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_F 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 0.000 176.609 176.600 0.015 0.000 1.382 2 E CA 0.000 56.409 56.400 0.014 0.000 0.976 2 E CB 0.000 29.712 29.700 0.021 0.000 0.812 3 T N 0.532 115.102 114.554 0.027 0.000 2.770 3 T HA 0.671 5.020 4.350 -0.001 0.000 0.281 3 T C 0.342 175.091 174.700 0.081 0.000 0.981 3 T CA -0.737 61.380 62.100 0.029 0.000 0.955 3 T CB 0.476 69.370 68.868 0.044 0.000 1.060 3 T HN 0.319 nan 8.240 nan 0.000 0.531 4 L N 0.623 121.931 121.223 0.141 0.000 2.334 4 L HA 0.463 4.803 4.340 -0.001 0.000 0.275 4 L C 0.353 177.407 176.870 0.306 0.000 1.036 4 L CA -0.842 54.143 54.840 0.241 0.000 0.807 4 L CB 1.887 44.151 42.059 0.341 0.000 1.231 4 L HN 0.768 nan 8.230 nan 0.000 0.438 5 T N 1.872 116.555 114.554 0.216 0.000 2.767 5 T HA 0.410 4.760 4.350 -0.001 0.000 0.288 5 T C -0.169 174.629 174.700 0.163 0.000 0.963 5 T CA -0.443 61.764 62.100 0.179 0.000 1.019 5 T CB 1.287 70.240 68.868 0.142 0.000 0.923 5 T HN 0.169 nan 8.240 nan 0.000 0.468 6 V N 6.013 125.992 119.914 0.109 0.000 2.407 6 V HA 0.258 4.377 4.120 -0.001 0.000 0.278 6 V C 0.817 177.050 176.094 0.233 0.000 1.037 6 V CA -1.050 61.277 62.300 0.046 0.000 0.900 6 V CB 0.401 32.155 31.823 -0.114 0.000 0.983 6 V HN 0.908 nan 8.190 nan 0.000 0.459 7 H N 3.323 122.486 119.070 0.155 0.000 2.671 7 H HA 0.631 5.186 4.556 -0.001 0.000 0.372 7 H C 0.086 175.282 175.328 -0.219 0.000 1.227 7 H CA -0.315 55.751 56.048 0.028 0.000 1.426 7 H CB 1.005 30.743 29.762 -0.040 0.000 1.480 7 H HN 0.665 nan 8.280 nan 0.000 0.611 8 A N 2.189 124.710 122.820 -0.498 0.000 2.340 8 A HA 0.344 4.663 4.320 -0.001 0.000 0.268 8 A C -2.300 174.873 177.584 -0.684 0.000 1.100 8 A CA -1.692 49.584 52.037 -1.268 0.000 0.803 8 A CB -0.364 18.168 19.000 -0.780 0.000 1.043 8 A HN 0.577 nan 8.150 nan 0.000 0.488 9 P HA 0.140 nan 4.420 nan 0.000 0.262 9 P C -0.337 176.882 177.300 -0.136 0.000 1.182 9 P CA 0.516 63.460 63.100 -0.260 0.000 0.761 9 P CB 0.574 32.255 31.700 -0.033 0.000 0.795 10 S N 2.366 118.025 115.700 -0.068 0.000 2.550 10 S HA 0.538 5.008 4.470 -0.001 0.000 0.270 10 S C -2.525 172.046 174.600 -0.049 0.000 1.145 10 S CA -1.628 56.526 58.200 -0.077 0.000 0.852 10 S CB 1.695 64.851 63.200 -0.074 0.000 1.119 10 S HN 0.024 nan 8.310 nan 0.000 0.465 11 P HA -0.111 nan 4.420 nan 0.000 0.218 11 P C 1.504 178.782 177.300 -0.037 0.000 1.148 11 P CA 1.797 64.869 63.100 -0.046 0.000 0.822 11 P CB -0.084 31.582 31.700 -0.056 0.000 0.784 12 S N -2.322 113.352 115.700 -0.045 0.000 2.496 12 S HA -0.037 4.432 4.470 -0.001 0.000 0.224 12 S C 1.621 176.192 174.600 -0.049 0.000 0.996 12 S CA 1.356 59.529 58.200 -0.045 0.000 0.927 12 S CB -1.443 61.726 63.200 -0.051 0.000 0.774 12 S HN 0.265 nan 8.310 nan 0.000 0.524 13 T N -1.686 112.842 114.554 -0.042 0.000 2.969 13 T HA 0.248 4.598 4.350 -0.001 0.000 0.250 13 T C 0.440 175.159 174.700 0.030 0.000 1.021 13 T CA -0.505 61.568 62.100 -0.045 0.000 1.003 13 T CB -0.515 68.296 68.868 -0.094 0.000 1.040 13 T HN 0.142 nan 8.240 nan 0.000 0.492 14 N N 2.348 121.067 118.700 0.031 0.000 2.356 14 N HA 0.185 4.924 4.740 -0.001 0.000 0.252 14 N C -0.021 175.511 175.510 0.036 0.000 1.241 14 N CA 0.073 53.150 53.050 0.046 0.000 0.861 14 N CB 0.314 38.823 38.487 0.037 0.000 1.075 14 N HN 0.432 nan 8.380 nan 0.000 0.461 15 L N 3.589 124.835 121.223 0.038 0.000 2.473 15 L HA 0.106 4.446 4.340 -0.001 0.000 0.268 15 L C -0.840 176.053 176.870 0.038 0.000 1.215 15 L CA -1.295 53.555 54.840 0.017 0.000 0.823 15 L CB 0.103 42.148 42.059 -0.023 0.000 1.099 15 L HN 0.379 nan 8.230 nan 0.000 0.483 16 P HA -0.081 nan 4.420 nan 0.000 0.220 16 P C -0.182 177.166 177.300 0.079 0.000 1.148 16 P CA 0.792 63.916 63.100 0.040 0.000 0.803 16 P CB 0.247 31.960 31.700 0.022 0.000 0.782 17 S N -3.318 112.419 115.700 0.062 0.000 2.607 17 S HA 0.325 4.794 4.470 -0.001 0.000 0.273 17 S C -1.043 173.523 174.600 -0.057 0.000 1.148 17 S CA -1.032 57.222 58.200 0.089 0.000 0.833 17 S CB 0.280 63.509 63.200 0.048 0.000 1.130 17 S HN -0.046 nan 8.310 nan 0.000 0.470 18 Y N 2.030 122.065 120.300 -0.442 0.000 2.944 18 Y HA 0.279 4.829 4.550 -0.001 0.000 0.340 18 Y C 1.629 177.161 175.900 -0.614 0.000 1.275 18 Y CA 2.047 59.737 58.100 -0.683 0.000 1.590 18 Y CB -0.380 37.538 38.460 -0.903 0.000 1.218 18 Y HN 1.683 nan 8.280 nan 0.000 0.576 19 G N 4.847 112.961 108.800 -1.143 0.000 2.203 19 G HA2 -0.438 3.521 3.960 -0.001 0.000 0.263 19 G HA3 -0.438 3.521 3.960 -0.001 0.000 0.263 19 G C 0.530 174.984 174.900 -0.744 0.000 1.012 19 G CA 0.560 44.724 45.100 -1.560 0.000 0.749 19 G HN 1.221 nan 8.290 nan 0.000 0.512 20 N N -1.652 116.797 118.700 -0.417 0.000 2.696 20 N HA -0.090 4.650 4.740 -0.001 0.000 0.249 20 N C 1.913 177.344 175.510 -0.131 0.000 1.090 20 N CA 2.669 55.597 53.050 -0.204 0.000 0.716 20 N CB -1.124 37.269 38.487 -0.156 0.000 1.020 20 N HN 2.180 nan 8.380 nan 0.000 0.548 21 G N -2.054 106.658 108.800 -0.147 0.000 2.238 21 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.270 21 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.270 21 G C 1.135 176.025 174.900 -0.016 0.000 0.977 21 G CA 1.334 46.397 45.100 -0.060 0.000 0.639 21 G HN 1.268 nan 8.290 nan 0.000 0.544 22 A N -0.679 122.129 122.820 -0.019 0.000 2.016 22 A HA 0.581 4.900 4.320 -0.001 0.000 0.217 22 A C 0.879 178.642 177.584 0.298 0.000 1.162 22 A CA 1.633 53.756 52.037 0.144 0.000 0.662 22 A CB -0.203 18.936 19.000 0.231 0.000 0.812 22 A HN 1.574 nan 8.150 nan 0.000 0.450 23 F N -2.834 117.171 119.950 0.091 0.000 2.692 23 F HA 0.738 5.265 4.527 -0.001 0.000 0.320 23 F C -0.367 175.562 175.800 0.215 0.000 1.123 23 F CA -0.635 57.446 58.000 0.135 0.000 0.961 23 F CB 1.084 40.170 39.000 0.143 0.000 1.383 23 F HN -0.009 nan 8.300 nan 0.000 0.483 24 S N 0.659 116.614 115.700 0.425 0.000 2.638 24 S HA 0.680 5.150 4.470 -0.001 0.000 0.274 24 S C -1.867 172.954 174.600 0.368 0.000 1.157 24 S CA -0.864 57.550 58.200 0.356 0.000 0.826 24 S CB 1.769 65.076 63.200 0.179 0.000 1.139 24 S HN 1.062 nan 8.310 nan 0.000 0.474 25 L N 2.218 123.471 121.223 0.050 0.000 2.282 25 L HA 0.732 5.072 4.340 -0.001 0.000 0.287 25 L C -0.231 176.753 176.870 0.191 0.000 1.075 25 L CA 0.662 55.535 54.840 0.056 0.000 0.839 25 L CB 0.122 41.988 42.059 -0.321 0.000 1.219 25 L HN 0.857 nan 8.230 nan 0.000 0.434 26 S N 2.913 118.689 115.700 0.127 0.000 2.627 26 S HA 0.867 5.337 4.470 -0.001 0.000 0.283 26 S C -0.496 173.718 174.600 -0.644 0.000 1.127 26 S CA -0.326 57.880 58.200 0.011 0.000 0.863 26 S CB 1.502 64.738 63.200 0.061 0.000 1.121 26 S HN 0.887 nan 8.310 nan 0.000 0.479 27 A N 3.490 125.820 122.820 -0.817 0.000 2.561 27 A HA 0.412 4.732 4.320 -0.001 0.000 0.234 27 A C -2.187 175.088 177.584 -0.515 0.000 1.055 27 A CA -0.526 50.869 52.037 -1.071 0.000 0.756 27 A CB -0.738 18.034 19.000 -0.379 0.000 0.986 27 A HN 0.601 nan 8.150 nan 0.000 0.505 28 P HA -0.029 nan 4.420 nan 0.000 0.266 28 P C -0.323 176.952 177.300 -0.042 0.000 1.195 28 P CA 0.242 63.242 63.100 -0.166 0.000 0.768 28 P CB 0.211 31.836 31.700 -0.124 0.000 0.838 29 H N 2.648 121.675 119.070 -0.072 0.000 3.107 29 H HA 0.103 4.659 4.556 -0.001 0.000 0.301 29 H C -0.854 174.455 175.328 -0.031 0.000 0.981 29 H CA 0.146 56.171 56.048 -0.038 0.000 1.443 29 H CB -0.293 29.458 29.762 -0.019 0.000 1.479 29 H HN -0.001 nan 8.280 nan 0.000 0.564 30 V N 9.642 129.433 119.914 -0.205 0.000 2.311 30 V HA 0.249 4.368 4.120 -0.001 0.000 0.275 30 V C -2.013 173.827 176.094 -0.423 0.000 1.022 30 V CA -1.779 60.331 62.300 -0.316 0.000 0.830 30 V CB 1.010 32.770 31.823 -0.105 0.000 1.012 30 V HN 0.833 nan 8.190 nan 0.000 0.452 31 P HA 0.237 nan 4.420 nan 0.000 0.267 31 P C 1.003 178.257 177.300 -0.076 0.000 1.205 31 P CA 0.871 63.814 63.100 -0.262 0.000 0.765 31 P CB 0.757 32.341 31.700 -0.193 0.000 0.828 32 G N 2.551 111.359 108.800 0.015 0.000 2.162 32 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 32 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 32 G C 0.949 175.857 174.900 0.013 0.000 0.976 32 G CA 0.348 45.457 45.100 0.015 0.000 0.655 32 G HN 0.723 nan 8.290 nan 0.000 0.533 33 A N -0.553 122.277 122.820 0.017 0.000 2.132 33 A HA 0.624 4.944 4.320 -0.001 0.000 0.213 33 A C 2.308 179.912 177.584 0.033 0.000 1.154 33 A CA 1.852 53.901 52.037 0.019 0.000 0.753 33 A CB -0.237 18.770 19.000 0.011 0.000 0.826 33 A HN 2.629 nan 8.150 nan 0.000 0.469 34 G N -0.636 108.194 108.800 0.051 0.000 2.660 34 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.215 34 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.215 34 G C -2.693 172.238 174.900 0.051 0.000 1.345 34 G CA -0.499 44.628 45.100 0.045 0.000 0.877 34 G HN 0.364 nan 8.290 nan 0.000 0.549 35 P HA 0.418 nan 4.420 nan 0.000 0.265 35 P C 0.132 177.456 177.300 0.039 0.000 1.187 35 P CA -0.450 62.671 63.100 0.035 0.000 0.766 35 P CB 0.494 32.208 31.700 0.024 0.000 0.820 36 L N 4.143 125.393 121.223 0.044 0.000 2.416 36 L HA 0.264 4.604 4.340 -0.001 0.000 0.272 36 L C -0.720 176.173 176.870 0.037 0.000 1.161 36 L CA 0.444 55.311 54.840 0.044 0.000 0.845 36 L CB -0.323 41.766 42.059 0.049 0.000 1.119 36 L HN 0.238 nan 8.230 nan 0.000 0.464 37 L N 4.818 126.062 121.223 0.034 0.000 2.350 37 L HA 0.392 4.731 4.340 -0.001 0.000 0.260 37 L C 0.891 177.773 176.870 0.020 0.000 1.015 37 L CA -0.850 54.003 54.840 0.022 0.000 0.821 37 L CB 1.652 43.717 42.059 0.011 0.000 1.370 37 L HN 0.428 nan 8.230 nan 0.000 0.416 38 V N 1.186 121.095 119.914 -0.008 0.000 2.332 38 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 38 V C 2.220 178.285 176.094 -0.048 0.000 1.055 38 V CA 2.539 64.809 62.300 -0.049 0.000 1.038 38 V CB -0.121 31.645 31.823 -0.094 0.000 0.651 38 V HN 1.027 nan 8.190 nan 0.000 0.450 39 Q N -0.268 119.507 119.800 -0.042 0.000 2.181 39 Q HA -0.154 4.186 4.340 -0.001 0.000 0.205 39 Q C 1.880 177.931 176.000 0.085 0.000 0.980 39 Q CA 2.653 58.445 55.803 -0.017 0.000 0.862 39 Q CB -0.542 28.174 28.738 -0.035 0.000 0.905 39 Q HN 0.552 nan 8.270 nan 0.000 0.429 40 V N -0.885 119.077 119.914 0.079 0.000 2.346 40 V HA -0.162 3.957 4.120 -0.001 0.000 0.244 40 V C 2.227 178.433 176.094 0.186 0.000 1.037 40 V CA 1.386 63.754 62.300 0.114 0.000 1.029 40 V CB -0.409 31.457 31.823 0.072 0.000 0.663 40 V HN 0.250 nan 8.190 nan 0.000 0.454 41 V N -0.766 119.260 119.914 0.188 0.000 2.407 41 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 41 V C 2.219 178.589 176.094 0.459 0.000 1.055 41 V CA 2.324 64.830 62.300 0.345 0.000 1.049 41 V CB -0.853 31.162 31.823 0.321 0.000 0.662 41 V HN 0.646 nan 8.190 nan 0.000 0.455 42 Y N 1.263 121.582 120.300 0.032 0.000 2.165 42 Y HA -0.266 4.284 4.550 -0.001 0.000 0.286 42 Y C 2.728 178.730 175.900 0.171 0.000 1.155 42 Y CA 2.049 60.124 58.100 -0.041 0.000 1.164 42 Y CB -0.145 38.190 38.460 -0.209 0.000 0.978 42 Y HN 0.217 nan 8.280 nan 0.000 0.513 43 S N -0.119 115.767 115.700 0.311 0.000 2.387 43 S HA -0.144 4.326 4.470 -0.001 0.000 0.226 43 S C 1.701 176.421 174.600 0.200 0.000 1.026 43 S CA 0.943 59.272 58.200 0.215 0.000 0.972 43 S CB -0.745 62.577 63.200 0.203 0.000 0.814 43 S HN 0.585 nan 8.310 nan 0.000 0.477 44 F N 1.946 121.963 119.950 0.110 0.000 2.091 44 F HA -0.140 4.387 4.527 -0.001 0.000 0.299 44 F C 1.622 177.404 175.800 -0.030 0.000 1.103 44 F CA 1.289 59.309 58.000 0.034 0.000 1.228 44 F CB -0.609 38.409 39.000 0.030 0.000 0.984 44 F HN 0.157 nan 8.300 nan 0.000 0.477 45 F N 0.082 119.980 119.950 -0.087 0.000 2.333 45 F HA -0.180 4.347 4.527 -0.001 0.000 0.300 45 F C 2.442 178.079 175.800 -0.272 0.000 1.083 45 F CA 1.386 59.223 58.000 -0.272 0.000 1.395 45 F CB -0.497 38.452 39.000 -0.085 0.000 1.056 45 F HN 0.076 nan 8.300 nan 0.000 0.529 46 Q N 0.552 120.312 119.800 -0.067 0.000 2.331 46 Q HA -0.007 4.333 4.340 -0.001 0.000 0.203 46 Q C 1.057 177.007 176.000 -0.084 0.000 0.944 46 Q CA 0.295 56.052 55.803 -0.077 0.000 0.892 46 Q CB -0.009 28.694 28.738 -0.059 0.000 0.983 46 Q HN 0.284 nan 8.270 nan 0.000 0.482 47 S N -0.834 114.785 115.700 -0.135 0.000 2.632 47 S HA 0.336 4.805 4.470 -0.001 0.000 0.271 47 S C -1.907 172.580 174.600 -0.187 0.000 1.260 47 S CA -1.303 56.826 58.200 -0.118 0.000 1.010 47 S CB 1.075 64.232 63.200 -0.073 0.000 0.965 47 S HN -0.040 nan 8.310 nan 0.000 0.534 48 P HA -0.066 nan 4.420 nan 0.000 0.219 48 P C 0.962 178.180 177.300 -0.135 0.000 1.146 48 P CA 1.072 64.116 63.100 -0.093 0.000 0.808 48 P CB -0.217 31.462 31.700 -0.034 0.000 0.779 49 N N -0.100 118.510 118.700 -0.151 0.000 2.272 49 N HA -0.178 4.562 4.740 -0.001 0.000 0.185 49 N C 1.583 176.959 175.510 -0.223 0.000 1.014 49 N CA 1.672 54.667 53.050 -0.091 0.000 0.870 49 N CB -0.428 38.103 38.487 0.075 0.000 0.975 49 N HN 0.286 nan 8.380 nan 0.000 0.433 50 M N -0.267 118.927 119.600 -0.678 0.000 2.229 50 M HA 0.004 4.484 4.480 -0.001 0.000 0.264 50 M C 2.405 178.562 176.300 -0.238 0.000 1.063 50 M CA 1.271 56.054 55.300 -0.861 0.000 1.114 50 M CB -1.005 30.806 32.600 -1.316 0.000 1.387 50 M HN 0.066 nan 8.290 nan 0.000 0.420 51 C N 0.213 119.434 119.300 -0.132 0.000 2.489 51 C HA -0.004 4.456 4.460 -0.001 0.000 0.279 51 C C 2.612 177.564 174.990 -0.064 0.000 1.266 51 C CA 0.836 59.838 59.018 -0.026 0.000 1.707 51 C CB -1.300 26.436 27.740 -0.007 0.000 2.059 51 C HN 0.748 nan 8.230 nan 0.000 0.481 52 L N 1.561 122.755 121.223 -0.048 0.000 2.021 52 L HA -0.219 4.120 4.340 -0.001 0.000 0.215 52 L C 2.583 179.460 176.870 0.012 0.000 1.074 52 L CA 2.766 57.593 54.840 -0.022 0.000 0.760 52 L CB -1.181 40.874 42.059 -0.006 0.000 0.889 52 L HN 0.530 nan 8.230 nan 0.000 0.433 53 Q N -0.686 119.151 119.800 0.061 0.000 2.084 53 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 53 Q C 2.096 178.173 176.000 0.129 0.000 0.978 53 Q CA 2.200 58.081 55.803 0.129 0.000 0.844 53 Q CB -0.441 28.469 28.738 0.286 0.000 0.898 53 Q HN 0.600 nan 8.270 nan 0.000 0.426 54 A N -0.111 122.784 122.820 0.125 0.000 1.930 54 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 54 A C 2.091 179.696 177.584 0.035 0.000 1.175 54 A CA 1.253 53.396 52.037 0.177 0.000 0.627 54 A CB -0.611 18.459 19.000 0.117 0.000 0.815 54 A HN 0.444 nan 8.150 nan 0.000 0.443 55 L N -0.864 120.325 121.223 -0.056 0.000 2.044 55 L HA -0.132 4.207 4.340 -0.001 0.000 0.205 55 L C 2.813 179.669 176.870 -0.024 0.000 1.075 55 L CA 1.698 56.498 54.840 -0.066 0.000 0.747 55 L CB -0.962 41.042 42.059 -0.091 0.000 0.903 55 L HN 0.330 nan 8.230 nan 0.000 0.435 56 T N -0.784 113.763 114.554 -0.011 0.000 2.665 56 T HA -0.293 4.057 4.350 -0.001 0.000 0.268 56 T C 1.873 176.558 174.700 -0.026 0.000 1.035 56 T CA 1.516 63.610 62.100 -0.010 0.000 1.151 56 T CB -0.279 68.589 68.868 0.000 0.000 0.862 56 T HN 0.354 nan 8.240 nan 0.000 0.438 57 Q N 0.204 119.987 119.800 -0.028 0.000 2.135 57 Q HA -0.047 4.292 4.340 -0.001 0.000 0.204 57 Q C 2.410 178.329 176.000 -0.136 0.000 0.981 57 Q CA 1.165 56.880 55.803 -0.148 0.000 0.856 57 Q CB -0.382 28.276 28.738 -0.133 0.000 0.902 57 Q HN 0.488 nan 8.270 nan 0.000 0.425 58 L N 0.291 121.504 121.223 -0.017 0.000 2.056 58 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 58 L C 2.171 179.095 176.870 0.089 0.000 1.078 58 L CA 1.228 56.094 54.840 0.044 0.000 0.749 58 L CB -0.358 41.720 42.059 0.031 0.000 0.901 58 L HN 0.291 nan 8.230 nan 0.000 0.433 59 E N -0.049 120.180 120.200 0.048 0.000 2.077 59 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 59 E C 1.746 178.365 176.600 0.031 0.000 0.989 59 E CA 1.254 57.682 56.400 0.047 0.000 0.800 59 E CB -0.016 29.692 29.700 0.013 0.000 0.746 59 E HN 0.438 nan 8.360 nan 0.000 0.452 60 D N 0.046 120.443 120.400 -0.005 0.000 2.117 60 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 60 D C 1.713 178.003 176.300 -0.015 0.000 0.987 60 D CA 0.975 54.953 54.000 -0.037 0.000 0.829 60 D CB -0.364 40.388 40.800 -0.080 0.000 0.961 60 D HN 0.192 nan 8.370 nan 0.000 0.460 61 Y N 1.053 121.307 120.300 -0.076 0.000 2.181 61 Y HA -0.149 4.400 4.550 -0.001 0.000 0.288 61 Y C 2.279 178.262 175.900 0.138 0.000 1.146 61 Y CA 1.238 59.369 58.100 0.052 0.000 1.164 61 Y CB -0.130 38.339 38.460 0.015 0.000 0.982 61 Y HN -0.070 nan 8.280 nan 0.000 0.515 62 I N -0.374 120.334 120.570 0.231 0.000 2.286 62 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 62 I C 2.442 178.594 176.117 0.058 0.000 1.104 62 I CA 1.229 62.643 61.300 0.189 0.000 1.397 62 I CB -0.401 37.724 38.000 0.207 0.000 1.072 62 I HN 0.098 nan 8.210 nan 0.000 0.417 63 K N 1.401 121.806 120.400 0.007 0.000 2.000 63 K HA -0.303 4.017 4.320 -0.001 0.000 0.218 63 K C 2.243 178.779 176.600 -0.107 0.000 1.053 63 K CA 2.084 58.344 56.287 -0.046 0.000 0.946 63 K CB -0.139 32.328 32.500 -0.055 0.000 0.723 63 K HN 0.062 nan 8.250 nan 0.000 0.446 64 K N -0.775 119.508 120.400 -0.195 0.000 2.063 64 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 64 K C 1.477 177.798 176.600 -0.465 0.000 1.048 64 K CA 2.071 58.127 56.287 -0.386 0.000 0.928 64 K CB -0.004 32.155 32.500 -0.569 0.000 0.713 64 K HN 0.378 nan 8.250 nan 0.000 0.442 65 H N -2.090 116.834 119.070 -0.244 0.000 2.874 65 H HA 0.284 4.839 4.556 -0.001 0.000 0.264 65 H C -0.175 175.119 175.328 -0.056 0.000 1.007 65 H CA 0.231 56.156 56.048 -0.205 0.000 1.207 65 H CB 1.609 31.121 29.762 -0.416 0.000 1.487 65 H HN 0.398 nan 8.280 nan 0.000 0.505 66 G N 0.422 109.271 108.800 0.081 0.000 3.055 66 G HA2 0.009 3.968 3.960 -0.001 0.000 0.686 66 G HA3 0.009 3.968 3.960 -0.001 0.000 0.686 66 G C 0.640 175.633 174.900 0.156 0.000 1.087 66 G CA -0.279 44.877 45.100 0.093 0.000 0.779 66 G HN 0.387 nan 8.290 nan 0.000 0.599 67 A N 1.404 124.310 122.820 0.144 0.000 2.014 67 A HA 0.275 4.594 4.320 -0.001 0.000 0.218 67 A C 2.588 180.323 177.584 0.251 0.000 1.163 67 A CA 2.604 54.776 52.037 0.224 0.000 0.652 67 A CB -0.363 18.708 19.000 0.118 0.000 0.808 67 A HN 2.252 nan 8.150 nan 0.000 0.449 68 S N -0.132 115.670 115.700 0.169 0.000 2.501 68 S HA -0.011 4.459 4.470 -0.001 0.000 0.220 68 S C 0.786 175.473 174.600 0.144 0.000 0.997 68 S CA 0.196 58.490 58.200 0.157 0.000 0.919 68 S CB -0.693 62.573 63.200 0.109 0.000 0.778 68 S HN 0.514 nan 8.310 nan 0.000 0.523 69 N N 3.964 122.751 118.700 0.144 0.000 2.301 69 N HA 0.068 4.808 4.740 -0.001 0.000 0.267 69 N C -1.856 173.739 175.510 0.141 0.000 1.304 69 N CA -1.247 51.885 53.050 0.136 0.000 0.851 69 N CB 0.584 39.164 38.487 0.155 0.000 1.070 69 N HN 0.000 nan 8.380 nan 0.000 0.483 70 P HA -0.175 nan 4.420 nan 0.000 0.217 70 P C 1.413 178.778 177.300 0.109 0.000 1.148 70 P CA 0.658 63.823 63.100 0.108 0.000 0.828 70 P CB 0.142 31.887 31.700 0.075 0.000 0.783 71 L N -0.957 120.327 121.223 0.101 0.000 2.141 71 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 71 L C 1.935 178.853 176.870 0.080 0.000 1.094 71 L CA 2.131 57.020 54.840 0.081 0.000 0.763 71 L CB -1.593 40.515 42.059 0.083 0.000 0.908 71 L HN -0.046 nan 8.230 nan 0.000 0.437 72 T N -0.291 114.371 114.554 0.180 0.000 2.701 72 T HA -0.150 4.200 4.350 -0.001 0.000 0.263 72 T C 1.965 176.705 174.700 0.067 0.000 1.040 72 T CA 1.752 63.983 62.100 0.218 0.000 1.147 72 T CB -0.369 68.702 68.868 0.339 0.000 0.865 72 T HN 0.294 nan 8.240 nan 0.000 0.426 73 L N 0.783 122.053 121.223 0.079 0.000 2.079 73 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 73 L C 2.876 179.717 176.870 -0.047 0.000 1.081 73 L CA 1.461 56.298 54.840 -0.005 0.000 0.752 73 L CB -0.650 41.461 42.059 0.086 0.000 0.896 73 L HN 0.307 nan 8.230 nan 0.000 0.433 74 Q N -0.228 119.609 119.800 0.062 0.000 2.119 74 Q HA -0.155 4.184 4.340 -0.001 0.000 0.201 74 Q C 2.337 178.306 176.000 -0.050 0.000 0.972 74 Q CA 1.329 57.179 55.803 0.078 0.000 0.847 74 Q CB -0.031 28.768 28.738 0.103 0.000 0.903 74 Q HN 0.531 nan 8.270 nan 0.000 0.433 75 I N 0.001 120.495 120.570 -0.127 0.000 2.353 75 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 75 I C 1.955 177.962 176.117 -0.184 0.000 1.119 75 I CA 0.867 62.028 61.300 -0.231 0.000 1.417 75 I CB -0.025 37.722 38.000 -0.422 0.000 1.078 75 I HN 0.218 nan 8.210 nan 0.000 0.421 76 I N -0.352 120.129 120.570 -0.148 0.000 2.133 76 I HA -0.321 3.849 4.170 -0.001 0.000 0.238 76 I C 2.777 178.868 176.117 -0.043 0.000 1.074 76 I CA 1.417 62.640 61.300 -0.129 0.000 1.342 76 I CB -0.343 37.514 38.000 -0.239 0.000 1.053 76 I HN 0.155 nan 8.210 nan 0.000 0.404 77 S N 0.017 115.678 115.700 -0.064 0.000 2.365 77 S HA -0.240 4.230 4.470 -0.001 0.000 0.225 77 S C 2.070 176.682 174.600 0.019 0.000 1.039 77 S CA 2.494 60.688 58.200 -0.010 0.000 1.033 77 S CB -0.407 62.569 63.200 -0.373 0.000 0.887 77 S HN 0.453 nan 8.310 nan 0.000 0.447 78 T N 2.086 116.640 114.554 -0.001 0.000 2.701 78 T HA -0.039 4.311 4.350 -0.001 0.000 0.263 78 T C 1.765 176.577 174.700 0.186 0.000 1.040 78 T CA 1.587 63.733 62.100 0.078 0.000 1.147 78 T CB -0.706 68.186 68.868 0.040 0.000 0.865 78 T HN 0.416 nan 8.240 nan 0.000 0.426 79 N N 1.150 119.875 118.700 0.041 0.000 2.069 79 N HA 0.024 4.764 4.740 -0.001 0.000 0.191 79 N C 1.836 177.544 175.510 0.330 0.000 1.031 79 N CA 0.930 54.023 53.050 0.072 0.000 0.852 79 N CB -0.540 37.789 38.487 -0.263 0.000 1.018 79 N HN 0.359 nan 8.380 nan 0.000 0.423 80 I N 0.238 120.929 120.570 0.201 0.000 2.264 80 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 80 I C 2.310 178.585 176.117 0.263 0.000 1.111 80 I CA 1.274 62.710 61.300 0.226 0.000 1.382 80 I CB -0.824 37.313 38.000 0.228 0.000 1.060 80 I HN 0.202 nan 8.210 nan 0.000 0.418 81 G N 0.146 109.067 108.800 0.201 0.000 2.469 81 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 81 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 81 G C 1.551 176.370 174.900 -0.136 0.000 1.150 81 G CA 0.807 45.904 45.100 -0.004 0.000 0.763 81 G HN 0.344 nan 8.290 nan 0.000 0.561 82 Y N -0.652 119.644 120.300 -0.007 0.000 2.224 82 Y HA -0.027 4.523 4.550 -0.001 0.000 0.289 82 Y C 2.525 178.328 175.900 -0.160 0.000 1.146 82 Y CA 1.105 59.128 58.100 -0.129 0.000 1.182 82 Y CB -0.198 38.265 38.460 0.006 0.000 0.983 82 Y HN 0.213 nan 8.280 nan 0.000 0.524 83 F N -1.551 118.451 119.950 0.086 0.000 2.128 83 F HA -0.237 4.290 4.527 -0.001 0.000 0.295 83 F C 2.487 178.228 175.800 -0.097 0.000 1.100 83 F CA 0.981 59.020 58.000 0.065 0.000 1.260 83 F CB -0.741 38.314 39.000 0.092 0.000 1.009 83 F HN 0.040 nan 8.300 nan 0.000 0.476 84 C N -0.160 119.105 119.300 -0.057 0.000 2.398 84 C HA -0.246 4.213 4.460 -0.001 0.000 0.276 84 C C 2.564 177.350 174.990 -0.340 0.000 1.222 84 C CA 1.616 60.483 59.018 -0.251 0.000 1.746 84 C CB -1.514 25.925 27.740 -0.502 0.000 2.039 84 C HN 0.544 nan 8.230 nan 0.000 0.470 85 N N 0.841 119.215 118.700 -0.543 0.000 2.084 85 N HA -0.092 4.648 4.740 -0.001 0.000 0.190 85 N C 1.750 177.152 175.510 -0.181 0.000 1.030 85 N CA 1.788 54.651 53.050 -0.310 0.000 0.849 85 N CB -0.287 37.989 38.487 -0.351 0.000 1.012 85 N HN 0.427 nan 8.380 nan 0.000 0.423 86 A N -0.069 122.615 122.820 -0.228 0.000 1.908 86 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 86 A C 2.038 179.585 177.584 -0.061 0.000 1.181 86 A CA 2.156 54.099 52.037 -0.156 0.000 0.627 86 A CB -1.045 17.871 19.000 -0.140 0.000 0.818 86 A HN 0.525 nan 8.150 nan 0.000 0.445 87 D N -1.357 119.018 120.400 -0.042 0.000 2.117 87 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 87 D C 2.182 178.496 176.300 0.024 0.000 0.982 87 D CA 1.249 55.253 54.000 0.006 0.000 0.828 87 D CB -0.089 40.725 40.800 0.023 0.000 0.967 87 D HN 0.410 nan 8.370 nan 0.000 0.464 88 R N 0.236 120.751 120.500 0.026 0.000 2.096 88 R HA -0.218 4.121 4.340 -0.001 0.000 0.240 88 R C 1.862 178.189 176.300 0.045 0.000 1.139 88 R CA 1.902 58.030 56.100 0.047 0.000 0.952 88 R CB -0.309 30.041 30.300 0.083 0.000 0.854 88 R HN 0.168 nan 8.270 nan 0.000 0.436 89 N N 0.003 118.736 118.700 0.055 0.000 2.149 89 N HA -0.134 4.606 4.740 -0.001 0.000 0.188 89 N C 1.736 177.338 175.510 0.153 0.000 1.019 89 N CA 1.302 54.433 53.050 0.135 0.000 0.857 89 N CB -0.059 38.488 38.487 0.099 0.000 0.997 89 N HN 0.197 nan 8.380 nan 0.000 0.426 90 L N -0.524 120.749 121.223 0.084 0.000 2.056 90 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 90 L C 2.005 178.910 176.870 0.059 0.000 1.078 90 L CA 0.647 55.535 54.840 0.079 0.000 0.749 90 L CB -0.355 41.737 42.059 0.054 0.000 0.901 90 L HN 0.075 nan 8.230 nan 0.000 0.433 91 V N 0.116 120.051 119.914 0.036 0.000 2.261 91 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 91 V C 2.378 178.454 176.094 -0.031 0.000 1.047 91 V CA 1.728 64.037 62.300 0.015 0.000 1.015 91 V CB -0.423 31.409 31.823 0.016 0.000 0.642 91 V HN 0.342 nan 8.190 nan 0.000 0.446 92 L N -0.687 120.483 121.223 -0.087 0.000 2.083 92 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 92 L C 1.088 177.689 176.870 -0.448 0.000 1.083 92 L CA 1.273 55.943 54.840 -0.283 0.000 0.752 92 L CB -0.502 41.331 42.059 -0.376 0.000 0.899 92 L HN 0.478 nan 8.230 nan 0.000 0.433 93 H N -0.675 118.413 119.070 0.029 0.000 2.340 93 H HA 0.300 4.856 4.556 -0.001 0.000 0.233 93 H C -2.284 173.068 175.328 0.040 0.000 1.435 93 H CA -2.183 53.886 56.048 0.035 0.000 1.389 93 H CB 0.100 29.885 29.762 0.039 0.000 1.491 93 H HN 0.037 nan 8.280 nan 0.000 0.518 94 P HA 0.054 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 1.071 64.222 63.100 0.085 0.000 0.765 94 P CB 0.807 32.542 31.700 0.059 0.000 0.823 95 G N 2.285 111.140 108.800 0.092 0.000 2.213 95 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.226 95 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.226 95 G C 0.223 175.182 174.900 0.098 0.000 0.992 95 G CA 0.102 45.255 45.100 0.089 0.000 0.632 95 G HN 0.693 nan 8.290 nan 0.000 0.511 96 I N 1.054 121.689 120.570 0.109 0.000 2.823 96 I HA 0.706 4.876 4.170 -0.001 0.000 0.290 96 I C 0.940 177.116 176.117 0.099 0.000 1.091 96 I CA -0.159 61.208 61.300 0.112 0.000 1.365 96 I CB 1.117 39.181 38.000 0.107 0.000 1.427 96 I HN 0.391 nan 8.210 nan 0.000 0.583 97 S N 3.291 119.059 115.700 0.113 0.000 2.589 97 S HA 0.175 4.644 4.470 -0.001 0.000 0.265 97 S C 0.989 175.596 174.600 0.012 0.000 1.342 97 S CA -0.587 57.634 58.200 0.035 0.000 1.005 97 S CB 1.515 64.696 63.200 -0.032 0.000 0.909 97 S HN 0.573 nan 8.310 nan 0.000 0.555 98 V N 1.052 120.943 119.914 -0.038 0.000 2.453 98 V HA -0.115 4.004 4.120 -0.001 0.000 0.247 98 V C 1.969 178.041 176.094 -0.038 0.000 1.048 98 V CA 1.843 64.133 62.300 -0.016 0.000 1.049 98 V CB -1.509 30.310 31.823 -0.008 0.000 0.672 98 V HN 0.930 nan 8.190 nan 0.000 0.457 99 Y N 1.587 121.767 120.300 -0.199 0.000 2.128 99 Y HA -0.272 4.277 4.550 -0.001 0.000 0.284 99 Y C 2.460 178.304 175.900 -0.094 0.000 1.154 99 Y CA 2.197 60.153 58.100 -0.239 0.000 1.149 99 Y CB -0.174 38.151 38.460 -0.224 0.000 0.976 99 Y HN 0.316 nan 8.280 nan 0.000 0.505 100 D N -0.121 120.404 120.400 0.208 0.000 2.097 100 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 100 D C 2.260 178.584 176.300 0.040 0.000 0.984 100 D CA 1.408 55.572 54.000 0.274 0.000 0.826 100 D CB -0.617 40.412 40.800 0.381 0.000 0.973 100 D HN 0.468 nan 8.370 nan 0.000 0.460 101 A N 0.055 122.878 122.820 0.005 0.000 2.019 101 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 101 A C 2.061 179.556 177.584 -0.149 0.000 1.164 101 A CA 1.016 53.032 52.037 -0.036 0.000 0.644 101 A CB -0.787 18.217 19.000 0.007 0.000 0.805 101 A HN 0.332 nan 8.150 nan 0.000 0.449 102 Y N -1.237 118.807 120.300 -0.427 0.000 2.365 102 Y HA -0.063 4.487 4.550 -0.001 0.000 0.293 102 Y C 2.378 177.796 175.900 -0.803 0.000 1.119 102 Y CA 1.843 59.562 58.100 -0.636 0.000 1.203 102 Y CB 0.120 38.090 38.460 -0.816 0.000 1.026 102 Y HN 0.463 nan 8.280 nan 0.000 0.549 103 H N -2.458 116.194 119.070 -0.696 0.000 2.615 103 H HA 0.153 4.708 4.556 -0.001 0.000 0.275 103 H C 0.189 175.016 175.328 -0.835 0.000 0.981 103 H CA 0.665 56.115 56.048 -0.997 0.000 1.252 103 H CB 0.204 28.915 29.762 -1.752 0.000 1.447 103 H HN 0.260 nan 8.280 nan 0.000 0.498 104 F N 0.882 120.810 119.950 -0.037 0.000 2.791 104 F HA 0.473 4.999 4.527 -0.000 0.000 0.308 104 F C 1.042 176.802 175.800 -0.067 0.000 1.138 104 F CA -0.906 57.075 58.000 -0.032 0.000 1.294 104 F CB -0.201 38.803 39.000 0.007 0.000 0.975 104 F HN -0.076 nan 8.300 nan 0.000 0.512 105 A N 0.422 123.236 122.820 -0.010 0.000 2.520 105 A HA 0.110 4.430 4.320 -0.001 0.000 0.235 105 A C 1.674 179.254 177.584 -0.007 0.000 1.065 105 A CA -0.097 51.923 52.037 -0.029 0.000 0.764 105 A CB 0.435 19.378 19.000 -0.094 0.000 1.002 105 A HN 0.357 nan 8.150 nan 0.000 0.502 106 K N 1.138 121.541 120.400 0.005 0.000 2.155 106 K HA 0.109 4.429 4.320 -0.001 0.000 0.203 106 K C 0.851 177.446 176.600 -0.008 0.000 1.052 106 K CA 1.302 57.594 56.287 0.008 0.000 0.948 106 K CB -0.093 32.421 32.500 0.023 0.000 0.728 106 K HN 0.824 nan 8.250 nan 0.000 0.448 107 A N 0.456 123.267 122.820 -0.015 0.000 2.320 107 A HA 0.619 4.939 4.320 -0.001 0.000 0.287 107 A C -0.411 177.129 177.584 -0.072 0.000 1.181 107 A CA -0.346 51.672 52.037 -0.032 0.000 0.831 107 A CB 0.558 19.550 19.000 -0.015 0.000 1.102 107 A HN 0.310 nan 8.150 nan 0.000 0.513 108 A N 4.929 127.700 122.820 -0.081 0.000 2.409 108 A HA 0.556 4.875 4.320 -0.001 0.000 0.267 108 A C -1.090 176.373 177.584 -0.200 0.000 1.127 108 A CA -1.305 50.655 52.037 -0.128 0.000 0.795 108 A CB -0.015 18.933 19.000 -0.087 0.000 1.061 108 A HN 0.648 nan 8.150 nan 0.000 0.502 109 P HA -0.191 nan 4.420 nan 0.000 0.219 109 P C 1.397 178.344 177.300 -0.587 0.000 1.146 109 P CA 1.919 64.619 63.100 -0.666 0.000 0.808 109 P CB -0.005 30.879 31.700 -1.360 0.000 0.779 110 S N -1.223 114.257 115.700 -0.366 0.000 2.489 110 S HA -0.060 4.410 4.470 -0.001 0.000 0.228 110 S C 1.714 176.273 174.600 -0.067 0.000 0.995 110 S CA 0.507 58.630 58.200 -0.128 0.000 0.934 110 S CB -0.715 62.475 63.200 -0.017 0.000 0.771 110 S HN 0.055 nan 8.310 nan 0.000 0.522 111 Q N 0.206 119.956 119.800 -0.083 0.000 2.320 111 Q HA 0.275 4.614 4.340 -0.001 0.000 0.201 111 Q C -0.552 175.421 176.000 -0.046 0.000 0.910 111 Q CA -0.184 55.585 55.803 -0.057 0.000 0.946 111 Q CB -0.489 28.212 28.738 -0.063 0.000 1.062 111 Q HN 0.777 nan 8.270 nan 0.000 0.503 112 Y N 1.839 122.051 120.300 -0.146 0.000 2.632 112 Y HA -0.003 4.546 4.550 -0.001 0.000 0.329 112 Y C -0.378 175.466 175.900 -0.093 0.000 1.174 112 Y CA 0.019 58.045 58.100 -0.123 0.000 1.469 112 Y CB 0.447 38.825 38.460 -0.137 0.000 1.242 112 Y HN -0.089 nan 8.280 nan 0.000 0.540 113 D N 5.358 125.299 120.400 -0.765 0.000 2.454 113 D HA 0.073 4.712 4.640 -0.001 0.000 0.247 113 D C 0.194 176.086 176.300 -0.680 0.000 1.129 113 D CA -0.426 53.270 54.000 -0.505 0.000 0.877 113 D CB 0.345 40.954 40.800 -0.318 0.000 1.082 113 D HN 0.610 nan 8.370 nan 0.000 0.537 114 Y N 4.262 124.276 120.300 -0.476 0.000 2.097 114 Y HA -0.221 4.328 4.550 -0.001 0.000 0.282 114 Y C 1.930 177.736 175.900 -0.156 0.000 1.152 114 Y CA 1.516 59.490 58.100 -0.210 0.000 1.136 114 Y CB 0.209 38.621 38.460 -0.079 0.000 0.975 114 Y HN 0.354 nan 8.280 nan 0.000 0.498 115 R N 0.010 120.493 120.500 -0.029 0.000 2.117 115 R HA -0.165 4.174 4.340 -0.001 0.000 0.243 115 R C 2.413 178.609 176.300 -0.173 0.000 1.143 115 R CA 1.722 57.793 56.100 -0.048 0.000 0.968 115 R CB -1.364 28.927 30.300 -0.015 0.000 0.863 115 R HN 0.567 nan 8.270 nan 0.000 0.444 116 S N -1.541 114.028 115.700 -0.218 0.000 2.502 116 S HA 0.139 4.609 4.470 -0.001 0.000 0.215 116 S C 1.766 176.219 174.600 -0.246 0.000 1.009 116 S CA -0.092 57.987 58.200 -0.201 0.000 0.908 116 S CB 0.304 63.406 63.200 -0.162 0.000 0.801 116 S HN 0.146 nan 8.310 nan 0.000 0.505 117 M N 2.434 121.818 119.600 -0.360 0.000 2.367 117 M HA 0.233 4.713 4.480 -0.001 0.000 0.256 117 M C 0.266 176.429 176.300 -0.227 0.000 1.091 117 M CA -0.216 54.892 55.300 -0.319 0.000 1.049 117 M CB 0.137 32.442 32.600 -0.491 0.000 1.406 117 M HN 0.401 nan 8.290 nan 0.000 0.498 118 N N 1.910 120.385 118.700 -0.375 0.000 2.454 118 N HA 0.084 4.823 4.740 -0.001 0.000 0.260 118 N C -0.884 174.518 175.510 -0.179 0.000 1.218 118 N CA 0.571 53.391 53.050 -0.382 0.000 0.904 118 N CB 0.983 38.754 38.487 -1.194 0.000 1.065 118 N HN 0.235 nan 8.380 nan 0.000 0.462 119 M N 1.580 121.174 119.600 -0.011 0.000 2.573 119 M HA 0.199 4.679 4.480 -0.001 0.000 0.309 119 M C 1.053 177.305 176.300 -0.080 0.000 1.202 119 M CA -0.870 54.418 55.300 -0.021 0.000 0.975 119 M CB 1.495 34.116 32.600 0.034 0.000 1.600 119 M HN 0.440 nan 8.290 nan 0.000 0.479 120 K N 0.225 120.576 120.400 -0.082 0.000 2.284 120 K HA 0.143 4.463 4.320 -0.001 0.000 0.198 120 K C 0.096 176.678 176.600 -0.030 0.000 1.048 120 K CA 0.729 56.953 56.287 -0.105 0.000 0.987 120 K CB 0.219 32.675 32.500 -0.073 0.000 0.800 120 K HN 0.611 nan 8.250 nan 0.000 0.486 121 Q N 0.992 120.800 119.800 0.013 0.000 2.296 121 Q HA 0.327 4.667 4.340 -0.001 0.000 0.257 121 Q C -0.205 175.842 176.000 0.078 0.000 0.942 121 Q CA -0.085 55.748 55.803 0.048 0.000 0.939 121 Q CB 1.315 30.076 28.738 0.038 0.000 1.198 121 Q HN 0.085 nan 8.270 nan 0.000 0.429 122 M N 0.445 120.103 119.600 0.096 0.000 2.471 122 M HA 0.163 4.642 4.480 -0.001 0.000 0.309 122 M C 1.218 177.558 176.300 0.067 0.000 1.186 122 M CA -0.271 55.077 55.300 0.080 0.000 1.008 122 M CB 1.423 34.050 32.600 0.046 0.000 1.551 122 M HN 0.650 nan 8.290 nan 0.000 0.477 123 S N -0.593 115.137 115.700 0.049 0.000 2.458 123 S HA 0.197 4.666 4.470 -0.001 0.000 0.223 123 S C 1.381 176.029 174.600 0.079 0.000 1.019 123 S CA 0.493 58.729 58.200 0.060 0.000 0.937 123 S CB -0.028 63.202 63.200 0.049 0.000 0.788 123 S HN 1.163 nan 8.310 nan 0.000 0.511 124 G N 1.340 110.188 108.800 0.081 0.000 2.176 124 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.253 124 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.253 124 G C 0.147 175.120 174.900 0.122 0.000 0.979 124 G CA 0.236 45.424 45.100 0.146 0.000 0.641 124 G HN 0.593 nan 8.290 nan 0.000 0.530 125 N N -0.160 118.586 118.700 0.077 0.000 2.418 125 N HA 0.414 5.154 4.740 -0.001 0.000 0.283 125 N C 2.235 177.780 175.510 0.059 0.000 1.267 125 N CA 0.410 53.499 53.050 0.065 0.000 0.975 125 N CB 1.193 39.708 38.487 0.047 0.000 1.167 125 N HN 0.599 nan 8.380 nan 0.000 0.581 126 V N -1.423 118.515 119.914 0.040 0.000 2.867 126 V HA -0.132 3.988 4.120 -0.001 0.000 0.260 126 V C 1.783 177.930 176.094 0.089 0.000 1.099 126 V CA 2.203 64.525 62.300 0.037 0.000 1.122 126 V CB -1.658 30.151 31.823 -0.024 0.000 0.708 126 V HN 0.778 nan 8.190 nan 0.000 0.490 127 T N -3.418 111.200 114.554 0.107 0.000 3.113 127 T HA -0.045 4.304 4.350 -0.001 0.000 0.256 127 T C 1.612 176.421 174.700 0.181 0.000 1.131 127 T CA 1.183 63.440 62.100 0.260 0.000 1.074 127 T CB -0.549 68.399 68.868 0.134 0.000 0.944 127 T HN 0.534 nan 8.240 nan 0.000 0.516 128 T N 2.839 117.404 114.554 0.020 0.000 2.777 128 T HA 0.010 4.359 4.350 -0.001 0.000 0.266 128 T C -0.630 173.929 174.700 -0.234 0.000 1.040 128 T CA 1.002 63.004 62.100 -0.164 0.000 1.141 128 T CB -1.275 67.388 68.868 -0.343 0.000 0.868 128 T HN 0.381 nan 8.240 nan 0.000 0.444 129 P HA 0.033 nan 4.420 nan 0.000 0.218 129 P C 1.331 178.581 177.300 -0.083 0.000 1.148 129 P CA 0.908 63.979 63.100 -0.049 0.000 0.822 129 P CB -0.169 31.547 31.700 0.028 0.000 0.784 130 I N -1.666 118.833 120.570 -0.119 0.000 2.406 130 I HA -0.135 4.035 4.170 -0.001 0.000 0.249 130 I C 2.094 178.123 176.117 -0.147 0.000 1.122 130 I CA 0.904 62.081 61.300 -0.206 0.000 1.431 130 I CB -0.555 37.128 38.000 -0.529 0.000 1.087 130 I HN -0.190 nan 8.210 nan 0.000 0.424 131 V N 1.455 121.310 119.914 -0.098 0.000 2.332 131 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 131 V C 2.803 178.677 176.094 -0.367 0.000 1.055 131 V CA 2.057 64.237 62.300 -0.200 0.000 1.038 131 V CB -1.139 30.605 31.823 -0.132 0.000 0.651 131 V HN 0.486 nan 8.190 nan 0.000 0.450 132 A N -0.104 122.559 122.820 -0.261 0.000 1.940 132 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 132 A C 2.173 179.519 177.584 -0.398 0.000 1.176 132 A CA 2.110 53.977 52.037 -0.284 0.000 0.631 132 A CB -0.564 18.294 19.000 -0.236 0.000 0.814 132 A HN 0.479 nan 8.150 nan 0.000 0.446 133 L N -0.347 120.755 121.223 -0.201 0.000 2.083 133 L HA -0.026 4.314 4.340 -0.001 0.000 0.209 133 L C 2.597 179.334 176.870 -0.221 0.000 1.083 133 L CA 2.059 56.854 54.840 -0.075 0.000 0.752 133 L CB -0.688 41.339 42.059 -0.053 0.000 0.899 133 L HN 0.323 nan 8.230 nan 0.000 0.433 134 A N -1.315 121.300 122.820 -0.342 0.000 1.933 134 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 134 A C 2.094 179.447 177.584 -0.385 0.000 1.175 134 A CA 1.882 53.628 52.037 -0.485 0.000 0.628 134 A CB -1.062 17.885 19.000 -0.088 0.000 0.814 134 A HN 0.727 nan 8.150 nan 0.000 0.444 135 H N -3.504 115.462 119.070 -0.175 0.000 2.428 135 H HA -0.089 4.466 4.556 -0.001 0.000 0.296 135 H C 1.919 177.063 175.328 -0.307 0.000 1.062 135 H CA 1.369 57.258 56.048 -0.265 0.000 1.350 135 H CB -0.116 29.325 29.762 -0.534 0.000 1.403 135 H HN 0.693 nan 8.280 nan 0.000 0.533 136 Y N 1.406 121.660 120.300 -0.076 0.000 2.200 136 Y HA -0.196 4.353 4.550 -0.001 0.000 0.290 136 Y C 1.980 177.815 175.900 -0.108 0.000 1.137 136 Y CA 1.219 59.395 58.100 0.125 0.000 1.163 136 Y CB -0.304 38.342 38.460 0.310 0.000 0.988 136 Y HN 0.065 nan 8.280 nan 0.000 0.518 137 L N -1.581 119.386 121.223 -0.427 0.000 2.056 137 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 137 L C 1.419 177.870 176.870 -0.698 0.000 1.078 137 L CA 1.040 55.379 54.840 -0.836 0.000 0.749 137 L CB -0.395 40.649 42.059 -1.692 0.000 0.901 137 L HN 0.402 nan 8.230 nan 0.000 0.433 138 W N -1.826 119.294 121.300 -0.301 0.000 2.534 138 W HA 0.354 5.014 4.660 -0.001 0.000 0.339 138 W C 1.734 178.153 176.519 -0.166 0.000 0.961 138 W CA 0.269 57.385 57.345 -0.381 0.000 1.545 138 W CB -0.632 28.305 29.460 -0.872 0.000 1.104 138 W HN 0.013 nan 8.180 nan 0.000 0.538 139 G N 0.996 109.832 108.800 0.060 0.000 2.623 139 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.214 139 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.214 139 G C 0.807 175.743 174.900 0.060 0.000 1.138 139 G CA 0.347 45.529 45.100 0.135 0.000 0.794 139 G HN 0.119 nan 8.290 nan 0.000 0.535 140 N N -0.663 118.056 118.700 0.031 0.000 2.741 140 N HA -0.201 4.539 4.740 -0.001 0.000 0.250 140 N C 1.457 176.992 175.510 0.043 0.000 1.115 140 N CA 1.644 54.716 53.050 0.036 0.000 0.724 140 N CB -1.394 37.129 38.487 0.060 0.000 1.090 140 N HN 1.045 nan 8.380 nan 0.000 0.558 141 G N -1.737 107.098 108.800 0.058 0.000 2.176 141 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.253 141 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.253 141 G C 0.315 175.280 174.900 0.108 0.000 0.979 141 G CA 0.845 46.020 45.100 0.125 0.000 0.641 141 G HN 1.217 nan 8.290 nan 0.000 0.530 142 A N 0.111 122.942 122.820 0.019 0.000 2.540 142 A HA 0.512 4.832 4.320 -0.001 0.000 0.239 142 A C 0.567 178.150 177.584 -0.002 0.000 1.061 142 A CA 0.812 52.840 52.037 -0.014 0.000 0.758 142 A CB 0.197 19.158 19.000 -0.064 0.000 0.991 142 A HN 0.628 nan 8.150 nan 0.000 0.502 143 E N 0.905 121.132 120.200 0.045 0.000 2.392 143 E HA 0.203 4.553 4.350 -0.001 0.000 0.264 143 E C 0.107 176.724 176.600 0.027 0.000 1.024 143 E CA -0.003 56.456 56.400 0.099 0.000 0.903 143 E CB 0.433 30.175 29.700 0.069 0.000 0.963 143 E HN 0.577 nan 8.360 nan 0.000 0.432 144 R N 1.198 121.763 120.500 0.108 0.000 2.939 144 R HA 0.537 4.876 4.340 -0.001 0.000 0.254 144 R C -0.680 175.695 176.300 0.125 0.000 1.123 144 R CA -0.823 55.303 56.100 0.043 0.000 1.020 144 R CB 1.591 31.902 30.300 0.018 0.000 1.206 144 R HN 0.654 nan 8.270 nan 0.000 0.491 145 S N -1.327 114.439 115.700 0.110 0.000 2.588 145 S HA 0.640 5.109 4.470 -0.001 0.000 0.275 145 S C -1.143 173.551 174.600 0.156 0.000 1.130 145 S CA -0.775 57.509 58.200 0.140 0.000 0.855 145 S CB 2.033 65.291 63.200 0.097 0.000 1.116 145 S HN 0.326 nan 8.310 nan 0.000 0.472 146 V N 1.927 121.952 119.914 0.186 0.000 2.841 146 V HA 0.533 4.653 4.120 -0.001 0.000 0.310 146 V C -0.939 175.246 176.094 0.151 0.000 1.090 146 V CA -0.888 61.520 62.300 0.180 0.000 0.930 146 V CB 1.916 33.899 31.823 0.266 0.000 1.014 146 V HN 1.073 nan 8.190 nan 0.000 0.425 147 N N 4.630 123.403 118.700 0.121 0.000 2.497 147 N HA 0.122 4.861 4.740 -0.001 0.000 0.271 147 N C 1.165 176.739 175.510 0.107 0.000 1.142 147 N CA 0.151 53.263 53.050 0.102 0.000 0.965 147 N CB 1.369 39.905 38.487 0.082 0.000 1.077 147 N HN 0.883 nan 8.380 nan 0.000 0.462 148 I N 3.434 124.062 120.570 0.097 0.000 2.381 148 I HA -0.319 3.851 4.170 -0.001 0.000 0.255 148 I C 1.719 177.886 176.117 0.084 0.000 1.140 148 I CA 1.375 62.726 61.300 0.086 0.000 1.404 148 I CB 0.043 38.086 38.000 0.072 0.000 1.075 148 I HN 0.676 nan 8.210 nan 0.000 0.433 149 A N -0.076 122.793 122.820 0.082 0.000 2.239 149 A HA -0.073 4.247 4.320 -0.001 0.000 0.209 149 A C 1.450 179.088 177.584 0.091 0.000 1.171 149 A CA 0.948 53.035 52.037 0.083 0.000 0.768 149 A CB -0.419 18.627 19.000 0.077 0.000 0.790 149 A HN 0.496 nan 8.150 nan 0.000 0.478 150 N N -0.335 118.425 118.700 0.100 0.000 2.203 150 N HA 0.141 4.881 4.740 -0.001 0.000 0.207 150 N C 0.969 176.556 175.510 0.127 0.000 1.130 150 N CA 0.416 53.531 53.050 0.109 0.000 0.861 150 N CB 0.381 38.933 38.487 0.109 0.000 1.005 150 N HN 0.776 nan 8.380 nan 0.000 0.507 151 I N -3.951 116.694 120.570 0.125 0.000 3.976 151 I HA 0.415 4.585 4.170 -0.001 0.000 0.337 151 I C 0.822 177.017 176.117 0.130 0.000 1.359 151 I CA -0.154 61.223 61.300 0.129 0.000 1.098 151 I CB 0.058 38.116 38.000 0.097 0.000 1.027 151 I HN -0.068 nan 8.210 nan 0.000 0.394 152 G N 2.625 111.510 108.800 0.142 0.000 2.221 152 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.265 152 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.265 152 G C 0.071 175.129 174.900 0.264 0.000 1.041 152 G CA 0.060 45.266 45.100 0.177 0.000 0.807 152 G HN 0.450 nan 8.290 nan 0.000 0.502 153 L N -0.222 121.136 121.223 0.225 0.000 2.559 153 L HA 0.162 4.501 4.340 -0.001 0.000 0.274 153 L C 0.823 177.805 176.870 0.186 0.000 1.205 153 L CA 0.802 55.803 54.840 0.267 0.000 0.907 153 L CB 0.373 42.507 42.059 0.125 0.000 1.153 153 L HN 0.197 nan 8.230 nan 0.000 0.490 154 K N 5.244 125.715 120.400 0.118 0.000 2.394 154 K HA 0.509 4.829 4.320 -0.001 0.000 0.260 154 K C -0.983 175.589 176.600 -0.046 0.000 0.967 154 K CA -0.700 55.521 56.287 -0.109 0.000 0.855 154 K CB 2.001 34.245 32.500 -0.427 0.000 1.101 154 K HN 0.332 nan 8.250 nan 0.000 0.433 155 I N 2.429 123.015 120.570 0.027 0.000 2.336 155 I HA 0.176 4.345 4.170 -0.001 0.000 0.292 155 I C -0.003 176.151 176.117 0.061 0.000 0.991 155 I CA -0.546 60.797 61.300 0.072 0.000 1.227 155 I CB 1.383 39.433 38.000 0.083 0.000 1.366 155 I HN 0.475 nan 8.210 nan 0.000 0.466 156 S N 8.612 124.347 115.700 0.058 0.000 2.420 156 S HA 0.318 4.787 4.470 -0.001 0.000 0.313 156 S C -1.664 172.919 174.600 -0.029 0.000 1.079 156 S CA -1.054 57.177 58.200 0.052 0.000 1.104 156 S CB 1.327 64.554 63.200 0.045 0.000 0.969 156 S HN 0.430 nan 8.310 nan 0.000 0.471 157 P HA -0.090 nan 4.420 nan 0.000 0.218 157 P C 1.347 178.447 177.300 -0.333 0.000 1.148 157 P CA 1.023 63.969 63.100 -0.257 0.000 0.822 157 P CB 0.019 31.596 31.700 -0.205 0.000 0.784 158 M N -0.949 118.521 119.600 -0.217 0.000 2.539 158 M HA -0.108 4.372 4.480 -0.001 0.000 0.261 158 M C 1.332 177.538 176.300 -0.155 0.000 1.069 158 M CA 1.497 56.673 55.300 -0.208 0.000 1.081 158 M CB -0.974 31.582 32.600 -0.074 0.000 1.412 158 M HN 0.060 nan 8.290 nan 0.000 0.482 159 K N -0.133 120.188 120.400 -0.132 0.000 2.374 159 K HA 0.285 4.604 4.320 -0.001 0.000 0.196 159 K C 0.284 176.799 176.600 -0.141 0.000 1.023 159 K CA 0.117 56.350 56.287 -0.089 0.000 1.103 159 K CB 0.653 33.147 32.500 -0.010 0.000 0.848 159 K HN 0.278 nan 8.250 nan 0.000 0.528 160 I N 2.382 122.785 120.570 -0.278 0.000 2.297 160 I HA 0.023 4.193 4.170 -0.001 0.000 0.291 160 I C 0.816 176.765 176.117 -0.280 0.000 1.033 160 I CA -0.528 60.548 61.300 -0.374 0.000 1.253 160 I CB 1.016 38.594 38.000 -0.704 0.000 1.396 160 I HN 0.031 nan 8.210 nan 0.000 0.476 161 N N 4.240 122.832 118.700 -0.180 0.000 2.036 161 N HA -0.298 4.442 4.740 -0.001 0.000 0.199 161 N C 1.622 177.029 175.510 -0.172 0.000 1.036 161 N CA 1.681 54.645 53.050 -0.145 0.000 0.870 161 N CB -0.193 38.239 38.487 -0.091 0.000 1.055 161 N HN 0.648 nan 8.380 nan 0.000 0.436 162 Q N 0.272 119.969 119.800 -0.172 0.000 2.152 162 Q HA -0.109 4.230 4.340 -0.001 0.000 0.206 162 Q C 2.049 177.915 176.000 -0.224 0.000 0.985 162 Q CA 1.274 56.976 55.803 -0.167 0.000 0.863 162 Q CB -0.045 28.613 28.738 -0.134 0.000 0.904 162 Q HN 0.443 nan 8.270 nan 0.000 0.422 163 I N 0.039 120.426 120.570 -0.305 0.000 2.333 163 I HA -0.198 3.971 4.170 -0.001 0.000 0.246 163 I C 2.519 178.401 176.117 -0.392 0.000 1.106 163 I CA 0.848 61.918 61.300 -0.383 0.000 1.411 163 I CB -0.321 37.359 38.000 -0.533 0.000 1.082 163 I HN 0.170 nan 8.210 nan 0.000 0.420 164 K N 1.236 121.429 120.400 -0.346 0.000 2.044 164 K HA -0.260 4.059 4.320 -0.001 0.000 0.210 164 K C 1.666 178.115 176.600 -0.252 0.000 1.049 164 K CA 2.170 58.278 56.287 -0.299 0.000 0.927 164 K CB -0.051 32.318 32.500 -0.218 0.000 0.713 164 K HN 0.196 nan 8.250 nan 0.000 0.443 165 D N 0.602 120.873 120.400 -0.215 0.000 2.084 165 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 165 D C 1.961 178.132 176.300 -0.215 0.000 0.990 165 D CA 1.382 55.272 54.000 -0.183 0.000 0.826 165 D CB -0.238 40.469 40.800 -0.155 0.000 0.971 165 D HN 0.285 nan 8.370 nan 0.000 0.453 166 I N 0.731 121.148 120.570 -0.256 0.000 2.163 166 I HA -0.259 3.911 4.170 -0.001 0.000 0.243 166 I C 2.413 178.354 176.117 -0.294 0.000 1.085 166 I CA 0.849 61.959 61.300 -0.317 0.000 1.347 166 I CB -0.230 37.560 38.000 -0.351 0.000 1.044 166 I HN -0.016 nan 8.210 nan 0.000 0.408 167 I N 0.423 120.811 120.570 -0.304 0.000 2.179 167 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 167 I C 2.453 178.461 176.117 -0.181 0.000 1.088 167 I CA 1.292 62.420 61.300 -0.286 0.000 1.357 167 I CB -0.433 37.270 38.000 -0.496 0.000 1.051 167 I HN 0.159 nan 8.210 nan 0.000 0.409 168 K N 0.755 121.052 120.400 -0.173 0.000 2.211 168 K HA -0.088 4.232 4.320 -0.001 0.000 0.203 168 K C 2.240 178.780 176.600 -0.100 0.000 1.050 168 K CA 1.603 57.821 56.287 -0.115 0.000 0.945 168 K CB -0.477 31.958 32.500 -0.109 0.000 0.732 168 K HN 0.445 nan 8.250 nan 0.000 0.451 169 S N -0.176 115.446 115.700 -0.130 0.000 2.442 169 S HA -0.054 4.415 4.470 -0.001 0.000 0.236 169 S C 1.516 176.061 174.600 -0.092 0.000 1.007 169 S CA 1.204 59.333 58.200 -0.119 0.000 0.965 169 S CB -0.307 62.795 63.200 -0.163 0.000 0.773 169 S HN 0.428 nan 8.310 nan 0.000 0.504 170 G N 0.480 109.229 108.800 -0.085 0.000 2.131 170 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.223 170 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.223 170 G C 0.161 175.046 174.900 -0.025 0.000 0.990 170 G CA 0.093 45.169 45.100 -0.039 0.000 0.671 170 G HN 1.508 nan 8.290 nan 0.000 0.521 171 V N -2.242 117.627 119.914 -0.075 0.000 3.264 171 V HA 0.847 4.966 4.120 -0.001 0.000 0.304 171 V C 0.663 176.829 176.094 0.119 0.000 1.086 171 V CA -0.684 61.596 62.300 -0.033 0.000 1.090 171 V CB 1.865 33.521 31.823 -0.278 0.000 1.112 171 V HN 0.730 nan 8.190 nan 0.000 0.472 172 V N 1.801 121.891 119.914 0.294 0.000 2.777 172 V HA 0.904 5.024 4.120 -0.001 0.000 0.306 172 V C 0.439 176.722 176.094 0.315 0.000 1.112 172 V CA 0.629 63.105 62.300 0.294 0.000 0.917 172 V CB 0.917 32.832 31.823 0.152 0.000 1.018 172 V HN 1.801 nan 8.190 nan 0.000 0.426 173 G N 3.927 112.835 108.800 0.179 0.000 2.265 173 G HA2 0.154 4.113 3.960 -0.001 0.000 0.246 173 G HA3 0.154 4.113 3.960 -0.001 0.000 0.246 173 G C -0.565 174.025 174.900 -0.517 0.000 1.299 173 G CA -0.137 44.843 45.100 -0.200 0.000 1.117 173 G HN 0.758 nan 8.290 nan 0.000 0.485 174 T N 0.836 114.890 114.554 -0.833 0.000 2.771 174 T HA 0.684 5.034 4.350 -0.001 0.000 0.281 174 T C -1.115 173.062 174.700 -0.871 0.000 0.982 174 T CA -0.007 61.734 62.100 -0.598 0.000 0.978 174 T CB 0.996 69.694 68.868 -0.284 0.000 0.930 174 T HN 0.552 nan 8.240 nan 0.000 0.447 175 F N 3.242 123.224 119.950 0.052 0.000 2.539 175 F HA 0.466 4.992 4.527 -0.001 0.000 0.318 175 F C -2.489 173.349 175.800 0.063 0.000 1.135 175 F CA -2.834 55.192 58.000 0.044 0.000 0.915 175 F CB 1.674 40.690 39.000 0.027 0.000 1.176 175 F HN 0.300 nan 8.300 nan 0.000 0.440 176 P HA 0.285 nan 4.420 nan 0.000 0.275 176 P C -0.891 176.506 177.300 0.163 0.000 1.227 176 P CA -0.293 62.900 63.100 0.155 0.000 0.781 176 P CB 1.377 33.141 31.700 0.106 0.000 0.906 177 V N 2.223 122.244 119.914 0.177 0.000 2.531 177 V HA 0.513 4.632 4.120 -0.001 0.000 0.301 177 V C -0.114 176.059 176.094 0.133 0.000 1.034 177 V CA -0.225 62.161 62.300 0.144 0.000 0.865 177 V CB 1.784 33.715 31.823 0.179 0.000 0.995 177 V HN 0.564 nan 8.190 nan 0.000 0.424 178 S N 3.020 118.772 115.700 0.086 0.000 2.775 178 S HA 0.707 5.176 4.470 -0.001 0.000 0.277 178 S C -0.684 173.958 174.600 0.070 0.000 1.156 178 S CA -0.246 58.009 58.200 0.092 0.000 1.081 178 S CB 1.196 64.447 63.200 0.085 0.000 1.054 178 S HN 0.994 nan 8.310 nan 0.000 0.482 179 T N 2.932 117.538 114.554 0.088 0.000 2.821 179 T HA 0.614 4.963 4.350 -0.001 0.000 0.306 179 T C -1.876 172.914 174.700 0.150 0.000 1.313 179 T CA -0.751 61.394 62.100 0.074 0.000 1.012 179 T CB 1.324 70.194 68.868 0.004 0.000 1.298 179 T HN 0.725 nan 8.240 nan 0.000 0.502 180 K N 1.872 122.322 120.400 0.083 0.000 2.208 180 K HA 0.843 5.163 4.320 -0.001 0.000 0.247 180 K C -1.094 175.612 176.600 0.176 0.000 0.953 180 K CA -0.853 55.447 56.287 0.022 0.000 0.837 180 K CB 1.581 33.820 32.500 -0.435 0.000 1.131 180 K HN 0.603 nan 8.250 nan 0.000 0.431 181 F N -2.306 117.575 119.950 -0.115 0.000 2.668 181 F HA 0.424 4.951 4.527 -0.001 0.000 0.309 181 F C -1.092 174.700 175.800 -0.014 0.000 1.117 181 F CA -1.168 56.793 58.000 -0.065 0.000 0.951 181 F CB 1.713 40.692 39.000 -0.035 0.000 1.323 181 F HN 0.361 nan 8.300 nan 0.000 0.451 182 T N 1.536 116.138 114.554 0.079 0.000 2.889 182 T HA 0.227 4.577 4.350 -0.001 0.000 0.291 182 T C -1.251 173.542 174.700 0.155 0.000 0.995 182 T CA -0.133 61.985 62.100 0.030 0.000 1.092 182 T CB 0.211 69.096 68.868 0.028 0.000 0.954 182 T HN 0.711 nan 8.240 nan 0.000 0.506 183 H N 1.351 120.402 119.070 -0.032 0.000 3.013 183 H HA 0.493 5.049 4.556 -0.001 0.000 0.326 183 H C -1.079 174.255 175.328 0.009 0.000 0.973 183 H CA -0.717 55.360 56.048 0.048 0.000 1.369 183 H CB 0.971 30.744 29.762 0.018 0.000 1.598 183 H HN 0.730 nan 8.280 nan 0.000 0.518 184 A N 4.572 127.207 122.820 -0.308 0.000 2.807 184 A HA 0.130 4.449 4.320 -0.001 0.000 0.307 184 A C 1.655 179.013 177.584 -0.376 0.000 1.532 184 A CA 0.116 52.000 52.037 -0.256 0.000 1.215 184 A CB -0.542 18.367 19.000 -0.152 0.000 1.127 184 A HN 0.887 nan 8.150 nan 0.000 0.543 185 T N 0.367 114.716 114.554 -0.341 0.000 2.685 185 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 185 T C 1.876 176.220 174.700 -0.594 0.000 1.034 185 T CA 1.877 63.705 62.100 -0.454 0.000 1.149 185 T CB -0.701 67.984 68.868 -0.304 0.000 0.860 185 T HN 0.754 nan 8.240 nan 0.000 0.449 186 G N 1.172 109.764 108.800 -0.346 0.000 2.501 186 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.220 186 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.220 186 G C 1.201 175.975 174.900 -0.209 0.000 1.114 186 G CA 0.821 45.767 45.100 -0.257 0.000 0.757 186 G HN 0.474 nan 8.290 nan 0.000 0.559 187 D N -0.935 119.353 120.400 -0.187 0.000 2.264 187 D HA -0.036 4.603 4.640 -0.001 0.000 0.208 187 D C 1.632 177.958 176.300 0.044 0.000 0.966 187 D CA 0.991 54.967 54.000 -0.039 0.000 0.864 187 D CB 0.009 40.833 40.800 0.041 0.000 0.933 187 D HN 0.734 nan 8.370 nan 0.000 0.499 188 Y N -3.370 116.907 120.300 -0.038 0.000 2.563 188 Y HA 0.361 4.910 4.550 -0.001 0.000 0.273 188 Y C -0.180 175.723 175.900 0.006 0.000 1.034 188 Y CA -0.806 57.290 58.100 -0.007 0.000 1.217 188 Y CB 0.153 38.618 38.460 0.009 0.000 1.380 188 Y HN -0.288 nan 8.280 nan 0.000 0.568 189 N N 1.424 119.839 118.700 -0.475 0.000 2.576 189 N HA 0.167 4.907 4.740 -0.001 0.000 0.269 189 N C -0.058 175.330 175.510 -0.204 0.000 1.058 189 N CA -0.170 52.696 53.050 -0.306 0.000 0.860 189 N CB 2.272 40.468 38.487 -0.484 0.000 1.249 189 N HN 0.200 nan 8.380 nan 0.000 0.525 190 V N 5.096 124.957 119.914 -0.089 0.000 2.871 190 V HA -0.026 4.093 4.120 -0.001 0.000 0.256 190 V C 1.731 177.808 176.094 -0.028 0.000 1.082 190 V CA 0.899 63.161 62.300 -0.063 0.000 1.105 190 V CB -0.315 31.487 31.823 -0.034 0.000 0.713 190 V HN 0.559 nan 8.190 nan 0.000 0.473 191 I N 0.573 121.145 120.570 0.003 0.000 2.094 191 I HA -0.152 4.018 4.170 -0.001 0.000 0.234 191 I C 2.579 178.781 176.117 0.141 0.000 1.063 191 I CA 2.333 63.684 61.300 0.086 0.000 1.328 191 I CB -1.949 36.113 38.000 0.104 0.000 1.058 191 I HN 0.270 nan 8.210 nan 0.000 0.400 192 T N 1.066 115.645 114.554 0.041 0.000 2.759 192 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 192 T C 1.875 176.387 174.700 -0.313 0.000 1.042 192 T CA 1.474 63.476 62.100 -0.163 0.000 1.140 192 T CB -0.808 67.961 68.868 -0.164 0.000 0.864 192 T HN 0.574 nan 8.240 nan 0.000 0.455 193 G N 0.845 109.521 108.800 -0.207 0.000 2.448 193 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.219 193 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.219 193 G C 1.747 176.579 174.900 -0.113 0.000 1.127 193 G CA 0.805 45.786 45.100 -0.199 0.000 0.766 193 G HN 0.592 nan 8.290 nan 0.000 0.552 194 A N 0.373 123.180 122.820 -0.023 0.000 1.930 194 A HA 0.090 4.409 4.320 -0.001 0.000 0.217 194 A C 2.138 179.808 177.584 0.143 0.000 1.175 194 A CA 1.698 53.759 52.037 0.041 0.000 0.627 194 A CB -0.441 18.604 19.000 0.075 0.000 0.815 194 A HN 0.767 nan 8.150 nan 0.000 0.443 195 Y N -3.739 116.621 120.300 0.100 0.000 2.535 195 Y HA 0.492 5.042 4.550 -0.001 0.000 0.266 195 Y C 1.572 177.582 175.900 0.184 0.000 1.088 195 Y CA -0.020 58.240 58.100 0.267 0.000 1.285 195 Y CB 0.038 38.717 38.460 0.365 0.000 1.166 195 Y HN 0.031 nan 8.280 nan 0.000 0.525 196 L N 0.158 121.086 121.223 -0.490 0.000 2.388 196 L HA 0.367 4.706 4.340 -0.001 0.000 0.209 196 L C 1.948 178.630 176.870 -0.313 0.000 1.061 196 L CA 0.725 55.306 54.840 -0.432 0.000 0.834 196 L CB -0.409 41.271 42.059 -0.633 0.000 1.029 196 L HN 0.586 nan 8.230 nan 0.000 0.473 197 G N 1.122 109.760 108.800 -0.270 0.000 2.634 197 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.318 197 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.318 197 G C 0.144 174.913 174.900 -0.219 0.000 1.207 197 G CA 0.177 45.153 45.100 -0.207 0.000 0.987 197 G HN 0.362 nan 8.290 nan 0.000 0.547 198 N N 2.166 120.763 118.700 -0.171 0.000 2.414 198 N HA 0.523 5.262 4.740 -0.001 0.000 0.256 198 N C 0.486 175.903 175.510 -0.156 0.000 1.029 198 N CA 0.458 53.428 53.050 -0.133 0.000 0.948 198 N CB 0.945 39.386 38.487 -0.077 0.000 1.102 198 N HN 0.827 nan 8.380 nan 0.000 0.496 199 I N -1.718 118.750 120.570 -0.169 0.000 2.982 199 I HA 0.612 4.782 4.170 -0.001 0.000 0.312 199 I C -0.340 175.776 176.117 -0.001 0.000 1.041 199 I CA -0.705 60.461 61.300 -0.224 0.000 1.053 199 I CB 2.060 39.790 38.000 -0.450 0.000 1.248 199 I HN 0.053 nan 8.210 nan 0.000 0.471 200 T N 4.528 119.182 114.554 0.166 0.000 2.823 200 T HA 0.669 5.019 4.350 -0.001 0.000 0.279 200 T C -0.324 174.357 174.700 -0.031 0.000 0.998 200 T CA -0.482 61.637 62.100 0.031 0.000 0.994 200 T CB 1.535 70.466 68.868 0.105 0.000 0.960 200 T HN 0.393 nan 8.240 nan 0.000 0.448 201 L N 2.260 123.256 121.223 -0.378 0.000 2.362 201 L HA 0.660 5.000 4.340 -0.001 0.000 0.271 201 L C -0.289 176.430 176.870 -0.251 0.000 1.002 201 L CA -1.252 53.343 54.840 -0.409 0.000 0.818 201 L CB 2.231 43.795 42.059 -0.826 0.000 1.298 201 L HN 0.418 nan 8.230 nan 0.000 0.420 202 K N 1.018 121.452 120.400 0.055 0.000 2.159 202 K HA 0.545 4.865 4.320 -0.001 0.000 0.266 202 K C -0.775 175.973 176.600 0.245 0.000 0.975 202 K CA -0.142 56.261 56.287 0.194 0.000 0.865 202 K CB 1.814 34.467 32.500 0.256 0.000 1.087 202 K HN 0.517 nan 8.250 nan 0.000 0.446 203 T N 3.082 117.837 114.554 0.334 0.000 2.876 203 T HA 0.480 4.829 4.350 -0.001 0.000 0.289 203 T C -1.573 173.270 174.700 0.239 0.000 1.014 203 T CA -0.659 61.623 62.100 0.302 0.000 0.986 203 T CB 0.699 69.785 68.868 0.365 0.000 1.021 203 T HN 0.695 nan 8.240 nan 0.000 0.458 204 E N 1.883 122.214 120.200 0.219 0.000 2.272 204 E HA 0.689 5.039 4.350 -0.001 0.000 0.269 204 E C -0.007 176.707 176.600 0.191 0.000 0.877 204 E CA -1.090 55.424 56.400 0.189 0.000 0.755 204 E CB 2.193 31.964 29.700 0.120 0.000 1.192 204 E HN 0.866 nan 8.360 nan 0.000 0.422 205 G N 1.090 110.022 108.800 0.221 0.000 2.512 205 G HA2 0.341 4.301 3.960 -0.001 0.000 0.186 205 G HA3 0.341 4.301 3.960 -0.001 0.000 0.186 205 G C -1.206 173.779 174.900 0.141 0.000 1.189 205 G CA -0.492 44.654 45.100 0.076 0.000 0.994 205 G HN 0.344 nan 8.290 nan 0.000 0.506 206 T N 0.700 115.280 114.554 0.044 0.000 2.879 206 T HA 0.563 4.912 4.350 -0.001 0.000 0.290 206 T C -1.313 173.530 174.700 0.239 0.000 0.993 206 T CA -0.209 61.962 62.100 0.119 0.000 0.975 206 T CB 1.757 70.640 68.868 0.025 0.000 0.981 206 T HN 0.650 nan 8.240 nan 0.000 0.439 207 L N 3.563 124.987 121.223 0.335 0.000 2.296 207 L HA 0.667 5.006 4.340 -0.001 0.000 0.286 207 L C -0.379 176.676 176.870 0.309 0.000 1.023 207 L CA 0.162 55.229 54.840 0.379 0.000 0.812 207 L CB 1.383 43.630 42.059 0.314 0.000 1.223 207 L HN 0.591 nan 8.230 nan 0.000 0.421 208 T N 6.743 121.464 114.554 0.277 0.000 2.770 208 T HA 0.598 4.947 4.350 -0.001 0.000 0.283 208 T C -0.212 174.651 174.700 0.271 0.000 0.988 208 T CA -0.138 62.085 62.100 0.205 0.000 0.957 208 T CB 0.488 69.426 68.868 0.118 0.000 0.930 208 T HN 0.403 nan 8.240 nan 0.000 0.443 209 I N 2.259 122.997 120.570 0.279 0.000 2.433 209 I HA 0.416 4.585 4.170 -0.001 0.000 0.292 209 I C 0.461 176.692 176.117 0.190 0.000 1.001 209 I CA -0.788 60.678 61.300 0.277 0.000 1.119 209 I CB 1.971 40.144 38.000 0.287 0.000 1.289 209 I HN 0.503 nan 8.210 nan 0.000 0.438 210 S N 3.020 118.812 115.700 0.153 0.000 2.707 210 S HA 0.398 4.868 4.470 -0.001 0.000 0.276 210 S C 1.220 175.877 174.600 0.095 0.000 1.179 210 S CA -0.311 57.950 58.200 0.101 0.000 0.992 210 S CB 1.715 64.958 63.200 0.071 0.000 1.030 210 S HN 0.782 nan 8.310 nan 0.000 0.554 211 A N 1.488 124.349 122.820 0.069 0.000 2.019 211 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 211 A C 1.395 179.012 177.584 0.055 0.000 1.164 211 A CA 1.367 53.439 52.037 0.059 0.000 0.644 211 A CB -0.588 18.438 19.000 0.043 0.000 0.805 211 A HN 0.778 nan 8.150 nan 0.000 0.449 212 N N -1.434 117.298 118.700 0.054 0.000 2.230 212 N HA 0.251 4.990 4.740 -0.001 0.000 0.202 212 N C 0.992 176.540 175.510 0.064 0.000 1.119 212 N CA 0.945 54.024 53.050 0.048 0.000 0.851 212 N CB 0.228 38.734 38.487 0.033 0.000 0.990 212 N HN 0.674 nan 8.380 nan 0.000 0.497 213 G N -0.238 108.617 108.800 0.092 0.000 2.176 213 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.232 213 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.232 213 G C -0.277 174.738 174.900 0.190 0.000 0.986 213 G CA -0.035 45.146 45.100 0.135 0.000 0.643 213 G HN 0.319 nan 8.290 nan 0.000 0.522 214 S N 1.754 117.523 115.700 0.116 0.000 2.510 214 S HA 0.536 5.006 4.470 -0.001 0.000 0.279 214 S C 0.147 174.837 174.600 0.151 0.000 1.284 214 S CA 0.215 58.444 58.200 0.049 0.000 1.059 214 S CB 0.179 63.373 63.200 -0.010 0.000 0.901 214 S HN 0.660 nan 8.310 nan 0.000 0.491 215 W N 1.298 122.624 121.300 0.042 0.000 2.936 215 W HA 0.665 5.325 4.660 -0.001 0.000 0.338 215 W C -1.423 175.135 176.519 0.065 0.000 1.121 215 W CA -0.951 56.431 57.345 0.061 0.000 1.209 215 W CB 0.783 30.280 29.460 0.061 0.000 1.420 215 W HN 0.321 nan 8.180 nan 0.000 0.516 216 T N 2.642 117.426 114.554 0.383 0.000 2.916 216 T HA 0.318 4.667 4.350 -0.001 0.000 0.298 216 T C -1.904 173.066 174.700 0.449 0.000 1.031 216 T CA -0.355 61.911 62.100 0.277 0.000 0.993 216 T CB 1.904 70.822 68.868 0.083 0.000 1.045 216 T HN 0.338 nan 8.240 nan 0.000 0.454 217 Y N 3.603 124.103 120.300 0.333 0.000 2.328 217 Y HA 0.513 5.062 4.550 -0.001 0.000 0.337 217 Y C -0.519 175.471 175.900 0.149 0.000 0.966 217 Y CA -1.183 57.060 58.100 0.238 0.000 1.136 217 Y CB 0.796 39.400 38.460 0.240 0.000 1.170 217 Y HN 0.489 nan 8.280 nan 0.000 0.470 218 N N 4.176 122.584 118.700 -0.485 0.000 2.392 218 N HA 0.694 5.434 4.740 -0.001 0.000 0.283 218 N C -0.418 174.640 175.510 -0.753 0.000 1.003 218 N CA -0.138 52.654 53.050 -0.429 0.000 0.892 218 N CB 1.993 40.375 38.487 -0.175 0.000 1.193 218 N HN 0.966 nan 8.380 nan 0.000 0.487 219 G N -0.345 108.141 108.800 -0.524 0.000 2.490 219 G HA2 0.427 4.387 3.960 -0.001 0.000 0.308 219 G HA3 0.427 4.387 3.960 -0.001 0.000 0.308 219 G C -1.886 172.968 174.900 -0.076 0.000 1.286 219 G CA -0.272 44.627 45.100 -0.334 0.000 0.825 219 G HN 0.352 nan 8.290 nan 0.000 0.479 220 V N -0.484 119.418 119.914 -0.020 0.000 2.709 220 V HA 0.749 4.869 4.120 -0.001 0.000 0.308 220 V C -0.896 175.222 176.094 0.040 0.000 1.062 220 V CA -0.568 61.678 62.300 -0.090 0.000 0.901 220 V CB 1.868 33.586 31.823 -0.176 0.000 1.003 220 V HN 0.750 nan 8.190 nan 0.000 0.425 221 V N 7.197 127.129 119.914 0.029 0.000 2.656 221 V HA 0.726 4.845 4.120 -0.001 0.000 0.307 221 V C -0.243 175.879 176.094 0.046 0.000 1.051 221 V CA -0.704 61.654 62.300 0.098 0.000 0.893 221 V CB 2.101 34.007 31.823 0.138 0.000 0.999 221 V HN 0.937 nan 8.190 nan 0.000 0.426 222 R N 1.610 122.146 120.500 0.060 0.000 2.799 222 R HA 0.554 4.894 4.340 -0.001 0.000 0.270 222 R C -0.733 175.602 176.300 0.059 0.000 1.010 222 R CA -0.776 55.353 56.100 0.048 0.000 0.916 222 R CB 2.018 32.343 30.300 0.043 0.000 1.228 222 R HN 0.631 nan 8.270 nan 0.000 0.469 223 S N 0.403 116.147 115.700 0.074 0.000 2.549 223 S HA -0.012 4.458 4.470 -0.001 0.000 0.283 223 S C 0.342 175.011 174.600 0.115 0.000 1.320 223 S CA -0.120 58.152 58.200 0.119 0.000 1.058 223 S CB 0.303 63.607 63.200 0.174 0.000 0.882 223 S HN 0.596 nan 8.310 nan 0.000 0.498 224 Y N 3.791 124.097 120.300 0.009 0.000 2.201 224 Y HA 0.151 4.700 4.550 -0.001 0.000 0.292 224 Y C 0.652 176.531 175.900 -0.036 0.000 1.119 224 Y CA 0.851 58.944 58.100 -0.012 0.000 1.127 224 Y CB 0.029 38.474 38.460 -0.026 0.000 1.019 224 Y HN 0.546 nan 8.280 nan 0.000 0.514 225 D N 0.986 121.422 120.400 0.061 0.000 2.372 225 D HA -0.016 4.624 4.640 -0.001 0.000 0.243 225 D C 0.442 176.572 176.300 -0.284 0.000 1.121 225 D CA 0.224 54.109 54.000 -0.192 0.000 0.898 225 D CB 1.131 41.735 40.800 -0.325 0.000 1.202 225 D HN 0.300 nan 8.370 nan 0.000 0.428 226 D N 0.262 120.501 120.400 -0.268 0.000 2.149 226 D HA -0.050 4.590 4.640 -0.001 0.000 0.201 226 D C 0.508 176.674 176.300 -0.225 0.000 0.972 226 D CA 1.258 55.143 54.000 -0.191 0.000 0.835 226 D CB 0.382 41.101 40.800 -0.134 0.000 0.966 226 D HN 0.503 nan 8.370 nan 0.000 0.476 227 K N -1.422 118.746 120.400 -0.387 0.000 2.533 227 K HA 0.429 4.749 4.320 -0.001 0.000 0.272 227 K C -1.633 174.645 176.600 -0.536 0.000 0.985 227 K CA -0.882 55.222 56.287 -0.305 0.000 0.876 227 K CB 1.375 33.822 32.500 -0.088 0.000 1.452 227 K HN -0.231 nan 8.250 nan 0.000 0.439 228 Y N 0.331 120.657 120.300 0.043 0.000 2.442 228 Y HA 0.248 4.797 4.550 -0.001 0.000 0.344 228 Y C -0.797 175.116 175.900 0.021 0.000 0.976 228 Y CA -0.803 57.312 58.100 0.025 0.000 1.040 228 Y CB 1.936 40.409 38.460 0.023 0.000 1.228 228 Y HN 0.561 nan 8.280 nan 0.000 0.451 229 D N 2.403 122.883 120.400 0.133 0.000 2.389 229 D HA 0.062 4.702 4.640 -0.001 0.000 0.247 229 D C -0.921 175.395 176.300 0.026 0.000 1.128 229 D CA 0.147 54.173 54.000 0.044 0.000 0.884 229 D CB 0.762 41.562 40.800 -0.001 0.000 1.194 229 D HN 0.354 nan 8.370 nan 0.000 0.441 230 F N 3.367 123.180 119.950 -0.228 0.000 2.371 230 F HA 0.268 4.795 4.527 -0.001 0.000 0.363 230 F C -0.146 175.538 175.800 -0.194 0.000 1.122 230 F CA -0.460 57.393 58.000 -0.245 0.000 1.129 230 F CB 0.169 38.840 39.000 -0.549 0.000 1.173 230 F HN 0.347 nan 8.300 nan 0.000 0.489 231 N N 3.213 121.577 118.700 -0.560 0.000 3.116 231 N HA 0.402 5.141 4.740 -0.001 0.000 0.244 231 N C -0.235 174.734 175.510 -0.902 0.000 1.485 231 N CA -0.390 52.366 53.050 -0.490 0.000 0.884 231 N CB 0.716 39.075 38.487 -0.212 0.000 1.415 231 N HN 0.345 nan 8.380 nan 0.000 0.524 232 A N -0.019 122.458 122.820 -0.572 0.000 2.024 232 A HA -0.148 4.172 4.320 -0.001 0.000 0.220 232 A C 1.882 179.186 177.584 -0.466 0.000 1.164 232 A CA 2.437 54.180 52.037 -0.490 0.000 0.643 232 A CB -1.314 17.557 19.000 -0.216 0.000 0.806 232 A HN 0.931 nan 8.150 nan 0.000 0.451 233 S N -0.904 114.567 115.700 -0.381 0.000 2.470 233 S HA -0.083 4.387 4.470 -0.001 0.000 0.225 233 S C 1.656 176.081 174.600 -0.292 0.000 1.006 233 S CA 1.484 59.524 58.200 -0.266 0.000 0.934 233 S CB -0.804 62.292 63.200 -0.173 0.000 0.778 233 S HN 0.763 nan 8.310 nan 0.000 0.517 234 T N -1.676 112.616 114.554 -0.438 0.000 3.044 234 T HA 0.201 4.550 4.350 -0.001 0.000 0.250 234 T C 0.352 174.897 174.700 -0.259 0.000 1.081 234 T CA -0.416 61.503 62.100 -0.301 0.000 1.040 234 T CB -0.528 68.200 68.868 -0.232 0.000 0.962 234 T HN 0.404 nan 8.240 nan 0.000 0.506 235 H N 2.368 121.296 119.070 -0.237 0.000 2.897 235 H HA 0.463 5.018 4.556 -0.001 0.000 0.347 235 H C 0.458 175.694 175.328 -0.154 0.000 1.068 235 H CA 0.073 55.996 56.048 -0.209 0.000 1.426 235 H CB 0.395 30.019 29.762 -0.230 0.000 1.410 235 H HN 0.197 nan 8.280 nan 0.000 0.597 236 R N 0.836 121.331 120.500 -0.008 0.000 2.807 236 R HA 0.541 4.881 4.340 -0.001 0.000 0.276 236 R C 0.397 176.666 176.300 -0.052 0.000 0.979 236 R CA -0.283 55.786 56.100 -0.051 0.000 0.928 236 R CB 2.452 32.697 30.300 -0.091 0.000 1.191 236 R HN 0.961 nan 8.270 nan 0.000 0.471 237 G N 0.744 109.512 108.800 -0.053 0.000 2.757 237 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.638 237 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.638 237 G C 0.861 175.735 174.900 -0.043 0.000 1.344 237 G CA -0.244 44.825 45.100 -0.052 0.000 0.855 237 G HN 0.642 nan 8.290 nan 0.000 0.537 238 I N -1.512 119.035 120.570 -0.038 0.000 2.286 238 I HA -0.056 4.114 4.170 -0.001 0.000 0.248 238 I C 2.581 178.673 176.117 -0.041 0.000 1.115 238 I CA 1.824 63.103 61.300 -0.034 0.000 1.392 238 I CB -0.521 37.464 38.000 -0.025 0.000 1.065 238 I HN 0.451 nan 8.210 nan 0.000 0.418 239 I N 2.014 122.557 120.570 -0.044 0.000 2.353 239 I HA -0.079 4.091 4.170 -0.001 0.000 0.248 239 I C 2.813 178.877 176.117 -0.089 0.000 1.119 239 I CA 1.361 62.627 61.300 -0.056 0.000 1.417 239 I CB -0.680 37.297 38.000 -0.040 0.000 1.078 239 I HN 0.295 nan 8.210 nan 0.000 0.421 240 G N 0.428 109.178 108.800 -0.084 0.000 2.442 240 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 240 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 240 G C 1.506 176.342 174.900 -0.107 0.000 1.141 240 G CA 0.667 45.695 45.100 -0.121 0.000 0.763 240 G HN 0.401 nan 8.290 nan 0.000 0.554 241 E N 0.116 120.280 120.200 -0.060 0.000 2.110 241 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 241 E C 2.665 179.228 176.600 -0.062 0.000 0.988 241 E CA 1.008 57.381 56.400 -0.045 0.000 0.804 241 E CB -0.092 29.585 29.700 -0.038 0.000 0.745 241 E HN 0.432 nan 8.360 nan 0.000 0.458 242 S N 0.468 116.123 115.700 -0.076 0.000 2.387 242 S HA -0.062 4.407 4.470 -0.001 0.000 0.226 242 S C 1.973 176.514 174.600 -0.098 0.000 1.026 242 S CA 0.529 58.685 58.200 -0.073 0.000 0.972 242 S CB -0.110 63.051 63.200 -0.065 0.000 0.814 242 S HN 0.173 nan 8.310 nan 0.000 0.477 243 L N 0.929 122.048 121.223 -0.173 0.000 2.079 243 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 243 L C 2.737 179.494 176.870 -0.189 0.000 1.081 243 L CA 1.620 56.308 54.840 -0.253 0.000 0.752 243 L CB -1.245 40.482 42.059 -0.553 0.000 0.896 243 L HN 0.375 nan 8.230 nan 0.000 0.433 244 T N -0.773 113.721 114.554 -0.101 0.000 2.701 244 T HA -0.154 4.195 4.350 -0.001 0.000 0.263 244 T C 2.034 176.702 174.700 -0.053 0.000 1.040 244 T CA 1.082 63.177 62.100 -0.009 0.000 1.147 244 T CB -0.162 68.719 68.868 0.022 0.000 0.865 244 T HN 0.281 nan 8.240 nan 0.000 0.426 245 R N 0.538 121.005 120.500 -0.054 0.000 2.091 245 R HA -0.021 4.319 4.340 -0.001 0.000 0.238 245 R C 2.482 178.748 176.300 -0.057 0.000 1.136 245 R CA 1.204 57.270 56.100 -0.056 0.000 0.959 245 R CB -0.632 29.640 30.300 -0.046 0.000 0.856 245 R HN 0.364 nan 8.270 nan 0.000 0.437 246 L N -0.682 120.527 121.223 -0.023 0.000 2.072 246 L HA -0.044 4.296 4.340 -0.001 0.000 0.205 246 L C 2.637 179.551 176.870 0.073 0.000 1.079 246 L CA 1.282 56.160 54.840 0.063 0.000 0.752 246 L CB -0.820 41.311 42.059 0.119 0.000 0.906 246 L HN 0.343 nan 8.230 nan 0.000 0.436 247 G N -0.114 108.670 108.800 -0.025 0.000 2.469 247 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.220 247 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.220 247 G C 1.701 176.584 174.900 -0.028 0.000 1.136 247 G CA 0.957 45.987 45.100 -0.116 0.000 0.759 247 G HN 0.486 nan 8.290 nan 0.000 0.562 248 A N -0.054 122.726 122.820 -0.066 0.000 2.014 248 A HA 0.263 4.583 4.320 -0.001 0.000 0.218 248 A C 2.389 179.901 177.584 -0.120 0.000 1.163 248 A CA 1.355 53.351 52.037 -0.068 0.000 0.652 248 A CB -0.190 18.763 19.000 -0.078 0.000 0.808 248 A HN 0.404 nan 8.150 nan 0.000 0.449 249 M N -1.769 117.670 119.600 -0.269 0.000 2.394 249 M HA 0.193 4.672 4.480 -0.001 0.000 0.266 249 M C -0.614 175.288 176.300 -0.664 0.000 1.098 249 M CA 0.617 55.561 55.300 -0.593 0.000 1.149 249 M CB 0.185 32.161 32.600 -1.039 0.000 1.369 249 M HN 0.316 nan 8.290 nan 0.000 0.450 250 F N -0.580 119.419 119.950 0.081 0.000 2.522 250 F HA 0.366 4.893 4.527 -0.001 0.000 0.324 250 F C 0.553 176.436 175.800 0.138 0.000 1.077 250 F CA -1.429 56.626 58.000 0.090 0.000 0.944 250 F CB 1.051 40.086 39.000 0.059 0.000 1.175 250 F HN -0.267 nan 8.300 nan 0.000 0.468 251 S N 0.918 116.776 115.700 0.264 0.000 2.560 251 S HA 0.593 5.063 4.470 -0.001 0.000 0.284 251 S C 0.429 174.986 174.600 -0.072 0.000 1.327 251 S CA 0.231 58.496 58.200 0.108 0.000 1.055 251 S CB 0.618 63.864 63.200 0.077 0.000 0.868 251 S HN 1.054 nan 8.310 nan 0.000 0.506 252 G N 1.796 110.409 108.800 -0.310 0.000 2.427 252 G HA2 0.501 4.460 3.960 -0.001 0.000 0.306 252 G HA3 0.501 4.460 3.960 -0.001 0.000 0.306 252 G C -2.153 172.339 174.900 -0.679 0.000 1.280 252 G CA -0.862 43.736 45.100 -0.836 0.000 0.837 252 G HN 0.505 nan 8.290 nan 0.000 0.482 253 K N 0.571 120.586 120.400 -0.642 0.000 2.482 253 K HA 0.367 4.686 4.320 -0.001 0.000 0.251 253 K C -0.804 175.921 176.600 0.208 0.000 0.936 253 K CA -0.649 55.569 56.287 -0.114 0.000 0.791 253 K CB 2.954 35.446 32.500 -0.014 0.000 1.213 253 K HN 0.568 nan 8.250 nan 0.000 0.428 254 E N 1.604 122.002 120.200 0.330 0.000 2.415 254 E HA 0.055 4.405 4.350 -0.001 0.000 0.262 254 E C -0.739 176.079 176.600 0.364 0.000 1.038 254 E CA 0.466 57.101 56.400 0.391 0.000 0.921 254 E CB 0.356 30.193 29.700 0.227 0.000 0.950 254 E HN 0.407 nan 8.360 nan 0.000 0.438 255 Y N -1.433 119.028 120.300 0.268 0.000 2.728 255 Y HA 0.463 5.012 4.550 -0.001 0.000 0.330 255 Y C -0.960 175.055 175.900 0.192 0.000 1.234 255 Y CA -1.287 56.920 58.100 0.178 0.000 1.070 255 Y CB 0.976 39.516 38.460 0.134 0.000 1.300 255 Y HN 0.306 nan 8.280 nan 0.000 0.467 256 Q N 0.921 120.874 119.800 0.254 0.000 2.297 256 Q HA 0.739 5.079 4.340 -0.001 0.000 0.268 256 Q C -1.525 174.631 176.000 0.260 0.000 1.045 256 Q CA -0.983 54.912 55.803 0.154 0.000 0.861 256 Q CB 3.163 31.965 28.738 0.107 0.000 1.344 256 Q HN 0.639 nan 8.270 nan 0.000 0.452 257 I N 1.730 122.436 120.570 0.227 0.000 2.466 257 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 257 I C -0.820 175.440 176.117 0.238 0.000 1.026 257 I CA -0.541 60.929 61.300 0.283 0.000 1.078 257 I CB 1.400 39.617 38.000 0.362 0.000 1.249 257 I HN 0.328 nan 8.210 nan 0.000 0.429 258 L N 5.893 127.228 121.223 0.187 0.000 2.395 258 L HA 0.329 4.668 4.340 -0.001 0.000 0.269 258 L C -0.294 176.691 176.870 0.191 0.000 1.133 258 L CA -0.564 54.361 54.840 0.143 0.000 0.812 258 L CB 1.160 43.274 42.059 0.093 0.000 1.125 258 L HN 0.457 nan 8.230 nan 0.000 0.452 259 L N 5.018 126.352 121.223 0.185 0.000 2.637 259 L HA 0.422 4.762 4.340 -0.001 0.000 0.241 259 L C -2.185 174.761 176.870 0.126 0.000 1.398 259 L CA -1.520 53.437 54.840 0.194 0.000 0.895 259 L CB 0.313 42.549 42.059 0.295 0.000 1.183 259 L HN 0.274 nan 8.230 nan 0.000 0.497 260 P HA 0.541 nan 4.420 nan 0.000 0.273 260 P C 0.143 177.481 177.300 0.063 0.000 1.250 260 P CA 0.365 63.504 63.100 0.065 0.000 0.793 260 P CB 0.974 32.706 31.700 0.054 0.000 1.011 261 G N -0.259 108.569 108.800 0.047 0.000 2.603 261 G HA2 0.137 4.096 3.960 -0.001 0.000 0.686 261 G HA3 0.137 4.096 3.960 -0.001 0.000 0.686 261 G C -1.352 173.567 174.900 0.032 0.000 1.286 261 G CA -0.308 44.818 45.100 0.043 0.000 0.871 261 G HN 0.909 nan 8.290 nan 0.000 0.568 262 E N -1.218 118.993 120.200 0.019 0.000 2.356 262 E HA 0.695 5.045 4.350 -0.001 0.000 0.275 262 E C -0.169 176.419 176.600 -0.019 0.000 0.904 262 E CA -1.117 55.276 56.400 -0.012 0.000 0.757 262 E CB 2.270 31.935 29.700 -0.058 0.000 1.232 262 E HN 1.467 nan 8.360 nan 0.000 0.442 263 I N -1.184 119.370 120.570 -0.027 0.000 2.648 263 I HA 0.518 4.688 4.170 -0.001 0.000 0.304 263 I C -0.447 175.613 176.117 -0.094 0.000 1.009 263 I CA -1.092 60.208 61.300 0.001 0.000 1.114 263 I CB 1.833 39.867 38.000 0.057 0.000 1.293 263 I HN 0.479 nan 8.210 nan 0.000 0.449 264 H N 5.539 124.634 119.070 0.042 0.000 2.489 264 H HA 0.549 5.105 4.556 -0.001 0.000 0.322 264 H C -0.433 174.913 175.328 0.028 0.000 1.091 264 H CA -0.296 55.767 56.048 0.025 0.000 1.291 264 H CB 1.998 31.765 29.762 0.009 0.000 1.436 264 H HN 0.646 nan 8.280 nan 0.000 0.480 265 I N -0.019 120.621 120.570 0.117 0.000 2.693 265 I HA 0.533 4.703 4.170 -0.001 0.000 0.303 265 I C -0.525 175.625 176.117 0.054 0.000 1.025 265 I CA -1.044 60.316 61.300 0.100 0.000 1.086 265 I CB 2.330 40.414 38.000 0.141 0.000 1.268 265 I HN 0.352 nan 8.210 nan 0.000 0.440 266 K N 4.101 124.540 120.400 0.065 0.000 2.656 266 K HA 0.445 4.765 4.320 -0.001 0.000 0.241 266 K C -1.398 175.246 176.600 0.073 0.000 0.967 266 K CA -0.416 55.899 56.287 0.045 0.000 0.946 266 K CB 1.407 33.915 32.500 0.014 0.000 1.164 266 K HN 0.664 nan 8.250 nan 0.000 0.459 267 E N 1.555 121.840 120.200 0.142 0.000 2.281 267 E HA 0.521 4.871 4.350 -0.001 0.000 0.262 267 E C -0.886 175.703 176.600 -0.018 0.000 0.933 267 E CA -1.060 55.406 56.400 0.110 0.000 0.809 267 E CB 2.218 32.051 29.700 0.222 0.000 1.242 267 E HN 0.548 nan 8.360 nan 0.000 0.418 268 S N -0.994 114.511 115.700 -0.325 0.000 2.550 268 S HA 0.845 5.314 4.470 -0.001 0.000 0.270 268 S C -0.544 173.347 174.600 -1.182 0.000 1.145 268 S CA -0.473 57.233 58.200 -0.823 0.000 0.852 268 S CB 2.206 65.147 63.200 -0.431 0.000 1.119 268 S HN 0.668 nan 8.310 nan 0.000 0.465 269 G N 1.035 108.725 108.800 -1.851 0.000 2.706 269 G HA2 0.691 4.650 3.960 -0.001 0.000 0.307 269 G HA3 0.691 4.650 3.960 -0.001 0.000 0.307 269 G C -1.985 172.455 174.900 -0.767 0.000 1.307 269 G CA -0.554 43.932 45.100 -1.023 0.000 0.790 269 G HN 0.551 nan 8.290 nan 0.000 0.503 270 K N -0.480 119.805 120.400 -0.192 0.000 2.400 270 K HA 0.607 4.926 4.320 -0.001 0.000 0.246 270 K C -0.463 176.280 176.600 0.238 0.000 0.995 270 K CA -0.804 55.493 56.287 0.016 0.000 0.840 270 K CB 2.887 35.381 32.500 -0.011 0.000 1.293 270 K HN 0.416 nan 8.250 nan 0.000 0.445 271 R N 0.000 120.630 120.500 0.217 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 271 R CA 0.000 56.191 56.100 0.151 0.000 0.921 271 R CB 0.000 30.383 30.300 0.138 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535