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_F 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 4.250 4.340 0.008 0.000 0.574 3 L C -1.361 175.420 176.870 -0.149 0.000 0.992 3 L CA 0.573 55.317 54.840 -0.161 0.000 0.609 3 L CB -0.142 41.816 42.059 -0.169 0.000 0.455 3 L HN 0.697 nan 8.230 nan 0.000 1.107 4 P HA -0.220 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 64.443 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 -2.504 117.212 119.800 -0.140 0.000 2.253 5 Q HA -0.242 4.103 4.340 0.008 0.000 0.186 5 Q C -0.346 175.613 176.000 -0.068 0.000 0.624 5 Q CA 1.601 57.348 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 -0.306 114.212 114.554 -0.061 0.000 3.097 6 T HA 0.644 4.999 4.350 0.008 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 1.157 70.023 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 5.193 4.480 0.008 0.000 0.281 7 M C -1.152 175.200 176.300 0.087 0.000 1.267 7 M CA -1.196 54.171 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 1.182 121.632 120.400 0.084 0.000 2.098 8 K HA 0.946 5.270 4.320 0.008 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 0.934 123.788 122.820 0.057 0.000 2.547 9 A HA 0.541 4.866 4.320 0.008 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 20.364 19.000 0.086 0.000 1.288 9 A HN 0.869 nan 8.150 nan 0.000 0.396 10 A N 2.038 124.902 122.820 0.072 0.000 2.545 10 A HA 0.528 4.853 4.320 0.008 0.000 0.297 10 A C 0.172 177.786 177.584 0.050 0.000 1.340 10 A CA 0.070 52.146 52.037 0.066 0.000 1.016 10 A CB -0.838 18.206 19.000 0.072 0.000 1.122 10 A HN 1.369 nan 8.150 nan 0.000 0.537 11 V N 3.096 123.022 119.914 0.021 0.000 2.716 11 V HA 0.350 4.474 4.120 0.008 0.000 0.304 11 V C 0.242 176.273 176.094 -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 3.087 122.781 119.914 -0.367 0.000 2.370 12 V HA 0.332 4.457 4.120 0.008 0.000 0.283 12 V C 0.047 175.994 176.094 -0.245 0.000 1.023 12 V CA -0.234 61.873 62.300 -0.321 0.000 0.857 12 V CB 0.949 32.345 31.823 -0.712 0.000 0.985 12 V HN 0.961 nan 8.190 nan 0.000 0.443 13 H N 2.423 121.448 119.070 -0.075 0.000 2.740 13 H HA 0.697 5.258 4.556 0.008 0.000 0.265 13 H C 0.536 175.835 175.328 -0.048 0.000 0.978 13 H CA 0.834 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 -0.023 122.845 122.820 0.080 0.000 2.547 14 A HA 0.369 4.694 4.320 0.008 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 0.565 19.563 19.000 -0.004 0.000 1.282 14 A HN 0.284 nan 8.150 nan 0.000 0.400 15 Y N 1.860 122.186 120.300 0.045 0.000 2.674 15 Y HA 0.372 4.927 4.550 0.009 0.000 0.354 15 Y C 1.627 177.543 175.900 0.026 0.000 1.089 15 Y CA 0.895 59.020 58.100 0.042 0.000 1.444 15 Y CB 0.360 38.846 38.460 0.043 0.000 1.187 15 Y HN 1.300 nan 8.280 nan 0.000 0.523 16 G N 1.926 110.826 108.800 0.167 0.000 2.316 16 G HA2 -0.220 3.745 3.960 0.008 0.000 0.203 16 G HA3 -0.220 3.745 3.960 0.008 0.000 0.203 16 G C 0.109 175.044 174.900 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 2.705 125.563 122.820 0.063 0.000 2.310 17 A HA 0.681 5.005 4.320 0.008 0.000 0.300 17 A C -1.212 176.390 177.584 0.030 0.000 1.269 17 A CA -0.797 51.262 52.037 0.036 0.000 0.909 17 A CB 0.018 19.036 19.000 0.031 0.000 1.144 17 A HN 0.319 nan 8.150 nan 0.000 0.540 18 P HA -0.037 nan 4.420 nan 0.000 0.263 18 P C -0.177 177.128 177.300 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 3.238 124.465 121.223 0.006 0.000 2.456 19 L HA 0.100 4.445 4.340 0.008 0.000 0.266 19 L C 1.595 178.472 176.870 0.011 0.000 1.258 19 L CA 1.030 55.876 54.840 0.011 0.000 0.823 19 L CB -0.311 41.755 42.059 0.012 0.000 1.100 19 L HN 0.523 nan 8.230 nan 0.000 0.531 20 R N 0.603 121.118 120.500 0.025 0.000 2.510 20 R HA 0.448 4.792 4.340 0.008 0.000 0.294 20 R C -1.564 174.748 176.300 0.018 0.000 1.056 20 R CA -0.807 55.296 56.100 0.004 0.000 0.918 20 R CB 0.378 30.657 30.300 -0.034 0.000 1.187 20 R HN 0.253 nan 8.270 nan 0.000 0.437 21 I N 3.643 124.216 120.570 0.005 0.000 2.581 21 I HA -0.022 4.153 4.170 0.008 0.000 0.285 21 I C 0.483 176.608 176.117 0.015 0.000 1.129 21 I CA 0.766 62.073 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 5.550 125.769 120.200 0.031 0.000 2.281 22 E HA 0.267 4.621 4.350 0.008 0.000 0.266 22 E C -0.771 175.853 176.600 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 0.547 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 4.392 4.350 0.008 0.000 0.242 23 E C -0.090 176.531 176.600 0.035 0.000 1.083 23 E CA -0.094 56.326 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 4.624 4.120 0.008 0.000 0.315 24 V C -0.145 175.967 176.094 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 33.390 31.823 0.046 0.000 1.101 24 V HN 0.493 nan 8.190 nan 0.000 0.448 25 K N 0.717 121.129 120.400 0.021 0.000 2.414 25 K HA 0.377 4.702 4.320 0.008 0.000 0.272 25 K C -0.692 175.910 176.600 0.002 0.000 0.993 25 K CA -0.197 56.093 56.287 0.005 0.000 0.964 25 K CB 1.137 33.638 32.500 0.003 0.000 0.925 25 K HN 0.536 nan 8.250 nan 0.000 0.487 26 V N 5.479 125.370 119.914 -0.039 0.000 2.408 26 V HA 0.109 4.233 4.120 0.008 0.000 0.267 26 V C -1.940 174.123 176.094 -0.051 0.000 1.047 26 V CA -1.744 60.508 62.300 -0.081 0.000 0.937 26 V CB 0.676 32.348 31.823 -0.251 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 -0.742 176.562 177.300 0.005 0.000 1.208 27 P CA -0.085 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 3.911 125.142 121.223 0.013 0.000 2.313 28 L HA 0.367 4.711 4.340 0.008 0.000 0.283 28 L C -2.165 174.725 176.870 0.033 0.000 1.013 28 L CA -2.221 52.627 54.840 0.012 0.000 0.816 28 L CB 1.715 43.776 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 0.274 177.600 177.300 0.043 0.000 1.214 29 P CA 0.129 63.261 63.100 0.052 0.000 0.872 29 P CB 0.472 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 0.321 4.285 3.960 0.008 0.000 0.276 30 G HA3 0.321 4.285 3.960 0.008 0.000 0.276 30 G C -2.541 172.384 174.900 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 1.469 64.590 63.100 0.034 0.000 0.768 31 P CB 0.905 32.623 31.700 0.029 0.000 0.842 32 G N 1.187 110.011 108.800 0.040 0.000 2.168 32 G HA2 -0.249 3.715 3.960 0.008 0.000 0.257 32 G HA3 -0.249 3.715 3.960 0.008 0.000 0.257 32 G C -0.059 174.872 174.900 0.052 0.000 0.997 32 G CA -0.041 45.085 45.100 0.044 0.000 0.708 32 G HN 0.595 nan 8.290 nan 0.000 0.520 33 Q N -1.490 118.343 119.800 0.055 0.000 2.587 33 Q HA 0.810 5.155 4.340 0.008 0.000 0.293 33 Q C -0.258 175.779 176.000 0.062 0.000 1.083 33 Q CA -0.658 55.185 55.803 0.067 0.000 0.792 33 Q CB 3.040 31.832 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 4.795 4.120 0.008 0.000 0.302 34 V C -1.811 174.345 176.094 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 2.533 123.826 121.223 0.116 0.000 2.317 35 L HA 0.887 5.231 4.340 0.008 0.000 0.281 35 L C -0.627 176.349 176.870 0.178 0.000 1.024 35 L CA -0.232 54.703 54.840 0.158 0.000 0.810 35 L CB 1.810 43.964 42.059 0.158 0.000 1.240 35 L HN 0.706 nan 8.230 nan 0.000 0.427 36 V N 4.694 124.718 119.914 0.183 0.000 2.487 36 V HA 0.400 4.525 4.120 0.008 0.000 0.298 36 V C -0.199 175.926 176.094 0.052 0.000 1.028 36 V CA -0.914 61.462 62.300 0.126 0.000 0.860 36 V CB 1.545 33.421 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 4.654 4.320 0.008 0.000 0.287 37 K C -0.383 176.031 176.600 -0.311 0.000 1.081 37 K CA -0.667 55.382 56.287 -0.397 0.000 0.910 37 K CB 0.439 32.777 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 4.124 4.170 0.008 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 0.590 38.512 38.000 -0.130 0.000 1.408 38 I HN 0.751 nan 8.210 nan 0.000 0.532 39 E N 4.794 124.750 120.200 -0.407 0.000 2.102 39 E HA 0.211 4.565 4.350 0.008 0.000 0.190 39 E C 0.556 177.027 176.600 -0.215 0.000 0.971 39 E CA 0.607 56.747 56.400 -0.433 0.000 0.821 39 E CB 0.447 29.504 29.700 -1.072 0.000 0.777 39 E HN 0.709 nan 8.360 nan 0.000 0.460 40 A N -0.127 122.601 122.820 -0.153 0.000 2.556 40 A HA 0.653 4.978 4.320 0.008 0.000 0.294 40 A C -0.910 176.678 177.584 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 -0.313 115.405 115.700 0.030 0.000 2.653 41 S HA 0.565 5.039 4.470 0.008 0.000 0.268 41 S C -0.030 174.615 174.600 0.076 0.000 1.153 41 S CA 0.131 58.373 58.200 0.070 0.000 1.036 41 S CB 0.699 63.952 63.200 0.088 0.000 1.103 41 S HN 1.784 nan 8.310 nan 0.000 0.466 42 G N 2.003 110.862 108.800 0.098 0.000 2.503 42 G HA2 0.507 4.472 3.960 0.008 0.000 0.257 42 G HA3 0.507 4.472 3.960 0.008 0.000 0.257 42 G C -0.617 174.361 174.900 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 1.236 121.218 119.914 0.113 0.000 2.328 43 V HA 0.263 4.388 4.120 0.008 0.000 0.278 43 V C 0.253 176.419 176.094 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 32.583 31.823 0.095 0.000 0.999 43 V HN 0.851 nan 8.190 nan 0.000 0.447 44 C N 4.066 123.426 119.300 0.100 0.000 2.370 44 C HA 0.423 4.888 4.460 0.008 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 0.567 28.405 27.740 0.165 0.000 2.391 44 C HN 1.068 nan 8.230 nan 0.000 0.540 45 H N 1.505 120.638 119.070 0.105 0.000 2.460 45 H HA -0.102 4.459 4.556 0.008 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 0.428 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 -0.042 114.714 114.554 0.338 0.000 3.007 46 T HA -0.110 4.245 4.350 0.008 0.000 0.270 46 T C 1.229 176.026 174.700 0.162 0.000 1.107 46 T CA 1.076 63.370 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 0.952 121.439 120.400 0.145 0.000 2.144 47 D HA -0.011 4.633 4.640 0.008 0.000 0.200 47 D C 1.947 178.253 176.300 0.009 0.000 0.978 47 D CA 0.726 54.785 54.000 0.098 0.000 0.833 47 D CB -0.042 40.794 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 4.198 4.340 0.008 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 0.154 nan 8.230 nan 0.000 0.433 49 H N -0.643 118.264 119.070 -0.271 0.000 2.457 49 H HA -0.088 4.473 4.556 0.008 0.000 0.297 49 H C 2.105 177.071 175.328 -0.604 0.000 1.092 49 H CA 1.347 57.042 56.048 -0.589 0.000 1.309 49 H CB -0.205 28.859 29.762 -1.165 0.000 1.382 49 H HN 0.406 nan 8.280 nan 0.000 0.535 50 A N 0.900 123.598 122.820 -0.202 0.000 1.854 50 A HA 0.089 4.413 4.320 0.008 0.000 0.214 50 A C 2.547 180.128 177.584 -0.005 0.000 1.192 50 A CA 1.340 53.332 52.037 -0.076 0.000 0.611 50 A CB -0.599 18.517 19.000 0.195 0.000 0.832 50 A HN 0.385 nan 8.150 nan 0.000 0.442 51 A N -1.073 121.836 122.820 0.149 0.000 2.238 51 A HA 0.172 4.496 4.320 0.008 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 -0.208 18.820 19.000 0.047 0.000 0.823 51 A HN 0.454 nan 8.150 nan 0.000 0.482 52 E N -0.737 119.428 120.200 -0.058 0.000 2.501 52 E HA 0.314 4.669 4.350 0.008 0.000 0.200 52 E C 1.027 177.566 176.600 -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 1.567 110.149 108.800 -0.364 0.000 2.416 53 G HA2 -0.361 3.603 3.960 0.008 0.000 0.301 53 G HA3 -0.361 3.603 3.960 0.008 0.000 0.301 53 G C 0.572 175.384 174.900 -0.147 0.000 0.985 53 G CA 0.878 45.679 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 4.704 4.640 0.008 0.000 0.212 54 D C 1.020 177.415 176.300 0.159 0.000 0.965 54 D CA 0.835 54.819 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 0.313 4.980 4.660 0.010 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 -0.354 29.137 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 0.605 178.001 177.300 0.160 0.000 1.176 56 P CA 1.911 65.103 63.100 0.153 0.000 0.919 56 P CB -0.064 31.686 31.700 0.084 0.000 0.791 57 V N -1.844 118.183 119.914 0.189 0.000 2.276 57 V HA 0.209 4.333 4.120 0.008 0.000 0.249 57 V C 0.290 176.553 176.094 0.282 0.000 1.160 57 V CA -0.820 61.596 62.300 0.193 0.000 1.042 57 V CB -0.808 31.116 31.823 0.167 0.000 1.224 57 V HN -0.020 nan 8.190 nan 0.000 0.496 58 K N 4.542 125.021 120.400 0.132 0.000 2.258 58 K HA 0.361 4.686 4.320 0.008 0.000 0.264 58 K C -2.463 173.980 176.600 -0.262 0.000 1.007 58 K CA -1.467 54.767 56.287 -0.088 0.000 0.941 58 K CB 0.358 32.766 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 -2.501 174.572 177.300 -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 30.485 31.700 -2.161 0.000 0.816 60 P HA 0.044 nan 4.420 nan 0.000 0.264 60 P C -0.386 176.972 177.300 0.097 0.000 1.193 60 P CA 0.569 63.656 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 5.916 127.224 121.223 0.143 0.000 2.357 61 L HA 0.488 4.832 4.340 0.008 0.000 0.273 61 L C -1.509 175.370 176.870 0.014 0.000 1.080 61 L CA -1.737 53.187 54.840 0.139 0.000 0.803 61 L CB 0.762 42.860 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 -0.191 0.000 0.827 62 P CB 1.204 32.521 31.700 -0.637 0.000 0.992 63 F N 0.936 120.801 119.950 -0.143 0.000 2.618 63 F HA 0.730 5.262 4.527 0.008 0.000 0.332 63 F C -0.811 174.947 175.800 -0.070 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 3.654 124.238 120.570 0.024 0.000 2.354 64 I HA 0.324 4.499 4.170 0.008 0.000 0.286 64 I C -2.258 173.899 176.117 0.067 0.000 1.007 64 I CA -2.238 59.035 61.300 -0.044 0.000 1.167 64 I CB 1.652 39.682 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 0.072 63.081 63.100 -0.152 0.000 0.788 65 P CB 0.896 32.436 31.700 -0.266 0.000 1.114 66 G N 0.213 108.726 108.800 -0.478 0.000 3.435 66 G HA2 -0.009 3.956 3.960 0.008 0.000 0.683 66 G HA3 -0.009 3.956 3.960 0.008 0.000 0.683 66 G C -0.158 174.756 174.900 0.023 0.000 1.189 66 G CA -0.416 44.477 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 4.954 4.556 0.008 0.000 0.256 67 H C 0.127 175.592 175.328 0.229 0.000 1.162 67 H CA 0.051 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 1.357 121.605 120.200 0.081 0.000 2.995 68 E HA 0.199 4.554 4.350 0.008 0.000 0.203 68 E C 0.341 177.016 176.600 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 30.941 29.700 0.081 0.000 1.088 68 E HN 0.455 nan 8.360 nan 0.000 0.463 69 G N 1.174 110.057 108.800 0.138 0.000 2.355 69 G HA2 0.336 4.301 3.960 0.008 0.000 0.276 69 G HA3 0.336 4.301 3.960 0.008 0.000 0.276 69 G C -0.573 174.385 174.900 0.098 0.000 1.198 69 G CA -0.143 45.025 45.100 0.114 0.000 0.876 69 G HN 0.072 nan 8.290 nan 0.000 0.478 70 V N 2.623 122.577 119.914 0.067 0.000 2.789 70 V HA 1.004 5.128 4.120 0.008 0.000 0.311 70 V C 0.336 176.368 176.094 -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 4.294 113.010 108.800 -0.140 0.000 2.450 71 G HA2 0.385 4.350 3.960 0.008 0.000 0.273 71 G HA3 0.385 4.350 3.960 0.008 0.000 0.273 71 G C -2.062 172.653 174.900 -0.308 0.000 1.221 71 G CA -0.554 44.197 45.100 -0.580 0.000 0.900 71 G HN 0.617 nan 8.290 nan 0.000 0.483 72 Y N -0.433 119.798 120.300 -0.116 0.000 2.420 72 Y HA 0.531 5.086 4.550 0.009 0.000 0.334 72 Y C 0.654 176.581 175.900 0.044 0.000 1.094 72 Y CA -0.708 57.417 58.100 0.043 0.000 1.126 72 Y CB 2.223 40.703 38.460 0.034 0.000 1.217 72 Y HN 0.216 nan 8.280 nan 0.000 0.462 73 V N 3.844 123.899 119.914 0.236 0.000 2.421 73 V HA 0.049 4.174 4.120 0.008 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 5.010 127.933 122.820 0.172 0.000 1.861 74 A HA 0.588 4.913 4.320 0.008 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 -1.410 121.475 122.820 0.108 0.000 2.469 75 A HA 0.640 4.964 4.320 0.008 0.000 0.299 75 A C -1.223 176.403 177.584 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 1.457 121.402 119.914 0.053 0.000 2.444 76 V HA 0.587 4.712 4.120 0.008 0.000 0.294 76 V C 1.018 177.136 176.094 0.040 0.000 1.022 76 V CA -0.086 62.243 62.300 0.048 0.000 0.850 76 V CB 1.268 33.116 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 4.304 3.960 0.008 0.000 0.260 77 G HA3 0.339 4.304 3.960 0.008 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 -1.303 114.414 115.700 0.028 0.000 2.548 78 S HA 0.496 4.970 4.470 0.008 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 1.187 64.399 63.200 0.020 0.000 0.918 78 S HN 2.328 nan 8.310 nan 0.000 0.497 79 G N 1.290 110.102 108.800 0.020 0.000 2.241 79 G HA2 -0.266 3.698 3.960 0.008 0.000 0.244 79 G HA3 -0.266 3.698 3.960 0.008 0.000 0.244 79 G C 0.098 175.009 174.900 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 2.111 122.038 119.914 0.020 0.000 2.509 80 V HA 0.328 4.453 4.120 0.008 0.000 0.297 80 V C 1.513 177.615 176.094 0.014 0.000 1.014 80 V CA 1.697 64.009 62.300 0.019 0.000 1.127 80 V CB 1.010 32.848 31.823 0.025 0.000 0.925 80 V HN 0.433 nan 8.190 nan 0.000 0.480 81 T N 3.826 118.385 114.554 0.007 0.000 2.987 81 T HA 0.046 4.400 4.350 0.008 0.000 0.248 81 T C 1.866 176.566 174.700 -0.001 0.000 0.997 81 T CA 0.061 62.163 62.100 0.003 0.000 1.013 81 T CB 0.053 68.921 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 -0.005 4.339 4.340 0.008 0.000 0.234 82 R C 0.553 176.851 176.300 -0.004 0.000 1.123 82 R CA 0.992 57.083 56.100 -0.015 0.000 0.975 82 R CB -0.020 30.260 30.300 -0.034 0.000 0.866 82 R HN 0.389 nan 8.270 nan 0.000 0.446 83 V N -1.500 118.420 119.914 0.008 0.000 2.962 83 V HA 0.502 4.627 4.120 0.008 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 33.779 31.823 0.030 0.000 1.028 83 V HN 0.214 nan 8.190 nan 0.000 0.430 84 K N 1.045 121.469 120.400 0.041 0.000 2.306 84 K HA 0.613 4.937 4.320 0.008 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 2.380 34.903 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 4.437 4.350 0.008 0.000 0.263 85 E C 0.473 177.128 176.600 0.093 0.000 1.015 85 E CA 1.426 57.871 56.400 0.075 0.000 0.916 85 E CB 0.089 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 4.016 112.895 108.800 0.133 0.000 2.268 86 G HA2 -0.244 3.721 3.960 0.008 0.000 0.240 86 G HA3 -0.244 3.721 3.960 0.008 0.000 0.240 86 G C -0.140 174.932 174.900 0.288 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 1.277 121.791 120.400 0.189 0.000 2.493 87 D HA 0.294 4.939 4.640 0.008 0.000 0.240 87 D C 1.081 177.485 176.300 0.174 0.000 1.142 87 D CA 0.284 54.377 54.000 0.156 0.000 0.872 87 D CB 0.370 41.226 40.800 0.094 0.000 1.173 87 D HN 0.407 nan 8.370 nan 0.000 0.467 88 R N 1.270 121.844 120.500 0.124 0.000 2.288 88 R HA 0.397 4.742 4.340 0.008 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 0.836 31.070 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 4.949 4.120 0.008 0.000 0.310 89 V C -0.514 175.642 176.094 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 2.259 111.112 108.800 0.089 0.000 2.524 90 G HA2 0.673 4.637 3.960 0.008 0.000 0.310 90 G HA3 0.673 4.637 3.960 0.008 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 3.389 124.039 120.570 0.133 0.000 2.337 91 I HA 0.325 4.499 4.170 0.008 0.000 0.285 91 I C -1.877 174.369 176.117 0.215 0.000 1.041 91 I CA -2.226 59.167 61.300 0.155 0.000 1.199 91 I CB 1.688 39.796 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 0.893 178.402 177.300 0.348 0.000 1.287 92 P CA -0.517 62.759 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 0.775 122.160 121.300 0.142 0.000 2.318 93 W HA -0.153 4.510 4.660 0.005 0.000 0.313 93 W C 0.363 176.901 176.519 0.031 0.000 1.221 93 W CA 0.667 57.998 57.345 -0.023 0.000 1.266 93 W CB -0.449 28.880 29.460 -0.218 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 4.329 4.340 0.008 0.000 0.278 94 L C 0.755 177.610 176.870 -0.026 0.000 1.201 94 L CA 0.111 54.918 54.840 -0.056 0.000 1.036 94 L CB -0.539 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 3.158 123.327 120.300 -0.217 0.000 2.200 95 Y HA -0.027 4.528 4.550 0.008 0.000 0.290 95 Y C 1.145 176.904 175.900 -0.236 0.000 1.137 95 Y CA 1.534 59.546 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 -1.127 113.211 114.554 -0.361 0.000 2.718 96 T HA 0.674 5.029 4.350 0.008 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 0.018 122.333 122.820 -0.841 0.000 2.606 97 A HA 0.580 4.904 4.320 0.008 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 -0.163 0.000 1.284 97 A HN 1.662 nan 8.150 nan 0.000 0.408 98 C N -0.593 118.699 119.300 -0.014 0.000 2.435 98 C HA 0.412 4.877 4.460 0.008 0.000 0.279 98 C C 2.111 177.148 174.990 0.078 0.000 1.321 98 C CA 1.125 60.161 59.018 0.029 0.000 1.752 98 C CB -1.099 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 -0.174 108.695 108.800 0.114 0.000 2.205 99 G HA2 -0.326 3.639 3.960 0.008 0.000 0.261 99 G HA3 -0.326 3.639 3.960 0.008 0.000 0.261 99 G C 0.552 175.499 174.900 0.079 0.000 0.980 99 G CA 0.660 45.837 45.100 0.130 0.000 0.632 99 G HN 1.670 nan 8.290 nan 0.000 0.533 100 C N -0.661 118.674 119.300 0.059 0.000 3.626 100 C HA 0.703 5.167 4.460 0.008 0.000 0.276 100 C C 1.625 176.628 174.990 0.022 0.000 1.694 100 C CA -0.655 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 4.980 4.460 0.008 0.000 0.374 101 C C 2.000 176.958 174.990 -0.052 0.000 1.318 101 C CA 0.170 59.183 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 4.052 4.350 0.008 0.000 0.199 102 E C 1.718 178.160 176.600 -0.263 0.000 1.008 102 E CA 2.488 58.724 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 -1.746 117.371 119.070 0.078 0.000 2.431 103 H HA 0.051 4.610 4.556 0.004 0.000 0.295 103 H C 2.276 177.705 175.328 0.167 0.000 1.038 103 H CA 0.926 57.061 56.048 0.145 0.000 1.360 103 H CB 0.003 29.850 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 -0.042 4.422 4.460 0.008 0.000 0.279 104 C C 2.467 177.523 174.990 0.109 0.000 1.321 104 C CA 0.729 59.840 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 4.328 4.340 0.008 0.000 0.218 105 L C 2.192 179.105 176.870 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 0.028 0.000 0.941 105 L HN 0.484 nan 8.230 nan 0.000 0.451 106 T N -4.031 110.595 114.554 0.120 0.000 3.176 106 T HA 0.349 4.704 4.350 0.008 0.000 0.263 106 T C 1.201 176.030 174.700 0.216 0.000 1.021 106 T CA 0.250 62.448 62.100 0.164 0.000 0.905 106 T CB 0.615 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 0.826 109.698 108.800 0.120 0.000 2.143 107 G HA2 -0.226 3.738 3.960 0.008 0.000 0.248 107 G HA3 -0.226 3.738 3.960 0.008 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 1.072 122.421 121.300 0.081 0.000 1.513 108 W HA 0.401 5.048 4.660 -0.022 0.000 0.311 108 W C 1.498 178.075 176.519 0.097 0.000 0.821 108 W CA -0.002 57.391 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 -1.507 118.811 120.200 0.196 0.000 2.273 109 E HA -0.243 4.112 4.350 0.008 0.000 0.198 109 E C 1.714 178.402 176.600 0.147 0.000 1.002 109 E CA 1.660 58.171 56.400 0.184 0.000 0.828 109 E CB -0.364 29.455 29.700 0.198 0.000 0.747 109 E HN 0.119 nan 8.360 nan 0.000 0.491 110 T N 0.862 115.502 114.554 0.144 0.000 2.881 110 T HA -0.033 4.321 4.350 0.008 0.000 0.270 110 T C 1.504 176.267 174.700 0.105 0.000 1.068 110 T CA 0.815 62.991 62.100 0.126 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 0.508 121.794 121.223 0.104 0.000 2.667 111 L HA 0.337 4.682 4.340 0.008 0.000 0.232 111 L C 1.075 177.906 176.870 -0.065 0.000 1.138 111 L CA -0.650 54.142 54.840 -0.079 0.000 0.921 111 L CB -0.156 41.694 42.059 -0.348 0.000 1.180 111 L HN 0.264 nan 8.230 nan 0.000 0.487 112 C N 1.357 120.697 119.300 0.067 0.000 2.633 112 C HA 0.003 4.467 4.460 0.008 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 2.178 122.414 120.200 0.060 0.000 2.358 113 E HA -0.066 4.288 4.350 0.008 0.000 0.195 113 E C 1.533 178.131 176.600 -0.003 0.000 1.010 113 E CA 0.798 57.209 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 4.480 4.470 0.008 0.000 0.230 114 S C 0.304 174.871 174.600 -0.055 0.000 0.952 114 S CA -0.259 57.929 58.200 -0.020 0.000 0.949 114 S CB -0.132 63.064 63.200 -0.007 0.000 0.786 114 S HN 0.292 nan 8.310 nan 0.000 0.478 115 Q N 0.723 120.478 119.800 -0.076 0.000 2.312 115 Q HA 0.445 4.789 4.340 0.008 0.000 0.236 115 Q C -0.597 175.317 176.000 -0.143 0.000 0.965 115 Q CA -0.621 55.104 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 1.124 120.831 119.800 -0.156 0.000 2.345 116 Q HA 0.433 4.777 4.340 0.008 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 30.780 28.738 -0.104 0.000 1.339 116 Q HN 0.731 nan 8.270 nan 0.000 0.447 117 N N -0.087 118.353 118.700 -0.434 0.000 2.399 117 N HA 0.308 5.053 4.740 0.008 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 39.000 38.487 -1.603 0.000 1.273 117 N HN 0.271 nan 8.380 nan 0.000 0.486 118 T N 1.202 115.641 114.554 -0.192 0.000 2.908 118 T HA 0.228 4.582 4.350 0.008 0.000 0.301 118 T C 1.368 176.188 174.700 0.201 0.000 1.019 118 T CA 0.802 62.948 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 1.643 110.549 108.800 0.176 0.000 2.198 119 G HA2 -0.296 3.669 3.960 0.008 0.000 0.257 119 G HA3 -0.296 3.669 3.960 0.008 0.000 0.257 119 G C -0.022 175.070 174.900 0.319 0.000 1.042 119 G CA 0.780 46.046 45.100 0.277 0.000 0.791 119 G HN 0.841 nan 8.290 nan 0.000 0.502 120 Y N -0.912 119.332 120.300 -0.092 0.000 3.331 120 Y HA 0.217 4.773 4.550 0.010 0.000 0.172 120 Y C 2.192 177.846 175.900 -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 -0.096 0.000 2.556 121 S HA 0.460 4.935 4.470 0.008 0.000 0.216 121 S C -0.364 174.123 174.600 -0.187 0.000 0.970 121 S CA 0.148 58.262 58.200 -0.143 0.000 0.912 121 S CB 0.350 63.492 63.200 -0.097 0.000 0.790 121 S HN 0.006 nan 8.310 nan 0.000 0.504 122 V N 1.819 121.608 119.914 -0.207 0.000 3.120 122 V HA 0.362 4.487 4.120 0.008 0.000 0.303 122 V C -1.103 174.920 176.094 -0.119 0.000 1.238 122 V CA -1.300 60.848 62.300 -0.253 0.000 1.008 122 V CB 1.993 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 1.744 120.412 118.700 -0.054 0.000 2.454 123 N HA 0.274 5.018 4.740 0.008 0.000 0.254 123 N C 0.303 175.857 175.510 0.074 0.000 1.228 123 N CA 0.766 53.845 53.050 0.050 0.000 0.900 123 N CB 1.664 40.184 38.487 0.054 0.000 1.089 123 N HN 0.976 nan 8.380 nan 0.000 0.449 124 G N -0.023 108.848 108.800 0.117 0.000 2.890 124 G HA2 0.418 4.383 3.960 0.008 0.000 0.189 124 G HA3 0.418 4.383 3.960 0.008 0.000 0.189 124 G C 0.731 175.719 174.900 0.146 0.000 1.342 124 G CA -0.222 44.961 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 0.124 4.088 3.960 0.008 0.000 0.219 125 G HA3 0.124 4.088 3.960 0.008 0.000 0.219 125 G C 0.127 175.212 174.900 0.308 0.000 1.182 125 G CA -0.278 44.939 45.100 0.195 0.000 0.791 125 G HN 0.468 nan 8.290 nan 0.000 0.537 126 Y N 1.136 121.464 120.300 0.047 0.000 2.994 126 Y HA 0.466 5.020 4.550 0.008 0.000 0.393 126 Y C 1.010 176.922 175.900 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 -0.204 122.711 122.820 0.158 0.000 2.557 127 A HA 0.366 4.690 4.320 0.008 0.000 0.292 127 A C 0.189 177.802 177.584 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 -1.100 119.133 120.200 0.054 0.000 2.230 128 E HA 0.096 4.451 4.350 0.008 0.000 0.192 128 E C -0.850 175.543 176.600 -0.345 0.000 0.987 128 E CA 1.044 57.390 56.400 -0.089 0.000 0.841 128 E CB 0.120 29.842 29.700 0.037 0.000 0.783 128 E HN 0.515 nan 8.360 nan 0.000 0.481 129 Y N -0.781 119.546 120.300 0.046 0.000 2.581 129 Y HA 0.465 5.019 4.550 0.008 0.000 0.345 129 Y C -0.433 175.509 175.900 0.070 0.000 1.036 129 Y CA -1.127 57.004 58.100 0.052 0.000 1.042 129 Y CB 1.985 40.473 38.460 0.046 0.000 1.289 129 Y HN -0.364 nan 8.280 nan 0.000 0.471 130 V N 2.901 122.948 119.914 0.222 0.000 2.932 130 V HA 0.375 4.500 4.120 0.008 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 2.461 34.382 31.823 0.164 0.000 1.031 130 V HN 0.594 nan 8.190 nan 0.000 0.426 131 L N 3.432 124.773 121.223 0.196 0.000 2.292 131 L HA 0.840 5.185 4.340 0.008 0.000 0.284 131 L C 0.270 177.328 176.870 0.314 0.000 1.065 131 L CA -0.056 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 2.674 125.626 122.820 0.220 0.000 2.479 132 A HA 0.476 4.801 4.320 0.008 0.000 0.296 132 A C -1.423 176.111 177.584 -0.083 0.000 1.121 132 A CA -0.629 51.458 52.037 0.083 0.000 0.743 132 A CB 1.694 20.720 19.000 0.044 0.000 1.323 132 A HN 0.586 nan 8.150 nan 0.000 0.415 133 D N 1.031 121.183 120.400 -0.413 0.000 2.347 133 D HA 0.407 5.052 4.640 0.008 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 41.995 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 0.720 177.999 177.300 -0.036 0.000 1.146 134 P CA 0.900 63.994 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 -2.362 116.315 118.700 -0.038 0.000 2.457 135 N HA -0.058 4.687 4.740 0.008 0.000 0.180 135 N C 0.713 175.957 175.510 -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 38.192 38.487 -0.193 0.000 0.968 135 N HN 0.347 nan 8.380 nan 0.000 0.445 136 Y N -0.491 119.749 120.300 -0.100 0.000 2.500 136 Y HA 0.298 4.852 4.550 0.006 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 0.736 120.660 119.914 0.017 0.000 3.003 137 V HA 0.534 4.659 4.120 0.008 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 1.006 32.837 31.823 0.014 0.000 1.039 137 V HN 0.334 nan 8.190 nan 0.000 0.481 138 G N 5.091 113.918 108.800 0.044 0.000 2.322 138 G HA2 0.517 4.481 3.960 0.008 0.000 0.309 138 G HA3 0.517 4.481 3.960 0.008 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 2.912 123.486 120.570 0.006 0.000 2.347 139 I HA 0.113 4.288 4.170 0.008 0.000 0.294 139 I C 0.683 176.794 176.117 -0.011 0.000 1.090 139 I CA 0.081 61.380 61.300 -0.001 0.000 1.314 139 I CB 0.645 38.638 38.000 -0.012 0.000 1.423 139 I HN 0.234 nan 8.210 nan 0.000 0.503 140 L N 8.505 129.717 121.223 -0.019 0.000 2.436 140 L HA 0.377 4.722 4.340 0.008 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 41.986 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 1.126 32.781 31.700 -0.075 0.000 0.888 142 K N 1.979 122.322 120.400 -0.095 0.000 2.103 142 K HA -0.132 4.193 4.320 0.008 0.000 0.207 142 K C 1.541 178.076 176.600 -0.109 0.000 1.048 142 K CA 1.538 57.765 56.287 -0.100 0.000 0.930 142 K CB -0.235 32.228 32.500 -0.062 0.000 0.716 142 K HN 0.559 nan 8.250 nan 0.000 0.444 143 N N 0.601 119.246 118.700 -0.092 0.000 2.515 143 N HA -0.046 4.698 4.740 0.008 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 0.764 120.601 119.914 -0.128 0.000 2.540 144 V HA 0.245 4.370 4.120 0.008 0.000 0.302 144 V C 0.075 176.048 176.094 -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 2.773 122.881 120.200 -0.153 0.000 2.383 145 E HA 0.211 4.565 4.350 0.008 0.000 0.264 145 E C 0.277 176.786 176.600 -0.151 0.000 1.050 145 E CA -0.153 56.142 56.400 -0.175 0.000 0.896 145 E CB 0.819 30.494 29.700 -0.042 0.000 0.982 145 E HN 0.582 nan 8.360 nan 0.000 0.424 146 F N 1.406 121.326 119.950 -0.051 0.000 2.087 146 F HA -0.329 4.203 4.527 0.008 0.000 0.299 146 F C 2.430 178.215 175.800 -0.026 0.000 1.100 146 F CA 1.593 59.558 58.000 -0.059 0.000 1.226 146 F CB -0.426 38.522 39.000 -0.086 0.000 0.983 146 F HN 0.603 nan 8.300 nan 0.000 0.479 147 A N -0.304 122.621 122.820 0.176 0.000 1.940 147 A HA -0.209 4.116 4.320 0.008 0.000 0.219 147 A C 2.067 179.691 177.584 0.066 0.000 1.176 147 A CA 1.962 54.060 52.037 0.102 0.000 0.631 147 A CB -0.656 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 -0.431 119.794 120.200 0.041 0.000 2.051 148 E HA -0.110 4.245 4.350 0.008 0.000 0.189 148 E C 1.715 178.330 176.600 0.026 0.000 0.979 148 E CA 1.305 57.718 56.400 0.021 0.000 0.803 148 E CB -0.316 29.380 29.700 -0.006 0.000 0.761 148 E HN 0.792 nan 8.360 nan 0.000 0.451 149 I N -0.045 120.534 120.570 0.015 0.000 3.111 149 I HA 0.059 4.234 4.170 0.008 0.000 0.272 149 I C 2.166 178.323 176.117 0.066 0.000 1.268 149 I CA 0.497 61.813 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 2.082 124.953 122.820 0.085 0.000 1.884 150 A HA -0.146 4.178 4.320 0.008 0.000 0.219 150 A C 0.520 178.167 177.584 0.104 0.000 1.197 150 A CA 2.243 54.343 52.037 0.104 0.000 0.637 150 A CB -2.206 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 -0.148 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 1.034 64.200 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 -1.267 119.369 120.570 0.109 0.000 2.335 152 I HA -0.189 3.986 4.170 0.008 0.000 0.251 152 I C 2.079 178.262 176.117 0.111 0.000 1.129 152 I CA 1.186 62.556 61.300 0.117 0.000 1.402 152 I CB -1.138 36.930 38.000 0.113 0.000 1.069 152 I HN -0.059 nan 8.210 nan 0.000 0.424 153 L N -1.104 120.193 121.223 0.122 0.000 2.349 153 L HA -0.264 4.081 4.340 0.008 0.000 0.220 153 L C 2.044 179.026 176.870 0.187 0.000 1.130 153 L CA 1.541 56.469 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 -2.835 116.570 119.300 0.174 0.000 3.193 154 C HA 0.312 4.777 4.460 0.008 0.000 0.411 154 C C 2.770 177.825 174.990 0.109 0.000 1.682 154 C CA 0.487 59.617 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 0.911 123.799 122.820 0.115 0.000 1.940 155 A HA 0.097 4.421 4.320 0.008 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 17.687 19.000 0.114 0.000 0.814 155 A HN 0.890 nan 8.150 nan 0.000 0.446 156 G N -0.121 108.715 108.800 0.059 0.000 2.464 156 G HA2 -0.117 3.848 3.960 0.008 0.000 0.214 156 G HA3 -0.117 3.848 3.960 0.008 0.000 0.214 156 G C 1.638 176.429 174.900 -0.182 0.000 1.218 156 G CA 2.134 47.250 45.100 0.027 0.000 0.794 156 G HN 0.904 nan 8.290 nan 0.000 0.542 157 V N -0.908 118.970 119.914 -0.060 0.000 2.332 157 V HA -0.166 3.959 4.120 0.008 0.000 0.248 157 V C 2.698 178.757 176.094 -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 0.340 114.864 114.554 -0.050 0.000 2.652 158 T HA -0.175 4.179 4.350 0.008 0.000 0.267 158 T C 2.008 176.643 174.700 -0.109 0.000 1.039 158 T CA 2.034 64.094 62.100 -0.067 0.000 1.153 158 T CB -0.453 68.385 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 3.978 4.120 0.008 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 1.664 121.616 120.300 -0.580 0.000 2.145 160 Y HA -0.252 4.307 4.550 0.015 0.000 0.286 160 Y C 2.465 178.163 175.900 -0.336 0.000 1.145 160 Y CA 2.449 60.144 58.100 -0.676 0.000 1.148 160 Y CB -0.392 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 0.407 120.556 120.400 -0.418 0.000 2.097 161 K HA -0.013 4.311 4.320 0.008 0.000 0.205 161 K C 2.304 178.745 176.600 -0.265 0.000 1.050 161 K CA 1.660 57.714 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 0.766 109.452 108.800 -0.191 0.000 2.418 162 G HA2 -0.196 3.769 3.960 0.008 0.000 0.217 162 G HA3 -0.196 3.769 3.960 0.008 0.000 0.217 162 G C 1.536 176.360 174.900 -0.128 0.000 1.158 162 G CA 0.919 45.946 45.100 -0.122 0.000 0.771 162 G HN 0.308 nan 8.290 nan 0.000 0.545 163 L N -0.060 121.060 121.223 -0.172 0.000 2.083 163 L HA -0.048 4.297 4.340 0.008 0.000 0.209 163 L C 2.975 179.744 176.870 -0.169 0.000 1.083 163 L CA 1.160 55.915 54.840 -0.143 0.000 0.752 163 L CB -0.228 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 -0.551 119.681 120.400 -0.281 0.000 2.097 164 K HA -0.170 4.155 4.320 0.008 0.000 0.206 164 K C 2.095 178.619 176.600 -0.128 0.000 1.049 164 K CA 0.898 57.039 56.287 -0.244 0.000 0.933 164 K CB -0.091 32.188 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 -0.103 0.000 2.291 165 Q HA -0.094 4.251 4.340 0.008 0.000 0.205 165 Q C 2.015 177.998 176.000 -0.029 0.000 0.970 165 Q CA 1.636 57.420 55.803 -0.032 0.000 0.876 165 Q CB -0.294 28.441 28.738 -0.005 0.000 0.935 165 Q HN 0.511 nan 8.270 nan 0.000 0.455 166 T N -2.298 112.234 114.554 -0.037 0.000 3.023 166 T HA -0.027 4.327 4.350 0.008 0.000 0.266 166 T C 0.781 175.470 174.700 -0.018 0.000 1.093 166 T CA 0.495 62.587 62.100 -0.013 0.000 1.129 166 T CB 0.052 68.922 68.868 0.004 0.000 0.899 166 T HN 0.178 nan 8.240 nan 0.000 0.491 167 N N 1.174 119.852 118.700 -0.035 0.000 2.741 167 N HA -0.133 4.611 4.740 0.008 0.000 0.251 167 N C 0.091 175.590 175.510 -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 0.658 123.475 122.820 -0.005 0.000 2.450 168 A HA 0.402 4.726 4.320 0.008 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 19.527 19.000 0.043 0.000 1.031 168 A HN 0.263 nan 8.150 nan 0.000 0.494 169 R N 2.680 123.137 120.500 -0.072 0.000 2.549 169 R HA 0.440 4.785 4.340 0.008 0.000 0.267 169 R C -2.494 173.739 176.300 -0.111 0.000 1.045 169 R CA -1.952 54.102 56.100 -0.077 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 0.506 177.712 177.300 -0.157 0.000 1.187 170 P CA 0.861 63.883 63.100 -0.130 0.000 0.766 170 P CB 0.544 32.190 31.700 -0.090 0.000 0.820 171 G N 1.214 109.871 108.800 -0.238 0.000 2.217 171 G HA2 -0.221 3.743 3.960 0.008 0.000 0.246 171 G HA3 -0.221 3.743 3.960 0.008 0.000 0.246 171 G C 0.191 175.014 174.900 -0.128 0.000 0.990 171 G CA -0.089 44.902 45.100 -0.182 0.000 0.627 171 G HN 0.593 nan 8.290 nan 0.000 0.522 172 Q N -1.404 118.264 119.800 -0.219 0.000 2.166 172 Q HA 0.609 4.953 4.340 0.008 0.000 0.226 172 Q C -0.562 175.406 176.000 -0.053 0.000 0.989 172 Q CA -0.857 54.788 55.803 -0.264 0.000 0.966 172 Q CB 0.968 29.366 28.738 -0.566 0.000 1.173 172 Q HN 0.330 nan 8.270 nan 0.000 0.509 173 W N 0.240 121.690 121.300 0.251 0.000 2.570 173 W HA 0.567 5.230 4.660 0.005 0.000 0.337 173 W C -0.897 175.741 176.519 0.197 0.000 1.067 173 W CA -0.457 57.053 57.345 0.274 0.000 1.229 173 W CB 1.370 30.998 29.460 0.281 0.000 1.355 173 W HN 0.201 nan 8.180 nan 0.000 0.555 174 V N 3.209 123.351 119.914 0.379 0.000 2.577 174 V HA 0.810 4.935 4.120 0.008 0.000 0.303 174 V C -0.815 175.424 176.094 0.242 0.000 1.042 174 V CA -0.885 61.557 62.300 0.236 0.000 0.872 174 V CB 1.240 33.135 31.823 0.121 0.000 0.998 174 V HN 0.608 nan 8.190 nan 0.000 0.423 175 A N 7.722 130.646 122.820 0.173 0.000 2.260 175 A HA 0.769 5.094 4.320 0.008 0.000 0.308 175 A C -0.415 177.224 177.584 0.092 0.000 1.254 175 A CA -0.429 51.687 52.037 0.132 0.000 0.874 175 A CB 0.253 19.299 19.000 0.076 0.000 1.153 175 A HN 0.832 nan 8.150 nan 0.000 0.527 176 I N 2.907 123.533 120.570 0.093 0.000 2.307 176 I HA 0.151 4.325 4.170 0.008 0.000 0.287 176 I C 0.696 176.851 176.117 0.063 0.000 1.054 176 I CA -0.139 61.204 61.300 0.071 0.000 1.218 176 I CB 1.541 39.586 38.000 0.075 0.000 1.398 176 I HN 0.586 nan 8.210 nan 0.000 0.475 177 S N 5.818 121.547 115.700 0.049 0.000 2.405 177 S HA 0.578 5.053 4.470 0.008 0.000 0.291 177 S C 0.314 174.943 174.600 0.050 0.000 1.137 177 S CA 0.092 58.319 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 4.601 113.435 108.800 0.057 0.000 3.251 178 G HA2 -0.121 3.844 3.960 0.008 0.000 0.680 178 G HA3 -0.121 3.844 3.960 0.008 0.000 0.680 178 G C -0.726 174.219 174.900 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 4.660 4.170 0.008 0.000 0.295 179 I C 1.373 177.565 176.117 0.126 0.000 1.137 179 I CA 0.718 62.085 61.300 0.111 0.000 1.256 179 I CB 0.489 38.552 38.000 0.106 0.000 1.648 179 I HN 0.672 nan 8.210 nan 0.000 0.570 180 G N 0.772 109.652 108.800 0.135 0.000 3.271 180 G HA2 0.426 4.391 3.960 0.008 0.000 0.174 180 G HA3 0.426 4.391 3.960 0.008 0.000 0.174 180 G C 1.160 176.194 174.900 0.224 0.000 1.385 180 G CA 0.171 45.350 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 3.831 3.960 0.008 0.000 0.218 181 G HA3 -0.134 3.831 3.960 0.008 0.000 0.218 181 G C 1.682 176.761 174.900 0.297 0.000 1.180 181 G CA 1.281 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 1.096 122.428 121.223 0.181 0.000 2.162 182 L HA 0.256 4.600 4.340 0.008 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 0.106 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 3.645 3.960 0.008 0.000 0.217 183 G HA3 -0.320 3.645 3.960 0.008 0.000 0.217 183 G C 1.538 176.509 174.900 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 4.659 4.556 0.009 0.000 0.287 184 H C 2.247 177.611 175.328 0.059 0.000 1.033 184 H CA 1.262 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 0.926 120.511 119.914 -0.548 0.000 3.052 185 V HA 0.218 4.343 4.120 0.008 0.000 0.254 185 V C 2.540 178.647 176.094 0.022 0.000 1.100 185 V CA 1.117 63.210 62.300 -0.345 0.000 1.112 185 V CB -0.730 30.934 31.823 -0.265 0.000 0.738 185 V HN 0.565 nan 8.190 nan 0.000 0.469 186 A N -0.282 122.558 122.820 0.034 0.000 2.014 186 A HA -0.059 4.266 4.320 0.008 0.000 0.218 186 A C 2.221 179.851 177.584 0.077 0.000 1.163 186 A CA 1.790 53.880 52.037 0.089 0.000 0.652 186 A CB -0.499 18.527 19.000 0.043 0.000 0.808 186 A HN 0.430 nan 8.150 nan 0.000 0.449 187 V N 0.021 119.960 119.914 0.042 0.000 2.515 187 V HA -0.291 3.833 4.120 0.008 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 4.205 4.340 0.008 0.000 0.197 188 Q C 2.192 178.098 176.000 -0.158 0.000 0.964 188 Q CA 1.696 57.430 55.803 -0.115 0.000 0.838 188 Q CB -0.221 28.401 28.738 -0.195 0.000 0.906 188 Q HN 0.674 nan 8.270 nan 0.000 0.444 189 Y N 0.663 120.891 120.300 -0.120 0.000 2.163 189 Y HA -0.222 4.333 4.550 0.008 0.000 0.288 189 Y C 2.528 178.346 175.900 -0.136 0.000 1.136 189 Y CA 1.095 59.079 58.100 -0.193 0.000 1.147 189 Y CB -0.359 37.991 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 4.064 4.320 0.008 0.000 0.218 190 A C 2.134 179.697 177.584 -0.035 0.000 1.181 190 A CA 1.963 54.006 52.037 0.010 0.000 0.627 190 A CB -0.549 18.460 19.000 0.014 0.000 0.818 190 A HN 0.274 nan 8.150 nan 0.000 0.445 191 R N -0.180 120.296 120.500 -0.040 0.000 2.070 191 R HA -0.017 4.328 4.340 0.008 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 -1.052 29.216 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 2.172 192 A HA -0.049 4.276 4.320 0.008 0.000 0.216 192 A C 1.526 179.191 177.584 0.134 0.000 1.154 192 A CA 1.063 53.147 52.037 0.078 0.000 0.701 192 A CB -0.386 18.715 19.000 0.169 0.000 0.789 192 A HN 0.293 nan 8.150 nan 0.000 0.465 193 M N -1.142 118.490 119.600 0.055 0.000 2.475 193 M HA 0.236 4.721 4.480 0.008 0.000 0.261 193 M C 1.147 177.433 176.300 -0.023 0.000 1.177 193 M CA 0.629 55.964 55.300 0.058 0.000 0.979 193 M CB 0.458 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 1.400 110.159 108.800 -0.069 0.000 2.153 194 G HA2 -0.243 3.722 3.960 0.008 0.000 0.252 194 G HA3 -0.243 3.722 3.960 0.008 0.000 0.252 194 G C -0.111 174.622 174.900 -0.279 0.000 0.994 194 G CA -0.032 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 0.801 121.873 121.223 -0.252 0.000 2.343 195 L HA 0.504 4.849 4.340 0.008 0.000 0.275 195 L C 0.583 177.185 176.870 -0.446 0.000 1.056 195 L CA -1.278 53.375 54.840 -0.313 0.000 0.804 195 L CB 0.969 42.944 42.059 -0.140 0.000 1.203 195 L HN 0.096 nan 8.230 nan 0.000 0.440 196 H N 1.999 120.772 119.070 -0.494 0.000 2.580 196 H HA 0.300 4.861 4.556 0.008 0.000 0.322 196 H C -0.564 174.456 175.328 -0.513 0.000 1.082 196 H CA -0.293 55.244 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 2.334 122.176 119.914 -0.119 0.000 2.435 197 V HA 0.478 4.603 4.120 0.008 0.000 0.290 197 V C 0.249 176.573 176.094 0.384 0.000 1.030 197 V CA -0.860 61.530 62.300 0.150 0.000 0.881 197 V CB 1.498 33.369 31.823 0.081 0.000 0.983 197 V HN 0.893 nan 8.190 nan 0.000 0.445 198 A N 3.950 127.022 122.820 0.421 0.000 2.291 198 A HA 0.857 5.182 4.320 0.008 0.000 0.311 198 A C 0.050 177.741 177.584 0.179 0.000 1.224 198 A CA -0.388 51.843 52.037 0.323 0.000 0.821 198 A CB 0.914 20.059 19.000 0.241 0.000 1.172 198 A HN 1.215 nan 8.150 nan 0.000 0.494 199 A N 2.824 125.727 122.820 0.139 0.000 2.274 199 A HA 0.719 5.043 4.320 0.008 0.000 0.309 199 A C -0.642 176.987 177.584 0.076 0.000 1.226 199 A CA -0.245 51.852 52.037 0.101 0.000 0.853 199 A CB -0.009 19.049 19.000 0.096 0.000 1.146 199 A HN 0.675 nan 8.150 nan 0.000 0.518 200 I N 2.366 122.975 120.570 0.066 0.000 2.465 200 I HA 0.543 4.717 4.170 0.008 0.000 0.291 200 I C -0.009 176.140 176.117 0.052 0.000 1.014 200 I CA 0.102 61.433 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 3.680 124.108 120.400 0.048 0.000 2.838 201 D HA 0.445 5.090 4.640 0.008 0.000 0.334 201 D C -0.539 175.787 176.300 0.043 0.000 1.315 201 D CA -0.313 53.716 54.000 0.049 0.000 0.917 201 D CB 1.892 42.725 40.800 0.054 0.000 1.435 201 D HN 0.455 nan 8.370 nan 0.000 0.517 202 I N -1.416 119.180 120.570 0.043 0.000 3.966 202 I HA 0.468 4.642 4.170 0.008 0.000 0.324 202 I C -0.482 175.657 176.117 0.036 0.000 1.517 202 I CA -0.283 61.040 61.300 0.039 0.000 1.117 202 I CB 0.791 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 1.086 121.509 120.400 0.037 0.000 2.736 203 D HA 0.182 4.827 4.640 0.008 0.000 0.243 203 D C 0.362 176.683 176.300 0.034 0.000 1.304 203 D CA -0.267 53.754 54.000 0.034 0.000 0.934 203 D CB 1.840 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 2.511 122.929 120.400 0.030 0.000 2.178 204 D HA -0.132 4.513 4.640 0.008 0.000 0.201 204 D C 1.707 178.027 176.300 0.032 0.000 0.980 204 D CA 1.128 55.146 54.000 0.030 0.000 0.842 204 D CB 0.211 41.027 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 4.109 4.320 0.008 0.000 0.216 205 A C 2.124 179.730 177.584 0.036 0.000 1.186 205 A CA 1.471 53.526 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 -0.975 119.448 120.400 0.039 0.000 2.097 206 K HA -0.038 4.287 4.320 0.008 0.000 0.205 206 K C 1.707 178.341 176.600 0.056 0.000 1.050 206 K CA 1.062 57.377 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 1.282 122.536 121.223 0.051 0.000 2.141 207 L HA -0.137 4.207 4.340 0.008 0.000 0.209 207 L C 2.262 179.164 176.870 0.053 0.000 1.094 207 L CA 1.668 56.540 54.840 0.054 0.000 0.763 207 L CB -0.517 41.570 42.059 0.048 0.000 0.908 207 L HN 0.129 nan 8.230 nan 0.000 0.437 208 E N -0.371 119.856 120.200 0.046 0.000 2.072 208 E HA -0.219 4.136 4.350 0.008 0.000 0.191 208 E C 2.112 178.741 176.600 0.048 0.000 0.985 208 E CA 1.108 57.534 56.400 0.043 0.000 0.801 208 E CB -0.456 29.266 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 4.305 4.340 0.008 0.000 0.209 209 L C 2.180 179.093 176.870 0.072 0.000 1.083 209 L CA 2.253 57.129 54.840 0.060 0.000 0.752 209 L CB -1.048 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 -0.333 122.533 122.820 0.076 0.000 1.908 210 A HA -0.246 4.079 4.320 0.008 0.000 0.218 210 A C 2.459 180.084 177.584 0.069 0.000 1.181 210 A CA 1.985 54.071 52.037 0.080 0.000 0.627 210 A CB -0.578 18.472 19.000 0.083 0.000 0.818 210 A HN 0.522 nan 8.150 nan 0.000 0.445 211 R N -0.427 120.110 120.500 0.063 0.000 2.092 211 R HA -0.074 4.271 4.340 0.008 0.000 0.231 211 R C 2.145 178.473 176.300 0.047 0.000 1.119 211 R CA 1.501 57.635 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 0.490 120.917 120.400 0.045 0.000 2.147 212 K HA -0.088 4.237 4.320 0.008 0.000 0.205 212 K C 1.791 178.411 176.600 0.033 0.000 1.049 212 K CA 1.011 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 -0.840 120.407 121.223 0.041 0.000 2.554 213 L HA 0.086 4.430 4.340 0.008 0.000 0.226 213 L C 1.303 178.184 176.870 0.017 0.000 1.137 213 L CA 0.543 55.401 54.840 0.030 0.000 0.863 213 L CB 0.202 42.288 42.059 0.045 0.000 0.985 213 L HN 0.479 nan 8.230 nan 0.000 0.451 214 G N -0.660 108.156 108.800 0.026 0.000 2.318 214 G HA2 -0.143 3.821 3.960 0.008 0.000 0.172 214 G HA3 -0.143 3.821 3.960 0.008 0.000 0.172 214 G C 0.373 175.295 174.900 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 1.045 123.900 122.820 0.059 0.000 2.520 215 A HA 0.601 4.926 4.320 0.008 0.000 0.245 215 A C 1.510 179.161 177.584 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 19.419 19.000 0.106 0.000 1.004 215 A HN 1.505 nan 8.150 nan 0.000 0.499 216 S N 1.492 117.291 115.700 0.164 0.000 2.524 216 S HA 0.323 4.798 4.470 0.008 0.000 0.215 216 S C 0.034 174.771 174.600 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 0.796 nan 8.310 nan 0.000 0.501 217 L N 1.393 122.773 121.223 0.262 0.000 2.410 217 L HA 0.722 5.067 4.340 0.008 0.000 0.270 217 L C -1.183 175.763 176.870 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 0.145 0.000 1.285 217 L HN 0.015 nan 8.230 nan 0.000 0.409 218 T N 3.876 118.476 114.554 0.077 0.000 2.876 218 T HA 0.832 5.187 4.350 0.008 0.000 0.289 218 T C -1.446 173.277 174.700 0.039 0.000 1.014 218 T CA -0.387 61.751 62.100 0.063 0.000 0.986 218 T CB 1.718 70.622 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 4.579 4.120 0.008 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 2.027 33.857 31.823 0.012 0.000 1.014 219 V HN 0.802 nan 8.190 nan 0.000 0.429 220 N N 3.088 121.802 118.700 0.024 0.000 2.420 220 N HA 0.328 5.072 4.740 0.008 0.000 0.249 220 N C 0.969 176.492 175.510 0.022 0.000 1.033 220 N CA 0.297 53.362 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 4.237 127.072 122.820 0.025 0.000 2.125 221 A HA -0.091 4.234 4.320 0.008 0.000 0.219 221 A C 2.051 179.648 177.584 0.022 0.000 1.156 221 A CA 1.058 53.108 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 4.404 4.340 0.008 0.000 0.203 222 R C 2.001 178.311 176.300 0.017 0.000 1.010 222 R CA 0.912 57.025 56.100 0.022 0.000 1.008 222 R CB 0.015 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 4.360 4.340 0.008 0.000 0.209 223 Q C -0.308 175.697 176.000 0.009 0.000 0.920 223 Q CA 0.581 56.391 55.803 0.012 0.000 0.901 223 Q CB 0.809 29.555 28.738 0.013 0.000 1.021 223 Q HN 0.318 nan 8.270 nan 0.000 0.519 224 E N -0.099 120.106 120.200 0.008 0.000 2.412 224 E HA 0.245 4.600 4.350 0.008 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 4.786 4.640 0.008 0.000 0.260 225 D C -1.647 174.645 176.300 -0.013 0.000 1.252 225 D CA -2.109 51.888 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 0.486 63.576 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 3.828 4.120 0.008 0.000 0.248 227 V C 2.462 178.526 176.094 -0.049 0.000 1.054 227 V CA 2.556 64.831 62.300 -0.043 0.000 1.015 227 V CB -1.619 30.182 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 4.309 4.350 0.008 0.000 0.194 228 E C 2.089 178.656 176.600 -0.055 0.000 0.997 228 E CA 1.074 57.448 56.400 -0.045 0.000 0.845 228 E CB -0.319 29.361 29.700 -0.033 0.000 0.782 228 E HN 0.525 nan 8.360 nan 0.000 0.491 229 A N 1.997 124.785 122.820 -0.053 0.000 1.873 229 A HA -0.100 4.225 4.320 0.008 0.000 0.215 229 A C 2.245 179.771 177.584 -0.097 0.000 1.186 229 A CA 1.072 53.071 52.037 -0.062 0.000 0.616 229 A CB -0.347 18.625 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 3.990 4.170 0.008 0.000 0.242 230 I C 2.556 178.571 176.117 -0.169 0.000 1.091 230 I CA 1.208 62.416 61.300 -0.153 0.000 1.368 230 I CB -1.479 36.449 38.000 -0.120 0.000 1.058 230 I HN 0.366 nan 8.210 nan 0.000 0.410 231 Q N 0.106 119.833 119.800 -0.123 0.000 2.124 231 Q HA -0.192 4.153 4.340 0.008 0.000 0.202 231 Q C 2.332 178.264 176.000 -0.114 0.000 0.977 231 Q CA 1.250 56.983 55.803 -0.115 0.000 0.850 231 Q CB -0.405 28.283 28.738 -0.083 0.000 0.901 231 Q HN 0.516 nan 8.270 nan 0.000 0.429 232 R N 0.498 120.937 120.500 -0.102 0.000 2.062 232 R HA -0.100 4.245 4.340 0.008 0.000 0.226 232 R C 1.082 177.314 176.300 -0.113 0.000 1.125 232 R CA 1.311 57.357 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 0.409 120.721 120.400 -0.146 0.000 2.194 233 D HA -0.064 4.581 4.640 0.008 0.000 0.204 233 D C 1.673 177.810 176.300 -0.272 0.000 0.964 233 D CA 1.451 55.343 54.000 -0.180 0.000 0.846 233 D CB 0.244 40.933 40.800 -0.184 0.000 0.962 233 D HN 0.555 nan 8.370 nan 0.000 0.490 234 I N -5.656 114.701 120.570 -0.355 0.000 4.442 234 I HA 0.404 4.579 4.170 0.008 0.000 0.331 234 I C 1.095 177.025 176.117 -0.312 0.000 1.364 234 I CA 0.256 61.266 61.300 -0.483 0.000 1.207 234 I CB 0.970 38.333 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 0.048 4.012 3.960 0.008 0.000 0.249 235 G HA3 0.048 4.012 3.960 0.008 0.000 0.249 235 G C 0.686 175.481 174.900 -0.176 0.000 0.981 235 G CA 0.076 45.079 45.100 -0.162 0.000 0.665 235 G HN 1.737 nan 8.290 nan 0.000 0.528 236 G N -1.577 107.100 108.800 -0.206 0.000 2.770 236 G HA2 0.538 4.503 3.960 0.008 0.000 0.686 236 G HA3 0.538 4.503 3.960 0.008 0.000 0.686 236 G C -0.040 174.732 174.900 -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 2.107 124.853 122.820 -0.124 0.000 2.331 237 A HA 0.714 5.039 4.320 0.008 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 0.898 nan 8.150 nan 0.000 0.497 238 H N 2.055 121.206 119.070 0.135 0.000 2.387 238 H HA -0.045 4.514 4.556 0.006 0.000 0.299 238 H C 1.158 176.527 175.328 0.068 0.000 1.090 238 H CA 1.446 57.552 56.048 0.095 0.000 1.332 238 H CB 0.278 30.107 29.762 0.110 0.000 1.386 238 H HN 0.684 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 4.452 3.960 0.008 0.000 0.302 239 G HA3 0.487 4.452 3.960 0.008 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 1.505 121.450 119.914 0.052 0.000 2.623 240 V HA 0.494 4.619 4.120 0.008 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 1.686 33.515 31.823 0.010 0.000 1.002 240 V HN 0.702 nan 8.190 nan 0.000 0.424 241 L N 6.434 127.674 121.223 0.027 0.000 2.294 241 L HA 0.641 4.986 4.340 0.008 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 4.394 4.120 0.008 0.000 0.261 242 V C 0.969 177.064 176.094 0.002 0.000 1.058 242 V CA -0.092 62.219 62.300 0.017 0.000 0.897 242 V CB 0.350 32.195 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 0.182 4.537 4.350 0.008 0.000 0.254 243 T C 1.277 175.978 174.700 0.002 0.000 1.060 243 T CA 0.728 62.832 62.100 0.006 0.000 1.135 243 T CB 0.202 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 0.165 4.489 4.320 0.008 0.000 0.231 244 A C 1.236 178.831 177.584 0.018 0.000 1.055 244 A CA 0.080 52.136 52.037 0.030 0.000 0.756 244 A CB 0.116 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 2.319 122.245 119.914 0.020 0.000 3.621 245 V HA 0.045 4.169 4.120 0.008 0.000 0.285 245 V C 1.364 177.531 176.094 0.120 0.000 1.346 245 V CA 0.844 63.166 62.300 0.038 0.000 1.104 245 V CB -1.022 30.790 31.823 -0.019 0.000 0.913 245 V HN 0.883 nan 8.190 nan 0.000 0.432 246 S N 1.636 117.411 115.700 0.125 0.000 2.612 246 S HA 0.057 4.532 4.470 0.008 0.000 0.253 246 S C 1.235 175.993 174.600 0.263 0.000 1.346 246 S CA 0.649 58.944 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 0.265 119.101 118.700 0.227 0.000 2.499 247 N HA 0.048 4.793 4.740 0.008 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 -0.247 38.268 38.487 0.048 0.000 1.125 247 N HN 0.561 nan 8.380 nan 0.000 0.436 248 S N 0.319 116.132 115.700 0.188 0.000 2.436 248 S HA 0.203 4.677 4.470 0.008 0.000 0.228 248 S C 2.054 176.752 174.600 0.164 0.000 1.014 248 S CA 0.427 58.721 58.200 0.157 0.000 0.950 248 S CB -0.349 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 1.857 124.780 122.820 0.172 0.000 1.908 249 A HA -0.028 4.297 4.320 0.008 0.000 0.218 249 A C 1.907 179.576 177.584 0.141 0.000 1.181 249 A CA 1.667 53.783 52.037 0.131 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 4.449 4.527 0.006 0.000 0.298 250 F C 2.304 178.135 175.800 0.051 0.000 1.113 250 F CA 1.786 59.801 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 -0.025 0.000 2.422 251 G HA2 -0.237 3.728 3.960 0.008 0.000 0.218 251 G HA3 -0.237 3.728 3.960 0.008 0.000 0.218 251 G C 1.472 176.281 174.900 -0.152 0.000 1.146 251 G CA 0.775 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 0.061 119.819 119.800 -0.069 0.000 2.230 252 Q HA 0.139 4.484 4.340 0.008 0.000 0.202 252 Q C 2.964 178.909 176.000 -0.092 0.000 0.963 252 Q CA 0.822 56.590 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 1.317 124.061 122.820 -0.127 0.000 1.877 253 A HA -0.169 4.155 4.320 0.008 0.000 0.216 253 A C 2.009 179.490 177.584 -0.171 0.000 1.186 253 A CA 1.038 52.999 52.037 -0.126 0.000 0.620 253 A CB -0.444 18.484 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 -0.211 3.964 4.170 0.008 0.000 0.245 254 I C 2.628 178.656 176.117 -0.148 0.000 1.097 254 I CA 1.729 62.878 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 -0.077 108.645 108.800 -0.128 0.000 2.484 255 G HA2 -0.169 3.796 3.960 0.008 0.000 0.218 255 G HA3 -0.169 3.796 3.960 0.008 0.000 0.218 255 G C 1.676 176.530 174.900 -0.076 0.000 1.130 255 G CA 0.113 45.162 45.100 -0.085 0.000 0.784 255 G HN 0.280 nan 8.290 nan 0.000 0.543 256 M N 0.690 120.243 119.600 -0.078 0.000 2.558 256 M HA 0.263 4.748 4.480 0.008 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 32.868 32.600 -0.054 0.000 1.426 256 M HN 0.197 nan 8.290 nan 0.000 0.488 257 A N 1.522 124.298 122.820 -0.073 0.000 2.388 257 A HA 0.310 4.635 4.320 0.008 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 1.557 121.995 120.500 -0.104 0.000 2.637 258 R HA 0.225 4.570 4.340 0.008 0.000 0.269 258 R C -0.145 176.104 176.300 -0.084 0.000 1.089 258 R CA -0.481 55.538 56.100 -0.136 0.000 1.177 258 R CB 0.417 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 0.946 121.400 120.500 -0.076 0.000 2.522 259 R HA 0.043 4.387 4.340 0.008 0.000 0.284 259 R C 0.742 177.034 176.300 -0.013 0.000 1.032 259 R CA 1.158 57.229 56.100 -0.048 0.000 1.049 259 R CB 0.348 30.620 30.300 -0.047 0.000 0.956 259 R HN 1.027 nan 8.270 nan 0.000 0.422 260 G N 1.823 110.633 108.800 0.016 0.000 2.162 260 G HA2 -0.265 3.699 3.960 0.008 0.000 0.260 260 G HA3 -0.265 3.699 3.960 0.008 0.000 0.260 260 G C 0.519 175.497 174.900 0.130 0.000 0.976 260 G CA 0.065 45.219 45.100 0.089 0.000 0.655 260 G HN 0.889 nan 8.290 nan 0.000 0.533 261 G N -1.262 107.585 108.800 0.079 0.000 2.580 261 G HA2 0.596 4.561 3.960 0.008 0.000 0.278 261 G HA3 0.596 4.561 3.960 0.008 0.000 0.278 261 G C -0.210 174.763 174.900 0.121 0.000 1.212 261 G CA 0.576 45.724 45.100 0.080 0.000 0.939 261 G HN 0.651 nan 8.290 nan 0.000 0.513 262 T N 0.235 114.841 114.554 0.086 0.000 2.841 262 T HA 0.424 4.779 4.350 0.008 0.000 0.285 262 T C -0.576 174.154 174.700 0.049 0.000 0.991 262 T CA -0.085 62.066 62.100 0.085 0.000 0.966 262 T CB 1.382 70.276 68.868 0.042 0.000 0.962 262 T HN 0.261 nan 8.240 nan 0.000 0.438 263 I N 3.072 123.666 120.570 0.040 0.000 2.307 263 I HA 0.511 4.686 4.170 0.008 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 38.995 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 5.037 4.320 0.008 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 4.721 4.340 0.008 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 1.350 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 1.948 121.815 119.914 -0.078 0.000 3.371 266 V HA 0.224 4.349 4.120 0.008 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 0.261 109.004 108.800 -0.095 0.000 2.491 267 G HA2 0.351 4.316 3.960 0.008 0.000 0.238 267 G HA3 0.351 4.316 3.960 0.008 0.000 0.238 267 G C -0.255 174.557 174.900 -0.146 0.000 1.277 267 G CA -0.115 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 3.561 124.714 121.223 -0.117 0.000 3.030 268 L HA 0.240 4.585 4.340 0.008 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 42.789 42.059 -0.257 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 -0.870 62.304 63.100 0.124 0.000 0.784 269 P CB 0.228 32.061 31.700 0.222 0.000 0.923 270 P HA 0.402 nan 4.420 nan 0.000 0.282 270 P C 0.061 177.472 177.300 0.184 0.000 1.259 270 P CA 0.251 63.451 63.100 0.167 0.000 0.826 270 P CB 0.862 32.662 31.700 0.167 0.000 1.064 271 G N 1.324 110.194 108.800 0.116 0.000 2.746 271 G HA2 -0.117 3.848 3.960 0.008 0.000 0.685 271 G HA3 -0.117 3.848 3.960 0.008 0.000 0.685 271 G C -1.269 173.705 174.900 0.124 0.000 1.350 271 G CA -0.762 44.369 45.100 0.052 0.000 0.837 271 G HN 0.567 nan 8.290 nan 0.000 0.564 272 D N -0.286 120.128 120.400 0.024 0.000 2.302 272 D HA 0.613 5.258 4.640 0.008 0.000 0.248 272 D C -0.038 176.271 176.300 0.015 0.000 1.094 272 D CA 0.395 54.440 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 2.262 122.104 119.950 -0.179 0.000 2.449 273 F HA 0.303 4.837 4.527 0.010 0.000 0.342 273 F C -1.671 174.140 175.800 0.019 0.000 1.127 273 F CA -2.417 55.492 58.000 -0.151 0.000 0.975 273 F CB 1.257 39.939 39.000 -0.529 0.000 1.146 273 F HN 0.024 nan 8.300 nan 0.000 0.444 274 P HA 0.135 nan 4.420 nan 0.000 0.267 274 P C -0.741 176.735 177.300 0.294 0.000 1.205 274 P CA -0.046 63.162 63.100 0.180 0.000 0.765 274 P CB 0.783 32.542 31.700 0.099 0.000 0.828 275 T N 4.039 118.737 114.554 0.239 0.000 2.848 275 T HA 0.399 4.754 4.350 0.008 0.000 0.285 275 T C -2.538 172.230 174.700 0.112 0.000 0.995 275 T CA -1.539 60.693 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 0.690 178.034 177.300 0.074 0.000 1.211 276 P CA -0.082 63.059 63.100 0.068 0.000 0.810 276 P CB 0.099 31.828 31.700 0.050 0.000 0.815 277 I N 1.841 122.465 120.570 0.089 0.000 2.127 277 I HA -0.278 3.897 4.170 0.008 0.000 0.241 277 I C 1.967 178.151 176.117 0.112 0.000 1.075 277 I CA 1.383 62.734 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 2.042 121.983 119.950 -0.015 0.000 2.095 278 F HA -0.301 4.232 4.527 0.011 0.000 0.298 278 F C 2.294 178.078 175.800 -0.027 0.000 1.104 278 F CA 1.900 59.888 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 -0.141 4.503 4.640 0.008 0.000 0.197 279 D C 2.529 178.771 176.300 -0.098 0.000 0.984 279 D CA 1.638 55.614 54.000 -0.039 0.000 0.826 279 D CB -0.505 40.301 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 3.940 4.120 0.008 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 -0.340 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 3.929 4.120 0.008 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 -0.579 31.181 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 -0.126 4.219 4.340 0.008 0.000 0.212 282 L C 2.141 178.876 176.870 -0.226 0.000 1.103 282 L CA 1.806 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 -0.755 119.531 120.400 -0.191 0.000 2.374 283 K HA 0.253 4.578 4.320 0.008 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 0.212 32.645 32.500 -0.112 0.000 0.848 283 K HN 0.268 nan 8.250 nan 0.000 0.528 284 G N 2.629 111.351 108.800 -0.131 0.000 2.366 284 G HA2 -0.266 3.699 3.960 0.008 0.000 0.299 284 G HA3 -0.266 3.699 3.960 0.008 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 -0.433 120.680 121.223 -0.184 0.000 2.395 285 L HA 0.543 4.887 4.340 0.008 0.000 0.269 285 L C 0.650 177.356 176.870 -0.273 0.000 1.133 285 L CA -0.684 54.078 54.840 -0.130 0.000 0.812 285 L CB 0.769 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 1.914 120.970 119.070 -0.022 0.000 2.538 286 H HA 0.565 5.136 4.556 0.025 0.000 0.353 286 H C -0.745 174.576 175.328 -0.011 0.000 1.109 286 H CA -0.384 55.654 56.048 -0.015 0.000 1.192 286 H CB 1.798 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 4.733 4.170 0.008 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 4.781 127.622 122.820 0.035 0.000 2.319 288 A HA 0.772 5.097 4.320 0.008 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 20.140 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 4.442 3.960 0.008 0.000 0.284 289 G HA3 0.478 4.442 3.960 0.008 0.000 0.284 289 G C -0.206 174.668 174.900 -0.042 0.000 1.172 289 G CA -0.024 45.036 45.100 -0.066 0.000 0.854 289 G HN 0.833 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 5.028 4.470 0.008 0.000 0.308 290 S C -0.555 174.019 174.600 -0.044 0.000 1.113 290 S CA -0.709 57.485 58.200 -0.010 0.000 1.049 290 S CB 0.414 63.605 63.200 -0.015 0.000 1.001 290 S HN 0.493 nan 8.310 nan 0.000 0.480 291 I N 5.145 125.709 120.570 -0.011 0.000 2.354 291 I HA 0.491 4.666 4.170 0.008 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 0.470 38.463 38.000 -0.012 0.000 1.342 291 I HN 0.583 nan 8.210 nan 0.000 0.457 292 V N 3.021 122.903 119.914 -0.053 0.000 0.694 292 V HA -0.218 3.906 4.120 0.008 0.000 0.092 292 V C 0.579 176.679 176.094 0.009 0.000 0.776 292 V CA 1.069 63.364 62.300 -0.007 0.000 3.097 292 V CB -1.930 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 -2.424 106.403 108.800 0.045 0.000 2.682 293 G HA2 0.602 4.567 3.960 0.008 0.000 0.290 293 G HA3 0.602 4.567 3.960 0.008 0.000 0.290 293 G C -0.886 174.021 174.900 0.013 0.000 1.425 293 G CA 0.153 45.255 45.100 0.003 0.000 0.807 293 G HN 1.142 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 4.663 4.350 0.008 0.000 0.278 294 T C 1.829 176.527 174.700 -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 -0.177 0.000 1.058 294 T HN 0.437 nan 8.240 nan 0.000 0.529 295 R N 0.809 121.311 120.500 0.002 0.000 2.127 295 R HA -0.078 4.267 4.340 0.008 0.000 0.238 295 R C 2.458 178.747 176.300 -0.019 0.000 1.134 295 R CA 1.430 57.523 56.100 -0.012 0.000 0.975 295 R CB -0.428 29.826 30.300 -0.078 0.000 0.865 295 R HN 0.640 nan 8.270 nan 0.000 0.447 296 A N 1.301 124.101 122.820 -0.034 0.000 1.898 296 A HA -0.172 4.152 4.320 0.008 0.000 0.216 296 A C 1.557 179.159 177.584 0.030 0.000 1.181 296 A CA 1.593 53.619 52.037 -0.019 0.000 0.620 296 A CB -0.303 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 -0.271 120.145 120.400 0.027 0.000 2.117 297 D HA -0.147 4.498 4.640 0.008 0.000 0.197 297 D C 1.872 178.256 176.300 0.140 0.000 0.987 297 D CA 1.419 55.495 54.000 0.127 0.000 0.829 297 D CB -0.420 40.402 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 4.158 4.340 0.008 0.000 0.208 298 L C 2.078 178.970 176.870 0.036 0.000 1.073 298 L CA 1.732 56.606 54.840 0.056 0.000 0.745 298 L CB -0.678 41.415 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 4.130 4.340 0.008 0.000 0.202 299 Q C 2.208 178.213 176.000 0.009 0.000 0.977 299 Q CA 1.862 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 0.427 120.647 120.200 0.032 0.000 2.077 300 E HA -0.124 4.231 4.350 0.008 0.000 0.193 300 E C 1.904 178.478 176.600 -0.045 0.000 0.989 300 E CA 0.991 57.413 56.400 0.035 0.000 0.800 300 E CB -0.074 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 -0.201 0.000 1.930 301 A HA -0.136 4.189 4.320 0.008 0.000 0.217 301 A C 2.143 179.795 177.584 0.113 0.000 1.175 301 A CA 0.938 52.850 52.037 -0.207 0.000 0.627 301 A CB -0.518 18.363 19.000 -0.198 0.000 0.815 301 A HN 0.137 nan 8.150 nan 0.000 0.443 302 L N -0.522 120.735 121.223 0.057 0.000 2.093 302 L HA -0.176 4.169 4.340 0.008 0.000 0.208 302 L C 1.950 178.836 176.870 0.026 0.000 1.085 302 L CA 1.256 56.125 54.840 0.048 0.000 0.755 302 L CB -0.578 41.492 42.059 0.018 0.000 0.904 302 L HN 0.285 nan 8.230 nan 0.000 0.435 303 D N -0.151 120.249 120.400 0.000 0.000 2.149 303 D HA -0.186 4.459 4.640 0.008 0.000 0.198 303 D C 2.043 178.258 176.300 -0.142 0.000 0.990 303 D CA 1.375 55.318 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 1.176 121.049 119.950 -0.129 0.000 2.186 304 F HA -0.069 4.460 4.527 0.003 0.000 0.299 304 F C 2.450 178.138 175.800 -0.187 0.000 1.090 304 F CA 0.925 58.822 58.000 -0.172 0.000 1.307 304 F CB -0.425 38.431 39.000 -0.241 0.000 1.019 304 F HN -0.075 nan 8.300 nan 0.000 0.489 305 A N 0.121 122.962 122.820 0.035 0.000 1.898 305 A HA -0.013 4.312 4.320 0.008 0.000 0.216 305 A C 2.562 180.116 177.584 -0.050 0.000 1.181 305 A CA 1.592 53.612 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 -0.499 108.268 108.800 -0.055 0.000 2.450 306 G HA2 -0.189 3.775 3.960 0.008 0.000 0.220 306 G HA3 -0.189 3.775 3.960 0.008 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 0.283 120.418 120.200 -0.107 0.000 2.482 307 E HA 0.085 4.439 4.350 0.008 0.000 0.196 307 E C 1.961 178.510 176.600 -0.086 0.000 1.047 307 E CA 0.608 56.939 56.400 -0.116 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 3.672 3.960 0.008 0.000 0.248 308 G HA3 -0.293 3.672 3.960 0.008 0.000 0.248 308 G C 0.884 175.744 174.900 -0.067 0.000 0.991 308 G CA 0.573 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 -0.903 120.279 121.223 -0.068 0.000 2.509 309 L HA 0.301 4.645 4.340 0.008 0.000 0.222 309 L C 0.574 177.361 176.870 -0.137 0.000 1.123 309 L CA 0.413 55.217 54.840 -0.060 0.000 0.856 309 L CB 0.276 42.350 42.059 0.024 0.000 0.985 309 L HN 0.152 nan 8.230 nan 0.000 0.456 310 V N 0.027 119.831 119.914 -0.182 0.000 2.569 310 V HA 0.348 4.473 4.120 0.008 0.000 0.301 310 V C -0.784 175.215 176.094 -0.158 0.000 1.044 310 V CA -0.711 61.421 62.300 -0.280 0.000 0.874 310 V CB 1.986 33.437 31.823 -0.620 0.000 1.002 310 V HN -0.006 nan 8.190 nan 0.000 0.424 311 K N 3.332 123.664 120.400 -0.114 0.000 2.535 311 K HA 0.784 5.109 4.320 0.008 0.000 0.253 311 K C -0.083 176.503 176.600 -0.023 0.000 0.953 311 K CA -0.061 56.194 56.287 -0.054 0.000 0.863 311 K CB 1.900 34.379 32.500 -0.034 0.000 1.111 311 K HN 0.903 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 4.582 4.320 0.008 0.000 0.248 312 A C -0.178 177.500 177.584 0.157 0.000 1.082 312 A CA -0.010 52.088 52.037 0.103 0.000 0.785 312 A CB 0.202 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 4.471 119.225 114.554 0.333 0.000 3.162 313 T HA 0.372 4.726 4.350 0.008 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 -0.868 67.923 68.868 -0.128 0.000 1.089 313 T HN 0.514 nan 8.240 nan 0.000 0.646 314 I N 0.323 120.789 120.570 -0.174 0.000 2.499 314 I HA 0.529 4.704 4.170 0.008 0.000 0.296 314 I C -0.491 175.441 176.117 -0.307 0.000 0.992 314 I CA -0.698 60.494 61.300 -0.181 0.000 1.297 314 I CB 0.960 38.940 38.000 -0.032 0.000 1.410 314 I HN 0.366 nan 8.210 nan 0.000 0.507 315 H N 5.003 124.078 119.070 0.010 0.000 2.658 315 H HA 0.476 5.037 4.556 0.008 0.000 0.337 315 H C -2.435 172.893 175.328 -0.001 0.000 1.009 315 H CA -1.670 54.378 56.048 -0.000 0.000 1.231 315 H CB 1.975 31.731 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 4.391 3.960 0.008 0.000 0.295 317 G HA3 0.427 4.391 3.960 0.008 0.000 0.295 317 G C -1.441 173.432 174.900 -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 0.836 121.204 120.400 -0.052 0.000 2.110 318 K HA 0.299 4.624 4.320 0.008 0.000 0.263 318 K C 0.910 177.458 176.600 -0.088 0.000 0.975 318 K CA -0.880 55.373 56.287 -0.058 0.000 0.895 318 K CB 2.482 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 3.082 124.249 121.223 -0.093 0.000 2.079 319 L HA -0.225 4.119 4.340 0.008 0.000 0.210 319 L C 1.554 178.363 176.870 -0.101 0.000 1.081 319 L CA 2.060 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 -1.886 118.476 120.400 -0.065 0.000 2.224 320 D HA -0.174 4.471 4.640 0.008 0.000 0.205 320 D C 0.967 177.235 176.300 -0.052 0.000 0.965 320 D CA 0.903 54.874 54.000 -0.049 0.000 0.852 320 D CB -0.518 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 4.637 4.640 0.008 0.000 0.239 321 D C 1.892 178.151 176.300 -0.067 0.000 1.095 321 D CA -0.185 53.782 54.000 -0.054 0.000 0.888 321 D CB 0.195 40.966 40.800 -0.048 0.000 0.899 321 D HN 0.171 nan 8.370 nan 0.000 0.525 322 I N 1.763 122.278 120.570 -0.091 0.000 2.194 322 I HA -0.311 3.864 4.170 0.008 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 0.103 118.778 118.700 -0.041 0.000 2.166 323 N HA -0.260 4.485 4.740 0.008 0.000 0.186 323 N C 1.857 177.349 175.510 -0.029 0.000 1.019 323 N CA 1.544 54.579 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 4.286 4.340 0.008 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 3.841 4.170 0.008 0.000 0.242 325 I C 2.274 178.370 176.117 -0.034 0.000 1.088 325 I CA 1.046 62.322 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 0.330 121.532 121.223 -0.035 0.000 2.017 326 L HA -0.245 4.100 4.340 0.008 0.000 0.208 326 L C 2.181 179.017 176.870 -0.058 0.000 1.073 326 L CA 1.347 56.160 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 -0.530 119.846 120.400 -0.041 0.000 2.218 327 D HA -0.229 4.416 4.640 0.008 0.000 0.204 327 D C 2.100 178.382 176.300 -0.030 0.000 0.976 327 D CA 1.003 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 -0.244 119.539 119.800 -0.028 0.000 2.172 328 Q HA -0.022 4.323 4.340 0.008 0.000 0.200 328 Q C 2.075 178.067 176.000 -0.014 0.000 0.964 328 Q CA 0.525 56.316 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 0.218 119.799 119.600 -0.033 0.000 2.334 329 M HA -0.073 4.412 4.480 0.008 0.000 0.266 329 M C 1.984 178.254 176.300 -0.051 0.000 1.082 329 M CA 1.050 56.328 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 0.086 nan 8.290 nan 0.000 0.440 330 R N -0.044 120.407 120.500 -0.081 0.000 2.148 330 R HA 0.045 4.389 4.340 0.008 0.000 0.227 330 R C 1.561 177.866 176.300 0.009 0.000 1.103 330 R CA 1.357 57.422 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 0.809 123.633 122.820 0.007 0.000 2.238 331 A HA 0.314 4.639 4.320 0.008 0.000 0.210 331 A C 1.483 179.087 177.584 0.034 0.000 1.179 331 A CA 0.322 52.370 52.037 0.019 0.000 0.827 331 A CB -0.152 18.852 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 3.671 3.960 0.008 0.000 0.265 332 G HA3 -0.294 3.671 3.960 0.008 0.000 0.265 332 G C 0.285 175.209 174.900 0.041 0.000 1.041 332 G CA 0.572 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 -0.897 118.918 119.800 0.025 0.000 2.222 333 Q HA 0.402 4.747 4.340 0.008 0.000 0.206 333 Q C 0.873 176.880 176.000 0.011 0.000 0.877 333 Q CA 0.049 55.859 55.803 0.013 0.000 0.958 333 Q CB 0.673 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 1.213 121.800 120.570 0.028 0.000 2.359 334 I HA 0.150 4.325 4.170 0.008 0.000 0.294 334 I C 0.313 176.459 176.117 0.048 0.000 0.987 334 I CA -0.511 60.813 61.300 0.040 0.000 1.225 334 I CB 1.368 39.399 38.000 0.052 0.000 1.366 334 I HN 0.023 nan 8.210 nan 0.000 0.466 335 E N 6.295 126.543 120.200 0.079 0.000 2.079 335 E HA 0.442 4.797 4.350 0.008 0.000 0.252 335 E C 0.195 176.819 176.600 0.039 0.000 0.992 335 E CA 0.083 56.528 56.400 0.074 0.000 0.829 335 E CB 0.536 30.303 29.700 0.112 0.000 1.158 335 E HN 0.927 nan 8.360 nan 0.000 0.435 336 G N 3.733 112.442 108.800 -0.152 0.000 2.501 336 G HA2 -0.206 3.759 3.960 0.008 0.000 0.213 336 G HA3 -0.206 3.759 3.960 0.008 0.000 0.213 336 G C -0.814 173.984 174.900 -0.170 0.000 1.158 336 G CA -0.411 44.428 45.100 -0.436 0.000 1.079 336 G HN 0.484 nan 8.290 nan 0.000 0.586 337 R N -0.031 120.414 120.500 -0.093 0.000 2.561 337 R HA 0.762 5.107 4.340 0.008 0.000 0.297 337 R C -0.530 175.795 176.300 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 31.365 30.300 0.129 0.000 1.178 337 R HN 0.558 nan 8.270 nan 0.000 0.445 338 I N 4.819 125.430 120.570 0.068 0.000 2.297 338 I HA 0.280 4.455 4.170 0.008 0.000 0.291 338 I C -0.508 175.636 176.117 0.045 0.000 1.033 338 I CA -0.834 60.505 61.300 0.065 0.000 1.253 338 I CB 1.455 39.485 38.000 0.050 0.000 1.396 338 I HN 0.220 nan 8.210 nan 0.000 0.476 339 V N 7.685 127.623 119.914 0.041 0.000 2.370 339 V HA 0.333 4.458 4.120 0.008 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 1.567 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 4.751 125.960 121.223 -0.024 0.000 2.367 340 L HA 0.359 4.704 4.340 0.008 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 0.384 42.365 42.059 -0.130 0.000 1.133 340 L HN 0.570 nan 8.230 nan 0.000 0.453 341 E N 4.342 124.525 120.200 -0.028 0.000 2.313 341 E HA 0.626 4.981 4.350 0.008 0.000 0.272 341 E C -0.442 176.136 176.600 -0.036 0.000 1.038 341 E CA -0.138 56.251 56.400 -0.018 0.000 0.863 341 E CB 2.347 32.044 29.700 -0.004 0.000 1.060 341 E HN 0.519 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 4.485 4.480 0.008 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