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 2xtq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETLTVHAPSP STNLPSYGNG AFSLSAPHVP GAGPLLVQVV YSFFQSPNMC DATA SEQUENCE LQALTQLEDY IKKHGASNPL TLQIISTNIG YFCNADRNLV LHPGISVYDA DATA SEQUENCE YHFAKAAPSQ YDYRSMNMKQ MSGNVTTPIV ALAHYLWGNG AERSVNIANI DATA SEQUENCE GLKISPMKIN QIKDIIKSGV VGTFPVSTKF THATGDYNVI TGAYLGNITL DATA SEQUENCE KTEGTLTISA NGSWTYNGVV RSYDDKYDFN ASTHRGIIGE SLTRLGAMFS DATA SEQUENCE GKEYQILLPG EIHIKESGKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.006 0.000 1.382 2 E CA 0.000 56.405 56.400 0.008 0.000 0.976 2 E CB 0.000 29.709 29.700 0.015 0.000 0.812 3 T N 0.594 115.157 114.554 0.016 0.000 2.788 3 T HA 0.657 5.107 4.350 0.166 0.000 0.280 3 T C 0.397 175.132 174.700 0.059 0.000 0.984 3 T CA -0.763 61.343 62.100 0.010 0.000 0.972 3 T CB 0.496 69.380 68.868 0.026 0.000 1.039 3 T HN 0.324 nan 8.240 nan 0.000 0.530 4 L N 0.900 122.182 121.223 0.098 0.000 2.325 4 L HA 0.422 4.862 4.340 0.166 0.000 0.279 4 L C 0.504 177.551 176.870 0.295 0.000 1.054 4 L CA -0.788 54.178 54.840 0.211 0.000 0.804 4 L CB 1.572 43.806 42.059 0.290 0.000 1.200 4 L HN 0.766 nan 8.230 nan 0.000 0.436 5 T N 2.080 116.764 114.554 0.217 0.000 2.771 5 T HA 0.361 4.810 4.350 0.166 0.000 0.291 5 T C -0.081 174.736 174.700 0.194 0.000 0.954 5 T CA -0.446 61.769 62.100 0.192 0.000 1.045 5 T CB 1.158 70.115 68.868 0.148 0.000 0.917 5 T HN 0.175 nan 8.240 nan 0.000 0.484 6 V N 6.122 126.118 119.914 0.136 0.000 2.432 6 V HA 0.224 4.443 4.120 0.166 0.000 0.275 6 V C 0.870 177.124 176.094 0.267 0.000 1.043 6 V CA -1.026 61.322 62.300 0.080 0.000 0.925 6 V CB 0.280 32.028 31.823 -0.125 0.000 0.985 6 V HN 0.901 nan 8.190 nan 0.000 0.466 7 H N 3.351 122.537 119.070 0.193 0.000 2.679 7 H HA 0.584 5.241 4.556 0.169 0.000 0.369 7 H C 0.168 175.441 175.328 -0.090 0.000 1.178 7 H CA -0.275 55.828 56.048 0.091 0.000 1.419 7 H CB 0.905 30.666 29.762 -0.001 0.000 1.458 7 H HN 0.678 nan 8.280 nan 0.000 0.605 8 A N 2.851 125.391 122.820 -0.467 0.000 2.407 8 A HA 0.289 4.708 4.320 0.166 0.000 0.248 8 A C -2.222 174.940 177.584 -0.703 0.000 1.082 8 A CA -1.433 49.818 52.037 -1.309 0.000 0.785 8 A CB -0.531 17.960 19.000 -0.849 0.000 1.020 8 A HN 0.594 nan 8.150 nan 0.000 0.489 9 P HA 0.176 nan 4.420 nan 0.000 0.265 9 P C -0.367 176.845 177.300 -0.147 0.000 1.193 9 P CA 0.479 63.411 63.100 -0.280 0.000 0.765 9 P CB 0.689 32.352 31.700 -0.060 0.000 0.823 10 S N 1.964 117.625 115.700 -0.066 0.000 2.547 10 S HA 0.474 5.043 4.470 0.166 0.000 0.270 10 S C -2.598 171.975 174.600 -0.044 0.000 1.150 10 S CA -1.470 56.685 58.200 -0.074 0.000 0.850 10 S CB 1.595 64.751 63.200 -0.073 0.000 1.118 10 S HN 0.030 nan 8.310 nan 0.000 0.461 11 P HA -0.109 nan 4.420 nan 0.000 0.217 11 P C 1.423 178.704 177.300 -0.031 0.000 1.148 11 P CA 1.798 64.873 63.100 -0.042 0.000 0.828 11 P CB -0.043 31.625 31.700 -0.054 0.000 0.783 12 S N -2.644 113.033 115.700 -0.038 0.000 2.558 12 S HA 0.008 4.578 4.470 0.166 0.000 0.217 12 S C 1.520 176.097 174.600 -0.037 0.000 0.975 12 S CA 1.109 59.287 58.200 -0.036 0.000 0.912 12 S CB -1.223 61.952 63.200 -0.043 0.000 0.776 12 S HN 0.258 nan 8.310 nan 0.000 0.526 13 T N -1.958 112.581 114.554 -0.025 0.000 2.964 13 T HA 0.265 4.714 4.350 0.166 0.000 0.249 13 T C 0.445 175.173 174.700 0.048 0.000 1.000 13 T CA -0.462 61.626 62.100 -0.020 0.000 0.992 13 T CB -0.580 68.254 68.868 -0.057 0.000 1.087 13 T HN 0.161 nan 8.240 nan 0.000 0.489 14 N N 2.239 120.967 118.700 0.048 0.000 2.294 14 N HA 0.154 4.994 4.740 0.166 0.000 0.248 14 N C -0.051 175.489 175.510 0.049 0.000 1.242 14 N CA 0.142 53.229 53.050 0.060 0.000 0.848 14 N CB 0.251 38.769 38.487 0.051 0.000 1.084 14 N HN 0.436 nan 8.380 nan 0.000 0.457 15 L N 3.054 124.307 121.223 0.050 0.000 2.464 15 L HA 0.149 4.589 4.340 0.166 0.000 0.264 15 L C -0.902 175.996 176.870 0.046 0.000 1.199 15 L CA -1.339 53.516 54.840 0.025 0.000 0.818 15 L CB 0.163 42.211 42.059 -0.019 0.000 1.102 15 L HN 0.395 nan 8.230 nan 0.000 0.473 16 P HA -0.085 nan 4.420 nan 0.000 0.222 16 P C -0.184 177.166 177.300 0.083 0.000 1.147 16 P CA 0.784 63.911 63.100 0.047 0.000 0.790 16 P CB 0.244 31.960 31.700 0.028 0.000 0.780 17 S N -3.436 112.301 115.700 0.062 0.000 2.625 17 S HA 0.321 4.890 4.470 0.166 0.000 0.271 17 S C -1.129 173.420 174.600 -0.085 0.000 1.161 17 S CA -1.027 57.219 58.200 0.078 0.000 0.820 17 S CB 0.241 63.467 63.200 0.043 0.000 1.137 17 S HN -0.069 nan 8.310 nan 0.000 0.470 18 Y N 1.857 121.866 120.300 -0.485 0.000 2.810 18 Y HA 0.332 4.978 4.550 0.160 0.000 0.332 18 Y C 1.634 177.168 175.900 -0.611 0.000 1.243 18 Y CA 1.958 59.635 58.100 -0.705 0.000 1.537 18 Y CB -0.192 37.748 38.460 -0.867 0.000 1.265 18 Y HN 1.685 nan 8.280 nan 0.000 0.572 19 G N 4.722 112.830 108.800 -1.152 0.000 2.203 19 G HA2 -0.442 3.618 3.960 0.166 0.000 0.263 19 G HA3 -0.442 3.618 3.960 0.166 0.000 0.263 19 G C 0.569 175.053 174.900 -0.693 0.000 1.012 19 G CA 0.599 44.798 45.100 -1.500 0.000 0.749 19 G HN 1.181 nan 8.290 nan 0.000 0.512 20 N N -1.564 116.894 118.700 -0.404 0.000 2.696 20 N HA -0.087 4.753 4.740 0.166 0.000 0.249 20 N C 1.823 177.255 175.510 -0.131 0.000 1.090 20 N CA 2.679 55.608 53.050 -0.201 0.000 0.716 20 N CB -1.134 37.259 38.487 -0.156 0.000 1.020 20 N HN 2.185 nan 8.380 nan 0.000 0.548 21 G N -2.453 106.258 108.800 -0.148 0.000 2.196 21 G HA2 -0.275 3.785 3.960 0.166 0.000 0.268 21 G HA3 -0.275 3.785 3.960 0.166 0.000 0.268 21 G C 0.957 175.850 174.900 -0.012 0.000 0.975 21 G CA 1.108 46.174 45.100 -0.056 0.000 0.648 21 G HN 1.214 nan 8.290 nan 0.000 0.538 22 A N -0.923 121.883 122.820 -0.023 0.000 2.147 22 A HA 0.687 5.107 4.320 0.166 0.000 0.211 22 A C 0.704 178.466 177.584 0.296 0.000 1.160 22 A CA 1.459 53.580 52.037 0.139 0.000 0.781 22 A CB -0.007 19.123 19.000 0.217 0.000 0.842 22 A HN 1.582 nan 8.150 nan 0.000 0.475 23 F N -2.842 117.163 119.950 0.093 0.000 2.745 23 F HA 0.722 5.346 4.527 0.161 0.000 0.316 23 F C -0.482 175.451 175.800 0.222 0.000 1.155 23 F CA -0.595 57.488 58.000 0.139 0.000 0.937 23 F CB 0.987 40.075 39.000 0.146 0.000 1.361 23 F HN -0.012 nan 8.300 nan 0.000 0.472 24 S N 0.769 116.692 115.700 0.371 0.000 2.638 24 S HA 0.686 5.256 4.470 0.166 0.000 0.274 24 S C -1.889 172.899 174.600 0.313 0.000 1.157 24 S CA -0.872 57.514 58.200 0.309 0.000 0.826 24 S CB 1.801 65.091 63.200 0.150 0.000 1.139 24 S HN 1.034 nan 8.310 nan 0.000 0.474 25 L N 2.258 123.468 121.223 -0.022 0.000 2.295 25 L HA 0.728 5.168 4.340 0.166 0.000 0.288 25 L C -0.138 176.852 176.870 0.201 0.000 1.079 25 L CA 0.813 55.667 54.840 0.024 0.000 0.830 25 L CB 0.113 41.973 42.059 -0.332 0.000 1.200 25 L HN 0.884 nan 8.230 nan 0.000 0.438 26 S N 2.823 118.612 115.700 0.148 0.000 2.651 26 S HA 0.869 5.438 4.470 0.166 0.000 0.279 26 S C -0.622 173.634 174.600 -0.574 0.000 1.148 26 S CA -0.300 57.941 58.200 0.067 0.000 0.837 26 S CB 1.472 64.727 63.200 0.091 0.000 1.138 26 S HN 0.887 nan 8.310 nan 0.000 0.478 27 A N 3.067 125.492 122.820 -0.658 0.000 2.520 27 A HA 0.476 4.895 4.320 0.166 0.000 0.235 27 A C -2.249 175.038 177.584 -0.496 0.000 1.065 27 A CA -0.634 50.810 52.037 -0.988 0.000 0.764 27 A CB -0.746 18.072 19.000 -0.304 0.000 1.002 27 A HN 0.583 nan 8.150 nan 0.000 0.502 28 P HA -0.023 nan 4.420 nan 0.000 0.267 28 P C -0.285 176.981 177.300 -0.057 0.000 1.200 28 P CA 0.252 63.253 63.100 -0.166 0.000 0.772 28 P CB 0.148 31.775 31.700 -0.122 0.000 0.855 29 H N 2.401 121.430 119.070 -0.068 0.000 3.216 29 H HA 0.062 4.717 4.556 0.165 0.000 0.283 29 H C -0.827 174.484 175.328 -0.028 0.000 0.921 29 H CA 0.350 56.377 56.048 -0.034 0.000 1.419 29 H CB -0.472 29.280 29.762 -0.017 0.000 1.460 29 H HN -0.004 nan 8.280 nan 0.000 0.553 30 V N 9.558 129.246 119.914 -0.376 0.000 2.294 30 V HA 0.241 4.461 4.120 0.166 0.000 0.272 30 V C -1.953 173.856 176.094 -0.476 0.000 1.027 30 V CA -1.775 60.292 62.300 -0.388 0.000 0.823 30 V CB 0.890 32.616 31.823 -0.161 0.000 1.030 30 V HN 0.834 nan 8.190 nan 0.000 0.457 31 P HA 0.210 nan 4.420 nan 0.000 0.264 31 P C 1.038 178.277 177.300 -0.101 0.000 1.193 31 P CA 0.978 63.925 63.100 -0.256 0.000 0.763 31 P CB 0.652 32.277 31.700 -0.125 0.000 0.810 32 G N 2.371 111.156 108.800 -0.026 0.000 2.162 32 G HA2 -0.297 3.762 3.960 0.166 0.000 0.260 32 G HA3 -0.297 3.762 3.960 0.166 0.000 0.260 32 G C 0.966 175.856 174.900 -0.016 0.000 0.976 32 G CA 0.360 45.453 45.100 -0.011 0.000 0.655 32 G HN 0.743 nan 8.290 nan 0.000 0.533 33 A N -0.495 122.309 122.820 -0.028 0.000 2.132 33 A HA 0.609 5.029 4.320 0.166 0.000 0.213 33 A C 2.362 179.945 177.584 -0.002 0.000 1.154 33 A CA 1.889 53.914 52.037 -0.020 0.000 0.753 33 A CB -0.294 18.686 19.000 -0.034 0.000 0.826 33 A HN 2.637 nan 8.150 nan 0.000 0.469 34 G N -0.671 108.135 108.800 0.010 0.000 2.615 34 G HA2 -0.047 4.012 3.960 0.166 0.000 0.218 34 G HA3 -0.047 4.012 3.960 0.166 0.000 0.218 34 G C -2.684 172.232 174.900 0.026 0.000 1.339 34 G CA -0.458 44.653 45.100 0.020 0.000 0.884 34 G HN 0.383 nan 8.290 nan 0.000 0.559 35 P HA 0.457 nan 4.420 nan 0.000 0.268 35 P C 0.001 177.318 177.300 0.027 0.000 1.205 35 P CA -0.500 62.618 63.100 0.030 0.000 0.771 35 P CB 0.643 32.357 31.700 0.024 0.000 0.858 36 L N 4.071 125.315 121.223 0.035 0.000 2.367 36 L HA 0.272 4.711 4.340 0.166 0.000 0.275 36 L C -0.811 176.077 176.870 0.030 0.000 1.129 36 L CA 0.380 55.240 54.840 0.033 0.000 0.839 36 L CB -0.342 41.743 42.059 0.043 0.000 1.133 36 L HN 0.234 nan 8.230 nan 0.000 0.453 37 L N 4.926 126.164 121.223 0.025 0.000 2.301 37 L HA 0.410 4.849 4.340 0.166 0.000 0.264 37 L C 1.020 177.896 176.870 0.009 0.000 1.016 37 L CA -0.855 53.993 54.840 0.013 0.000 0.821 37 L CB 1.624 43.684 42.059 0.002 0.000 1.346 37 L HN 0.440 nan 8.230 nan 0.000 0.429 38 V N 1.126 121.028 119.914 -0.020 0.000 2.392 38 V HA -0.299 3.921 4.120 0.166 0.000 0.249 38 V C 2.207 178.258 176.094 -0.071 0.000 1.059 38 V CA 2.485 64.745 62.300 -0.066 0.000 1.051 38 V CB -0.128 31.629 31.823 -0.110 0.000 0.658 38 V HN 1.023 nan 8.190 nan 0.000 0.455 39 Q N -0.280 119.487 119.800 -0.054 0.000 2.170 39 Q HA -0.133 4.307 4.340 0.166 0.000 0.203 39 Q C 1.913 177.957 176.000 0.074 0.000 0.976 39 Q CA 2.589 58.372 55.803 -0.032 0.000 0.858 39 Q CB -0.514 28.196 28.738 -0.047 0.000 0.907 39 Q HN 0.525 nan 8.270 nan 0.000 0.433 40 V N -0.665 119.291 119.914 0.071 0.000 2.379 40 V HA -0.163 4.057 4.120 0.166 0.000 0.245 40 V C 2.186 178.393 176.094 0.189 0.000 1.044 40 V CA 1.453 63.819 62.300 0.109 0.000 1.036 40 V CB -0.290 31.573 31.823 0.068 0.000 0.664 40 V HN 0.262 nan 8.190 nan 0.000 0.453 41 V N -1.138 118.888 119.914 0.187 0.000 2.453 41 V HA -0.239 3.980 4.120 0.166 0.000 0.247 41 V C 2.177 178.524 176.094 0.421 0.000 1.048 41 V CA 1.891 64.396 62.300 0.341 0.000 1.049 41 V CB -0.811 31.192 31.823 0.301 0.000 0.672 41 V HN 0.614 nan 8.190 nan 0.000 0.457 42 Y N 1.471 121.747 120.300 -0.040 0.000 2.151 42 Y HA -0.303 4.351 4.550 0.174 0.000 0.284 42 Y C 2.709 178.695 175.900 0.143 0.000 1.166 42 Y CA 2.134 60.174 58.100 -0.100 0.000 1.163 42 Y CB -0.113 38.197 38.460 -0.251 0.000 0.974 42 Y HN 0.231 nan 8.280 nan 0.000 0.511 43 S N -0.292 115.588 115.700 0.300 0.000 2.395 43 S HA -0.136 4.434 4.470 0.166 0.000 0.225 43 S C 1.671 176.388 174.600 0.195 0.000 1.027 43 S CA 0.886 59.213 58.200 0.212 0.000 0.965 43 S CB -0.700 62.619 63.200 0.198 0.000 0.812 43 S HN 0.587 nan 8.310 nan 0.000 0.482 44 F N 1.900 121.933 119.950 0.139 0.000 2.126 44 F HA -0.089 4.547 4.527 0.181 0.000 0.299 44 F C 1.603 177.416 175.800 0.022 0.000 1.096 44 F CA 1.227 59.274 58.000 0.079 0.000 1.255 44 F CB -0.573 38.480 39.000 0.087 0.000 0.997 44 F HN 0.152 nan 8.300 nan 0.000 0.479 45 F N 0.129 119.985 119.950 -0.157 0.000 2.365 45 F HA -0.165 4.461 4.527 0.166 0.000 0.300 45 F C 2.440 178.078 175.800 -0.270 0.000 1.090 45 F CA 1.231 59.055 58.000 -0.294 0.000 1.408 45 F CB -0.500 38.443 39.000 -0.095 0.000 1.060 45 F HN 0.051 nan 8.300 nan 0.000 0.534 46 Q N 0.656 120.422 119.800 -0.057 0.000 2.311 46 Q HA -0.043 4.396 4.340 0.166 0.000 0.203 46 Q C 1.085 177.035 176.000 -0.083 0.000 0.954 46 Q CA 0.452 56.211 55.803 -0.074 0.000 0.885 46 Q CB -0.098 28.605 28.738 -0.058 0.000 0.963 46 Q HN 0.295 nan 8.270 nan 0.000 0.471 47 S N -0.941 114.676 115.700 -0.139 0.000 2.646 47 S HA 0.333 4.902 4.470 0.166 0.000 0.276 47 S C -1.933 172.556 174.600 -0.185 0.000 1.222 47 S CA -1.335 56.793 58.200 -0.121 0.000 1.014 47 S CB 1.171 64.326 63.200 -0.074 0.000 0.991 47 S HN -0.056 nan 8.310 nan 0.000 0.533 48 P HA -0.064 nan 4.420 nan 0.000 0.219 48 P C 0.978 178.204 177.300 -0.124 0.000 1.146 48 P CA 1.057 64.105 63.100 -0.086 0.000 0.808 48 P CB -0.209 31.472 31.700 -0.032 0.000 0.779 49 N N -0.062 118.562 118.700 -0.127 0.000 2.258 49 N HA -0.188 4.651 4.740 0.166 0.000 0.187 49 N C 1.568 176.977 175.510 -0.168 0.000 1.012 49 N CA 1.720 54.734 53.050 -0.059 0.000 0.870 49 N CB -0.444 38.107 38.487 0.107 0.000 0.977 49 N HN 0.294 nan 8.380 nan 0.000 0.434 50 M N -0.318 118.921 119.600 -0.602 0.000 2.175 50 M HA -0.001 4.578 4.480 0.166 0.000 0.264 50 M C 2.415 178.578 176.300 -0.227 0.000 1.063 50 M CA 1.305 56.129 55.300 -0.792 0.000 1.119 50 M CB -1.037 30.794 32.600 -1.283 0.000 1.377 50 M HN 0.055 nan 8.290 nan 0.000 0.415 51 C N 0.194 119.412 119.300 -0.138 0.000 2.489 51 C HA -0.007 4.552 4.460 0.166 0.000 0.279 51 C C 2.640 177.582 174.990 -0.079 0.000 1.266 51 C CA 0.838 59.820 59.018 -0.060 0.000 1.707 51 C CB -1.294 26.422 27.740 -0.039 0.000 2.059 51 C HN 0.749 nan 8.230 nan 0.000 0.481 52 L N 1.489 122.681 121.223 -0.052 0.000 2.021 52 L HA -0.199 4.240 4.340 0.166 0.000 0.215 52 L C 2.543 179.420 176.870 0.010 0.000 1.074 52 L CA 2.649 57.475 54.840 -0.023 0.000 0.760 52 L CB -1.134 40.922 42.059 -0.004 0.000 0.889 52 L HN 0.514 nan 8.230 nan 0.000 0.433 53 Q N -0.694 119.144 119.800 0.063 0.000 2.079 53 Q HA -0.100 4.340 4.340 0.166 0.000 0.200 53 Q C 2.128 178.206 176.000 0.131 0.000 0.974 53 Q CA 2.047 57.928 55.803 0.130 0.000 0.840 53 Q CB -0.427 28.483 28.738 0.286 0.000 0.898 53 Q HN 0.562 nan 8.270 nan 0.000 0.430 54 A N 0.198 123.095 122.820 0.129 0.000 1.902 54 A HA -0.111 4.308 4.320 0.166 0.000 0.217 54 A C 2.129 179.742 177.584 0.048 0.000 1.181 54 A CA 1.426 53.575 52.037 0.187 0.000 0.623 54 A CB -0.753 18.315 19.000 0.114 0.000 0.818 54 A HN 0.450 nan 8.150 nan 0.000 0.443 55 L N -0.857 120.332 121.223 -0.055 0.000 2.005 55 L HA -0.153 4.286 4.340 0.166 0.000 0.207 55 L C 2.842 179.697 176.870 -0.026 0.000 1.072 55 L CA 1.803 56.601 54.840 -0.070 0.000 0.744 55 L CB -1.030 40.970 42.059 -0.098 0.000 0.895 55 L HN 0.346 nan 8.230 nan 0.000 0.433 56 T N -0.923 113.624 114.554 -0.012 0.000 2.699 56 T HA -0.292 4.157 4.350 0.166 0.000 0.268 56 T C 1.879 176.563 174.700 -0.027 0.000 1.036 56 T CA 1.459 63.552 62.100 -0.011 0.000 1.147 56 T CB -0.259 68.609 68.868 0.000 0.000 0.862 56 T HN 0.348 nan 8.240 nan 0.000 0.446 57 Q N 0.138 119.921 119.800 -0.028 0.000 2.096 57 Q HA -0.052 4.388 4.340 0.166 0.000 0.204 57 Q C 2.416 178.321 176.000 -0.159 0.000 0.982 57 Q CA 1.150 56.863 55.803 -0.151 0.000 0.850 57 Q CB -0.369 28.318 28.738 -0.086 0.000 0.901 57 Q HN 0.496 nan 8.270 nan 0.000 0.422 58 L N 0.321 121.527 121.223 -0.029 0.000 2.017 58 L HA -0.220 4.219 4.340 0.166 0.000 0.208 58 L C 2.214 179.128 176.870 0.072 0.000 1.073 58 L CA 1.375 56.234 54.840 0.031 0.000 0.745 58 L CB -0.406 41.663 42.059 0.016 0.000 0.894 58 L HN 0.299 nan 8.230 nan 0.000 0.432 59 E N -0.115 120.106 120.200 0.035 0.000 2.077 59 E HA -0.222 4.227 4.350 0.166 0.000 0.193 59 E C 1.783 178.399 176.600 0.026 0.000 0.989 59 E CA 1.250 57.674 56.400 0.040 0.000 0.800 59 E CB -0.025 29.681 29.700 0.011 0.000 0.746 59 E HN 0.443 nan 8.360 nan 0.000 0.452 60 D N 0.048 120.442 120.400 -0.011 0.000 2.123 60 D HA -0.184 4.555 4.640 0.166 0.000 0.196 60 D C 1.697 177.986 176.300 -0.017 0.000 0.992 60 D CA 0.986 54.963 54.000 -0.038 0.000 0.833 60 D CB -0.352 40.400 40.800 -0.080 0.000 0.954 60 D HN 0.206 nan 8.370 nan 0.000 0.455 61 Y N 0.988 121.238 120.300 -0.082 0.000 2.224 61 Y HA -0.135 4.514 4.550 0.166 0.000 0.289 61 Y C 2.255 178.233 175.900 0.129 0.000 1.146 61 Y CA 1.208 59.328 58.100 0.035 0.000 1.182 61 Y CB -0.127 38.316 38.460 -0.028 0.000 0.983 61 Y HN -0.080 nan 8.280 nan 0.000 0.524 62 I N -0.332 120.362 120.570 0.207 0.000 2.286 62 I HA -0.268 4.002 4.170 0.166 0.000 0.245 62 I C 2.442 178.592 176.117 0.055 0.000 1.104 62 I CA 1.201 62.609 61.300 0.179 0.000 1.397 62 I CB -0.380 37.741 38.000 0.201 0.000 1.072 62 I HN 0.093 nan 8.210 nan 0.000 0.417 63 K N 1.334 121.739 120.400 0.007 0.000 2.000 63 K HA -0.296 4.124 4.320 0.166 0.000 0.218 63 K C 2.249 178.787 176.600 -0.103 0.000 1.053 63 K CA 2.015 58.275 56.287 -0.044 0.000 0.946 63 K CB -0.127 32.342 32.500 -0.052 0.000 0.723 63 K HN 0.064 nan 8.250 nan 0.000 0.446 64 K N -0.753 119.539 120.400 -0.181 0.000 2.057 64 K HA -0.183 4.236 4.320 0.166 0.000 0.207 64 K C 1.564 177.881 176.600 -0.472 0.000 1.049 64 K CA 1.983 58.056 56.287 -0.356 0.000 0.931 64 K CB 0.011 32.221 32.500 -0.484 0.000 0.714 64 K HN 0.356 nan 8.250 nan 0.000 0.440 65 H N -1.935 116.973 119.070 -0.272 0.000 2.750 65 H HA 0.280 4.935 4.556 0.165 0.000 0.263 65 H C -0.003 175.286 175.328 -0.065 0.000 0.964 65 H CA 0.365 56.280 56.048 -0.222 0.000 1.205 65 H CB 1.491 30.996 29.762 -0.429 0.000 1.454 65 H HN 0.398 nan 8.280 nan 0.000 0.503 66 G N 0.198 109.041 108.800 0.071 0.000 2.907 66 G HA2 0.018 4.077 3.960 0.166 0.000 0.686 66 G HA3 0.018 4.077 3.960 0.166 0.000 0.686 66 G C 0.670 175.659 174.900 0.149 0.000 1.115 66 G CA -0.288 44.863 45.100 0.084 0.000 0.760 66 G HN 0.407 nan 8.290 nan 0.000 0.620 67 A N 1.218 124.118 122.820 0.133 0.000 2.015 67 A HA 0.269 4.688 4.320 0.166 0.000 0.219 67 A C 2.610 180.334 177.584 0.234 0.000 1.163 67 A CA 2.686 54.846 52.037 0.206 0.000 0.646 67 A CB -0.384 18.669 19.000 0.087 0.000 0.806 67 A HN 2.299 nan 8.150 nan 0.000 0.448 68 S N -0.185 115.608 115.700 0.156 0.000 2.503 68 S HA -0.009 4.561 4.470 0.166 0.000 0.217 68 S C 0.767 175.452 174.600 0.142 0.000 0.999 68 S CA 0.228 58.517 58.200 0.147 0.000 0.914 68 S CB -0.701 62.559 63.200 0.099 0.000 0.782 68 S HN 0.497 nan 8.310 nan 0.000 0.520 69 N N 3.998 122.784 118.700 0.143 0.000 2.315 69 N HA 0.077 4.916 4.740 0.166 0.000 0.270 69 N C -1.762 173.836 175.510 0.146 0.000 1.329 69 N CA -1.229 51.904 53.050 0.139 0.000 0.860 69 N CB 0.592 39.177 38.487 0.162 0.000 1.095 69 N HN 0.015 nan 8.380 nan 0.000 0.487 70 P HA -0.207 nan 4.420 nan 0.000 0.216 70 P C 1.517 178.886 177.300 0.115 0.000 1.154 70 P CA 0.731 63.898 63.100 0.112 0.000 0.865 70 P CB 0.103 31.850 31.700 0.077 0.000 0.789 71 L N -0.744 120.542 121.223 0.103 0.000 2.043 71 L HA -0.173 4.267 4.340 0.166 0.000 0.212 71 L C 2.039 178.954 176.870 0.075 0.000 1.075 71 L CA 2.221 57.110 54.840 0.082 0.000 0.752 71 L CB -1.691 40.421 42.059 0.087 0.000 0.891 71 L HN -0.015 nan 8.230 nan 0.000 0.432 72 T N -0.399 114.258 114.554 0.172 0.000 2.708 72 T HA -0.167 4.283 4.350 0.166 0.000 0.266 72 T C 1.942 176.685 174.700 0.071 0.000 1.037 72 T CA 1.808 64.033 62.100 0.208 0.000 1.146 72 T CB -0.327 68.743 68.868 0.337 0.000 0.865 72 T HN 0.309 nan 8.240 nan 0.000 0.435 73 L N 0.618 121.898 121.223 0.095 0.000 2.141 73 L HA -0.086 4.353 4.340 0.166 0.000 0.209 73 L C 2.803 179.672 176.870 -0.001 0.000 1.094 73 L CA 1.186 56.045 54.840 0.031 0.000 0.763 73 L CB -0.553 41.582 42.059 0.126 0.000 0.908 73 L HN 0.277 nan 8.230 nan 0.000 0.437 74 Q N -0.165 119.689 119.800 0.090 0.000 2.119 74 Q HA -0.128 4.312 4.340 0.166 0.000 0.201 74 Q C 2.313 178.291 176.000 -0.037 0.000 0.972 74 Q CA 1.269 57.134 55.803 0.104 0.000 0.847 74 Q CB 0.030 28.837 28.738 0.116 0.000 0.903 74 Q HN 0.524 nan 8.270 nan 0.000 0.433 75 I N 0.003 120.502 120.570 -0.118 0.000 2.406 75 I HA -0.223 4.047 4.170 0.166 0.000 0.249 75 I C 1.954 177.960 176.117 -0.185 0.000 1.122 75 I CA 0.780 61.944 61.300 -0.227 0.000 1.431 75 I CB 0.015 37.757 38.000 -0.430 0.000 1.087 75 I HN 0.210 nan 8.210 nan 0.000 0.424 76 I N -0.314 120.166 120.570 -0.150 0.000 2.163 76 I HA -0.325 3.944 4.170 0.166 0.000 0.240 76 I C 2.777 178.864 176.117 -0.050 0.000 1.081 76 I CA 1.392 62.604 61.300 -0.146 0.000 1.353 76 I CB -0.338 37.503 38.000 -0.266 0.000 1.054 76 I HN 0.174 nan 8.210 nan 0.000 0.407 77 S N 0.128 115.797 115.700 -0.052 0.000 2.368 77 S HA -0.252 4.318 4.470 0.166 0.000 0.226 77 S C 2.066 176.702 174.600 0.059 0.000 1.044 77 S CA 2.578 60.796 58.200 0.031 0.000 1.062 77 S CB -0.417 62.555 63.200 -0.381 0.000 0.931 77 S HN 0.453 nan 8.310 nan 0.000 0.440 78 T N 2.163 116.728 114.554 0.018 0.000 2.701 78 T HA -0.027 4.423 4.350 0.166 0.000 0.263 78 T C 1.768 176.585 174.700 0.195 0.000 1.040 78 T CA 1.491 63.645 62.100 0.089 0.000 1.147 78 T CB -0.678 68.216 68.868 0.043 0.000 0.865 78 T HN 0.413 nan 8.240 nan 0.000 0.426 79 N N 1.241 119.966 118.700 0.042 0.000 2.069 79 N HA 0.015 4.854 4.740 0.166 0.000 0.191 79 N C 1.838 177.559 175.510 0.351 0.000 1.031 79 N CA 0.955 54.046 53.050 0.069 0.000 0.852 79 N CB -0.546 37.781 38.487 -0.266 0.000 1.018 79 N HN 0.362 nan 8.380 nan 0.000 0.423 80 I N 0.406 121.108 120.570 0.220 0.000 2.208 80 I HA -0.211 4.059 4.170 0.166 0.000 0.245 80 I C 2.376 178.658 176.117 0.274 0.000 1.097 80 I CA 1.261 62.704 61.300 0.238 0.000 1.363 80 I CB -0.846 37.270 38.000 0.194 0.000 1.051 80 I HN 0.188 nan 8.210 nan 0.000 0.413 81 G N 0.325 109.256 108.800 0.218 0.000 2.556 81 G HA2 -0.326 3.734 3.960 0.166 0.000 0.220 81 G HA3 -0.326 3.734 3.960 0.166 0.000 0.220 81 G C 1.546 176.365 174.900 -0.135 0.000 1.156 81 G CA 1.075 46.181 45.100 0.009 0.000 0.766 81 G HN 0.352 nan 8.290 nan 0.000 0.583 82 Y N -0.542 119.741 120.300 -0.029 0.000 2.207 82 Y HA -0.077 4.569 4.550 0.160 0.000 0.287 82 Y C 2.584 178.352 175.900 -0.221 0.000 1.156 82 Y CA 1.247 59.245 58.100 -0.169 0.000 1.182 82 Y CB -0.279 38.152 38.460 -0.049 0.000 0.979 82 Y HN 0.215 nan 8.280 nan 0.000 0.521 83 F N -1.689 118.309 119.950 0.080 0.000 2.146 83 F HA -0.242 4.371 4.527 0.143 0.000 0.298 83 F C 2.485 178.224 175.800 -0.101 0.000 1.096 83 F CA 0.977 59.011 58.000 0.055 0.000 1.275 83 F CB -0.746 38.305 39.000 0.085 0.000 1.008 83 F HN 0.062 nan 8.300 nan 0.000 0.480 84 C N -0.283 118.959 119.300 -0.096 0.000 2.432 84 C HA -0.204 4.356 4.460 0.166 0.000 0.277 84 C C 2.611 177.398 174.990 -0.339 0.000 1.249 84 C CA 1.466 60.323 59.018 -0.268 0.000 1.725 84 C CB -1.367 26.029 27.740 -0.573 0.000 2.028 84 C HN 0.518 nan 8.230 nan 0.000 0.477 85 N N 0.932 119.296 118.700 -0.560 0.000 2.043 85 N HA -0.125 4.715 4.740 0.166 0.000 0.193 85 N C 1.729 177.122 175.510 -0.195 0.000 1.037 85 N CA 2.030 54.891 53.050 -0.315 0.000 0.851 85 N CB -0.298 37.969 38.487 -0.366 0.000 1.027 85 N HN 0.441 nan 8.380 nan 0.000 0.422 86 A N -0.223 122.451 122.820 -0.243 0.000 1.908 86 A HA -0.193 4.226 4.320 0.166 0.000 0.218 86 A C 2.040 179.592 177.584 -0.055 0.000 1.181 86 A CA 2.153 54.097 52.037 -0.154 0.000 0.627 86 A CB -0.977 17.949 19.000 -0.122 0.000 0.818 86 A HN 0.512 nan 8.150 nan 0.000 0.445 87 D N -1.420 118.959 120.400 -0.035 0.000 2.123 87 D HA -0.122 4.618 4.640 0.166 0.000 0.200 87 D C 2.145 178.460 176.300 0.025 0.000 0.976 87 D CA 1.115 55.123 54.000 0.013 0.000 0.831 87 D CB -0.076 40.742 40.800 0.030 0.000 0.974 87 D HN 0.411 nan 8.370 nan 0.000 0.469 88 R N 0.267 120.781 120.500 0.024 0.000 2.112 88 R HA -0.244 4.195 4.340 0.166 0.000 0.242 88 R C 1.830 178.152 176.300 0.037 0.000 1.137 88 R CA 1.916 58.041 56.100 0.040 0.000 0.944 88 R CB -0.276 30.068 30.300 0.072 0.000 0.857 88 R HN 0.140 nan 8.270 nan 0.000 0.435 89 N N 0.254 118.985 118.700 0.052 0.000 2.149 89 N HA -0.136 4.703 4.740 0.166 0.000 0.188 89 N C 1.716 177.313 175.510 0.145 0.000 1.019 89 N CA 1.200 54.328 53.050 0.131 0.000 0.857 89 N CB -0.146 38.403 38.487 0.102 0.000 0.997 89 N HN 0.255 nan 8.380 nan 0.000 0.426 90 L N -0.640 120.631 121.223 0.081 0.000 2.141 90 L HA -0.073 4.366 4.340 0.166 0.000 0.209 90 L C 1.990 178.893 176.870 0.055 0.000 1.094 90 L CA 0.452 55.339 54.840 0.078 0.000 0.763 90 L CB -0.176 41.918 42.059 0.059 0.000 0.908 90 L HN 0.018 nan 8.230 nan 0.000 0.437 91 V N -0.060 119.872 119.914 0.030 0.000 2.323 91 V HA -0.251 3.968 4.120 0.166 0.000 0.244 91 V C 2.326 178.394 176.094 -0.043 0.000 1.041 91 V CA 1.477 63.782 62.300 0.008 0.000 1.025 91 V CB -0.295 31.534 31.823 0.010 0.000 0.656 91 V HN 0.333 nan 8.190 nan 0.000 0.451 92 L N -0.637 120.522 121.223 -0.105 0.000 2.083 92 L HA -0.095 4.344 4.340 0.166 0.000 0.209 92 L C 1.002 177.574 176.870 -0.498 0.000 1.083 92 L CA 1.203 55.854 54.840 -0.315 0.000 0.752 92 L CB -0.452 41.355 42.059 -0.420 0.000 0.899 92 L HN 0.471 nan 8.230 nan 0.000 0.433 93 H N -0.576 118.512 119.070 0.030 0.000 2.340 93 H HA 0.302 4.956 4.556 0.164 0.000 0.233 93 H C -2.281 173.072 175.328 0.041 0.000 1.435 93 H CA -2.188 53.881 56.048 0.036 0.000 1.389 93 H CB 0.113 29.898 29.762 0.039 0.000 1.491 93 H HN 0.030 nan 8.280 nan 0.000 0.518 94 P HA 0.070 nan 4.420 nan 0.000 0.265 94 P C 1.226 178.584 177.300 0.097 0.000 1.193 94 P CA 1.025 64.174 63.100 0.083 0.000 0.765 94 P CB 0.865 32.600 31.700 0.058 0.000 0.823 95 G N 2.273 111.128 108.800 0.093 0.000 2.218 95 G HA2 -0.197 3.863 3.960 0.166 0.000 0.216 95 G HA3 -0.197 3.863 3.960 0.166 0.000 0.216 95 G C 0.204 175.163 174.900 0.098 0.000 0.994 95 G CA 0.077 45.230 45.100 0.089 0.000 0.637 95 G HN 0.693 nan 8.290 nan 0.000 0.505 96 I N 1.224 121.860 120.570 0.110 0.000 2.823 96 I HA 0.703 4.972 4.170 0.166 0.000 0.290 96 I C 0.901 177.076 176.117 0.097 0.000 1.091 96 I CA -0.119 61.248 61.300 0.113 0.000 1.365 96 I CB 1.206 39.273 38.000 0.112 0.000 1.427 96 I HN 0.398 nan 8.210 nan 0.000 0.583 97 S N 3.702 119.466 115.700 0.107 0.000 2.589 97 S HA 0.179 4.749 4.470 0.166 0.000 0.265 97 S C 1.003 175.612 174.600 0.016 0.000 1.342 97 S CA -0.582 57.635 58.200 0.028 0.000 1.005 97 S CB 1.570 64.734 63.200 -0.060 0.000 0.909 97 S HN 0.583 nan 8.310 nan 0.000 0.555 98 V N 1.296 121.193 119.914 -0.029 0.000 2.358 98 V HA -0.126 4.093 4.120 0.166 0.000 0.246 98 V C 1.993 178.080 176.094 -0.010 0.000 1.047 98 V CA 1.986 64.289 62.300 0.004 0.000 1.035 98 V CB -1.505 30.328 31.823 0.016 0.000 0.658 98 V HN 0.939 nan 8.190 nan 0.000 0.452 99 Y N 1.543 121.730 120.300 -0.188 0.000 2.114 99 Y HA -0.296 4.352 4.550 0.164 0.000 0.282 99 Y C 2.480 178.303 175.900 -0.128 0.000 1.165 99 Y CA 2.234 60.177 58.100 -0.262 0.000 1.148 99 Y CB -0.230 38.065 38.460 -0.275 0.000 0.972 99 Y HN 0.328 nan 8.280 nan 0.000 0.504 100 D N -0.199 120.305 120.400 0.173 0.000 2.117 100 D HA -0.162 4.577 4.640 0.166 0.000 0.198 100 D C 2.251 178.556 176.300 0.009 0.000 0.982 100 D CA 1.409 55.535 54.000 0.210 0.000 0.828 100 D CB -0.545 40.462 40.800 0.344 0.000 0.967 100 D HN 0.487 nan 8.370 nan 0.000 0.464 101 A N 0.072 122.888 122.820 -0.007 0.000 1.930 101 A HA -0.189 4.230 4.320 0.166 0.000 0.217 101 A C 2.109 179.612 177.584 -0.136 0.000 1.175 101 A CA 0.990 53.010 52.037 -0.028 0.000 0.627 101 A CB -0.829 18.179 19.000 0.013 0.000 0.815 101 A HN 0.326 nan 8.150 nan 0.000 0.443 102 Y N -0.838 119.225 120.300 -0.395 0.000 2.286 102 Y HA -0.108 4.537 4.550 0.159 0.000 0.293 102 Y C 2.424 177.855 175.900 -0.783 0.000 1.124 102 Y CA 1.929 59.677 58.100 -0.585 0.000 1.178 102 Y CB 0.056 38.099 38.460 -0.695 0.000 1.010 102 Y HN 0.465 nan 8.280 nan 0.000 0.536 103 H N -2.376 116.304 119.070 -0.651 0.000 2.516 103 H HA 0.120 4.777 4.556 0.169 0.000 0.284 103 H C 0.225 175.114 175.328 -0.731 0.000 0.999 103 H CA 0.792 56.287 56.048 -0.922 0.000 1.303 103 H CB 0.238 29.008 29.762 -1.655 0.000 1.452 103 H HN 0.292 nan 8.280 nan 0.000 0.530 104 F N 0.560 120.492 119.950 -0.030 0.000 2.764 104 F HA 0.453 5.082 4.527 0.170 0.000 0.310 104 F C 1.013 176.780 175.800 -0.056 0.000 1.124 104 F CA -1.020 56.966 58.000 -0.023 0.000 1.252 104 F CB -0.160 38.848 39.000 0.014 0.000 1.010 104 F HN -0.083 nan 8.300 nan 0.000 0.518 105 A N 0.457 123.285 122.820 0.014 0.000 2.520 105 A HA 0.094 4.514 4.320 0.166 0.000 0.235 105 A C 1.687 179.273 177.584 0.003 0.000 1.065 105 A CA -0.057 51.972 52.037 -0.014 0.000 0.764 105 A CB 0.412 19.362 19.000 -0.084 0.000 1.002 105 A HN 0.334 nan 8.150 nan 0.000 0.502 106 K N 1.087 121.494 120.400 0.011 0.000 2.211 106 K HA 0.082 4.502 4.320 0.166 0.000 0.203 106 K C 0.797 177.394 176.600 -0.005 0.000 1.050 106 K CA 1.363 57.656 56.287 0.010 0.000 0.945 106 K CB -0.095 32.419 32.500 0.023 0.000 0.732 106 K HN 0.817 nan 8.250 nan 0.000 0.451 107 A N 0.333 123.145 122.820 -0.013 0.000 2.289 107 A HA 0.651 5.071 4.320 0.166 0.000 0.298 107 A C -0.498 177.045 177.584 -0.068 0.000 1.208 107 A CA -0.436 51.583 52.037 -0.031 0.000 0.845 107 A CB 0.721 19.712 19.000 -0.015 0.000 1.125 107 A HN 0.285 nan 8.150 nan 0.000 0.517 108 A N 4.984 127.758 122.820 -0.076 0.000 2.454 108 A HA 0.544 4.964 4.320 0.166 0.000 0.260 108 A C -1.073 176.395 177.584 -0.193 0.000 1.106 108 A CA -1.262 50.703 52.037 -0.120 0.000 0.780 108 A CB -0.064 18.889 19.000 -0.078 0.000 1.044 108 A HN 0.648 nan 8.150 nan 0.000 0.498 109 P HA -0.192 nan 4.420 nan 0.000 0.218 109 P C 1.277 178.243 177.300 -0.557 0.000 1.146 109 P CA 1.897 64.595 63.100 -0.670 0.000 0.813 109 P CB -0.008 30.854 31.700 -1.397 0.000 0.778 110 S N -1.674 113.834 115.700 -0.320 0.000 2.561 110 S HA -0.007 4.563 4.470 0.166 0.000 0.225 110 S C 1.604 176.173 174.600 -0.051 0.000 0.977 110 S CA 0.317 58.458 58.200 -0.098 0.000 0.926 110 S CB -0.565 62.641 63.200 0.010 0.000 0.769 110 S HN 0.052 nan 8.310 nan 0.000 0.533 111 Q N 0.294 120.051 119.800 -0.071 0.000 2.280 111 Q HA 0.297 4.736 4.340 0.166 0.000 0.201 111 Q C -0.647 175.326 176.000 -0.044 0.000 0.890 111 Q CA -0.245 55.527 55.803 -0.051 0.000 0.947 111 Q CB -0.320 28.382 28.738 -0.059 0.000 1.081 111 Q HN 0.774 nan 8.270 nan 0.000 0.502 112 Y N 1.688 121.904 120.300 -0.140 0.000 2.526 112 Y HA 0.052 4.706 4.550 0.173 0.000 0.330 112 Y C -0.395 175.446 175.900 -0.098 0.000 1.156 112 Y CA -0.065 57.960 58.100 -0.125 0.000 1.419 112 Y CB 0.566 38.942 38.460 -0.140 0.000 1.250 112 Y HN -0.081 nan 8.280 nan 0.000 0.540 113 D N 5.307 125.245 120.400 -0.771 0.000 2.446 113 D HA 0.070 4.809 4.640 0.166 0.000 0.251 113 D C 0.218 176.114 176.300 -0.673 0.000 1.137 113 D CA -0.428 53.258 54.000 -0.524 0.000 0.890 113 D CB 0.225 40.828 40.800 -0.327 0.000 1.071 113 D HN 0.616 nan 8.370 nan 0.000 0.528 114 Y N 4.165 124.157 120.300 -0.514 0.000 2.081 114 Y HA -0.289 4.355 4.550 0.157 0.000 0.280 114 Y C 1.945 177.741 175.900 -0.174 0.000 1.163 114 Y CA 1.653 59.614 58.100 -0.232 0.000 1.135 114 Y CB 0.192 38.572 38.460 -0.133 0.000 0.970 114 Y HN 0.367 nan 8.280 nan 0.000 0.498 115 R N -0.146 120.325 120.500 -0.049 0.000 2.103 115 R HA -0.171 4.268 4.340 0.166 0.000 0.242 115 R C 2.476 178.673 176.300 -0.172 0.000 1.142 115 R CA 1.741 57.806 56.100 -0.059 0.000 0.960 115 R CB -1.349 28.935 30.300 -0.026 0.000 0.858 115 R HN 0.560 nan 8.270 nan 0.000 0.439 116 S N -1.304 114.265 115.700 -0.219 0.000 2.492 116 S HA 0.115 4.684 4.470 0.166 0.000 0.218 116 S C 1.783 176.232 174.600 -0.252 0.000 1.016 116 S CA -0.034 58.043 58.200 -0.205 0.000 0.916 116 S CB 0.284 63.382 63.200 -0.170 0.000 0.791 116 S HN 0.166 nan 8.310 nan 0.000 0.513 117 M N 2.382 121.761 119.600 -0.369 0.000 2.367 117 M HA 0.234 4.813 4.480 0.166 0.000 0.256 117 M C 0.233 176.398 176.300 -0.224 0.000 1.091 117 M CA -0.238 54.868 55.300 -0.323 0.000 1.049 117 M CB 0.076 32.382 32.600 -0.491 0.000 1.406 117 M HN 0.389 nan 8.290 nan 0.000 0.498 118 N N 2.174 120.649 118.700 -0.375 0.000 2.412 118 N HA 0.038 4.878 4.740 0.166 0.000 0.258 118 N C -0.941 174.457 175.510 -0.187 0.000 1.236 118 N CA 0.683 53.497 53.050 -0.392 0.000 0.882 118 N CB 0.893 38.674 38.487 -1.177 0.000 1.066 118 N HN 0.261 nan 8.380 nan 0.000 0.465 119 M N 1.806 121.390 119.600 -0.028 0.000 2.423 119 M HA 0.183 4.762 4.480 0.166 0.000 0.335 119 M C 1.048 177.285 176.300 -0.106 0.000 1.177 119 M CA -0.885 54.392 55.300 -0.039 0.000 1.038 119 M CB 1.706 34.318 32.600 0.021 0.000 1.641 119 M HN 0.423 nan 8.290 nan 0.000 0.455 120 K N 0.645 120.981 120.400 -0.107 0.000 2.365 120 K HA 0.094 4.513 4.320 0.166 0.000 0.197 120 K C 0.071 176.640 176.600 -0.053 0.000 1.042 120 K CA 0.718 56.927 56.287 -0.129 0.000 0.987 120 K CB 0.173 32.620 32.500 -0.089 0.000 0.779 120 K HN 0.625 nan 8.250 nan 0.000 0.484 121 Q N 0.866 120.662 119.800 -0.007 0.000 2.340 121 Q HA 0.354 4.793 4.340 0.166 0.000 0.259 121 Q C -0.357 175.680 176.000 0.061 0.000 0.964 121 Q CA -0.174 55.649 55.803 0.033 0.000 0.900 121 Q CB 1.449 30.203 28.738 0.028 0.000 1.228 121 Q HN 0.086 nan 8.270 nan 0.000 0.449 122 M N 0.392 120.040 119.600 0.080 0.000 2.368 122 M HA 0.160 4.739 4.480 0.166 0.000 0.311 122 M C 1.292 177.632 176.300 0.065 0.000 1.168 122 M CA -0.213 55.129 55.300 0.070 0.000 1.044 122 M CB 1.339 33.957 32.600 0.030 0.000 1.506 122 M HN 0.615 nan 8.290 nan 0.000 0.475 123 S N -0.467 115.265 115.700 0.052 0.000 2.458 123 S HA 0.189 4.759 4.470 0.166 0.000 0.223 123 S C 1.415 176.069 174.600 0.090 0.000 1.019 123 S CA 0.478 58.717 58.200 0.065 0.000 0.937 123 S CB -0.087 63.147 63.200 0.057 0.000 0.788 123 S HN 1.166 nan 8.310 nan 0.000 0.511 124 G N 1.352 110.212 108.800 0.101 0.000 2.176 124 G HA2 -0.261 3.799 3.960 0.166 0.000 0.253 124 G HA3 -0.261 3.799 3.960 0.166 0.000 0.253 124 G C 0.146 175.133 174.900 0.143 0.000 0.979 124 G CA 0.220 45.423 45.100 0.171 0.000 0.641 124 G HN 0.589 nan 8.290 nan 0.000 0.530 125 N N -0.105 118.653 118.700 0.096 0.000 2.418 125 N HA 0.403 5.243 4.740 0.166 0.000 0.283 125 N C 2.217 177.773 175.510 0.078 0.000 1.267 125 N CA 0.418 53.516 53.050 0.080 0.000 0.975 125 N CB 1.176 39.699 38.487 0.061 0.000 1.167 125 N HN 0.595 nan 8.380 nan 0.000 0.581 126 V N -1.532 118.415 119.914 0.055 0.000 3.026 126 V HA -0.113 4.106 4.120 0.166 0.000 0.265 126 V C 1.819 177.972 176.094 0.098 0.000 1.121 126 V CA 2.102 64.431 62.300 0.048 0.000 1.142 126 V CB -1.627 30.186 31.823 -0.016 0.000 0.730 126 V HN 0.781 nan 8.190 nan 0.000 0.503 127 T N -3.444 111.187 114.554 0.128 0.000 3.088 127 T HA -0.061 4.388 4.350 0.166 0.000 0.259 127 T C 1.654 176.461 174.700 0.178 0.000 1.122 127 T CA 1.203 63.470 62.100 0.279 0.000 1.095 127 T CB -0.578 68.404 68.868 0.189 0.000 0.930 127 T HN 0.513 nan 8.240 nan 0.000 0.508 128 T N 2.971 117.550 114.554 0.041 0.000 2.746 128 T HA -0.018 4.432 4.350 0.166 0.000 0.267 128 T C -0.596 173.978 174.700 -0.209 0.000 1.039 128 T CA 1.235 63.257 62.100 -0.131 0.000 1.142 128 T CB -1.363 67.347 68.868 -0.262 0.000 0.866 128 T HN 0.387 nan 8.240 nan 0.000 0.444 129 P HA 0.026 nan 4.420 nan 0.000 0.218 129 P C 1.309 178.558 177.300 -0.085 0.000 1.148 129 P CA 0.929 64.008 63.100 -0.034 0.000 0.822 129 P CB -0.188 31.530 31.700 0.030 0.000 0.784 130 I N -1.949 118.544 120.570 -0.129 0.000 2.584 130 I HA -0.112 4.157 4.170 0.166 0.000 0.255 130 I C 2.023 178.049 176.117 -0.152 0.000 1.145 130 I CA 0.774 61.949 61.300 -0.208 0.000 1.462 130 I CB -0.438 37.254 38.000 -0.514 0.000 1.102 130 I HN -0.179 nan 8.210 nan 0.000 0.433 131 V N 1.430 121.274 119.914 -0.116 0.000 2.343 131 V HA -0.261 3.958 4.120 0.166 0.000 0.247 131 V C 2.819 178.679 176.094 -0.390 0.000 1.051 131 V CA 1.986 64.160 62.300 -0.210 0.000 1.036 131 V CB -0.988 30.758 31.823 -0.128 0.000 0.654 131 V HN 0.468 nan 8.190 nan 0.000 0.451 132 A N -0.110 122.547 122.820 -0.272 0.000 1.933 132 A HA -0.210 4.209 4.320 0.166 0.000 0.218 132 A C 2.174 179.509 177.584 -0.414 0.000 1.175 132 A CA 2.094 53.951 52.037 -0.299 0.000 0.628 132 A CB -0.580 18.277 19.000 -0.238 0.000 0.814 132 A HN 0.459 nan 8.150 nan 0.000 0.444 133 L N -0.271 120.839 121.223 -0.190 0.000 2.083 133 L HA -0.069 4.370 4.340 0.166 0.000 0.209 133 L C 2.664 179.404 176.870 -0.217 0.000 1.083 133 L CA 2.093 56.889 54.840 -0.074 0.000 0.752 133 L CB -0.700 41.320 42.059 -0.065 0.000 0.899 133 L HN 0.344 nan 8.230 nan 0.000 0.433 134 A N -1.290 121.326 122.820 -0.341 0.000 1.933 134 A HA -0.266 4.153 4.320 0.166 0.000 0.218 134 A C 2.091 179.480 177.584 -0.325 0.000 1.175 134 A CA 1.967 53.737 52.037 -0.445 0.000 0.628 134 A CB -1.100 17.851 19.000 -0.082 0.000 0.814 134 A HN 0.728 nan 8.150 nan 0.000 0.444 135 H N -3.487 115.510 119.070 -0.122 0.000 2.462 135 H HA -0.096 4.554 4.556 0.158 0.000 0.292 135 H C 1.906 177.100 175.328 -0.223 0.000 1.049 135 H CA 1.422 57.347 56.048 -0.205 0.000 1.334 135 H CB -0.138 29.332 29.762 -0.486 0.000 1.404 135 H HN 0.705 nan 8.280 nan 0.000 0.544 136 Y N 1.318 121.604 120.300 -0.023 0.000 2.200 136 Y HA -0.176 4.473 4.550 0.165 0.000 0.290 136 Y C 1.965 177.818 175.900 -0.078 0.000 1.137 136 Y CA 1.184 59.368 58.100 0.141 0.000 1.163 136 Y CB -0.270 38.359 38.460 0.281 0.000 0.988 136 Y HN 0.066 nan 8.280 nan 0.000 0.518 137 L N -1.646 119.351 121.223 -0.378 0.000 2.093 137 L HA -0.179 4.261 4.340 0.166 0.000 0.208 137 L C 1.513 178.025 176.870 -0.597 0.000 1.085 137 L CA 0.976 55.365 54.840 -0.752 0.000 0.755 137 L CB -0.365 40.750 42.059 -1.573 0.000 0.904 137 L HN 0.405 nan 8.230 nan 0.000 0.435 138 W N -1.872 119.258 121.300 -0.284 0.000 2.592 138 W HA 0.328 5.088 4.660 0.166 0.000 0.306 138 W C 1.857 178.273 176.519 -0.171 0.000 0.991 138 W CA 0.308 57.432 57.345 -0.368 0.000 1.430 138 W CB -0.627 28.306 29.460 -0.878 0.000 1.017 138 W HN 0.006 nan 8.180 nan 0.000 0.557 139 G N 1.174 110.036 108.800 0.103 0.000 2.813 139 G HA2 -0.146 3.914 3.960 0.166 0.000 0.209 139 G HA3 -0.146 3.914 3.960 0.166 0.000 0.209 139 G C 0.695 175.635 174.900 0.068 0.000 1.150 139 G CA 0.235 45.438 45.100 0.172 0.000 0.785 139 G HN 0.122 nan 8.290 nan 0.000 0.535 140 N N -0.350 118.375 118.700 0.042 0.000 2.721 140 N HA -0.214 4.626 4.740 0.166 0.000 0.249 140 N C 1.454 176.991 175.510 0.044 0.000 1.072 140 N CA 1.566 54.638 53.050 0.038 0.000 0.710 140 N CB -1.413 37.107 38.487 0.056 0.000 0.993 140 N HN 1.012 nan 8.380 nan 0.000 0.547 141 G N -2.077 106.760 108.800 0.061 0.000 2.159 141 G HA2 -0.179 3.880 3.960 0.166 0.000 0.256 141 G HA3 -0.179 3.880 3.960 0.166 0.000 0.256 141 G C 0.327 175.288 174.900 0.102 0.000 0.977 141 G CA 0.876 46.054 45.100 0.131 0.000 0.652 141 G HN 1.158 nan 8.290 nan 0.000 0.531 142 A N -0.146 122.680 122.820 0.009 0.000 2.445 142 A HA 0.556 4.976 4.320 0.166 0.000 0.242 142 A C 0.546 178.109 177.584 -0.034 0.000 1.075 142 A CA 0.586 52.609 52.037 -0.024 0.000 0.777 142 A CB 0.281 19.242 19.000 -0.065 0.000 1.013 142 A HN 0.593 nan 8.150 nan 0.000 0.493 143 E N 0.754 120.964 120.200 0.016 0.000 2.360 143 E HA 0.243 4.693 4.350 0.166 0.000 0.269 143 E C 0.014 176.611 176.600 -0.005 0.000 1.022 143 E CA -0.151 56.291 56.400 0.071 0.000 0.887 143 E CB 0.445 30.180 29.700 0.058 0.000 0.990 143 E HN 0.557 nan 8.360 nan 0.000 0.426 144 R N 1.254 121.795 120.500 0.068 0.000 2.939 144 R HA 0.565 5.004 4.340 0.166 0.000 0.254 144 R C -0.722 175.643 176.300 0.108 0.000 1.123 144 R CA -0.846 55.259 56.100 0.008 0.000 1.020 144 R CB 1.590 31.869 30.300 -0.034 0.000 1.206 144 R HN 0.659 nan 8.270 nan 0.000 0.491 145 S N -1.448 114.310 115.700 0.097 0.000 2.570 145 S HA 0.611 5.181 4.470 0.166 0.000 0.270 145 S C -1.283 173.403 174.600 0.142 0.000 1.149 145 S CA -0.798 57.481 58.200 0.131 0.000 0.837 145 S CB 1.951 65.204 63.200 0.089 0.000 1.124 145 S HN 0.357 nan 8.310 nan 0.000 0.465 146 V N 1.992 122.010 119.914 0.174 0.000 2.808 146 V HA 0.540 4.759 4.120 0.166 0.000 0.308 146 V C -1.157 175.027 176.094 0.150 0.000 1.099 146 V CA -0.769 61.635 62.300 0.174 0.000 0.920 146 V CB 1.904 33.887 31.823 0.266 0.000 1.014 146 V HN 1.076 nan 8.190 nan 0.000 0.425 147 N N 4.882 123.654 118.700 0.121 0.000 2.458 147 N HA 0.137 4.976 4.740 0.166 0.000 0.270 147 N C 1.191 176.764 175.510 0.105 0.000 1.102 147 N CA 0.114 53.225 53.050 0.102 0.000 0.967 147 N CB 1.420 39.956 38.487 0.082 0.000 1.078 147 N HN 0.891 nan 8.380 nan 0.000 0.471 148 I N 3.779 124.407 120.570 0.097 0.000 2.290 148 I HA -0.346 3.923 4.170 0.166 0.000 0.253 148 I C 1.749 177.916 176.117 0.084 0.000 1.112 148 I CA 1.568 62.919 61.300 0.085 0.000 1.377 148 I CB 0.086 38.129 38.000 0.072 0.000 1.060 148 I HN 0.688 nan 8.210 nan 0.000 0.428 149 A N -0.235 122.634 122.820 0.083 0.000 2.239 149 A HA -0.064 4.355 4.320 0.166 0.000 0.209 149 A C 1.493 179.132 177.584 0.090 0.000 1.171 149 A CA 1.019 53.106 52.037 0.084 0.000 0.768 149 A CB -0.447 18.601 19.000 0.080 0.000 0.790 149 A HN 0.512 nan 8.150 nan 0.000 0.478 150 N N -0.484 118.275 118.700 0.099 0.000 2.184 150 N HA 0.138 4.977 4.740 0.166 0.000 0.206 150 N C 1.030 176.613 175.510 0.121 0.000 1.151 150 N CA 0.463 53.577 53.050 0.107 0.000 0.878 150 N CB 0.353 38.906 38.487 0.109 0.000 1.014 150 N HN 0.756 nan 8.380 nan 0.000 0.512 151 I N -3.817 116.823 120.570 0.117 0.000 3.956 151 I HA 0.425 4.695 4.170 0.166 0.000 0.333 151 I C 0.759 176.943 176.117 0.112 0.000 1.302 151 I CA -0.159 61.209 61.300 0.112 0.000 1.122 151 I CB -0.009 38.035 38.000 0.073 0.000 1.013 151 I HN -0.072 nan 8.210 nan 0.000 0.405 152 G N 2.767 111.646 108.800 0.131 0.000 2.272 152 G HA2 -0.235 3.825 3.960 0.166 0.000 0.280 152 G HA3 -0.235 3.825 3.960 0.166 0.000 0.280 152 G C -0.042 175.011 174.900 0.254 0.000 1.067 152 G CA -0.016 45.185 45.100 0.167 0.000 0.902 152 G HN 0.444 nan 8.290 nan 0.000 0.500 153 L N -0.375 120.978 121.223 0.217 0.000 2.455 153 L HA 0.266 4.706 4.340 0.166 0.000 0.272 153 L C 0.841 177.832 176.870 0.202 0.000 1.174 153 L CA 0.561 55.564 54.840 0.271 0.000 0.869 153 L CB 0.548 42.689 42.059 0.137 0.000 1.130 153 L HN 0.186 nan 8.230 nan 0.000 0.474 154 K N 5.066 125.563 120.400 0.162 0.000 2.483 154 K HA 0.516 4.935 4.320 0.166 0.000 0.256 154 K C -1.099 175.485 176.600 -0.027 0.000 0.961 154 K CA -0.684 55.558 56.287 -0.075 0.000 0.873 154 K CB 2.034 34.304 32.500 -0.384 0.000 1.107 154 K HN 0.325 nan 8.250 nan 0.000 0.432 155 I N 2.268 122.860 120.570 0.035 0.000 2.359 155 I HA 0.205 4.475 4.170 0.166 0.000 0.294 155 I C 0.042 176.195 176.117 0.061 0.000 0.987 155 I CA -0.580 60.765 61.300 0.074 0.000 1.225 155 I CB 1.444 39.491 38.000 0.079 0.000 1.366 155 I HN 0.466 nan 8.210 nan 0.000 0.466 156 S N 8.346 124.081 115.700 0.058 0.000 2.422 156 S HA 0.343 4.912 4.470 0.166 0.000 0.308 156 S C -1.755 172.827 174.600 -0.030 0.000 1.097 156 S CA -1.013 57.218 58.200 0.052 0.000 1.099 156 S CB 1.477 64.703 63.200 0.043 0.000 0.976 156 S HN 0.429 nan 8.310 nan 0.000 0.471 157 P HA 0.002 nan 4.420 nan 0.000 0.221 157 P C 1.309 178.401 177.300 -0.346 0.000 1.150 157 P CA 0.768 63.711 63.100 -0.261 0.000 0.800 157 P CB 0.082 31.655 31.700 -0.210 0.000 0.787 158 M N -0.948 118.527 119.600 -0.209 0.000 2.460 158 M HA -0.071 4.508 4.480 0.166 0.000 0.263 158 M C 1.266 177.469 176.300 -0.161 0.000 1.071 158 M CA 1.514 56.687 55.300 -0.211 0.000 1.096 158 M CB -0.873 31.690 32.600 -0.062 0.000 1.408 158 M HN -0.003 nan 8.290 nan 0.000 0.463 159 K N -0.150 120.172 120.400 -0.130 0.000 2.404 159 K HA 0.276 4.696 4.320 0.166 0.000 0.194 159 K C 0.200 176.714 176.600 -0.143 0.000 1.023 159 K CA 0.062 56.295 56.287 -0.090 0.000 1.094 159 K CB 0.497 32.990 32.500 -0.012 0.000 0.841 159 K HN 0.246 nan 8.250 nan 0.000 0.523 160 I N 2.275 122.677 120.570 -0.281 0.000 2.301 160 I HA 0.013 4.282 4.170 0.166 0.000 0.292 160 I C 0.728 176.676 176.117 -0.282 0.000 1.046 160 I CA -0.527 60.546 61.300 -0.379 0.000 1.282 160 I CB 0.973 38.550 38.000 -0.706 0.000 1.409 160 I HN 0.073 nan 8.210 nan 0.000 0.484 161 N N 4.173 122.764 118.700 -0.181 0.000 2.049 161 N HA -0.295 4.544 4.740 0.166 0.000 0.198 161 N C 1.626 177.033 175.510 -0.172 0.000 1.030 161 N CA 1.655 54.618 53.050 -0.146 0.000 0.870 161 N CB -0.166 38.266 38.487 -0.091 0.000 1.045 161 N HN 0.634 nan 8.380 nan 0.000 0.434 162 Q N 0.180 119.876 119.800 -0.174 0.000 2.135 162 Q HA -0.100 4.339 4.340 0.166 0.000 0.204 162 Q C 2.076 177.938 176.000 -0.230 0.000 0.981 162 Q CA 1.210 56.910 55.803 -0.171 0.000 0.856 162 Q CB -0.031 28.625 28.738 -0.136 0.000 0.902 162 Q HN 0.437 nan 8.270 nan 0.000 0.425 163 I N 0.147 120.527 120.570 -0.315 0.000 2.277 163 I HA -0.223 4.047 4.170 0.166 0.000 0.243 163 I C 2.546 178.423 176.117 -0.400 0.000 1.094 163 I CA 0.972 62.034 61.300 -0.398 0.000 1.393 163 I CB -0.352 37.313 38.000 -0.558 0.000 1.078 163 I HN 0.159 nan 8.210 nan 0.000 0.417 164 K N 1.108 121.295 120.400 -0.356 0.000 2.074 164 K HA -0.261 4.159 4.320 0.166 0.000 0.209 164 K C 1.662 178.107 176.600 -0.258 0.000 1.048 164 K CA 2.116 58.218 56.287 -0.309 0.000 0.926 164 K CB -0.051 32.315 32.500 -0.224 0.000 0.713 164 K HN 0.219 nan 8.250 nan 0.000 0.444 165 D N 0.573 120.840 120.400 -0.223 0.000 2.084 165 D HA -0.140 4.599 4.640 0.166 0.000 0.194 165 D C 1.955 178.125 176.300 -0.217 0.000 0.990 165 D CA 1.337 55.225 54.000 -0.187 0.000 0.826 165 D CB -0.222 40.483 40.800 -0.158 0.000 0.971 165 D HN 0.274 nan 8.370 nan 0.000 0.453 166 I N 0.797 121.209 120.570 -0.263 0.000 2.118 166 I HA -0.273 3.996 4.170 0.166 0.000 0.241 166 I C 2.441 178.374 176.117 -0.307 0.000 1.070 166 I CA 0.924 62.023 61.300 -0.334 0.000 1.327 166 I CB -0.295 37.474 38.000 -0.385 0.000 1.034 166 I HN -0.023 nan 8.210 nan 0.000 0.405 167 I N 0.494 120.874 120.570 -0.316 0.000 2.163 167 I HA -0.287 3.983 4.170 0.166 0.000 0.243 167 I C 2.475 178.481 176.117 -0.184 0.000 1.085 167 I CA 1.363 62.487 61.300 -0.293 0.000 1.347 167 I CB -0.470 37.224 38.000 -0.510 0.000 1.044 167 I HN 0.171 nan 8.210 nan 0.000 0.408 168 K N 0.797 121.090 120.400 -0.177 0.000 2.211 168 K HA -0.094 4.325 4.320 0.166 0.000 0.203 168 K C 2.217 178.757 176.600 -0.101 0.000 1.050 168 K CA 1.618 57.835 56.287 -0.117 0.000 0.945 168 K CB -0.481 31.953 32.500 -0.110 0.000 0.732 168 K HN 0.469 nan 8.250 nan 0.000 0.451 169 S N -0.312 115.309 115.700 -0.132 0.000 2.447 169 S HA -0.029 4.540 4.470 0.166 0.000 0.233 169 S C 1.536 176.082 174.600 -0.090 0.000 1.006 169 S CA 1.068 59.197 58.200 -0.118 0.000 0.957 169 S CB -0.255 62.848 63.200 -0.162 0.000 0.773 169 S HN 0.420 nan 8.310 nan 0.000 0.507 170 G N 0.586 109.337 108.800 -0.082 0.000 2.141 170 G HA2 -0.231 3.828 3.960 0.166 0.000 0.231 170 G HA3 -0.231 3.828 3.960 0.166 0.000 0.231 170 G C 0.166 175.053 174.900 -0.022 0.000 0.984 170 G CA 0.069 45.147 45.100 -0.036 0.000 0.660 170 G HN 1.508 nan 8.290 nan 0.000 0.525 171 V N -2.022 117.850 119.914 -0.071 0.000 3.133 171 V HA 0.827 5.047 4.120 0.166 0.000 0.305 171 V C 0.647 176.819 176.094 0.130 0.000 1.084 171 V CA -0.666 61.623 62.300 -0.018 0.000 1.089 171 V CB 1.874 33.558 31.823 -0.232 0.000 1.073 171 V HN 0.704 nan 8.190 nan 0.000 0.477 172 V N 2.518 122.614 119.914 0.303 0.000 2.733 172 V HA 0.938 5.158 4.120 0.166 0.000 0.306 172 V C 0.478 176.767 176.094 0.325 0.000 1.084 172 V CA 0.644 63.121 62.300 0.296 0.000 0.905 172 V CB 0.934 32.848 31.823 0.153 0.000 1.010 172 V HN 1.784 nan 8.190 nan 0.000 0.424 173 G N 3.765 112.673 108.800 0.180 0.000 2.270 173 G HA2 0.171 4.231 3.960 0.166 0.000 0.268 173 G HA3 0.171 4.231 3.960 0.166 0.000 0.268 173 G C -0.620 173.976 174.900 -0.507 0.000 1.312 173 G CA -0.171 44.798 45.100 -0.218 0.000 1.050 173 G HN 0.697 nan 8.290 nan 0.000 0.474 174 T N 0.864 114.952 114.554 -0.777 0.000 2.771 174 T HA 0.682 5.132 4.350 0.166 0.000 0.281 174 T C -1.071 173.129 174.700 -0.835 0.000 0.982 174 T CA 0.053 61.823 62.100 -0.549 0.000 0.978 174 T CB 0.889 69.602 68.868 -0.259 0.000 0.930 174 T HN 0.516 nan 8.240 nan 0.000 0.447 175 F N 3.237 123.219 119.950 0.053 0.000 2.539 175 F HA 0.462 5.088 4.527 0.165 0.000 0.318 175 F C -2.498 173.340 175.800 0.064 0.000 1.135 175 F CA -2.880 55.147 58.000 0.045 0.000 0.915 175 F CB 1.703 40.720 39.000 0.029 0.000 1.176 175 F HN 0.293 nan 8.300 nan 0.000 0.440 176 P HA 0.260 nan 4.420 nan 0.000 0.276 176 P C -0.823 176.576 177.300 0.165 0.000 1.230 176 P CA -0.250 62.942 63.100 0.152 0.000 0.776 176 P CB 1.304 33.065 31.700 0.103 0.000 0.888 177 V N 2.695 122.721 119.914 0.188 0.000 2.513 177 V HA 0.555 4.775 4.120 0.166 0.000 0.299 177 V C 0.114 176.292 176.094 0.140 0.000 1.035 177 V CA -0.201 62.192 62.300 0.154 0.000 0.889 177 V CB 1.748 33.689 31.823 0.196 0.000 0.988 177 V HN 0.574 nan 8.190 nan 0.000 0.440 178 S N 2.914 118.670 115.700 0.092 0.000 2.737 178 S HA 0.659 5.228 4.470 0.166 0.000 0.269 178 S C -0.717 173.931 174.600 0.079 0.000 1.150 178 S CA -0.254 58.005 58.200 0.099 0.000 1.077 178 S CB 1.154 64.408 63.200 0.090 0.000 1.075 178 S HN 1.012 nan 8.310 nan 0.000 0.476 179 T N 2.944 117.557 114.554 0.097 0.000 2.821 179 T HA 0.639 5.089 4.350 0.166 0.000 0.306 179 T C -1.867 172.933 174.700 0.166 0.000 1.313 179 T CA -0.744 61.406 62.100 0.083 0.000 1.012 179 T CB 1.368 70.240 68.868 0.006 0.000 1.298 179 T HN 0.752 nan 8.240 nan 0.000 0.502 180 K N 2.149 122.612 120.400 0.105 0.000 2.259 180 K HA 0.818 5.238 4.320 0.166 0.000 0.249 180 K C -1.061 175.647 176.600 0.181 0.000 0.942 180 K CA -0.853 55.467 56.287 0.055 0.000 0.816 180 K CB 1.485 33.757 32.500 -0.381 0.000 1.155 180 K HN 0.591 nan 8.250 nan 0.000 0.428 181 F N -2.006 117.882 119.950 -0.103 0.000 2.626 181 F HA 0.472 5.100 4.527 0.168 0.000 0.311 181 F C -0.944 174.847 175.800 -0.015 0.000 1.088 181 F CA -1.226 56.737 58.000 -0.062 0.000 0.949 181 F CB 1.763 40.743 39.000 -0.034 0.000 1.322 181 F HN 0.338 nan 8.300 nan 0.000 0.461 182 T N 1.356 115.951 114.554 0.068 0.000 2.856 182 T HA 0.210 4.659 4.350 0.166 0.000 0.292 182 T C -1.206 173.580 174.700 0.143 0.000 0.980 182 T CA -0.138 61.973 62.100 0.018 0.000 1.091 182 T CB 0.166 69.048 68.868 0.022 0.000 0.936 182 T HN 0.687 nan 8.240 nan 0.000 0.503 183 H N 1.231 120.274 119.070 -0.045 0.000 2.840 183 H HA 0.533 5.185 4.556 0.160 0.000 0.340 183 H C -1.181 174.150 175.328 0.005 0.000 1.004 183 H CA -0.773 55.301 56.048 0.044 0.000 1.288 183 H CB 1.181 30.945 29.762 0.003 0.000 1.607 183 H HN 0.731 nan 8.280 nan 0.000 0.522 184 A N 4.233 126.873 122.820 -0.300 0.000 2.391 184 A HA 0.185 4.605 4.320 0.166 0.000 0.316 184 A C 1.456 178.814 177.584 -0.375 0.000 1.381 184 A CA -0.018 51.870 52.037 -0.249 0.000 0.998 184 A CB -0.182 18.733 19.000 -0.142 0.000 1.147 184 A HN 0.875 nan 8.150 nan 0.000 0.545 185 T N 0.612 114.956 114.554 -0.350 0.000 2.777 185 T HA -0.101 4.349 4.350 0.166 0.000 0.266 185 T C 1.889 176.229 174.700 -0.601 0.000 1.040 185 T CA 1.508 63.320 62.100 -0.479 0.000 1.141 185 T CB -0.530 68.139 68.868 -0.332 0.000 0.868 185 T HN 0.729 nan 8.240 nan 0.000 0.444 186 G N 1.453 110.042 108.800 -0.352 0.000 2.501 186 G HA2 -0.183 3.876 3.960 0.166 0.000 0.220 186 G HA3 -0.183 3.876 3.960 0.166 0.000 0.220 186 G C 1.195 175.977 174.900 -0.197 0.000 1.114 186 G CA 0.834 45.783 45.100 -0.253 0.000 0.757 186 G HN 0.437 nan 8.290 nan 0.000 0.559 187 D N -0.830 119.469 120.400 -0.168 0.000 2.218 187 D HA -0.068 4.672 4.640 0.166 0.000 0.204 187 D C 1.682 178.019 176.300 0.062 0.000 0.976 187 D CA 1.229 55.215 54.000 -0.023 0.000 0.853 187 D CB -0.026 40.806 40.800 0.053 0.000 0.939 187 D HN 0.749 nan 8.370 nan 0.000 0.481 188 Y N -3.378 116.895 120.300 -0.045 0.000 2.491 188 Y HA 0.336 4.997 4.550 0.185 0.000 0.276 188 Y C -0.094 175.804 175.900 -0.003 0.000 1.041 188 Y CA -0.797 57.295 58.100 -0.014 0.000 1.191 188 Y CB 0.113 38.575 38.460 0.003 0.000 1.365 188 Y HN -0.288 nan 8.280 nan 0.000 0.566 189 N N 1.639 120.031 118.700 -0.514 0.000 2.524 189 N HA 0.175 5.015 4.740 0.166 0.000 0.261 189 N C 0.233 175.611 175.510 -0.220 0.000 0.998 189 N CA -0.112 52.739 53.050 -0.332 0.000 0.915 189 N CB 2.283 40.455 38.487 -0.525 0.000 1.187 189 N HN 0.223 nan 8.380 nan 0.000 0.507 190 V N 5.318 125.172 119.914 -0.101 0.000 2.667 190 V HA -0.068 4.152 4.120 0.166 0.000 0.252 190 V C 1.778 177.844 176.094 -0.046 0.000 1.065 190 V CA 1.054 63.311 62.300 -0.073 0.000 1.083 190 V CB -0.313 31.486 31.823 -0.039 0.000 0.692 190 V HN 0.580 nan 8.190 nan 0.000 0.468 191 I N 0.362 120.922 120.570 -0.017 0.000 2.141 191 I HA -0.132 4.137 4.170 0.166 0.000 0.236 191 I C 2.548 178.713 176.117 0.079 0.000 1.071 191 I CA 2.215 63.553 61.300 0.064 0.000 1.345 191 I CB -1.870 36.185 38.000 0.093 0.000 1.066 191 I HN 0.284 nan 8.210 nan 0.000 0.406 192 T N 0.981 115.511 114.554 -0.040 0.000 2.833 192 T HA -0.094 4.356 4.350 0.166 0.000 0.269 192 T C 1.900 176.375 174.700 -0.376 0.000 1.054 192 T CA 1.298 63.239 62.100 -0.265 0.000 1.135 192 T CB -0.706 68.029 68.868 -0.221 0.000 0.869 192 T HN 0.549 nan 8.240 nan 0.000 0.466 193 G N 1.124 109.774 108.800 -0.250 0.000 2.432 193 G HA2 -0.039 4.020 3.960 0.166 0.000 0.219 193 G HA3 -0.039 4.020 3.960 0.166 0.000 0.219 193 G C 1.807 176.624 174.900 -0.138 0.000 1.135 193 G CA 0.815 45.783 45.100 -0.220 0.000 0.767 193 G HN 0.580 nan 8.290 nan 0.000 0.550 194 A N 0.448 123.235 122.820 -0.056 0.000 1.902 194 A HA 0.013 4.432 4.320 0.166 0.000 0.217 194 A C 2.179 179.824 177.584 0.101 0.000 1.181 194 A CA 1.890 53.935 52.037 0.014 0.000 0.623 194 A CB -0.515 18.525 19.000 0.067 0.000 0.818 194 A HN 0.834 nan 8.150 nan 0.000 0.443 195 Y N -3.949 116.398 120.300 0.078 0.000 2.483 195 Y HA 0.521 5.113 4.550 0.070 0.000 0.258 195 Y C 1.516 177.519 175.900 0.171 0.000 1.083 195 Y CA -0.095 58.151 58.100 0.243 0.000 1.283 195 Y CB 0.077 38.758 38.460 0.369 0.000 1.178 195 Y HN 0.038 nan 8.280 nan 0.000 0.515 196 L N 0.221 121.173 121.223 -0.453 0.000 2.362 196 L HA 0.403 4.842 4.340 0.166 0.000 0.204 196 L C 1.842 178.537 176.870 -0.291 0.000 1.060 196 L CA 0.680 55.288 54.840 -0.386 0.000 0.827 196 L CB -0.401 41.312 42.059 -0.575 0.000 1.027 196 L HN 0.567 nan 8.230 nan 0.000 0.474 197 G N 1.059 109.701 108.800 -0.264 0.000 2.591 197 G HA2 -0.310 3.750 3.960 0.166 0.000 0.298 197 G HA3 -0.310 3.750 3.960 0.166 0.000 0.298 197 G C 0.018 174.788 174.900 -0.216 0.000 1.195 197 G CA 0.039 45.017 45.100 -0.202 0.000 0.989 197 G HN 0.347 nan 8.290 nan 0.000 0.551 198 N N 1.985 120.588 118.700 -0.162 0.000 2.470 198 N HA 0.511 5.350 4.740 0.166 0.000 0.268 198 N C 0.548 175.963 175.510 -0.158 0.000 1.136 198 N CA 0.716 53.687 53.050 -0.131 0.000 0.961 198 N CB 0.809 39.252 38.487 -0.075 0.000 1.067 198 N HN 0.854 nan 8.380 nan 0.000 0.468 199 I N -2.104 118.369 120.570 -0.162 0.000 3.067 199 I HA 0.607 4.876 4.170 0.166 0.000 0.312 199 I C -0.500 175.612 176.117 -0.009 0.000 1.073 199 I CA -0.820 60.350 61.300 -0.216 0.000 1.016 199 I CB 2.239 39.969 38.000 -0.450 0.000 1.227 199 I HN 0.075 nan 8.210 nan 0.000 0.456 200 T N 4.410 119.060 114.554 0.161 0.000 2.779 200 T HA 0.654 5.103 4.350 0.166 0.000 0.280 200 T C -0.324 174.358 174.700 -0.030 0.000 0.987 200 T CA -0.462 61.653 62.100 0.025 0.000 0.966 200 T CB 1.369 70.289 68.868 0.087 0.000 0.933 200 T HN 0.379 nan 8.240 nan 0.000 0.442 201 L N 2.417 123.405 121.223 -0.391 0.000 2.346 201 L HA 0.669 5.108 4.340 0.166 0.000 0.274 201 L C -0.129 176.599 176.870 -0.236 0.000 1.007 201 L CA -1.268 53.329 54.840 -0.404 0.000 0.818 201 L CB 2.021 43.607 42.059 -0.788 0.000 1.284 201 L HN 0.408 nan 8.230 nan 0.000 0.424 202 K N 1.069 121.516 120.400 0.078 0.000 2.159 202 K HA 0.527 4.946 4.320 0.166 0.000 0.266 202 K C -0.733 176.023 176.600 0.260 0.000 0.975 202 K CA -0.154 56.265 56.287 0.220 0.000 0.865 202 K CB 1.774 34.433 32.500 0.265 0.000 1.087 202 K HN 0.537 nan 8.250 nan 0.000 0.446 203 T N 2.955 117.717 114.554 0.346 0.000 2.876 203 T HA 0.506 4.955 4.350 0.166 0.000 0.289 203 T C -1.566 173.281 174.700 0.245 0.000 1.014 203 T CA -0.650 61.634 62.100 0.307 0.000 0.986 203 T CB 0.735 69.821 68.868 0.364 0.000 1.021 203 T HN 0.693 nan 8.240 nan 0.000 0.458 204 E N 1.579 121.911 120.200 0.221 0.000 2.292 204 E HA 0.691 5.140 4.350 0.166 0.000 0.272 204 E C -0.117 176.589 176.600 0.176 0.000 0.881 204 E CA -1.080 55.432 56.400 0.187 0.000 0.754 204 E CB 2.205 31.975 29.700 0.116 0.000 1.201 204 E HN 0.916 nan 8.360 nan 0.000 0.425 205 G N 0.865 109.782 108.800 0.195 0.000 2.393 205 G HA2 0.367 4.426 3.960 0.166 0.000 0.264 205 G HA3 0.367 4.426 3.960 0.166 0.000 0.264 205 G C -1.291 173.681 174.900 0.120 0.000 1.221 205 G CA -0.578 44.543 45.100 0.035 0.000 0.912 205 G HN 0.334 nan 8.290 nan 0.000 0.483 206 T N 0.634 115.188 114.554 0.001 0.000 2.879 206 T HA 0.559 5.008 4.350 0.166 0.000 0.290 206 T C -1.179 173.657 174.700 0.227 0.000 0.993 206 T CA -0.238 61.925 62.100 0.105 0.000 0.975 206 T CB 1.710 70.590 68.868 0.020 0.000 0.981 206 T HN 0.620 nan 8.240 nan 0.000 0.439 207 L N 3.571 125.000 121.223 0.343 0.000 2.282 207 L HA 0.631 5.071 4.340 0.166 0.000 0.288 207 L C -0.288 176.775 176.870 0.322 0.000 1.033 207 L CA 0.191 55.264 54.840 0.389 0.000 0.807 207 L CB 1.294 43.547 42.059 0.323 0.000 1.209 207 L HN 0.593 nan 8.230 nan 0.000 0.423 208 T N 6.736 121.463 114.554 0.288 0.000 2.770 208 T HA 0.604 5.053 4.350 0.166 0.000 0.283 208 T C -0.262 174.607 174.700 0.282 0.000 0.988 208 T CA -0.130 62.099 62.100 0.216 0.000 0.957 208 T CB 0.467 69.409 68.868 0.124 0.000 0.930 208 T HN 0.392 nan 8.240 nan 0.000 0.443 209 I N 2.277 123.023 120.570 0.293 0.000 2.433 209 I HA 0.416 4.686 4.170 0.166 0.000 0.292 209 I C 0.454 176.687 176.117 0.193 0.000 1.001 209 I CA -0.771 60.698 61.300 0.282 0.000 1.119 209 I CB 1.972 40.149 38.000 0.294 0.000 1.289 209 I HN 0.491 nan 8.210 nan 0.000 0.438 210 S N 3.033 118.824 115.700 0.152 0.000 2.693 210 S HA 0.404 4.973 4.470 0.166 0.000 0.276 210 S C 1.235 175.892 174.600 0.094 0.000 1.192 210 S CA -0.296 57.964 58.200 0.099 0.000 0.994 210 S CB 1.724 64.965 63.200 0.069 0.000 1.012 210 S HN 0.783 nan 8.310 nan 0.000 0.550 211 A N 1.536 124.397 122.820 0.068 0.000 2.019 211 A HA -0.122 4.297 4.320 0.166 0.000 0.219 211 A C 1.390 179.006 177.584 0.054 0.000 1.164 211 A CA 1.358 53.431 52.037 0.059 0.000 0.644 211 A CB -0.581 18.445 19.000 0.043 0.000 0.805 211 A HN 0.783 nan 8.150 nan 0.000 0.449 212 N N -1.360 117.370 118.700 0.051 0.000 2.270 212 N HA 0.258 5.097 4.740 0.166 0.000 0.198 212 N C 0.977 176.523 175.510 0.059 0.000 1.117 212 N CA 0.928 54.005 53.050 0.045 0.000 0.845 212 N CB 0.202 38.707 38.487 0.030 0.000 0.980 212 N HN 0.673 nan 8.380 nan 0.000 0.486 213 G N -0.327 108.525 108.800 0.087 0.000 2.176 213 G HA2 -0.257 3.803 3.960 0.166 0.000 0.232 213 G HA3 -0.257 3.803 3.960 0.166 0.000 0.232 213 G C -0.259 174.746 174.900 0.175 0.000 0.986 213 G CA -0.032 45.146 45.100 0.129 0.000 0.643 213 G HN 0.323 nan 8.290 nan 0.000 0.522 214 S N 1.854 117.616 115.700 0.103 0.000 2.510 214 S HA 0.515 5.085 4.470 0.166 0.000 0.279 214 S C 0.222 174.902 174.600 0.134 0.000 1.284 214 S CA 0.160 58.380 58.200 0.033 0.000 1.059 214 S CB 0.122 63.312 63.200 -0.017 0.000 0.901 214 S HN 0.613 nan 8.310 nan 0.000 0.491 215 W N 1.505 122.831 121.300 0.043 0.000 2.781 215 W HA 0.665 5.423 4.660 0.163 0.000 0.345 215 W C -1.314 175.245 176.519 0.066 0.000 1.085 215 W CA -1.022 56.360 57.345 0.062 0.000 1.198 215 W CB 0.610 30.107 29.460 0.062 0.000 1.423 215 W HN 0.304 nan 8.180 nan 0.000 0.532 216 T N 2.515 117.279 114.554 0.351 0.000 2.881 216 T HA 0.311 4.760 4.350 0.166 0.000 0.290 216 T C -1.824 173.146 174.700 0.451 0.000 1.000 216 T CA -0.352 61.901 62.100 0.255 0.000 0.978 216 T CB 1.818 70.737 68.868 0.086 0.000 0.997 216 T HN 0.331 nan 8.240 nan 0.000 0.443 217 Y N 3.604 124.106 120.300 0.338 0.000 2.331 217 Y HA 0.476 5.124 4.550 0.164 0.000 0.338 217 Y C -0.483 175.506 175.900 0.148 0.000 0.976 217 Y CA -1.217 57.025 58.100 0.238 0.000 1.137 217 Y CB 0.749 39.353 38.460 0.239 0.000 1.172 217 Y HN 0.497 nan 8.280 nan 0.000 0.478 218 N N 4.304 122.734 118.700 -0.451 0.000 2.392 218 N HA 0.682 5.522 4.740 0.166 0.000 0.283 218 N C -0.442 174.653 175.510 -0.692 0.000 1.003 218 N CA -0.169 52.640 53.050 -0.402 0.000 0.892 218 N CB 1.941 40.329 38.487 -0.164 0.000 1.193 218 N HN 0.947 nan 8.380 nan 0.000 0.487 219 G N -0.388 108.124 108.800 -0.480 0.000 2.488 219 G HA2 0.400 4.460 3.960 0.166 0.000 0.301 219 G HA3 0.400 4.460 3.960 0.166 0.000 0.301 219 G C -1.877 172.971 174.900 -0.087 0.000 1.339 219 G CA -0.329 44.568 45.100 -0.339 0.000 0.803 219 G HN 0.342 nan 8.290 nan 0.000 0.482 220 V N -0.420 119.470 119.914 -0.041 0.000 2.604 220 V HA 0.770 4.989 4.120 0.166 0.000 0.305 220 V C -0.789 175.318 176.094 0.021 0.000 1.043 220 V CA -0.570 61.655 62.300 -0.125 0.000 0.888 220 V CB 1.795 33.495 31.823 -0.205 0.000 0.995 220 V HN 0.749 nan 8.190 nan 0.000 0.429 221 V N 7.349 127.272 119.914 0.014 0.000 2.588 221 V HA 0.704 4.923 4.120 0.166 0.000 0.304 221 V C -0.228 175.894 176.094 0.047 0.000 1.042 221 V CA -0.721 61.635 62.300 0.094 0.000 0.877 221 V CB 2.016 33.924 31.823 0.141 0.000 0.996 221 V HN 0.947 nan 8.190 nan 0.000 0.425 222 R N 1.687 122.225 120.500 0.063 0.000 2.836 222 R HA 0.589 5.028 4.340 0.166 0.000 0.269 222 R C -0.578 175.760 176.300 0.062 0.000 1.010 222 R CA -0.778 55.352 56.100 0.050 0.000 0.930 222 R CB 1.961 32.285 30.300 0.040 0.000 1.218 222 R HN 0.627 nan 8.270 nan 0.000 0.473 223 S N 0.397 116.143 115.700 0.077 0.000 2.549 223 S HA -0.038 4.532 4.470 0.166 0.000 0.286 223 S C 0.318 174.988 174.600 0.116 0.000 1.314 223 S CA -0.075 58.200 58.200 0.124 0.000 1.062 223 S CB 0.269 63.578 63.200 0.182 0.000 0.865 223 S HN 0.605 nan 8.310 nan 0.000 0.498 224 Y N 3.633 123.943 120.300 0.016 0.000 2.262 224 Y HA 0.170 4.818 4.550 0.163 0.000 0.295 224 Y C 0.569 176.451 175.900 -0.031 0.000 1.121 224 Y CA 0.656 58.752 58.100 -0.007 0.000 1.144 224 Y CB 0.142 38.590 38.460 -0.021 0.000 1.043 224 Y HN 0.539 nan 8.280 nan 0.000 0.528 225 D N 0.888 121.342 120.400 0.090 0.000 2.341 225 D HA 0.010 4.749 4.640 0.166 0.000 0.245 225 D C 0.384 176.526 176.300 -0.263 0.000 1.106 225 D CA 0.136 54.038 54.000 -0.165 0.000 0.905 225 D CB 1.231 41.828 40.800 -0.340 0.000 1.202 225 D HN 0.276 nan 8.370 nan 0.000 0.426 226 D N 0.288 120.540 120.400 -0.247 0.000 2.183 226 D HA -0.046 4.693 4.640 0.166 0.000 0.203 226 D C 0.485 176.661 176.300 -0.207 0.000 0.969 226 D CA 1.225 55.120 54.000 -0.175 0.000 0.842 226 D CB 0.381 41.108 40.800 -0.122 0.000 0.957 226 D HN 0.500 nan 8.370 nan 0.000 0.484 227 K N -1.376 118.803 120.400 -0.369 0.000 2.533 227 K HA 0.442 4.861 4.320 0.166 0.000 0.272 227 K C -1.630 174.656 176.600 -0.522 0.000 0.985 227 K CA -0.893 55.222 56.287 -0.287 0.000 0.876 227 K CB 1.375 33.828 32.500 -0.077 0.000 1.452 227 K HN -0.236 nan 8.250 nan 0.000 0.439 228 Y N 0.286 120.623 120.300 0.062 0.000 2.406 228 Y HA 0.251 4.907 4.550 0.177 0.000 0.340 228 Y C -0.803 175.126 175.900 0.048 0.000 0.975 228 Y CA -0.836 57.292 58.100 0.046 0.000 1.056 228 Y CB 1.934 40.421 38.460 0.045 0.000 1.210 228 Y HN 0.565 nan 8.280 nan 0.000 0.448 229 D N 2.368 122.857 120.400 0.148 0.000 2.389 229 D HA 0.068 4.808 4.640 0.166 0.000 0.247 229 D C -0.988 175.342 176.300 0.050 0.000 1.128 229 D CA 0.207 54.245 54.000 0.064 0.000 0.884 229 D CB 0.722 41.531 40.800 0.014 0.000 1.194 229 D HN 0.377 nan 8.370 nan 0.000 0.441 230 F N 3.476 123.301 119.950 -0.209 0.000 2.332 230 F HA 0.278 4.877 4.527 0.121 0.000 0.368 230 F C -0.327 175.361 175.800 -0.187 0.000 1.110 230 F CA -0.549 57.315 58.000 -0.227 0.000 1.087 230 F CB 0.182 38.867 39.000 -0.526 0.000 1.235 230 F HN 0.322 nan 8.300 nan 0.000 0.470 231 N N 3.240 121.629 118.700 -0.518 0.000 3.020 231 N HA 0.430 5.270 4.740 0.166 0.000 0.248 231 N C -0.157 174.821 175.510 -0.886 0.000 1.480 231 N CA -0.398 52.371 53.050 -0.467 0.000 0.874 231 N CB 0.819 39.185 38.487 -0.201 0.000 1.433 231 N HN 0.317 nan 8.380 nan 0.000 0.530 232 A N -0.080 122.408 122.820 -0.553 0.000 2.024 232 A HA -0.141 4.279 4.320 0.166 0.000 0.220 232 A C 1.846 179.131 177.584 -0.498 0.000 1.164 232 A CA 2.359 54.095 52.037 -0.500 0.000 0.643 232 A CB -1.278 17.596 19.000 -0.210 0.000 0.806 232 A HN 0.906 nan 8.150 nan 0.000 0.451 233 S N -1.041 114.418 115.700 -0.402 0.000 2.496 233 S HA -0.070 4.499 4.470 0.166 0.000 0.224 233 S C 1.633 176.062 174.600 -0.286 0.000 0.996 233 S CA 1.395 59.433 58.200 -0.269 0.000 0.927 233 S CB -0.733 62.364 63.200 -0.172 0.000 0.774 233 S HN 0.750 nan 8.310 nan 0.000 0.524 234 T N -1.644 112.657 114.554 -0.422 0.000 3.022 234 T HA 0.211 4.660 4.350 0.166 0.000 0.250 234 T C 0.381 174.935 174.700 -0.244 0.000 1.060 234 T CA -0.417 61.511 62.100 -0.286 0.000 1.013 234 T CB -0.519 68.217 68.868 -0.220 0.000 0.982 234 T HN 0.399 nan 8.240 nan 0.000 0.508 235 H N 2.315 121.244 119.070 -0.236 0.000 2.897 235 H HA 0.488 5.146 4.556 0.170 0.000 0.347 235 H C 0.434 175.669 175.328 -0.156 0.000 1.068 235 H CA 0.114 56.034 56.048 -0.213 0.000 1.426 235 H CB 0.384 30.005 29.762 -0.235 0.000 1.410 235 H HN 0.187 nan 8.280 nan 0.000 0.597 236 R N 0.597 121.090 120.500 -0.012 0.000 2.795 236 R HA 0.528 4.968 4.340 0.166 0.000 0.275 236 R C 0.353 176.616 176.300 -0.061 0.000 0.981 236 R CA -0.260 55.807 56.100 -0.055 0.000 0.917 236 R CB 2.452 32.695 30.300 -0.095 0.000 1.202 236 R HN 0.975 nan 8.270 nan 0.000 0.469 237 G N 0.684 109.449 108.800 -0.059 0.000 2.757 237 G HA2 -0.234 3.825 3.960 0.166 0.000 0.638 237 G HA3 -0.234 3.825 3.960 0.166 0.000 0.638 237 G C 0.802 175.673 174.900 -0.048 0.000 1.344 237 G CA -0.198 44.867 45.100 -0.057 0.000 0.855 237 G HN 0.666 nan 8.290 nan 0.000 0.537 238 I N -1.678 118.866 120.570 -0.042 0.000 2.361 238 I HA 0.008 4.278 4.170 0.166 0.000 0.251 238 I C 2.546 178.636 176.117 -0.046 0.000 1.133 238 I CA 1.648 62.925 61.300 -0.038 0.000 1.413 238 I CB -0.419 37.565 38.000 -0.027 0.000 1.073 238 I HN 0.476 nan 8.210 nan 0.000 0.424 239 I N 2.004 122.544 120.570 -0.051 0.000 2.286 239 I HA -0.098 4.172 4.170 0.166 0.000 0.245 239 I C 2.805 178.863 176.117 -0.100 0.000 1.104 239 I CA 1.389 62.651 61.300 -0.063 0.000 1.397 239 I CB -0.802 37.170 38.000 -0.047 0.000 1.072 239 I HN 0.354 nan 8.210 nan 0.000 0.417 240 G N 0.520 109.261 108.800 -0.098 0.000 2.440 240 G HA2 -0.253 3.806 3.960 0.166 0.000 0.218 240 G HA3 -0.253 3.806 3.960 0.166 0.000 0.218 240 G C 1.500 176.321 174.900 -0.131 0.000 1.154 240 G CA 0.704 45.717 45.100 -0.144 0.000 0.767 240 G HN 0.404 nan 8.290 nan 0.000 0.552 241 E N 0.096 120.253 120.200 -0.071 0.000 2.110 241 E HA -0.109 4.341 4.350 0.166 0.000 0.193 241 E C 2.692 179.252 176.600 -0.066 0.000 0.988 241 E CA 1.046 57.416 56.400 -0.052 0.000 0.804 241 E CB -0.124 29.551 29.700 -0.042 0.000 0.745 241 E HN 0.431 nan 8.360 nan 0.000 0.458 242 S N 0.505 116.157 115.700 -0.080 0.000 2.368 242 S HA -0.093 4.476 4.470 0.166 0.000 0.224 242 S C 1.990 176.529 174.600 -0.103 0.000 1.029 242 S CA 0.649 58.803 58.200 -0.077 0.000 0.988 242 S CB -0.148 63.010 63.200 -0.070 0.000 0.838 242 S HN 0.173 nan 8.310 nan 0.000 0.462 243 L N 0.872 121.987 121.223 -0.180 0.000 2.042 243 L HA -0.122 4.317 4.340 0.166 0.000 0.210 243 L C 2.791 179.539 176.870 -0.202 0.000 1.076 243 L CA 1.750 56.434 54.840 -0.260 0.000 0.749 243 L CB -1.422 40.305 42.059 -0.553 0.000 0.893 243 L HN 0.369 nan 8.230 nan 0.000 0.432 244 T N -0.670 113.812 114.554 -0.121 0.000 2.684 244 T HA -0.208 4.241 4.350 0.166 0.000 0.267 244 T C 2.043 176.712 174.700 -0.052 0.000 1.036 244 T CA 1.329 63.424 62.100 -0.009 0.000 1.148 244 T CB -0.207 68.678 68.868 0.029 0.000 0.863 244 T HN 0.294 nan 8.240 nan 0.000 0.436 245 R N 0.388 120.857 120.500 -0.052 0.000 2.081 245 R HA 0.035 4.474 4.340 0.166 0.000 0.235 245 R C 2.522 178.796 176.300 -0.042 0.000 1.131 245 R CA 1.119 57.190 56.100 -0.049 0.000 0.960 245 R CB -0.553 29.723 30.300 -0.040 0.000 0.856 245 R HN 0.359 nan 8.270 nan 0.000 0.436 246 L N -0.625 120.593 121.223 -0.010 0.000 2.056 246 L HA -0.053 4.387 4.340 0.166 0.000 0.207 246 L C 2.599 179.530 176.870 0.102 0.000 1.078 246 L CA 1.289 56.182 54.840 0.088 0.000 0.749 246 L CB -0.766 41.361 42.059 0.114 0.000 0.901 246 L HN 0.352 nan 8.230 nan 0.000 0.433 247 G N -0.185 108.601 108.800 -0.023 0.000 2.469 247 G HA2 -0.299 3.760 3.960 0.166 0.000 0.220 247 G HA3 -0.299 3.760 3.960 0.166 0.000 0.220 247 G C 1.699 176.582 174.900 -0.028 0.000 1.136 247 G CA 0.905 45.931 45.100 -0.122 0.000 0.759 247 G HN 0.483 nan 8.290 nan 0.000 0.562 248 A N -0.014 122.772 122.820 -0.058 0.000 2.067 248 A HA 0.276 4.696 4.320 0.166 0.000 0.217 248 A C 2.375 179.891 177.584 -0.112 0.000 1.156 248 A CA 1.241 53.242 52.037 -0.060 0.000 0.683 248 A CB -0.193 18.765 19.000 -0.070 0.000 0.808 248 A HN 0.397 nan 8.150 nan 0.000 0.455 249 M N -1.726 117.730 119.600 -0.240 0.000 2.388 249 M HA 0.182 4.761 4.480 0.166 0.000 0.265 249 M C -0.627 175.246 176.300 -0.713 0.000 1.088 249 M CA 0.693 55.641 55.300 -0.587 0.000 1.134 249 M CB 0.153 32.144 32.600 -1.016 0.000 1.384 249 M HN 0.324 nan 8.290 nan 0.000 0.447 250 F N -0.685 119.308 119.950 0.073 0.000 2.546 250 F HA 0.358 4.983 4.527 0.163 0.000 0.320 250 F C 0.510 176.393 175.800 0.138 0.000 1.076 250 F CA -1.401 56.650 58.000 0.084 0.000 0.928 250 F CB 1.111 40.139 39.000 0.048 0.000 1.189 250 F HN -0.266 nan 8.300 nan 0.000 0.465 251 S N 0.982 116.836 115.700 0.257 0.000 2.558 251 S HA 0.567 5.136 4.470 0.166 0.000 0.288 251 S C 0.427 174.996 174.600 -0.051 0.000 1.318 251 S CA 0.254 58.522 58.200 0.113 0.000 1.056 251 S CB 0.562 63.810 63.200 0.079 0.000 0.853 251 S HN 1.065 nan 8.310 nan 0.000 0.505 252 G N 1.766 110.391 108.800 -0.292 0.000 2.427 252 G HA2 0.501 4.560 3.960 0.166 0.000 0.306 252 G HA3 0.501 4.560 3.960 0.166 0.000 0.306 252 G C -2.146 172.349 174.900 -0.676 0.000 1.280 252 G CA -0.897 43.715 45.100 -0.813 0.000 0.837 252 G HN 0.516 nan 8.290 nan 0.000 0.482 253 K N 0.415 120.432 120.400 -0.638 0.000 2.427 253 K HA 0.412 4.832 4.320 0.166 0.000 0.252 253 K C -0.776 175.917 176.600 0.154 0.000 0.931 253 K CA -0.688 55.516 56.287 -0.139 0.000 0.793 253 K CB 3.001 35.491 32.500 -0.017 0.000 1.211 253 K HN 0.562 nan 8.250 nan 0.000 0.426 254 E N 1.281 121.660 120.200 0.297 0.000 2.404 254 E HA 0.108 4.557 4.350 0.166 0.000 0.261 254 E C -0.778 176.028 176.600 0.344 0.000 1.074 254 E CA 0.293 56.913 56.400 0.367 0.000 0.917 254 E CB 0.401 30.236 29.700 0.225 0.000 0.965 254 E HN 0.431 nan 8.360 nan 0.000 0.433 255 Y N -1.760 118.695 120.300 0.259 0.000 2.764 255 Y HA 0.434 5.072 4.550 0.146 0.000 0.331 255 Y C -1.276 174.742 175.900 0.197 0.000 1.280 255 Y CA -1.245 56.960 58.100 0.175 0.000 1.065 255 Y CB 1.009 39.547 38.460 0.130 0.000 1.319 255 Y HN 0.310 nan 8.280 nan 0.000 0.453 256 Q N 1.064 121.053 119.800 0.315 0.000 2.345 256 Q HA 0.718 5.158 4.340 0.166 0.000 0.268 256 Q C -1.554 174.624 176.000 0.297 0.000 1.054 256 Q CA -0.936 54.987 55.803 0.199 0.000 0.835 256 Q CB 3.225 32.042 28.738 0.132 0.000 1.339 256 Q HN 0.636 nan 8.270 nan 0.000 0.447 257 I N 2.304 123.031 120.570 0.262 0.000 2.406 257 I HA 0.301 4.571 4.170 0.166 0.000 0.290 257 I C -0.606 175.665 176.117 0.258 0.000 0.999 257 I CA -0.538 60.947 61.300 0.308 0.000 1.124 257 I CB 1.223 39.456 38.000 0.390 0.000 1.289 257 I HN 0.344 nan 8.210 nan 0.000 0.441 258 L N 5.957 127.298 121.223 0.196 0.000 2.436 258 L HA 0.303 4.742 4.340 0.166 0.000 0.265 258 L C -0.267 176.724 176.870 0.202 0.000 1.168 258 L CA -0.504 54.428 54.840 0.154 0.000 0.815 258 L CB 0.882 43.000 42.059 0.097 0.000 1.109 258 L HN 0.459 nan 8.230 nan 0.000 0.462 259 L N 4.297 125.636 121.223 0.193 0.000 2.594 259 L HA 0.430 4.869 4.340 0.166 0.000 0.245 259 L C -2.273 174.676 176.870 0.132 0.000 1.460 259 L CA -1.425 53.534 54.840 0.198 0.000 0.865 259 L CB 0.418 42.654 42.059 0.295 0.000 1.131 259 L HN 0.260 nan 8.230 nan 0.000 0.506 260 P HA 0.576 nan 4.420 nan 0.000 0.274 260 P C 0.156 177.495 177.300 0.066 0.000 1.256 260 P CA 0.381 63.521 63.100 0.068 0.000 0.795 260 P CB 1.012 32.746 31.700 0.057 0.000 1.038 261 G N -0.259 108.571 108.800 0.050 0.000 2.603 261 G HA2 0.143 4.202 3.960 0.166 0.000 0.686 261 G HA3 0.143 4.202 3.960 0.166 0.000 0.686 261 G C -1.381 173.541 174.900 0.037 0.000 1.286 261 G CA -0.303 44.825 45.100 0.047 0.000 0.871 261 G HN 0.906 nan 8.290 nan 0.000 0.568 262 E N -1.295 118.921 120.200 0.028 0.000 2.366 262 E HA 0.694 5.144 4.350 0.166 0.000 0.278 262 E C -0.176 176.422 176.600 -0.005 0.000 0.923 262 E CA -1.094 55.304 56.400 -0.004 0.000 0.761 262 E CB 2.247 31.917 29.700 -0.050 0.000 1.231 262 E HN 1.484 nan 8.360 nan 0.000 0.443 263 I N -1.306 119.253 120.570 -0.018 0.000 2.750 263 I HA 0.539 4.809 4.170 0.166 0.000 0.308 263 I C -0.576 175.495 176.117 -0.077 0.000 1.016 263 I CA -1.097 60.210 61.300 0.013 0.000 1.098 263 I CB 2.020 40.058 38.000 0.063 0.000 1.279 263 I HN 0.490 nan 8.210 nan 0.000 0.454 264 H N 5.306 124.403 119.070 0.044 0.000 2.504 264 H HA 0.538 5.194 4.556 0.166 0.000 0.322 264 H C -0.523 174.823 175.328 0.031 0.000 1.055 264 H CA -0.397 55.668 56.048 0.027 0.000 1.231 264 H CB 2.071 31.840 29.762 0.011 0.000 1.417 264 H HN 0.642 nan 8.280 nan 0.000 0.472 265 I N -0.054 120.585 120.570 0.115 0.000 2.648 265 I HA 0.550 4.819 4.170 0.166 0.000 0.304 265 I C -0.483 175.668 176.117 0.058 0.000 1.009 265 I CA -0.952 60.409 61.300 0.102 0.000 1.114 265 I CB 2.130 40.214 38.000 0.141 0.000 1.293 265 I HN 0.271 nan 8.210 nan 0.000 0.449 266 K N 3.844 124.285 120.400 0.069 0.000 2.705 266 K HA 0.369 4.789 4.320 0.166 0.000 0.238 266 K C -1.266 175.378 176.600 0.072 0.000 0.996 266 K CA -0.377 55.938 56.287 0.048 0.000 1.007 266 K CB 1.051 33.562 32.500 0.018 0.000 1.206 266 K HN 0.646 nan 8.250 nan 0.000 0.488 267 E N 1.082 121.367 120.200 0.142 0.000 2.281 267 E HA 0.525 4.974 4.350 0.166 0.000 0.262 267 E C -0.844 175.744 176.600 -0.019 0.000 0.933 267 E CA -0.966 55.499 56.400 0.108 0.000 0.809 267 E CB 2.187 32.015 29.700 0.213 0.000 1.242 267 E HN 0.414 nan 8.360 nan 0.000 0.418 268 S N -1.002 114.512 115.700 -0.310 0.000 2.556 268 S HA 0.850 5.419 4.470 0.166 0.000 0.271 268 S C -0.518 173.369 174.600 -1.188 0.000 1.135 268 S CA -0.432 57.294 58.200 -0.789 0.000 0.858 268 S CB 2.207 65.154 63.200 -0.421 0.000 1.114 268 S HN 0.689 nan 8.310 nan 0.000 0.468 269 G N 1.149 108.777 108.800 -1.953 0.000 2.634 269 G HA2 0.672 4.731 3.960 0.166 0.000 0.309 269 G HA3 0.672 4.731 3.960 0.166 0.000 0.309 269 G C -2.046 172.305 174.900 -0.916 0.000 1.299 269 G CA -0.491 43.910 45.100 -1.165 0.000 0.798 269 G HN 0.606 nan 8.290 nan 0.000 0.490 270 K N -0.404 119.913 120.400 -0.140 0.000 2.482 270 K HA 0.549 4.969 4.320 0.166 0.000 0.257 270 K C -0.424 176.367 176.600 0.317 0.000 0.969 270 K CA -0.834 55.513 56.287 0.100 0.000 0.842 270 K CB 2.717 35.227 32.500 0.018 0.000 1.359 270 K HN 0.654 nan 8.250 nan 0.000 0.441 271 R N 0.000 120.657 120.500 0.261 0.000 2.786 271 R HA 0.000 4.439 4.340 0.166 0.000 0.208 271 R CA 0.000 56.201 56.100 0.168 0.000 0.921 271 R CB 0.000 30.373 30.300 0.121 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535