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 1llu_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLPQTMKAAV VHAYGAPLRI EEVKVPLPGP GQVLVKIEAS GVCHTDLHAA DATA SEQUENCE EGDWPVKPPL PFIPGHEGVG YVAAVGSGVT RVKEGDRVGI PWLYTACGCC DATA SEQUENCE EHCLTGWETL CESQQNTGYS VNGGYAEYVL ADPNYVGILP KNVEFAEIAP DATA SEQUENCE ILCAGVTVYK GLKQTNARPG QWVAISGIGG LGHVAVQYAR AMGLHVAAID DATA SEQUENCE IDDAKLELAR KLGASLTVNA RQEDPVEAIQ RDIGGAHGVL VTAVSNSAFG DATA SEQUENCE QAIGMARRGG TIALVGLPPG DFPTPIFDVV LKGLHIAGSI VGTRADLQEA DATA SEQUENCE LDFAGEGLVK ATIHPGKLDD INQILDQMRA GQIEGRIVLE M 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.683 174.700 -0.028 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 L N 6.256 127.447 121.223 -0.053 0.000 4.531 3 L HA -0.095 4.245 4.340 -0.000 0.000 0.574 3 L C -1.361 175.420 176.870 -0.149 0.000 0.992 3 L CA 0.573 55.316 54.840 -0.161 0.000 0.609 3 L CB -0.143 41.815 42.059 -0.169 0.000 0.455 3 L HN 0.697 nan 8.230 nan 0.000 1.107 4 P HA -0.221 nan 4.420 nan 0.000 0.222 4 P C 1.006 178.251 177.300 -0.091 0.000 1.142 4 P CA 1.397 64.444 63.100 -0.089 0.000 0.788 4 P CB 0.005 31.680 31.700 -0.041 0.000 0.767 5 Q N -2.503 117.213 119.800 -0.140 0.000 2.253 5 Q HA -0.242 4.098 4.340 -0.000 0.000 0.186 5 Q C -0.346 175.613 176.000 -0.068 0.000 0.624 5 Q CA 1.601 57.347 55.803 -0.094 0.000 1.417 5 Q CB -1.683 27.022 28.738 -0.056 0.000 1.543 5 Q HN 0.337 nan 8.270 nan 0.000 0.809 6 T N -0.307 114.210 114.554 -0.061 0.000 3.097 6 T HA 0.644 4.994 4.350 -0.000 0.000 0.332 6 T C -1.009 173.700 174.700 0.016 0.000 1.269 6 T CA -0.129 61.961 62.100 -0.017 0.000 1.076 6 T CB 1.156 70.022 68.868 -0.003 0.000 1.209 6 T HN 0.371 nan 8.240 nan 0.000 0.474 7 M N 2.537 122.168 119.600 0.052 0.000 2.618 7 M HA 0.708 5.188 4.480 -0.000 0.000 0.281 7 M C -1.152 175.200 176.300 0.087 0.000 1.267 7 M CA -1.197 54.170 55.300 0.112 0.000 0.845 7 M CB 2.267 34.999 32.600 0.220 0.000 1.732 7 M HN 0.495 nan 8.290 nan 0.000 0.461 8 K N 1.181 121.631 120.400 0.084 0.000 2.098 8 K HA 0.946 5.266 4.320 -0.000 0.000 0.258 8 K C -1.181 175.458 176.600 0.065 0.000 0.973 8 K CA -0.709 55.613 56.287 0.059 0.000 0.898 8 K CB 1.900 34.423 32.500 0.039 0.000 1.057 8 K HN 0.942 nan 8.250 nan 0.000 0.447 9 A N 0.935 123.789 122.820 0.057 0.000 2.547 9 A HA 0.541 4.861 4.320 -0.000 0.000 0.298 9 A C -1.303 176.318 177.584 0.062 0.000 1.062 9 A CA -0.723 51.355 52.037 0.069 0.000 0.748 9 A CB 1.313 20.365 19.000 0.086 0.000 1.288 9 A HN 0.869 nan 8.150 nan 0.000 0.396 10 A N 2.039 124.902 122.820 0.072 0.000 2.545 10 A HA 0.528 4.848 4.320 -0.000 0.000 0.297 10 A C 0.173 177.787 177.584 0.050 0.000 1.340 10 A CA 0.070 52.147 52.037 0.066 0.000 1.016 10 A CB -0.839 18.205 19.000 0.072 0.000 1.122 10 A HN 1.368 nan 8.150 nan 0.000 0.537 11 V N 3.093 123.019 119.914 0.021 0.000 2.716 11 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 11 V C 0.242 176.274 176.094 -0.104 0.000 1.053 11 V CA -0.587 61.672 62.300 -0.068 0.000 0.984 11 V CB 1.730 33.552 31.823 -0.002 0.000 1.021 11 V HN 0.504 nan 8.190 nan 0.000 0.467 12 V N 3.081 122.775 119.914 -0.367 0.000 2.370 12 V HA 0.332 4.452 4.120 -0.000 0.000 0.283 12 V C 0.046 175.993 176.094 -0.246 0.000 1.023 12 V CA -0.234 61.873 62.300 -0.321 0.000 0.857 12 V CB 0.951 32.347 31.823 -0.712 0.000 0.985 12 V HN 0.961 nan 8.190 nan 0.000 0.443 13 H N 2.422 121.447 119.070 -0.075 0.000 2.740 13 H HA 0.697 5.253 4.556 -0.000 0.000 0.265 13 H C 0.536 175.835 175.328 -0.048 0.000 0.978 13 H CA 0.833 56.856 56.048 -0.042 0.000 1.198 13 H CB 0.989 30.725 29.762 -0.043 0.000 1.467 13 H HN 0.732 nan 8.280 nan 0.000 0.511 14 A N -0.024 122.845 122.820 0.080 0.000 2.547 14 A HA 0.370 4.690 4.320 -0.000 0.000 0.297 14 A C -1.522 176.152 177.584 0.150 0.000 1.056 14 A CA -0.752 51.285 52.037 -0.001 0.000 0.688 14 A CB 0.567 19.564 19.000 -0.004 0.000 1.282 14 A HN 0.284 nan 8.150 nan 0.000 0.400 15 Y N 1.857 122.184 120.300 0.045 0.000 2.674 15 Y HA 0.373 4.922 4.550 -0.000 0.000 0.354 15 Y C 1.627 177.542 175.900 0.026 0.000 1.089 15 Y CA 0.894 59.019 58.100 0.042 0.000 1.444 15 Y CB 0.362 38.848 38.460 0.043 0.000 1.187 15 Y HN 1.299 nan 8.280 nan 0.000 0.523 16 G N 1.927 110.827 108.800 0.167 0.000 2.316 16 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.203 16 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.203 16 G C 0.109 175.043 174.900 0.057 0.000 0.999 16 G CA -0.344 44.809 45.100 0.089 0.000 0.649 16 G HN 0.831 nan 8.290 nan 0.000 0.489 17 A N 2.704 125.562 122.820 0.063 0.000 2.310 17 A HA 0.681 5.001 4.320 -0.000 0.000 0.300 17 A C -1.214 176.387 177.584 0.030 0.000 1.269 17 A CA -0.798 51.260 52.037 0.036 0.000 0.909 17 A CB 0.019 19.037 19.000 0.031 0.000 1.144 17 A HN 0.318 nan 8.150 nan 0.000 0.540 18 P HA -0.036 nan 4.420 nan 0.000 0.263 18 P C -0.176 177.129 177.300 0.008 0.000 1.162 18 P CA 0.092 63.196 63.100 0.006 0.000 0.758 18 P CB 0.258 31.956 31.700 -0.003 0.000 0.773 19 L N 3.239 124.466 121.223 0.006 0.000 2.456 19 L HA 0.100 4.440 4.340 -0.000 0.000 0.266 19 L C 1.595 178.472 176.870 0.011 0.000 1.258 19 L CA 1.029 55.876 54.840 0.011 0.000 0.823 19 L CB -0.310 41.756 42.059 0.012 0.000 1.100 19 L HN 0.523 nan 8.230 nan 0.000 0.531 20 R N 0.601 121.116 120.500 0.025 0.000 2.510 20 R HA 0.447 4.787 4.340 -0.000 0.000 0.294 20 R C -1.564 174.747 176.300 0.019 0.000 1.056 20 R CA -0.806 55.296 56.100 0.004 0.000 0.918 20 R CB 0.377 30.656 30.300 -0.034 0.000 1.187 20 R HN 0.253 nan 8.270 nan 0.000 0.437 21 I N 3.643 124.217 120.570 0.006 0.000 2.581 21 I HA -0.022 4.148 4.170 -0.000 0.000 0.285 21 I C 0.483 176.609 176.117 0.015 0.000 1.129 21 I CA 0.766 62.072 61.300 0.011 0.000 1.397 21 I CB 0.240 38.239 38.000 -0.002 0.000 1.399 21 I HN 0.615 nan 8.210 nan 0.000 0.537 22 E N 5.552 125.770 120.200 0.031 0.000 2.281 22 E HA 0.267 4.616 4.350 -0.000 0.000 0.266 22 E C -0.770 175.853 176.600 0.039 0.000 0.893 22 E CA -0.865 55.554 56.400 0.031 0.000 0.798 22 E CB 1.047 30.772 29.700 0.041 0.000 1.245 22 E HN 0.548 nan 8.360 nan 0.000 0.410 23 E N 3.470 123.688 120.200 0.030 0.000 2.603 23 E HA 0.037 4.387 4.350 -0.000 0.000 0.242 23 E C -0.090 176.531 176.600 0.035 0.000 1.083 23 E CA -0.093 56.327 56.400 0.033 0.000 0.950 23 E CB 0.478 30.193 29.700 0.025 0.000 0.952 23 E HN 0.461 nan 8.360 nan 0.000 0.498 24 V N 1.304 121.244 119.914 0.043 0.000 3.158 24 V HA 0.499 4.619 4.120 -0.000 0.000 0.315 24 V C -0.146 175.966 176.094 0.031 0.000 1.148 24 V CA -1.285 61.038 62.300 0.038 0.000 1.042 24 V CB 1.540 33.391 31.823 0.046 0.000 1.101 24 V HN 0.493 nan 8.190 nan 0.000 0.448 25 K N 0.718 121.131 120.400 0.021 0.000 2.414 25 K HA 0.377 4.696 4.320 -0.000 0.000 0.272 25 K C -0.691 175.910 176.600 0.002 0.000 0.993 25 K CA -0.196 56.094 56.287 0.005 0.000 0.964 25 K CB 1.135 33.637 32.500 0.003 0.000 0.925 25 K HN 0.536 nan 8.250 nan 0.000 0.487 26 V N 5.481 125.372 119.914 -0.039 0.000 2.408 26 V HA 0.109 4.229 4.120 -0.000 0.000 0.267 26 V C -1.940 174.124 176.094 -0.051 0.000 1.047 26 V CA -1.745 60.507 62.300 -0.081 0.000 0.937 26 V CB 0.677 32.349 31.823 -0.252 0.000 0.999 26 V HN 0.685 nan 8.190 nan 0.000 0.472 27 P HA 0.185 nan 4.420 nan 0.000 0.268 27 P C -0.742 176.561 177.300 0.005 0.000 1.208 27 P CA -0.084 63.026 63.100 0.018 0.000 0.777 27 P CB 0.509 32.242 31.700 0.055 0.000 0.875 28 L N 3.906 125.137 121.223 0.013 0.000 2.313 28 L HA 0.367 4.706 4.340 -0.000 0.000 0.283 28 L C -2.164 174.725 176.870 0.033 0.000 1.013 28 L CA -2.220 52.627 54.840 0.012 0.000 0.816 28 L CB 1.714 43.775 42.059 0.003 0.000 1.236 28 L HN 0.193 nan 8.230 nan 0.000 0.419 29 P HA 0.019 nan 4.420 nan 0.000 0.258 29 P C 0.275 177.601 177.300 0.043 0.000 1.214 29 P CA 0.129 63.260 63.100 0.052 0.000 0.872 29 P CB 0.471 32.204 31.700 0.054 0.000 0.890 30 G N 5.089 113.917 108.800 0.046 0.000 2.516 30 G HA2 0.320 4.280 3.960 -0.000 0.000 0.276 30 G HA3 0.320 4.280 3.960 -0.000 0.000 0.276 30 G C -2.540 172.384 174.900 0.040 0.000 1.390 30 G CA -1.436 43.687 45.100 0.039 0.000 1.050 30 G HN 0.212 nan 8.290 nan 0.000 0.519 31 P HA 0.214 nan 4.420 nan 0.000 0.268 31 P C 0.724 178.049 177.300 0.042 0.000 1.204 31 P CA 1.470 64.591 63.100 0.034 0.000 0.768 31 P CB 0.904 32.622 31.700 0.029 0.000 0.842 32 G N 1.188 110.012 108.800 0.040 0.000 2.168 32 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 32 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 32 G C -0.060 174.871 174.900 0.052 0.000 0.997 32 G CA -0.042 45.084 45.100 0.044 0.000 0.708 32 G HN 0.595 nan 8.290 nan 0.000 0.520 33 Q N -1.489 118.344 119.800 0.055 0.000 2.587 33 Q HA 0.810 5.150 4.340 -0.000 0.000 0.293 33 Q C -0.258 175.780 176.000 0.062 0.000 1.083 33 Q CA -0.659 55.185 55.803 0.067 0.000 0.792 33 Q CB 3.040 31.831 28.738 0.089 0.000 1.484 33 Q HN 0.920 nan 8.270 nan 0.000 0.446 34 V N -1.914 118.045 119.914 0.075 0.000 3.178 34 V HA 0.671 4.791 4.120 -0.000 0.000 0.302 34 V C -1.811 174.346 176.094 0.104 0.000 1.262 34 V CA -1.051 61.296 62.300 0.078 0.000 1.030 34 V CB 1.831 33.695 31.823 0.068 0.000 1.074 34 V HN 0.636 nan 8.190 nan 0.000 0.438 35 L N 2.531 123.824 121.223 0.116 0.000 2.317 35 L HA 0.887 5.227 4.340 -0.000 0.000 0.281 35 L C -0.628 176.349 176.870 0.178 0.000 1.024 35 L CA -0.232 54.702 54.840 0.158 0.000 0.810 35 L CB 1.811 43.965 42.059 0.158 0.000 1.240 35 L HN 0.706 nan 8.230 nan 0.000 0.427 36 V N 4.692 124.716 119.914 0.183 0.000 2.487 36 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 36 V C -0.199 175.926 176.094 0.052 0.000 1.028 36 V CA -0.915 61.461 62.300 0.126 0.000 0.860 36 V CB 1.544 33.420 31.823 0.089 0.000 0.991 36 V HN 0.711 nan 8.190 nan 0.000 0.427 37 K N 5.276 125.654 120.400 -0.037 0.000 2.284 37 K HA 0.329 4.649 4.320 -0.000 0.000 0.287 37 K C -0.382 176.032 176.600 -0.311 0.000 1.081 37 K CA -0.666 55.383 56.287 -0.397 0.000 0.910 37 K CB 0.439 32.776 32.500 -0.271 0.000 1.088 37 K HN 0.476 nan 8.250 nan 0.000 0.478 38 I N 5.247 125.614 120.570 -0.338 0.000 2.578 38 I HA -0.051 4.119 4.170 -0.000 0.000 0.286 38 I C 1.257 177.206 176.117 -0.281 0.000 1.126 38 I CA 0.503 61.659 61.300 -0.240 0.000 1.380 38 I CB 0.591 38.513 38.000 -0.130 0.000 1.408 38 I HN 0.750 nan 8.210 nan 0.000 0.532 39 E N 4.793 124.749 120.200 -0.407 0.000 2.102 39 E HA 0.211 4.561 4.350 -0.000 0.000 0.190 39 E C 0.555 177.027 176.600 -0.214 0.000 0.971 39 E CA 0.606 56.746 56.400 -0.433 0.000 0.821 39 E CB 0.448 29.505 29.700 -1.071 0.000 0.777 39 E HN 0.708 nan 8.360 nan 0.000 0.460 40 A N -0.126 122.602 122.820 -0.153 0.000 2.556 40 A HA 0.653 4.973 4.320 -0.000 0.000 0.294 40 A C -0.911 176.678 177.584 0.008 0.000 1.091 40 A CA -0.420 51.605 52.037 -0.020 0.000 0.704 40 A CB 2.214 21.259 19.000 0.075 0.000 1.300 40 A HN -0.066 nan 8.150 nan 0.000 0.406 41 S N -0.312 115.406 115.700 0.030 0.000 2.653 41 S HA 0.564 5.034 4.470 -0.000 0.000 0.268 41 S C -0.030 174.616 174.600 0.076 0.000 1.153 41 S CA 0.131 58.373 58.200 0.070 0.000 1.036 41 S CB 0.698 63.951 63.200 0.088 0.000 1.103 41 S HN 1.784 nan 8.310 nan 0.000 0.466 42 G N 2.004 110.863 108.800 0.098 0.000 2.503 42 G HA2 0.507 4.467 3.960 -0.000 0.000 0.257 42 G HA3 0.507 4.467 3.960 -0.000 0.000 0.257 42 G C -0.616 174.362 174.900 0.130 0.000 1.214 42 G CA -0.324 44.832 45.100 0.093 0.000 0.839 42 G HN 0.701 nan 8.290 nan 0.000 0.559 43 V N 1.239 121.221 119.914 0.113 0.000 2.328 43 V HA 0.263 4.383 4.120 -0.000 0.000 0.278 43 V C 0.253 176.420 176.094 0.121 0.000 1.021 43 V CA -0.923 61.473 62.300 0.159 0.000 0.838 43 V CB 0.703 32.584 31.823 0.095 0.000 0.999 43 V HN 0.851 nan 8.190 nan 0.000 0.447 44 C N 4.069 123.429 119.300 0.100 0.000 2.370 44 C HA 0.423 4.883 4.460 -0.000 0.000 0.354 44 C C 1.976 177.063 174.990 0.162 0.000 1.218 44 C CA -0.247 58.853 59.018 0.137 0.000 2.154 44 C CB 0.563 28.402 27.740 0.165 0.000 2.391 44 C HN 1.068 nan 8.230 nan 0.000 0.540 45 H N 1.508 120.641 119.070 0.105 0.000 2.460 45 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 45 H C 1.858 177.222 175.328 0.061 0.000 1.103 45 H CA 2.494 58.577 56.048 0.059 0.000 1.292 45 H CB 0.429 30.241 29.762 0.085 0.000 1.376 45 H HN 0.792 nan 8.280 nan 0.000 0.531 46 T N -0.043 114.714 114.554 0.338 0.000 3.007 46 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 46 T C 1.228 176.025 174.700 0.162 0.000 1.107 46 T CA 1.075 63.369 62.100 0.323 0.000 1.118 46 T CB -0.121 68.895 68.868 0.247 0.000 0.889 46 T HN 0.470 nan 8.240 nan 0.000 0.506 47 D N 0.951 121.438 120.400 0.145 0.000 2.144 47 D HA -0.011 4.629 4.640 -0.000 0.000 0.200 47 D C 1.946 178.252 176.300 0.009 0.000 0.978 47 D CA 0.725 54.783 54.000 0.098 0.000 0.833 47 D CB -0.040 40.795 40.800 0.059 0.000 0.961 47 D HN 0.296 nan 8.370 nan 0.000 0.470 48 L N 0.840 121.989 121.223 -0.123 0.000 2.005 48 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 48 L C 2.338 179.062 176.870 -0.243 0.000 1.072 48 L CA 1.348 56.053 54.840 -0.225 0.000 0.744 48 L CB -0.939 40.856 42.059 -0.440 0.000 0.895 48 L HN 0.153 nan 8.230 nan 0.000 0.433 49 H N -0.641 118.266 119.070 -0.271 0.000 2.457 49 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 49 H C 2.106 177.072 175.328 -0.603 0.000 1.092 49 H CA 1.348 57.043 56.048 -0.588 0.000 1.309 49 H CB -0.205 28.858 29.762 -1.164 0.000 1.382 49 H HN 0.406 nan 8.280 nan 0.000 0.535 50 A N 0.900 123.599 122.820 -0.202 0.000 1.854 50 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 50 A C 2.547 180.128 177.584 -0.005 0.000 1.192 50 A CA 1.341 53.333 52.037 -0.076 0.000 0.611 50 A CB -0.600 18.517 19.000 0.194 0.000 0.832 50 A HN 0.385 nan 8.150 nan 0.000 0.442 51 A N -1.074 121.835 122.820 0.148 0.000 2.238 51 A HA 0.172 4.492 4.320 -0.000 0.000 0.208 51 A C 1.551 179.167 177.584 0.054 0.000 1.177 51 A CA 1.446 53.575 52.037 0.153 0.000 0.804 51 A CB -0.207 18.821 19.000 0.047 0.000 0.823 51 A HN 0.454 nan 8.150 nan 0.000 0.482 52 E N -0.738 119.427 120.200 -0.058 0.000 2.501 52 E HA 0.314 4.664 4.350 -0.000 0.000 0.200 52 E C 1.027 177.567 176.600 -0.101 0.000 1.016 52 E CA 0.450 56.828 56.400 -0.037 0.000 0.921 52 E CB -0.446 29.219 29.700 -0.059 0.000 1.034 52 E HN 0.492 nan 8.360 nan 0.000 0.468 53 G N 1.566 110.148 108.800 -0.364 0.000 2.416 53 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.301 53 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.301 53 G C 0.573 175.384 174.900 -0.147 0.000 0.985 53 G CA 0.878 45.680 45.100 -0.498 0.000 0.934 53 G HN 0.416 nan 8.290 nan 0.000 0.513 54 D N -1.412 118.893 120.400 -0.158 0.000 2.310 54 D HA 0.059 4.699 4.640 -0.000 0.000 0.212 54 D C 1.021 177.416 176.300 0.159 0.000 0.965 54 D CA 0.835 54.818 54.000 -0.028 0.000 0.879 54 D CB 0.173 40.965 40.800 -0.013 0.000 0.921 54 D HN 0.525 nan 8.370 nan 0.000 0.510 55 W N -0.882 120.452 121.300 0.056 0.000 2.647 55 W HA 0.314 4.973 4.660 -0.000 0.000 0.353 55 W C -1.555 174.990 176.519 0.042 0.000 1.080 55 W CA -2.667 54.701 57.345 0.039 0.000 1.208 55 W CB -0.356 29.135 29.460 0.051 0.000 1.396 55 W HN -0.249 nan 8.180 nan 0.000 0.573 56 P HA -0.184 nan 4.420 nan 0.000 0.213 56 P C 0.606 178.002 177.300 0.160 0.000 1.176 56 P CA 1.910 65.102 63.100 0.153 0.000 0.919 56 P CB -0.064 31.686 31.700 0.083 0.000 0.791 57 V N -1.842 118.186 119.914 0.189 0.000 2.276 57 V HA 0.208 4.328 4.120 -0.000 0.000 0.249 57 V C 0.290 176.553 176.094 0.282 0.000 1.160 57 V CA -0.818 61.598 62.300 0.193 0.000 1.042 57 V CB -0.814 31.110 31.823 0.168 0.000 1.224 57 V HN -0.020 nan 8.190 nan 0.000 0.496 58 K N 4.541 125.020 120.400 0.132 0.000 2.258 58 K HA 0.361 4.681 4.320 -0.000 0.000 0.264 58 K C -2.462 173.981 176.600 -0.261 0.000 1.007 58 K CA -1.467 54.767 56.287 -0.088 0.000 0.941 58 K CB 0.356 32.765 32.500 -0.153 0.000 0.966 58 K HN 0.389 nan 8.250 nan 0.000 0.480 59 P HA 0.091 nan 4.420 nan 0.000 0.267 59 P C -2.501 174.573 177.300 -0.377 0.000 1.209 59 P CA -1.089 61.389 63.100 -1.036 0.000 0.763 59 P CB 0.082 30.486 31.700 -2.161 0.000 0.816 60 P HA 0.044 nan 4.420 nan 0.000 0.264 60 P C -0.385 176.973 177.300 0.097 0.000 1.193 60 P CA 0.569 63.657 63.100 -0.021 0.000 0.763 60 P CB 0.368 32.042 31.700 -0.043 0.000 0.810 61 L N 5.918 127.227 121.223 0.143 0.000 2.357 61 L HA 0.487 4.827 4.340 -0.000 0.000 0.273 61 L C -1.508 175.371 176.870 0.014 0.000 1.080 61 L CA -1.736 53.187 54.840 0.139 0.000 0.803 61 L CB 0.760 42.858 42.059 0.065 0.000 1.174 61 L HN 0.303 nan 8.230 nan 0.000 0.443 62 P HA 0.383 nan 4.420 nan 0.000 0.294 62 P C -1.268 176.005 177.300 -0.046 0.000 1.294 62 P CA -0.356 62.630 63.100 -0.192 0.000 0.827 62 P CB 1.204 32.521 31.700 -0.637 0.000 0.992 63 F N 0.936 120.800 119.950 -0.143 0.000 2.618 63 F HA 0.730 5.257 4.527 -0.000 0.000 0.332 63 F C -0.811 174.947 175.800 -0.071 0.000 1.061 63 F CA -1.531 56.407 58.000 -0.102 0.000 0.974 63 F CB 1.223 40.157 39.000 -0.110 0.000 1.310 63 F HN 0.050 nan 8.300 nan 0.000 0.491 64 I N 3.653 124.237 120.570 0.023 0.000 2.354 64 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 64 I C -2.258 173.899 176.117 0.067 0.000 1.007 64 I CA -2.239 59.035 61.300 -0.044 0.000 1.167 64 I CB 1.653 39.683 38.000 0.050 0.000 1.320 64 I HN 0.386 nan 8.210 nan 0.000 0.458 65 P HA 0.267 nan 4.420 nan 0.000 0.277 65 P C -0.079 176.875 177.300 -0.577 0.000 1.276 65 P CA 0.073 63.082 63.100 -0.152 0.000 0.788 65 P CB 0.897 32.437 31.700 -0.267 0.000 1.114 66 G N 0.214 108.727 108.800 -0.478 0.000 3.435 66 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.683 66 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.683 66 G C -0.159 174.755 174.900 0.023 0.000 1.189 66 G CA -0.416 44.476 45.100 -0.346 0.000 1.069 66 G HN 0.912 nan 8.290 nan 0.000 0.508 67 H N 0.313 119.501 119.070 0.197 0.000 2.575 67 H HA 0.393 4.948 4.556 -0.000 0.000 0.256 67 H C 0.127 175.593 175.328 0.229 0.000 1.162 67 H CA 0.052 56.253 56.048 0.256 0.000 0.969 67 H CB 0.807 30.811 29.762 0.402 0.000 1.796 67 H HN 0.545 nan 8.280 nan 0.000 0.607 68 E N 1.357 121.606 120.200 0.081 0.000 2.995 68 E HA 0.199 4.549 4.350 -0.000 0.000 0.203 68 E C 0.342 177.017 176.600 0.125 0.000 0.980 68 E CA -0.490 55.982 56.400 0.121 0.000 1.172 68 E CB 1.192 30.940 29.700 0.081 0.000 1.088 68 E HN 0.455 nan 8.360 nan 0.000 0.463 69 G N 1.175 110.058 108.800 0.138 0.000 2.355 69 G HA2 0.336 4.296 3.960 -0.000 0.000 0.276 69 G HA3 0.336 4.296 3.960 -0.000 0.000 0.276 69 G C -0.573 174.386 174.900 0.098 0.000 1.198 69 G CA -0.142 45.026 45.100 0.114 0.000 0.876 69 G HN 0.072 nan 8.290 nan 0.000 0.478 70 V N 2.623 122.578 119.914 0.067 0.000 2.789 70 V HA 1.004 5.124 4.120 -0.000 0.000 0.311 70 V C 0.337 176.369 176.094 -0.104 0.000 1.073 70 V CA 0.658 63.014 62.300 0.093 0.000 0.921 70 V CB 1.776 33.737 31.823 0.230 0.000 1.009 70 V HN 1.388 nan 8.190 nan 0.000 0.426 71 G N 4.292 113.008 108.800 -0.141 0.000 2.450 71 G HA2 0.385 4.345 3.960 -0.000 0.000 0.273 71 G HA3 0.385 4.345 3.960 -0.000 0.000 0.273 71 G C -2.062 172.652 174.900 -0.309 0.000 1.221 71 G CA -0.554 44.197 45.100 -0.581 0.000 0.900 71 G HN 0.617 nan 8.290 nan 0.000 0.483 72 Y N -0.433 119.797 120.300 -0.116 0.000 2.420 72 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 72 Y C 0.654 176.581 175.900 0.044 0.000 1.094 72 Y CA -0.709 57.417 58.100 0.043 0.000 1.126 72 Y CB 2.223 40.704 38.460 0.034 0.000 1.217 72 Y HN 0.216 nan 8.280 nan 0.000 0.462 73 V N 3.843 123.899 119.914 0.236 0.000 2.421 73 V HA 0.049 4.169 4.120 -0.000 0.000 0.271 73 V C 0.773 176.967 176.094 0.166 0.000 1.031 73 V CA 0.643 63.042 62.300 0.165 0.000 1.032 73 V CB 0.052 31.952 31.823 0.128 0.000 1.009 73 V HN 1.096 nan 8.190 nan 0.000 0.477 74 A N 5.009 127.932 122.820 0.172 0.000 1.861 74 A HA 0.588 4.908 4.320 -0.000 0.000 0.212 74 A C 1.159 178.814 177.584 0.117 0.000 1.199 74 A CA 1.090 53.230 52.037 0.171 0.000 0.613 74 A CB 0.044 19.213 19.000 0.281 0.000 0.846 74 A HN 1.017 nan 8.150 nan 0.000 0.446 75 A N -1.411 121.474 122.820 0.108 0.000 2.469 75 A HA 0.639 4.959 4.320 -0.000 0.000 0.299 75 A C -1.223 176.402 177.584 0.069 0.000 1.098 75 A CA -0.412 51.668 52.037 0.072 0.000 0.737 75 A CB 1.579 20.611 19.000 0.054 0.000 1.312 75 A HN 0.464 nan 8.150 nan 0.000 0.414 76 V N 1.457 121.403 119.914 0.053 0.000 2.444 76 V HA 0.587 4.707 4.120 -0.000 0.000 0.294 76 V C 1.018 177.136 176.094 0.040 0.000 1.022 76 V CA -0.085 62.244 62.300 0.048 0.000 0.850 76 V CB 1.268 33.117 31.823 0.042 0.000 0.992 76 V HN 1.295 nan 8.190 nan 0.000 0.426 77 G N 3.296 112.122 108.800 0.042 0.000 2.683 77 G HA2 0.339 4.299 3.960 -0.000 0.000 0.260 77 G HA3 0.339 4.299 3.960 -0.000 0.000 0.260 77 G C 0.346 175.265 174.900 0.031 0.000 1.238 77 G CA 0.047 45.170 45.100 0.038 0.000 0.934 77 G HN 0.920 nan 8.290 nan 0.000 0.534 78 S N -1.304 114.412 115.700 0.028 0.000 2.548 78 S HA 0.496 4.966 4.470 -0.000 0.000 0.277 78 S C 1.235 175.849 174.600 0.023 0.000 1.315 78 S CA 0.348 58.562 58.200 0.023 0.000 1.050 78 S CB 1.186 64.398 63.200 0.020 0.000 0.918 78 S HN 2.328 nan 8.310 nan 0.000 0.497 79 G N 1.291 110.103 108.800 0.020 0.000 2.241 79 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 79 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 79 G C 0.099 175.009 174.900 0.017 0.000 0.998 79 G CA -0.184 44.927 45.100 0.018 0.000 0.621 79 G HN 1.230 nan 8.290 nan 0.000 0.519 80 V N 2.112 122.038 119.914 0.020 0.000 2.509 80 V HA 0.327 4.447 4.120 -0.000 0.000 0.297 80 V C 1.513 177.615 176.094 0.014 0.000 1.014 80 V CA 1.698 64.009 62.300 0.019 0.000 1.127 80 V CB 1.009 32.847 31.823 0.025 0.000 0.925 80 V HN 0.433 nan 8.190 nan 0.000 0.480 81 T N 3.826 118.384 114.554 0.007 0.000 2.987 81 T HA 0.045 4.395 4.350 -0.000 0.000 0.248 81 T C 1.866 176.566 174.700 -0.001 0.000 0.997 81 T CA 0.062 62.164 62.100 0.003 0.000 1.013 81 T CB 0.053 68.920 68.868 -0.001 0.000 1.077 81 T HN 0.568 nan 8.240 nan 0.000 0.483 82 R N 1.711 122.206 120.500 -0.008 0.000 2.120 82 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 82 R C 0.553 176.851 176.300 -0.004 0.000 1.123 82 R CA 0.994 57.084 56.100 -0.015 0.000 0.975 82 R CB -0.021 30.259 30.300 -0.034 0.000 0.866 82 R HN 0.389 nan 8.270 nan 0.000 0.446 83 V N -1.499 118.420 119.914 0.008 0.000 2.962 83 V HA 0.502 4.622 4.120 -0.000 0.000 0.313 83 V C -1.049 175.064 176.094 0.032 0.000 1.099 83 V CA -1.234 61.080 62.300 0.022 0.000 0.971 83 V CB 1.937 33.778 31.823 0.030 0.000 1.028 83 V HN 0.215 nan 8.190 nan 0.000 0.430 84 K N 1.044 121.469 120.400 0.041 0.000 2.306 84 K HA 0.613 4.933 4.320 -0.000 0.000 0.236 84 K C -0.257 176.381 176.600 0.063 0.000 1.013 84 K CA -0.674 55.640 56.287 0.045 0.000 0.857 84 K CB 2.381 34.904 32.500 0.038 0.000 1.214 84 K HN 0.887 nan 8.250 nan 0.000 0.449 85 E N -0.324 119.913 120.200 0.061 0.000 2.413 85 E HA 0.083 4.432 4.350 -0.000 0.000 0.263 85 E C 0.473 177.129 176.600 0.093 0.000 1.015 85 E CA 1.426 57.871 56.400 0.075 0.000 0.916 85 E CB 0.088 29.823 29.700 0.057 0.000 0.947 85 E HN 0.849 nan 8.360 nan 0.000 0.440 86 G N 4.014 112.894 108.800 0.133 0.000 2.268 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.240 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.240 86 G C -0.140 174.932 174.900 0.287 0.000 1.010 86 G CA 0.168 45.380 45.100 0.186 0.000 0.618 86 G HN 0.673 nan 8.290 nan 0.000 0.516 87 D N 1.275 121.788 120.400 0.189 0.000 2.493 87 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 87 D C 1.080 177.485 176.300 0.174 0.000 1.142 87 D CA 0.283 54.377 54.000 0.156 0.000 0.872 87 D CB 0.371 41.227 40.800 0.094 0.000 1.173 87 D HN 0.406 nan 8.370 nan 0.000 0.467 88 R N 1.269 121.844 120.500 0.124 0.000 2.288 88 R HA 0.397 4.737 4.340 -0.000 0.000 0.330 88 R C -0.231 176.110 176.300 0.068 0.000 1.069 88 R CA -0.228 55.916 56.100 0.073 0.000 0.941 88 R CB 0.837 31.071 30.300 -0.110 0.000 0.998 88 R HN 0.140 nan 8.270 nan 0.000 0.452 89 V N 1.639 121.619 119.914 0.110 0.000 3.160 89 V HA 0.825 4.945 4.120 -0.000 0.000 0.310 89 V C -0.514 175.641 176.094 0.102 0.000 1.181 89 V CA -0.623 61.727 62.300 0.083 0.000 1.047 89 V CB 2.542 34.407 31.823 0.071 0.000 1.068 89 V HN 0.835 nan 8.190 nan 0.000 0.441 90 G N 2.258 111.111 108.800 0.089 0.000 2.524 90 G HA2 0.673 4.633 3.960 -0.000 0.000 0.310 90 G HA3 0.673 4.633 3.960 -0.000 0.000 0.310 90 G C -1.788 173.177 174.900 0.108 0.000 1.279 90 G CA -0.563 44.600 45.100 0.105 0.000 0.974 90 G HN 0.521 nan 8.290 nan 0.000 0.484 91 I N 3.390 124.039 120.570 0.133 0.000 2.337 91 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 91 I C -1.877 174.369 176.117 0.215 0.000 1.041 91 I CA -2.225 59.169 61.300 0.155 0.000 1.199 91 I CB 1.690 39.797 38.000 0.179 0.000 1.370 91 I HN 0.241 nan 8.210 nan 0.000 0.470 92 P HA -0.025 nan 4.420 nan 0.000 0.282 92 P C 0.893 178.401 177.300 0.348 0.000 1.287 92 P CA -0.517 62.758 63.100 0.292 0.000 0.792 92 P CB 1.125 32.963 31.700 0.230 0.000 1.163 93 W N 0.774 122.159 121.300 0.142 0.000 2.318 93 W HA -0.153 4.507 4.660 -0.000 0.000 0.313 93 W C 0.363 176.900 176.519 0.031 0.000 1.221 93 W CA 0.666 57.997 57.345 -0.023 0.000 1.266 93 W CB -0.449 28.881 29.460 -0.217 0.000 1.150 93 W HN 0.081 nan 8.180 nan 0.000 0.496 94 L N 2.160 123.428 121.223 0.075 0.000 2.448 94 L HA -0.016 4.324 4.340 -0.000 0.000 0.278 94 L C 0.755 177.610 176.870 -0.026 0.000 1.201 94 L CA 0.112 54.918 54.840 -0.056 0.000 1.036 94 L CB -0.538 41.566 42.059 0.076 0.000 1.325 94 L HN 0.117 nan 8.230 nan 0.000 0.441 95 Y N 3.157 123.327 120.300 -0.218 0.000 2.200 95 Y HA -0.026 4.524 4.550 -0.000 0.000 0.290 95 Y C 1.144 176.903 175.900 -0.236 0.000 1.137 95 Y CA 1.532 59.544 58.100 -0.147 0.000 1.163 95 Y CB 0.374 38.733 38.460 -0.168 0.000 0.988 95 Y HN 0.611 nan 8.280 nan 0.000 0.518 96 T N -1.125 113.212 114.554 -0.362 0.000 2.718 96 T HA 0.674 5.024 4.350 -0.000 0.000 0.306 96 T C -2.082 172.157 174.700 -0.769 0.000 1.485 96 T CA -0.244 61.340 62.100 -0.861 0.000 0.997 96 T CB 0.931 69.610 68.868 -0.315 0.000 1.504 96 T HN 0.380 nan 8.240 nan 0.000 0.497 97 A N 0.019 122.334 122.820 -0.841 0.000 2.606 97 A HA 0.580 4.900 4.320 -0.000 0.000 0.293 97 A C 1.521 179.039 177.584 -0.110 0.000 1.082 97 A CA -0.083 51.763 52.037 -0.319 0.000 0.685 97 A CB 0.070 18.973 19.000 -0.162 0.000 1.284 97 A HN 1.662 nan 8.150 nan 0.000 0.408 98 C N -0.591 118.701 119.300 -0.013 0.000 2.435 98 C HA 0.412 4.872 4.460 -0.000 0.000 0.279 98 C C 2.112 177.149 174.990 0.078 0.000 1.321 98 C CA 1.127 60.162 59.018 0.030 0.000 1.752 98 C CB -1.100 26.657 27.740 0.027 0.000 1.959 98 C HN 2.731 nan 8.230 nan 0.000 0.500 99 G N -0.174 108.694 108.800 0.114 0.000 2.205 99 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 99 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 99 G C 0.552 175.500 174.900 0.079 0.000 0.980 99 G CA 0.660 45.838 45.100 0.130 0.000 0.632 99 G HN 1.671 nan 8.290 nan 0.000 0.533 100 C N -0.660 118.676 119.300 0.059 0.000 3.626 100 C HA 0.703 5.163 4.460 -0.000 0.000 0.276 100 C C 1.625 176.628 174.990 0.022 0.000 1.694 100 C CA -0.654 58.386 59.018 0.037 0.000 1.785 100 C CB -1.438 26.319 27.740 0.029 0.000 3.152 100 C HN 1.287 nan 8.230 nan 0.000 0.571 101 C N -0.053 119.263 119.300 0.026 0.000 2.365 101 C HA 0.515 4.975 4.460 -0.000 0.000 0.374 101 C C 2.000 176.958 174.990 -0.052 0.000 1.318 101 C CA 0.171 59.184 59.018 -0.008 0.000 2.239 101 C CB 0.639 28.386 27.740 0.011 0.000 2.144 101 C HN 0.677 nan 8.230 nan 0.000 0.581 102 E N 0.064 120.166 120.200 -0.164 0.000 2.114 102 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 102 E C 1.717 178.160 176.600 -0.263 0.000 1.008 102 E CA 2.487 58.723 56.400 -0.273 0.000 0.810 102 E CB -0.197 29.226 29.700 -0.461 0.000 0.739 102 E HN 0.905 nan 8.360 nan 0.000 0.456 103 H N -1.746 117.370 119.070 0.078 0.000 2.431 103 H HA 0.051 4.607 4.556 -0.000 0.000 0.295 103 H C 2.276 177.705 175.328 0.167 0.000 1.038 103 H CA 0.925 57.060 56.048 0.145 0.000 1.360 103 H CB 0.003 29.851 29.762 0.143 0.000 1.433 103 H HN 0.182 nan 8.280 nan 0.000 0.536 104 C N 0.565 119.984 119.300 0.199 0.000 2.435 104 C HA -0.043 4.417 4.460 -0.000 0.000 0.279 104 C C 2.467 177.523 174.990 0.109 0.000 1.321 104 C CA 0.730 59.841 59.018 0.155 0.000 1.752 104 C CB -0.769 27.049 27.740 0.130 0.000 1.959 104 C HN 0.516 nan 8.230 nan 0.000 0.500 105 L N 0.546 121.817 121.223 0.080 0.000 2.395 105 L HA -0.017 4.323 4.340 -0.000 0.000 0.218 105 L C 2.191 179.105 176.870 0.072 0.000 1.130 105 L CA 1.564 56.438 54.840 0.056 0.000 0.826 105 L CB -0.581 41.495 42.059 0.029 0.000 0.941 105 L HN 0.484 nan 8.230 nan 0.000 0.451 106 T N -4.032 110.594 114.554 0.120 0.000 3.176 106 T HA 0.350 4.699 4.350 -0.000 0.000 0.263 106 T C 1.200 176.030 174.700 0.216 0.000 1.021 106 T CA 0.250 62.448 62.100 0.164 0.000 0.905 106 T CB 0.616 69.599 68.868 0.193 0.000 1.057 106 T HN 0.365 nan 8.240 nan 0.000 0.558 107 G N 0.826 109.699 108.800 0.120 0.000 2.143 107 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 107 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 107 G C -0.137 174.643 174.900 -0.200 0.000 0.991 107 G CA -0.148 44.934 45.100 -0.030 0.000 0.689 107 G HN 0.610 nan 8.290 nan 0.000 0.522 108 W N 1.070 122.419 121.300 0.081 0.000 1.513 108 W HA 0.401 5.061 4.660 0.000 0.000 0.311 108 W C 1.497 178.074 176.519 0.097 0.000 0.821 108 W CA -0.002 57.390 57.345 0.079 0.000 2.622 108 W CB 0.122 29.634 29.460 0.086 0.000 1.907 108 W HN 0.455 nan 8.180 nan 0.000 0.562 109 E N -1.508 118.809 120.200 0.196 0.000 2.273 109 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 109 E C 1.714 178.402 176.600 0.147 0.000 1.002 109 E CA 1.658 58.169 56.400 0.184 0.000 0.828 109 E CB -0.362 29.456 29.700 0.198 0.000 0.747 109 E HN 0.119 nan 8.360 nan 0.000 0.491 110 T N 0.863 115.504 114.554 0.144 0.000 2.881 110 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 110 T C 1.503 176.266 174.700 0.105 0.000 1.068 110 T CA 0.815 62.991 62.100 0.127 0.000 1.131 110 T CB -0.106 68.838 68.868 0.127 0.000 0.871 110 T HN 0.207 nan 8.240 nan 0.000 0.479 111 L N 0.508 121.793 121.223 0.104 0.000 2.667 111 L HA 0.337 4.677 4.340 -0.000 0.000 0.232 111 L C 1.074 177.905 176.870 -0.065 0.000 1.138 111 L CA -0.651 54.142 54.840 -0.079 0.000 0.921 111 L CB -0.156 41.695 42.059 -0.347 0.000 1.180 111 L HN 0.264 nan 8.230 nan 0.000 0.487 112 C N 1.357 120.698 119.300 0.067 0.000 2.633 112 C HA 0.003 4.463 4.460 -0.000 0.000 0.415 112 C C 1.791 176.804 174.990 0.037 0.000 1.393 112 C CA -0.126 58.954 59.018 0.104 0.000 1.700 112 C CB 0.033 27.817 27.740 0.073 0.000 2.541 112 C HN 0.555 nan 8.230 nan 0.000 0.603 113 E N 2.179 122.415 120.200 0.060 0.000 2.358 113 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 113 E C 1.533 178.131 176.600 -0.003 0.000 1.010 113 E CA 0.798 57.210 56.400 0.019 0.000 0.856 113 E CB 0.163 29.885 29.700 0.036 0.000 0.795 113 E HN 0.782 nan 8.360 nan 0.000 0.504 114 S N 1.255 116.954 115.700 -0.001 0.000 2.614 114 S HA 0.005 4.475 4.470 -0.000 0.000 0.230 114 S C 0.304 174.872 174.600 -0.055 0.000 0.952 114 S CA -0.258 57.930 58.200 -0.020 0.000 0.949 114 S CB -0.133 63.063 63.200 -0.007 0.000 0.786 114 S HN 0.292 nan 8.310 nan 0.000 0.478 115 Q N 0.722 120.477 119.800 -0.076 0.000 2.312 115 Q HA 0.445 4.785 4.340 -0.000 0.000 0.236 115 Q C -0.597 175.317 176.000 -0.143 0.000 0.965 115 Q CA -0.621 55.103 55.803 -0.131 0.000 0.894 115 Q CB 0.552 29.203 28.738 -0.146 0.000 1.225 115 Q HN -0.008 nan 8.270 nan 0.000 0.478 116 Q N 1.123 120.829 119.800 -0.156 0.000 2.345 116 Q HA 0.433 4.773 4.340 -0.000 0.000 0.268 116 Q C -1.348 174.482 176.000 -0.283 0.000 1.054 116 Q CA -0.661 55.036 55.803 -0.176 0.000 0.835 116 Q CB 2.105 30.781 28.738 -0.104 0.000 1.339 116 Q HN 0.731 nan 8.270 nan 0.000 0.447 117 N N -0.087 118.352 118.700 -0.434 0.000 2.399 117 N HA 0.308 5.048 4.740 -0.000 0.000 0.280 117 N C -1.174 174.067 175.510 -0.448 0.000 1.008 117 N CA -0.331 52.254 53.050 -0.775 0.000 0.894 117 N CB 1.475 39.001 38.487 -1.603 0.000 1.273 117 N HN 0.271 nan 8.380 nan 0.000 0.486 118 T N 1.201 115.640 114.554 -0.191 0.000 2.908 118 T HA 0.228 4.578 4.350 -0.000 0.000 0.301 118 T C 1.368 176.188 174.700 0.201 0.000 1.019 118 T CA 0.803 62.949 62.100 0.075 0.000 1.152 118 T CB 0.314 69.359 68.868 0.294 0.000 0.966 118 T HN 0.838 nan 8.240 nan 0.000 0.540 119 G N 1.643 110.548 108.800 0.176 0.000 2.198 119 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 119 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 119 G C -0.021 175.070 174.900 0.319 0.000 1.042 119 G CA 0.780 46.047 45.100 0.277 0.000 0.791 119 G HN 0.841 nan 8.290 nan 0.000 0.502 120 Y N -0.912 119.333 120.300 -0.092 0.000 3.331 120 Y HA 0.217 4.767 4.550 -0.000 0.000 0.172 120 Y C 2.193 177.846 175.900 -0.411 0.000 0.942 120 Y CA 1.381 59.279 58.100 -0.337 0.000 1.797 120 Y CB -0.257 38.120 38.460 -0.139 0.000 1.426 120 Y HN 0.557 nan 8.280 nan 0.000 0.316 121 S N -0.252 115.391 115.700 -0.095 0.000 2.556 121 S HA 0.460 4.930 4.470 -0.000 0.000 0.216 121 S C -0.364 174.124 174.600 -0.187 0.000 0.970 121 S CA 0.148 58.263 58.200 -0.143 0.000 0.912 121 S CB 0.349 63.491 63.200 -0.097 0.000 0.790 121 S HN 0.006 nan 8.310 nan 0.000 0.504 122 V N 1.819 121.609 119.914 -0.207 0.000 3.120 122 V HA 0.362 4.482 4.120 -0.000 0.000 0.303 122 V C -1.103 174.919 176.094 -0.119 0.000 1.238 122 V CA -1.301 60.848 62.300 -0.253 0.000 1.008 122 V CB 1.992 33.458 31.823 -0.596 0.000 1.064 122 V HN 0.259 nan 8.190 nan 0.000 0.434 123 N N 1.745 120.412 118.700 -0.054 0.000 2.454 123 N HA 0.273 5.013 4.740 -0.000 0.000 0.254 123 N C 0.303 175.857 175.510 0.074 0.000 1.228 123 N CA 0.766 53.846 53.050 0.050 0.000 0.900 123 N CB 1.663 40.183 38.487 0.054 0.000 1.089 123 N HN 0.976 nan 8.380 nan 0.000 0.449 124 G N -0.024 108.847 108.800 0.117 0.000 2.890 124 G HA2 0.418 4.378 3.960 -0.000 0.000 0.189 124 G HA3 0.418 4.378 3.960 -0.000 0.000 0.189 124 G C 0.732 175.719 174.900 0.146 0.000 1.342 124 G CA -0.222 44.960 45.100 0.137 0.000 1.026 124 G HN 0.473 nan 8.290 nan 0.000 0.579 125 G N -1.450 107.447 108.800 0.161 0.000 3.181 125 G HA2 0.123 4.083 3.960 -0.000 0.000 0.219 125 G HA3 0.123 4.083 3.960 -0.000 0.000 0.219 125 G C 0.128 175.213 174.900 0.308 0.000 1.182 125 G CA -0.278 44.939 45.100 0.195 0.000 0.791 125 G HN 0.469 nan 8.290 nan 0.000 0.537 126 Y N 1.135 121.463 120.300 0.047 0.000 2.994 126 Y HA 0.466 5.016 4.550 -0.000 0.000 0.393 126 Y C 1.011 176.923 175.900 0.019 0.000 1.118 126 Y CA -0.546 57.566 58.100 0.020 0.000 1.906 126 Y CB -0.045 38.421 38.460 0.010 0.000 1.925 126 Y HN 0.304 nan 8.280 nan 0.000 0.446 127 A N -0.206 122.709 122.820 0.158 0.000 2.557 127 A HA 0.366 4.686 4.320 -0.000 0.000 0.292 127 A C 0.189 177.803 177.584 0.050 0.000 1.139 127 A CA -0.795 51.306 52.037 0.106 0.000 0.665 127 A CB 1.066 20.144 19.000 0.130 0.000 1.285 127 A HN 0.392 nan 8.150 nan 0.000 0.433 128 E N -1.100 119.132 120.200 0.054 0.000 2.230 128 E HA 0.096 4.446 4.350 -0.000 0.000 0.192 128 E C -0.849 175.543 176.600 -0.345 0.000 0.987 128 E CA 1.044 57.391 56.400 -0.089 0.000 0.841 128 E CB 0.120 29.843 29.700 0.037 0.000 0.783 128 E HN 0.515 nan 8.360 nan 0.000 0.481 129 Y N -0.782 119.545 120.300 0.045 0.000 2.581 129 Y HA 0.465 5.014 4.550 -0.000 0.000 0.345 129 Y C -0.434 175.508 175.900 0.070 0.000 1.036 129 Y CA -1.127 57.004 58.100 0.052 0.000 1.042 129 Y CB 1.986 40.474 38.460 0.046 0.000 1.289 129 Y HN -0.364 nan 8.280 nan 0.000 0.471 130 V N 2.900 122.947 119.914 0.222 0.000 2.932 130 V HA 0.375 4.495 4.120 -0.000 0.000 0.307 130 V C -0.913 175.298 176.094 0.195 0.000 1.147 130 V CA -1.029 61.383 62.300 0.187 0.000 0.951 130 V CB 2.459 34.380 31.823 0.164 0.000 1.031 130 V HN 0.593 nan 8.190 nan 0.000 0.426 131 L N 3.434 124.775 121.223 0.196 0.000 2.292 131 L HA 0.840 5.180 4.340 -0.000 0.000 0.284 131 L C 0.271 177.329 176.870 0.314 0.000 1.065 131 L CA -0.055 54.909 54.840 0.208 0.000 0.806 131 L CB 1.483 43.647 42.059 0.175 0.000 1.175 131 L HN 0.911 nan 8.230 nan 0.000 0.431 132 A N 2.676 125.627 122.820 0.220 0.000 2.479 132 A HA 0.476 4.796 4.320 -0.000 0.000 0.296 132 A C -1.422 176.112 177.584 -0.083 0.000 1.121 132 A CA -0.629 51.458 52.037 0.083 0.000 0.743 132 A CB 1.693 20.720 19.000 0.044 0.000 1.323 132 A HN 0.587 nan 8.150 nan 0.000 0.415 133 D N 1.032 121.185 120.400 -0.413 0.000 2.347 133 D HA 0.407 5.047 4.640 -0.000 0.000 0.235 133 D C -1.803 174.449 176.300 -0.079 0.000 1.149 133 D CA -1.851 52.023 54.000 -0.211 0.000 0.850 133 D CB 1.369 41.994 40.800 -0.291 0.000 1.061 133 D HN 0.055 nan 8.370 nan 0.000 0.487 134 P HA -0.139 nan 4.420 nan 0.000 0.218 134 P C 0.720 177.998 177.300 -0.036 0.000 1.146 134 P CA 0.899 63.993 63.100 -0.010 0.000 0.820 134 P CB 0.298 32.000 31.700 0.004 0.000 0.778 135 N N -2.360 116.317 118.700 -0.038 0.000 2.457 135 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 135 N C 0.712 175.956 175.510 -0.443 0.000 1.050 135 N CA 0.983 53.916 53.050 -0.194 0.000 0.906 135 N CB -0.179 38.193 38.487 -0.193 0.000 0.968 135 N HN 0.347 nan 8.380 nan 0.000 0.445 136 Y N -0.491 119.750 120.300 -0.100 0.000 2.500 136 Y HA 0.298 4.848 4.550 -0.000 0.000 0.246 136 Y C 0.711 176.568 175.900 -0.071 0.000 1.146 136 Y CA -0.423 57.623 58.100 -0.089 0.000 1.230 136 Y CB 0.438 38.822 38.460 -0.126 0.000 1.214 136 Y HN -0.264 nan 8.280 nan 0.000 0.526 137 V N 0.735 120.659 119.914 0.017 0.000 3.003 137 V HA 0.535 4.655 4.120 -0.000 0.000 0.305 137 V C 0.660 176.767 176.094 0.022 0.000 1.078 137 V CA -0.229 62.086 62.300 0.025 0.000 1.083 137 V CB 1.007 32.838 31.823 0.014 0.000 1.039 137 V HN 0.334 nan 8.190 nan 0.000 0.481 138 G N 5.089 113.916 108.800 0.044 0.000 2.322 138 G HA2 0.517 4.477 3.960 -0.000 0.000 0.309 138 G HA3 0.517 4.477 3.960 -0.000 0.000 0.309 138 G C -0.778 174.137 174.900 0.025 0.000 1.121 138 G CA -0.581 44.540 45.100 0.035 0.000 0.886 138 G HN 0.574 nan 8.290 nan 0.000 0.447 139 I N 2.912 123.485 120.570 0.006 0.000 2.347 139 I HA 0.113 4.283 4.170 -0.000 0.000 0.294 139 I C 0.683 176.794 176.117 -0.011 0.000 1.090 139 I CA 0.082 61.381 61.300 -0.001 0.000 1.314 139 I CB 0.644 38.637 38.000 -0.012 0.000 1.423 139 I HN 0.234 nan 8.210 nan 0.000 0.503 140 L N 8.506 129.718 121.223 -0.019 0.000 2.436 140 L HA 0.378 4.717 4.340 -0.000 0.000 0.265 140 L C -1.779 175.047 176.870 -0.073 0.000 1.168 140 L CA -1.777 53.033 54.840 -0.050 0.000 0.815 140 L CB -0.021 41.987 42.059 -0.086 0.000 1.109 140 L HN 0.411 nan 8.230 nan 0.000 0.462 141 P HA 0.135 nan 4.420 nan 0.000 0.276 141 P C -0.398 176.834 177.300 -0.114 0.000 1.230 141 P CA -0.433 62.617 63.100 -0.083 0.000 0.776 141 P CB 1.127 32.782 31.700 -0.075 0.000 0.888 142 K N 1.978 122.321 120.400 -0.095 0.000 2.097 142 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 142 K C 1.542 178.076 176.600 -0.109 0.000 1.049 142 K CA 1.537 57.764 56.287 -0.100 0.000 0.933 142 K CB -0.235 32.228 32.500 -0.062 0.000 0.717 142 K HN 0.559 nan 8.250 nan 0.000 0.442 143 N N 0.601 119.246 118.700 -0.092 0.000 2.515 143 N HA -0.046 4.694 4.740 -0.000 0.000 0.191 143 N C -0.318 175.136 175.510 -0.094 0.000 1.182 143 N CA 0.337 53.338 53.050 -0.082 0.000 0.879 143 N CB 0.172 38.620 38.487 -0.065 0.000 0.984 143 N HN -0.114 nan 8.380 nan 0.000 0.453 144 V N 0.765 120.602 119.914 -0.128 0.000 2.540 144 V HA 0.245 4.365 4.120 -0.000 0.000 0.302 144 V C 0.075 176.047 176.094 -0.203 0.000 1.035 144 V CA -1.104 61.119 62.300 -0.129 0.000 0.873 144 V CB 2.035 33.795 31.823 -0.105 0.000 0.992 144 V HN 0.069 nan 8.190 nan 0.000 0.428 145 E N 2.773 122.882 120.200 -0.153 0.000 2.383 145 E HA 0.211 4.561 4.350 -0.000 0.000 0.264 145 E C 0.277 176.786 176.600 -0.152 0.000 1.050 145 E CA -0.153 56.142 56.400 -0.175 0.000 0.896 145 E CB 0.818 30.493 29.700 -0.042 0.000 0.982 145 E HN 0.582 nan 8.360 nan 0.000 0.424 146 F N 1.408 121.327 119.950 -0.051 0.000 2.087 146 F HA -0.329 4.198 4.527 -0.000 0.000 0.299 146 F C 2.431 178.215 175.800 -0.026 0.000 1.100 146 F CA 1.593 59.558 58.000 -0.059 0.000 1.226 146 F CB -0.427 38.521 39.000 -0.086 0.000 0.983 146 F HN 0.603 nan 8.300 nan 0.000 0.479 147 A N -0.305 122.621 122.820 0.176 0.000 1.940 147 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 147 A C 2.068 179.691 177.584 0.066 0.000 1.176 147 A CA 1.964 54.063 52.037 0.102 0.000 0.631 147 A CB -0.657 18.390 19.000 0.077 0.000 0.814 147 A HN 0.502 nan 8.150 nan 0.000 0.446 148 E N -0.433 119.792 120.200 0.041 0.000 2.051 148 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 148 E C 1.715 178.331 176.600 0.026 0.000 0.979 148 E CA 1.304 57.717 56.400 0.021 0.000 0.803 148 E CB -0.316 29.381 29.700 -0.006 0.000 0.761 148 E HN 0.792 nan 8.360 nan 0.000 0.451 149 I N -0.044 120.535 120.570 0.015 0.000 3.111 149 I HA 0.059 4.229 4.170 -0.000 0.000 0.272 149 I C 2.167 178.323 176.117 0.066 0.000 1.268 149 I CA 0.498 61.814 61.300 0.026 0.000 1.467 149 I CB -0.671 37.324 38.000 -0.008 0.000 1.087 149 I HN -0.107 nan 8.210 nan 0.000 0.467 150 A N 2.081 124.952 122.820 0.085 0.000 1.884 150 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 150 A C 0.520 178.167 177.584 0.104 0.000 1.197 150 A CA 2.242 54.342 52.037 0.104 0.000 0.637 150 A CB -2.205 16.856 19.000 0.102 0.000 0.827 150 A HN 0.388 nan 8.150 nan 0.000 0.450 151 P HA -0.149 nan 4.420 nan 0.000 0.216 151 P C 1.067 178.436 177.300 0.115 0.000 1.150 151 P CA 1.035 64.201 63.100 0.111 0.000 0.843 151 P CB -0.148 31.620 31.700 0.113 0.000 0.787 152 I N -1.267 119.368 120.570 0.109 0.000 2.335 152 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 152 I C 2.079 178.262 176.117 0.111 0.000 1.129 152 I CA 1.187 62.557 61.300 0.117 0.000 1.402 152 I CB -1.139 36.929 38.000 0.113 0.000 1.069 152 I HN -0.059 nan 8.210 nan 0.000 0.424 153 L N -1.104 120.192 121.223 0.122 0.000 2.349 153 L HA -0.264 4.076 4.340 -0.000 0.000 0.220 153 L C 2.043 179.025 176.870 0.187 0.000 1.130 153 L CA 1.540 56.468 54.840 0.147 0.000 0.791 153 L CB -0.971 41.183 42.059 0.159 0.000 0.918 153 L HN 0.527 nan 8.230 nan 0.000 0.444 154 C N -2.835 116.569 119.300 0.174 0.000 3.193 154 C HA 0.312 4.772 4.460 -0.000 0.000 0.411 154 C C 2.769 177.825 174.990 0.109 0.000 1.682 154 C CA 0.487 59.618 59.018 0.187 0.000 2.131 154 C CB -0.421 27.512 27.740 0.322 0.000 2.471 154 C HN 0.388 nan 8.230 nan 0.000 0.546 155 A N 0.911 123.800 122.820 0.115 0.000 1.940 155 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 155 A C 2.157 179.765 177.584 0.039 0.000 1.176 155 A CA 2.703 54.790 52.037 0.083 0.000 0.631 155 A CB -1.382 17.686 19.000 0.114 0.000 0.814 155 A HN 0.891 nan 8.150 nan 0.000 0.446 156 G N -0.119 108.716 108.800 0.059 0.000 2.464 156 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.214 156 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.214 156 G C 1.638 176.429 174.900 -0.182 0.000 1.218 156 G CA 2.136 47.252 45.100 0.027 0.000 0.794 156 G HN 0.904 nan 8.290 nan 0.000 0.542 157 V N -0.909 118.969 119.914 -0.060 0.000 2.332 157 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 157 V C 2.698 178.756 176.094 -0.059 0.000 1.055 157 V CA 2.658 64.937 62.300 -0.035 0.000 1.038 157 V CB -1.597 30.250 31.823 0.041 0.000 0.651 157 V HN 0.289 nan 8.190 nan 0.000 0.450 158 T N 0.341 114.865 114.554 -0.050 0.000 2.652 158 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 158 T C 2.008 176.643 174.700 -0.109 0.000 1.039 158 T CA 2.036 64.096 62.100 -0.067 0.000 1.153 158 T CB -0.454 68.384 68.868 -0.050 0.000 0.863 158 T HN 0.314 nan 8.240 nan 0.000 0.428 159 V N 0.396 120.234 119.914 -0.127 0.000 2.343 159 V HA -0.146 3.973 4.120 -0.000 0.000 0.247 159 V C 2.062 178.013 176.094 -0.239 0.000 1.051 159 V CA 1.662 63.876 62.300 -0.145 0.000 1.036 159 V CB -0.570 31.194 31.823 -0.099 0.000 0.654 159 V HN 0.572 nan 8.190 nan 0.000 0.451 160 Y N 1.663 121.615 120.300 -0.579 0.000 2.145 160 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 160 Y C 2.464 178.162 175.900 -0.336 0.000 1.145 160 Y CA 2.447 60.142 58.100 -0.676 0.000 1.148 160 Y CB -0.391 37.470 38.460 -0.997 0.000 0.981 160 Y HN 0.212 nan 8.280 nan 0.000 0.507 161 K N 0.407 120.557 120.400 -0.418 0.000 2.097 161 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 161 K C 2.305 178.746 176.600 -0.265 0.000 1.050 161 K CA 1.661 57.715 56.287 -0.389 0.000 0.938 161 K CB -1.139 31.241 32.500 -0.199 0.000 0.718 161 K HN 0.412 nan 8.250 nan 0.000 0.442 162 G N 0.767 109.452 108.800 -0.191 0.000 2.418 162 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 162 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 162 G C 1.536 176.360 174.900 -0.128 0.000 1.158 162 G CA 0.921 45.947 45.100 -0.122 0.000 0.771 162 G HN 0.308 nan 8.290 nan 0.000 0.545 163 L N -0.059 121.061 121.223 -0.172 0.000 2.083 163 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 163 L C 2.976 179.744 176.870 -0.169 0.000 1.083 163 L CA 1.161 55.916 54.840 -0.143 0.000 0.752 163 L CB -0.229 41.749 42.059 -0.136 0.000 0.899 163 L HN 0.173 nan 8.230 nan 0.000 0.433 164 K N -0.550 119.682 120.400 -0.281 0.000 2.097 164 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 164 K C 2.096 178.619 176.600 -0.128 0.000 1.049 164 K CA 0.899 57.040 56.287 -0.244 0.000 0.933 164 K CB -0.092 32.187 32.500 -0.369 0.000 0.717 164 K HN 0.281 nan 8.250 nan 0.000 0.442 165 Q N 0.026 119.764 119.800 -0.102 0.000 2.291 165 Q HA -0.094 4.246 4.340 -0.000 0.000 0.205 165 Q C 2.015 177.998 176.000 -0.029 0.000 0.970 165 Q CA 1.638 57.422 55.803 -0.032 0.000 0.876 165 Q CB -0.295 28.440 28.738 -0.005 0.000 0.935 165 Q HN 0.511 nan 8.270 nan 0.000 0.455 166 T N -2.301 112.231 114.554 -0.037 0.000 3.023 166 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 166 T C 0.780 175.470 174.700 -0.018 0.000 1.093 166 T CA 0.494 62.586 62.100 -0.013 0.000 1.129 166 T CB 0.052 68.923 68.868 0.004 0.000 0.899 166 T HN 0.178 nan 8.240 nan 0.000 0.491 167 N N 1.173 119.852 118.700 -0.035 0.000 2.741 167 N HA -0.133 4.607 4.740 -0.000 0.000 0.251 167 N C 0.092 175.590 175.510 -0.019 0.000 1.112 167 N CA 0.833 53.861 53.050 -0.037 0.000 0.750 167 N CB -1.704 36.753 38.487 -0.050 0.000 1.119 167 N HN 0.888 nan 8.380 nan 0.000 0.561 168 A N 0.659 123.475 122.820 -0.005 0.000 2.450 168 A HA 0.402 4.721 4.320 -0.000 0.000 0.255 168 A C 0.826 178.385 177.584 -0.042 0.000 1.096 168 A CA -0.007 52.033 52.037 0.005 0.000 0.778 168 A CB 0.501 19.526 19.000 0.043 0.000 1.031 168 A HN 0.263 nan 8.150 nan 0.000 0.494 169 R N 2.681 123.138 120.500 -0.072 0.000 2.549 169 R HA 0.440 4.780 4.340 -0.000 0.000 0.267 169 R C -2.494 173.739 176.300 -0.111 0.000 1.045 169 R CA -1.951 54.102 56.100 -0.078 0.000 1.115 169 R CB 0.321 30.579 30.300 -0.070 0.000 1.121 169 R HN 0.494 nan 8.270 nan 0.000 0.543 170 P HA -0.093 nan 4.420 nan 0.000 0.265 170 P C 0.506 177.711 177.300 -0.157 0.000 1.187 170 P CA 0.861 63.883 63.100 -0.130 0.000 0.766 170 P CB 0.543 32.190 31.700 -0.090 0.000 0.820 171 G N 1.213 109.870 108.800 -0.238 0.000 2.217 171 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.246 171 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.246 171 G C 0.190 175.013 174.900 -0.128 0.000 0.990 171 G CA -0.088 44.903 45.100 -0.182 0.000 0.627 171 G HN 0.593 nan 8.290 nan 0.000 0.522 172 Q N -1.406 118.262 119.800 -0.219 0.000 2.166 172 Q HA 0.609 4.949 4.340 -0.000 0.000 0.226 172 Q C -0.563 175.405 176.000 -0.053 0.000 0.989 172 Q CA -0.857 54.787 55.803 -0.264 0.000 0.966 172 Q CB 0.969 29.367 28.738 -0.566 0.000 1.173 172 Q HN 0.330 nan 8.270 nan 0.000 0.509 173 W N 0.239 121.690 121.300 0.251 0.000 2.570 173 W HA 0.567 5.227 4.660 -0.000 0.000 0.337 173 W C -0.898 175.739 176.519 0.198 0.000 1.067 173 W CA -0.457 57.053 57.345 0.274 0.000 1.229 173 W CB 1.372 31.001 29.460 0.281 0.000 1.355 173 W HN 0.201 nan 8.180 nan 0.000 0.555 174 V N 3.210 123.352 119.914 0.379 0.000 2.577 174 V HA 0.810 4.930 4.120 -0.000 0.000 0.303 174 V C -0.815 175.424 176.094 0.242 0.000 1.042 174 V CA -0.884 61.558 62.300 0.236 0.000 0.872 174 V CB 1.238 33.134 31.823 0.121 0.000 0.998 174 V HN 0.608 nan 8.190 nan 0.000 0.423 175 A N 7.721 130.645 122.820 0.173 0.000 2.260 175 A HA 0.769 5.089 4.320 -0.000 0.000 0.308 175 A C -0.415 177.224 177.584 0.092 0.000 1.254 175 A CA -0.430 51.687 52.037 0.132 0.000 0.874 175 A CB 0.255 19.300 19.000 0.075 0.000 1.153 175 A HN 0.832 nan 8.150 nan 0.000 0.527 176 I N 2.906 123.532 120.570 0.093 0.000 2.307 176 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 176 I C 0.696 176.851 176.117 0.063 0.000 1.054 176 I CA -0.138 61.204 61.300 0.071 0.000 1.218 176 I CB 1.540 39.585 38.000 0.075 0.000 1.398 176 I HN 0.586 nan 8.210 nan 0.000 0.475 177 S N 5.817 121.547 115.700 0.049 0.000 2.405 177 S HA 0.578 5.048 4.470 -0.000 0.000 0.291 177 S C 0.314 174.944 174.600 0.050 0.000 1.137 177 S CA 0.092 58.320 58.200 0.046 0.000 1.061 177 S CB -0.034 63.188 63.200 0.038 0.000 1.001 177 S HN 1.027 nan 8.310 nan 0.000 0.507 178 G N 4.602 113.436 108.800 0.057 0.000 3.251 178 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.680 178 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.680 178 G C -0.725 174.220 174.900 0.075 0.000 1.129 178 G CA -0.648 44.489 45.100 0.061 0.000 0.994 178 G HN 0.739 nan 8.290 nan 0.000 0.450 179 I N 3.394 124.015 120.570 0.085 0.000 2.541 179 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 179 I C 1.373 177.566 176.117 0.126 0.000 1.137 179 I CA 0.719 62.086 61.300 0.111 0.000 1.256 179 I CB 0.487 38.551 38.000 0.106 0.000 1.648 179 I HN 0.672 nan 8.210 nan 0.000 0.570 180 G N 0.770 109.651 108.800 0.135 0.000 3.271 180 G HA2 0.426 4.386 3.960 -0.000 0.000 0.174 180 G HA3 0.426 4.386 3.960 -0.000 0.000 0.174 180 G C 1.160 176.195 174.900 0.224 0.000 1.385 180 G CA 0.171 45.349 45.100 0.131 0.000 0.979 180 G HN 0.350 nan 8.290 nan 0.000 0.610 181 G N -0.144 108.771 108.800 0.192 0.000 2.491 181 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 181 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 181 G C 1.682 176.761 174.900 0.297 0.000 1.180 181 G CA 1.282 46.530 45.100 0.248 0.000 0.774 181 G HN 0.268 nan 8.290 nan 0.000 0.562 182 L N 1.097 122.428 121.223 0.181 0.000 2.162 182 L HA 0.256 4.596 4.340 -0.000 0.000 0.205 182 L C 3.099 180.021 176.870 0.087 0.000 1.086 182 L CA 1.423 56.327 54.840 0.105 0.000 0.778 182 L CB -0.989 41.108 42.059 0.063 0.000 0.928 182 L HN 0.245 nan 8.230 nan 0.000 0.446 183 G N -0.432 108.443 108.800 0.125 0.000 2.446 183 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 183 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 183 G C 1.537 176.509 174.900 0.119 0.000 1.168 183 G CA 1.167 46.334 45.100 0.111 0.000 0.771 183 G HN 0.617 nan 8.290 nan 0.000 0.551 184 H N -0.154 118.953 119.070 0.061 0.000 2.495 184 H HA 0.098 4.654 4.556 -0.000 0.000 0.287 184 H C 2.247 177.611 175.328 0.059 0.000 1.033 184 H CA 1.261 57.342 56.048 0.054 0.000 1.307 184 H CB -0.642 29.146 29.762 0.043 0.000 1.401 184 H HN 0.238 nan 8.280 nan 0.000 0.555 185 V N 0.928 120.513 119.914 -0.548 0.000 3.052 185 V HA 0.218 4.337 4.120 -0.000 0.000 0.254 185 V C 2.540 178.647 176.094 0.022 0.000 1.100 185 V CA 1.118 63.211 62.300 -0.345 0.000 1.112 185 V CB -0.731 30.933 31.823 -0.266 0.000 0.738 185 V HN 0.565 nan 8.190 nan 0.000 0.469 186 A N -0.285 122.556 122.820 0.034 0.000 2.014 186 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 186 A C 2.221 179.851 177.584 0.077 0.000 1.163 186 A CA 1.788 53.878 52.037 0.089 0.000 0.652 186 A CB -0.498 18.528 19.000 0.043 0.000 0.808 186 A HN 0.430 nan 8.150 nan 0.000 0.449 187 V N 0.020 119.960 119.914 0.042 0.000 2.515 187 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 187 V C 2.557 178.652 176.094 0.002 0.000 1.058 187 V CA 2.175 64.496 62.300 0.034 0.000 1.064 187 V CB -0.822 31.028 31.823 0.045 0.000 0.675 187 V HN 0.652 nan 8.190 nan 0.000 0.461 188 Q N -1.440 118.338 119.800 -0.036 0.000 2.096 188 Q HA -0.140 4.200 4.340 -0.000 0.000 0.197 188 Q C 2.193 178.098 176.000 -0.158 0.000 0.964 188 Q CA 1.696 57.430 55.803 -0.114 0.000 0.838 188 Q CB -0.221 28.400 28.738 -0.195 0.000 0.906 188 Q HN 0.674 nan 8.270 nan 0.000 0.444 189 Y N 0.666 120.894 120.300 -0.120 0.000 2.163 189 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 189 Y C 2.528 178.346 175.900 -0.137 0.000 1.136 189 Y CA 1.097 59.081 58.100 -0.193 0.000 1.147 189 Y CB -0.361 37.989 38.460 -0.183 0.000 0.987 189 Y HN 0.144 nan 8.280 nan 0.000 0.509 190 A N 0.002 122.863 122.820 0.068 0.000 1.908 190 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 190 A C 2.134 179.698 177.584 -0.035 0.000 1.181 190 A CA 1.966 54.009 52.037 0.010 0.000 0.627 190 A CB -0.549 18.459 19.000 0.014 0.000 0.818 190 A HN 0.274 nan 8.150 nan 0.000 0.445 191 R N -0.181 120.295 120.500 -0.040 0.000 2.070 191 R HA -0.017 4.323 4.340 -0.000 0.000 0.233 191 R C 2.253 178.525 176.300 -0.047 0.000 1.137 191 R CA 1.717 57.779 56.100 -0.064 0.000 0.945 191 R CB -1.053 29.215 30.300 -0.053 0.000 0.845 191 R HN 0.457 nan 8.270 nan 0.000 0.430 192 A N -0.640 122.172 122.820 -0.014 0.000 2.216 192 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 192 A C 1.527 179.191 177.584 0.134 0.000 1.160 192 A CA 1.064 53.148 52.037 0.078 0.000 0.725 192 A CB -0.386 18.715 19.000 0.169 0.000 0.784 192 A HN 0.293 nan 8.150 nan 0.000 0.472 193 M N -1.143 118.490 119.600 0.055 0.000 2.475 193 M HA 0.236 4.716 4.480 -0.000 0.000 0.261 193 M C 1.146 177.432 176.300 -0.023 0.000 1.177 193 M CA 0.629 55.964 55.300 0.058 0.000 0.979 193 M CB 0.459 33.082 32.600 0.039 0.000 1.482 193 M HN 0.515 nan 8.290 nan 0.000 0.484 194 G N 1.400 110.158 108.800 -0.069 0.000 2.153 194 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 194 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 194 G C -0.111 174.622 174.900 -0.279 0.000 0.994 194 G CA -0.033 44.974 45.100 -0.156 0.000 0.698 194 G HN 0.439 nan 8.290 nan 0.000 0.521 195 L N 0.800 121.872 121.223 -0.252 0.000 2.343 195 L HA 0.505 4.844 4.340 -0.000 0.000 0.275 195 L C 0.583 177.185 176.870 -0.446 0.000 1.056 195 L CA -1.278 53.374 54.840 -0.313 0.000 0.804 195 L CB 0.970 42.945 42.059 -0.141 0.000 1.203 195 L HN 0.096 nan 8.230 nan 0.000 0.440 196 H N 1.997 120.770 119.070 -0.494 0.000 2.580 196 H HA 0.300 4.856 4.556 -0.000 0.000 0.322 196 H C -0.564 174.456 175.328 -0.513 0.000 1.082 196 H CA -0.292 55.245 56.048 -0.852 0.000 1.383 196 H CB 1.805 30.346 29.762 -2.036 0.000 1.450 196 H HN 0.179 nan 8.280 nan 0.000 0.505 197 V N 2.334 122.177 119.914 -0.119 0.000 2.435 197 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 197 V C 0.248 176.573 176.094 0.385 0.000 1.030 197 V CA -0.860 61.530 62.300 0.150 0.000 0.881 197 V CB 1.498 33.370 31.823 0.081 0.000 0.983 197 V HN 0.893 nan 8.190 nan 0.000 0.445 198 A N 3.951 127.024 122.820 0.421 0.000 2.291 198 A HA 0.857 5.177 4.320 -0.000 0.000 0.311 198 A C 0.051 177.742 177.584 0.179 0.000 1.224 198 A CA -0.388 51.843 52.037 0.323 0.000 0.821 198 A CB 0.913 20.058 19.000 0.241 0.000 1.172 198 A HN 1.215 nan 8.150 nan 0.000 0.494 199 A N 2.826 125.729 122.820 0.139 0.000 2.274 199 A HA 0.718 5.038 4.320 -0.000 0.000 0.309 199 A C -0.642 176.988 177.584 0.076 0.000 1.226 199 A CA -0.245 51.853 52.037 0.101 0.000 0.853 199 A CB -0.011 19.047 19.000 0.096 0.000 1.146 199 A HN 0.675 nan 8.150 nan 0.000 0.518 200 I N 2.367 122.976 120.570 0.066 0.000 2.465 200 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 200 I C -0.008 176.140 176.117 0.052 0.000 1.014 200 I CA 0.102 61.432 61.300 0.051 0.000 1.093 200 I CB 1.913 39.937 38.000 0.040 0.000 1.267 200 I HN 0.749 nan 8.210 nan 0.000 0.431 201 D N 3.679 124.107 120.400 0.048 0.000 2.838 201 D HA 0.445 5.085 4.640 -0.000 0.000 0.334 201 D C -0.538 175.788 176.300 0.043 0.000 1.315 201 D CA -0.313 53.716 54.000 0.049 0.000 0.917 201 D CB 1.891 42.724 40.800 0.054 0.000 1.435 201 D HN 0.455 nan 8.370 nan 0.000 0.517 202 I N -1.417 119.179 120.570 0.043 0.000 3.966 202 I HA 0.467 4.637 4.170 -0.000 0.000 0.324 202 I C -0.480 175.658 176.117 0.036 0.000 1.517 202 I CA -0.283 61.040 61.300 0.039 0.000 1.117 202 I CB 0.790 38.815 38.000 0.041 0.000 1.190 202 I HN -0.048 nan 8.210 nan 0.000 0.466 203 D N 1.088 121.511 120.400 0.037 0.000 2.736 203 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 203 D C 0.363 176.684 176.300 0.034 0.000 1.304 203 D CA -0.267 53.754 54.000 0.034 0.000 0.934 203 D CB 1.839 42.661 40.800 0.036 0.000 1.382 203 D HN -0.006 nan 8.370 nan 0.000 0.571 204 D N 2.512 122.930 120.400 0.030 0.000 2.178 204 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 204 D C 1.707 178.026 176.300 0.032 0.000 0.980 204 D CA 1.129 55.147 54.000 0.030 0.000 0.842 204 D CB 0.211 41.026 40.800 0.026 0.000 0.948 204 D HN 0.546 nan 8.370 nan 0.000 0.472 205 A N 1.334 124.172 122.820 0.030 0.000 1.877 205 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 205 A C 2.124 179.730 177.584 0.036 0.000 1.186 205 A CA 1.470 53.525 52.037 0.030 0.000 0.620 205 A CB -0.349 18.667 19.000 0.026 0.000 0.822 205 A HN 0.139 nan 8.150 nan 0.000 0.443 206 K N -0.975 119.449 120.400 0.039 0.000 2.097 206 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 206 K C 1.707 178.340 176.600 0.056 0.000 1.050 206 K CA 1.061 57.376 56.287 0.047 0.000 0.938 206 K CB -0.261 32.269 32.500 0.050 0.000 0.718 206 K HN 0.284 nan 8.250 nan 0.000 0.442 207 L N 1.281 122.534 121.223 0.051 0.000 2.141 207 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 207 L C 2.262 179.164 176.870 0.053 0.000 1.094 207 L CA 1.668 56.541 54.840 0.054 0.000 0.763 207 L CB -0.517 41.571 42.059 0.048 0.000 0.908 207 L HN 0.128 nan 8.230 nan 0.000 0.437 208 E N -0.372 119.856 120.200 0.046 0.000 2.072 208 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 208 E C 2.112 178.741 176.600 0.048 0.000 0.985 208 E CA 1.107 57.533 56.400 0.043 0.000 0.801 208 E CB -0.455 29.267 29.700 0.036 0.000 0.750 208 E HN 0.276 nan 8.360 nan 0.000 0.452 209 L N 0.347 121.601 121.223 0.052 0.000 2.083 209 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 209 L C 2.180 179.093 176.870 0.072 0.000 1.083 209 L CA 2.252 57.128 54.840 0.060 0.000 0.752 209 L CB -1.049 41.046 42.059 0.059 0.000 0.899 209 L HN 0.161 nan 8.230 nan 0.000 0.433 210 A N -0.332 122.534 122.820 0.076 0.000 1.908 210 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 210 A C 2.459 180.084 177.584 0.069 0.000 1.181 210 A CA 1.987 54.073 52.037 0.080 0.000 0.627 210 A CB -0.578 18.471 19.000 0.083 0.000 0.818 210 A HN 0.523 nan 8.150 nan 0.000 0.445 211 R N -0.428 120.109 120.500 0.063 0.000 2.092 211 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 211 R C 2.145 178.473 176.300 0.047 0.000 1.119 211 R CA 1.499 57.633 56.100 0.057 0.000 0.970 211 R CB -0.226 30.106 30.300 0.053 0.000 0.864 211 R HN 0.522 nan 8.270 nan 0.000 0.440 212 K N 0.491 120.918 120.400 0.045 0.000 2.147 212 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 212 K C 1.790 178.410 176.600 0.033 0.000 1.049 212 K CA 1.012 57.321 56.287 0.037 0.000 0.936 212 K CB -0.000 32.523 32.500 0.038 0.000 0.722 212 K HN 0.191 nan 8.250 nan 0.000 0.446 213 L N -0.839 120.408 121.223 0.041 0.000 2.554 213 L HA 0.086 4.426 4.340 -0.000 0.000 0.226 213 L C 1.303 178.183 176.870 0.017 0.000 1.137 213 L CA 0.542 55.399 54.840 0.030 0.000 0.863 213 L CB 0.203 42.289 42.059 0.045 0.000 0.985 213 L HN 0.480 nan 8.230 nan 0.000 0.451 214 G N -0.658 108.157 108.800 0.026 0.000 2.318 214 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.172 214 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.172 214 G C 0.374 175.295 174.900 0.036 0.000 1.002 214 G CA -0.235 44.876 45.100 0.019 0.000 0.697 214 G HN 0.337 nan 8.290 nan 0.000 0.483 215 A N 1.045 123.901 122.820 0.059 0.000 2.520 215 A HA 0.601 4.921 4.320 -0.000 0.000 0.245 215 A C 1.510 179.162 177.584 0.113 0.000 1.072 215 A CA 1.331 53.425 52.037 0.095 0.000 0.761 215 A CB 0.356 19.420 19.000 0.106 0.000 1.004 215 A HN 1.505 nan 8.150 nan 0.000 0.499 216 S N 1.493 117.292 115.700 0.164 0.000 2.524 216 S HA 0.323 4.793 4.470 -0.000 0.000 0.215 216 S C 0.035 174.771 174.600 0.228 0.000 0.986 216 S CA 0.003 58.312 58.200 0.182 0.000 0.911 216 S CB -0.151 63.157 63.200 0.180 0.000 0.805 216 S HN 0.795 nan 8.310 nan 0.000 0.501 217 L N 1.393 122.774 121.223 0.262 0.000 2.410 217 L HA 0.722 5.062 4.340 -0.000 0.000 0.270 217 L C -1.182 175.764 176.870 0.126 0.000 0.983 217 L CA 0.087 55.032 54.840 0.175 0.000 0.822 217 L CB 2.019 44.165 42.059 0.144 0.000 1.285 217 L HN 0.015 nan 8.230 nan 0.000 0.409 218 T N 3.874 118.475 114.554 0.077 0.000 2.876 218 T HA 0.832 5.182 4.350 -0.000 0.000 0.289 218 T C -1.446 173.277 174.700 0.039 0.000 1.014 218 T CA -0.387 61.750 62.100 0.063 0.000 0.986 218 T CB 1.719 70.623 68.868 0.060 0.000 1.021 218 T HN 0.389 nan 8.240 nan 0.000 0.458 219 V N 3.993 123.929 119.914 0.037 0.000 2.655 219 V HA 0.454 4.574 4.120 -0.000 0.000 0.301 219 V C -0.500 175.610 176.094 0.027 0.000 1.082 219 V CA -1.161 61.153 62.300 0.023 0.000 0.899 219 V CB 2.026 33.856 31.823 0.012 0.000 1.014 219 V HN 0.802 nan 8.190 nan 0.000 0.429 220 N N 3.089 121.804 118.700 0.024 0.000 2.420 220 N HA 0.327 5.067 4.740 -0.000 0.000 0.249 220 N C 0.970 176.493 175.510 0.022 0.000 1.033 220 N CA 0.298 53.363 53.050 0.026 0.000 0.944 220 N CB 2.096 40.598 38.487 0.024 0.000 1.113 220 N HN 0.850 nan 8.380 nan 0.000 0.502 221 A N 4.238 127.073 122.820 0.025 0.000 2.125 221 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 221 A C 2.051 179.648 177.584 0.022 0.000 1.156 221 A CA 1.058 53.109 52.037 0.023 0.000 0.671 221 A CB -0.062 18.955 19.000 0.029 0.000 0.794 221 A HN 0.748 nan 8.150 nan 0.000 0.459 222 R N -1.278 119.236 120.500 0.023 0.000 2.210 222 R HA 0.060 4.400 4.340 -0.000 0.000 0.203 222 R C 2.001 178.311 176.300 0.017 0.000 1.010 222 R CA 0.913 57.026 56.100 0.022 0.000 1.008 222 R CB 0.014 30.329 30.300 0.024 0.000 0.923 222 R HN 0.665 nan 8.270 nan 0.000 0.469 223 Q N -0.340 119.469 119.800 0.016 0.000 2.349 223 Q HA 0.016 4.355 4.340 -0.000 0.000 0.209 223 Q C -0.307 175.698 176.000 0.009 0.000 0.920 223 Q CA 0.581 56.392 55.803 0.012 0.000 0.901 223 Q CB 0.809 29.554 28.738 0.013 0.000 1.021 223 Q HN 0.318 nan 8.270 nan 0.000 0.519 224 E N -0.098 120.107 120.200 0.008 0.000 2.412 224 E HA 0.245 4.595 4.350 -0.000 0.000 0.279 224 E C -1.581 175.020 176.600 0.001 0.000 0.984 224 E CA -0.902 55.500 56.400 0.003 0.000 0.788 224 E CB 0.984 30.684 29.700 -0.001 0.000 1.277 224 E HN -0.233 nan 8.360 nan 0.000 0.455 225 D N 2.005 122.403 120.400 -0.003 0.000 2.346 225 D HA 0.141 4.781 4.640 -0.000 0.000 0.260 225 D C -1.647 174.645 176.300 -0.013 0.000 1.252 225 D CA -2.109 51.887 54.000 -0.006 0.000 0.895 225 D CB 1.326 42.120 40.800 -0.009 0.000 1.097 225 D HN 0.164 nan 8.370 nan 0.000 0.489 226 P HA -0.165 nan 4.420 nan 0.000 0.215 226 P C 1.557 178.837 177.300 -0.033 0.000 1.157 226 P CA 0.485 63.575 63.100 -0.017 0.000 0.868 226 P CB 0.228 31.924 31.700 -0.007 0.000 0.788 227 V N 1.447 121.342 119.914 -0.032 0.000 2.231 227 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 227 V C 2.462 178.526 176.094 -0.049 0.000 1.054 227 V CA 2.555 64.830 62.300 -0.043 0.000 1.015 227 V CB -1.618 30.183 31.823 -0.037 0.000 0.638 227 V HN 0.331 nan 8.190 nan 0.000 0.444 228 E N 0.884 121.059 120.200 -0.041 0.000 2.285 228 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 228 E C 2.089 178.656 176.600 -0.055 0.000 0.997 228 E CA 1.075 57.448 56.400 -0.045 0.000 0.845 228 E CB -0.319 29.362 29.700 -0.033 0.000 0.782 228 E HN 0.525 nan 8.360 nan 0.000 0.491 229 A N 1.994 124.782 122.820 -0.053 0.000 1.873 229 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 229 A C 2.245 179.770 177.584 -0.097 0.000 1.186 229 A CA 1.069 53.069 52.037 -0.062 0.000 0.616 229 A CB -0.346 18.626 19.000 -0.047 0.000 0.823 229 A HN 0.193 nan 8.150 nan 0.000 0.442 230 I N 0.016 120.524 120.570 -0.104 0.000 2.202 230 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 230 I C 2.555 178.570 176.117 -0.169 0.000 1.091 230 I CA 1.206 62.414 61.300 -0.153 0.000 1.368 230 I CB -1.478 36.450 38.000 -0.120 0.000 1.058 230 I HN 0.366 nan 8.210 nan 0.000 0.410 231 Q N 0.107 119.833 119.800 -0.123 0.000 2.124 231 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 231 Q C 2.332 178.263 176.000 -0.114 0.000 0.977 231 Q CA 1.249 56.983 55.803 -0.115 0.000 0.850 231 Q CB -0.405 28.284 28.738 -0.083 0.000 0.901 231 Q HN 0.516 nan 8.270 nan 0.000 0.429 232 R N 0.499 120.938 120.500 -0.102 0.000 2.062 232 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 232 R C 1.082 177.314 176.300 -0.113 0.000 1.125 232 R CA 1.312 57.359 56.100 -0.090 0.000 0.966 232 R CB 0.201 30.460 30.300 -0.068 0.000 0.861 232 R HN 0.094 nan 8.270 nan 0.000 0.433 233 D N 0.407 120.720 120.400 -0.146 0.000 2.194 233 D HA -0.064 4.576 4.640 -0.000 0.000 0.204 233 D C 1.672 177.810 176.300 -0.272 0.000 0.964 233 D CA 1.450 55.342 54.000 -0.180 0.000 0.846 233 D CB 0.244 40.934 40.800 -0.184 0.000 0.962 233 D HN 0.555 nan 8.370 nan 0.000 0.490 234 I N -5.654 114.703 120.570 -0.355 0.000 4.442 234 I HA 0.404 4.574 4.170 -0.000 0.000 0.331 234 I C 1.095 177.025 176.117 -0.312 0.000 1.364 234 I CA 0.255 61.266 61.300 -0.483 0.000 1.207 234 I CB 0.969 38.332 38.000 -1.061 0.000 1.298 234 I HN -0.008 nan 8.210 nan 0.000 0.463 235 G N 1.570 110.236 108.800 -0.223 0.000 2.143 235 G HA2 0.047 4.007 3.960 -0.000 0.000 0.249 235 G HA3 0.047 4.007 3.960 -0.000 0.000 0.249 235 G C 0.686 175.481 174.900 -0.176 0.000 0.981 235 G CA 0.077 45.080 45.100 -0.162 0.000 0.665 235 G HN 1.737 nan 8.290 nan 0.000 0.528 236 G N -1.578 107.098 108.800 -0.206 0.000 2.770 236 G HA2 0.538 4.498 3.960 -0.000 0.000 0.686 236 G HA3 0.538 4.498 3.960 -0.000 0.000 0.686 236 G C -0.040 174.731 174.900 -0.214 0.000 1.180 236 G CA 0.725 45.717 45.100 -0.181 0.000 0.767 236 G HN 2.180 nan 8.290 nan 0.000 0.646 237 A N 2.104 124.850 122.820 -0.124 0.000 2.331 237 A HA 0.714 5.034 4.320 -0.000 0.000 0.283 237 A C 1.202 178.770 177.584 -0.026 0.000 1.142 237 A CA 0.155 52.192 52.037 0.000 0.000 0.812 237 A CB 0.269 19.328 19.000 0.099 0.000 1.074 237 A HN 0.899 nan 8.150 nan 0.000 0.497 238 H N 2.057 121.208 119.070 0.135 0.000 2.387 238 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 238 H C 1.158 176.527 175.328 0.068 0.000 1.090 238 H CA 1.446 57.551 56.048 0.095 0.000 1.332 238 H CB 0.278 30.106 29.762 0.110 0.000 1.386 238 H HN 0.683 nan 8.280 nan 0.000 0.516 239 G N 0.000 108.919 108.800 0.198 0.000 2.563 239 G HA2 0.487 4.447 3.960 -0.000 0.000 0.302 239 G HA3 0.487 4.447 3.960 -0.000 0.000 0.302 239 G C -1.382 173.572 174.900 0.090 0.000 1.301 239 G CA -0.354 44.814 45.100 0.112 0.000 0.965 239 G HN 0.038 nan 8.290 nan 0.000 0.480 240 V N 1.507 121.452 119.914 0.052 0.000 2.623 240 V HA 0.494 4.614 4.120 -0.000 0.000 0.304 240 V C -0.983 175.126 176.094 0.025 0.000 1.054 240 V CA -0.738 61.585 62.300 0.038 0.000 0.882 240 V CB 1.685 33.514 31.823 0.010 0.000 1.002 240 V HN 0.702 nan 8.190 nan 0.000 0.424 241 L N 6.436 127.676 121.223 0.027 0.000 2.294 241 L HA 0.641 4.981 4.340 -0.000 0.000 0.283 241 L C -0.415 176.465 176.870 0.017 0.000 1.015 241 L CA -0.048 54.800 54.840 0.013 0.000 0.831 241 L CB 1.651 43.716 42.059 0.009 0.000 1.217 241 L HN 0.484 nan 8.230 nan 0.000 0.420 242 V N 5.235 125.156 119.914 0.011 0.000 2.339 242 V HA 0.270 4.390 4.120 -0.000 0.000 0.261 242 V C 0.969 177.064 176.094 0.002 0.000 1.058 242 V CA -0.091 62.219 62.300 0.017 0.000 0.897 242 V CB 0.351 32.196 31.823 0.037 0.000 1.052 242 V HN 0.930 nan 8.190 nan 0.000 0.480 243 T N 2.811 117.372 114.554 0.012 0.000 3.031 243 T HA 0.183 4.532 4.350 -0.000 0.000 0.254 243 T C 1.277 175.978 174.700 0.002 0.000 1.060 243 T CA 0.727 62.831 62.100 0.006 0.000 1.135 243 T CB 0.203 69.088 68.868 0.029 0.000 0.896 243 T HN 0.786 nan 8.240 nan 0.000 0.472 244 A N 1.247 124.080 122.820 0.022 0.000 2.586 244 A HA 0.164 4.484 4.320 -0.000 0.000 0.231 244 A C 1.235 178.830 177.584 0.018 0.000 1.055 244 A CA 0.082 52.137 52.037 0.030 0.000 0.756 244 A CB 0.115 19.150 19.000 0.057 0.000 0.988 244 A HN 0.272 nan 8.150 nan 0.000 0.509 245 V N 2.318 122.244 119.914 0.020 0.000 3.621 245 V HA 0.045 4.165 4.120 -0.000 0.000 0.285 245 V C 1.364 177.530 176.094 0.120 0.000 1.346 245 V CA 0.843 63.166 62.300 0.038 0.000 1.104 245 V CB -1.021 30.791 31.823 -0.019 0.000 0.913 245 V HN 0.883 nan 8.190 nan 0.000 0.432 246 S N 1.638 117.413 115.700 0.125 0.000 2.612 246 S HA 0.057 4.527 4.470 -0.000 0.000 0.253 246 S C 1.235 175.993 174.600 0.263 0.000 1.346 246 S CA 0.650 58.945 58.200 0.158 0.000 0.976 246 S CB 0.641 63.917 63.200 0.127 0.000 0.949 246 S HN 0.580 nan 8.310 nan 0.000 0.584 247 N N 0.264 119.100 118.700 0.227 0.000 2.499 247 N HA 0.048 4.788 4.740 -0.000 0.000 0.182 247 N C 1.781 177.466 175.510 0.291 0.000 1.034 247 N CA 0.841 54.047 53.050 0.260 0.000 0.882 247 N CB -0.249 38.267 38.487 0.048 0.000 1.125 247 N HN 0.561 nan 8.380 nan 0.000 0.436 248 S N 0.321 116.134 115.700 0.188 0.000 2.436 248 S HA 0.202 4.672 4.470 -0.000 0.000 0.228 248 S C 2.054 176.752 174.600 0.164 0.000 1.014 248 S CA 0.427 58.722 58.200 0.157 0.000 0.950 248 S CB -0.350 62.906 63.200 0.093 0.000 0.784 248 S HN 0.306 nan 8.310 nan 0.000 0.504 249 A N 1.858 124.781 122.820 0.172 0.000 1.908 249 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 249 A C 1.907 179.576 177.584 0.141 0.000 1.181 249 A CA 1.668 53.783 52.037 0.132 0.000 0.627 249 A CB -1.214 17.858 19.000 0.120 0.000 0.818 249 A HN 0.603 nan 8.150 nan 0.000 0.445 250 F N 1.191 121.184 119.950 0.073 0.000 2.069 250 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 250 F C 2.304 178.134 175.800 0.051 0.000 1.113 250 F CA 1.787 59.802 58.000 0.026 0.000 1.214 250 F CB -0.852 38.150 39.000 0.003 0.000 0.978 250 F HN 0.182 nan 8.300 nan 0.000 0.474 251 G N -0.646 108.139 108.800 -0.024 0.000 2.422 251 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 251 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 251 G C 1.472 176.281 174.900 -0.151 0.000 1.146 251 G CA 0.774 45.785 45.100 -0.149 0.000 0.769 251 G HN 0.508 nan 8.290 nan 0.000 0.547 252 Q N 0.061 119.820 119.800 -0.069 0.000 2.230 252 Q HA 0.139 4.479 4.340 -0.000 0.000 0.202 252 Q C 2.964 178.909 176.000 -0.092 0.000 0.963 252 Q CA 0.822 56.591 55.803 -0.057 0.000 0.866 252 Q CB -0.150 28.581 28.738 -0.011 0.000 0.931 252 Q HN 0.480 nan 8.270 nan 0.000 0.452 253 A N 1.315 124.059 122.820 -0.127 0.000 1.877 253 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 253 A C 2.009 179.490 177.584 -0.171 0.000 1.186 253 A CA 1.036 52.998 52.037 -0.126 0.000 0.620 253 A CB -0.443 18.485 19.000 -0.119 0.000 0.822 253 A HN 0.227 nan 8.150 nan 0.000 0.443 254 I N 0.087 120.483 120.570 -0.290 0.000 2.208 254 I HA -0.210 3.959 4.170 -0.000 0.000 0.245 254 I C 2.628 178.656 176.117 -0.148 0.000 1.097 254 I CA 1.728 62.877 61.300 -0.252 0.000 1.363 254 I CB -1.917 35.878 38.000 -0.342 0.000 1.051 254 I HN 0.373 nan 8.210 nan 0.000 0.413 255 G N -0.075 108.648 108.800 -0.128 0.000 2.484 255 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 255 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 255 G C 1.676 176.531 174.900 -0.076 0.000 1.130 255 G CA 0.114 45.163 45.100 -0.085 0.000 0.784 255 G HN 0.280 nan 8.290 nan 0.000 0.543 256 M N 0.691 120.244 119.600 -0.078 0.000 2.558 256 M HA 0.263 4.743 4.480 -0.000 0.000 0.255 256 M C 1.400 177.656 176.300 -0.074 0.000 1.113 256 M CA -0.171 55.087 55.300 -0.071 0.000 1.097 256 M CB 0.300 32.867 32.600 -0.054 0.000 1.426 256 M HN 0.197 nan 8.290 nan 0.000 0.488 257 A N 1.521 124.297 122.820 -0.073 0.000 2.388 257 A HA 0.310 4.630 4.320 -0.000 0.000 0.257 257 A C 0.289 177.823 177.584 -0.083 0.000 1.095 257 A CA -0.320 51.677 52.037 -0.066 0.000 0.791 257 A CB 0.239 19.206 19.000 -0.055 0.000 1.029 257 A HN 0.472 nan 8.150 nan 0.000 0.489 258 R N 1.557 121.994 120.500 -0.104 0.000 2.637 258 R HA 0.225 4.565 4.340 -0.000 0.000 0.269 258 R C -0.145 176.104 176.300 -0.085 0.000 1.089 258 R CA -0.481 55.538 56.100 -0.136 0.000 1.177 258 R CB 0.418 30.561 30.300 -0.261 0.000 1.091 258 R HN 0.808 nan 8.270 nan 0.000 0.540 259 R N 0.944 121.399 120.500 -0.076 0.000 2.522 259 R HA 0.043 4.383 4.340 -0.000 0.000 0.284 259 R C 0.742 177.034 176.300 -0.013 0.000 1.032 259 R CA 1.157 57.228 56.100 -0.048 0.000 1.049 259 R CB 0.350 30.621 30.300 -0.047 0.000 0.956 259 R HN 1.027 nan 8.270 nan 0.000 0.422 260 G N 1.823 110.632 108.800 0.016 0.000 2.162 260 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.260 260 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.260 260 G C 0.519 175.497 174.900 0.130 0.000 0.976 260 G CA 0.065 45.218 45.100 0.089 0.000 0.655 260 G HN 0.890 nan 8.290 nan 0.000 0.533 261 G N -1.259 107.588 108.800 0.079 0.000 2.580 261 G HA2 0.596 4.556 3.960 -0.000 0.000 0.278 261 G HA3 0.596 4.556 3.960 -0.000 0.000 0.278 261 G C -0.209 174.764 174.900 0.121 0.000 1.212 261 G CA 0.578 45.725 45.100 0.080 0.000 0.939 261 G HN 0.651 nan 8.290 nan 0.000 0.513 262 T N 0.237 114.843 114.554 0.086 0.000 2.841 262 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 262 T C -0.574 174.155 174.700 0.049 0.000 0.991 262 T CA -0.085 62.066 62.100 0.085 0.000 0.966 262 T CB 1.381 70.275 68.868 0.042 0.000 0.962 262 T HN 0.261 nan 8.240 nan 0.000 0.438 263 I N 3.073 123.667 120.570 0.040 0.000 2.307 263 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 263 I C 0.483 176.617 176.117 0.028 0.000 1.021 263 I CA -0.376 60.935 61.300 0.018 0.000 1.224 263 I CB 1.005 38.996 38.000 -0.016 0.000 1.376 263 I HN 0.719 nan 8.210 nan 0.000 0.470 264 A N 7.891 130.720 122.820 0.016 0.000 2.269 264 A HA 0.712 5.032 4.320 -0.000 0.000 0.302 264 A C -0.304 177.277 177.584 -0.004 0.000 1.266 264 A CA -0.489 51.550 52.037 0.003 0.000 0.894 264 A CB 0.089 19.082 19.000 -0.012 0.000 1.147 264 A HN 0.682 nan 8.150 nan 0.000 0.537 265 L N 3.589 124.804 121.223 -0.014 0.000 2.276 265 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 265 L C 0.719 177.544 176.870 -0.075 0.000 1.061 265 L CA -0.369 54.447 54.840 -0.041 0.000 0.807 265 L CB 1.351 43.370 42.059 -0.066 0.000 1.177 265 L HN 0.539 nan 8.230 nan 0.000 0.429 266 V N 1.947 121.814 119.914 -0.078 0.000 3.371 266 V HA 0.224 4.344 4.120 -0.000 0.000 0.246 266 V C 1.224 177.252 176.094 -0.109 0.000 1.303 266 V CA 0.530 62.775 62.300 -0.092 0.000 1.156 266 V CB 1.160 32.943 31.823 -0.067 0.000 0.929 266 V HN 0.863 nan 8.190 nan 0.000 0.459 267 G N 0.262 109.005 108.800 -0.095 0.000 2.491 267 G HA2 0.351 4.311 3.960 -0.000 0.000 0.238 267 G HA3 0.351 4.311 3.960 -0.000 0.000 0.238 267 G C -0.256 174.557 174.900 -0.146 0.000 1.277 267 G CA -0.114 44.928 45.100 -0.096 0.000 0.851 267 G HN 0.341 nan 8.290 nan 0.000 0.573 268 L N 3.563 124.716 121.223 -0.117 0.000 3.030 268 L HA 0.240 4.580 4.340 -0.000 0.000 0.252 268 L C -1.658 175.155 176.870 -0.095 0.000 1.316 268 L CA -1.302 53.428 54.840 -0.183 0.000 0.975 268 L CB 0.885 42.790 42.059 -0.258 0.000 1.357 268 L HN 0.410 nan 8.230 nan 0.000 0.534 269 P HA 0.235 nan 4.420 nan 0.000 0.272 269 P C -2.545 174.843 177.300 0.146 0.000 1.223 269 P CA -0.871 62.303 63.100 0.124 0.000 0.784 269 P CB 0.228 32.062 31.700 0.222 0.000 0.923 270 P HA 0.403 nan 4.420 nan 0.000 0.282 270 P C 0.061 177.471 177.300 0.184 0.000 1.259 270 P CA 0.250 63.450 63.100 0.167 0.000 0.826 270 P CB 0.864 32.664 31.700 0.167 0.000 1.064 271 G N 1.325 110.195 108.800 0.116 0.000 2.746 271 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.685 271 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.685 271 G C -1.269 173.706 174.900 0.124 0.000 1.350 271 G CA -0.762 44.370 45.100 0.052 0.000 0.837 271 G HN 0.567 nan 8.290 nan 0.000 0.564 272 D N -0.287 120.128 120.400 0.024 0.000 2.302 272 D HA 0.613 5.253 4.640 -0.000 0.000 0.248 272 D C -0.038 176.271 176.300 0.016 0.000 1.094 272 D CA 0.395 54.439 54.000 0.074 0.000 0.897 272 D CB 0.597 41.404 40.800 0.013 0.000 1.200 272 D HN 0.269 nan 8.370 nan 0.000 0.429 273 F N 2.262 122.105 119.950 -0.179 0.000 2.449 273 F HA 0.304 4.830 4.527 -0.000 0.000 0.342 273 F C -1.671 174.140 175.800 0.019 0.000 1.127 273 F CA -2.418 55.491 58.000 -0.151 0.000 0.975 273 F CB 1.256 39.938 39.000 -0.530 0.000 1.146 273 F HN 0.024 nan 8.300 nan 0.000 0.444 274 P HA 0.136 nan 4.420 nan 0.000 0.267 274 P C -0.740 176.736 177.300 0.294 0.000 1.205 274 P CA -0.047 63.162 63.100 0.180 0.000 0.765 274 P CB 0.783 32.543 31.700 0.099 0.000 0.828 275 T N 4.040 118.738 114.554 0.239 0.000 2.848 275 T HA 0.399 4.749 4.350 -0.000 0.000 0.285 275 T C -2.537 172.230 174.700 0.112 0.000 0.995 275 T CA -1.540 60.692 62.100 0.220 0.000 0.970 275 T CB 0.837 69.872 68.868 0.279 0.000 0.976 275 T HN 0.236 nan 8.240 nan 0.000 0.441 276 P HA 0.230 nan 4.420 nan 0.000 0.259 276 P C 0.689 178.033 177.300 0.074 0.000 1.211 276 P CA -0.081 63.059 63.100 0.068 0.000 0.810 276 P CB 0.099 31.829 31.700 0.050 0.000 0.815 277 I N 1.844 122.467 120.570 0.089 0.000 2.127 277 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 277 I C 1.967 178.151 176.117 0.112 0.000 1.075 277 I CA 1.382 62.733 61.300 0.084 0.000 1.334 277 I CB -0.399 37.652 38.000 0.085 0.000 1.040 277 I HN 0.249 nan 8.210 nan 0.000 0.405 278 F N 2.043 121.984 119.950 -0.015 0.000 2.095 278 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 278 F C 2.295 178.078 175.800 -0.027 0.000 1.104 278 F CA 1.901 59.889 58.000 -0.020 0.000 1.232 278 F CB -0.387 38.603 39.000 -0.016 0.000 0.987 278 F HN 0.136 nan 8.300 nan 0.000 0.475 279 D N -0.353 120.090 120.400 0.072 0.000 2.097 279 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 279 D C 2.529 178.770 176.300 -0.098 0.000 0.984 279 D CA 1.640 55.616 54.000 -0.040 0.000 0.826 279 D CB -0.507 40.300 40.800 0.011 0.000 0.973 279 D HN 0.222 nan 8.370 nan 0.000 0.460 280 V N 0.966 120.840 119.914 -0.067 0.000 2.358 280 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 280 V C 2.640 178.659 176.094 -0.126 0.000 1.047 280 V CA 0.990 63.237 62.300 -0.088 0.000 1.035 280 V CB -0.339 31.450 31.823 -0.055 0.000 0.658 280 V HN 0.024 nan 8.190 nan 0.000 0.452 281 V N -0.526 119.315 119.914 -0.123 0.000 2.229 281 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 281 V C 2.302 178.282 176.094 -0.190 0.000 1.042 281 V CA 1.764 63.980 62.300 -0.140 0.000 1.000 281 V CB -0.578 31.182 31.823 -0.105 0.000 0.637 281 V HN 0.384 nan 8.190 nan 0.000 0.446 282 L N -0.279 120.767 121.223 -0.295 0.000 2.191 282 L HA -0.125 4.214 4.340 -0.000 0.000 0.212 282 L C 2.142 178.877 176.870 -0.226 0.000 1.103 282 L CA 1.805 56.447 54.840 -0.331 0.000 0.769 282 L CB -0.627 41.059 42.059 -0.622 0.000 0.908 282 L HN 0.273 nan 8.230 nan 0.000 0.438 283 K N -0.754 119.532 120.400 -0.191 0.000 2.374 283 K HA 0.253 4.573 4.320 -0.000 0.000 0.196 283 K C 0.960 177.497 176.600 -0.105 0.000 1.023 283 K CA 0.509 56.718 56.287 -0.130 0.000 1.103 283 K CB 0.210 32.643 32.500 -0.112 0.000 0.848 283 K HN 0.268 nan 8.250 nan 0.000 0.528 284 G N 2.630 111.352 108.800 -0.131 0.000 2.366 284 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 284 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 284 G C -0.033 174.757 174.900 -0.183 0.000 1.020 284 G CA 0.108 45.119 45.100 -0.148 0.000 1.026 284 G HN 0.180 nan 8.290 nan 0.000 0.512 285 L N -0.431 120.682 121.223 -0.184 0.000 2.395 285 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 285 L C 0.649 177.356 176.870 -0.273 0.000 1.133 285 L CA -0.685 54.077 54.840 -0.130 0.000 0.812 285 L CB 0.768 42.775 42.059 -0.088 0.000 1.125 285 L HN 0.285 nan 8.230 nan 0.000 0.452 286 H N 1.918 120.974 119.070 -0.022 0.000 2.538 286 H HA 0.565 5.121 4.556 -0.000 0.000 0.353 286 H C -0.745 174.577 175.328 -0.011 0.000 1.109 286 H CA -0.384 55.654 56.048 -0.015 0.000 1.192 286 H CB 1.797 31.552 29.762 -0.012 0.000 1.555 286 H HN 0.359 nan 8.280 nan 0.000 0.518 287 I N 2.151 122.776 120.570 0.092 0.000 2.389 287 I HA 0.559 4.729 4.170 -0.000 0.000 0.288 287 I C -0.405 175.743 176.117 0.052 0.000 0.999 287 I CA -0.758 60.583 61.300 0.069 0.000 1.129 287 I CB 1.479 39.524 38.000 0.076 0.000 1.288 287 I HN 0.609 nan 8.210 nan 0.000 0.444 288 A N 4.781 127.623 122.820 0.035 0.000 2.319 288 A HA 0.772 5.092 4.320 -0.000 0.000 0.310 288 A C 0.047 177.621 177.584 -0.016 0.000 1.152 288 A CA -0.572 51.469 52.037 0.007 0.000 0.783 288 A CB 1.132 20.139 19.000 0.012 0.000 1.184 288 A HN 0.799 nan 8.150 nan 0.000 0.474 289 G N 0.799 109.573 108.800 -0.043 0.000 2.353 289 G HA2 0.478 4.438 3.960 -0.000 0.000 0.284 289 G HA3 0.478 4.438 3.960 -0.000 0.000 0.284 289 G C -0.206 174.668 174.900 -0.042 0.000 1.172 289 G CA -0.025 45.035 45.100 -0.066 0.000 0.854 289 G HN 0.832 nan 8.290 nan 0.000 0.485 290 S N 1.093 116.766 115.700 -0.045 0.000 2.605 290 S HA 0.554 5.024 4.470 -0.000 0.000 0.308 290 S C -0.554 174.019 174.600 -0.044 0.000 1.113 290 S CA -0.709 57.485 58.200 -0.010 0.000 1.049 290 S CB 0.413 63.604 63.200 -0.015 0.000 1.001 290 S HN 0.493 nan 8.310 nan 0.000 0.480 291 I N 5.145 125.708 120.570 -0.011 0.000 2.354 291 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 291 I C 1.143 177.256 176.117 -0.007 0.000 0.989 291 I CA -0.863 60.412 61.300 -0.043 0.000 1.188 291 I CB 0.471 38.464 38.000 -0.012 0.000 1.342 291 I HN 0.583 nan 8.210 nan 0.000 0.457 292 V N 3.020 122.902 119.914 -0.053 0.000 0.694 292 V HA -0.218 3.902 4.120 -0.000 0.000 0.092 292 V C 0.580 176.679 176.094 0.009 0.000 0.776 292 V CA 1.069 63.365 62.300 -0.007 0.000 3.097 292 V CB -1.931 29.947 31.823 0.091 0.000 0.188 292 V HN 1.610 nan 8.190 nan 0.000 0.080 293 G N -2.425 106.401 108.800 0.045 0.000 2.682 293 G HA2 0.602 4.562 3.960 -0.000 0.000 0.290 293 G HA3 0.602 4.562 3.960 -0.000 0.000 0.290 293 G C -0.887 174.021 174.900 0.013 0.000 1.425 293 G CA 0.153 45.256 45.100 0.003 0.000 0.807 293 G HN 1.141 nan 8.290 nan 0.000 0.482 294 T N -0.983 113.540 114.554 -0.051 0.000 2.881 294 T HA 0.309 4.659 4.350 -0.000 0.000 0.278 294 T C 1.828 176.527 174.700 -0.003 0.000 0.982 294 T CA -0.383 61.688 62.100 -0.048 0.000 0.989 294 T CB 0.952 69.714 68.868 -0.176 0.000 1.058 294 T HN 0.437 nan 8.240 nan 0.000 0.529 295 R N 0.808 121.309 120.500 0.002 0.000 2.120 295 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 295 R C 2.459 178.747 176.300 -0.019 0.000 1.123 295 R CA 1.429 57.522 56.100 -0.012 0.000 0.975 295 R CB -0.428 29.825 30.300 -0.078 0.000 0.866 295 R HN 0.640 nan 8.270 nan 0.000 0.446 296 A N 1.303 124.102 122.820 -0.034 0.000 1.898 296 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 296 A C 1.558 179.159 177.584 0.030 0.000 1.181 296 A CA 1.595 53.620 52.037 -0.019 0.000 0.620 296 A CB -0.304 18.669 19.000 -0.046 0.000 0.819 296 A HN 0.162 nan 8.150 nan 0.000 0.442 297 D N -0.272 120.144 120.400 0.027 0.000 2.117 297 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 297 D C 1.873 178.257 176.300 0.140 0.000 0.987 297 D CA 1.420 55.496 54.000 0.127 0.000 0.829 297 D CB -0.421 40.401 40.800 0.036 0.000 0.961 297 D HN 0.343 nan 8.370 nan 0.000 0.460 298 L N 1.228 122.493 121.223 0.070 0.000 2.017 298 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 298 L C 2.078 178.970 176.870 0.036 0.000 1.073 298 L CA 1.733 56.606 54.840 0.056 0.000 0.745 298 L CB -0.677 41.416 42.059 0.057 0.000 0.894 298 L HN -0.116 nan 8.230 nan 0.000 0.432 299 Q N -0.080 119.735 119.800 0.025 0.000 2.124 299 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 299 Q C 2.208 178.213 176.000 0.009 0.000 0.977 299 Q CA 1.861 57.670 55.803 0.009 0.000 0.850 299 Q CB -0.271 28.464 28.738 -0.005 0.000 0.901 299 Q HN 0.675 nan 8.270 nan 0.000 0.429 300 E N 0.429 120.648 120.200 0.032 0.000 2.077 300 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 300 E C 1.904 178.478 176.600 -0.044 0.000 0.989 300 E CA 0.993 57.414 56.400 0.035 0.000 0.800 300 E CB -0.075 29.738 29.700 0.187 0.000 0.746 300 E HN 0.338 nan 8.360 nan 0.000 0.452 301 A N 0.899 123.599 122.820 -0.200 0.000 1.930 301 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 301 A C 2.144 179.796 177.584 0.113 0.000 1.175 301 A CA 0.938 52.851 52.037 -0.207 0.000 0.627 301 A CB -0.519 18.362 19.000 -0.198 0.000 0.815 301 A HN 0.137 nan 8.150 nan 0.000 0.443 302 L N -0.521 120.736 121.223 0.057 0.000 2.093 302 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 302 L C 1.950 178.836 176.870 0.026 0.000 1.085 302 L CA 1.257 56.126 54.840 0.048 0.000 0.755 302 L CB -0.579 41.491 42.059 0.018 0.000 0.904 302 L HN 0.285 nan 8.230 nan 0.000 0.435 303 D N -0.152 120.248 120.400 0.000 0.000 2.149 303 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 303 D C 2.043 178.258 176.300 -0.142 0.000 0.990 303 D CA 1.374 55.317 54.000 -0.096 0.000 0.839 303 D CB -0.190 40.507 40.800 -0.172 0.000 0.948 303 D HN 0.201 nan 8.370 nan 0.000 0.460 304 F N 1.179 121.052 119.950 -0.129 0.000 2.186 304 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 304 F C 2.451 178.138 175.800 -0.187 0.000 1.090 304 F CA 0.926 58.823 58.000 -0.172 0.000 1.307 304 F CB -0.426 38.429 39.000 -0.241 0.000 1.019 304 F HN -0.075 nan 8.300 nan 0.000 0.489 305 A N 0.122 122.963 122.820 0.035 0.000 1.898 305 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 305 A C 2.562 180.116 177.584 -0.050 0.000 1.181 305 A CA 1.594 53.614 52.037 -0.029 0.000 0.620 305 A CB -1.572 17.427 19.000 -0.002 0.000 0.819 305 A HN 0.380 nan 8.150 nan 0.000 0.442 306 G N -0.500 108.267 108.800 -0.055 0.000 2.450 306 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 306 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 306 G C 1.258 176.107 174.900 -0.086 0.000 1.130 306 G CA 0.952 46.008 45.100 -0.074 0.000 0.760 306 G HN 0.476 nan 8.290 nan 0.000 0.557 307 E N 0.284 120.419 120.200 -0.107 0.000 2.482 307 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 307 E C 1.961 178.510 176.600 -0.086 0.000 1.047 307 E CA 0.608 56.938 56.400 -0.115 0.000 0.869 307 E CB -0.224 29.371 29.700 -0.175 0.000 0.836 307 E HN 0.460 nan 8.360 nan 0.000 0.520 308 G N 1.318 110.073 108.800 -0.075 0.000 2.143 308 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 308 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 308 G C 0.885 175.745 174.900 -0.067 0.000 0.991 308 G CA 0.574 45.635 45.100 -0.065 0.000 0.689 308 G HN 0.342 nan 8.290 nan 0.000 0.522 309 L N -0.904 120.279 121.223 -0.067 0.000 2.509 309 L HA 0.300 4.640 4.340 -0.000 0.000 0.222 309 L C 0.576 177.364 176.870 -0.137 0.000 1.123 309 L CA 0.415 55.219 54.840 -0.060 0.000 0.856 309 L CB 0.273 42.347 42.059 0.024 0.000 0.985 309 L HN 0.152 nan 8.230 nan 0.000 0.456 310 V N 0.028 119.832 119.914 -0.182 0.000 2.569 310 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 310 V C -0.783 175.216 176.094 -0.158 0.000 1.044 310 V CA -0.711 61.421 62.300 -0.280 0.000 0.874 310 V CB 1.984 33.435 31.823 -0.620 0.000 1.002 310 V HN -0.006 nan 8.190 nan 0.000 0.424 311 K N 3.334 123.666 120.400 -0.114 0.000 2.535 311 K HA 0.784 5.104 4.320 -0.000 0.000 0.253 311 K C -0.082 176.504 176.600 -0.023 0.000 0.953 311 K CA -0.061 56.194 56.287 -0.054 0.000 0.863 311 K CB 1.899 34.378 32.500 -0.034 0.000 1.111 311 K HN 0.902 nan 8.250 nan 0.000 0.431 312 A N 2.075 124.900 122.820 0.007 0.000 2.407 312 A HA 0.257 4.577 4.320 -0.000 0.000 0.248 312 A C -0.178 177.500 177.584 0.157 0.000 1.082 312 A CA -0.010 52.089 52.037 0.103 0.000 0.785 312 A CB 0.203 19.266 19.000 0.106 0.000 1.020 312 A HN 0.636 nan 8.150 nan 0.000 0.489 313 T N 4.469 119.223 114.554 0.333 0.000 3.162 313 T HA 0.372 4.722 4.350 -0.000 0.000 0.316 313 T C 0.396 174.976 174.700 -0.200 0.000 1.182 313 T CA -0.132 61.959 62.100 -0.015 0.000 1.015 313 T CB -0.867 67.924 68.868 -0.129 0.000 1.089 313 T HN 0.514 nan 8.240 nan 0.000 0.646 314 I N 0.327 120.793 120.570 -0.174 0.000 2.499 314 I HA 0.529 4.699 4.170 -0.000 0.000 0.296 314 I C -0.492 175.441 176.117 -0.307 0.000 0.992 314 I CA -0.697 60.494 61.300 -0.181 0.000 1.297 314 I CB 0.960 38.941 38.000 -0.032 0.000 1.410 314 I HN 0.366 nan 8.210 nan 0.000 0.507 315 H N 5.007 124.083 119.070 0.010 0.000 2.658 315 H HA 0.476 5.032 4.556 -0.000 0.000 0.337 315 H C -2.435 172.892 175.328 -0.001 0.000 1.009 315 H CA -1.670 54.378 56.048 -0.000 0.000 1.231 315 H CB 1.976 31.732 29.762 -0.011 0.000 1.508 315 H HN 0.477 nan 8.280 nan 0.000 0.517 316 P HA 0.199 nan 4.420 nan 0.000 0.268 316 P C 0.151 177.471 177.300 0.033 0.000 1.208 316 P CA -0.067 63.068 63.100 0.058 0.000 0.777 316 P CB 1.211 32.940 31.700 0.047 0.000 0.875 317 G N 0.826 109.627 108.800 0.003 0.000 2.720 317 G HA2 0.427 4.387 3.960 -0.000 0.000 0.295 317 G HA3 0.427 4.387 3.960 -0.000 0.000 0.295 317 G C -1.440 173.433 174.900 -0.045 0.000 1.437 317 G CA -0.732 44.354 45.100 -0.025 0.000 0.886 317 G HN 0.325 nan 8.290 nan 0.000 0.509 318 K N 0.835 121.204 120.400 -0.052 0.000 2.110 318 K HA 0.299 4.619 4.320 -0.000 0.000 0.263 318 K C 0.910 177.457 176.600 -0.088 0.000 0.975 318 K CA -0.880 55.373 56.287 -0.058 0.000 0.895 318 K CB 2.481 34.957 32.500 -0.041 0.000 1.060 318 K HN 0.278 nan 8.250 nan 0.000 0.448 319 L N 3.081 124.248 121.223 -0.093 0.000 2.079 319 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 319 L C 1.554 178.363 176.870 -0.101 0.000 1.081 319 L CA 2.059 56.826 54.840 -0.123 0.000 0.752 319 L CB -0.516 41.490 42.059 -0.088 0.000 0.896 319 L HN 0.765 nan 8.230 nan 0.000 0.433 320 D N -1.884 118.477 120.400 -0.065 0.000 2.224 320 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 320 D C 0.967 177.236 176.300 -0.052 0.000 0.965 320 D CA 0.904 54.875 54.000 -0.049 0.000 0.852 320 D CB -0.519 40.262 40.800 -0.032 0.000 0.947 320 D HN 0.410 nan 8.370 nan 0.000 0.494 321 D N 0.483 120.848 120.400 -0.058 0.000 2.338 321 D HA -0.008 4.632 4.640 -0.000 0.000 0.239 321 D C 1.892 178.152 176.300 -0.067 0.000 1.095 321 D CA -0.185 53.783 54.000 -0.054 0.000 0.888 321 D CB 0.194 40.965 40.800 -0.048 0.000 0.899 321 D HN 0.171 nan 8.370 nan 0.000 0.525 322 I N 1.764 122.279 120.570 -0.091 0.000 2.194 322 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 322 I C 1.694 177.773 176.117 -0.063 0.000 1.093 322 I CA 1.477 62.708 61.300 -0.116 0.000 1.355 322 I CB -0.184 37.719 38.000 -0.162 0.000 1.046 322 I HN -0.042 nan 8.210 nan 0.000 0.413 323 N N 0.102 118.777 118.700 -0.041 0.000 2.166 323 N HA -0.259 4.480 4.740 -0.000 0.000 0.186 323 N C 1.857 177.349 175.510 -0.029 0.000 1.019 323 N CA 1.543 54.577 53.050 -0.026 0.000 0.856 323 N CB -0.348 38.127 38.487 -0.020 0.000 0.993 323 N HN 0.621 nan 8.380 nan 0.000 0.426 324 Q N 0.843 120.623 119.800 -0.033 0.000 2.084 324 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 324 Q C 2.152 178.132 176.000 -0.033 0.000 0.978 324 Q CA 0.926 56.710 55.803 -0.031 0.000 0.844 324 Q CB 0.028 28.747 28.738 -0.031 0.000 0.898 324 Q HN 0.346 nan 8.270 nan 0.000 0.426 325 I N 0.587 121.133 120.570 -0.040 0.000 2.179 325 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 325 I C 2.274 178.370 176.117 -0.034 0.000 1.088 325 I CA 1.044 62.321 61.300 -0.039 0.000 1.357 325 I CB -0.324 37.643 38.000 -0.055 0.000 1.051 325 I HN 0.274 nan 8.210 nan 0.000 0.409 326 L N 0.331 121.533 121.223 -0.035 0.000 2.017 326 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 326 L C 2.182 179.017 176.870 -0.058 0.000 1.073 326 L CA 1.348 56.162 54.840 -0.044 0.000 0.745 326 L CB -0.777 41.266 42.059 -0.027 0.000 0.894 326 L HN 0.303 nan 8.230 nan 0.000 0.432 327 D N -0.532 119.844 120.400 -0.041 0.000 2.218 327 D HA -0.229 4.411 4.640 -0.000 0.000 0.204 327 D C 2.100 178.382 176.300 -0.030 0.000 0.976 327 D CA 1.004 54.983 54.000 -0.034 0.000 0.853 327 D CB -0.040 40.745 40.800 -0.024 0.000 0.939 327 D HN 0.446 nan 8.370 nan 0.000 0.481 328 Q N -0.245 119.538 119.800 -0.028 0.000 2.172 328 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 328 Q C 2.075 178.066 176.000 -0.014 0.000 0.964 328 Q CA 0.523 56.314 55.803 -0.019 0.000 0.855 328 Q CB 0.089 28.816 28.738 -0.019 0.000 0.918 328 Q HN 0.208 nan 8.270 nan 0.000 0.444 329 M N 0.218 119.798 119.600 -0.033 0.000 2.334 329 M HA -0.072 4.407 4.480 -0.000 0.000 0.266 329 M C 1.984 178.253 176.300 -0.051 0.000 1.082 329 M CA 1.049 56.326 55.300 -0.037 0.000 1.141 329 M CB 0.102 32.650 32.600 -0.087 0.000 1.380 329 M HN 0.085 nan 8.290 nan 0.000 0.440 330 R N -0.044 120.408 120.500 -0.081 0.000 2.148 330 R HA 0.045 4.385 4.340 -0.000 0.000 0.227 330 R C 1.562 177.867 176.300 0.009 0.000 1.103 330 R CA 1.357 57.423 56.100 -0.057 0.000 0.983 330 R CB -0.639 29.621 30.300 -0.067 0.000 0.874 330 R HN 0.342 nan 8.270 nan 0.000 0.451 331 A N 0.808 123.632 122.820 0.007 0.000 2.238 331 A HA 0.314 4.634 4.320 -0.000 0.000 0.210 331 A C 1.484 179.088 177.584 0.034 0.000 1.179 331 A CA 0.322 52.371 52.037 0.019 0.000 0.827 331 A CB -0.152 18.853 19.000 0.008 0.000 0.856 331 A HN 0.573 nan 8.150 nan 0.000 0.488 332 G N -0.246 108.581 108.800 0.045 0.000 2.221 332 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 332 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 332 G C 0.284 175.209 174.900 0.041 0.000 1.041 332 G CA 0.571 45.707 45.100 0.060 0.000 0.807 332 G HN 0.639 nan 8.290 nan 0.000 0.502 333 Q N -0.896 118.919 119.800 0.025 0.000 2.222 333 Q HA 0.402 4.742 4.340 -0.000 0.000 0.206 333 Q C 0.873 176.880 176.000 0.011 0.000 0.877 333 Q CA 0.049 55.860 55.803 0.013 0.000 0.958 333 Q CB 0.674 29.412 28.738 0.001 0.000 1.075 333 Q HN 0.697 nan 8.270 nan 0.000 0.483 334 I N 1.212 121.799 120.570 0.028 0.000 2.359 334 I HA 0.151 4.320 4.170 -0.000 0.000 0.294 334 I C 0.312 176.458 176.117 0.048 0.000 0.987 334 I CA -0.511 60.813 61.300 0.040 0.000 1.225 334 I CB 1.369 39.400 38.000 0.052 0.000 1.366 334 I HN 0.023 nan 8.210 nan 0.000 0.466 335 E N 6.294 126.542 120.200 0.079 0.000 2.079 335 E HA 0.443 4.793 4.350 -0.000 0.000 0.252 335 E C 0.195 176.818 176.600 0.039 0.000 0.992 335 E CA 0.083 56.528 56.400 0.074 0.000 0.829 335 E CB 0.537 30.304 29.700 0.112 0.000 1.158 335 E HN 0.927 nan 8.360 nan 0.000 0.435 336 G N 3.734 112.443 108.800 -0.152 0.000 2.501 336 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.213 336 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.213 336 G C -0.814 173.985 174.900 -0.170 0.000 1.158 336 G CA -0.411 44.427 45.100 -0.436 0.000 1.079 336 G HN 0.484 nan 8.290 nan 0.000 0.586 337 R N -0.030 120.414 120.500 -0.093 0.000 2.561 337 R HA 0.762 5.102 4.340 -0.000 0.000 0.297 337 R C -0.529 175.796 176.300 0.042 0.000 0.969 337 R CA -0.809 55.319 56.100 0.046 0.000 0.879 337 R CB 0.987 31.364 30.300 0.129 0.000 1.178 337 R HN 0.558 nan 8.270 nan 0.000 0.445 338 I N 4.821 125.432 120.570 0.068 0.000 2.297 338 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 338 I C -0.508 175.637 176.117 0.045 0.000 1.033 338 I CA -0.834 60.505 61.300 0.065 0.000 1.253 338 I CB 1.453 39.483 38.000 0.050 0.000 1.396 338 I HN 0.220 nan 8.210 nan 0.000 0.476 339 V N 7.684 127.623 119.914 0.041 0.000 2.370 339 V HA 0.333 4.453 4.120 -0.000 0.000 0.283 339 V C 0.273 176.372 176.094 0.007 0.000 1.023 339 V CA -0.690 61.630 62.300 0.033 0.000 0.857 339 V CB 1.568 33.418 31.823 0.046 0.000 0.985 339 V HN 0.485 nan 8.190 nan 0.000 0.443 340 L N 4.750 125.959 121.223 -0.024 0.000 2.367 340 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 340 L C 0.562 177.413 176.870 -0.033 0.000 1.129 340 L CA -0.165 54.641 54.840 -0.057 0.000 0.839 340 L CB 0.383 42.364 42.059 -0.130 0.000 1.133 340 L HN 0.570 nan 8.230 nan 0.000 0.453 341 E N 4.340 124.523 120.200 -0.028 0.000 2.313 341 E HA 0.627 4.977 4.350 -0.000 0.000 0.272 341 E C -0.442 176.136 176.600 -0.036 0.000 1.038 341 E CA -0.139 56.250 56.400 -0.018 0.000 0.863 341 E CB 2.347 32.045 29.700 -0.004 0.000 1.060 341 E HN 0.518 nan 8.360 nan 0.000 0.402 342 M N 0.000 119.574 119.600 -0.043 0.000 2.572 342 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 342 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 342 M CB 0.000 32.552 32.600 -0.081 0.000 1.302 342 M HN 0.000 nan 8.290 nan 0.000 0.411