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 3css_1_A DATA FIRST_RESID 4 DATA SEQUENCE FAPTVKICEN LSQMSFAARE VILAAIDARV DKSVPVVLAL SGGSTPKRLY DATA SEQUENCE EELHEKDLAL LQQHAVQFIL GDERLLSEDD EQSNFSMATK ALLRDVPSSD DATA SEQUENCE VISIDRRAAL ATSKDEKGGL DGAWAVAQDY EVKLLNCLPC KQINGTAKSV DATA SEQUENCE PVVDIVLLGF GSDGHTASIF PDSVAATDEE HVVSVSFPSP TMSPKVWRVT DATA SEQUENCE LSKTVIQYAK HVVVLAAGKD KNWVVRGVLS ESPTDPLPVS RFLRDCRGSV DATA SEQUENCE TLLLDPGAGE GVCA 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.795 175.800 -0.008 0.000 0.967 4 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 4 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 5 A N 6.965 129.529 122.820 -0.427 0.000 3.127 5 A HA 0.678 4.999 4.320 0.002 0.000 0.319 5 A C -2.889 174.400 177.584 -0.493 0.000 1.104 5 A CA -1.032 50.768 52.037 -0.394 0.000 0.802 5 A CB 0.019 18.921 19.000 -0.162 0.000 1.193 5 A HN 0.343 nan 8.150 nan 0.000 0.479 6 P HA 0.335 nan 4.420 nan 0.000 0.277 6 P C -0.100 177.051 177.300 -0.250 0.000 1.240 6 P CA 0.177 62.980 63.100 -0.496 0.000 0.798 6 P CB 0.821 32.195 31.700 -0.544 0.000 0.979 7 T N 1.181 115.646 114.554 -0.149 0.000 2.851 7 T HA 0.273 4.624 4.350 0.002 0.000 0.298 7 T C 0.083 174.733 174.700 -0.083 0.000 0.977 7 T CA -0.066 61.976 62.100 -0.096 0.000 1.126 7 T CB 0.244 69.075 68.868 -0.063 0.000 0.916 7 T HN 0.126 nan 8.240 nan 0.000 0.529 8 V N 4.515 124.388 119.914 -0.068 0.000 2.483 8 V HA 0.495 4.617 4.120 0.002 0.000 0.297 8 V C -0.051 176.019 176.094 -0.040 0.000 1.027 8 V CA -0.820 61.450 62.300 -0.050 0.000 0.855 8 V CB 1.766 33.563 31.823 -0.042 0.000 0.995 8 V HN 0.736 nan 8.190 nan 0.000 0.424 9 K N 5.346 125.723 120.400 -0.038 0.000 2.535 9 K HA 0.525 4.847 4.320 0.002 0.000 0.253 9 K C -1.208 175.373 176.600 -0.033 0.000 0.953 9 K CA -0.688 55.580 56.287 -0.033 0.000 0.863 9 K CB 1.155 33.636 32.500 -0.032 0.000 1.111 9 K HN 0.481 nan 8.250 nan 0.000 0.431 10 I N 4.946 125.500 120.570 -0.027 0.000 2.337 10 I HA 0.138 4.309 4.170 0.002 0.000 0.291 10 I C 0.267 176.367 176.117 -0.029 0.000 1.046 10 I CA -0.552 60.733 61.300 -0.026 0.000 1.324 10 I CB 0.158 38.147 38.000 -0.019 0.000 1.409 10 I HN 0.640 nan 8.210 nan 0.000 0.494 11 C N 5.728 125.004 119.300 -0.039 0.000 2.351 11 C HA 0.295 4.757 4.460 0.002 0.000 0.359 11 C C 1.845 176.808 174.990 -0.046 0.000 1.193 11 C CA -0.645 58.345 59.018 -0.047 0.000 2.270 11 C CB 1.414 29.114 27.740 -0.067 0.000 2.369 11 C HN 0.694 nan 8.230 nan 0.000 0.553 12 E N 1.085 121.256 120.200 -0.048 0.000 2.385 12 E HA 0.036 4.388 4.350 0.002 0.000 0.194 12 E C 0.131 176.698 176.600 -0.055 0.000 1.013 12 E CA 0.667 57.042 56.400 -0.042 0.000 0.866 12 E CB -0.031 29.649 29.700 -0.033 0.000 0.832 12 E HN 0.884 nan 8.360 nan 0.000 0.500 13 N N -1.945 116.708 118.700 -0.079 0.000 3.261 13 N HA 0.006 4.748 4.740 0.002 0.000 0.248 13 N C -0.091 175.338 175.510 -0.136 0.000 1.498 13 N CA -0.606 52.387 53.050 -0.095 0.000 0.884 13 N CB 0.301 38.733 38.487 -0.092 0.000 1.428 13 N HN -0.155 nan 8.380 nan 0.000 0.517 14 L N 0.161 121.299 121.223 -0.142 0.000 2.291 14 L HA 0.241 4.582 4.340 0.002 0.000 0.214 14 L C 1.520 178.231 176.870 -0.264 0.000 1.120 14 L CA 1.597 56.337 54.840 -0.167 0.000 0.799 14 L CB -0.932 41.048 42.059 -0.132 0.000 0.925 14 L HN 0.708 nan 8.230 nan 0.000 0.446 15 S N -0.714 114.787 115.700 -0.332 0.000 2.359 15 S HA -0.288 4.184 4.470 0.002 0.000 0.224 15 S C 1.841 175.839 174.600 -1.003 0.000 1.035 15 S CA 1.655 59.464 58.200 -0.652 0.000 1.018 15 S CB -0.318 62.571 63.200 -0.519 0.000 0.876 15 S HN 0.613 nan 8.310 nan 0.000 0.448 16 Q N 0.420 119.891 119.800 -0.548 0.000 2.079 16 Q HA -0.053 4.289 4.340 0.002 0.000 0.200 16 Q C 2.128 177.997 176.000 -0.218 0.000 0.974 16 Q CA 1.194 56.797 55.803 -0.333 0.000 0.840 16 Q CB -0.163 28.487 28.738 -0.146 0.000 0.898 16 Q HN 0.512 nan 8.270 nan 0.000 0.430 17 M N -0.380 119.098 119.600 -0.203 0.000 2.086 17 M HA -0.176 4.306 4.480 0.002 0.000 0.261 17 M C 2.314 178.546 176.300 -0.114 0.000 1.067 17 M CA 1.674 56.895 55.300 -0.133 0.000 1.116 17 M CB -0.028 32.494 32.600 -0.130 0.000 1.348 17 M HN 0.118 nan 8.290 nan 0.000 0.407 18 S N 0.120 115.718 115.700 -0.171 0.000 2.368 18 S HA -0.078 4.394 4.470 0.002 0.000 0.225 18 S C 1.600 176.259 174.600 0.099 0.000 1.030 18 S CA 1.082 59.236 58.200 -0.076 0.000 0.999 18 S CB -0.388 62.747 63.200 -0.109 0.000 0.844 18 S HN 0.280 nan 8.310 nan 0.000 0.459 19 F N 2.023 121.959 119.950 -0.025 0.000 2.134 19 F HA 0.042 4.570 4.527 0.002 0.000 0.299 19 F C 2.650 178.438 175.800 -0.021 0.000 1.097 19 F CA 0.047 58.037 58.000 -0.017 0.000 1.264 19 F CB -1.553 37.436 39.000 -0.017 0.000 1.001 19 F HN 0.193 nan 8.300 nan 0.000 0.479 20 A N 0.094 123.003 122.820 0.147 0.000 1.902 20 A HA -0.007 4.314 4.320 0.002 0.000 0.217 20 A C 2.488 180.092 177.584 0.034 0.000 1.181 20 A CA 1.837 53.911 52.037 0.063 0.000 0.623 20 A CB -1.190 17.820 19.000 0.016 0.000 0.818 20 A HN 0.285 nan 8.150 nan 0.000 0.443 21 A N -0.272 122.565 122.820 0.028 0.000 1.898 21 A HA -0.143 4.179 4.320 0.002 0.000 0.216 21 A C 2.236 179.845 177.584 0.041 0.000 1.181 21 A CA 1.685 53.733 52.037 0.018 0.000 0.620 21 A CB -0.509 18.494 19.000 0.006 0.000 0.819 21 A HN 0.560 nan 8.150 nan 0.000 0.442 22 R N -0.414 120.130 120.500 0.074 0.000 2.091 22 R HA -0.176 4.166 4.340 0.002 0.000 0.238 22 R C 1.897 178.218 176.300 0.036 0.000 1.136 22 R CA 1.732 57.877 56.100 0.075 0.000 0.959 22 R CB -0.226 30.135 30.300 0.102 0.000 0.856 22 R HN 0.435 nan 8.270 nan 0.000 0.437 23 E N 0.154 120.371 120.200 0.028 0.000 2.085 23 E HA -0.155 4.196 4.350 0.002 0.000 0.194 23 E C 2.070 178.655 176.600 -0.026 0.000 0.994 23 E CA 1.319 57.718 56.400 -0.001 0.000 0.801 23 E CB -0.264 29.437 29.700 0.002 0.000 0.743 23 E HN 0.238 nan 8.360 nan 0.000 0.453 24 V N 1.467 121.362 119.914 -0.032 0.000 2.295 24 V HA -0.247 3.874 4.120 0.002 0.000 0.246 24 V C 2.442 178.488 176.094 -0.080 0.000 1.049 24 V CA 1.512 63.767 62.300 -0.075 0.000 1.024 24 V CB -0.479 31.300 31.823 -0.073 0.000 0.648 24 V HN 0.186 nan 8.190 nan 0.000 0.447 25 I N -0.363 120.187 120.570 -0.033 0.000 2.163 25 I HA -0.269 3.902 4.170 0.002 0.000 0.243 25 I C 2.322 178.421 176.117 -0.030 0.000 1.085 25 I CA 1.692 62.979 61.300 -0.022 0.000 1.347 25 I CB -0.366 37.647 38.000 0.021 0.000 1.044 25 I HN 0.243 nan 8.210 nan 0.000 0.408 26 L N 0.354 121.565 121.223 -0.020 0.000 2.141 26 L HA -0.174 4.167 4.340 0.002 0.000 0.209 26 L C 2.837 179.686 176.870 -0.035 0.000 1.094 26 L CA 1.096 55.922 54.840 -0.022 0.000 0.763 26 L CB -0.787 41.262 42.059 -0.017 0.000 0.908 26 L HN 0.253 nan 8.230 nan 0.000 0.437 27 A N 0.332 123.122 122.820 -0.050 0.000 1.877 27 A HA -0.163 4.158 4.320 0.002 0.000 0.216 27 A C 2.564 180.110 177.584 -0.063 0.000 1.186 27 A CA 1.749 53.750 52.037 -0.060 0.000 0.620 27 A CB -0.659 18.292 19.000 -0.082 0.000 0.822 27 A HN 0.385 nan 8.150 nan 0.000 0.443 28 A N -0.219 122.550 122.820 -0.084 0.000 1.933 28 A HA -0.055 4.267 4.320 0.002 0.000 0.218 28 A C 2.117 179.687 177.584 -0.024 0.000 1.175 28 A CA 1.498 53.499 52.037 -0.059 0.000 0.628 28 A CB -0.575 18.386 19.000 -0.066 0.000 0.814 28 A HN 0.504 nan 8.150 nan 0.000 0.444 29 I N -0.648 119.905 120.570 -0.029 0.000 2.202 29 I HA -0.220 3.952 4.170 0.002 0.000 0.242 29 I C 2.201 178.309 176.117 -0.015 0.000 1.091 29 I CA 1.907 63.194 61.300 -0.021 0.000 1.368 29 I CB -0.336 37.650 38.000 -0.024 0.000 1.058 29 I HN 0.333 nan 8.210 nan 0.000 0.410 30 D N 0.696 121.085 120.400 -0.018 0.000 2.224 30 D HA -0.080 4.561 4.640 0.002 0.000 0.205 30 D C 2.005 178.300 176.300 -0.009 0.000 0.965 30 D CA 0.974 54.965 54.000 -0.014 0.000 0.852 30 D CB 0.152 40.941 40.800 -0.017 0.000 0.947 30 D HN 0.294 nan 8.370 nan 0.000 0.494 31 A N -0.110 122.705 122.820 -0.009 0.000 2.208 31 A HA 0.080 4.401 4.320 0.002 0.000 0.209 31 A C 0.889 178.479 177.584 0.009 0.000 1.161 31 A CA -0.091 51.947 52.037 0.001 0.000 0.782 31 A CB -0.208 18.793 19.000 0.003 0.000 0.816 31 A HN 0.094 nan 8.150 nan 0.000 0.477 32 R N -0.318 120.186 120.500 0.007 0.000 2.538 32 R HA 0.152 4.494 4.340 0.002 0.000 0.282 32 R C 0.930 177.236 176.300 0.009 0.000 1.009 32 R CA -0.114 55.992 56.100 0.010 0.000 1.063 32 R CB 0.645 30.949 30.300 0.007 0.000 0.945 32 R HN 0.151 nan 8.270 nan 0.000 0.414 33 V N 1.353 121.274 119.914 0.011 0.000 2.283 33 V HA -0.156 3.966 4.120 0.002 0.000 0.243 33 V C 0.835 176.934 176.094 0.007 0.000 1.039 33 V CA 1.514 63.819 62.300 0.008 0.000 1.016 33 V CB -0.259 31.570 31.823 0.009 0.000 0.650 33 V HN 0.720 nan 8.190 nan 0.000 0.449 34 D N 0.168 120.573 120.400 0.008 0.000 2.380 34 D HA 0.153 4.795 4.640 0.002 0.000 0.230 34 D C 0.856 177.161 176.300 0.009 0.000 1.154 34 D CA -0.050 53.955 54.000 0.008 0.000 0.859 34 D CB 0.990 41.794 40.800 0.007 0.000 1.045 34 D HN 0.222 nan 8.370 nan 0.000 0.495 35 K N 1.021 121.427 120.400 0.009 0.000 2.525 35 K HA -0.027 4.294 4.320 0.002 0.000 0.192 35 K C 1.431 178.042 176.600 0.017 0.000 1.029 35 K CA 0.329 56.623 56.287 0.011 0.000 1.029 35 K CB 0.239 32.744 32.500 0.009 0.000 0.814 35 K HN 0.302 nan 8.250 nan 0.000 0.503 36 S N -0.157 115.554 115.700 0.017 0.000 2.556 36 S HA 0.038 4.510 4.470 0.002 0.000 0.216 36 S C 0.571 175.184 174.600 0.021 0.000 0.970 36 S CA -0.601 57.612 58.200 0.023 0.000 0.912 36 S CB -0.191 63.020 63.200 0.018 0.000 0.790 36 S HN 0.052 nan 8.310 nan 0.000 0.504 37 V N -0.229 119.694 119.914 0.016 0.000 2.495 37 V HA 0.744 4.865 4.120 0.002 0.000 0.298 37 V C -2.897 173.203 176.094 0.010 0.000 1.031 37 V CA -2.664 59.642 62.300 0.011 0.000 0.871 37 V CB 1.572 33.398 31.823 0.006 0.000 0.988 37 V HN 0.046 nan 8.190 nan 0.000 0.432 38 P HA 0.294 nan 4.420 nan 0.000 0.276 38 P C -0.258 177.029 177.300 -0.022 0.000 1.244 38 P CA -0.272 62.825 63.100 -0.004 0.000 0.801 38 P CB 1.435 33.133 31.700 -0.003 0.000 1.006 39 V N 2.012 121.900 119.914 -0.044 0.000 2.555 39 V HA 0.028 4.150 4.120 0.002 0.000 0.286 39 V C 0.585 176.624 176.094 -0.091 0.000 1.044 39 V CA -0.190 62.079 62.300 -0.052 0.000 1.026 39 V CB 1.082 32.870 31.823 -0.059 0.000 0.981 39 V HN 0.225 nan 8.190 nan 0.000 0.480 40 V N 6.909 126.790 119.914 -0.056 0.000 2.406 40 V HA 0.321 4.442 4.120 0.002 0.000 0.272 40 V C -0.137 175.917 176.094 -0.066 0.000 1.043 40 V CA -0.351 61.911 62.300 -0.062 0.000 0.915 40 V CB 1.185 32.999 31.823 -0.016 0.000 0.988 40 V HN 0.609 nan 8.190 nan 0.000 0.466 41 L N 5.576 126.721 121.223 -0.131 0.000 2.325 41 L HA 0.845 5.186 4.340 0.002 0.000 0.281 41 L C 0.196 177.074 176.870 0.013 0.000 1.004 41 L CA -0.397 54.388 54.840 -0.091 0.000 0.823 41 L CB 1.387 43.305 42.059 -0.235 0.000 1.236 41 L HN 0.679 nan 8.230 nan 0.000 0.415 42 A N 6.451 129.315 122.820 0.073 0.000 2.252 42 A HA 0.606 4.928 4.320 0.002 0.000 0.309 42 A C -0.533 177.143 177.584 0.152 0.000 1.285 42 A CA -0.533 51.579 52.037 0.125 0.000 0.900 42 A CB -0.027 19.045 19.000 0.120 0.000 1.157 42 A HN 0.762 nan 8.150 nan 0.000 0.536 43 L N 2.776 124.107 121.223 0.180 0.000 2.397 43 L HA 0.311 4.652 4.340 0.002 0.000 0.271 43 L C 1.065 178.068 176.870 0.223 0.000 1.148 43 L CA -0.294 54.673 54.840 0.211 0.000 0.825 43 L CB 1.222 43.341 42.059 0.100 0.000 1.117 43 L HN 0.873 nan 8.230 nan 0.000 0.456 44 S N 1.154 117.019 115.700 0.275 0.000 2.693 44 S HA 0.792 5.264 4.470 0.002 0.000 0.276 44 S C 0.091 174.818 174.600 0.211 0.000 1.192 44 S CA -0.258 58.052 58.200 0.183 0.000 0.994 44 S CB 2.005 65.259 63.200 0.089 0.000 1.012 44 S HN 0.716 nan 8.310 nan 0.000 0.550 45 G N -0.972 107.906 108.800 0.130 0.000 3.211 45 G HA2 0.736 4.697 3.960 0.002 0.000 0.167 45 G HA3 0.736 4.697 3.960 0.002 0.000 0.167 45 G C 0.543 175.481 174.900 0.063 0.000 1.212 45 G CA -0.370 44.801 45.100 0.120 0.000 0.928 45 G HN 1.815 nan 8.290 nan 0.000 0.607 46 G N -0.919 107.920 108.800 0.065 0.000 2.552 46 G HA2 -0.123 3.838 3.960 0.002 0.000 0.265 46 G HA3 -0.123 3.838 3.960 0.002 0.000 0.265 46 G C 0.977 175.884 174.900 0.012 0.000 1.234 46 G CA 0.845 45.970 45.100 0.042 0.000 0.944 46 G HN 1.484 nan 8.290 nan 0.000 0.568 47 S N -0.932 114.759 115.700 -0.015 0.000 2.549 47 S HA 0.191 4.663 4.470 0.002 0.000 0.225 47 S C 2.269 176.819 174.600 -0.084 0.000 1.039 47 S CA 1.261 59.438 58.200 -0.040 0.000 0.942 47 S CB 0.287 63.472 63.200 -0.025 0.000 0.881 47 S HN 0.822 nan 8.310 nan 0.000 0.503 48 T N 3.528 118.028 114.554 -0.090 0.000 2.684 48 T HA -0.059 4.292 4.350 0.002 0.000 0.267 48 T C -0.802 173.779 174.700 -0.197 0.000 1.036 48 T CA 1.388 63.414 62.100 -0.123 0.000 1.148 48 T CB -1.228 67.573 68.868 -0.112 0.000 0.863 48 T HN 0.387 nan 8.240 nan 0.000 0.436 49 P HA 0.128 nan 4.420 nan 0.000 0.249 49 P C 1.141 177.955 177.300 -0.809 0.000 1.229 49 P CA 0.646 63.417 63.100 -0.548 0.000 0.788 49 P CB 0.050 31.380 31.700 -0.617 0.000 1.072 50 K N 1.032 121.173 120.400 -0.433 0.000 2.044 50 K HA -0.214 4.108 4.320 0.002 0.000 0.210 50 K C 2.383 178.870 176.600 -0.189 0.000 1.049 50 K CA 1.427 57.558 56.287 -0.259 0.000 0.927 50 K CB -0.147 32.289 32.500 -0.106 0.000 0.713 50 K HN -0.170 nan 8.250 nan 0.000 0.443 51 R N 0.898 121.297 120.500 -0.168 0.000 2.083 51 R HA -0.149 4.192 4.340 0.002 0.000 0.237 51 R C 2.260 178.527 176.300 -0.056 0.000 1.137 51 R CA 1.549 57.594 56.100 -0.092 0.000 0.951 51 R CB -0.822 29.415 30.300 -0.104 0.000 0.851 51 R HN 0.324 nan 8.270 nan 0.000 0.434 52 L N -0.305 120.838 121.223 -0.133 0.000 2.012 52 L HA -0.207 4.134 4.340 0.002 0.000 0.210 52 L C 1.765 178.713 176.870 0.129 0.000 1.073 52 L CA 1.857 56.678 54.840 -0.031 0.000 0.748 52 L CB -0.907 41.087 42.059 -0.108 0.000 0.891 52 L HN 0.240 nan 8.230 nan 0.000 0.431 53 Y N 0.596 120.922 120.300 0.043 0.000 2.165 53 Y HA -0.202 4.349 4.550 0.003 0.000 0.286 53 Y C 2.619 178.549 175.900 0.051 0.000 1.155 53 Y CA 1.341 59.465 58.100 0.041 0.000 1.164 53 Y CB -1.186 37.274 38.460 -0.001 0.000 0.978 53 Y HN 0.407 nan 8.280 nan 0.000 0.513 54 E N -0.082 120.220 120.200 0.170 0.000 2.077 54 E HA -0.182 4.169 4.350 0.002 0.000 0.193 54 E C 2.067 178.758 176.600 0.151 0.000 0.989 54 E CA 1.194 57.662 56.400 0.114 0.000 0.800 54 E CB -0.051 29.677 29.700 0.048 0.000 0.746 54 E HN 0.477 nan 8.360 nan 0.000 0.452 55 E N 0.751 121.038 120.200 0.144 0.000 2.047 55 E HA -0.155 4.197 4.350 0.002 0.000 0.191 55 E C 2.346 179.026 176.600 0.134 0.000 0.987 55 E CA 0.687 57.173 56.400 0.144 0.000 0.799 55 E CB -0.218 29.588 29.700 0.176 0.000 0.752 55 E HN 0.310 nan 8.360 nan 0.000 0.449 56 L N 0.763 122.083 121.223 0.162 0.000 2.042 56 L HA -0.217 4.124 4.340 0.002 0.000 0.210 56 L C 2.800 179.742 176.870 0.119 0.000 1.076 56 L CA 1.289 56.216 54.840 0.145 0.000 0.749 56 L CB -0.660 41.517 42.059 0.197 0.000 0.893 56 L HN 0.267 nan 8.230 nan 0.000 0.432 57 H N 0.332 119.436 119.070 0.056 0.000 2.353 57 H HA -0.144 4.413 4.556 0.002 0.000 0.300 57 H C 1.973 177.311 175.328 0.016 0.000 1.090 57 H CA 1.548 57.609 56.048 0.021 0.000 1.327 57 H CB 0.421 30.188 29.762 0.008 0.000 1.383 57 H HN 0.319 nan 8.280 nan 0.000 0.508 58 E N 0.326 120.604 120.200 0.129 0.000 2.158 58 E HA -0.062 4.289 4.350 0.002 0.000 0.191 58 E C 2.051 178.648 176.600 -0.005 0.000 0.982 58 E CA 0.655 57.096 56.400 0.068 0.000 0.823 58 E CB 0.216 29.974 29.700 0.096 0.000 0.766 58 E HN 0.400 nan 8.360 nan 0.000 0.468 59 K N 0.096 120.495 120.400 -0.000 0.000 2.350 59 K HA 0.086 4.407 4.320 0.002 0.000 0.196 59 K C 0.519 177.102 176.600 -0.028 0.000 1.084 59 K CA 0.501 56.777 56.287 -0.019 0.000 0.967 59 K CB 0.639 33.128 32.500 -0.018 0.000 0.950 59 K HN 0.011 nan 8.250 nan 0.000 0.512 60 D N 0.494 120.882 120.400 -0.021 0.000 2.535 60 D HA 0.028 4.669 4.640 0.002 0.000 0.229 60 D C 1.286 177.569 176.300 -0.029 0.000 1.238 60 D CA -0.141 53.850 54.000 -0.014 0.000 0.824 60 D CB 0.527 41.338 40.800 0.019 0.000 1.045 60 D HN -0.090 nan 8.370 nan 0.000 0.500 61 L N 1.685 122.859 121.223 -0.082 0.000 2.131 61 L HA -0.060 4.282 4.340 0.002 0.000 0.210 61 L C 2.202 179.022 176.870 -0.084 0.000 1.092 61 L CA 1.495 56.263 54.840 -0.121 0.000 0.759 61 L CB -0.444 41.460 42.059 -0.258 0.000 0.903 61 L HN 0.012 nan 8.230 nan 0.000 0.435 62 A N -0.753 122.023 122.820 -0.074 0.000 1.883 62 A HA -0.233 4.089 4.320 0.002 0.000 0.217 62 A C 2.254 179.803 177.584 -0.059 0.000 1.186 62 A CA 1.983 53.981 52.037 -0.065 0.000 0.624 62 A CB -1.001 17.967 19.000 -0.054 0.000 0.822 62 A HN 0.431 nan 8.150 nan 0.000 0.444 63 L N -0.221 120.979 121.223 -0.039 0.000 2.042 63 L HA -0.136 4.205 4.340 0.002 0.000 0.210 63 L C 2.346 179.202 176.870 -0.023 0.000 1.076 63 L CA 1.636 56.459 54.840 -0.028 0.000 0.749 63 L CB -0.327 41.724 42.059 -0.012 0.000 0.893 63 L HN 0.439 nan 8.230 nan 0.000 0.432 64 L N -1.596 119.629 121.223 0.003 0.000 2.109 64 L HA -0.177 4.164 4.340 0.002 0.000 0.207 64 L C 2.449 179.306 176.870 -0.021 0.000 1.086 64 L CA 0.980 55.856 54.840 0.060 0.000 0.760 64 L CB -0.653 41.490 42.059 0.141 0.000 0.910 64 L HN 0.329 nan 8.230 nan 0.000 0.437 65 Q N 0.035 119.782 119.800 -0.089 0.000 2.364 65 Q HA -0.191 4.150 4.340 0.002 0.000 0.207 65 Q C 1.587 177.339 176.000 -0.413 0.000 0.970 65 Q CA 0.925 56.619 55.803 -0.181 0.000 0.888 65 Q CB -0.021 28.646 28.738 -0.119 0.000 0.951 65 Q HN 0.589 nan 8.270 nan 0.000 0.469 66 Q N -0.466 119.149 119.800 -0.309 0.000 2.365 66 Q HA -0.006 4.335 4.340 0.002 0.000 0.203 66 Q C -0.701 175.142 176.000 -0.262 0.000 0.929 66 Q CA -0.035 55.577 55.803 -0.319 0.000 0.948 66 Q CB 0.427 29.096 28.738 -0.115 0.000 1.043 66 Q HN 0.366 nan 8.270 nan 0.000 0.505 67 H N -2.717 116.377 119.070 0.039 0.000 2.903 67 H HA -0.186 4.370 4.556 0.001 0.000 0.285 67 H C 0.935 176.273 175.328 0.017 0.000 1.231 67 H CA 0.704 56.777 56.048 0.041 0.000 1.135 67 H CB -1.832 27.950 29.762 0.034 0.000 1.328 67 H HN 0.438 nan 8.280 nan 0.000 0.388 68 A N 0.062 122.917 122.820 0.059 0.000 2.015 68 A HA 0.217 4.539 4.320 0.002 0.000 0.219 68 A C 1.324 178.891 177.584 -0.028 0.000 1.163 68 A CA 1.415 53.462 52.037 0.017 0.000 0.646 68 A CB 0.580 19.577 19.000 -0.004 0.000 0.806 68 A HN 0.118 nan 8.150 nan 0.000 0.448 69 V N -0.029 119.848 119.914 -0.061 0.000 2.588 69 V HA 0.340 4.461 4.120 0.002 0.000 0.304 69 V C -0.407 175.548 176.094 -0.232 0.000 1.042 69 V CA -0.703 61.438 62.300 -0.266 0.000 0.877 69 V CB 1.693 33.142 31.823 -0.623 0.000 0.996 69 V HN 0.513 nan 8.190 nan 0.000 0.425 70 Q N 3.478 123.145 119.800 -0.220 0.000 2.340 70 Q HA 0.535 4.876 4.340 0.002 0.000 0.259 70 Q C -1.697 174.208 176.000 -0.159 0.000 0.964 70 Q CA -0.418 55.336 55.803 -0.081 0.000 0.900 70 Q CB 0.919 29.649 28.738 -0.013 0.000 1.228 70 Q HN 0.626 nan 8.270 nan 0.000 0.449 71 F N 5.044 125.025 119.950 0.052 0.000 2.404 71 F HA 0.463 4.991 4.527 0.002 0.000 0.339 71 F C 0.391 176.241 175.800 0.083 0.000 1.105 71 F CA -0.740 57.287 58.000 0.045 0.000 1.087 71 F CB 0.989 39.996 39.000 0.012 0.000 1.143 71 F HN 0.476 nan 8.300 nan 0.000 0.491 72 I N 0.967 121.698 120.570 0.268 0.000 2.934 72 I HA 0.585 4.757 4.170 0.002 0.000 0.306 72 I C -1.608 174.664 176.117 0.260 0.000 1.110 72 I CA -1.145 60.319 61.300 0.273 0.000 1.019 72 I CB 2.284 40.433 38.000 0.248 0.000 1.227 72 I HN 0.356 nan 8.210 nan 0.000 0.434 73 L N 3.990 125.376 121.223 0.272 0.000 2.281 73 L HA 0.370 4.711 4.340 0.002 0.000 0.285 73 L C 1.482 178.507 176.870 0.258 0.000 1.074 73 L CA -0.195 54.772 54.840 0.212 0.000 0.817 73 L CB 1.501 43.637 42.059 0.128 0.000 1.168 73 L HN 1.001 nan 8.230 nan 0.000 0.434 74 G N 2.216 111.140 108.800 0.205 0.000 2.443 74 G HA2 -0.104 3.857 3.960 0.002 0.000 0.219 74 G HA3 -0.104 3.857 3.960 0.002 0.000 0.219 74 G C 0.257 175.267 174.900 0.183 0.000 1.131 74 G CA 0.512 45.727 45.100 0.190 0.000 0.775 74 G HN 0.773 nan 8.290 nan 0.000 0.547 75 D N -1.731 118.766 120.400 0.160 0.000 2.622 75 D HA 0.493 5.134 4.640 0.002 0.000 0.255 75 D C -1.598 174.766 176.300 0.106 0.000 1.246 75 D CA -0.636 53.446 54.000 0.137 0.000 0.795 75 D CB 2.075 42.945 40.800 0.116 0.000 1.369 75 D HN -0.047 nan 8.370 nan 0.000 0.425 76 E N -0.122 120.127 120.200 0.082 0.000 2.352 76 E HA 0.452 4.804 4.350 0.002 0.000 0.280 76 E C -1.653 174.978 176.600 0.053 0.000 0.930 76 E CA -0.539 55.894 56.400 0.054 0.000 0.765 76 E CB 1.698 31.395 29.700 -0.005 0.000 1.219 76 E HN 0.316 nan 8.360 nan 0.000 0.434 77 R N 2.698 123.228 120.500 0.049 0.000 2.389 77 R HA 0.357 4.698 4.340 0.002 0.000 0.295 77 R C -0.129 176.190 176.300 0.031 0.000 1.075 77 R CA -0.079 56.040 56.100 0.033 0.000 1.005 77 R CB 0.344 30.658 30.300 0.023 0.000 0.987 77 R HN 0.485 nan 8.270 nan 0.000 0.452 78 L N 5.401 126.653 121.223 0.048 0.000 2.437 78 L HA 0.174 4.516 4.340 0.002 0.000 0.243 78 L C -0.407 176.488 176.870 0.041 0.000 1.346 78 L CA 0.126 54.994 54.840 0.046 0.000 1.233 78 L CB -0.764 41.344 42.059 0.083 0.000 1.436 78 L HN 0.377 nan 8.230 nan 0.000 0.416 79 L N -0.522 120.716 121.223 0.025 0.000 2.286 79 L HA 0.498 4.840 4.340 0.002 0.000 0.265 79 L C 0.747 177.623 176.870 0.009 0.000 1.012 79 L CA -0.790 54.064 54.840 0.024 0.000 0.818 79 L CB 1.944 44.020 42.059 0.028 0.000 1.337 79 L HN 0.317 nan 8.230 nan 0.000 0.438 80 S N -1.031 114.675 115.700 0.011 0.000 2.566 80 S HA 0.016 4.487 4.470 0.002 0.000 0.280 80 S C 0.740 175.350 174.600 0.016 0.000 1.343 80 S CA -0.256 57.944 58.200 0.000 0.000 1.036 80 S CB 0.598 63.803 63.200 0.007 0.000 0.866 80 S HN 0.709 nan 8.310 nan 0.000 0.526 81 E N 1.140 121.333 120.200 -0.011 0.000 2.209 81 E HA -0.188 4.164 4.350 0.002 0.000 0.196 81 E C 0.944 177.652 176.600 0.181 0.000 0.993 81 E CA 1.530 57.968 56.400 0.063 0.000 0.819 81 E CB -0.224 29.405 29.700 -0.118 0.000 0.745 81 E HN 0.926 nan 8.360 nan 0.000 0.477 82 D N 0.189 120.647 120.400 0.097 0.000 2.340 82 D HA -0.059 4.582 4.640 0.002 0.000 0.220 82 D C 0.317 176.652 176.300 0.059 0.000 1.039 82 D CA 0.065 54.115 54.000 0.084 0.000 0.866 82 D CB -0.172 40.662 40.800 0.057 0.000 0.913 82 D HN -0.103 nan 8.370 nan 0.000 0.523 83 D N 0.995 121.429 120.400 0.057 0.000 2.383 83 D HA -0.007 4.634 4.640 0.002 0.000 0.252 83 D C 0.530 176.857 176.300 0.046 0.000 1.166 83 D CA -0.012 54.013 54.000 0.043 0.000 0.879 83 D CB 1.227 42.049 40.800 0.037 0.000 1.164 83 D HN -0.110 nan 8.370 nan 0.000 0.462 84 E N 1.905 122.124 120.200 0.032 0.000 2.268 84 E HA -0.144 4.208 4.350 0.002 0.000 0.195 84 E C 1.183 177.800 176.600 0.028 0.000 0.995 84 E CA 0.958 57.374 56.400 0.025 0.000 0.836 84 E CB 0.082 29.791 29.700 0.015 0.000 0.763 84 E HN 0.543 nan 8.360 nan 0.000 0.491 85 Q N 0.334 120.151 119.800 0.029 0.000 2.320 85 Q HA 0.096 4.437 4.340 0.002 0.000 0.201 85 Q C -0.033 175.991 176.000 0.041 0.000 0.910 85 Q CA -0.057 55.763 55.803 0.028 0.000 0.946 85 Q CB 0.438 29.186 28.738 0.017 0.000 1.062 85 Q HN 0.145 nan 8.270 nan 0.000 0.503 86 S N -0.344 115.390 115.700 0.057 0.000 2.584 86 S HA 0.179 4.650 4.470 0.002 0.000 0.273 86 S C 0.802 175.459 174.600 0.096 0.000 1.311 86 S CA -0.741 57.508 58.200 0.081 0.000 1.034 86 S CB 1.045 64.311 63.200 0.109 0.000 0.939 86 S HN 0.102 nan 8.310 nan 0.000 0.513 87 N N 1.032 119.797 118.700 0.108 0.000 2.244 87 N HA -0.062 4.679 4.740 0.002 0.000 0.183 87 N C 1.093 176.674 175.510 0.118 0.000 1.016 87 N CA 0.931 54.050 53.050 0.114 0.000 0.866 87 N CB -0.737 37.824 38.487 0.123 0.000 0.980 87 N HN 0.752 nan 8.380 nan 0.000 0.430 88 F N 1.633 121.582 119.950 -0.002 0.000 2.134 88 F HA -0.179 4.349 4.527 0.002 0.000 0.299 88 F C 2.671 178.458 175.800 -0.022 0.000 1.097 88 F CA 1.325 59.310 58.000 -0.024 0.000 1.264 88 F CB -0.524 38.454 39.000 -0.036 0.000 1.001 88 F HN -0.041 nan 8.300 nan 0.000 0.479 89 S N 0.346 116.085 115.700 0.065 0.000 2.353 89 S HA -0.260 4.212 4.470 0.002 0.000 0.222 89 S C 2.247 176.786 174.600 -0.102 0.000 1.035 89 S CA 1.640 59.821 58.200 -0.032 0.000 1.025 89 S CB -0.625 62.605 63.200 0.050 0.000 0.902 89 S HN 0.533 nan 8.310 nan 0.000 0.440 90 M N 1.507 121.087 119.600 -0.034 0.000 2.080 90 M HA -0.098 4.383 4.480 0.002 0.000 0.260 90 M C 2.200 178.483 176.300 -0.028 0.000 1.068 90 M CA 2.254 57.548 55.300 -0.010 0.000 1.109 90 M CB -1.453 31.174 32.600 0.044 0.000 1.342 90 M HN 0.448 nan 8.290 nan 0.000 0.405 91 A N -0.598 122.177 122.820 -0.075 0.000 1.933 91 A HA -0.131 4.190 4.320 0.002 0.000 0.218 91 A C 2.111 179.504 177.584 -0.319 0.000 1.175 91 A CA 2.206 54.138 52.037 -0.175 0.000 0.628 91 A CB -1.155 17.670 19.000 -0.291 0.000 0.814 91 A HN 0.604 nan 8.150 nan 0.000 0.444 92 T N -0.006 114.280 114.554 -0.446 0.000 2.737 92 T HA -0.112 4.239 4.350 0.002 0.000 0.265 92 T C 1.944 176.485 174.700 -0.266 0.000 1.038 92 T CA 1.661 63.485 62.100 -0.459 0.000 1.144 92 T CB -0.186 68.294 68.868 -0.647 0.000 0.866 92 T HN 0.530 nan 8.240 nan 0.000 0.434 93 K N 1.099 121.380 120.400 -0.199 0.000 2.057 93 K HA 0.009 4.330 4.320 0.002 0.000 0.207 93 K C 2.574 179.077 176.600 -0.162 0.000 1.049 93 K CA 1.275 57.474 56.287 -0.147 0.000 0.931 93 K CB -0.230 32.211 32.500 -0.098 0.000 0.714 93 K HN 0.274 nan 8.250 nan 0.000 0.440 94 A N 0.298 123.047 122.820 -0.118 0.000 1.970 94 A HA -0.038 4.284 4.320 0.002 0.000 0.216 94 A C 1.830 179.337 177.584 -0.128 0.000 1.170 94 A CA 1.202 53.192 52.037 -0.078 0.000 0.645 94 A CB 0.039 19.088 19.000 0.082 0.000 0.816 94 A HN 0.299 nan 8.150 nan 0.000 0.447 95 L N -3.281 117.855 121.223 -0.145 0.000 1.998 95 L HA 0.320 4.662 4.340 0.002 0.000 0.194 95 L C 1.297 178.089 176.870 -0.131 0.000 1.198 95 L CA 0.512 55.311 54.840 -0.069 0.000 1.134 95 L CB -0.310 41.688 42.059 -0.101 0.000 2.366 95 L HN 0.130 nan 8.230 nan 0.000 0.504 96 L N 1.767 122.809 121.223 -0.302 0.000 2.376 96 L HA -0.026 4.316 4.340 0.002 0.000 0.219 96 L C 2.536 179.285 176.870 -0.203 0.000 1.133 96 L CA 1.115 55.746 54.840 -0.348 0.000 0.816 96 L CB -0.655 41.121 42.059 -0.472 0.000 0.933 96 L HN 0.413 nan 8.230 nan 0.000 0.449 97 R N -0.168 120.234 120.500 -0.162 0.000 2.139 97 R HA -0.170 4.172 4.340 0.002 0.000 0.243 97 R C 0.396 176.685 176.300 -0.018 0.000 1.145 97 R CA 1.654 57.703 56.100 -0.087 0.000 0.976 97 R CB -0.422 29.826 30.300 -0.087 0.000 0.866 97 R HN 0.315 nan 8.270 nan 0.000 0.449 98 D N 0.708 121.121 120.400 0.023 0.000 2.462 98 D HA 0.184 4.826 4.640 0.002 0.000 0.221 98 D C -0.550 175.746 176.300 -0.007 0.000 1.173 98 D CA -0.080 53.944 54.000 0.040 0.000 0.831 98 D CB 1.023 41.894 40.800 0.118 0.000 1.001 98 D HN -0.032 nan 8.370 nan 0.000 0.499 99 V N 2.273 122.164 119.914 -0.039 0.000 2.472 99 V HA 0.276 4.397 4.120 0.002 0.000 0.290 99 V C -2.090 174.018 176.094 0.023 0.000 1.037 99 V CA -1.763 60.519 62.300 -0.030 0.000 0.908 99 V CB 1.704 33.438 31.823 -0.149 0.000 0.985 99 V HN -0.108 nan 8.190 nan 0.000 0.454 100 P HA 0.118 nan 4.420 nan 0.000 0.265 100 P C 0.761 178.134 177.300 0.122 0.000 1.193 100 P CA 0.252 63.427 63.100 0.126 0.000 0.765 100 P CB 0.568 32.415 31.700 0.245 0.000 0.823 101 S N 1.667 117.424 115.700 0.095 0.000 2.400 101 S HA -0.172 4.299 4.470 0.002 0.000 0.232 101 S C 1.874 176.533 174.600 0.098 0.000 1.025 101 S CA 1.776 60.031 58.200 0.092 0.000 0.993 101 S CB -0.781 62.464 63.200 0.076 0.000 0.808 101 S HN 0.713 nan 8.310 nan 0.000 0.478 102 S N 1.673 117.425 115.700 0.087 0.000 2.440 102 S HA -0.116 4.355 4.470 0.002 0.000 0.238 102 S C 0.923 175.571 174.600 0.081 0.000 1.010 102 S CA 1.087 59.319 58.200 0.054 0.000 0.972 102 S CB -0.280 62.913 63.200 -0.011 0.000 0.774 102 S HN 0.377 nan 8.310 nan 0.000 0.501 103 D N 0.816 121.309 120.400 0.154 0.000 2.349 103 D HA 0.255 4.897 4.640 0.002 0.000 0.214 103 D C -0.347 176.117 176.300 0.273 0.000 1.063 103 D CA 0.198 54.328 54.000 0.217 0.000 0.847 103 D CB 0.804 41.798 40.800 0.323 0.000 0.933 103 D HN 0.293 nan 8.370 nan 0.000 0.513 104 V N 2.360 122.402 119.914 0.214 0.000 2.487 104 V HA 0.246 4.367 4.120 0.002 0.000 0.298 104 V C -0.061 176.142 176.094 0.183 0.000 1.028 104 V CA -0.866 61.571 62.300 0.227 0.000 0.860 104 V CB 2.565 34.492 31.823 0.173 0.000 0.991 104 V HN -0.091 nan 8.190 nan 0.000 0.427 105 I N 4.316 125.007 120.570 0.201 0.000 2.312 105 I HA 0.303 4.474 4.170 0.002 0.000 0.291 105 I C 0.843 177.058 176.117 0.164 0.000 1.031 105 I CA 0.343 61.755 61.300 0.187 0.000 1.293 105 I CB 1.321 39.459 38.000 0.230 0.000 1.403 105 I HN 0.785 nan 8.210 nan 0.000 0.484 106 S N 7.118 122.866 115.700 0.080 0.000 2.610 106 S HA 0.683 5.154 4.470 0.002 0.000 0.273 106 S C -0.259 174.267 174.600 -0.124 0.000 1.274 106 S CA -0.762 57.402 58.200 -0.060 0.000 1.023 106 S CB 1.700 64.829 63.200 -0.119 0.000 0.962 106 S HN 0.403 nan 8.310 nan 0.000 0.523 107 I N 1.852 122.241 120.570 -0.301 0.000 2.336 107 I HA 0.252 4.423 4.170 0.002 0.000 0.292 107 I C -0.316 175.659 176.117 -0.237 0.000 0.991 107 I CA -0.560 60.517 61.300 -0.372 0.000 1.227 107 I CB 1.313 38.985 38.000 -0.547 0.000 1.366 107 I HN 0.649 nan 8.210 nan 0.000 0.466 108 D N 5.707 126.025 120.400 -0.136 0.000 2.380 108 D HA 0.190 4.831 4.640 0.002 0.000 0.230 108 D C 0.705 176.957 176.300 -0.079 0.000 1.154 108 D CA -0.240 53.702 54.000 -0.096 0.000 0.859 108 D CB 0.812 41.586 40.800 -0.042 0.000 1.045 108 D HN 0.328 nan 8.370 nan 0.000 0.495 109 R N 2.243 122.689 120.500 -0.090 0.000 2.300 109 R HA 0.226 4.567 4.340 0.002 0.000 0.199 109 R C 1.877 178.157 176.300 -0.035 0.000 0.920 109 R CA 0.124 56.188 56.100 -0.060 0.000 1.046 109 R CB 0.233 30.495 30.300 -0.063 0.000 0.984 109 R HN 0.278 nan 8.270 nan 0.000 0.493 110 R N 0.565 121.044 120.500 -0.035 0.000 2.120 110 R HA -0.033 4.309 4.340 0.002 0.000 0.234 110 R C 2.006 178.297 176.300 -0.014 0.000 1.123 110 R CA 1.404 57.490 56.100 -0.023 0.000 0.975 110 R CB -0.341 29.945 30.300 -0.023 0.000 0.866 110 R HN 0.211 nan 8.270 nan 0.000 0.446 111 A N 0.779 123.592 122.820 -0.012 0.000 2.070 111 A HA -0.066 4.256 4.320 0.002 0.000 0.220 111 A C 2.111 179.686 177.584 -0.016 0.000 1.159 111 A CA 1.687 53.718 52.037 -0.010 0.000 0.656 111 A CB -0.282 18.716 19.000 -0.002 0.000 0.800 111 A HN 0.395 nan 8.150 nan 0.000 0.453 112 A N -1.031 121.780 122.820 -0.015 0.000 2.197 112 A HA 0.387 4.708 4.320 0.002 0.000 0.210 112 A C 1.853 179.440 177.584 0.005 0.000 1.180 112 A CA 0.248 52.276 52.037 -0.016 0.000 0.846 112 A CB -0.242 18.755 19.000 -0.005 0.000 0.884 112 A HN 0.386 nan 8.150 nan 0.000 0.487 113 L N -0.511 120.715 121.223 0.006 0.000 2.131 113 L HA -0.189 4.153 4.340 0.002 0.000 0.210 113 L C 2.910 179.793 176.870 0.022 0.000 1.092 113 L CA 1.154 56.004 54.840 0.017 0.000 0.759 113 L CB -0.454 41.609 42.059 0.007 0.000 0.903 113 L HN 0.436 nan 8.230 nan 0.000 0.435 114 A N -0.407 122.420 122.820 0.011 0.000 2.067 114 A HA -0.134 4.188 4.320 0.002 0.000 0.219 114 A C 2.065 179.660 177.584 0.018 0.000 1.158 114 A CA 1.949 53.993 52.037 0.012 0.000 0.661 114 A CB -0.489 18.512 19.000 0.002 0.000 0.801 114 A HN 0.522 nan 8.150 nan 0.000 0.452 115 T N -4.459 110.107 114.554 0.019 0.000 3.087 115 T HA 0.088 4.439 4.350 0.002 0.000 0.283 115 T C 1.471 176.223 174.700 0.087 0.000 0.956 115 T CA 0.821 62.937 62.100 0.025 0.000 0.894 115 T CB -0.495 68.356 68.868 -0.029 0.000 1.160 115 T HN 0.496 nan 8.240 nan 0.000 0.532 116 S N 1.950 117.723 115.700 0.120 0.000 2.474 116 S HA 0.028 4.500 4.470 0.002 0.000 0.235 116 S C 1.626 176.469 174.600 0.405 0.000 0.997 116 S CA 0.313 58.670 58.200 0.261 0.000 0.949 116 S CB -0.527 62.783 63.200 0.184 0.000 0.766 116 S HN 0.550 nan 8.310 nan 0.000 0.517 117 K N 0.936 121.496 120.400 0.267 0.000 2.404 117 K HA 0.166 4.488 4.320 0.002 0.000 0.194 117 K C -0.179 176.580 176.600 0.265 0.000 1.023 117 K CA 0.097 56.544 56.287 0.266 0.000 1.094 117 K CB 0.087 32.675 32.500 0.148 0.000 0.841 117 K HN 0.296 nan 8.250 nan 0.000 0.523 118 D N 1.883 122.434 120.400 0.252 0.000 2.359 118 D HA -0.012 4.629 4.640 0.002 0.000 0.230 118 D C 0.699 177.082 176.300 0.138 0.000 1.118 118 D CA 0.021 54.102 54.000 0.136 0.000 0.844 118 D CB 1.249 42.101 40.800 0.087 0.000 1.059 118 D HN 0.103 nan 8.370 nan 0.000 0.493 119 E N 3.747 123.813 120.200 -0.222 0.000 2.058 119 E HA -0.233 4.118 4.350 0.002 0.000 0.194 119 E C 1.333 177.826 176.600 -0.179 0.000 0.997 119 E CA 1.129 57.018 56.400 -0.853 0.000 0.801 119 E CB 0.335 29.422 29.700 -1.021 0.000 0.746 119 E HN 0.355 nan 8.360 nan 0.000 0.450 120 K N -0.693 119.679 120.400 -0.046 0.000 2.044 120 K HA -0.019 4.303 4.320 0.002 0.000 0.204 120 K C 2.113 178.762 176.600 0.082 0.000 1.045 120 K CA 0.998 57.318 56.287 0.055 0.000 0.951 120 K CB -0.183 32.316 32.500 -0.002 0.000 0.738 120 K HN 0.210 nan 8.250 nan 0.000 0.443 121 G N -0.095 108.726 108.800 0.036 0.000 2.559 121 G HA2 -0.126 3.836 3.960 0.002 0.000 0.216 121 G HA3 -0.126 3.836 3.960 0.002 0.000 0.216 121 G C 1.265 176.097 174.900 -0.113 0.000 1.126 121 G CA 0.673 45.759 45.100 -0.023 0.000 0.778 121 G HN 0.454 nan 8.290 nan 0.000 0.543 122 G N 0.439 109.141 108.800 -0.162 0.000 2.813 122 G HA2 0.057 4.019 3.960 0.002 0.000 0.209 122 G HA3 0.057 4.019 3.960 0.002 0.000 0.209 122 G C 1.530 175.719 174.900 -1.184 0.000 1.150 122 G CA 0.506 45.266 45.100 -0.567 0.000 0.785 122 G HN 0.367 nan 8.290 nan 0.000 0.535 123 L N 0.959 121.519 121.223 -1.105 0.000 2.012 123 L HA -0.067 4.275 4.340 0.002 0.000 0.210 123 L C 1.996 178.561 176.870 -0.508 0.000 1.073 123 L CA 2.176 56.346 54.840 -1.117 0.000 0.748 123 L CB -0.390 41.392 42.059 -0.461 0.000 0.891 123 L HN 0.054 nan 8.230 nan 0.000 0.431 124 D N -0.443 119.808 120.400 -0.248 0.000 2.144 124 D HA -0.098 4.543 4.640 0.002 0.000 0.200 124 D C 2.140 178.404 176.300 -0.059 0.000 0.978 124 D CA 1.364 55.329 54.000 -0.059 0.000 0.833 124 D CB -0.592 40.178 40.800 -0.049 0.000 0.961 124 D HN 0.518 nan 8.370 nan 0.000 0.470 125 G N 0.704 109.416 108.800 -0.147 0.000 2.418 125 G HA2 -0.165 3.797 3.960 0.002 0.000 0.217 125 G HA3 -0.165 3.797 3.960 0.002 0.000 0.217 125 G C 1.713 176.547 174.900 -0.109 0.000 1.158 125 G CA 1.155 46.190 45.100 -0.108 0.000 0.771 125 G HN 0.387 nan 8.290 nan 0.000 0.545 126 A N 0.227 122.900 122.820 -0.245 0.000 1.883 126 A HA -0.077 4.244 4.320 0.002 0.000 0.217 126 A C 2.217 179.722 177.584 -0.131 0.000 1.186 126 A CA 1.453 53.366 52.037 -0.205 0.000 0.624 126 A CB -0.818 17.976 19.000 -0.344 0.000 0.822 126 A HN 0.545 nan 8.150 nan 0.000 0.444 127 W N -0.363 120.854 121.300 -0.138 0.000 2.342 127 W HA -0.113 4.548 4.660 0.002 0.000 0.297 127 W C 2.778 179.257 176.519 -0.067 0.000 1.213 127 W CA 1.193 58.476 57.345 -0.102 0.000 1.251 127 W CB -0.037 29.347 29.460 -0.127 0.000 1.136 127 W HN 0.433 nan 8.180 nan 0.000 0.526 128 A N -0.207 122.716 122.820 0.172 0.000 1.883 128 A HA -0.207 4.114 4.320 0.002 0.000 0.217 128 A C 1.932 179.571 177.584 0.092 0.000 1.186 128 A CA 2.203 54.300 52.037 0.101 0.000 0.624 128 A CB -1.161 17.867 19.000 0.046 0.000 0.822 128 A HN 0.102 nan 8.150 nan 0.000 0.444 129 V N -0.170 119.784 119.914 0.067 0.000 2.307 129 V HA -0.229 3.893 4.120 0.002 0.000 0.245 129 V C 3.063 179.230 176.094 0.122 0.000 1.045 129 V CA 1.867 64.204 62.300 0.061 0.000 1.024 129 V CB -1.339 30.495 31.823 0.018 0.000 0.651 129 V HN 0.625 nan 8.190 nan 0.000 0.449 130 A N -0.705 122.196 122.820 0.135 0.000 1.883 130 A HA -0.278 4.044 4.320 0.002 0.000 0.217 130 A C 2.211 179.933 177.584 0.230 0.000 1.186 130 A CA 1.874 54.027 52.037 0.192 0.000 0.624 130 A CB -0.488 18.588 19.000 0.126 0.000 0.822 130 A HN 0.555 nan 8.150 nan 0.000 0.444 131 Q N -0.389 119.543 119.800 0.220 0.000 2.079 131 Q HA -0.170 4.171 4.340 0.002 0.000 0.200 131 Q C 1.563 177.642 176.000 0.131 0.000 0.974 131 Q CA 1.640 57.543 55.803 0.166 0.000 0.840 131 Q CB -0.452 28.363 28.738 0.128 0.000 0.898 131 Q HN 0.628 nan 8.270 nan 0.000 0.430 132 D N -0.255 120.223 120.400 0.130 0.000 2.144 132 D HA -0.147 4.494 4.640 0.002 0.000 0.199 132 D C 1.711 178.115 176.300 0.174 0.000 0.984 132 D CA 0.813 54.883 54.000 0.117 0.000 0.834 132 D CB -0.259 40.595 40.800 0.090 0.000 0.955 132 D HN 0.214 nan 8.370 nan 0.000 0.465 133 Y N 1.726 122.054 120.300 0.047 0.000 2.200 133 Y HA -0.107 4.444 4.550 0.002 0.000 0.290 133 Y C 2.210 178.143 175.900 0.057 0.000 1.137 133 Y CA 1.502 59.630 58.100 0.046 0.000 1.163 133 Y CB -0.368 38.119 38.460 0.046 0.000 0.988 133 Y HN 0.005 nan 8.280 nan 0.000 0.518 134 E N -0.549 119.667 120.200 0.027 0.000 2.058 134 E HA -0.185 4.166 4.350 0.002 0.000 0.194 134 E C 2.123 178.707 176.600 -0.027 0.000 0.997 134 E CA 2.003 58.374 56.400 -0.048 0.000 0.801 134 E CB -0.268 29.465 29.700 0.056 0.000 0.746 134 E HN 0.285 nan 8.360 nan 0.000 0.450 135 V N 1.313 121.243 119.914 0.026 0.000 2.287 135 V HA -0.292 3.829 4.120 0.002 0.000 0.248 135 V C 2.533 178.635 176.094 0.014 0.000 1.053 135 V CA 2.263 64.577 62.300 0.023 0.000 1.027 135 V CB -0.559 31.288 31.823 0.040 0.000 0.646 135 V HN 0.289 nan 8.190 nan 0.000 0.447 136 K N -0.450 119.971 120.400 0.035 0.000 2.057 136 K HA -0.136 4.185 4.320 0.002 0.000 0.207 136 K C 2.139 178.737 176.600 -0.002 0.000 1.049 136 K CA 1.454 57.769 56.287 0.047 0.000 0.931 136 K CB -0.207 32.373 32.500 0.132 0.000 0.714 136 K HN 0.380 nan 8.250 nan 0.000 0.440 137 L N 0.731 121.899 121.223 -0.090 0.000 2.046 137 L HA -0.200 4.142 4.340 0.002 0.000 0.208 137 L C 2.305 179.135 176.870 -0.066 0.000 1.077 137 L CA 1.060 55.825 54.840 -0.125 0.000 0.747 137 L CB -0.356 41.540 42.059 -0.271 0.000 0.896 137 L HN 0.213 nan 8.230 nan 0.000 0.432 138 L N -0.321 120.869 121.223 -0.055 0.000 2.201 138 L HA -0.157 4.185 4.340 0.002 0.000 0.212 138 L C 2.046 178.903 176.870 -0.022 0.000 1.105 138 L CA 0.672 55.491 54.840 -0.036 0.000 0.775 138 L CB -0.438 41.604 42.059 -0.027 0.000 0.913 138 L HN 0.344 nan 8.230 nan 0.000 0.440 139 N N -1.361 117.331 118.700 -0.013 0.000 2.395 139 N HA -0.037 4.704 4.740 0.002 0.000 0.175 139 N C 1.526 177.035 175.510 -0.002 0.000 1.029 139 N CA 0.906 53.954 53.050 -0.004 0.000 0.897 139 N CB 0.070 38.560 38.487 0.006 0.000 0.991 139 N HN 0.291 nan 8.380 nan 0.000 0.441 140 C N -0.401 118.900 119.300 0.000 0.000 3.097 140 C HA 0.406 4.867 4.460 0.002 0.000 0.335 140 C C 0.490 175.483 174.990 0.004 0.000 1.283 140 C CA -0.557 58.467 59.018 0.009 0.000 1.778 140 C CB -0.166 27.590 27.740 0.027 0.000 2.365 140 C HN 0.108 nan 8.230 nan 0.000 0.627 141 L N 1.449 122.668 121.223 -0.007 0.000 2.352 141 L HA 0.509 4.850 4.340 0.002 0.000 0.269 141 L C -2.319 174.541 176.870 -0.016 0.000 1.034 141 L CA -1.755 53.079 54.840 -0.010 0.000 0.806 141 L CB -0.237 41.813 42.059 -0.016 0.000 1.244 141 L HN -0.110 nan 8.230 nan 0.000 0.447 142 P HA 0.174 nan 4.420 nan 0.000 0.267 142 P C -1.086 176.196 177.300 -0.031 0.000 1.209 142 P CA -0.268 62.820 63.100 -0.020 0.000 0.763 142 P CB 0.428 32.119 31.700 -0.015 0.000 0.816 143 C N 3.621 122.897 119.300 -0.040 0.000 2.779 143 C HA 0.607 5.068 4.460 0.002 0.000 0.314 143 C C 0.058 175.005 174.990 -0.071 0.000 1.231 143 C CA -0.533 58.450 59.018 -0.059 0.000 1.652 143 C CB 2.178 29.885 27.740 -0.055 0.000 2.198 143 C HN 0.512 nan 8.230 nan 0.000 0.483 144 K N 0.728 121.063 120.400 -0.107 0.000 2.435 144 K HA 0.447 4.769 4.320 0.002 0.000 0.251 144 K C -1.051 175.462 176.600 -0.146 0.000 0.954 144 K CA -0.587 55.629 56.287 -0.119 0.000 0.820 144 K CB 2.089 34.509 32.500 -0.133 0.000 1.292 144 K HN 0.729 nan 8.250 nan 0.000 0.436 145 Q N 1.878 121.610 119.800 -0.113 0.000 2.337 145 Q HA 0.153 4.494 4.340 0.002 0.000 0.270 145 Q C -0.750 175.164 176.000 -0.144 0.000 1.002 145 Q CA 0.111 55.852 55.803 -0.104 0.000 0.888 145 Q CB 0.460 29.159 28.738 -0.066 0.000 1.222 145 Q HN 0.411 nan 8.270 nan 0.000 0.400 146 I N 4.131 124.621 120.570 -0.133 0.000 2.379 146 I HA 0.066 4.238 4.170 0.002 0.000 0.290 146 I C 0.229 176.322 176.117 -0.040 0.000 1.063 146 I CA -0.534 60.695 61.300 -0.118 0.000 1.351 146 I CB 0.527 38.483 38.000 -0.074 0.000 1.410 146 I HN 0.692 nan 8.210 nan 0.000 0.505 147 N N 5.083 123.779 118.700 -0.006 0.000 2.412 147 N HA 0.070 4.811 4.740 0.002 0.000 0.258 147 N C 0.940 176.460 175.510 0.017 0.000 1.236 147 N CA 1.543 54.601 53.050 0.012 0.000 0.882 147 N CB 0.661 39.170 38.487 0.038 0.000 1.066 147 N HN 0.852 nan 8.380 nan 0.000 0.465 148 G N 1.139 109.942 108.800 0.005 0.000 2.176 148 G HA2 -0.235 3.726 3.960 0.002 0.000 0.253 148 G HA3 -0.235 3.726 3.960 0.002 0.000 0.253 148 G C 0.201 175.099 174.900 -0.004 0.000 0.979 148 G CA 0.730 45.833 45.100 0.004 0.000 0.641 148 G HN 1.093 nan 8.290 nan 0.000 0.530 149 T N -3.721 110.827 114.554 -0.011 0.000 2.864 149 T HA 0.801 5.153 4.350 0.002 0.000 0.289 149 T C 0.660 175.345 174.700 -0.024 0.000 1.082 149 T CA 0.265 62.354 62.100 -0.019 0.000 1.009 149 T CB 1.796 70.650 68.868 -0.023 0.000 1.234 149 T HN 1.517 nan 8.240 nan 0.000 0.526 150 A N 0.423 123.227 122.820 -0.027 0.000 2.507 150 A HA 0.450 4.772 4.320 0.002 0.000 0.270 150 A C 0.487 178.052 177.584 -0.033 0.000 1.318 150 A CA -0.381 51.639 52.037 -0.028 0.000 0.924 150 A CB -0.497 18.488 19.000 -0.025 0.000 1.061 150 A HN 0.664 nan 8.150 nan 0.000 0.516 151 K N -0.480 119.897 120.400 -0.038 0.000 2.295 151 K HA 0.703 5.024 4.320 0.002 0.000 0.239 151 K C -0.678 175.889 176.600 -0.056 0.000 0.991 151 K CA -0.507 55.755 56.287 -0.042 0.000 0.845 151 K CB 1.941 34.415 32.500 -0.043 0.000 1.197 151 K HN 0.179 nan 8.250 nan 0.000 0.441 152 S N 0.175 115.840 115.700 -0.058 0.000 2.638 152 S HA 0.529 5.000 4.470 0.002 0.000 0.302 152 S C -1.419 173.128 174.600 -0.088 0.000 1.096 152 S CA -0.831 57.319 58.200 -0.083 0.000 0.953 152 S CB 2.191 65.350 63.200 -0.069 0.000 1.107 152 S HN 0.322 nan 8.310 nan 0.000 0.503 153 V N 3.163 122.998 119.914 -0.131 0.000 2.656 153 V HA 0.596 4.717 4.120 0.002 0.000 0.307 153 V C -2.587 173.448 176.094 -0.099 0.000 1.051 153 V CA -2.479 59.751 62.300 -0.117 0.000 0.893 153 V CB 2.189 33.893 31.823 -0.199 0.000 0.999 153 V HN 0.692 nan 8.190 nan 0.000 0.426 154 P HA 0.152 nan 4.420 nan 0.000 0.271 154 P C -0.728 176.558 177.300 -0.024 0.000 1.216 154 P CA 0.148 63.222 63.100 -0.043 0.000 0.771 154 P CB 1.084 32.759 31.700 -0.041 0.000 0.864 155 V N 4.799 124.700 119.914 -0.022 0.000 2.334 155 V HA 0.113 4.234 4.120 0.002 0.000 0.267 155 V C 0.590 176.693 176.094 0.014 0.000 1.040 155 V CA -0.567 61.734 62.300 0.001 0.000 0.866 155 V CB 1.211 33.026 31.823 -0.013 0.000 1.019 155 V HN 0.273 nan 8.190 nan 0.000 0.468 156 V N 4.671 124.606 119.914 0.035 0.000 2.465 156 V HA 0.225 4.346 4.120 0.002 0.000 0.279 156 V C 1.075 177.192 176.094 0.039 0.000 1.045 156 V CA -0.228 62.094 62.300 0.037 0.000 0.938 156 V CB 1.480 33.335 31.823 0.053 0.000 0.986 156 V HN 0.835 nan 8.190 nan 0.000 0.467 157 D N 3.288 123.713 120.400 0.041 0.000 2.103 157 D HA 0.063 4.705 4.640 0.002 0.000 0.199 157 D C 0.357 176.743 176.300 0.144 0.000 0.978 157 D CA 1.669 55.716 54.000 0.079 0.000 0.829 157 D CB 0.530 41.376 40.800 0.076 0.000 0.981 157 D HN 0.399 nan 8.370 nan 0.000 0.464 158 I N 1.208 121.839 120.570 0.101 0.000 2.512 158 I HA 0.141 4.313 4.170 0.002 0.000 0.287 158 I C -0.906 175.261 176.117 0.083 0.000 1.069 158 I CA -0.628 60.739 61.300 0.112 0.000 1.056 158 I CB 2.950 40.996 38.000 0.076 0.000 1.229 158 I HN -0.368 nan 8.210 nan 0.000 0.429 159 V N 7.020 126.988 119.914 0.090 0.000 2.350 159 V HA 0.390 4.511 4.120 0.002 0.000 0.276 159 V C 0.207 176.342 176.094 0.068 0.000 1.028 159 V CA -0.494 61.856 62.300 0.084 0.000 0.860 159 V CB 1.407 33.283 31.823 0.089 0.000 0.990 159 V HN 0.482 nan 8.190 nan 0.000 0.453 160 L N 6.365 127.636 121.223 0.079 0.000 2.326 160 L HA 0.604 4.946 4.340 0.002 0.000 0.278 160 L C -0.360 176.525 176.870 0.026 0.000 1.092 160 L CA -0.114 54.759 54.840 0.056 0.000 0.810 160 L CB 1.036 43.166 42.059 0.117 0.000 1.153 160 L HN 0.439 nan 8.230 nan 0.000 0.439 161 L N 1.435 122.626 121.223 -0.054 0.000 2.415 161 L HA 0.771 5.112 4.340 0.002 0.000 0.256 161 L C 0.055 176.799 176.870 -0.211 0.000 1.010 161 L CA -0.623 54.152 54.840 -0.108 0.000 0.826 161 L CB 2.286 44.261 42.059 -0.140 0.000 1.405 161 L HN 0.652 nan 8.230 nan 0.000 0.410 162 G N -0.275 108.392 108.800 -0.221 0.000 2.788 162 G HA2 0.768 4.729 3.960 0.002 0.000 0.293 162 G HA3 0.768 4.729 3.960 0.002 0.000 0.293 162 G C -1.831 172.881 174.900 -0.314 0.000 1.305 162 G CA -0.322 44.604 45.100 -0.290 0.000 1.005 162 G HN 0.157 nan 8.290 nan 0.000 0.496 163 F N -0.139 119.663 119.950 -0.247 0.000 2.520 163 F HA 0.653 5.181 4.527 0.003 0.000 0.322 163 F C 0.858 176.460 175.800 -0.330 0.000 1.103 163 F CA -1.275 56.525 58.000 -0.334 0.000 0.926 163 F CB 1.927 40.758 39.000 -0.281 0.000 1.154 163 F HN 0.612 nan 8.300 nan 0.000 0.453 164 G N 0.267 108.907 108.800 -0.266 0.000 2.476 164 G HA2 0.375 4.337 3.960 0.002 0.000 0.286 164 G HA3 0.375 4.337 3.960 0.002 0.000 0.286 164 G C 0.681 175.594 174.900 0.022 0.000 1.177 164 G CA -0.127 44.957 45.100 -0.027 0.000 0.870 164 G HN 0.722 nan 8.290 nan 0.000 0.528 165 S N -0.343 115.432 115.700 0.124 0.000 2.469 165 S HA -0.153 4.318 4.470 0.002 0.000 0.238 165 S C 1.466 176.284 174.600 0.364 0.000 0.998 165 S CA 1.554 59.862 58.200 0.180 0.000 0.957 165 S CB -0.106 63.220 63.200 0.211 0.000 0.764 165 S HN 0.686 nan 8.310 nan 0.000 0.514 166 D N 0.483 121.089 120.400 0.344 0.000 2.349 166 D HA 0.180 4.821 4.640 0.002 0.000 0.224 166 D C 1.458 177.985 176.300 0.377 0.000 1.029 166 D CA 0.703 54.969 54.000 0.444 0.000 0.879 166 D CB -0.691 40.333 40.800 0.373 0.000 0.906 166 D HN 0.609 nan 8.370 nan 0.000 0.528 167 G N 0.898 109.685 108.800 -0.022 0.000 2.176 167 G HA2 -0.284 3.677 3.960 0.002 0.000 0.253 167 G HA3 -0.284 3.677 3.960 0.002 0.000 0.253 167 G C 0.343 175.147 174.900 -0.159 0.000 0.979 167 G CA 0.337 45.224 45.100 -0.355 0.000 0.641 167 G HN 0.839 nan 8.290 nan 0.000 0.530 168 H N 0.272 119.298 119.070 -0.073 0.000 2.603 168 H HA 0.725 5.282 4.556 0.002 0.000 0.370 168 H C -0.322 174.977 175.328 -0.049 0.000 1.225 168 H CA 0.875 56.858 56.048 -0.109 0.000 1.410 168 H CB 1.622 31.181 29.762 -0.338 0.000 1.495 168 H HN 0.243 nan 8.280 nan 0.000 0.602 169 T N 0.020 114.497 114.554 -0.128 0.000 2.864 169 T HA 0.529 4.880 4.350 0.002 0.000 0.299 169 T C 0.025 174.726 174.700 0.002 0.000 1.166 169 T CA 0.808 62.838 62.100 -0.115 0.000 1.007 169 T CB 0.910 69.825 68.868 0.078 0.000 1.219 169 T HN 1.215 nan 8.240 nan 0.000 0.506 170 A N 2.082 124.905 122.820 0.004 0.000 5.481 170 A HA -0.167 4.155 4.320 0.002 0.000 0.318 170 A C 1.006 178.607 177.584 0.029 0.000 1.837 170 A CA 1.554 53.623 52.037 0.053 0.000 0.717 170 A CB -1.973 17.086 19.000 0.098 0.000 1.349 170 A HN 1.302 nan 8.150 nan 0.000 0.388 171 S N 0.013 115.711 115.700 -0.003 0.000 2.525 171 S HA 0.499 4.970 4.470 0.002 0.000 0.242 171 S C -0.080 174.432 174.600 -0.148 0.000 1.164 171 S CA 0.014 58.131 58.200 -0.138 0.000 1.154 171 S CB -0.360 62.913 63.200 0.122 0.000 0.875 171 S HN 0.463 nan 8.310 nan 0.000 0.482 172 I N 2.521 123.004 120.570 -0.146 0.000 2.241 172 I HA 0.284 4.455 4.170 0.002 0.000 0.294 172 I C -0.654 175.419 176.117 -0.072 0.000 1.145 172 I CA -0.170 61.109 61.300 -0.035 0.000 1.261 172 I CB -0.150 37.871 38.000 0.035 0.000 1.475 172 I HN 0.163 nan 8.210 nan 0.000 0.533 173 F N 6.347 126.335 119.950 0.063 0.000 2.377 173 F HA 0.414 4.942 4.527 0.002 0.000 0.328 173 F C -1.797 174.039 175.800 0.060 0.000 1.094 173 F CA -2.567 55.450 58.000 0.029 0.000 1.093 173 F CB 0.217 39.153 39.000 -0.106 0.000 1.214 173 F HN 0.211 nan 8.300 nan 0.000 0.518 174 P HA -0.036 nan 4.420 nan 0.000 0.264 174 P C -0.400 176.992 177.300 0.153 0.000 1.183 174 P CA 0.473 63.690 63.100 0.194 0.000 0.763 174 P CB 0.269 32.084 31.700 0.191 0.000 0.807 175 D N -0.750 119.721 120.400 0.118 0.000 2.837 175 D HA -0.140 4.501 4.640 0.002 0.000 0.230 175 D C 0.024 176.379 176.300 0.092 0.000 1.152 175 D CA 1.234 55.289 54.000 0.092 0.000 0.736 175 D CB -1.400 39.442 40.800 0.070 0.000 1.084 175 D HN 0.549 nan 8.370 nan 0.000 0.429 176 S N -2.018 113.751 115.700 0.116 0.000 2.690 176 S HA 0.528 5.000 4.470 0.002 0.000 0.291 176 S C 1.490 176.167 174.600 0.129 0.000 1.138 176 S CA -0.645 57.625 58.200 0.116 0.000 1.013 176 S CB 2.572 65.857 63.200 0.142 0.000 1.053 176 S HN -0.118 nan 8.310 nan 0.000 0.539 177 V N 1.586 121.593 119.914 0.155 0.000 2.282 177 V HA -0.239 3.882 4.120 0.002 0.000 0.249 177 V C 3.009 179.191 176.094 0.145 0.000 1.057 177 V CA 2.619 65.028 62.300 0.180 0.000 1.032 177 V CB -1.720 30.235 31.823 0.220 0.000 0.645 177 V HN 1.025 nan 8.190 nan 0.000 0.447 178 A N -0.248 122.632 122.820 0.100 0.000 1.978 178 A HA -0.118 4.203 4.320 0.002 0.000 0.220 178 A C 2.396 179.999 177.584 0.031 0.000 1.170 178 A CA 1.964 54.040 52.037 0.064 0.000 0.636 178 A CB -0.709 18.319 19.000 0.045 0.000 0.810 178 A HN 0.628 nan 8.150 nan 0.000 0.448 179 A N -0.565 122.289 122.820 0.057 0.000 2.019 179 A HA -0.040 4.282 4.320 0.002 0.000 0.219 179 A C 1.999 179.591 177.584 0.014 0.000 1.164 179 A CA 2.201 54.259 52.037 0.036 0.000 0.644 179 A CB -0.747 18.305 19.000 0.085 0.000 0.805 179 A HN 0.905 nan 8.150 nan 0.000 0.449 180 T N -3.786 110.797 114.554 0.047 0.000 3.231 180 T HA 0.204 4.556 4.350 0.002 0.000 0.292 180 T C -0.247 174.493 174.700 0.067 0.000 1.001 180 T CA 0.025 62.153 62.100 0.046 0.000 0.920 180 T CB 0.007 68.913 68.868 0.064 0.000 1.140 180 T HN 0.162 nan 8.240 nan 0.000 0.525 181 D N 2.303 122.754 120.400 0.085 0.000 2.352 181 D HA 0.149 4.790 4.640 0.002 0.000 0.245 181 D C 0.474 176.825 176.300 0.086 0.000 1.224 181 D CA -0.103 53.989 54.000 0.153 0.000 0.879 181 D CB 0.895 41.849 40.800 0.257 0.000 1.057 181 D HN 0.186 nan 8.370 nan 0.000 0.491 182 E N 2.672 122.907 120.200 0.058 0.000 2.501 182 E HA 0.076 4.427 4.350 0.002 0.000 0.200 182 E C 0.386 176.984 176.600 -0.004 0.000 1.016 182 E CA 0.105 56.517 56.400 0.021 0.000 0.921 182 E CB 0.672 30.378 29.700 0.009 0.000 1.034 182 E HN 0.655 nan 8.360 nan 0.000 0.468 183 E N -0.581 119.594 120.200 -0.042 0.000 2.453 183 E HA 0.093 4.445 4.350 0.002 0.000 0.211 183 E C -0.139 176.256 176.600 -0.342 0.000 0.897 183 E CA 0.175 56.435 56.400 -0.233 0.000 1.063 183 E CB 0.591 30.049 29.700 -0.402 0.000 1.080 183 E HN 0.238 nan 8.360 nan 0.000 0.512 184 H N -0.892 118.237 119.070 0.099 0.000 2.670 184 H HA 0.205 4.762 4.556 0.002 0.000 0.361 184 H C 0.914 176.297 175.328 0.092 0.000 1.169 184 H CA -0.719 55.399 56.048 0.118 0.000 1.198 184 H CB 2.077 31.985 29.762 0.243 0.000 1.700 184 H HN -0.225 nan 8.280 nan 0.000 0.542 185 V N 1.195 121.228 119.914 0.198 0.000 2.379 185 V HA -0.050 4.071 4.120 0.002 0.000 0.245 185 V C 0.297 176.454 176.094 0.106 0.000 1.044 185 V CA 0.968 63.331 62.300 0.104 0.000 1.036 185 V CB 0.084 31.927 31.823 0.032 0.000 0.664 185 V HN 0.389 nan 8.190 nan 0.000 0.453 186 V N -0.124 119.879 119.914 0.149 0.000 2.448 186 V HA 0.568 4.689 4.120 0.002 0.000 0.295 186 V C -0.098 176.093 176.094 0.162 0.000 1.025 186 V CA -0.058 62.326 62.300 0.139 0.000 0.859 186 V CB 1.472 33.383 31.823 0.146 0.000 0.988 186 V HN 0.295 nan 8.190 nan 0.000 0.431 187 S N 3.028 118.771 115.700 0.071 0.000 2.801 187 S HA 0.916 5.387 4.470 0.002 0.000 0.312 187 S C -0.617 173.831 174.600 -0.254 0.000 1.112 187 S CA -0.210 57.933 58.200 -0.096 0.000 0.943 187 S CB 2.016 65.242 63.200 0.044 0.000 1.269 187 S HN 1.121 nan 8.310 nan 0.000 0.558 188 V N 0.039 119.713 119.914 -0.400 0.000 3.078 188 V HA 1.026 5.147 4.120 0.002 0.000 0.311 188 V C -0.871 175.240 176.094 0.029 0.000 1.138 188 V CA -0.385 61.763 62.300 -0.252 0.000 1.007 188 V CB 1.243 32.678 31.823 -0.647 0.000 1.045 188 V HN 1.187 nan 8.190 nan 0.000 0.432 189 S N 1.897 117.707 115.700 0.184 0.000 2.567 189 S HA 0.761 5.233 4.470 0.002 0.000 0.270 189 S C -1.467 172.923 174.600 -0.350 0.000 1.152 189 S CA -0.585 57.644 58.200 0.049 0.000 0.835 189 S CB 1.661 64.975 63.200 0.189 0.000 1.115 189 S HN 1.483 nan 8.310 nan 0.000 0.459 190 F N 2.679 122.084 119.950 -0.908 0.000 2.480 190 F HA 0.721 5.250 4.527 0.002 0.000 0.329 190 F C -2.315 172.916 175.800 -0.949 0.000 1.091 190 F CA -1.946 55.390 58.000 -1.107 0.000 0.972 190 F CB 1.798 39.968 39.000 -1.384 0.000 1.150 190 F HN 0.449 nan 8.300 nan 0.000 0.467 191 P HA 0.048 nan 4.420 nan 0.000 0.268 191 P C -0.781 175.948 177.300 -0.952 0.000 1.208 191 P CA -0.125 61.831 63.100 -1.907 0.000 0.777 191 P CB 0.625 31.519 31.700 -1.343 0.000 0.875 192 S N 1.655 116.875 115.700 -0.800 0.000 2.608 192 S HA 0.175 4.646 4.470 0.002 0.000 0.261 192 S C -1.595 172.912 174.600 -0.154 0.000 1.314 192 S CA -0.800 57.262 58.200 -0.229 0.000 0.992 192 S CB -0.559 62.654 63.200 0.021 0.000 0.935 192 S HN 0.257 nan 8.310 nan 0.000 0.564 193 P HA -0.094 nan 4.420 nan 0.000 0.216 193 P C 1.595 178.881 177.300 -0.024 0.000 1.150 193 P CA 1.903 64.985 63.100 -0.030 0.000 0.843 193 P CB -0.393 31.302 31.700 -0.008 0.000 0.787 194 T N -5.748 108.808 114.554 0.003 0.000 3.088 194 T HA 0.107 4.458 4.350 0.002 0.000 0.259 194 T C 0.862 175.573 174.700 0.018 0.000 1.122 194 T CA 0.390 62.505 62.100 0.026 0.000 1.095 194 T CB -0.404 68.507 68.868 0.071 0.000 0.930 194 T HN -0.140 nan 8.240 nan 0.000 0.508 195 M N 1.789 121.369 119.600 -0.032 0.000 2.363 195 M HA 0.614 5.095 4.480 0.002 0.000 0.343 195 M C -0.529 175.692 176.300 -0.132 0.000 1.165 195 M CA -0.387 54.889 55.300 -0.039 0.000 1.046 195 M CB 1.682 34.268 32.600 -0.023 0.000 1.648 195 M HN 0.029 nan 8.290 nan 0.000 0.452 196 S N 1.956 117.613 115.700 -0.073 0.000 2.595 196 S HA 0.776 5.247 4.470 0.002 0.000 0.281 196 S C -2.442 172.119 174.600 -0.064 0.000 1.117 196 S CA -0.917 57.224 58.200 -0.098 0.000 0.873 196 S CB 2.094 65.265 63.200 -0.048 0.000 1.108 196 S HN 0.487 nan 8.310 nan 0.000 0.477 197 P HA 0.297 nan 4.420 nan 0.000 0.274 197 P C -1.099 176.052 177.300 -0.249 0.000 1.231 197 P CA -0.525 62.505 63.100 -0.116 0.000 0.790 197 P CB 0.376 32.035 31.700 -0.069 0.000 0.951 198 K N 1.440 121.709 120.400 -0.218 0.000 2.155 198 K HA 0.332 4.653 4.320 0.002 0.000 0.240 198 K C -0.227 176.195 176.600 -0.297 0.000 1.193 198 K CA -0.252 55.837 56.287 -0.329 0.000 1.104 198 K CB -0.498 31.991 32.500 -0.019 0.000 1.558 198 K HN 0.267 nan 8.250 nan 0.000 0.313 199 V N 1.462 121.032 119.914 -0.574 0.000 3.012 199 V HA 0.384 4.506 4.120 0.002 0.000 0.307 199 V C -1.164 174.705 176.094 -0.375 0.000 1.166 199 V CA -1.133 61.033 62.300 -0.224 0.000 0.974 199 V CB 1.412 33.201 31.823 -0.056 0.000 1.040 199 V HN 0.629 nan 8.190 nan 0.000 0.428 200 W N 5.181 126.469 121.300 -0.021 0.000 2.187 200 W HA 0.423 5.084 4.660 0.002 0.000 0.348 200 W C 0.658 177.143 176.519 -0.056 0.000 1.282 200 W CA 0.225 57.585 57.345 0.024 0.000 1.271 200 W CB 0.404 29.928 29.460 0.107 0.000 1.170 200 W HN 0.433 nan 8.180 nan 0.000 0.583 201 R N 1.555 122.182 120.500 0.211 0.000 2.807 201 R HA 0.642 4.983 4.340 0.002 0.000 0.276 201 R C -0.832 175.550 176.300 0.137 0.000 0.979 201 R CA -1.195 54.984 56.100 0.132 0.000 0.928 201 R CB 0.566 30.936 30.300 0.117 0.000 1.191 201 R HN 0.367 nan 8.270 nan 0.000 0.471 202 V N -2.262 117.706 119.914 0.090 0.000 2.769 202 V HA 0.863 4.984 4.120 0.002 0.000 0.312 202 V C -0.162 175.998 176.094 0.110 0.000 1.058 202 V CA -0.546 61.800 62.300 0.077 0.000 0.952 202 V CB 2.019 33.895 31.823 0.088 0.000 1.019 202 V HN 0.784 nan 8.190 nan 0.000 0.445 203 T N 3.252 117.874 114.554 0.113 0.000 2.956 203 T HA 0.537 4.889 4.350 0.002 0.000 0.312 203 T C -0.626 174.152 174.700 0.131 0.000 1.151 203 T CA -0.629 61.546 62.100 0.124 0.000 1.024 203 T CB 1.274 70.192 68.868 0.083 0.000 1.140 203 T HN 0.856 nan 8.240 nan 0.000 0.473 204 L N 3.895 125.203 121.223 0.142 0.000 2.543 204 L HA 0.224 4.565 4.340 0.002 0.000 0.285 204 L C 1.336 178.249 176.870 0.071 0.000 1.236 204 L CA -0.181 54.721 54.840 0.104 0.000 0.871 204 L CB 0.435 42.559 42.059 0.108 0.000 1.121 204 L HN 0.832 nan 8.230 nan 0.000 0.501 205 S N 2.192 117.927 115.700 0.058 0.000 2.645 205 S HA 0.200 4.672 4.470 0.002 0.000 0.266 205 S C 0.856 175.418 174.600 -0.064 0.000 1.258 205 S CA -0.810 57.396 58.200 0.010 0.000 0.990 205 S CB 1.301 64.536 63.200 0.059 0.000 0.967 205 S HN 0.584 nan 8.310 nan 0.000 0.556 206 K N 0.465 120.717 120.400 -0.247 0.000 2.074 206 K HA -0.138 4.184 4.320 0.002 0.000 0.209 206 K C 2.238 178.775 176.600 -0.106 0.000 1.048 206 K CA 2.064 58.076 56.287 -0.458 0.000 0.926 206 K CB -1.009 31.047 32.500 -0.739 0.000 0.713 206 K HN 0.722 nan 8.250 nan 0.000 0.444 207 T N 1.166 115.703 114.554 -0.028 0.000 2.684 207 T HA -0.140 4.211 4.350 0.002 0.000 0.267 207 T C 2.078 176.894 174.700 0.193 0.000 1.036 207 T CA 1.548 63.702 62.100 0.090 0.000 1.148 207 T CB -0.343 68.611 68.868 0.142 0.000 0.863 207 T HN -0.032 nan 8.240 nan 0.000 0.436 208 V N 1.386 121.390 119.914 0.150 0.000 2.287 208 V HA -0.152 3.969 4.120 0.002 0.000 0.248 208 V C 2.418 178.608 176.094 0.160 0.000 1.053 208 V CA 1.531 63.926 62.300 0.158 0.000 1.027 208 V CB -0.681 31.200 31.823 0.095 0.000 0.646 208 V HN 0.484 nan 8.190 nan 0.000 0.447 209 I N -0.336 120.322 120.570 0.146 0.000 2.286 209 I HA -0.301 3.870 4.170 0.002 0.000 0.248 209 I C 2.557 178.760 176.117 0.144 0.000 1.115 209 I CA 1.593 62.998 61.300 0.174 0.000 1.392 209 I CB -0.378 37.795 38.000 0.289 0.000 1.065 209 I HN 0.370 nan 8.210 nan 0.000 0.418 210 Q N -0.738 119.125 119.800 0.104 0.000 2.435 210 Q HA -0.109 4.232 4.340 0.002 0.000 0.207 210 Q C 1.309 177.211 176.000 -0.164 0.000 0.956 210 Q CA 1.013 56.798 55.803 -0.030 0.000 0.917 210 Q CB 0.135 28.813 28.738 -0.100 0.000 0.997 210 Q HN 0.595 nan 8.270 nan 0.000 0.497 211 Y N -0.435 119.890 120.300 0.041 0.000 2.458 211 Y HA 0.293 4.845 4.550 0.002 0.000 0.256 211 Y C 0.821 176.723 175.900 0.002 0.000 1.159 211 Y CA -0.720 57.389 58.100 0.016 0.000 1.261 211 Y CB 0.642 39.108 38.460 0.010 0.000 1.119 211 Y HN -0.027 nan 8.280 nan 0.000 0.524 212 A N 0.668 123.568 122.820 0.134 0.000 2.445 212 A HA 0.103 4.424 4.320 0.002 0.000 0.242 212 A C 1.214 178.795 177.584 -0.005 0.000 1.075 212 A CA -0.368 51.712 52.037 0.071 0.000 0.777 212 A CB 0.558 19.603 19.000 0.075 0.000 1.013 212 A HN 0.168 nan 8.150 nan 0.000 0.493 213 K N 0.733 121.086 120.400 -0.078 0.000 2.057 213 K HA -0.038 4.284 4.320 0.002 0.000 0.206 213 K C 0.113 176.362 176.600 -0.584 0.000 1.050 213 K CA 1.417 57.514 56.287 -0.317 0.000 0.935 213 K CB -0.148 32.144 32.500 -0.345 0.000 0.715 213 K HN 0.803 nan 8.250 nan 0.000 0.439 214 H N -1.010 118.081 119.070 0.036 0.000 2.856 214 H HA 0.350 4.907 4.556 0.002 0.000 0.355 214 H C -0.977 174.368 175.328 0.028 0.000 1.079 214 H CA -0.779 55.285 56.048 0.026 0.000 1.240 214 H CB 1.869 31.640 29.762 0.014 0.000 1.701 214 H HN -0.303 nan 8.280 nan 0.000 0.527 215 V N 3.253 123.245 119.914 0.131 0.000 2.487 215 V HA 0.318 4.440 4.120 0.002 0.000 0.298 215 V C -0.171 175.947 176.094 0.040 0.000 1.028 215 V CA -0.765 61.579 62.300 0.074 0.000 0.860 215 V CB 2.129 33.986 31.823 0.056 0.000 0.991 215 V HN 0.484 nan 8.190 nan 0.000 0.427 216 V N 5.468 125.386 119.914 0.006 0.000 2.409 216 V HA 0.445 4.567 4.120 0.002 0.000 0.290 216 V C -0.300 175.731 176.094 -0.105 0.000 1.017 216 V CA -0.600 61.678 62.300 -0.037 0.000 0.841 216 V CB 1.904 33.717 31.823 -0.017 0.000 1.003 216 V HN 0.607 nan 8.190 nan 0.000 0.426 217 V N 6.408 126.211 119.914 -0.184 0.000 2.427 217 V HA 0.505 4.627 4.120 0.002 0.000 0.286 217 V C -0.368 175.548 176.094 -0.297 0.000 1.034 217 V CA -0.544 61.548 62.300 -0.347 0.000 0.893 217 V CB 1.565 33.010 31.823 -0.630 0.000 0.982 217 V HN 0.612 nan 8.190 nan 0.000 0.452 218 L N 4.701 125.754 121.223 -0.283 0.000 2.305 218 L HA 0.853 5.194 4.340 0.002 0.000 0.284 218 L C 0.131 176.859 176.870 -0.236 0.000 1.013 218 L CA 0.024 54.735 54.840 -0.215 0.000 0.819 218 L CB 1.588 43.550 42.059 -0.163 0.000 1.227 218 L HN 0.816 nan 8.230 nan 0.000 0.417 219 A N 2.894 125.603 122.820 -0.184 0.000 2.459 219 A HA 0.970 5.291 4.320 0.002 0.000 0.296 219 A C -1.193 176.358 177.584 -0.055 0.000 1.039 219 A CA -0.271 51.699 52.037 -0.112 0.000 0.698 219 A CB 1.667 20.632 19.000 -0.058 0.000 1.261 219 A HN 0.744 nan 8.150 nan 0.000 0.405 220 A N 0.944 123.741 122.820 -0.037 0.000 2.449 220 A HA 1.016 5.338 4.320 0.002 0.000 0.302 220 A C 0.087 177.667 177.584 -0.007 0.000 1.048 220 A CA -0.086 51.934 52.037 -0.028 0.000 0.708 220 A CB 1.411 20.385 19.000 -0.044 0.000 1.274 220 A HN 2.851 nan 8.150 nan 0.000 0.410 221 G N 1.246 110.046 108.800 0.000 0.000 2.764 221 G HA2 0.122 4.083 3.960 0.002 0.000 0.678 221 G HA3 0.122 4.083 3.960 0.002 0.000 0.678 221 G C 0.222 175.137 174.900 0.025 0.000 1.341 221 G CA -0.022 45.086 45.100 0.014 0.000 0.836 221 G HN 0.728 nan 8.290 nan 0.000 0.632 222 K N 0.758 121.177 120.400 0.032 0.000 2.152 222 K HA -0.115 4.206 4.320 0.002 0.000 0.206 222 K C 2.197 178.843 176.600 0.077 0.000 1.048 222 K CA 2.200 58.515 56.287 0.046 0.000 0.933 222 K CB -0.219 32.307 32.500 0.043 0.000 0.721 222 K HN 0.769 nan 8.250 nan 0.000 0.447 223 D N -0.078 120.372 120.400 0.084 0.000 2.378 223 D HA -0.125 4.516 4.640 0.002 0.000 0.222 223 D C 0.774 177.152 176.300 0.130 0.000 0.980 223 D CA 0.745 54.829 54.000 0.139 0.000 0.907 223 D CB 0.053 40.929 40.800 0.127 0.000 0.899 223 D HN 0.064 nan 8.370 nan 0.000 0.527 224 K N 0.108 120.524 120.400 0.027 0.000 2.353 224 K HA 0.050 4.372 4.320 0.002 0.000 0.195 224 K C 1.449 177.946 176.600 -0.172 0.000 1.031 224 K CA -0.167 56.051 56.287 -0.115 0.000 1.079 224 K CB -0.182 32.298 32.500 -0.034 0.000 0.857 224 K HN 0.296 nan 8.250 nan 0.000 0.535 225 N N 1.667 120.354 118.700 -0.021 0.000 2.104 225 N HA -0.149 4.592 4.740 0.002 0.000 0.190 225 N C 1.627 177.138 175.510 0.001 0.000 1.024 225 N CA 1.337 54.389 53.050 0.004 0.000 0.853 225 N CB 0.003 38.526 38.487 0.060 0.000 1.008 225 N HN 0.431 nan 8.380 nan 0.000 0.424 226 W N 1.324 122.599 121.300 -0.041 0.000 2.402 226 W HA -0.047 4.615 4.660 0.003 0.000 0.286 226 W C 1.423 177.883 176.519 -0.100 0.000 1.221 226 W CA 0.222 57.534 57.345 -0.054 0.000 1.257 226 W CB -0.965 28.470 29.460 -0.042 0.000 1.120 226 W HN -0.154 nan 8.180 nan 0.000 0.551 227 V N 2.005 121.307 119.914 -1.020 0.000 2.270 227 V HA -0.306 3.815 4.120 0.002 0.000 0.245 227 V C 2.699 178.383 176.094 -0.683 0.000 1.043 227 V CA 2.114 63.706 62.300 -1.180 0.000 1.014 227 V CB -1.309 29.680 31.823 -1.390 0.000 0.645 227 V HN 0.054 nan 8.190 nan 0.000 0.447 228 V N 0.030 119.681 119.914 -0.438 0.000 2.287 228 V HA -0.299 3.822 4.120 0.002 0.000 0.248 228 V C 2.649 178.684 176.094 -0.098 0.000 1.053 228 V CA 2.242 64.440 62.300 -0.171 0.000 1.027 228 V CB -0.821 30.988 31.823 -0.023 0.000 0.646 228 V HN 0.467 nan 8.190 nan 0.000 0.447 229 R N 0.029 120.490 120.500 -0.065 0.000 2.096 229 R HA -0.161 4.180 4.340 0.002 0.000 0.240 229 R C 2.433 178.730 176.300 -0.005 0.000 1.139 229 R CA 1.688 57.787 56.100 -0.002 0.000 0.952 229 R CB -0.909 29.418 30.300 0.044 0.000 0.854 229 R HN 0.608 nan 8.270 nan 0.000 0.436 230 G N -0.046 108.734 108.800 -0.034 0.000 2.448 230 G HA2 -0.143 3.818 3.960 0.002 0.000 0.218 230 G HA3 -0.143 3.818 3.960 0.002 0.000 0.218 230 G C 1.415 176.275 174.900 -0.068 0.000 1.135 230 G CA 0.366 45.457 45.100 -0.016 0.000 0.784 230 G HN 0.129 nan 8.290 nan 0.000 0.543 231 V N 0.625 120.461 119.914 -0.130 0.000 2.488 231 V HA 0.020 4.142 4.120 0.002 0.000 0.246 231 V C 2.720 178.833 176.094 0.032 0.000 1.046 231 V CA 1.066 63.307 62.300 -0.098 0.000 1.053 231 V CB -0.183 31.566 31.823 -0.122 0.000 0.679 231 V HN 0.322 nan 8.190 nan 0.000 0.458 232 L N 0.543 121.805 121.223 0.065 0.000 2.341 232 L HA 0.072 4.414 4.340 0.002 0.000 0.214 232 L C 1.408 178.337 176.870 0.099 0.000 1.115 232 L CA 0.259 55.176 54.840 0.128 0.000 0.820 232 L CB -0.354 41.754 42.059 0.081 0.000 0.944 232 L HN 0.438 nan 8.230 nan 0.000 0.452 233 S N -0.373 115.361 115.700 0.057 0.000 2.537 233 S HA -0.077 4.394 4.470 0.002 0.000 0.286 233 S C 1.008 175.642 174.600 0.056 0.000 1.299 233 S CA -0.320 57.909 58.200 0.048 0.000 1.067 233 S CB 1.210 64.431 63.200 0.036 0.000 0.864 233 S HN 0.280 nan 8.310 nan 0.000 0.494 234 E N 2.911 123.144 120.200 0.055 0.000 2.051 234 E HA -0.103 4.249 4.350 0.002 0.000 0.192 234 E C 0.159 176.782 176.600 0.038 0.000 0.991 234 E CA 0.949 57.383 56.400 0.057 0.000 0.799 234 E CB 0.087 29.816 29.700 0.048 0.000 0.748 234 E HN 0.749 nan 8.360 nan 0.000 0.449 235 S N 1.543 117.261 115.700 0.030 0.000 2.585 235 S HA 0.281 4.752 4.470 0.002 0.000 0.277 235 S C -2.489 172.123 174.600 0.021 0.000 1.241 235 S CA -1.455 56.758 58.200 0.023 0.000 1.041 235 S CB 1.446 64.658 63.200 0.020 0.000 0.987 235 S HN 0.098 nan 8.310 nan 0.000 0.512 236 P HA 0.114 nan 4.420 nan 0.000 0.265 236 P C -0.467 176.848 177.300 0.025 0.000 1.193 236 P CA -0.045 63.066 63.100 0.018 0.000 0.765 236 P CB 0.091 31.801 31.700 0.017 0.000 0.823 237 T N -0.839 113.734 114.554 0.032 0.000 2.893 237 T HA 0.451 4.803 4.350 0.002 0.000 0.293 237 T C -0.767 173.965 174.700 0.053 0.000 1.027 237 T CA -0.939 61.185 62.100 0.039 0.000 0.988 237 T CB 1.472 70.365 68.868 0.042 0.000 1.043 237 T HN 0.115 nan 8.240 nan 0.000 0.461 238 D N 3.019 123.443 120.400 0.041 0.000 2.193 238 D HA 0.472 5.114 4.640 0.002 0.000 0.249 238 D C -1.870 174.448 176.300 0.029 0.000 1.034 238 D CA -1.005 53.017 54.000 0.037 0.000 0.902 238 D CB 1.245 42.050 40.800 0.009 0.000 1.182 238 D HN 0.504 nan 8.370 nan 0.000 0.436 239 P HA 0.193 nan 4.420 nan 0.000 0.271 239 P C -0.651 176.781 177.300 0.221 0.000 1.216 239 P CA -0.380 62.715 63.100 -0.007 0.000 0.771 239 P CB 0.771 32.267 31.700 -0.340 0.000 0.864 240 L N 5.799 127.142 121.223 0.200 0.000 2.280 240 L HA 0.438 4.779 4.340 0.002 0.000 0.287 240 L C -2.231 174.791 176.870 0.254 0.000 1.023 240 L CA -2.027 52.929 54.840 0.193 0.000 0.819 240 L CB 1.542 43.660 42.059 0.098 0.000 1.212 240 L HN 0.287 nan 8.230 nan 0.000 0.420 241 P HA 0.016 nan 4.420 nan 0.000 0.278 241 P C 0.638 177.947 177.300 0.015 0.000 1.238 241 P CA -0.329 62.788 63.100 0.028 0.000 0.794 241 P CB 2.074 33.524 31.700 -0.416 0.000 0.955 242 V N 2.646 122.603 119.914 0.072 0.000 2.568 242 V HA -0.202 3.919 4.120 0.002 0.000 0.253 242 V C 2.075 178.268 176.094 0.166 0.000 1.072 242 V CA 2.401 64.783 62.300 0.136 0.000 1.084 242 V CB -0.920 31.007 31.823 0.173 0.000 0.676 242 V HN 0.587 nan 8.190 nan 0.000 0.469 243 S N -0.621 115.057 115.700 -0.036 0.000 2.547 243 S HA -0.119 4.352 4.470 0.002 0.000 0.235 243 S C 1.853 176.221 174.600 -0.387 0.000 0.980 243 S CA 0.960 59.011 58.200 -0.249 0.000 0.941 243 S CB -0.522 62.481 63.200 -0.329 0.000 0.763 243 S HN 0.638 nan 8.310 nan 0.000 0.532 244 R N 1.000 121.375 120.500 -0.208 0.000 2.249 244 R HA -0.159 4.183 4.340 0.002 0.000 0.230 244 R C 1.820 178.002 176.300 -0.197 0.000 1.121 244 R CA 1.354 57.338 56.100 -0.192 0.000 0.997 244 R CB -0.460 29.786 30.300 -0.091 0.000 0.867 244 R HN 0.628 nan 8.270 nan 0.000 0.465 245 F N -0.618 119.274 119.950 -0.097 0.000 2.307 245 F HA -0.120 4.409 4.527 0.002 0.000 0.301 245 F C 1.317 177.029 175.800 -0.147 0.000 1.076 245 F CA 0.788 58.726 58.000 -0.102 0.000 1.383 245 F CB -0.548 38.420 39.000 -0.054 0.000 1.055 245 F HN -0.059 nan 8.300 nan 0.000 0.526 246 L N 0.427 121.176 121.223 -0.791 0.000 2.261 246 L HA -0.157 4.185 4.340 0.002 0.000 0.216 246 L C 2.623 179.146 176.870 -0.578 0.000 1.114 246 L CA 1.122 55.627 54.840 -0.558 0.000 0.777 246 L CB -0.682 41.107 42.059 -0.450 0.000 0.910 246 L HN 0.170 nan 8.230 nan 0.000 0.440 247 R N -0.105 119.915 120.500 -0.801 0.000 2.193 247 R HA -0.134 4.208 4.340 0.002 0.000 0.229 247 R C 0.763 176.687 176.300 -0.627 0.000 1.110 247 R CA 1.008 56.328 56.100 -1.300 0.000 0.988 247 R CB -0.193 29.634 30.300 -0.789 0.000 0.871 247 R HN 0.382 nan 8.270 nan 0.000 0.458 248 D N -0.342 119.879 120.400 -0.299 0.000 2.342 248 D HA 0.056 4.698 4.640 0.002 0.000 0.221 248 D C -0.142 176.107 176.300 -0.085 0.000 1.101 248 D CA 0.059 53.981 54.000 -0.131 0.000 0.837 248 D CB 0.029 40.788 40.800 -0.068 0.000 0.938 248 D HN 0.101 nan 8.370 nan 0.000 0.508 249 C N 0.961 120.219 119.300 -0.070 0.000 2.642 249 C HA 0.099 4.560 4.460 0.002 0.000 0.420 249 C C 2.016 177.002 174.990 -0.008 0.000 1.349 249 C CA -0.273 58.735 59.018 -0.016 0.000 1.821 249 C CB 0.156 27.922 27.740 0.044 0.000 2.637 249 C HN 0.297 nan 8.230 nan 0.000 0.605 250 R N 1.758 122.224 120.500 -0.055 0.000 2.200 250 R HA 0.092 4.433 4.340 0.002 0.000 0.208 250 R C 1.328 177.625 176.300 -0.005 0.000 1.033 250 R CA 0.606 56.684 56.100 -0.037 0.000 1.000 250 R CB -0.015 30.240 30.300 -0.076 0.000 0.906 250 R HN 0.873 nan 8.270 nan 0.000 0.462 251 G N 0.308 109.104 108.800 -0.006 0.000 2.525 251 G HA2 0.192 4.154 3.960 0.002 0.000 0.287 251 G HA3 0.192 4.154 3.960 0.002 0.000 0.287 251 G C -0.340 174.567 174.900 0.013 0.000 1.350 251 G CA -0.522 44.555 45.100 -0.037 0.000 1.039 251 G HN 0.218 nan 8.290 nan 0.000 0.513 252 S N -1.769 113.935 115.700 0.007 0.000 2.592 252 S HA 0.510 4.981 4.470 0.002 0.000 0.271 252 S C -0.391 174.267 174.600 0.096 0.000 1.326 252 S CA -0.535 57.712 58.200 0.078 0.000 1.024 252 S CB 1.536 64.840 63.200 0.173 0.000 0.921 252 S HN 0.574 nan 8.310 nan 0.000 0.527 253 V N 2.291 122.248 119.914 0.073 0.000 2.588 253 V HA 0.557 4.678 4.120 0.002 0.000 0.304 253 V C -0.282 175.813 176.094 0.001 0.000 1.042 253 V CA -0.570 61.776 62.300 0.075 0.000 0.877 253 V CB 2.027 33.973 31.823 0.205 0.000 0.996 253 V HN 1.088 nan 8.190 nan 0.000 0.425 254 T N 6.084 120.636 114.554 -0.003 0.000 2.812 254 T HA 0.624 4.975 4.350 0.002 0.000 0.282 254 T C -0.575 174.090 174.700 -0.059 0.000 0.990 254 T CA -0.387 61.691 62.100 -0.036 0.000 0.960 254 T CB 1.133 69.982 68.868 -0.031 0.000 0.948 254 T HN 0.375 nan 8.240 nan 0.000 0.438 255 L N 4.254 125.439 121.223 -0.062 0.000 2.280 255 L HA 0.516 4.858 4.340 0.002 0.000 0.287 255 L C -0.546 176.278 176.870 -0.077 0.000 1.023 255 L CA -0.777 54.013 54.840 -0.082 0.000 0.819 255 L CB 0.879 42.921 42.059 -0.028 0.000 1.212 255 L HN 0.407 nan 8.230 nan 0.000 0.420 256 L N 5.749 126.911 121.223 -0.102 0.000 2.262 256 L HA 0.559 4.900 4.340 0.002 0.000 0.288 256 L C -0.403 176.414 176.870 -0.089 0.000 1.035 256 L CA -0.170 54.619 54.840 -0.085 0.000 0.820 256 L CB 1.021 43.028 42.059 -0.087 0.000 1.204 256 L HN 0.489 nan 8.230 nan 0.000 0.424 257 L N 2.369 123.555 121.223 -0.062 0.000 2.354 257 L HA 0.551 4.893 4.340 0.002 0.000 0.264 257 L C -0.485 176.359 176.870 -0.043 0.000 1.008 257 L CA -0.983 53.829 54.840 -0.047 0.000 0.819 257 L CB 2.348 44.395 42.059 -0.020 0.000 1.339 257 L HN 0.538 nan 8.230 nan 0.000 0.420 258 D N 0.729 121.106 120.400 -0.038 0.000 2.478 258 D HA 0.303 4.944 4.640 0.002 0.000 0.263 258 D C -2.316 173.972 176.300 -0.021 0.000 1.153 258 D CA -1.947 52.032 54.000 -0.035 0.000 1.038 258 D CB 1.095 41.872 40.800 -0.039 0.000 1.120 258 D HN 0.099 nan 8.370 nan 0.000 0.564 259 P HA 0.024 nan 4.420 nan 0.000 0.217 259 P C 1.466 178.764 177.300 -0.002 0.000 1.150 259 P CA 1.979 65.073 63.100 -0.010 0.000 0.832 259 P CB -0.051 31.643 31.700 -0.011 0.000 0.787 260 G N 0.250 109.050 108.800 -0.000 0.000 2.404 260 G HA2 -0.228 3.733 3.960 0.002 0.000 0.215 260 G HA3 -0.228 3.733 3.960 0.002 0.000 0.215 260 G C 1.674 176.582 174.900 0.014 0.000 1.174 260 G CA 0.924 46.030 45.100 0.009 0.000 0.780 260 G HN 0.311 nan 8.290 nan 0.000 0.537 261 A N 0.541 123.366 122.820 0.009 0.000 1.933 261 A HA 0.217 4.539 4.320 0.002 0.000 0.218 261 A C 2.470 180.062 177.584 0.013 0.000 1.175 261 A CA 1.914 53.959 52.037 0.013 0.000 0.628 261 A CB -0.618 18.392 19.000 0.016 0.000 0.814 261 A HN 0.580 nan 8.150 nan 0.000 0.444 262 G N -0.751 108.054 108.800 0.008 0.000 3.141 262 G HA2 0.230 4.191 3.960 0.002 0.000 0.218 262 G HA3 0.230 4.191 3.960 0.002 0.000 0.218 262 G C 0.320 175.225 174.900 0.008 0.000 1.170 262 G CA 0.186 45.290 45.100 0.007 0.000 0.769 262 G HN 0.614 nan 8.290 nan 0.000 0.546 263 E N 0.295 120.502 120.200 0.012 0.000 2.558 263 E HA 0.316 4.668 4.350 0.002 0.000 0.255 263 E C 1.545 178.154 176.600 0.015 0.000 0.968 263 E CA 0.786 57.194 56.400 0.014 0.000 0.939 263 E CB -0.058 29.653 29.700 0.019 0.000 0.921 263 E HN 0.273 nan 8.360 nan 0.000 0.477 264 G N 2.613 111.420 108.800 0.012 0.000 2.234 264 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 264 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 264 G C 0.852 175.758 174.900 0.010 0.000 0.987 264 G CA 0.303 45.410 45.100 0.012 0.000 0.625 264 G HN 0.480 nan 8.290 nan 0.000 0.532 265 V N 0.281 120.200 119.914 0.008 0.000 2.323 265 V HA 0.019 4.140 4.120 0.002 0.000 0.244 265 V C 2.010 178.104 176.094 -0.000 0.000 1.041 265 V CA 1.714 64.017 62.300 0.005 0.000 1.025 265 V CB -0.328 31.498 31.823 0.005 0.000 0.656 265 V HN 0.614 nan 8.190 nan 0.000 0.451 266 C N -0.022 119.276 119.300 -0.003 0.000 2.351 266 C HA 0.768 5.230 4.460 0.002 0.000 0.359 266 C C 1.014 176.001 174.990 -0.005 0.000 1.193 266 C CA -0.869 58.145 59.018 -0.007 0.000 2.270 266 C CB 0.775 28.509 27.740 -0.010 0.000 2.369 266 C HN 0.578 nan 8.230 nan 0.000 0.553 267 A N 0.000 122.816 122.820 -0.006 0.000 2.254 267 A HA 0.000 4.321 4.320 0.002 0.000 0.244 267 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 267 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 267 A HN 0.000 nan 8.150 nan 0.000 0.486