 S HA -0.051 4.264 4.470 -0.258 0.000 0.222 10 S C 1.259 175.880 174.600 0.035 0.000 1.024 10 S CA 0.457 58.705 58.200 0.081 0.000 0.931 10 S CB -0.793 62.343 63.200 -0.107 0.000 0.791 10 S HN 0.663 nan 8.310 nan 0.000 0.513 11 E N 1.065 121.195 120.200 -0.117 0.000 2.368 11 E HA 0.071 4.266 4.350 -0.258 0.000 0.188 11 E C -0.462 175.923 176.600 -0.358 0.000 1.061 11 E CA -0.375 55.884 56.400 -0.234 0.000 0.933 11 E CB -0.294 29.231 29.700 -0.292 0.000 1.091 11 E HN 0.553 nan 8.360 nan 0.000 0.458 12 H N 2.282 121.414 119.070 0.103 0.000 2.360 12 H HA 0.033 4.434 4.556 -0.259 0.000 0.233 12 H C -0.157 175.218 175.328 0.079 0.000 1.473 12 H CA -0.261 55.852 56.048 0.109 0.000 1.352 12 H CB 0.639 30.493 29.762 0.154 0.000 1.493 12 H HN 0.346 nan 8.280 nan 0.000 0.533 13 D N 0.400 120.877 120.400 0.127 0.000 2.264 13 D HA -0.223 4.262 4.640 -0.258 0.000 0.208 13 D C 1.707 178.058 176.300 0.084 0.000 0.966 13 D CA 0.468 54.520 54.000 0.086 0.000 0.864 13 D CB -0.289 40.547 40.800 0.061 0.000 0.933 13 D HN 0.443 nan 8.370 nan 0.000 0.499 14 Y N 0.630 120.937 120.300 0.012 0.000 2.242 14 Y HA -0.069 4.327 4.550 -0.257 0.000 0.291 14 Y C 2.078 177.936 175.900 -0.069 0.000 1.137 14 Y CA 1.084 59.176 58.100 -0.013 0.000 1.181 14 Y CB -0.242 38.221 38.460 0.006 0.000 0.989 14 Y HN 0.038 nan 8.280 nan 0.000 0.527 15 L N -1.022 120.174 121.223 -0.044 0.000 2.109 15 L HA -0.063 4.122 4.340 -0.258 0.000 0.207 15 L C 2.267 178.784 176.870 -0.587 0.000 1.086 15 L CA 2.476 57.135 54.840 -0.302 0.000 0.760 15 L CB -0.648 41.272 42.059 -0.232 0.000 0.910 15 L HN 0.342 nan 8.230 nan 0.000 0.437 16 T N -2.837 111.516 114.554 -0.335 0.000 2.955 16 T HA 0.364 4.559 4.350 -0.258 0.000 0.251 16 T C 1.169 175.823 174.700 -0.076 0.000 1.002 16 T CA 0.662 62.604 62.100 -0.263 0.000 0.970 16 T CB 0.289 69.101 68.868 -0.093 0.000 1.091 16 T HN 0.553 nan 8.240 nan 0.000 0.495 17 G N 0.798 109.561 108.800 -0.061 0.000 2.358 17 G HA2 -0.097 3.707 3.960 -0.258 0.000 0.224 17 G HA3 -0.097 3.707 3.960 -0.258 0.000 0.224 17 G C 0.375 175.283 174.900 0.013 0.000 1.073 17 G CA 0.552 45.639 45.100 -0.023 0.000 0.635 17 G HN 0.953 nan 8.290 nan 0.000 0.509 18 K N 0.706 121.125 120.400 0.032 0.000 2.185 18 K HA 0.838 5.003 4.320 -0.258 0.000 0.271 18 K C 1.406 178.037 176.600 0.050 0.000 1.013 18 K CA 1.246 57.561 56.287 0.046 0.000 0.943 18 K CB 0.367 32.906 32.500 0.064 0.000 0.998 18 K HN 1.460 nan 8.250 nan 0.000 0.468 19 K N 0.567 120.992 120.400 0.042 0.000 1.985 19 K HA 0.067 4.232 4.320 -0.258 0.000 0.210 19 K C 1.708 178.332 176.600 0.040 0.000 1.047 19 K CA 2.197 58.505 56.287 0.034 0.000 0.932 19 K CB -0.968 31.546 32.500 0.024 0.000 0.716 19 K HN 1.284 nan 8.250 nan 0.000 0.439 20 R N 1.487 122.018 120.500 0.052 0.000 2.265 20 R HA 0.558 4.743 4.340 -0.258 0.000 0.328 20 R C 0.136 176.506 176.300 0.117 0.000 0.969 20 R CA -0.037 56.105 56.100 0.070 0.000 0.832 20 R CB 0.098 30.434 30.300 0.059 0.000 1.139 20 R HN 0.760 nan 8.270 nan 0.000 0.457 21 S N 0.207 116.010 115.700 0.171 0.000 2.638 21 S HA 0.684 4.999 4.470 -0.258 0.000 0.298 21 S C 0.540 175.344 174.600 0.341 0.000 1.111 21 S CA -0.100 58.238 58.200 0.231 0.000 1.027 21 S CB 1.669 65.017 63.200 0.247 0.000 1.064 21 S HN 0.997 nan 8.310 nan 0.000 0.525 22 T N -0.623 114.104 114.554 0.289 0.000 2.902 22 T HA 0.405 4.600 4.350 -0.258 0.000 0.280 22 T C 0.979 175.749 174.700 0.117 0.000 0.992 22 T CA -0.834 61.420 62.100 0.257 0.000 1.015 22 T CB 0.643 69.615 68.868 0.174 0.000 1.044 22 T HN 0.429 nan 8.240 nan 0.000 0.520 23 L N 0.835 121.845 121.223 -0.355 0.000 2.046 23 L HA 0.019 4.204 4.340 -0.258 0.000 0.208 23 L C 2.223 178.971 176.870 -0.202 0.000 1.077 23 L CA 1.693 56.100 54.840 -0.721 0.000 0.747 23 L CB -1.468 39.956 42.059 -1.058 0.000 0.896 23 L HN 0.857 nan 8.230 nan 0.000 0.432 24 Y N 0.653 120.857 120.300 -0.160 0.000 2.128 24 Y HA -0.289 4.106 4.550 -0.259 0.000 0.284 24 Y C 2.459 178.353 175.900 -0.009 0.000 1.154 24 Y CA 2.328 60.375 58.100 -0.088 0.000 1.149 24 Y CB -0.164 38.268 38.460 -0.046 0.000 0.976 24 Y HN 0.375 nan 8.280 nan 0.000 0.505 25 E N -1.228 119.125 120.200 0.256 0.000 2.058 25 E HA -0.298 3.896 4.350 -0.258 0.000 0.194 25 E C 1.972 178.706 176.600 0.225 0.000 0.997 25 E CA 1.516 58.058 56.400 0.236 0.000 0.801 25 E CB -0.553 29.298 29.700 0.251 0.000 0.746 25 E HN 0.637 nan 8.360 nan 0.000 0.450 26 Y N 1.072 121.432 120.300 0.099 0.000 2.128 26 Y HA -0.199 4.196 4.550 -0.259 0.000 0.284 26 Y C 1.851 177.804 175.900 0.088 0.000 1.154 26 Y CA 1.497 59.672 58.100 0.125 0.000 1.149 26 Y CB -0.246 38.288 38.460 0.123 0.000 0.976 26 Y HN -0.041 nan 8.280 nan 0.000 0.505 27 A N -1.036 121.865 122.820 0.134 0.000 2.268 27 A HA 0.163 4.328 4.320 -0.258 0.000 0.221 27 A C 1.388 178.870 177.584 -0.170 0.000 1.287 27 A CA 0.837 52.866 52.037 -0.014 0.000 0.902 27 A CB -0.776 17.940 19.000 -0.473 0.000 0.877 27 A HN 0.364 nan 8.150 nan 0.000 0.487 28 S N -1.357 114.232 115.700 -0.185 0.000 2.602 28 S HA 0.232 4.547 4.470 -0.258 0.000 0.240 28 S C 0.553 174.841 174.600 -0.520 0.000 0.992 28 S CA -0.090 57.912 58.200 -0.330 0.000 0.971 28 S CB -0.144 62.848 63.200 -0.347 0.000 0.855 28 S HN 0.806 nan 8.310 nan 0.000 0.481 29 H N -0.220 118.739 119.070 -0.185 0.000 2.276 29 H HA 0.466 4.867 4.556 -0.258 0.000 0.199 29 H C -0.117 175.085 175.328 -0.210 0.000 0.867 29 H CA -0.116 55.806 56.048 -0.210 0.000 0.948 29 H CB 0.558 30.151 29.762 -0.282 0.000 1.251 29 H HN 0.104 nan 8.280 nan 0.000 0.388 30 L N 1.617 122.758 121.223 -0.136 0.000 2.333 30 L HA 0.408 4.593 4.340 -0.258 0.000 0.263 30 L C -2.120 174.785 176.870 0.058 0.000 1.014 30 L CA -1.864 52.921 54.840 -0.092 0.000 0.820 30 L CB 2.909 44.865 42.059 -0.170 0.000 1.352 30 L HN -0.023 nan 8.230 nan 0.000 0.421 31 P HA 0.248 nan 4.420 nan 0.000 0.266 31 P C -0.744 176.111 177.300 -0.743 0.000 1.561 31 P CA -0.010 62.982 63.100 -0.180 0.000 1.089 31 P CB 0.789 32.417 31.700 -0.121 0.000 1.534 32 L N 0.386 121.238 121.223 -0.618 0.000 2.505 32 L HA 0.586 4.771 4.340 -0.258 0.000 0.259 32 L C -1.350 175.329 176.870 -0.318 0.000 0.952 32 L CA -1.060 53.356 54.840 -0.706 0.000 0.840 32 L CB 2.430 44.219 42.059 -0.450 0.000 1.358 32 L HN -0.139 nan 8.230 nan 0.000 0.409 33 V N 0.329 120.023 119.914 -0.367 0.000 3.087 33 V HA 0.719 4.684 4.120 -0.258 0.000 0.306 33 V C -0.947 175.097 176.094 -0.082 0.000 1.187 33 V CA -0.740 61.464 62.300 -0.160 0.000 0.999 33 V CB 1.790 33.498 31.823 -0.192 0.000 1.049 33 V HN 0.925 nan 8.190 nan 0.000 0.431 34 E N 2.801 122.980 120.200 -0.035 0.000 2.191 34 E HA 0.689 4.884 4.350 -0.258 0.000 0.278 34 E C -1.125 175.502 176.600 0.045 0.000 0.972 34 E CA -0.873 55.538 56.400 0.017 0.000 0.804 34 E CB 1.761 31.458 29.700 -0.005 0.000 1.110 34 E HN 0.799 nan 8.360 nan 0.000 0.394 35 M N 3.812 123.463 119.600 0.084 0.000 2.197 35 M HA 0.226 4.551 4.480 -0.258 0.000 0.301 35 M C -1.148 175.215 176.300 0.106 0.000 0.987 35 M CA -0.686 54.641 55.300 0.045 0.000 0.921 35 M CB 1.819 34.388 32.600 -0.051 0.000 1.569 35 M HN 0.446 nan 8.290 nan 0.000 0.431 36 D N 0.953 121.427 120.400 0.123 0.000 2.388 36 D HA 0.080 4.565 4.640 -0.258 0.000 0.221 36 D C 1.371 177.894 176.300 0.371 0.000 1.133 36 D CA 0.269 54.392 54.000 0.204 0.000 0.831 36 D CB 0.275 41.178 40.800 0.172 0.000 0.962 36 D HN 0.513 nan 8.370 nan 0.000 0.502 37 T N 0.338 115.075 114.554 0.305 0.000 2.684 37 T HA -0.191 4.004 4.350 -0.258 0.000 0.267 37 T C 2.050 177.028 174.700 0.465 0.000 1.036 37 T CA 1.615 63.944 62.100 0.383 0.000 1.148 37 T CB -0.098 68.984 68.868 0.356 0.000 0.863 37 T HN 0.280 nan 8.240 nan 0.000 0.436 38 A N 0.153 123.241 122.820 0.447 0.000 2.067 38 A HA -0.024 4.141 4.320 -0.258 0.000 0.219 38 A C 2.010 179.887 177.584 0.489 0.000 1.158 38 A CA 1.071 53.390 52.037 0.470 0.000 0.661 38 A CB -0.908 18.413 19.000 0.536 0.000 0.801 38 A HN 0.595 nan 8.150 nan 0.000 0.452 39 Y N -0.379 120.052 120.300 0.218 0.000 2.128 39 Y HA -0.286 4.108 4.550 -0.259 0.000 0.284 39 Y C 1.837 177.690 175.900 -0.079 0.000 1.154 39 Y CA 2.140 60.207 58.100 -0.055 0.000 1.149 39 Y CB -0.416 37.810 38.460 -0.389 0.000 0.976 39 Y HN 0.425 nan 8.280 nan 0.000 0.505 40 Y N -0.441 120.016 120.300 0.262 0.000 2.544 40 Y HA 0.346 4.740 4.550 -0.260 0.000 0.286 40 Y C 1.027 177.100 175.900 0.287 0.000 1.141 40 Y CA 0.425 58.627 58.100 0.169 0.000 1.299 40 Y CB 0.216 38.795 38.460 0.199 0.000 1.030 40 Y HN 0.083 nan 8.280 nan 0.000 0.543 41 G N -0.009 109.083 108.800 0.487 0.000 2.299 41 G HA2 0.279 4.084 3.960 -0.258 0.000 0.312 41 G HA3 0.279 4.084 3.960 -0.258 0.000 0.312 41 G C -1.153 173.877 174.900 0.218 0.000 1.654 41 G CA -1.044 44.263 45.100 0.345 0.000 0.912 41 G HN 0.033 nan 8.290 nan 0.000 0.667 42 I N 3.883 124.473 120.570 0.034 0.000 2.662 42 I HA 0.143 4.158 4.170 -0.258 0.000 0.285 42 I C -1.234 174.904 176.117 0.036 0.000 1.161 42 I CA -0.913 60.421 61.300 0.057 0.000 1.415 42 I CB 0.798 38.779 38.000 -0.031 0.000 1.385 42 I HN 0.261 nan 8.210 nan 0.000 0.552 43 P HA 0.380 nan 4.420 nan 0.000 0.278 43 P C -2.662 174.588 177.300 -0.083 0.000 1.258 43 P CA -1.896 61.208 63.100 0.006 0.000 0.811 43 P CB 0.070 31.800 31.700 0.050 0.000 1.063 44 P HA 0.102 nan 4.420 nan 0.000 0.269 44 P C 1.052 178.240 177.300 -0.186 0.000 1.215 44 P CA 0.112 63.135 63.100 -0.128 0.000 0.780 44 P CB 0.064 31.696 31.700 -0.114 0.000 0.898 45 K N 1.976 122.281 120.400 -0.159 0.000 2.152 45 K HA -0.231 3.934 4.320 -0.258 0.000 0.206 45 K C 1.681 178.157 176.600 -0.208 0.000 1.048 45 K CA 2.065 58.248 56.287 -0.174 0.000 0.933 45 K CB -1.492 30.933 32.500 -0.123 0.000 0.721 45 K HN 0.566 nan 8.250 nan 0.000 0.447 46 E N -0.315 119.774 120.200 -0.185 0.000 2.110 46 E HA -0.064 4.131 4.350 -0.258 0.000 0.193 46 E C 2.168 178.607 176.600 -0.269 0.000 0.988 46 E CA 1.051 57.342 56.400 -0.181 0.000 0.804 46 E CB -0.068 29.553 29.700 -0.131 0.000 0.745 46 E HN 0.527 nan 8.360 nan 0.000 0.458 47 R N 0.368 120.652 120.500 -0.360 0.000 2.148 47 R HA -0.030 4.155 4.340 -0.258 0.000 0.223 47 R C 1.865 177.513 176.300 -1.088 0.000 1.088 47 R CA 0.673 56.431 56.100 -0.570 0.000 0.985 47 R CB 0.050 30.060 30.300 -0.483 0.000 0.880 47 R HN 0.108 nan 8.270 nan 0.000 0.451 48 V N 0.836 120.194 119.914 -0.927 0.000 2.427 48 V HA -0.179 3.786 4.120 -0.258 0.000 0.248 48 V C 2.415 178.234 176.094 -0.458 0.000 1.051 48 V CA 1.799 63.575 62.300 -0.873 0.000 1.048 48 V CB -0.527 31.038 31.823 -0.429 0.000 0.666 48 V HN 0.414 nan 8.190 nan 0.000 0.456 49 A N -0.483 122.139 122.820 -0.329 0.000 2.015 49 A HA -0.202 3.963 4.320 -0.258 0.000 0.219 49 A C 2.169 179.668 177.584 -0.141 0.000 1.163 49 A CA 1.571 53.502 52.037 -0.176 0.000 0.646 49 A CB -0.379 18.541 19.000 -0.135 0.000 0.806 49 A HN 0.613 nan 8.150 nan 0.000 0.448 50 E N -0.947 119.114 120.200 -0.232 0.000 2.106 50 E HA -0.193 4.002 4.350 -0.258 0.000 0.192 50 E C 1.771 178.394 176.600 0.039 0.000 0.984 50 E CA 1.150 57.479 56.400 -0.118 0.000 0.806 50 E CB -0.161 29.448 29.700 -0.152 0.000 0.750 50 E HN 0.865 nan 8.360 nan 0.000 0.458 51 W N 0.289 121.559 121.300 -0.049 0.000 2.379 51 W HA -0.090 4.416 4.660 -0.258 0.000 0.307 51 W C 2.192 178.721 176.519 0.017 0.000 1.200 51 W CA 0.257 57.572 57.345 -0.050 0.000 1.297 51 W CB -1.230 28.123 29.460 -0.178 0.000 1.140 51 W HN -0.052 nan 8.180 nan 0.000 0.507 52 V N 1.136 121.154 119.914 0.174 0.000 2.332 52 V HA -0.294 3.671 4.120 -0.258 0.000 0.248 52 V C 2.192 178.375 176.094 0.147 0.000 1.055 52 V CA 2.034 64.439 62.300 0.175 0.000 1.038 52 V CB -0.818 31.051 31.823 0.077 0.000 0.651 52 V HN 0.135 nan 8.190 nan 0.000 0.450 53 K N -0.007 120.449 120.400 0.093 0.000 2.365 53 K HA 0.055 4.220 4.320 -0.258 0.000 0.199 53 K C 1.965 178.623 176.600 0.097 0.000 1.045 53 K CA 1.031 57.363 56.287 0.075 0.000 0.962 53 K CB -0.189 32.335 32.500 0.041 0.000 0.759 53 K HN 0.490 nan 8.250 nan 0.000 0.469 54 A N 1.053 123.940 122.820 0.111 0.000 2.178 54 A HA 0.064 4.229 4.320 -0.258 0.000 0.211 54 A C 0.884 178.481 177.584 0.022 0.000 1.157 54 A CA 0.104 52.216 52.037 0.125 0.000 0.780 54 A CB -0.015 19.045 19.000 0.100 0.000 0.828 54 A HN 0.107 nan 8.150 nan 0.000 0.476 55 V N -4.762 115.117 119.914 -0.057 0.000 3.046 55 V HA 0.676 4.641 4.120 -0.258 0.000 0.316 55 V C -3.131 172.912 176.094 -0.085 0.000 1.104 55 V CA -2.787 59.349 62.300 -0.273 0.000 1.006 55 V CB 1.271 32.685 31.823 -0.682 0.000 1.058 55 V HN 0.010 nan 8.190 nan 0.000 0.440 56 P HA 0.248 nan 4.420 nan 0.000 0.275 56 P C 0.530 177.891 177.300 0.103 0.000 1.270 56 P CA -0.019 63.097 63.100 0.027 0.000 0.791 56 P CB 0.639 32.359 31.700 0.034 0.000 1.089 57 E N -0.010 120.241 120.200 0.085 0.000 2.072 57 E HA -0.190 4.005 4.350 -0.258 0.000 0.190 57 E C 1.635 178.299 176.600 0.107 0.000 0.982 57 E CA 1.220 57.675 56.400 0.092 0.000 0.803 57 E CB -0.575 29.162 29.700 0.061 0.000 0.755 57 E HN 0.256 nan 8.360 nan 0.000 0.453 58 N N -0.369 118.387 118.700 0.095 0.000 2.512 58 N HA -0.105 4.480 4.740 -0.258 0.000 0.183 58 N C -0.302 175.264 175.510 0.093 0.000 1.073 58 N CA 0.025 53.121 53.050 0.077 0.000 0.911 58 N CB -0.078 38.438 38.487 0.048 0.000 0.964 58 N HN 0.092 nan 8.380 nan 0.000 0.447 59 F N 1.909 121.846 119.950 -0.021 0.000 2.459 59 F HA 0.242 4.613 4.527 -0.259 0.000 0.346 59 F C 0.490 176.251 175.800 -0.066 0.000 1.128 59 F CA -0.127 57.826 58.000 -0.077 0.000 1.268 59 F CB 0.561 39.484 39.000 -0.129 0.000 1.161 59 F HN -0.185 nan 8.300 nan 0.000 0.583 60 R N 4.533 124.605 120.500 -0.714 0.000 2.795 60 R HA 0.432 4.617 4.340 -0.258 0.000 0.275 60 R C -1.860 174.104 176.300 -0.561 0.000 0.981 60 R CA -0.928 54.986 56.100 -0.310 0.000 0.917 60 R CB 1.753 32.029 30.300 -0.041 0.000 1.202 60 R HN 0.587 nan 8.270 nan 0.000 0.469 61 F N 0.129 120.098 119.950 0.032 0.000 2.482 61 F HA 0.357 4.729 4.527 -0.259 0.000 0.331 61 F C 0.269 176.098 175.800 0.048 0.000 1.115 61 F CA -0.895 57.141 58.000 0.061 0.000 0.955 61 F CB 1.995 41.087 39.000 0.155 0.000 1.136 61 F HN -0.033 nan 8.300 nan 0.000 0.452 62 V N 5.075 125.088 119.914 0.165 0.000 2.334 62 V HA 0.241 4.206 4.120 -0.258 0.000 0.267 62 V C -0.181 176.025 176.094 0.187 0.000 1.040 62 V CA -0.361 62.020 62.300 0.134 0.000 0.866 62 V CB 0.922 32.747 31.823 0.004 0.000 1.019 62 V HN 0.614 nan 8.190 nan 0.000 0.468 63 M N 5.945 125.681 119.600 0.228 0.000 2.061 63 M HA 0.362 4.687 4.480 -0.258 0.000 0.346 63 M C -0.190 176.354 176.300 0.406 0.000 1.112 63 M CA -0.360 55.143 55.300 0.337 0.000 1.021 63 M CB 0.647 33.504 32.600 0.428 0.000 1.530 63 M HN 0.500 nan 8.290 nan 0.000 0.437 64 K N 4.343 124.918 120.400 0.291 0.000 2.379 64 K HA 0.364 4.529 4.320 -0.258 0.000 0.284 64 K C -0.417 176.383 176.600 0.333 0.000 1.044 64 K CA -0.452 55.968 56.287 0.220 0.000 0.974 64 K CB 0.469 33.024 32.500 0.092 0.000 0.962 64 K HN 0.660 nan 8.250 nan 0.000 0.474 65 V N 2.703 122.734 119.914 0.194 0.000 3.185 65 V HA 0.096 4.061 4.120 -0.258 0.000 0.305 65 V C 0.010 176.168 176.094 0.107 0.000 1.090 65 V CA -0.763 61.540 62.300 0.006 0.000 1.107 65 V CB 0.213 31.798 31.823 -0.396 0.000 1.061 65 V HN 0.683 nan 8.190 nan 0.000 0.480 66 Y N 2.859 123.075 120.300 -0.141 0.000 2.712 66 Y HA 0.168 4.564 4.550 -0.257 0.000 0.333 66 Y C 1.900 177.687 175.900 -0.189 0.000 1.225 66 Y CA 0.471 58.525 58.100 -0.077 0.000 1.499 66 Y CB 0.928 39.367 38.460 -0.034 0.000 1.288 66 Y HN 1.012 nan 8.280 nan 0.000 0.575 67 S N 2.627 117.744 115.700 -0.971 0.000 2.420 67 S HA -0.203 4.112 4.470 -0.258 0.000 0.237 67 S C 2.093 176.289 174.600 -0.673 0.000 1.023 67 S CA 1.104 58.712 58.200 -0.987 0.000 0.991 67 S CB -1.137 61.237 63.200 -1.377 0.000 0.792 67 S HN 0.946 nan 8.310 nan 0.000 0.488 68 G N 1.565 109.772 108.800 -0.987 0.000 2.432 68 G HA2 -0.041 3.764 3.960 -0.258 0.000 0.219 68 G HA3 -0.041 3.764 3.960 -0.258 0.000 0.219 68 G C 1.357 176.265 174.900 0.014 0.000 1.135 68 G CA 0.972 45.898 45.100 -0.289 0.000 0.767 68 G HN 0.613 nan 8.290 nan 0.000 0.550 69 I N 1.336 121.888 120.570 -0.030 0.000 2.339 69 I HA -0.082 3.933 4.170 -0.258 0.000 0.245 69 I C 2.701 178.901 176.117 0.139 0.000 1.096 69 I CA 1.254 62.606 61.300 0.088 0.000 1.408 69 I CB -0.086 37.891 38.000 -0.040 0.000 1.092 69 I HN 0.213 nan 8.210 nan 0.000 0.423 70 S N -0.905 114.730 115.700 -0.108 0.000 2.607 70 S HA -0.017 4.298 4.470 -0.258 0.000 0.224 70 S C 1.217 175.756 174.600 -0.101 0.000 0.969 70 S CA 0.225 58.234 58.200 -0.319 0.000 0.927 70 S CB -0.422 62.498 63.200 -0.466 0.000 0.772 70 S HN 0.562 nan 8.310 nan 0.000 0.533 71 C N -0.696 118.603 119.300 -0.002 0.000 5.277 71 C HA -0.214 4.091 4.460 -0.258 0.000 0.225 71 C C 1.888 176.877 174.990 -0.002 0.000 1.237 71 C CA 0.795 59.833 59.018 0.033 0.000 1.297 71 C CB -2.280 25.497 27.740 0.062 0.000 1.947 71 C HN 0.605 nan 8.230 nan 0.000 0.642 72 Q N 1.155 120.927 119.800 -0.045 0.000 2.079 72 Q HA 0.207 4.392 4.340 -0.258 0.000 0.200 72 Q C 1.499 177.434 176.000 -0.110 0.000 0.974 72 Q CA 1.827 57.606 55.803 -0.041 0.000 0.840 72 Q CB -0.087 28.652 28.738 0.001 0.000 0.898 72 Q HN 0.908 nan 8.270 nan 0.000 0.430 73 G N -0.309 108.354 108.800 -0.227 0.000 2.531 73 G HA2 0.439 4.244 3.960 -0.258 0.000 0.313 73 G HA3 0.439 4.244 3.960 -0.258 0.000 0.313 73 G C -1.008 173.817 174.900 -0.125 0.000 1.238 73 G CA -0.610 44.349 45.100 -0.236 0.000 0.994 73 G HN 0.016 nan 8.290 nan 0.000 0.493 74 E N 0.343 120.486 120.200 -0.096 0.000 2.176 74 E HA 0.121 4.316 4.350 -0.258 0.000 0.267 74 E C 0.841 177.453 176.600 0.020 0.000 0.893 74 E CA -0.943 55.404 56.400 -0.089 0.000 0.761 74 E CB 1.557 31.136 29.700 -0.201 0.000 1.133 74 E HN 0.753 nan 8.360 nan 0.000 0.409 75 W N 3.624 124.999 121.300 0.126 0.000 2.350 75 W HA -0.234 4.271 4.660 -0.259 0.000 0.289 75 W C 0.739 177.391 176.519 0.221 0.000 1.215 75 W CA 0.732 58.212 57.345 0.226 0.000 1.236 75 W CB -0.456 29.085 29.460 0.134 0.000 1.130 75 W HN 0.521 nan 8.180 nan 0.000 0.541 76 Q N 1.303 120.673 119.800 -0.717 0.000 2.181 76 Q HA -0.139 4.046 4.340 -0.258 0.000 0.205 76 Q C 2.258 178.077 176.000 -0.302 0.000 0.980 76 Q CA 3.298 58.650 55.803 -0.751 0.000 0.862 76 Q CB -1.114 27.047 28.738 -0.962 0.000 0.905 76 Q HN 0.202 nan 8.270 nan 0.000 0.429 77 T N -0.387 113.990 114.554 -0.295 0.000 2.653 77 T HA -0.201 3.994 4.350 -0.258 0.000 0.268 77 T C 0.709 175.030 174.700 -0.631 0.000 1.035 77 T CA 1.870 63.678 62.100 -0.487 0.000 1.154 77 T CB -0.268 68.247 68.868 -0.589 0.000 0.862 77 T HN 0.358 nan 8.240 nan 0.000 0.441 78 Y N -1.577 118.668 120.300 -0.092 0.000 2.471 78 Y HA 0.407 4.802 4.550 -0.259 0.000 0.249 78 Y C -0.229 175.261 175.900 -0.683 0.000 1.116 78 Y CA -1.377 56.476 58.100 -0.412 0.000 1.240 78 Y CB 0.507 38.613 38.460 -0.590 0.000 1.251 78 Y HN 0.173 nan 8.280 nan 0.000 0.527 79 Y N -1.318 119.115 120.300 0.222 0.000 2.524 79 Y HA 0.638 5.032 4.550 -0.259 0.000 0.344 79 Y C 0.777 176.875 175.900 0.329 0.000 1.012 79 Y CA -1.277 56.964 58.100 0.236 0.000 1.068 79 Y CB 1.603 40.204 38.460 0.234 0.000 1.249 79 Y HN -0.149 nan 8.280 nan 0.000 0.468 80 A N 0.826 123.887 122.820 0.401 0.000 2.275 80 A HA 0.382 4.547 4.320 -0.258 0.000 0.212 80 A C 0.163 178.001 177.584 0.424 0.000 1.201 80 A CA 0.835 53.094 52.037 0.370 0.000 0.843 80 A CB -0.378 18.741 19.000 0.198 0.000 0.873 80 A HN 0.647 nan 8.150 nan 0.000 0.492 81 S N -2.407 113.450 115.700 0.262 0.000 2.578 81 S HA 0.340 4.655 4.470 -0.258 0.000 0.272 81 S C 0.025 174.282 174.600 -0.572 0.000 1.145 81 S CA -0.346 57.636 58.200 -0.363 0.000 0.835 81 S CB 0.569 63.649 63.200 -0.201 0.000 1.104 81 S HN 0.172 nan 8.310 nan 0.000 0.458 82 E N 0.498 120.055 120.200 -1.072 0.000 2.153 82 E HA -0.155 4.040 4.350 -0.258 0.000 0.194 82 E C 1.263 177.461 176.600 -0.670 0.000 0.988 82 E CA 1.382 57.293 56.400 -0.816 0.000 0.811 82 E CB -0.043 29.293 29.700 -0.607 0.000 0.746 82 E HN 0.598 nan 8.360 nan 0.000 0.466 83 E N 0.937 120.871 120.200 -0.443 0.000 2.047 83 E HA -0.181 4.014 4.350 -0.258 0.000 0.191 83 E C 1.868 178.264 176.600 -0.342 0.000 0.987 83 E CA 1.026 57.211 56.400 -0.359 0.000 0.799 83 E CB -0.238 29.375 29.700 -0.145 0.000 0.752 83 E HN 0.377 nan 8.360 nan 0.000 0.449 84 E N 0.465 120.532 120.200 -0.223 0.000 2.268 84 E HA -0.089 4.106 4.350 -0.258 0.000 0.195 84 E C 2.015 178.475 176.600 -0.234 0.000 0.995 84 E CA 0.502 56.823 56.400 -0.131 0.000 0.836 84 E CB -0.118 29.596 29.700 0.023 0.000 0.763 84 E HN 0.174 nan 8.360 nan 0.000 0.491 85 M N 0.599 119.965 119.600 -0.390 0.000 2.132 85 M HA -0.158 4.167 4.480 -0.258 0.000 0.263 85 M C 1.747 177.678 176.300 -0.615 0.000 1.065 85 M CA 1.338 56.183 55.300 -0.759 0.000 1.122 85 M CB 0.156 32.438 32.600 -0.529 0.000 1.365 85 M HN 0.076 nan 8.290 nan 0.000 0.411 86 I N 0.180 120.384 120.570 -0.610 0.000 2.252 86 I HA -0.219 3.796 4.170 -0.258 0.000 0.245 86 I C 2.261 178.152 176.117 -0.376 0.000 1.102 86 I CA 1.499 62.442 61.300 -0.596 0.000 1.385 86 I CB -1.932 35.539 38.000 -0.881 0.000 1.064 86 I HN 0.325 nan 8.210 nan 0.000 0.414 87 T N 1.562 115.921 114.554 -0.324 0.000 2.720 87 T HA -0.156 4.039 4.350 -0.258 0.000 0.268 87 T C 2.066 176.673 174.700 -0.155 0.000 1.037 87 T CA 1.694 63.671 62.100 -0.204 0.000 1.144 87 T CB -0.314 68.464 68.868 -0.150 0.000 0.864 87 T HN 0.466 nan 8.240 nan 0.000 0.444 88 A N 0.774 123.491 122.820 -0.171 0.000 1.902 88 A HA -0.023 4.142 4.320 -0.258 0.000 0.217 88 A C 2.018 179.538 177.584 -0.106 0.000 1.181 88 A CA 1.333 53.304 52.037 -0.110 0.000 0.623 88 A CB -0.921 18.023 19.000 -0.094 0.000 0.818 88 A HN 0.484 nan 8.150 nan 0.000 0.443 89 F N 0.497 120.271 119.950 -0.293 0.000 2.084 89 F HA -0.094 4.278 4.527 -0.258 0.000 0.296 89 F C 1.920 177.615 175.800 -0.175 0.000 1.111 89 F CA 1.764 59.626 58.000 -0.229 0.000 1.224 89 F CB -0.247 38.593 39.000 -0.267 0.000 0.991 89 F HN 0.123 nan 8.300 nan 0.000 0.471 90 L N -0.159 120.996 121.223 -0.113 0.000 2.141 90 L HA -0.158 4.027 4.340 -0.258 0.000 0.209 90 L C 2.287 179.080 176.870 -0.129 0.000 1.094 90 L CA 1.298 56.055 54.840 -0.138 0.000 0.763 90 L CB -0.690 41.300 42.059 -0.115 0.000 0.908 90 L HN 0.199 nan 8.230 nan 0.000 0.437 91 E N -0.602 119.523 120.200 -0.125 0.000 2.107 91 E HA -0.190 4.005 4.350 -0.258 0.000 0.191 91 E C 2.343 178.871 176.600 -0.120 0.000 0.982 91 E CA 1.256 57.596 56.400 -0.099 0.000 0.809 91 E CB 0.020 29.672 29.700 -0.080 0.000 0.756 91 E HN 0.313 nan 8.360 nan 0.000 0.459 92 S N 0.344 115.943 115.700 -0.168 0.000 2.383 92 S HA -0.100 4.215 4.470 -0.258 0.000 0.227 92 S C 1.743 176.221 174.600 -0.203 0.000 1.026 92 S CA 0.883 58.969 58.200 -0.191 0.000 0.981 92 S CB 0.087 63.156 63.200 -0.218 0.000 0.818 92 S HN 0.102 nan 8.310 nan 0.000 0.472 93 M N 1.139 120.595 119.600 -0.240 0.000 2.495 93 M HA 0.351 4.676 4.480 -0.258 0.000 0.237 93 M C 2.064 178.359 176.300 -0.009 0.000 1.131 93 M CA 0.402 55.632 55.300 -0.118 0.000 1.032 93 M CB -1.391 31.157 32.600 -0.086 0.000 1.513 93 M HN 0.466 nan 8.290 nan 0.000 0.488 94 A N 1.841 124.637 122.820 -0.040 0.000 1.892 94 A HA -0.127 4.038 4.320 -0.258 0.000 0.218 94 A C -0.357 177.224 177.584 -0.005 0.000 1.188 94 A CA 1.681 53.714 52.037 -0.008 0.000 0.631 94 A CB -1.943 17.040 19.000 -0.029 0.000 0.822 94 A HN 0.297 nan 8.150 nan 0.000 0.447 95 P HA -0.148 nan 4.420 nan 0.000 0.215 95 P C 1.650 178.945 177.300 -0.008 0.000 1.153 95 P CA 0.993 64.073 63.100 -0.034 0.000 0.853 95 P CB -0.096 31.557 31.700 -0.079 0.000 0.788 96 L N -1.083 120.134 121.223 -0.010 0.000 2.056 96 L HA -0.073 4.112 4.340 -0.258 0.000 0.207 96 L C 2.219 179.116 176.870 0.044 0.000 1.078 96 L CA 1.599 56.445 54.840 0.010 0.000 0.749 96 L CB -1.105 40.947 42.059 -0.011 0.000 0.901 96 L HN -0.145 nan 8.230 nan 0.000 0.433 97 I N -0.433 120.175 120.570 0.063 0.000 2.142 97 I HA -0.297 3.718 4.170 -0.258 0.000 0.240 97 I C 2.320 178.470 176.117 0.055 0.000 1.078 97 I CA 1.614 62.960 61.300 0.076 0.000 1.343 97 I CB -0.306 37.773 38.000 0.131 0.000 1.046 97 I HN 0.324 nan 8.210 nan 0.000 0.405 98 E N 0.463 120.689 120.200 0.044 0.000 2.204 98 E HA -0.176 4.019 4.350 -0.258 0.000 0.195 98 E C 2.084 178.708 176.600 0.039 0.000 0.990 98 E CA 1.497 57.917 56.400 0.034 0.000 0.821 98 E CB -0.084 29.629 29.700 0.021 0.000 0.750 98 E HN 0.528 nan 8.360 nan 0.000 0.477 99 S N -0.121 115.608 115.700 0.050 0.000 2.522 99 S HA 0.022 4.337 4.470 -0.258 0.000 0.227 99 S C 1.461 176.108 174.600 0.080 0.000 0.986 99 S CA 0.852 59.093 58.200 0.067 0.000 0.929 99 S CB -0.127 63.126 63.200 0.088 0.000 0.769 99 S HN 0.289 nan 8.310 nan 0.000 0.529 100 K N 0.427 120.868 120.400 0.068 0.000 3.341 100 K HA -0.236 3.929 4.320 -0.258 0.000 0.305 100 K C 0.774 177.429 176.600 0.092 0.000 1.270 100 K CA 1.785 58.108 56.287 0.060 0.000 0.897 100 K CB -3.033 29.495 32.500 0.047 0.000 1.264 100 K HN 0.713 nan 8.250 nan 0.000 0.468 101 K N -0.739 119.751 120.400 0.150 0.000 2.374 101 K HA 0.261 4.426 4.320 -0.258 0.000 0.196 101 K C 0.565 177.339 176.600 0.291 0.000 1.023 101 K CA -0.074 56.367 56.287 0.256 0.000 1.103 101 K CB 0.190 32.935 32.500 0.408 0.000 0.848 101 K HN 0.465 nan 8.250 nan 0.000 0.528 102 L N 1.088 122.401 121.223 0.150 0.000 2.361 102 L HA 0.090 4.275 4.340 -0.258 0.000 0.278 102 L C 0.677 177.575 176.870 0.047 0.000 1.113 102 L CA 0.123 55.003 54.840 0.066 0.000 0.849 102 L CB 0.226 42.200 42.059 -0.142 0.000 1.155 102 L HN -0.010 nan 8.230 nan 0.000 0.452 103 F N 4.845 124.778 119.950 -0.029 0.000 2.118 103 F HA 0.441 4.814 4.527 -0.258 0.000 0.293 103 F C 0.928 176.682 175.800 -0.077 0.000 1.102 103 F CA 0.942 58.910 58.000 -0.053 0.000 1.247 103 F CB 0.205 39.168 39.000 -0.062 0.000 1.017 103 F HN 0.654 nan 8.300 nan 0.000 0.475 104 A N -1.334 121.540 122.820 0.090 0.000 2.581 104 A HA 0.422 4.587 4.320 -0.258 0.000 0.294 104 A C -1.767 175.799 177.584 -0.032 0.000 1.035 104 A CA -0.712 51.313 52.037 -0.019 0.000 0.684 104 A CB -0.470 18.590 19.000 0.099 0.000 1.282 104 A HN 0.008 nan 8.150 nan 0.000 0.417 105 F N 1.184 121.198 119.950 0.108 0.000 2.444 105 F HA 0.463 4.835 4.527 -0.259 0.000 0.360 105 F C 0.458 176.244 175.800 -0.023 0.000 1.106 105 F CA -0.305 57.741 58.000 0.077 0.000 1.170 105 F CB 1.247 40.256 39.000 0.015 0.000 1.113 105 F HN 0.494 nan 8.300 nan 0.000 0.521 106 L N 5.481 126.813 121.223 0.183 0.000 2.331 106 L HA 0.466 4.651 4.340 -0.258 0.000 0.278 106 L C -0.563 176.267 176.870 -0.068 0.000 1.106 106 L CA -0.044 54.821 54.840 0.041 0.000 0.824 106 L CB 0.819 42.899 42.059 0.035 0.000 1.142 106 L HN 0.342 nan 8.230 nan 0.000 0.443 107 V N 6.011 125.816 119.914 -0.183 0.000 2.235 107 V HA 0.289 4.254 4.120 -0.258 0.000 0.266 107 V C 0.083 175.890 176.094 -0.479 0.000 1.055 107 V CA -0.493 61.578 62.300 -0.383 0.000 0.844 107 V CB 0.502 32.042 31.823 -0.472 0.000 1.097 107 V HN 0.841 nan 8.190 nan 0.000 0.453 108 Q N 3.006 122.585 119.800 -0.370 0.000 2.288 108 Q HA 0.442 4.627 4.340 -0.258 0.000 0.258 108 Q C -1.325 174.429 176.000 -0.410 0.000 0.957 108 Q CA -0.217 55.412 55.803 -0.289 0.000 0.919 108 Q CB 0.734 29.352 28.738 -0.200 0.000 1.185 108 Q HN 0.541 nan 8.270 nan 0.000 0.408 109 F N 1.160 120.991 119.950 -0.198 0.000 2.432 109 F HA 0.269 4.640 4.527 -0.260 0.000 0.329 109 F C 0.892 176.652 175.800 -0.067 0.000 1.076 109 F CA -0.385 57.459 58.000 -0.260 0.000 1.018 109 F CB 1.731 40.385 39.000 -0.577 0.000 1.201 109 F HN 0.517 nan 8.300 nan 0.000 0.489 110 S N 1.050 116.884 115.700 0.224 0.000 2.580 110 S HA 0.172 4.487 4.470 -0.258 0.000 0.261 110 S C 1.494 176.236 174.600 0.235 0.000 1.366 110 S CA 0.082 58.400 58.200 0.197 0.000 0.996 110 S CB 0.653 63.970 63.200 0.195 0.000 0.902 110 S HN 0.870 nan 8.310 nan 0.000 0.566 111 G N 0.258 109.162 108.800 0.174 0.000 2.443 111 G HA2 -0.113 3.692 3.960 -0.258 0.000 0.219 111 G HA3 -0.113 3.692 3.960 -0.258 0.000 0.219 111 G C 1.383 176.385 174.900 0.170 0.000 1.131 111 G CA 1.051 46.247 45.100 0.161 0.000 0.775 111 G HN 0.944 nan 8.290 nan 0.000 0.547 112 T N -2.398 112.258 114.554 0.171 0.000 3.085 112 T HA 0.149 4.344 4.350 -0.258 0.000 0.263 112 T C 0.906 175.705 174.700 0.165 0.000 1.127 112 T CA -0.426 61.753 62.100 0.132 0.000 1.103 112 T CB -0.256 68.677 68.868 0.107 0.000 0.921 112 T HN 0.022 nan 8.240 nan 0.000 0.510 113 F N 3.160 123.171 119.950 0.101 0.000 2.556 113 F HA 0.549 4.920 4.527 -0.260 0.000 0.344 113 F C 0.860 176.789 175.800 0.215 0.000 1.255 113 F CA -1.199 56.862 58.000 0.102 0.000 1.091 113 F CB -0.514 38.543 39.000 0.096 0.000 1.325 113 F HN 0.205 nan 8.300 nan 0.000 0.627 114 G N 3.403 112.062 108.800 -0.235 0.000 2.552 114 G HA2 0.250 4.055 3.960 -0.258 0.000 0.318 114 G HA3 0.250 4.055 3.960 -0.258 0.000 0.318 114 G C -1.163 173.061 174.900 -1.127 0.000 1.240 114 G CA -0.719 44.121 45.100 -0.432 0.000 1.002 114 G HN 0.639 nan 8.290 nan 0.000 0.493 115 C N 2.107 120.334 119.300 -1.789 0.000 2.311 115 C HA 0.642 4.947 4.460 -0.258 0.000 0.357 115 C C 0.967 175.139 174.990 -1.364 0.000 1.086 115 C CA 0.014 57.586 59.018 -2.409 0.000 1.486 115 C CB -2.483 23.824 27.740 -2.388 0.000 1.974 115 C HN 0.845 nan 8.230 nan 0.000 0.508 116 T N 1.138 115.091 114.554 -1.002 0.000 2.907 116 T HA 0.622 4.817 4.350 -0.258 0.000 0.290 116 T C 0.977 175.423 174.700 -0.424 0.000 1.066 116 T CA 0.040 61.789 62.100 -0.585 0.000 1.012 116 T CB 1.502 70.115 68.868 -0.424 0.000 1.184 116 T HN 0.502 nan 8.240 nan 0.000 0.522 117 K N 0.693 120.932 120.400 -0.269 0.000 2.032 117 K HA -0.113 4.052 4.320 -0.258 0.000 0.209 117 K C 1.963 178.490 176.600 -0.122 0.000 1.048 117 K CA 2.478 58.665 56.287 -0.166 0.000 0.927 117 K CB -1.532 30.905 32.500 -0.105 0.000 0.712 117 K HN 0.856 nan 8.250 nan 0.000 0.441 118 E N 0.893 121.022 120.200 -0.118 0.000 2.038 118 E HA -0.142 4.053 4.350 -0.258 0.000 0.195 118 E C 2.220 178.808 176.600 -0.020 0.000 1.000 118 E CA 1.589 57.957 56.400 -0.053 0.000 0.803 118 E CB -0.172 29.493 29.700 -0.059 0.000 0.750 118 E HN 0.611 nan 8.360 nan 0.000 0.448 119 N N -0.106 118.511 118.700 -0.137 0.000 2.166 119 N HA -0.117 4.468 4.740 -0.258 0.000 0.186 119 N C 1.764 177.308 175.510 0.056 0.000 1.019 119 N CA 0.884 53.857 53.050 -0.128 0.000 0.856 119 N CB -0.425 37.640 38.487 -0.703 0.000 0.993 119 N HN 0.006 nan 8.380 nan 0.000 0.426 120 V N 1.251 121.140 119.914 -0.042 0.000 2.343 120 V HA -0.213 3.752 4.120 -0.258 0.000 0.247 120 V C 2.336 178.455 176.094 0.041 0.000 1.051 120 V CA 1.841 64.084 62.300 -0.094 0.000 1.036 120 V CB -1.016 30.678 31.823 -0.216 0.000 0.654 120 V HN 0.328 nan 8.190 nan 0.000 0.451 121 A N -1.083 121.776 122.820 0.066 0.000 1.902 121 A HA -0.265 3.900 4.320 -0.258 0.000 0.217 121 A C 2.164 179.820 177.584 0.121 0.000 1.181 121 A CA 1.982 54.078 52.037 0.098 0.000 0.623 121 A CB -0.777 18.262 19.000 0.064 0.000 0.818 121 A HN 0.613 nan 8.150 nan 0.000 0.443 122 Y N 0.455 120.785 120.300 0.050 0.000 2.224 122 Y HA -0.131 4.264 4.550 -0.258 0.000 0.289 122 Y C 1.937 177.896 175.900 0.098 0.000 1.146 122 Y CA 1.607 59.746 58.100 0.065 0.000 1.182 122 Y CB -0.249 38.319 38.460 0.180 0.000 0.983 122 Y HN 0.230 nan 8.280 nan 0.000 0.524 123 L N -0.371 120.970 121.223 0.196 0.000 2.083 123 L HA -0.272 3.913 4.340 -0.258 0.000 0.209 123 L C 2.402 179.453 176.870 0.302 0.000 1.083 123 L CA 1.598 56.552 54.840 0.190 0.000 0.752 123 L CB -0.538 41.629 42.059 0.179 0.000 0.899 123 L HN 0.270 nan 8.230 nan 0.000 0.433 124 Q N -0.318 119.663 119.800 0.302 0.000 2.119 124 Q HA -0.227 3.958 4.340 -0.258 0.000 0.201 124 Q C 2.187 178.172 176.000 -0.026 0.000 0.972 124 Q CA 1.189 57.116 55.803 0.207 0.000 0.847 124 Q CB -0.040 28.806 28.738 0.179 0.000 0.903 124 Q HN 0.356 nan 8.270 nan 0.000 0.433 125 K N 0.943 121.195 120.400 -0.246 0.000 2.057 125 K HA -0.140 4.025 4.320 -0.258 0.000 0.207 125 K C 1.907 178.000 176.600 -0.846 0.000 1.049 125 K CA 1.027 56.916 56.287 -0.663 0.000 0.931 125 K CB -0.009 31.919 32.500 -0.953 0.000 0.714 125 K HN 0.170 nan 8.250 nan 0.000 0.440 126 I N 0.390 120.663 120.570 -0.496 0.000 2.315 126 I HA -0.251 3.764 4.170 -0.258 0.000 0.248 126 I C 2.508 178.835 176.117 0.350 0.000 1.117 126 I CA 0.788 62.113 61.300 0.041 0.000 1.404 126 I CB -0.191 37.883 38.000 0.123 0.000 1.071 126 I HN 0.150 nan 8.210 nan 0.000 0.419 127 R N 0.803 121.500 120.500 0.329 0.000 2.083 127 R HA -0.277 3.908 4.340 -0.258 0.000 0.237 127 R C 2.397 178.792 176.300 0.159 0.000 1.137 127 R CA 2.083 58.315 56.100 0.220 0.000 0.951 127 R CB -0.841 29.458 30.300 -0.002 0.000 0.851 127 R HN 0.415 nan 8.270 nan 0.000 0.434 128 H N -1.027 118.037 119.070 -0.011 0.000 2.387 128 H HA -0.125 4.276 4.556 -0.259 0.000 0.299 128 H C 1.281 176.670 175.328 0.102 0.000 1.090 128 H CA 2.103 58.138 56.048 -0.021 0.000 1.332 128 H CB -0.265 29.422 29.762 -0.126 0.000 1.386 128 H HN 0.268 nan 8.280 nan 0.000 0.516 129 W N -0.149 121.095 121.300 -0.093 0.000 2.374 129 W HA -0.043 4.461 4.660 -0.259 0.000 0.288 129 W C 0.550 176.823 176.519 -0.411 0.000 1.218 129 W CA 0.660 57.830 57.345 -0.292 0.000 1.245 129 W CB -0.860 28.461 29.460 -0.231 0.000 1.126 129 W HN 0.184 nan 8.180 nan 0.000 0.545 130 F N 0.725 120.764 119.950 0.149 0.000 2.975 130 F HA 0.323 4.695 4.527 -0.258 0.000 0.311 130 F C 1.615 177.456 175.800 0.069 0.000 1.239 130 F CA 0.084 58.154 58.000 0.116 0.000 1.282 130 F CB -0.958 38.148 39.000 0.176 0.000 1.071 130 F HN -0.188 nan 8.300 nan 0.000 0.516 131 K N 0.394 120.844 120.400 0.082 0.000 2.524 131 K HA -0.335 3.830 4.320 -0.258 0.000 0.160 131 K C 0.678 177.321 176.600 0.073 0.000 0.676 131 K CA 2.695 59.006 56.287 0.040 0.000 0.876 131 K CB -1.507 31.000 32.500 0.011 0.000 0.330 131 K HN 0.435 nan 8.250 nan 0.000 1.027 132 D N 0.361 120.807 120.400 0.078 0.000 3.068 132 D HA 0.460 4.945 4.640 -0.258 0.000 0.327 132 D C -0.574 175.785 176.300 0.100 0.000 1.361 132 D CA -0.160 53.876 54.000 0.060 0.000 0.877 132 D CB -0.020 40.797 40.800 0.029 0.000 1.088 132 D HN 0.446 nan 8.370 nan 0.000 0.489 133 L N 1.035 122.367 121.223 0.181 0.000 2.352 133 L HA 0.527 4.712 4.340 -0.258 0.000 0.269 133 L C -1.994 174.980 176.870 0.173 0.000 1.034 133 L CA -2.153 52.831 54.840 0.240 0.000 0.806 133 L CB 1.230 43.586 42.059 0.495 0.000 1.244 133 L HN -0.083 nan 8.230 nan 0.000 0.447 134 P HA 0.195 nan 4.420 nan 0.000 0.275 134 P C -1.049 176.311 177.300 0.100 0.000 1.276 134 P CA 0.027 63.148 63.100 0.035 0.000 0.782 134 P CB 0.429 32.081 31.700 -0.080 0.000 0.851 135 I N 2.980 123.634 120.570 0.141 0.000 2.378 135 I HA 0.453 4.468 4.170 -0.258 0.000 0.291 135 I C 0.356 176.574 176.117 0.169 0.000 0.992 135 I CA -1.102 60.296 61.300 0.162 0.000 1.154 135 I CB 1.679 39.835 38.000 0.261 0.000 1.315 135 I HN 0.298 nan 8.210 nan 0.000 0.448 136 A N 7.903 130.773 122.820 0.082 0.000 2.287 136 A HA 0.702 4.867 4.320 -0.258 0.000 0.317 136 A C -0.478 177.084 177.584 -0.037 0.000 1.220 136 A CA -0.512 51.557 52.037 0.054 0.000 0.835 136 A CB 0.623 19.667 19.000 0.074 0.000 1.180 136 A HN 0.489 nan 8.150 nan 0.000 0.500 137 I N 2.211 122.735 120.570 -0.076 0.000 2.315 137 I HA 0.265 4.279 4.170 -0.258 0.000 0.291 137 I C 0.402 176.477 176.117 -0.071 0.000 1.006 137 I CA -0.045 61.171 61.300 -0.140 0.000 1.265 137 I CB 1.010 38.846 38.000 -0.273 0.000 1.387 137 I HN 0.845 nan 8.210 nan 0.000 0.475 138 E N 7.597 127.767 120.200 -0.050 0.000 2.073 138 E HA 0.451 4.646 4.350 -0.258 0.000 0.269 138 E C -1.310 175.313 176.600 0.038 0.000 0.917 138 E CA -0.536 55.861 56.400 -0.005 0.000 0.757 138 E CB 0.860 30.557 29.700 -0.004 0.000 1.111 138 E HN 0.509 nan 8.360 nan 0.000 0.410 139 L N 4.610 125.851 121.223 0.031 0.000 2.312 139 L HA 0.460 4.645 4.340 -0.258 0.000 0.281 139 L C 0.705 177.650 176.870 0.125 0.000 1.070 139 L CA -0.743 54.127 54.840 0.050 0.000 0.805 139 L CB 0.984 42.973 42.059 -0.116 0.000 1.174 139 L HN 0.483 nan 8.230 nan 0.000 0.434 140 R N 2.723 123.318 120.500 0.159 0.000 2.776 140 R HA 0.273 4.458 4.340 -0.258 0.000 0.391 140 R C -0.907 175.490 176.300 0.162 0.000 1.116 140 R CA -0.124 56.044 56.100 0.113 0.000 1.056 140 R CB 0.067 30.405 30.300 0.063 0.000 1.369 140 R HN 0.667 nan 8.270 nan 0.000 0.590 141 N N 1.102 119.955 118.700 0.254 0.000 2.572 141 N HA -0.016 4.569 4.740 -0.258 0.000 0.287 141 N C 0.291 176.007 175.510 0.345 0.000 1.136 141 N CA -0.191 53.021 53.050 0.270 0.000 0.900 141 N CB 0.925 39.609 38.487 0.327 0.000 1.484 141 N HN -0.011 nan 8.380 nan 0.000 0.526 142 N N 2.174 120.993 118.700 0.199 0.000 2.585 142 N HA -0.172 4.413 4.740 -0.258 0.000 0.188 142 N C 1.277 176.928 175.510 0.235 0.000 1.102 142 N CA 1.267 54.451 53.050 0.222 0.000 0.920 142 N CB -0.156 38.382 38.487 0.085 0.000 0.963 142 N HN 0.508 nan 8.380 nan 0.000 0.447 143 S N -0.801 114.974 115.700 0.125 0.000 2.399 143 S HA -0.140 4.175 4.470 -0.258 0.000 0.231 143 S C 1.534 176.070 174.600 -0.107 0.000 1.022 143 S CA 0.614 58.785 58.200 -0.050 0.000 0.983 143 S CB -1.003 62.031 63.200 -0.276 0.000 0.803 143 S HN 0.527 nan 8.310 nan 0.000 0.480 144 W N 0.541 121.794 121.300 -0.079 0.000 2.467 144 W HA 0.203 4.707 4.660 -0.261 0.000 0.275 144 W C 1.092 177.454 176.519 -0.261 0.000 1.239 144 W CA -0.069 57.126 57.345 -0.250 0.000 1.266 144 W CB -0.481 28.768 29.460 -0.351 0.000 1.112 144 W HN 0.333 nan 8.180 nan 0.000 0.576 145 Y N 0.649 121.030 120.300 0.135 0.000 2.583 145 Y HA 0.162 4.558 4.550 -0.257 0.000 0.294 145 Y C 0.989 176.908 175.900 0.033 0.000 1.170 145 Y CA -0.178 57.932 58.100 0.016 0.000 1.265 145 Y CB -0.735 37.711 38.460 -0.023 0.000 1.119 145 Y HN -0.224 nan 8.280 nan 0.000 0.522 146 Q N 0.581 120.492 119.800 0.184 0.000 2.299 146 Q HA 0.113 4.298 4.340 -0.258 0.000 0.246 146 Q C -1.653 174.367 176.000 0.034 0.000 0.935 146 Q CA -1.854 54.017 55.803 0.115 0.000 0.887 146 Q CB 0.845 29.663 28.738 0.133 0.000 1.223 146 Q HN 0.117 nan 8.270 nan 0.000 0.439 147 P HA -0.226 nan 4.420 nan 0.000 0.218 147 P C 0.843 178.073 177.300 -0.116 0.000 1.152 147 P CA 1.612 64.687 63.100 -0.041 0.000 0.857 147 P CB 0.170 31.846 31.700 -0.040 0.000 0.787 148 N N -1.695 116.857 118.700 -0.248 0.000 2.494 148 N HA -0.077 4.508 4.740 -0.258 0.000 0.182 148 N C 0.956 176.136 175.510 -0.549 0.000 1.076 148 N CA 1.073 53.858 53.050 -0.443 0.000 0.908 148 N CB -0.676 37.423 38.487 -0.645 0.000 0.967 148 N HN 0.203 nan 8.380 nan 0.000 0.449 149 F N -0.214 119.678 119.950 -0.096 0.000 2.577 149 F HA 0.305 4.676 4.527 -0.259 0.000 0.276 149 F C 2.298 178.028 175.800 -0.116 0.000 1.032 149 F CA -0.412 57.517 58.000 -0.118 0.000 1.297 149 F CB -0.526 38.371 39.000 -0.170 0.000 1.061 149 F HN -0.240 nan 8.300 nan 0.000 0.680 150 V N 1.701 121.639 119.914 0.041 0.000 2.233 150 V HA -0.434 3.531 4.120 -0.258 0.000 0.256 150 V C 2.507 178.527 176.094 -0.123 0.000 1.069 150 V CA 2.380 64.608 62.300 -0.121 0.000 1.054 150 V CB -0.680 31.066 31.823 -0.130 0.000 0.664 150 V HN 0.223 nan 8.190 nan 0.000 0.453 151 K N -0.375 119.985 120.400 -0.065 0.000 2.097 151 K HA -0.194 3.971 4.320 -0.258 0.000 0.206 151 K C 2.086 178.685 176.600 -0.002 0.000 1.049 151 K CA 1.636 57.897 56.287 -0.043 0.000 0.933 151 K CB -0.527 31.967 32.500 -0.010 0.000 0.717 151 K HN 0.580 nan 8.250 nan 0.000 0.442 152 Q N 0.141 119.959 119.800 0.031 0.000 2.187 152 Q HA 0.061 4.246 4.340 -0.258 0.000 0.199 152 Q C 1.988 178.057 176.000 0.115 0.000 0.957 152 Q CA 0.808 56.658 55.803 0.078 0.000 0.857 152 Q CB -0.148 28.644 28.738 0.090 0.000 0.929 152 Q HN 0.206 nan 8.270 nan 0.000 0.453 153 M N 0.112 119.758 119.600 0.077 0.000 2.077 153 M HA -0.113 4.212 4.480 -0.258 0.000 0.261 153 M C 1.767 178.116 176.300 0.081 0.000 1.070 153 M CA 1.568 56.914 55.300 0.078 0.000 1.125 153 M CB -0.432 32.180 32.600 0.020 0.000 1.339 153 M HN 0.313 nan 8.290 nan 0.000 0.409 154 L N 0.465 121.659 121.223 -0.047 0.000 2.043 154 L HA -0.275 3.910 4.340 -0.258 0.000 0.212 154 L C 2.685 179.616 176.870 0.101 0.000 1.075 154 L CA 1.888 56.698 54.840 -0.050 0.000 0.752 154 L CB -0.961 40.935 42.059 -0.270 0.000 0.891 154 L HN 0.395 nan 8.230 nan 0.000 0.432 155 Q N 0.216 120.080 119.800 0.106 0.000 2.061 155 Q HA -0.271 3.914 4.340 -0.258 0.000 0.204 155 Q C 2.052 178.144 176.000 0.153 0.000 0.984 155 Q CA 1.975 57.853 55.803 0.125 0.000 0.846 155 Q CB -0.632 28.168 28.738 0.104 0.000 0.902 155 Q HN 0.431 nan 8.270 nan 0.000 0.421 156 F N -0.038 119.944 119.950 0.054 0.000 2.091 156 F HA -0.262 4.110 4.527 -0.258 0.000 0.299 156 F C 1.763 177.627 175.800 0.107 0.000 1.103 156 F CA 1.834 59.879 58.000 0.075 0.000 1.228 156 F CB -0.258 38.795 39.000 0.089 0.000 0.984 156 F HN 0.121 nan 8.300 nan 0.000 0.477 157 M N 1.186 121.004 119.600 0.363 0.000 2.080 157 M HA -0.191 4.134 4.480 -0.258 0.000 0.260 157 M C 2.524 178.894 176.300 0.118 0.000 1.068 157 M CA 2.422 57.905 55.300 0.305 0.000 1.109 157 M CB -1.907 30.842 32.600 0.249 0.000 1.342 157 M HN 0.290 nan 8.290 nan 0.000 0.405 158 K N 0.706 121.162 120.400 0.094 0.000 2.009 158 K HA -0.186 3.979 4.320 -0.258 0.000 0.210 158 K C 1.809 178.377 176.600 -0.054 0.000 1.049 158 K CA 2.071 58.383 56.287 0.042 0.000 0.929 158 K CB -1.403 31.143 32.500 0.075 0.000 0.714 158 K HN 0.612 nan 8.250 nan 0.000 0.440 159 E N 0.530 120.674 120.200 -0.095 0.000 2.085 159 E HA -0.125 4.070 4.350 -0.258 0.000 0.194 159 E C 1.484 177.928 176.600 -0.261 0.000 0.994 159 E CA 1.216 57.519 56.400 -0.162 0.000 0.801 159 E CB -0.048 29.545 29.700 -0.179 0.000 0.743 159 E HN 0.561 nan 8.360 nan 0.000 0.453 160 N N 0.812 119.274 118.700 -0.397 0.000 2.362 160 N HA -0.029 4.556 4.740 -0.258 0.000 0.204 160 N C -0.385 174.749 175.510 -0.627 0.000 1.166 160 N CA 0.167 52.859 53.050 -0.598 0.000 0.831 160 N CB 0.629 38.582 38.487 -0.890 0.000 1.008 160 N HN 0.064 nan 8.380 nan 0.000 0.472 161 Q N -0.762 118.848 119.800 -0.316 0.000 2.450 161 Q HA -0.188 3.997 4.340 -0.258 0.000 0.255 161 Q C -0.804 175.116 176.000 -0.133 0.000 1.003 161 Q CA 0.775 56.459 55.803 -0.199 0.000 1.097 161 Q CB -2.041 26.583 28.738 -0.189 0.000 1.544 161 Q HN 0.301 nan 8.270 nan 0.000 0.531 162 F N 0.246 120.177 119.950 -0.031 0.000 2.495 162 F HA 0.261 4.633 4.527 -0.257 0.000 0.365 162 F C 1.094 176.897 175.800 0.004 0.000 1.090 162 F CA -0.703 57.294 58.000 -0.005 0.000 1.235 162 F CB 1.191 40.205 39.000 0.022 0.000 1.119 162 F HN -0.109 nan 8.300 nan 0.000 0.562 163 S N 5.244 121.077 115.700 0.221 0.000 2.473 163 S HA 0.296 4.611 4.470 -0.258 0.000 0.312 163 S C -0.539 174.113 174.600 0.087 0.000 1.087 163 S CA -0.795 57.474 58.200 0.116 0.000 1.077 163 S CB -0.505 62.740 63.200 0.076 0.000 1.065 163 S HN 0.498 nan 8.310 nan 0.000 0.510 164 L N 7.593 128.864 121.223 0.081 0.000 2.500 164 L HA 0.306 4.491 4.340 -0.258 0.000 0.272 164 L C -0.269 176.603 176.870 0.004 0.000 1.149 164 L CA 0.380 55.241 54.840 0.035 0.000 0.897 164 L CB 0.371 42.458 42.059 0.047 0.000 1.178 164 L HN 0.418 nan 8.230 nan 0.000 0.473 165 V N 7.310 127.216 119.914 -0.013 0.000 2.599 165 V HA 0.003 3.968 4.120 -0.258 0.000 0.300 165 V C 0.750 176.799 176.094 -0.075 0.000 1.034 165 V CA 0.061 62.330 62.300 -0.051 0.000 1.115 165 V CB 0.346 32.156 31.823 -0.021 0.000 0.934 165 V HN 0.567 nan 8.190 nan 0.000 0.485 166 I N 5.678 126.110 120.570 -0.230 0.000 2.379 166 I HA 0.217 4.231 4.170 -0.258 0.000 0.290 166 I C -0.134 175.941 176.117 -0.070 0.000 1.063 166 I CA 0.058 61.186 61.300 -0.287 0.000 1.351 166 I CB 0.915 38.436 38.000 -0.798 0.000 1.410 166 I HN 0.286 nan 8.210 nan 0.000 0.505 167 V N 5.421 125.371 119.914 0.061 0.000 2.435 167 V HA 0.238 4.203 4.120 -0.258 0.000 0.290 167 V C -0.371 175.981 176.094 0.431 0.000 1.030 167 V CA -0.440 61.997 62.300 0.228 0.000 0.881 167 V CB 1.905 33.814 31.823 0.143 0.000 0.983 167 V HN 0.631 nan 8.190 nan 0.000 0.445 168 D N 3.612 124.347 120.400 0.559 0.000 2.458 168 D HA 0.347 4.832 4.640 -0.258 0.000 0.258 168 D C -0.008 176.509 176.300 0.362 0.000 1.134 168 D CA -0.377 53.925 54.000 0.503 0.000 0.915 168 D CB 0.670 41.756 40.800 0.477 0.000 1.028 168 D HN 0.787 nan 8.370 nan 0.000 0.508 169 E N 1.065 121.405 120.200 0.234 0.000 2.249 169 E HA 0.672 4.867 4.350 -0.258 0.000 0.263 169 E C -2.583 174.054 176.600 0.063 0.000 0.950 169 E CA -2.566 53.917 56.400 0.138 0.000 0.827 169 E CB 1.196 30.903 29.700 0.011 0.000 1.220 169 E HN 0.008 nan 8.360 nan 0.000 0.411 170 P HA -0.035 nan 4.420 nan 0.000 0.263 170 P C -0.774 176.533 177.300 0.011 0.000 1.195 170 P CA 0.025 63.156 63.100 0.053 0.000 0.762 170 P CB 0.342 32.184 31.700 0.238 0.000 0.799 171 Q N 3.463 123.243 119.800 -0.033 0.000 3.026 171 Q HA 0.168 4.353 4.340 -0.258 0.000 0.258 171 Q C 0.224 176.124 176.000 -0.166 0.000 1.388 171 Q CA -0.087 55.671 55.803 -0.074 0.000 1.000 171 Q CB -0.344 28.367 28.738 -0.046 0.000 1.634 171 Q HN 0.382 nan 8.270 nan 0.000 0.571 172 I N 3.118 123.519 120.570 -0.281 0.000 2.638 172 I HA 0.082 4.097 4.170 -0.258 0.000 0.286 172 I C -1.618 174.173 176.117 -0.543 0.000 1.088 172 I CA -2.775 58.154 61.300 -0.618 0.000 1.397 172 I CB 0.338 37.736 38.000 -1.003 0.000 1.414 172 I HN 0.113 nan 8.210 nan 0.000 0.566 173 P HA 0.041 nan 4.420 nan 0.000 0.238 173 P C 0.098 177.182 177.300 -0.361 0.000 1.729 173 P CA 0.258 63.124 63.100 -0.390 0.000 1.055 173 P CB -0.346 31.180 31.700 -0.289 0.000 1.980 174 T N -1.964 112.411 114.554 -0.298 0.000 2.709 174 T HA 0.244 4.439 4.350 -0.258 0.000 0.147 174 T C 0.551 175.191 174.700 -0.099 0.000 0.821 174 T CA -0.178 61.816 62.100 -0.178 0.000 0.830 174 T CB 0.360 69.117 68.868 -0.184 0.000 2.347 174 T HN 0.000 nan 8.240 nan 0.000 0.351 175 N N 2.341 120.998 118.700 -0.070 0.000 2.598 175 N HA 0.329 4.914 4.740 -0.258 0.000 0.295 175 N C -2.986 172.518 175.510 -0.011 0.000 1.729 175 N CA -0.792 52.245 53.050 -0.022 0.000 0.877 175 N CB 1.707 40.203 38.487 0.014 0.000 1.405 175 N HN 0.427 nan 8.380 nan 0.000 0.491 176 P HA 0.048 nan 4.420 nan 0.000 0.271 176 P C 0.498 177.762 177.300 -0.061 0.000 1.216 176 P CA -0.129 62.946 63.100 -0.043 0.000 0.776 176 P CB 1.103 32.767 31.700 -0.061 0.000 0.881 177 V N 0.597 120.452 119.914 -0.100 0.000 2.775 177 V HA 0.390 4.355 4.120 -0.258 0.000 0.299 177 V C -2.119 173.839 176.094 -0.227 0.000 1.062 177 V CA -2.023 60.102 62.300 -0.292 0.000 1.063 177 V CB -0.014 31.530 31.823 -0.464 0.000 0.994 177 V HN 0.467 nan 8.190 nan 0.000 0.483 178 P HA 0.226 nan 4.420 nan 0.000 0.276 178 P C -0.751 176.578 177.300 0.049 0.000 1.244 178 P CA -0.512 62.558 63.100 -0.050 0.000 0.801 178 P CB 0.616 32.330 31.700 0.022 0.000 1.006 179 F N 2.917 122.890 119.950 0.038 0.000 2.512 179 F HA 0.133 4.504 4.527 -0.259 0.000 0.350 179 F C -0.460 175.431 175.800 0.151 0.000 1.212 179 F CA -0.123 57.938 58.000 0.102 0.000 1.099 179 F CB -0.666 38.395 39.000 0.103 0.000 1.238 179 F HN 0.193 nan 8.300 nan 0.000 0.600 180 Y N 8.170 128.298 120.300 -0.286 0.000 2.919 180 Y HA 0.445 4.839 4.550 -0.259 0.000 0.341 180 Y C -2.418 173.357 175.900 -0.207 0.000 1.045 180 Y CA -3.337 54.678 58.100 -0.142 0.000 1.218 180 Y CB 0.250 38.729 38.460 0.031 0.000 1.137 180 Y HN 0.396 nan 8.280 nan 0.000 0.577 181 P HA 0.030 nan 4.420 nan 0.000 0.260 181 P C -1.576 175.737 177.300 0.021 0.000 1.207 181 P CA 0.938 63.919 63.100 -0.200 0.000 0.780 181 P CB -0.133 31.507 31.700 -0.100 0.000 0.789 182 Y N 2.469 122.740 120.300 -0.049 0.000 2.424 182 Y HA 0.279 4.674 4.550 -0.258 0.000 0.323 182 Y C -1.279 174.632 175.900 0.019 0.000 1.174 182 Y CA -0.907 57.227 58.100 0.057 0.000 1.060 182 Y CB 1.490 40.130 38.460 0.300 0.000 1.314 182 Y HN -0.026 nan 8.280 nan 0.000 0.439 183 V N 5.962 125.694 119.914 -0.302 0.000 2.353 183 V HA 0.144 4.109 4.120 -0.258 0.000 0.264 183 V C 0.836 176.862 176.094 -0.113 0.000 1.049 183 V CA 0.678 62.882 62.300 -0.161 0.000 0.896 183 V CB 0.672 32.400 31.823 -0.159 0.000 1.025 183 V HN 0.991 nan 8.190 nan 0.000 0.475 184 T N 0.986 115.598 114.554 0.098 0.000 2.978 184 T HA 0.027 4.222 4.350 -0.258 0.000 0.262 184 T C 0.832 175.574 174.700 0.069 0.000 1.063 184 T CA 0.383 62.581 62.100 0.163 0.000 1.140 184 T CB 0.006 68.995 68.868 0.203 0.000 0.886 184 T HN 0.460 nan 8.240 nan 0.000 0.470 185 N N 2.200 120.922 118.700 0.036 0.000 2.483 185 N HA 0.357 4.942 4.740 -0.258 0.000 0.267 185 N C -2.297 173.202 175.510 -0.018 0.000 0.998 185 N CA -2.635 50.418 53.050 0.005 0.000 0.918 185 N CB 2.254 40.747 38.487 0.009 0.000 1.215 185 N HN -0.090 nan 8.380 nan 0.000 0.500 186 P HA -0.020 nan 4.420 nan 0.000 0.226 186 P C 0.284 177.565 177.300 -0.032 0.000 1.153 186 P CA 0.805 63.885 63.100 -0.034 0.000 0.777 186 P CB 0.562 32.240 31.700 -0.036 0.000 0.794 187 N N 0.048 118.722 118.700 -0.043 0.000 2.409 187 N HA 0.032 4.617 4.740 -0.258 0.000 0.179 187 N C 0.707 176.162 175.510 -0.090 0.000 1.032 187 N CA 0.639 53.652 53.050 -0.062 0.000 0.898 187 N CB -0.239 38.206 38.487 -0.070 0.000 0.971 187 N HN 0.285 nan 8.380 nan 0.000 0.441 188 L N -3.634 117.542 121.223 -0.078 0.000 2.643 188 L HA 0.584 4.769 4.340 -0.258 0.000 0.257 188 L C -1.241 175.637 176.870 0.013 0.000 0.922 188 L CA -0.910 53.876 54.840 -0.091 0.000 0.909 188 L CB 1.371 43.233 42.059 -0.328 0.000 1.424 188 L HN -0.365 nan 8.230 nan 0.000 0.422 189 V N 2.971 122.951 119.914 0.110 0.000 2.815 189 V HA 0.790 4.755 4.120 -0.258 0.000 0.314 189 V C -1.004 175.199 176.094 0.182 0.000 1.064 189 V CA -0.595 61.758 62.300 0.089 0.000 0.952 189 V CB 2.048 33.902 31.823 0.052 0.000 1.020 189 V HN 0.826 nan 8.190 nan 0.000 0.439 190 L N 3.077 124.317 121.223 0.028 0.000 2.441 190 L HA 0.645 4.830 4.340 -0.258 0.000 0.270 190 L C -1.283 175.479 176.870 -0.180 0.000 0.973 190 L CA 0.034 54.882 54.840 0.013 0.000 0.842 190 L CB 1.366 43.466 42.059 0.068 0.000 1.239 190 L HN 0.440 nan 8.230 nan 0.000 0.406 191 F N 4.137 123.967 119.950 -0.200 0.000 2.379 191 F HA 0.671 5.042 4.527 -0.260 0.000 0.332 191 F C 0.512 175.984 175.800 -0.546 0.000 1.096 191 F CA -0.224 57.560 58.000 -0.361 0.000 1.105 191 F CB 1.302 39.993 39.000 -0.515 0.000 1.189 191 F HN 0.274 nan 8.300 nan 0.000 0.515 192 R N 3.007 123.294 120.500 -0.355 0.000 2.518 192 R HA 0.334 4.519 4.340 -0.258 0.000 0.296 192 R C -1.952 174.128 176.300 -0.366 0.000 1.080 192 R CA -0.703 55.130 56.100 -0.445 0.000 0.922 192 R CB 1.326 31.495 30.300 -0.218 0.000 1.184 192 R HN 0.347 nan 8.270 nan 0.000 0.445 193 F N 2.837 122.610 119.950 -0.294 0.000 2.405 193 F HA 0.329 4.700 4.527 -0.260 0.000 0.355 193 F C 1.446 177.134 175.800 -0.188 0.000 1.121 193 F CA -0.709 57.179 58.000 -0.186 0.000 1.112 193 F CB 0.831 39.600 39.000 -0.385 0.000 1.126 193 F HN 0.422 nan 8.300 nan 0.000 0.481 194 H N 1.847 121.071 119.070 0.255 0.000 2.542 194 H HA 0.341 4.742 4.556 -0.258 0.000 0.283 194 H C 1.186 176.541 175.328 0.046 0.000 1.059 194 H CA 0.391 56.514 56.048 0.126 0.000 1.162 194 H CB 0.446 30.245 29.762 0.062 0.000 1.539 194 H HN 0.850 nan 8.280 nan 0.000 0.543 195 G N 1.782 110.650 108.800 0.113 0.000 2.795 195 G HA2 -0.258 3.547 3.960 -0.258 0.000 0.664 195 G HA3 -0.258 3.547 3.960 -0.258 0.000 0.664 195 G C -0.208 174.379 174.900 -0.522 0.000 1.381 195 G CA -0.835 44.032 45.100 -0.388 0.000 0.853 195 G HN 0.443 nan 8.290 nan 0.000 0.545 196 R N 0.130 119.845 120.500 -1.308 0.000 2.881 196 R HA 0.213 4.398 4.340 -0.258 0.000 0.331 196 R C 0.385 176.394 176.300 -0.484 0.000 1.207 196 R CA -0.592 55.054 56.100 -0.758 0.000 1.265 196 R CB 0.330 30.244 30.300 -0.644 0.000 1.351 196 R HN 0.358 nan 8.270 nan 0.000 0.613 197 N N 1.341 119.952 118.700 -0.148 0.000 2.906 197 N HA 0.055 4.640 4.740 -0.258 0.000 0.282 197 N C 1.117 176.828 175.510 0.336 0.000 1.293 197 N CA -0.103 53.074 53.050 0.211 0.000 1.059 197 N CB 0.391 39.031 38.487 0.256 0.000 1.388 197 N HN 0.421 nan 8.380 nan 0.000 0.533 198 A N 0.624 123.558 122.820 0.191 0.000 1.873 198 A HA 0.008 4.173 4.320 -0.258 0.000 0.218 198 A C 1.260 178.968 177.584 0.207 0.000 1.193 198 A CA 1.305 53.435 52.037 0.155 0.000 0.629 198 A CB -0.954 18.077 19.000 0.052 0.000 0.826 198 A HN 0.515 nan 8.150 nan 0.000 0.447 199 A N -1.542 121.393 122.820 0.191 0.000 2.492 199 A HA 0.466 4.631 4.320 -0.258 0.000 0.254 199 A C 1.385 179.114 177.584 0.243 0.000 1.091 199 A CA 0.648 52.798 52.037 0.187 0.000 0.768 199 A CB -0.567 18.520 19.000 0.145 0.000 1.028 199 A HN 2.087 nan 8.150 nan 0.000 0.498 200 G N 1.188 110.128 108.800 0.233 0.000 2.284 200 G HA2 -0.214 3.591 3.960 -0.258 0.000 0.201 200 G HA3 -0.214 3.591 3.960 -0.258 0.000 0.201 200 G C 0.053 175.153 174.900 0.332 0.000 0.998 200 G CA 0.001 45.263 45.100 0.270 0.000 0.651 200 G HN 1.343 nan 8.290 nan 0.000 0.489 201 W N 2.235 123.559 121.300 0.041 0.000 2.287 201 W HA 0.645 5.300 4.660 -0.008 0.000 0.313 201 W C -0.266 176.119 176.519 -0.224 0.000 1.267 201 W CA -0.359 56.762 57.345 -0.373 0.000 1.201 201 W CB 0.773 29.702 29.460 -0.886 0.000 1.196 201 W HN 0.249 nan 8.180 nan 0.000 0.536 202 L N 5.039 125.556 121.223 -1.177 0.000 2.354 202 L HA 0.797 4.982 4.340 -0.258 0.000 0.264 202 L C 0.539 176.381 176.870 -1.714 0.000 1.008 202 L CA -1.193 52.912 54.840 -1.226 0.000 0.819 202 L CB 0.642 42.386 42.059 -0.525 0.000 1.339 202 L HN 0.750 nan 8.230 nan 0.000 0.420 203 A N 1.061 123.077 122.820 -1.339 0.000 2.462 203 A HA 0.490 4.655 4.320 -0.258 0.000 0.243 203 A C 0.924 178.282 177.584 -0.377 0.000 1.076 203 A CA 0.127 51.729 52.037 -0.724 0.000 0.773 203 A CB -0.346 18.454 19.000 -0.332 0.000 1.010 203 A HN 1.213 nan 8.150 nan 0.000 0.493 204 N N -0.076 118.507 118.700 -0.194 0.000 2.741 204 N HA -0.168 4.417 4.740 -0.258 0.000 0.250 204 N C -0.627 174.824 175.510 -0.098 0.000 1.115 204 N CA 1.610 54.603 53.050 -0.095 0.000 0.724 204 N CB -1.007 37.435 38.487 -0.074 0.000 1.090 204 N HN 0.880 nan 8.380 nan 0.000 0.558 205 D N -0.239 120.074 120.400 -0.145 0.000 2.280 205 D HA 0.588 5.073 4.640 -0.258 0.000 0.243 205 D C 0.967 177.306 176.300 0.064 0.000 1.129 205 D CA 0.108 54.066 54.000 -0.070 0.000 0.848 205 D CB 1.112 41.830 40.800 -0.137 0.000 1.107 205 D HN 0.203 nan 8.370 nan 0.000 0.471 206 A N 4.312 127.171 122.820 0.065 0.000 2.014 206 A HA -0.081 4.084 4.320 -0.258 0.000 0.218 206 A C 1.656 179.315 177.584 0.126 0.000 1.163 206 A CA 0.728 52.824 52.037 0.098 0.000 0.652 206 A CB -0.200 18.837 19.000 0.062 0.000 0.808 206 A HN 0.580 nan 8.150 nan 0.000 0.449 207 E N -0.674 119.595 120.200 0.115 0.000 2.478 207 E HA -0.144 4.051 4.350 -0.258 0.000 0.198 207 E C 1.474 178.179 176.600 0.176 0.000 1.046 207 E CA -0.002 56.465 56.400 0.112 0.000 0.870 207 E CB -0.419 29.330 29.700 0.083 0.000 0.818 207 E HN 0.897 nan 8.360 nan 0.000 0.527 208 W N 2.195 123.518 121.300 0.038 0.000 2.387 208 W HA -0.221 4.294 4.660 -0.241 0.000 0.272 208 W C 1.933 178.508 176.519 0.093 0.000 1.224 208 W CA 1.159 58.556 57.345 0.086 0.000 1.210 208 W CB -0.009 29.531 29.460 0.134 0.000 1.125 208 W HN 0.105 nan 8.180 nan 0.000 0.572 209 R N 1.112 121.636 120.500 0.041 0.000 2.103 209 R HA -0.223 3.962 4.340 -0.258 0.000 0.242 209 R C 2.113 178.334 176.300 -0.132 0.000 1.142 209 R CA 2.270 58.340 56.100 -0.049 0.000 0.960 209 R CB -0.187 30.132 30.300 0.032 0.000 0.858 209 R HN -0.020 nan 8.270 nan 0.000 0.439 210 K N 0.394 120.740 120.400 -0.090 0.000 2.166 210 K HA -0.001 4.164 4.320 -0.258 0.000 0.201 210 K C 1.900 178.412 176.600 -0.147 0.000 1.052 210 K CA 0.974 57.209 56.287 -0.085 0.000 0.969 210 K CB -0.068 32.416 32.500 -0.027 0.000 0.761 210 K HN 0.247 nan 8.250 nan 0.000 0.459 211 K N 1.475 121.768 120.400 -0.179 0.000 2.155 211 K HA -0.068 4.097 4.320 -0.258 0.000 0.203 211 K C 2.155 178.425 176.600 -0.549 0.000 1.052 211 K CA 0.920 57.091 56.287 -0.193 0.000 0.948 211 K CB -0.094 32.455 32.500 0.081 0.000 0.728 211 K HN 0.211 nan 8.250 nan 0.000 0.448 212 R N 0.996 120.830 120.500 -1.109 0.000 2.241 212 R HA -0.074 4.111 4.340 -0.258 0.000 0.224 212 R C 1.029 177.059 176.300 -0.451 0.000 1.101 212 R CA 1.734 57.036 56.100 -1.330 0.000 0.995 212 R CB -0.505 28.959 30.300 -1.393 0.000 0.870 212 R HN 0.061 nan 8.270 nan 0.000 0.463 213 T N -1.933 112.465 114.554 -0.259 0.000 3.380 213 T HA 0.275 4.470 4.350 -0.258 0.000 0.289 213 T C -0.329 174.365 174.700 -0.010 0.000 1.012 213 T CA -0.758 61.307 62.100 -0.059 0.000 0.944 213 T CB 0.451 69.325 68.868 0.010 0.000 1.172 213 T HN 0.093 nan 8.240 nan 0.000 0.502 214 L N 2.419 123.629 121.223 -0.023 0.000 2.287 214 L HA 0.720 4.905 4.340 -0.258 0.000 0.280 214 L C -1.536 175.416 176.870 0.136 0.000 1.055 214 L CA -0.951 53.911 54.840 0.037 0.000 0.863 214 L CB -0.155 41.913 42.059 0.014 0.000 1.245 214 L HN 0.439 nan 8.230 nan 0.000 0.432 215 Y N 2.920 123.178 120.300 -0.071 0.000 2.521 215 Y HA 0.333 4.725 4.550 -0.263 0.000 0.328 215 Y C -1.463 174.372 175.900 -0.109 0.000 1.151 215 Y CA -1.013 57.008 58.100 -0.130 0.000 1.054 215 Y CB 1.320 39.609 38.460 -0.284 0.000 1.338 215 Y HN 0.632 nan 8.280 nan 0.000 0.453 216 H N 4.881 123.597 119.070 -0.590 0.000 2.697 216 H HA 0.408 4.808 4.556 -0.260 0.000 0.270 216 H C -1.553 173.523 175.328 -0.419 0.000 1.188 216 H CA -0.510 55.322 56.048 -0.361 0.000 1.322 216 H CB 0.082 29.683 29.762 -0.269 0.000 1.405 216 H HN 0.561 nan 8.280 nan 0.000 0.502 217 Y N 3.496 123.648 120.300 -0.247 0.000 2.802 217 Y HA -0.128 4.270 4.550 -0.254 0.000 0.333 217 Y C 1.040 176.816 175.900 -0.206 0.000 1.244 217 Y CA 0.386 58.433 58.100 -0.087 0.000 1.558 217 Y CB -0.279 38.186 38.460 0.008 0.000 1.233 217 Y HN 0.753 nan 8.280 nan 0.000 0.547 218 N N -0.054 118.694 118.700 0.080 0.000 2.317 218 N HA -0.024 4.561 4.740 -0.258 0.000 0.245 218 N C 1.148 176.682 175.510 0.040 0.000 1.294 218 N CA 0.235 53.324 53.050 0.065 0.000 0.924 218 N CB 0.095 38.616 38.487 0.057 0.000 1.186 218 N HN 0.587 nan 8.380 nan 0.000 0.495 219 T N -1.554 113.018 114.554 0.030 0.000 2.803 219 T HA -0.234 3.961 4.350 -0.258 0.000 0.269 219 T C 1.458 176.155 174.700 -0.005 0.000 1.052 219 T CA 1.871 63.975 62.100 0.007 0.000 1.136 219 T CB -0.248 68.626 68.868 0.011 0.000 0.864 219 T HN 0.618 nan 8.240 nan 0.000 0.467 220 Q N 0.922 120.725 119.800 0.006 0.000 2.020 220 Q HA -0.026 4.159 4.340 -0.258 0.000 0.198 220 Q C 2.121 178.106 176.000 -0.025 0.000 0.974 220 Q CA 2.033 57.834 55.803 -0.005 0.000 0.829 220 Q CB -0.428 28.315 28.738 0.008 0.000 0.894 220 Q HN 0.656 nan 8.270 nan 0.000 0.433 221 E N -0.200 120.000 120.200 0.000 0.000 2.118 221 E HA -0.173 4.022 4.350 -0.258 0.000 0.195 221 E C 1.846 178.338 176.600 -0.179 0.000 0.992 221 E CA 1.151 57.527 56.400 -0.039 0.000 0.804 221 E CB -0.128 29.664 29.700 0.154 0.000 0.741 221 E HN 0.370 nan 8.360 nan 0.000 0.458 222 I N 0.996 121.488 120.570 -0.131 0.000 2.226 222 I HA -0.227 3.788 4.170 -0.258 0.000 0.245 222 I C 2.467 178.495 176.117 -0.148 0.000 1.100 222 I CA 1.118 62.314 61.300 -0.173 0.000 1.374 222 I CB -1.400 36.547 38.000 -0.089 0.000 1.057 222 I HN 0.042 nan 8.210 nan 0.000 0.413 223 A N 0.735 123.498 122.820 -0.096 0.000 1.908 223 A HA -0.215 3.950 4.320 -0.258 0.000 0.218 223 A C 1.991 179.522 177.584 -0.089 0.000 1.181 223 A CA 1.961 53.953 52.037 -0.073 0.000 0.627 223 A CB -0.560 18.413 19.000 -0.045 0.000 0.818 223 A HN 0.397 nan 8.150 nan 0.000 0.445 224 D N 0.034 120.365 120.400 -0.114 0.000 2.117 224 D HA -0.081 4.404 4.640 -0.258 0.000 0.198 224 D C 1.999 178.203 176.300 -0.159 0.000 0.982 224 D CA 1.023 54.954 54.000 -0.114 0.000 0.828 224 D CB -0.367 40.358 40.800 -0.124 0.000 0.967 224 D HN 0.443 nan 8.370 nan 0.000 0.464 225 L N 0.879 121.919 121.223 -0.305 0.000 2.083 225 L HA -0.139 4.046 4.340 -0.258 0.000 0.209 225 L C 2.566 179.301 176.870 -0.224 0.000 1.083 225 L CA 0.758 55.352 54.840 -0.410 0.000 0.752 225 L CB -0.275 41.255 42.059 -0.881 0.000 0.899 225 L HN -0.068 nan 8.230 nan 0.000 0.433 226 S N -0.539 115.057 115.700 -0.172 0.000 2.368 226 S HA -0.248 4.066 4.470 -0.258 0.000 0.225 226 S C 1.889 176.449 174.600 -0.067 0.000 1.030 226 S CA 1.423 59.562 58.200 -0.101 0.000 0.999 226 S CB -0.198 62.960 63.200 -0.069 0.000 0.844 226 S HN 0.426 nan 8.310 nan 0.000 0.459 227 E N 0.953 121.126 120.200 -0.044 0.000 2.160 227 E HA -0.155 4.040 4.350 -0.258 0.000 0.195 227 E C 2.052 178.673 176.600 0.034 0.000 0.991 227 E CA 0.969 57.367 56.400 -0.004 0.000 0.810 227 E CB -0.178 29.523 29.700 0.002 0.000 0.742 227 E HN 0.497 nan 8.360 nan 0.000 0.466 228 A N 0.271 123.132 122.820 0.067 0.000 1.854 228 A HA -0.108 4.057 4.320 -0.258 0.000 0.214 228 A C 2.393 180.053 177.584 0.126 0.000 1.192 228 A CA 1.225 53.374 52.037 0.186 0.000 0.611 228 A CB -0.696 18.571 19.000 0.445 0.000 0.832 228 A HN 0.201 nan 8.150 nan 0.000 0.442 229 V N 0.024 119.845 119.914 -0.155 0.000 2.324 229 V HA -0.283 3.682 4.120 -0.258 0.000 0.250 229 V C 2.523 178.605 176.094 -0.021 0.000 1.060 229 V CA 2.092 64.200 62.300 -0.320 0.000 1.042 229 V CB -0.709 30.862 31.823 -0.420 0.000 0.650 229 V HN 0.602 nan 8.190 nan 0.000 0.450 230 L N 0.092 121.308 121.223 -0.011 0.000 2.056 230 L HA -0.186 3.998 4.340 -0.258 0.000 0.207 230 L C 2.807 179.705 176.870 0.047 0.000 1.078 230 L CA 2.010 56.861 54.840 0.018 0.000 0.749 230 L CB -0.297 41.766 42.059 0.006 0.000 0.901 230 L HN 0.321 nan 8.230 nan 0.000 0.433 231 K N -0.616 119.823 120.400 0.065 0.000 2.148 231 K HA -0.130 4.035 4.320 -0.258 0.000 0.204 231 K C 1.921 178.569 176.600 0.080 0.000 1.050 231 K CA 1.257 57.584 56.287 0.067 0.000 0.942 231 K CB -0.231 32.313 32.500 0.073 0.000 0.724 231 K HN 0.328 nan 8.250 nan 0.000 0.446 232 M N 0.911 120.595 119.600 0.141 0.000 2.419 232 M HA 0.048 4.373 4.480 -0.258 0.000 0.264 232 M C 2.313 178.679 176.300 0.110 0.000 1.082 232 M CA 1.700 57.086 55.300 0.144 0.000 1.119 232 M CB -0.862 31.909 32.600 0.284 0.000 1.398 232 M HN 0.492 nan 8.290 nan 0.000 0.453 233 S N -0.319 115.444 115.700 0.106 0.000 2.447 233 S HA -0.141 4.174 4.470 -0.258 0.000 0.233 233 S C 1.818 176.445 174.600 0.044 0.000 1.006 233 S CA 0.777 59.022 58.200 0.076 0.000 0.957 233 S CB -0.274 62.964 63.200 0.063 0.000 0.773 233 S HN 0.362 nan 8.310 nan 0.000 0.507 234 Q N 1.342 121.163 119.800 0.036 0.000 2.167 234 Q HA 0.041 4.226 4.340 -0.258 0.000 0.202 234 Q C 1.674 177.679 176.000 0.008 0.000 0.970 234 Q CA 1.574 57.388 55.803 0.019 0.000 0.855 234 Q CB -0.144 28.603 28.738 0.015 0.000 0.911 234 Q HN 0.782 nan 8.270 nan 0.000 0.438 235 E N -1.368 118.835 120.200 0.006 0.000 2.481 235 E HA 0.347 4.542 4.350 -0.258 0.000 0.198 235 E C -0.518 176.073 176.600 -0.016 0.000 1.027 235 E CA 0.026 56.415 56.400 -0.018 0.000 0.900 235 E CB 1.035 30.707 29.700 -0.046 0.000 0.993 235 E HN 0.159 nan 8.360 nan 0.000 0.482 236 A N 0.633 123.458 122.820 0.008 0.000 2.469 236 A HA 0.447 4.612 4.320 -0.258 0.000 0.299 236 A C 0.131 177.726 177.584 0.018 0.000 1.098 236 A CA -0.675 51.368 52.037 0.011 0.000 0.737 236 A CB 1.672 20.691 19.000 0.033 0.000 1.312 236 A HN -0.085 nan 8.150 nan 0.000 0.414 237 K N 0.361 120.765 120.400 0.006 0.000 1.997 237 K HA 0.062 4.227 4.320 -0.258 0.000 0.212 237 K C -0.036 176.581 176.600 0.028 0.000 1.033 237 K CA 0.772 57.062 56.287 0.006 0.000 0.950 237 K CB -0.136 32.354 32.500 -0.018 0.000 0.751 237 K HN 0.710 nan 8.250 nan 0.000 0.444 238 E N 1.377 121.589 120.200 0.019 0.000 2.301 238 E HA 0.219 4.414 4.350 -0.258 0.000 0.275 238 E C -0.896 175.817 176.600 0.188 0.000 1.030 238 E CA -0.182 56.269 56.400 0.085 0.000 0.852 238 E CB 1.943 31.615 29.700 -0.046 0.000 1.060 238 E HN -0.099 nan 8.360 nan 0.000 0.401 239 V N 1.692 121.769 119.914 0.272 0.000 2.488 239 V HA 0.413 4.378 4.120 -0.258 0.000 0.293 239 V C 0.275 176.497 176.094 0.214 0.000 1.027 239 V CA -0.890 61.580 62.300 0.284 0.000 0.862 239 V CB 1.897 33.846 31.823 0.210 0.000 1.008 239 V HN 0.732 nan 8.190 nan 0.000 0.428 240 G N 3.028 111.914 108.800 0.143 0.000 2.412 240 G HA2 0.682 4.487 3.960 -0.258 0.000 0.318 240 G HA3 0.682 4.487 3.960 -0.258 0.000 0.318 240 G C -1.117 173.696 174.900 -0.145 0.000 1.146 240 G CA -0.560 44.319 45.100 -0.367 0.000 0.882 240 G HN 0.593 nan 8.290 nan 0.000 0.501 241 V N 2.701 122.485 119.914 -0.216 0.000 2.668 241 V HA 0.380 4.345 4.120 -0.258 0.000 0.304 241 V C -0.906 175.056 176.094 -0.220 0.000 1.071 241 V CA -0.724 61.445 62.300 -0.219 0.000 0.894 241 V CB 1.765 33.501 31.823 -0.146 0.000 1.008 241 V HN 0.593 nan 8.190 nan 0.000 0.425 242 I N 4.586 124.957 120.570 -0.331 0.000 2.411 242 I HA 0.427 4.442 4.170 -0.258 0.000 0.284 242 I C -0.685 175.298 176.117 -0.223 0.000 1.012 242 I CA -0.417 60.770 61.300 -0.188 0.000 1.119 242 I CB 1.450 39.342 38.000 -0.181 0.000 1.261 242 I HN 0.429 nan 8.210 nan 0.000 0.448 243 F N 5.210 125.122 119.950 -0.064 0.000 2.444 243 F HA 0.179 4.551 4.527 -0.260 0.000 0.360 243 F C 1.438 177.266 175.800 0.047 0.000 1.106 243 F CA 0.116 58.165 58.000 0.082 0.000 1.170 243 F CB 0.399 39.490 39.000 0.151 0.000 1.113 243 F HN 0.461 nan 8.300 nan 0.000 0.521 244 N N 2.061 120.830 118.700 0.114 0.000 2.184 244 N HA -0.040 4.545 4.740 -0.258 0.000 0.206 244 N C -0.013 175.577 175.510 0.133 0.000 1.151 244 N CA -0.073 53.015 53.050 0.063 0.000 0.878 244 N CB -0.036 38.368 38.487 -0.138 0.000 1.014 244 N HN 0.402 nan 8.380 nan 0.000 0.512 245 N N 0.304 119.134 118.700 0.217 0.000 3.178 245 N HA 0.004 4.589 4.740 -0.258 0.000 0.300 245 N C -0.258 175.345 175.510 0.155 0.000 1.242 245 N CA 0.084 53.244 53.050 0.183 0.000 1.192 245 N CB 0.045 38.658 38.487 0.211 0.000 1.463 245 N HN 0.051 nan 8.380 nan 0.000 0.539 246 N N -0.364 118.407 118.700 0.118 0.000 2.177 246 N HA 0.135 4.720 4.740 -0.258 0.000 0.218 246 N C 0.533 176.066 175.510 0.038 0.000 1.182 246 N CA -0.189 52.919 53.050 0.096 0.000 0.882 246 N CB 0.416 38.976 38.487 0.121 0.000 1.052 246 N HN 0.172 nan 8.380 nan 0.000 0.519 247 S N -1.219 114.496 115.700 0.025 0.000 2.400 247 S HA -0.064 4.251 4.470 -0.258 0.000 0.232 247 S C 1.663 176.264 174.600 0.001 0.000 1.025 247 S CA 1.456 59.655 58.200 -0.001 0.000 0.993 247 S CB -0.253 62.936 63.200 -0.019 0.000 0.808 247 S HN 0.569 nan 8.310 nan 0.000 0.478 248 G N -0.621 108.186 108.800 0.013 0.000 2.744 248 G HA2 0.405 4.210 3.960 -0.258 0.000 0.211 248 G HA3 0.405 4.210 3.960 -0.258 0.000 0.211 248 G C 0.861 175.764 174.900 0.006 0.000 1.146 248 G CA 0.397 45.500 45.100 0.005 0.000 0.787 248 G HN 0.817 nan 8.290 nan 0.000 0.534 249 G N 0.350 109.161 108.800 0.019 0.000 2.138 249 G HA2 -0.197 3.608 3.960 -0.258 0.000 0.193 249 G HA3 -0.197 3.608 3.960 -0.258 0.000 0.193 249 G C 0.433 175.351 174.900 0.030 0.000 0.998 249 G CA 0.440 45.553 45.100 0.023 0.000 0.668 249 G HN 0.421 nan 8.290 nan 0.000 0.516 250 D N 0.280 120.708 120.400 0.047 0.000 2.348 250 D HA 0.442 4.927 4.640 -0.258 0.000 0.211 250 D C 2.453 178.754 176.300 0.002 0.000 0.998 250 D CA 1.035 55.056 54.000 0.034 0.000 0.873 250 D CB 0.062 40.932 40.800 0.116 0.000 0.925 250 D HN 0.561 nan 8.370 nan 0.000 0.524 251 A N 1.423 124.302 122.820 0.100 0.000 1.873 251 A HA -0.151 4.013 4.320 -0.258 0.000 0.218 251 A C 2.326 179.888 177.584 -0.036 0.000 1.193 251 A CA 2.085 54.210 52.037 0.146 0.000 0.629 251 A CB -1.038 18.132 19.000 0.284 0.000 0.826 251 A HN 0.272 nan 8.150 nan 0.000 0.447 252 A N -0.766 122.070 122.820 0.025 0.000 1.902 252 A HA -0.185 3.980 4.320 -0.258 0.000 0.217 252 A C 2.047 179.561 177.584 -0.116 0.000 1.181 252 A CA 1.924 53.950 52.037 -0.019 0.000 0.623 252 A CB -0.565 18.551 19.000 0.193 0.000 0.818 252 A HN 0.694 nan 8.150 nan 0.000 0.443 253 E N -0.003 119.991 120.200 -0.343 0.000 2.031 253 E HA -0.208 3.987 4.350 -0.258 0.000 0.193 253 E C 1.850 178.259 176.600 -0.318 0.000 0.994 253 E CA 1.445 57.545 56.400 -0.499 0.000 0.800 253 E CB -0.248 29.000 29.700 -0.753 0.000 0.752 253 E HN 0.773 nan 8.360 nan 0.000 0.447 254 N N -0.260 118.213 118.700 -0.379 0.000 2.205 254 N HA -0.175 4.410 4.740 -0.258 0.000 0.186 254 N C 1.705 176.725 175.510 -0.816 0.000 1.015 254 N CA 0.691 53.474 53.050 -0.444 0.000 0.862 254 N CB -0.088 38.272 38.487 -0.212 0.000 0.986 254 N HN 0.174 nan 8.380 nan 0.000 0.429 255 A N 0.950 123.141 122.820 -1.048 0.000 1.897 255 A HA -0.013 4.152 4.320 -0.258 0.000 0.215 255 A C 2.049 179.396 177.584 -0.396 0.000 1.181 255 A CA 0.829 52.243 52.037 -1.039 0.000 0.620 255 A CB -0.455 18.134 19.000 -0.684 0.000 0.821 255 A HN 0.158 nan 8.150 nan 0.000 0.443 256 L N -0.850 120.227 121.223 -0.243 0.000 2.291 256 L HA -0.155 4.030 4.340 -0.258 0.000 0.214 256 L C 2.708 179.528 176.870 -0.083 0.000 1.120 256 L CA 0.841 55.621 54.840 -0.099 0.000 0.799 256 L CB -0.485 41.580 42.059 0.009 0.000 0.925 256 L HN 0.469 nan 8.230 nan 0.000 0.446 257 Q N -0.311 119.414 119.800 -0.124 0.000 2.079 257 Q HA -0.239 3.946 4.340 -0.258 0.000 0.200 257 Q C 2.286 178.239 176.000 -0.078 0.000 0.974 257 Q CA 1.741 57.490 55.803 -0.090 0.000 0.840 257 Q CB -0.121 28.550 28.738 -0.112 0.000 0.898 257 Q HN 0.500 nan 8.270 nan 0.000 0.430 258 M N 0.262 119.801 119.600 -0.102 0.000 2.200 258 M HA -0.218 4.107 4.480 -0.258 0.000 0.265 258 M C 2.194 178.479 176.300 -0.025 0.000 1.066 258 M CA 1.469 56.750 55.300 -0.032 0.000 1.127 258 M CB 0.044 32.692 32.600 0.079 0.000 1.379 258 M HN 0.126 nan 8.290 nan 0.000 0.420 259 Q N 0.065 119.839 119.800 -0.043 0.000 2.135 259 Q HA -0.228 3.957 4.340 -0.258 0.000 0.204 259 Q C 2.123 178.108 176.000 -0.026 0.000 0.981 259 Q CA 2.231 58.015 55.803 -0.031 0.000 0.856 259 Q CB -0.001 28.712 28.738 -0.042 0.000 0.902 259 Q HN 0.428 nan 8.270 nan 0.000 0.425 260 K N -0.838 119.546 120.400 -0.028 0.000 2.062 260 K HA -0.041 4.124 4.320 -0.258 0.000 0.205 260 K C 1.963 178.552 176.600 -0.019 0.000 1.051 260 K CA 1.161 57.436 56.287 -0.020 0.000 0.941 260 K CB -0.593 31.896 32.500 -0.017 0.000 0.719 260 K HN 0.313 nan 8.250 nan 0.000 0.440 261 V N 1.203 121.103 119.914 -0.023 0.000 2.515 261 V HA -0.077 3.888 4.120 -0.258 0.000 0.250 261 V C 2.244 178.327 176.094 -0.019 0.000 1.058 261 V CA 1.754 64.040 62.300 -0.022 0.000 1.064 261 V CB -0.428 31.377 31.823 -0.030 0.000 0.675 261 V HN 0.365 nan 8.190 nan 0.000 0.461 262 L N -0.120 121.093 121.223 -0.017 0.000 2.558 262 L HA 0.198 4.383 4.340 -0.258 0.000 0.225 262 L C 0.888 177.752 176.870 -0.011 0.000 1.128 262 L CA 0.184 55.016 54.840 -0.014 0.000 0.868 262 L CB -0.423 41.629 42.059 -0.012 0.000 1.006 262 L HN 0.525 nan 8.230 nan 0.000 0.454 263 N N 1.498 120.190 118.700 -0.013 0.000 2.573 263 N HA -0.202 4.383 4.740 -0.258 0.000 0.280 263 N C -1.208 174.295 175.510 -0.011 0.000 1.187 263 N CA 0.575 53.618 53.050 -0.012 0.000 0.717 263 N CB -1.037 37.445 38.487 -0.009 0.000 0.899 263 N HN 0.256 nan 8.380 nan 0.000 0.546 264 L N 0.773 121.987 121.223 -0.014 0.000 2.341 264 L HA 0.614 4.799 4.340 -0.258 0.000 0.267 264 L C 0.813 177.672 176.870 -0.019 0.000 1.009 264 L CA -0.960 53.871 54.840 -0.015 0.000 0.819 264 L CB 2.079 44.128 42.059 -0.016 0.000 1.323 264 L HN 0.225 nan 8.230 nan 0.000 0.425 265 S N -0.925 114.764 115.700 -0.018 0.000 2.561 265 S HA 0.846 5.161 4.470 -0.258 0.000 0.282 265 S C -0.734 173.849 174.600 -0.028 0.000 1.123 265 S CA -0.096 58.091 58.200 -0.022 0.000 1.011 265 S CB 1.279 64.469 63.200 -0.017 0.000 1.244 265 S HN 0.595 nan 8.310 nan 0.000 0.503 266 Y N -0.365 119.917 120.300 -0.030 0.000 2.521 266 Y HA 0.577 4.972 4.550 -0.258 0.000 0.328 266 Y C -1.591 174.289 175.900 -0.033 0.000 1.151 266 Y CA -1.199 56.879 58.100 -0.036 0.000 1.054 266 Y CB 1.142 39.569 38.460 -0.054 0.000 1.338 266 Y HN 0.763 nan 8.280 nan 0.000 0.453 267 D N 1.408 121.792 120.400 -0.027 0.000 2.879 267 D HA 0.267 4.752 4.640 -0.258 0.000 0.351 267 D C -0.563 175.723 176.300 -0.023 0.000 1.239 267 D CA 0.031 54.018 54.000 -0.023 0.000 0.771 267 D CB 0.082 40.877 40.800 -0.009 0.000 1.176 267 D HN 0.572 nan 8.370 nan 0.000 0.496 268 D N -0.321 120.049 120.400 -0.049 0.000 2.446 268 D HA 0.309 4.793 4.640 -0.258 0.000 0.288 268 D C 0.940 177.173 176.300 -0.111 0.000 1.195 268 D CA -0.493 53.467 54.000 -0.066 0.000 1.095 268 D CB 0.707 41.449 40.800 -0.096 0.000 1.153 268 D HN 0.152 nan 8.370 nan 0.000 0.568 269 L N 0.244 121.343 121.223 -0.207 0.000 2.543 269 L HA 0.211 4.396 4.340 -0.258 0.000 0.231 269 L C 0.407 177.163 176.870 -0.190 0.000 1.194 269 L CA -0.641 54.037 54.840 -0.269 0.000 0.823 269 L CB 0.136 41.777 42.059 -0.697 0.000 1.374 269 L HN 0.368 nan 8.230 nan 0.000 0.507 270 N N -1.017 117.628 118.700 -0.092 0.000 2.321 270 N HA 0.625 5.210 4.740 -0.258 0.000 0.290 270 N C -2.861 172.679 175.510 0.050 0.000 1.212 270 N CA -1.590 51.440 53.050 -0.033 0.000 0.767 270 N CB 0.508 38.994 38.487 -0.002 0.000 1.494 270 N HN 0.192 nan 8.380 nan 0.000 0.479 271 P HA 0.536 nan 4.420 nan 0.000 0.280 271 P C -0.754 176.577 177.300 0.051 0.000 1.272 271 P CA -0.412 62.717 63.100 0.049 0.000 0.819 271 P CB 1.011 32.713 31.700 0.005 0.000 1.122 272 K N -1.496 118.933 120.400 0.049 0.000 2.755 272 K HA 0.680 4.845 4.320 -0.258 0.000 0.294 272 K C -1.623 174.991 176.600 0.023 0.000 1.060 272 K CA -1.063 55.240 56.287 0.028 0.000 0.845 272 K CB 0.742 33.254 32.500 0.020 0.000 1.539 272 K HN 0.239 nan 8.250 nan 0.000 0.379 273 Q N 0.663 120.470 119.800 0.012 0.000 2.313 273 Q HA 0.504 4.689 4.340 -0.258 0.000 0.255 273 Q C -1.681 174.322 176.000 0.004 0.000 0.944 273 Q CA -0.369 55.440 55.803 0.011 0.000 0.881 273 Q CB 1.641 30.387 28.738 0.013 0.000 1.375 273 Q HN 0.836 nan 8.270 nan 0.000 0.422 274 L N 0.852 122.076 121.223 0.002 0.000 2.376 274 L HA 0.385 4.570 4.340 -0.258 0.000 0.153 274 L C 0.028 176.898 176.870 -0.000 0.000 1.272 274 L CA -0.465 54.374 54.840 -0.002 0.000 1.005 274 L CB 0.116 42.170 42.059 -0.008 0.000 2.027 274 L HN 0.512 nan 8.230 nan 0.000 0.495 275 D N 0.000 120.399 120.400 -0.001 0.000 6.856 275 D HA 0.000 4.485 4.640 -0.258 0.000 0.175 275 D CA 0.000 54.001 54.000 0.001 0.000 0.868 275 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 275 D HN 0.000 nan 8.370 nan 0.000 0.683