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_H 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 6.254 127.445 121.223 -0.053 0.000 4.531 3 L HA -0.095 4.250 4.340 0.009 0.000 0.574 3 L C -1.362 175.419 176.870 -0.149 0.000 0.992 3 L CA 0.573 55.316 54.840 -0.161 0.000 0.609 3 L CB -0.143 41.815 42.059 -0.169 0.000 0.455 3 L HN 0.697 nan 8.230 nan 0.000 1.107 4 P HA -0.220 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 1.395 64.442 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 -2.500 117.216 119.800 -0.140 0.000 2.253 5 Q HA -0.242 4.103 4.340 0.009 0.000 0.186 5 Q C -0.346 175.613 176.000 -0.068 0.000 0.624 5 Q CA 1.601 57.347 55.803 -0.094 0.000 1.417 5 Q CB -1.682 27.023 28.738 -0.056 0.000 1.543 5 Q HN 0.337 nan 8.270 nan 0.000 0.809 6 T N -0.308 114.209 114.554 -0.061 0.000 3.097 6 T HA 0.644 5.000 4.350 0.009 0.000 0.332 6 T C -1.009 173.701 174.700 0.016 0.000 1.269 6 T CA -0.130 61.960 62.100 -0.017 0.000 1.076 6 T CB 1.155 70.022 68.868 -0.003 0.000 1.209 6 T HN 0.370 nan 8.240 nan 0.000 0.474 7 M N 2.538 122.169 119.600 0.051 0.000 2.618 7 M HA 0.708 5.193 4.480 0.009 0.000 0.281 7 M C -1.150 175.202 176.300 0.087 0.000 1.267 7 M CA -1.197 54.170 55.300 0.112 0.000 0.845 7 M CB 2.267 34.999 32.600 0.220 0.000 1.732 7 M HN 0.495 nan 8.290 nan 0.000 0.461 8 K N 1.180 121.631 120.400 0.084 0.000 2.098 8 K HA 0.945 5.271 4.320 0.009 0.000 0.258 8 K C -1.180 175.459 176.600 0.065 0.000 0.973 8 K CA -0.709 55.613 56.287 0.059 0.000 0.898 8 K CB 1.899 34.422 32.500 0.039 0.000 1.057 8 K HN 0.941 nan 8.250 nan 0.000 0.447 9 A N 0.935 123.789 122.820 0.057 0.000 2.547 9 A HA 0.541 4.867 4.320 0.009 0.000 0.298 9 A C -1.303 176.319 177.584 0.062 0.000 1.062 9 A CA -0.723 51.355 52.037 0.069 0.000 0.748 9 A CB 1.312 20.363 19.000 0.086 0.000 1.288 9 A HN 0.869 nan 8.150 nan 0.000 0.396 10 A N 2.040 124.903 122.820 0.072 0.000 2.545 10 A HA 0.528 4.854 4.320 0.009 0.000 0.297 10 A C 0.173 177.788 177.584 0.050 0.000 1.340 10 A CA 0.071 52.147 52.037 0.066 0.000 1.016 10 A CB -0.839 18.204 19.000 0.072 0.000 1.122 10 A HN 1.369 nan 8.150 nan 0.000 0.537 11 V N 3.089 123.016 119.914 0.021 0.000 2.716 11 V HA 0.350 4.475 4.120 0.009 0.000 0.304 11 V C 0.242 176.274 176.094 -0.104 0.000 1.053 11 V CA -0.587 61.672 62.300 -0.068 0.000 0.984 11 V CB 1.731 33.553 31.823 -0.002 0.000 1.021 11 V HN 0.504 nan 8.190 nan 0.000 0.467 12 V N 3.073 122.766 119.914 -0.367 0.000 2.370 12 V HA 0.332 4.458 4.120 0.009 0.000 0.283 12 V C 0.046 175.992 176.094 -0.246 0.000 1.023 12 V CA -0.234 61.873 62.300 -0.322 0.000 0.857 12 V CB 0.950 32.346 31.823 -0.712 0.000 0.985 12 V HN 0.961 nan 8.190 nan 0.000 0.443 13 H N 2.422 121.448 119.070 -0.075 0.000 2.740 13 H HA 0.697 5.258 4.556 0.009 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 -0.024 122.844 122.820 0.080 0.000 2.547 14 A HA 0.370 4.695 4.320 0.009 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 0.566 19.564 19.000 -0.004 0.000 1.282 14 A HN 0.284 nan 8.150 nan 0.000 0.400 15 Y N 1.857 122.184 120.300 0.045 0.000 2.674 15 Y HA 0.372 4.928 4.550 0.010 0.000 0.354 15 Y C 1.627 177.542 175.900 0.026 0.000 1.089 15 Y CA 0.894 59.019 58.100 0.042 0.000 1.444 15 Y CB 0.361 38.847 38.460 0.043 0.000 1.187 15 Y HN 1.299 nan 8.280 nan 0.000 0.523 16 G N 1.927 110.827 108.800 0.167 0.000 2.316 16 G HA2 -0.220 3.746 3.960 0.009 0.000 0.203 16 G HA3 -0.220 3.746 3.960 0.009 0.000 0.203 16 G C 0.108 175.043 174.900 0.057 0.000 0.999 16 G CA -0.344 44.809 45.100 0.089 0.000 0.649 16 G HN 0.831 nan 8.290 nan 0.000 0.489 17 A N 2.702 125.559 122.820 0.063 0.000 2.310 17 A HA 0.681 5.007 4.320 0.009 0.000 0.300 17 A C -1.215 176.386 177.584 0.030 0.000 1.269 17 A CA -0.800 51.258 52.037 0.036 0.000 0.909 17 A CB 0.021 19.040 19.000 0.031 0.000 1.144 17 A HN 0.317 nan 8.150 nan 0.000 0.540 18 P HA -0.036 nan 4.420 nan 0.000 0.263 18 P C -0.176 177.128 177.300 0.008 0.000 1.162 18 P CA 0.092 63.195 63.100 0.006 0.000 0.758 18 P CB 0.258 31.957 31.700 -0.003 0.000 0.773 19 L N 3.241 124.468 121.223 0.006 0.000 2.456 19 L HA 0.100 4.445 4.340 0.009 0.000 0.266 19 L C 1.596 178.472 176.870 0.011 0.000 1.258 19 L CA 1.030 55.877 54.840 0.011 0.000 0.823 19 L CB -0.310 41.756 42.059 0.012 0.000 1.100 19 L HN 0.523 nan 8.230 nan 0.000 0.531 20 R N 0.604 121.119 120.500 0.025 0.000 2.510 20 R HA 0.447 4.793 4.340 0.009 0.000 0.294 20 R C -1.563 174.748 176.300 0.018 0.000 1.056 20 R CA -0.807 55.296 56.100 0.004 0.000 0.918 20 R CB 0.376 30.655 30.300 -0.034 0.000 1.187 20 R HN 0.253 nan 8.270 nan 0.000 0.437 21 I N 3.645 124.218 120.570 0.005 0.000 2.581 21 I HA -0.022 4.153 4.170 0.009 0.000 0.285 21 I C 0.484 176.610 176.117 0.015 0.000 1.129 21 I CA 0.767 62.074 61.300 0.011 0.000 1.397 21 I CB 0.239 38.238 38.000 -0.002 0.000 1.399 21 I HN 0.615 nan 8.210 nan 0.000 0.537 22 E N 5.554 125.773 120.200 0.031 0.000 2.281 22 E HA 0.267 4.622 4.350 0.009 0.000 0.266 22 E C -0.769 175.854 176.600 0.039 0.000 0.893 22 E CA -0.865 55.554 56.400 0.031 0.000 0.798 22 E CB 1.047 30.772 29.700 0.041 0.000 1.245 22 E HN 0.548 nan 8.360 nan 0.000 0.410 23 E N 3.469 123.687 120.200 0.030 0.000 2.603 23 E HA 0.036 4.392 4.350 0.009 0.000 0.242 23 E C -0.092 176.529 176.600 0.035 0.000 1.083 23 E CA -0.093 56.327 56.400 0.033 0.000 0.950 23 E CB 0.478 30.193 29.700 0.025 0.000 0.952 23 E HN 0.461 nan 8.360 nan 0.000 0.498 24 V N 1.304 121.243 119.914 0.042 0.000 3.158 24 V HA 0.499 4.624 4.120 0.009 0.000 0.315 24 V C -0.147 175.965 176.094 0.031 0.000 1.148 24 V CA -1.286 61.037 62.300 0.038 0.000 1.042 24 V CB 1.542 33.393 31.823 0.046 0.000 1.101 24 V HN 0.494 nan 8.190 nan 0.000 0.448 25 K N 0.721 121.134 120.400 0.021 0.000 2.414 25 K HA 0.376 4.702 4.320 0.009 0.000 0.272 25 K C -0.691 175.911 176.600 0.002 0.000 0.993 25 K CA -0.195 56.095 56.287 0.005 0.000 0.964 25 K CB 1.134 33.636 32.500 0.003 0.000 0.925 25 K HN 0.536 nan 8.250 nan 0.000 0.487 26 V N 5.483 125.373 119.914 -0.039 0.000 2.408 26 V HA 0.109 4.235 4.120 0.009 0.000 0.267 26 V C -1.940 174.124 176.094 -0.051 0.000 1.047 26 V CA -1.745 60.506 62.300 -0.081 0.000 0.937 26 V CB 0.680 32.352 31.823 -0.252 0.000 0.999 26 V HN 0.685 nan 8.190 nan 0.000 0.472 27 P HA 0.185 nan 4.420 nan 0.000 0.268 27 P C -0.742 176.561 177.300 0.005 0.000 1.208 27 P CA -0.085 63.025 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 3.899 125.130 121.223 0.013 0.000 2.313 28 L HA 0.367 4.712 4.340 0.009 0.000 0.283 28 L C -2.165 174.725 176.870 0.033 0.000 1.013 28 L CA -2.220 52.627 54.840 0.012 0.000 0.816 28 L CB 1.716 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 0.275 177.600 177.300 0.043 0.000 1.214 29 P CA 0.129 63.260 63.100 0.052 0.000 0.872 29 P CB 0.471 32.203 31.700 0.054 0.000 0.890 30 G N 5.089 113.917 108.800 0.046 0.000 2.516 30 G HA2 0.320 4.286 3.960 0.009 0.000 0.276 30 G HA3 0.320 4.286 3.960 0.009 0.000 0.276 30 G C -2.540 172.384 174.900 0.040 0.000 1.390 30 G CA -1.435 43.688 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 0.725 178.050 177.300 0.042 0.000 1.204 31 P CA 1.471 64.591 63.100 0.034 0.000 0.768 31 P CB 0.904 32.621 31.700 0.029 0.000 0.842 32 G N 1.185 110.009 108.800 0.040 0.000 2.168 32 G HA2 -0.249 3.716 3.960 0.009 0.000 0.257 32 G HA3 -0.249 3.716 3.960 0.009 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 -1.489 118.344 119.800 0.055 0.000 2.552 33 Q HA 0.810 5.156 4.340 0.009 0.000 0.289 33 Q C -0.257 175.781 176.000 0.062 0.000 1.097 33 Q CA -0.658 55.185 55.803 0.067 0.000 0.812 33 Q CB 3.040 31.831 28.738 0.089 0.000 1.460 33 Q HN 0.920 nan 8.270 nan 0.000 0.452 34 V N -1.916 118.043 119.914 0.075 0.000 3.178 34 V HA 0.671 4.796 4.120 0.009 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 2.525 123.818 121.223 0.116 0.000 2.317 35 L HA 0.887 5.233 4.340 0.009 0.000 0.281 35 L C -0.628 176.348 176.870 0.178 0.000 1.024 35 L CA -0.233 54.702 54.840 0.158 0.000 0.810 35 L CB 1.811 43.965 42.059 0.158 0.000 1.240 35 L HN 0.706 nan 8.230 nan 0.000 0.427 36 V N 4.689 124.713 119.914 0.183 0.000 2.487 36 V HA 0.400 4.526 4.120 0.009 0.000 0.298 36 V C -0.200 175.926 176.094 0.052 0.000 1.028 36 V CA -0.915 61.461 62.300 0.126 0.000 0.860 36 V CB 1.546 33.423 31.823 0.089 0.000 0.991 36 V HN 0.711 nan 8.190 nan 0.000 0.427 37 K N 5.272 125.650 120.400 -0.037 0.000 2.284 37 K HA 0.329 4.655 4.320 0.009 0.000 0.287 37 K C -0.383 176.031 176.600 -0.311 0.000 1.081 37 K CA -0.666 55.383 56.287 -0.397 0.000 0.910 37 K CB 0.439 32.776 32.500 -0.271 0.000 1.088 37 K HN 0.476 nan 8.250 nan 0.000 0.478 38 I N 5.247 125.614 120.570 -0.338 0.000 2.578 38 I HA -0.051 4.125 4.170 0.009 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 0.750 nan 8.210 nan 0.000 0.532 39 E N 4.792 124.748 120.200 -0.407 0.000 2.102 39 E HA 0.211 4.567 4.350 0.009 0.000 0.190 39 E C 0.556 177.027 176.600 -0.215 0.000 0.971 39 E CA 0.606 56.746 56.400 -0.433 0.000 0.821 39 E CB 0.448 29.505 29.700 -1.072 0.000 0.777 39 E HN 0.709 nan 8.360 nan 0.000 0.460 40 A N -0.126 122.602 122.820 -0.154 0.000 2.556 40 A HA 0.653 4.979 4.320 0.009 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 -0.315 115.403 115.700 0.029 0.000 2.653 41 S HA 0.564 5.040 4.470 0.009 0.000 0.268 41 S C -0.032 174.614 174.600 0.076 0.000 1.153 41 S CA 0.131 58.373 58.200 0.070 0.000 1.036 41 S CB 0.697 63.949 63.200 0.088 0.000 1.103 41 S HN 1.785 nan 8.310 nan 0.000 0.466 42 G N 2.005 110.864 108.800 0.098 0.000 2.503 42 G HA2 0.507 4.473 3.960 0.009 0.000 0.257 42 G HA3 0.507 4.473 3.960 0.009 0.000 0.257 42 G C -0.615 174.363 174.900 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 1.244 121.226 119.914 0.113 0.000 2.328 43 V HA 0.263 4.388 4.120 0.009 0.000 0.278 43 V C 0.255 176.422 176.094 0.121 0.000 1.021 43 V CA -0.923 61.472 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 4.069 123.430 119.300 0.100 0.000 2.370 44 C HA 0.423 4.888 4.460 0.009 0.000 0.354 44 C C 1.975 177.062 174.990 0.162 0.000 1.218 44 C CA -0.248 58.852 59.018 0.137 0.000 2.154 44 C CB 0.562 28.401 27.740 0.165 0.000 2.391 44 C HN 1.068 nan 8.230 nan 0.000 0.540 45 H N 1.507 120.640 119.070 0.105 0.000 2.460 45 H HA -0.102 4.460 4.556 0.010 0.000 0.297 45 H C 1.857 177.222 175.328 0.061 0.000 1.103 45 H CA 2.492 58.575 56.048 0.058 0.000 1.292 45 H CB 0.429 30.242 29.762 0.085 0.000 1.376 45 H HN 0.792 nan 8.280 nan 0.000 0.531 46 T N -0.044 114.713 114.554 0.338 0.000 3.007 46 T HA -0.110 4.246 4.350 0.009 0.000 0.270 46 T C 1.228 176.025 174.700 0.162 0.000 1.107 46 T CA 1.077 63.371 62.100 0.323 0.000 1.118 46 T CB -0.121 68.896 68.868 0.248 0.000 0.889 46 T HN 0.471 nan 8.240 nan 0.000 0.506 47 D N 0.949 121.436 120.400 0.145 0.000 2.144 47 D HA -0.011 4.635 4.640 0.009 0.000 0.200 47 D C 1.946 178.251 176.300 0.009 0.000 0.978 47 D CA 0.723 54.782 54.000 0.098 0.000 0.833 47 D CB -0.040 40.795 40.800 0.058 0.000 0.961 47 D HN 0.296 nan 8.370 nan 0.000 0.470 48 L N 0.838 121.987 121.223 -0.124 0.000 2.005 48 L HA -0.146 4.199 4.340 0.009 0.000 0.207 48 L C 2.337 179.061 176.870 -0.244 0.000 1.072 48 L CA 1.346 56.051 54.840 -0.225 0.000 0.744 48 L CB -0.936 40.858 42.059 -0.441 0.000 0.895 48 L HN 0.153 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 -0.086 4.476 4.556 0.010 0.000 0.297 49 H C 2.106 177.071 175.328 -0.604 0.000 1.092 49 H CA 1.344 57.038 56.048 -0.589 0.000 1.309 49 H CB -0.203 28.861 29.762 -1.164 0.000 1.382 49 H HN 0.405 nan 8.280 nan 0.000 0.535 50 A N 0.899 123.597 122.820 -0.203 0.000 1.854 50 A HA 0.088 4.414 4.320 0.009 0.000 0.214 50 A C 2.546 180.127 177.584 -0.005 0.000 1.192 50 A CA 1.340 53.331 52.037 -0.077 0.000 0.611 50 A CB -0.599 18.518 19.000 0.194 0.000 0.832 50 A HN 0.385 nan 8.150 nan 0.000 0.442 51 A N -1.073 121.836 122.820 0.148 0.000 2.238 51 A HA 0.172 4.497 4.320 0.009 0.000 0.208 51 A C 1.551 179.167 177.584 0.054 0.000 1.177 51 A CA 1.447 53.575 52.037 0.153 0.000 0.804 51 A CB -0.208 18.821 19.000 0.047 0.000 0.823 51 A HN 0.454 nan 8.150 nan 0.000 0.482 52 E N -0.738 119.427 120.200 -0.058 0.000 2.501 52 E HA 0.314 4.669 4.350 0.009 0.000 0.200 52 E C 1.027 177.566 176.600 -0.101 0.000 1.016 52 E CA 0.449 56.827 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 3.604 3.960 0.009 0.000 0.301 53 G HA3 -0.361 3.604 3.960 0.009 0.000 0.301 53 G C 0.572 175.383 174.900 -0.147 0.000 0.985 53 G CA 0.879 45.680 45.100 -0.498 0.000 0.934 53 G HN 0.416 nan 8.290 nan 0.000 0.513 54 D N -1.412 118.893 120.400 -0.158 0.000 2.310 54 D HA 0.059 4.705 4.640 0.009 0.000 0.212 54 D C 1.019 177.415 176.300 0.159 0.000 0.965 54 D CA 0.833 54.816 54.000 -0.028 0.000 0.879 54 D CB 0.174 40.966 40.800 -0.013 0.000 0.921 54 D HN 0.525 nan 8.370 nan 0.000 0.510 55 W N -0.880 120.454 121.300 0.056 0.000 2.647 55 W HA 0.314 4.981 4.660 0.012 0.000 0.353 55 W C -1.555 174.990 176.519 0.042 0.000 1.080 55 W CA -2.668 54.700 57.345 0.039 0.000 1.208 55 W CB -0.355 29.135 29.460 0.051 0.000 1.396 55 W HN -0.249 nan 8.180 nan 0.000 0.573 56 P HA -0.184 nan 4.420 nan 0.000 0.213 56 P C 0.607 178.003 177.300 0.160 0.000 1.176 56 P CA 1.910 65.102 63.100 0.153 0.000 0.919 56 P CB -0.064 31.686 31.700 0.084 0.000 0.791 57 V N -1.844 118.184 119.914 0.189 0.000 2.276 57 V HA 0.208 4.334 4.120 0.009 0.000 0.249 57 V C 0.290 176.553 176.094 0.283 0.000 1.160 57 V CA -0.819 61.597 62.300 0.193 0.000 1.042 57 V CB -0.816 31.108 31.823 0.168 0.000 1.224 57 V HN -0.020 nan 8.190 nan 0.000 0.496 58 K N 4.536 125.016 120.400 0.132 0.000 2.258 58 K HA 0.361 4.686 4.320 0.009 0.000 0.264 58 K C -2.462 173.981 176.600 -0.262 0.000 1.007 58 K CA -1.465 54.769 56.287 -0.088 0.000 0.941 58 K CB 0.354 32.763 32.500 -0.153 0.000 0.966 58 K HN 0.388 nan 8.250 nan 0.000 0.480 59 P HA 0.091 nan 4.420 nan 0.000 0.267 59 P C -2.501 174.573 177.300 -0.377 0.000 1.209 59 P CA -1.089 61.389 63.100 -1.037 0.000 0.763 59 P CB 0.082 30.485 31.700 -2.162 0.000 0.816 60 P HA 0.044 nan 4.420 nan 0.000 0.264 60 P C -0.386 176.973 177.300 0.097 0.000 1.193 60 P CA 0.569 63.657 63.100 -0.021 0.000 0.763 60 P CB 0.368 32.042 31.700 -0.042 0.000 0.810 61 L N 5.914 127.223 121.223 0.143 0.000 2.357 61 L HA 0.488 4.833 4.340 0.009 0.000 0.273 61 L C -1.509 175.370 176.870 0.015 0.000 1.080 61 L CA -1.737 53.186 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 1.205 32.523 31.700 -0.637 0.000 0.992 63 F N 0.931 120.796 119.950 -0.142 0.000 2.618 63 F HA 0.730 5.263 4.527 0.010 0.000 0.332 63 F C -0.812 174.946 175.800 -0.071 0.000 1.061 63 F CA -1.531 56.408 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 3.649 124.233 120.570 0.023 0.000 2.354 64 I HA 0.324 4.500 4.170 0.009 0.000 0.286 64 I C -2.259 173.898 176.117 0.067 0.000 1.007 64 I CA -2.239 59.035 61.300 -0.044 0.000 1.167 64 I CB 1.654 39.684 38.000 0.050 0.000 1.320 64 I HN 0.385 nan 8.210 nan 0.000 0.458 65 P HA 0.268 nan 4.420 nan 0.000 0.277 65 P C -0.079 176.875 177.300 -0.577 0.000 1.276 65 P CA 0.073 63.082 63.100 -0.152 0.000 0.788 65 P CB 0.896 32.435 31.700 -0.267 0.000 1.114 66 G N 0.210 108.723 108.800 -0.478 0.000 3.435 66 G HA2 -0.009 3.956 3.960 0.009 0.000 0.683 66 G HA3 -0.009 3.956 3.960 0.009 0.000 0.683 66 G C -0.158 174.756 174.900 0.023 0.000 1.189 66 G CA -0.415 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 0.010 0.000 0.256 67 H C 0.128 175.593 175.328 0.229 0.000 1.162 67 H CA 0.053 56.254 56.048 0.256 0.000 0.969 67 H CB 0.808 30.811 29.762 0.403 0.000 1.796 67 H HN 0.546 nan 8.280 nan 0.000 0.607 68 E N 1.358 121.606 120.200 0.081 0.000 2.995 68 E HA 0.199 4.555 4.350 0.009 0.000 0.203 68 E C 0.340 177.015 176.600 0.125 0.000 0.980 68 E CA -0.490 55.982 56.400 0.121 0.000 1.172 68 E CB 1.191 30.940 29.700 0.081 0.000 1.088 68 E HN 0.455 nan 8.360 nan 0.000 0.463 69 G N 1.174 110.057 108.800 0.138 0.000 2.355 69 G HA2 0.336 4.302 3.960 0.009 0.000 0.276 69 G HA3 0.336 4.302 3.960 0.009 0.000 0.276 69 G C -0.573 174.386 174.900 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 2.624 122.578 119.914 0.067 0.000 2.789 70 V HA 1.004 5.129 4.120 0.009 0.000 0.311 70 V C 0.337 176.369 176.094 -0.104 0.000 1.073 70 V CA 0.658 63.014 62.300 0.093 0.000 0.921 70 V CB 1.776 33.737 31.823 0.230 0.000 1.009 70 V HN 1.388 nan 8.190 nan 0.000 0.426 71 G N 4.291 113.007 108.800 -0.140 0.000 2.450 71 G HA2 0.385 4.350 3.960 0.009 0.000 0.273 71 G HA3 0.385 4.350 3.960 0.009 0.000 0.273 71 G C -2.063 172.653 174.900 -0.308 0.000 1.221 71 G CA -0.555 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 -0.433 119.797 120.300 -0.116 0.000 2.420 72 Y HA 0.531 5.087 4.550 0.010 0.000 0.334 72 Y C 0.655 176.581 175.900 0.044 0.000 1.094 72 Y CA -0.708 57.418 58.100 0.043 0.000 1.126 72 Y CB 2.222 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 3.844 123.900 119.914 0.236 0.000 2.421 73 V HA 0.049 4.175 4.120 0.009 0.000 0.271 73 V C 0.773 176.966 176.094 0.166 0.000 1.031 73 V CA 0.642 63.041 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 5.007 127.930 122.820 0.172 0.000 1.861 74 A HA 0.589 4.915 4.320 0.009 0.000 0.212 74 A C 1.159 178.813 177.584 0.117 0.000 1.199 74 A CA 1.089 53.228 52.037 0.171 0.000 0.613 74 A CB 0.045 19.214 19.000 0.281 0.000 0.846 74 A HN 1.016 nan 8.150 nan 0.000 0.446 75 A N -1.408 121.477 122.820 0.109 0.000 2.469 75 A HA 0.639 4.965 4.320 0.009 0.000 0.299 75 A C -1.224 176.402 177.584 0.069 0.000 1.098 75 A CA -0.412 51.668 52.037 0.072 0.000 0.737 75 A CB 1.578 20.610 19.000 0.054 0.000 1.312 75 A HN 0.463 nan 8.150 nan 0.000 0.414 76 V N 1.458 121.404 119.914 0.053 0.000 2.444 76 V HA 0.587 4.713 4.120 0.009 0.000 0.294 76 V C 1.018 177.136 176.094 0.040 0.000 1.022 76 V CA -0.085 62.244 62.300 0.048 0.000 0.850 76 V CB 1.268 33.116 31.823 0.042 0.000 0.992 76 V HN 1.295 nan 8.190 nan 0.000 0.426 77 G N 3.295 112.120 108.800 0.043 0.000 2.683 77 G HA2 0.339 4.304 3.960 0.009 0.000 0.260 77 G HA3 0.339 4.304 3.960 0.009 0.000 0.260 77 G C 0.347 175.265 174.900 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 -1.302 114.414 115.700 0.028 0.000 2.548 78 S HA 0.496 4.971 4.470 0.009 0.000 0.277 78 S C 1.235 175.849 174.600 0.023 0.000 1.315 78 S CA 0.348 58.562 58.200 0.023 0.000 1.050 78 S CB 1.186 64.398 63.200 0.020 0.000 0.918 78 S HN 2.328 nan 8.310 nan 0.000 0.497 79 G N 1.293 110.105 108.800 0.020 0.000 2.241 79 G HA2 -0.267 3.699 3.960 0.009 0.000 0.244 79 G HA3 -0.267 3.699 3.960 0.009 0.000 0.244 79 G C 0.099 175.009 174.900 0.017 0.000 0.998 79 G CA -0.185 44.926 45.100 0.018 0.000 0.621 79 G HN 1.231 nan 8.290 nan 0.000 0.519 80 V N 2.116 122.042 119.914 0.020 0.000 2.509 80 V HA 0.327 4.452 4.120 0.009 0.000 0.297 80 V C 1.514 177.616 176.094 0.014 0.000 1.014 80 V CA 1.699 64.011 62.300 0.019 0.000 1.127 80 V CB 1.006 32.844 31.823 0.025 0.000 0.925 80 V HN 0.434 nan 8.190 nan 0.000 0.480 81 T N 3.828 118.387 114.554 0.007 0.000 2.987 81 T HA 0.045 4.401 4.350 0.009 0.000 0.248 81 T C 1.866 176.566 174.700 -0.001 0.000 0.997 81 T CA 0.062 62.164 62.100 0.003 0.000 1.013 81 T CB 0.053 68.920 68.868 -0.001 0.000 1.077 81 T HN 0.568 nan 8.240 nan 0.000 0.483 82 R N 1.712 122.207 120.500 -0.008 0.000 2.120 82 R HA -0.005 4.340 4.340 0.009 0.000 0.234 82 R C 0.552 176.850 176.300 -0.004 0.000 1.123 82 R CA 0.991 57.082 56.100 -0.015 0.000 0.975 82 R CB -0.020 30.259 30.300 -0.034 0.000 0.866 82 R HN 0.389 nan 8.270 nan 0.000 0.446 83 V N -1.501 118.418 119.914 0.008 0.000 2.962 83 V HA 0.502 4.628 4.120 0.009 0.000 0.313 83 V C -1.049 175.064 176.094 0.032 0.000 1.099 83 V CA -1.234 61.079 62.300 0.022 0.000 0.971 83 V CB 1.937 33.778 31.823 0.030 0.000 1.028 83 V HN 0.214 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 4.938 4.320 0.009 0.000 0.236 84 K C -0.256 176.382 176.600 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 -0.323 119.914 120.200 0.061 0.000 2.413 85 E HA 0.082 4.437 4.350 0.009 0.000 0.263 85 E C 0.473 177.129 176.600 0.093 0.000 1.015 85 E CA 1.427 57.873 56.400 0.075 0.000 0.916 85 E CB 0.087 29.821 29.700 0.057 0.000 0.947 85 E HN 0.849 nan 8.360 nan 0.000 0.440 86 G N 4.014 112.894 108.800 0.133 0.000 2.268 86 G HA2 -0.244 3.721 3.960 0.009 0.000 0.240 86 G HA3 -0.244 3.721 3.960 0.009 0.000 0.240 86 G C -0.140 174.932 174.900 0.287 0.000 1.010 86 G CA 0.169 45.381 45.100 0.186 0.000 0.618 86 G HN 0.673 nan 8.290 nan 0.000 0.516 87 D N 1.274 121.787 120.400 0.189 0.000 2.493 87 D HA 0.294 4.940 4.640 0.009 0.000 0.240 87 D C 1.080 177.485 176.300 0.174 0.000 1.142 87 D CA 0.283 54.377 54.000 0.156 0.000 0.872 87 D CB 0.370 41.227 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 4.743 4.340 0.009 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 0.838 31.072 30.300 -0.110 0.000 0.998 88 R HN 0.140 nan 8.270 nan 0.000 0.452 89 V N 1.638 121.618 119.914 0.110 0.000 3.160 89 V HA 0.825 4.950 4.120 0.009 0.000 0.310 89 V C -0.515 175.641 176.094 0.102 0.000 1.181 89 V CA -0.623 61.727 62.300 0.083 0.000 1.047 89 V CB 2.542 34.407 31.823 0.071 0.000 1.068 89 V HN 0.835 nan 8.190 nan 0.000 0.441 90 G N 2.254 111.107 108.800 0.089 0.000 2.524 90 G HA2 0.673 4.638 3.960 0.009 0.000 0.310 90 G HA3 0.673 4.638 3.960 0.009 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 0.520 nan 8.290 nan 0.000 0.484 91 I N 3.394 124.044 120.570 0.133 0.000 2.337 91 I HA 0.325 4.500 4.170 0.009 0.000 0.285 91 I C -1.876 174.370 176.117 0.215 0.000 1.041 91 I CA -2.223 59.170 61.300 0.155 0.000 1.199 91 I CB 1.689 39.797 38.000 0.179 0.000 1.370 91 I HN 0.241 nan 8.210 nan 0.000 0.470 92 P HA -0.025 nan 4.420 nan 0.000 0.282 92 P C 0.892 178.401 177.300 0.348 0.000 1.287 92 P CA -0.516 62.759 63.100 0.292 0.000 0.792 92 P CB 1.124 32.962 31.700 0.230 0.000 1.163 93 W N 0.772 122.157 121.300 0.142 0.000 2.318 93 W HA -0.153 4.511 4.660 0.007 0.000 0.313 93 W C 0.363 176.900 176.519 0.031 0.000 1.221 93 W CA 0.664 57.995 57.345 -0.023 0.000 1.266 93 W CB -0.448 28.882 29.460 -0.217 0.000 1.150 93 W HN 0.081 nan 8.180 nan 0.000 0.496 94 L N 2.162 123.430 121.223 0.075 0.000 2.448 94 L HA -0.016 4.329 4.340 0.009 0.000 0.278 94 L C 0.756 177.610 176.870 -0.026 0.000 1.201 94 L CA 0.112 54.919 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 3.159 123.328 120.300 -0.218 0.000 2.200 95 Y HA -0.026 4.529 4.550 0.009 0.000 0.290 95 Y C 1.145 176.903 175.900 -0.236 0.000 1.137 95 Y CA 1.533 59.545 58.100 -0.147 0.000 1.163 95 Y CB 0.374 38.733 38.460 -0.168 0.000 0.988 95 Y HN 0.611 nan 8.280 nan 0.000 0.518 96 T N -1.125 113.212 114.554 -0.362 0.000 2.718 96 T HA 0.674 5.029 4.350 0.009 0.000 0.306 96 T C -2.083 172.156 174.700 -0.768 0.000 1.485 96 T CA -0.244 61.340 62.100 -0.860 0.000 0.997 96 T CB 0.930 69.609 68.868 -0.315 0.000 1.504 96 T HN 0.380 nan 8.240 nan 0.000 0.497 97 A N 0.021 122.336 122.820 -0.841 0.000 2.606 97 A HA 0.580 4.905 4.320 0.009 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 0.071 18.973 19.000 -0.162 0.000 1.284 97 A HN 1.663 nan 8.150 nan 0.000 0.408 98 C N -0.588 118.704 119.300 -0.013 0.000 2.435 98 C HA 0.412 4.877 4.460 0.009 0.000 0.279 98 C C 2.111 177.148 174.990 0.079 0.000 1.321 98 C CA 1.125 60.160 59.018 0.030 0.000 1.752 98 C CB -1.101 26.655 27.740 0.027 0.000 1.959 98 C HN 2.731 nan 8.230 nan 0.000 0.500 99 G N -0.173 108.696 108.800 0.114 0.000 2.205 99 G HA2 -0.326 3.639 3.960 0.009 0.000 0.261 99 G HA3 -0.326 3.639 3.960 0.009 0.000 0.261 99 G C 0.553 175.500 174.900 0.079 0.000 0.980 99 G CA 0.661 45.838 45.100 0.130 0.000 0.632 99 G HN 1.670 nan 8.290 nan 0.000 0.533 100 C N -0.660 118.675 119.300 0.059 0.000 3.626 100 C HA 0.703 5.168 4.460 0.009 0.000 0.276 100 C C 1.625 176.628 174.990 0.022 0.000 1.694 100 C CA -0.654 58.386 59.018 0.037 0.000 1.785 100 C CB -1.438 26.319 27.740 0.029 0.000 3.152 100 C HN 1.287 nan 8.230 nan 0.000 0.571 101 C N -0.052 119.264 119.300 0.026 0.000 2.365 101 C HA 0.515 4.981 4.460 0.009 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 0.640 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 0.063 120.164 120.200 -0.164 0.000 2.114 102 E HA -0.302 4.053 4.350 0.009 0.000 0.199 102 E C 1.717 178.159 176.600 -0.263 0.000 1.008 102 E CA 2.486 58.722 56.400 -0.273 0.000 0.810 102 E CB -0.197 29.227 29.700 -0.460 0.000 0.739 102 E HN 0.905 nan 8.360 nan 0.000 0.456 103 H N -1.751 117.366 119.070 0.078 0.000 2.431 103 H HA 0.052 4.611 4.556 0.005 0.000 0.295 103 H C 2.274 177.702 175.328 0.167 0.000 1.038 103 H CA 0.924 57.059 56.048 0.144 0.000 1.360 103 H CB 0.005 29.852 29.762 0.143 0.000 1.433 103 H HN 0.182 nan 8.280 nan 0.000 0.536 104 C N 0.564 119.983 119.300 0.199 0.000 2.435 104 C HA -0.041 4.424 4.460 0.009 0.000 0.279 104 C C 2.466 177.521 174.990 0.109 0.000 1.321 104 C CA 0.727 59.838 59.018 0.155 0.000 1.752 104 C CB -0.768 27.050 27.740 0.130 0.000 1.959 104 C HN 0.516 nan 8.230 nan 0.000 0.500 105 L N 0.547 121.818 121.223 0.080 0.000 2.395 105 L HA -0.017 4.329 4.340 0.009 0.000 0.218 105 L C 2.193 179.107 176.870 0.072 0.000 1.130 105 L CA 1.565 56.439 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 4.705 4.350 0.009 0.000 0.263 106 T C 1.201 176.030 174.700 0.216 0.000 1.021 106 T CA 0.250 62.449 62.100 0.164 0.000 0.905 106 T CB 0.616 69.599 68.868 0.193 0.000 1.057 106 T HN 0.365 nan 8.240 nan 0.000 0.558 107 G N 0.826 109.699 108.800 0.120 0.000 2.143 107 G HA2 -0.226 3.739 3.960 0.009 0.000 0.248 107 G HA3 -0.226 3.739 3.960 0.009 0.000 0.248 107 G C -0.138 174.642 174.900 -0.200 0.000 0.991 107 G CA -0.149 44.934 45.100 -0.030 0.000 0.689 107 G HN 0.610 nan 8.290 nan 0.000 0.522 108 W N 1.070 122.419 121.300 0.081 0.000 1.513 108 W HA 0.402 5.048 4.660 -0.022 0.000 0.311 108 W C 1.496 178.074 176.519 0.097 0.000 0.821 108 W CA -0.003 57.390 57.345 0.079 0.000 2.622 108 W CB 0.122 29.634 29.460 0.086 0.000 1.907 108 W HN 0.455 nan 8.180 nan 0.000 0.562 109 E N -1.509 118.808 120.200 0.196 0.000 2.273 109 E HA -0.242 4.114 4.350 0.009 0.000 0.198 109 E C 1.714 178.403 176.600 0.147 0.000 1.002 109 E CA 1.656 58.166 56.400 0.184 0.000 0.828 109 E CB -0.360 29.459 29.700 0.198 0.000 0.747 109 E HN 0.119 nan 8.360 nan 0.000 0.491 110 T N 0.865 115.506 114.554 0.144 0.000 2.881 110 T HA -0.034 4.322 4.350 0.009 0.000 0.270 110 T C 1.504 176.267 174.700 0.105 0.000 1.068 110 T CA 0.816 62.992 62.100 0.127 0.000 1.131 110 T CB -0.106 68.839 68.868 0.127 0.000 0.871 110 T HN 0.207 nan 8.240 nan 0.000 0.479 111 L N 0.509 121.795 121.223 0.105 0.000 2.667 111 L HA 0.337 4.682 4.340 0.009 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 -0.347 0.000 1.180 111 L HN 0.265 nan 8.230 nan 0.000 0.487 112 C N 1.358 120.698 119.300 0.067 0.000 2.633 112 C HA 0.003 4.468 4.460 0.009 0.000 0.415 112 C C 1.791 176.803 174.990 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 2.180 122.416 120.200 0.060 0.000 2.358 113 E HA -0.066 4.289 4.350 0.009 0.000 0.195 113 E C 1.533 178.131 176.600 -0.003 0.000 1.010 113 E CA 0.795 57.207 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 1.251 116.951 115.700 -0.001 0.000 2.614 114 S HA 0.005 4.481 4.470 0.009 0.000 0.230 114 S C 0.305 174.872 174.600 -0.055 0.000 0.952 114 S CA -0.259 57.929 58.200 -0.020 0.000 0.949 114 S CB -0.131 63.065 63.200 -0.006 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 4.790 4.340 0.009 0.000 0.236 115 Q C -0.598 175.316 176.000 -0.143 0.000 0.965 115 Q CA -0.621 55.103 55.803 -0.131 0.000 0.894 115 Q CB 0.552 29.203 28.738 -0.146 0.000 1.225 115 Q HN -0.008 nan 8.270 nan 0.000 0.478 116 Q N 1.124 120.830 119.800 -0.156 0.000 2.345 116 Q HA 0.432 4.778 4.340 0.009 0.000 0.268 116 Q C -1.347 174.483 176.000 -0.283 0.000 1.054 116 Q CA -0.661 55.037 55.803 -0.176 0.000 0.835 116 Q CB 2.104 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 -0.085 118.355 118.700 -0.434 0.000 2.399 117 N HA 0.308 5.053 4.740 0.009 0.000 0.280 117 N C -1.173 174.068 175.510 -0.448 0.000 1.008 117 N CA -0.331 52.255 53.050 -0.774 0.000 0.894 117 N CB 1.473 38.999 38.487 -1.602 0.000 1.273 117 N HN 0.271 nan 8.380 nan 0.000 0.486 118 T N 1.204 115.644 114.554 -0.191 0.000 2.908 118 T HA 0.227 4.582 4.350 0.009 0.000 0.301 118 T C 1.368 176.188 174.700 0.201 0.000 1.019 118 T CA 0.806 62.951 62.100 0.076 0.000 1.152 118 T CB 0.311 69.356 68.868 0.294 0.000 0.966 118 T HN 0.838 nan 8.240 nan 0.000 0.540 119 G N 1.645 110.551 108.800 0.176 0.000 2.198 119 G HA2 -0.296 3.669 3.960 0.009 0.000 0.257 119 G HA3 -0.296 3.669 3.960 0.009 0.000 0.257 119 G C -0.021 175.070 174.900 0.320 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 -0.914 119.331 120.300 -0.092 0.000 3.331 120 Y HA 0.217 4.774 4.550 0.011 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 0.558 nan 8.280 nan 0.000 0.316 121 S N -0.253 115.389 115.700 -0.095 0.000 2.556 121 S HA 0.460 4.936 4.470 0.009 0.000 0.216 121 S C -0.365 174.123 174.600 -0.187 0.000 0.970 121 S CA 0.148 58.263 58.200 -0.142 0.000 0.912 121 S CB 0.351 63.493 63.200 -0.097 0.000 0.790 121 S HN 0.006 nan 8.310 nan 0.000 0.504 122 V N 1.821 121.611 119.914 -0.207 0.000 3.120 122 V HA 0.362 4.488 4.120 0.009 0.000 0.303 122 V C -1.103 174.919 176.094 -0.119 0.000 1.238 122 V CA -1.300 60.848 62.300 -0.253 0.000 1.008 122 V CB 1.992 33.458 31.823 -0.596 0.000 1.064 122 V HN 0.259 nan 8.190 nan 0.000 0.434 123 N N 1.747 120.415 118.700 -0.054 0.000 2.454 123 N HA 0.273 5.018 4.740 0.009 0.000 0.254 123 N C 0.303 175.857 175.510 0.074 0.000 1.228 123 N CA 0.767 53.847 53.050 0.050 0.000 0.900 123 N CB 1.661 40.181 38.487 0.054 0.000 1.089 123 N HN 0.976 nan 8.380 nan 0.000 0.449 124 G N -0.022 108.849 108.800 0.118 0.000 2.890 124 G HA2 0.418 4.383 3.960 0.009 0.000 0.189 124 G HA3 0.418 4.383 3.960 0.009 0.000 0.189 124 G C 0.732 175.720 174.900 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 0.123 4.089 3.960 0.009 0.000 0.219 125 G HA3 0.123 4.089 3.960 0.009 0.000 0.219 125 G C 0.129 175.213 174.900 0.308 0.000 1.182 125 G CA -0.278 44.939 45.100 0.195 0.000 0.791 125 G HN 0.469 nan 8.290 nan 0.000 0.537 126 Y N 1.135 121.463 120.300 0.047 0.000 2.994 126 Y HA 0.466 5.021 4.550 0.009 0.000 0.393 126 Y C 1.011 176.923 175.900 0.019 0.000 1.118 126 Y CA -0.546 57.566 58.100 0.020 0.000 1.906 126 Y CB -0.045 38.421 38.460 0.010 0.000 1.925 126 Y HN 0.304 nan 8.280 nan 0.000 0.446 127 A N -0.206 122.709 122.820 0.158 0.000 2.557 127 A HA 0.366 4.691 4.320 0.009 0.000 0.292 127 A C 0.188 177.802 177.584 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 0.055 0.000 2.230 128 E HA 0.096 4.452 4.350 0.009 0.000 0.192 128 E C -0.851 175.542 176.600 -0.345 0.000 0.987 128 E CA 1.042 57.389 56.400 -0.088 0.000 0.841 128 E CB 0.121 29.843 29.700 0.037 0.000 0.783 128 E HN 0.515 nan 8.360 nan 0.000 0.481 129 Y N -0.782 119.546 120.300 0.045 0.000 2.581 129 Y HA 0.465 5.020 4.550 0.009 0.000 0.345 129 Y C -0.434 175.508 175.900 0.070 0.000 1.036 129 Y CA -1.128 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 2.899 122.946 119.914 0.222 0.000 2.932 130 V HA 0.375 4.500 4.120 0.009 0.000 0.307 130 V C -0.913 175.298 176.094 0.195 0.000 1.147 130 V CA -1.029 61.383 62.300 0.187 0.000 0.951 130 V CB 2.459 34.380 31.823 0.164 0.000 1.031 130 V HN 0.594 nan 8.190 nan 0.000 0.426 131 L N 3.436 124.776 121.223 0.197 0.000 2.292 131 L HA 0.840 5.185 4.340 0.009 0.000 0.284 131 L C 0.270 177.329 176.870 0.314 0.000 1.065 131 L CA -0.055 54.909 54.840 0.208 0.000 0.806 131 L CB 1.482 43.646 42.059 0.175 0.000 1.175 131 L HN 0.911 nan 8.230 nan 0.000 0.431 132 A N 2.678 125.630 122.820 0.220 0.000 2.479 132 A HA 0.476 4.801 4.320 0.009 0.000 0.296 132 A C -1.422 176.112 177.584 -0.083 0.000 1.121 132 A CA -0.629 51.458 52.037 0.083 0.000 0.743 132 A CB 1.693 20.720 19.000 0.044 0.000 1.323 132 A HN 0.587 nan 8.150 nan 0.000 0.415 133 D N 1.035 121.188 120.400 -0.413 0.000 2.347 133 D HA 0.407 5.052 4.640 0.009 0.000 0.235 133 D C -1.803 174.450 176.300 -0.079 0.000 1.149 133 D CA -1.851 52.023 54.000 -0.211 0.000 0.850 133 D CB 1.370 41.996 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 0.721 178.000 177.300 -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 32.001 31.700 0.004 0.000 0.778 135 N N -2.359 116.318 118.700 -0.038 0.000 2.457 135 N HA -0.059 4.687 4.740 0.009 0.000 0.180 135 N C 0.715 175.959 175.510 -0.443 0.000 1.050 135 N CA 0.984 53.918 53.050 -0.194 0.000 0.906 135 N CB -0.180 38.191 38.487 -0.193 0.000 0.968 135 N HN 0.347 nan 8.380 nan 0.000 0.445 136 Y N -0.489 119.752 120.300 -0.100 0.000 2.500 136 Y HA 0.298 4.852 4.550 0.007 0.000 0.246 136 Y C 0.713 176.571 175.900 -0.071 0.000 1.146 136 Y CA -0.423 57.623 58.100 -0.089 0.000 1.230 136 Y CB 0.436 38.821 38.460 -0.126 0.000 1.214 136 Y HN -0.264 nan 8.280 nan 0.000 0.526 137 V N 0.737 120.662 119.914 0.017 0.000 3.003 137 V HA 0.533 4.658 4.120 0.009 0.000 0.305 137 V C 0.661 176.768 176.094 0.022 0.000 1.078 137 V CA -0.226 62.089 62.300 0.025 0.000 1.083 137 V CB 1.004 32.835 31.823 0.014 0.000 1.039 137 V HN 0.334 nan 8.190 nan 0.000 0.481 138 G N 5.094 113.920 108.800 0.044 0.000 2.322 138 G HA2 0.517 4.482 3.960 0.009 0.000 0.309 138 G HA3 0.517 4.482 3.960 0.009 0.000 0.309 138 G C -0.777 174.138 174.900 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 2.914 123.488 120.570 0.006 0.000 2.347 139 I HA 0.113 4.288 4.170 0.009 0.000 0.294 139 I C 0.685 176.795 176.117 -0.011 0.000 1.090 139 I CA 0.082 61.381 61.300 -0.001 0.000 1.314 139 I CB 0.642 38.635 38.000 -0.012 0.000 1.423 139 I HN 0.234 nan 8.210 nan 0.000 0.503 140 L N 8.507 129.719 121.223 -0.019 0.000 2.436 140 L HA 0.377 4.723 4.340 0.009 0.000 0.265 140 L C -1.778 175.048 176.870 -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 0.136 nan 4.420 nan 0.000 0.276 141 P C -0.399 176.833 177.300 -0.114 0.000 1.230 141 P CA -0.434 62.616 63.100 -0.083 0.000 0.776 141 P CB 1.128 32.783 31.700 -0.075 0.000 0.888 142 K N 1.975 122.318 120.400 -0.095 0.000 2.097 142 K HA -0.131 4.194 4.320 0.009 0.000 0.206 142 K C 1.542 178.077 176.600 -0.109 0.000 1.049 142 K CA 1.536 57.763 56.287 -0.100 0.000 0.933 142 K CB -0.235 32.228 32.500 -0.062 0.000 0.717 142 K HN 0.559 nan 8.250 nan 0.000 0.442 143 N N 0.601 119.246 118.700 -0.092 0.000 2.515 143 N HA -0.046 4.699 4.740 0.009 0.000 0.191 143 N C -0.316 175.138 175.510 -0.094 0.000 1.182 143 N CA 0.338 53.339 53.050 -0.082 0.000 0.879 143 N CB 0.171 38.619 38.487 -0.065 0.000 0.984 143 N HN -0.114 nan 8.380 nan 0.000 0.453 144 V N 0.766 120.603 119.914 -0.128 0.000 2.540 144 V HA 0.245 4.371 4.120 0.009 0.000 0.302 144 V C 0.075 176.047 176.094 -0.203 0.000 1.035 144 V CA -1.104 61.119 62.300 -0.129 0.000 0.873 144 V CB 2.036 33.796 31.823 -0.105 0.000 0.992 144 V HN 0.069 nan 8.190 nan 0.000 0.428 145 E N 2.772 122.881 120.200 -0.153 0.000 2.383 145 E HA 0.211 4.566 4.350 0.009 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 0.818 30.493 29.700 -0.042 0.000 0.982 145 E HN 0.582 nan 8.360 nan 0.000 0.424 146 F N 1.410 121.330 119.950 -0.051 0.000 2.085 146 F HA -0.329 4.203 4.527 0.009 0.000 0.299 146 F C 2.431 178.216 175.800 -0.026 0.000 1.096 146 F CA 1.595 59.560 58.000 -0.059 0.000 1.227 146 F CB -0.428 38.521 39.000 -0.086 0.000 0.983 146 F HN 0.604 nan 8.300 nan 0.000 0.482 147 A N -0.307 122.618 122.820 0.176 0.000 1.940 147 A HA -0.210 4.116 4.320 0.009 0.000 0.219 147 A C 2.067 179.691 177.584 0.066 0.000 1.176 147 A CA 1.965 54.064 52.037 0.102 0.000 0.631 147 A CB -0.657 18.390 19.000 0.077 0.000 0.814 147 A HN 0.503 nan 8.150 nan 0.000 0.446 148 E N -0.434 119.791 120.200 0.041 0.000 2.051 148 E HA -0.109 4.246 4.350 0.009 0.000 0.189 148 E C 1.714 178.330 176.600 0.026 0.000 0.979 148 E CA 1.304 57.716 56.400 0.021 0.000 0.803 148 E CB -0.315 29.381 29.700 -0.006 0.000 0.761 148 E HN 0.792 nan 8.360 nan 0.000 0.451 149 I N -0.047 120.532 120.570 0.015 0.000 3.111 149 I HA 0.059 4.235 4.170 0.009 0.000 0.272 149 I C 2.165 178.322 176.117 0.066 0.000 1.268 149 I CA 0.496 61.812 61.300 0.026 0.000 1.467 149 I CB -0.669 37.326 38.000 -0.009 0.000 1.087 149 I HN -0.107 nan 8.210 nan 0.000 0.467 150 A N 2.080 124.952 122.820 0.085 0.000 1.884 150 A HA -0.146 4.180 4.320 0.009 0.000 0.219 150 A C 0.520 178.166 177.584 0.104 0.000 1.197 150 A CA 2.239 54.339 52.037 0.104 0.000 0.637 150 A CB -2.204 16.858 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 64.201 63.100 0.111 0.000 0.843 151 P CB -0.147 31.620 31.700 0.113 0.000 0.787 152 I N -1.266 119.370 120.570 0.109 0.000 2.335 152 I HA -0.189 3.986 4.170 0.009 0.000 0.251 152 I C 2.079 178.262 176.117 0.111 0.000 1.129 152 I CA 1.188 62.559 61.300 0.117 0.000 1.402 152 I CB -1.141 36.927 38.000 0.113 0.000 1.069 152 I HN -0.059 nan 8.210 nan 0.000 0.424 153 L N -1.103 120.193 121.223 0.122 0.000 2.349 153 L HA -0.264 4.081 4.340 0.009 0.000 0.220 153 L C 2.043 179.025 176.870 0.187 0.000 1.130 153 L CA 1.540 56.468 54.840 0.147 0.000 0.791 153 L CB -0.972 41.182 42.059 0.159 0.000 0.918 153 L HN 0.527 nan 8.230 nan 0.000 0.444 154 C N -2.836 116.568 119.300 0.174 0.000 3.193 154 C HA 0.312 4.777 4.460 0.009 0.000 0.411 154 C C 2.769 177.825 174.990 0.109 0.000 1.682 154 C CA 0.487 59.618 59.018 0.187 0.000 2.131 154 C CB -0.421 27.512 27.740 0.322 0.000 2.471 154 C HN 0.388 nan 8.230 nan 0.000 0.546 155 A N 0.910 123.799 122.820 0.115 0.000 1.940 155 A HA 0.097 4.422 4.320 0.009 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 -1.383 17.686 19.000 0.114 0.000 0.814 155 A HN 0.891 nan 8.150 nan 0.000 0.446 156 G N -0.120 108.716 108.800 0.059 0.000 2.464 156 G HA2 -0.117 3.849 3.960 0.009 0.000 0.214 156 G HA3 -0.117 3.849 3.960 0.009 0.000 0.214 156 G C 1.639 176.429 174.900 -0.183 0.000 1.218 156 G CA 2.136 47.252 45.100 0.027 0.000 0.794 156 G HN 0.904 nan 8.290 nan 0.000 0.542 157 V N -0.906 118.972 119.914 -0.060 0.000 2.332 157 V HA -0.167 3.959 4.120 0.009 0.000 0.248 157 V C 2.697 178.756 176.094 -0.059 0.000 1.055 157 V CA 2.660 64.939 62.300 -0.035 0.000 1.038 157 V CB -1.599 30.249 31.823 0.041 0.000 0.651 157 V HN 0.289 nan 8.190 nan 0.000 0.450 158 T N 0.341 114.865 114.554 -0.050 0.000 2.652 158 T HA -0.176 4.179 4.350 0.009 0.000 0.267 158 T C 2.008 176.642 174.700 -0.109 0.000 1.039 158 T CA 2.038 64.098 62.100 -0.067 0.000 1.153 158 T CB -0.456 68.382 68.868 -0.050 0.000 0.863 158 T HN 0.314 nan 8.240 nan 0.000 0.428 159 V N 0.395 120.233 119.914 -0.127 0.000 2.343 159 V HA -0.146 3.979 4.120 0.009 0.000 0.247 159 V C 2.062 178.013 176.094 -0.238 0.000 1.051 159 V CA 1.662 63.875 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 1.660 121.612 120.300 -0.579 0.000 2.145 160 Y HA -0.250 4.310 4.550 0.016 0.000 0.286 160 Y C 2.463 178.161 175.900 -0.336 0.000 1.145 160 Y CA 2.445 60.139 58.100 -0.676 0.000 1.148 160 Y CB -0.390 37.472 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 4.312 4.320 0.009 0.000 0.205 161 K C 2.306 178.747 176.600 -0.265 0.000 1.050 161 K CA 1.662 57.716 56.287 -0.389 0.000 0.938 161 K CB -1.140 31.240 32.500 -0.199 0.000 0.718 161 K HN 0.412 nan 8.250 nan 0.000 0.442 162 G N 0.770 109.455 108.800 -0.191 0.000 2.418 162 G HA2 -0.196 3.769 3.960 0.009 0.000 0.217 162 G HA3 -0.196 3.769 3.960 0.009 0.000 0.217 162 G C 1.537 176.360 174.900 -0.128 0.000 1.158 162 G CA 0.922 45.949 45.100 -0.122 0.000 0.771 162 G HN 0.308 nan 8.290 nan 0.000 0.545 163 L N -0.058 121.062 121.223 -0.172 0.000 2.083 163 L HA -0.049 4.297 4.340 0.009 0.000 0.209 163 L C 2.976 179.745 176.870 -0.169 0.000 1.083 163 L CA 1.165 55.920 54.840 -0.143 0.000 0.752 163 L CB -0.230 41.748 42.059 -0.136 0.000 0.899 163 L HN 0.173 nan 8.230 nan 0.000 0.433 164 K N -0.549 119.682 120.400 -0.281 0.000 2.097 164 K HA -0.170 4.155 4.320 0.009 0.000 0.206 164 K C 2.095 178.619 176.600 -0.128 0.000 1.049 164 K CA 0.902 57.043 56.287 -0.244 0.000 0.933 164 K CB -0.093 32.186 32.500 -0.369 0.000 0.717 164 K HN 0.282 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 -0.093 4.252 4.340 0.009 0.000 0.205 165 Q C 2.014 177.997 176.000 -0.029 0.000 0.970 165 Q CA 1.634 57.418 55.803 -0.032 0.000 0.876 165 Q CB -0.292 28.443 28.738 -0.005 0.000 0.935 165 Q HN 0.511 nan 8.270 nan 0.000 0.455 166 T N -2.301 112.231 114.554 -0.037 0.000 3.023 166 T HA -0.027 4.329 4.350 0.009 0.000 0.266 166 T C 0.781 175.470 174.700 -0.018 0.000 1.093 166 T CA 0.493 62.585 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 1.177 119.856 118.700 -0.036 0.000 2.741 167 N HA -0.133 4.612 4.740 0.009 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 -1.703 36.754 38.487 -0.050 0.000 1.119 167 N HN 0.888 nan 8.380 nan 0.000 0.561 168 A N 0.655 123.472 122.820 -0.005 0.000 2.450 168 A HA 0.402 4.727 4.320 0.009 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 2.678 123.135 120.500 -0.072 0.000 2.549 169 R HA 0.440 4.786 4.340 0.009 0.000 0.267 169 R C -2.494 173.739 176.300 -0.111 0.000 1.045 169 R CA -1.952 54.101 56.100 -0.078 0.000 1.115 169 R CB 0.322 30.580 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 0.505 177.711 177.300 -0.157 0.000 1.187 170 P CA 0.863 63.885 63.100 -0.130 0.000 0.766 170 P CB 0.542 32.188 31.700 -0.090 0.000 0.820 171 G N 1.213 109.870 108.800 -0.238 0.000 2.217 171 G HA2 -0.221 3.744 3.960 0.009 0.000 0.246 171 G HA3 -0.221 3.744 3.960 0.009 0.000 0.246 171 G C 0.190 175.013 174.900 -0.128 0.000 0.990 171 G CA -0.088 44.903 45.100 -0.182 0.000 0.627 171 G HN 0.593 nan 8.290 nan 0.000 0.522 172 Q N -1.409 118.260 119.800 -0.219 0.000 2.166 172 Q HA 0.609 4.955 4.340 0.009 0.000 0.226 172 Q C -0.563 175.405 176.000 -0.053 0.000 0.989 172 Q CA -0.858 54.787 55.803 -0.264 0.000 0.966 172 Q CB 0.970 29.368 28.738 -0.566 0.000 1.173 172 Q HN 0.330 nan 8.270 nan 0.000 0.509 173 W N 0.238 121.689 121.300 0.251 0.000 2.570 173 W HA 0.567 5.231 4.660 0.007 0.000 0.337 173 W C -0.899 175.739 176.519 0.198 0.000 1.067 173 W CA -0.457 57.052 57.345 0.274 0.000 1.229 173 W CB 1.373 31.001 29.460 0.281 0.000 1.355 173 W HN 0.201 nan 8.180 nan 0.000 0.555 174 V N 3.208 123.350 119.914 0.379 0.000 2.577 174 V HA 0.810 4.936 4.120 0.009 0.000 0.303 174 V C -0.817 175.423 176.094 0.242 0.000 1.042 174 V CA -0.883 61.558 62.300 0.236 0.000 0.872 174 V CB 1.239 33.134 31.823 0.121 0.000 0.998 174 V HN 0.609 nan 8.190 nan 0.000 0.423 175 A N 7.720 130.644 122.820 0.173 0.000 2.260 175 A HA 0.770 5.095 4.320 0.009 0.000 0.308 175 A C -0.417 177.223 177.584 0.092 0.000 1.254 175 A CA -0.430 51.686 52.037 0.132 0.000 0.874 175 A CB 0.257 19.303 19.000 0.076 0.000 1.153 175 A HN 0.832 nan 8.150 nan 0.000 0.527 176 I N 2.904 123.530 120.570 0.093 0.000 2.307 176 I HA 0.151 4.326 4.170 0.009 0.000 0.287 176 I C 0.696 176.850 176.117 0.063 0.000 1.054 176 I CA -0.139 61.204 61.300 0.071 0.000 1.218 176 I CB 1.542 39.587 38.000 0.075 0.000 1.398 176 I HN 0.586 nan 8.210 nan 0.000 0.475 177 S N 5.817 121.546 115.700 0.049 0.000 2.405 177 S HA 0.578 5.053 4.470 0.009 0.000 0.291 177 S C 0.314 174.944 174.600 0.050 0.000 1.137 177 S CA 0.092 58.320 58.200 0.046 0.000 1.061 177 S CB -0.035 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 4.603 113.437 108.800 0.057 0.000 3.251 178 G HA2 -0.121 3.845 3.960 0.009 0.000 0.680 178 G HA3 -0.121 3.845 3.960 0.009 0.000 0.680 178 G C -0.725 174.220 174.900 0.075 0.000 1.129 178 G CA -0.648 44.488 45.100 0.061 0.000 0.994 178 G HN 0.739 nan 8.290 nan 0.000 0.450 179 I N 3.393 124.014 120.570 0.085 0.000 2.541 179 I HA 0.485 4.660 4.170 0.009 0.000 0.295 179 I C 1.373 177.566 176.117 0.126 0.000 1.137 179 I CA 0.718 62.085 61.300 0.111 0.000 1.256 179 I CB 0.488 38.551 38.000 0.106 0.000 1.648 179 I HN 0.672 nan 8.210 nan 0.000 0.570 180 G N 0.770 109.651 108.800 0.135 0.000 3.271 180 G HA2 0.426 4.391 3.960 0.009 0.000 0.174 180 G HA3 0.426 4.391 3.960 0.009 0.000 0.174 180 G C 1.161 176.195 174.900 0.223 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 -0.146 108.770 108.800 0.192 0.000 2.491 181 G HA2 -0.134 3.832 3.960 0.009 0.000 0.218 181 G HA3 -0.134 3.832 3.960 0.009 0.000 0.218 181 G C 1.682 176.760 174.900 0.297 0.000 1.180 181 G CA 1.280 46.529 45.100 0.248 0.000 0.774 181 G HN 0.267 nan 8.290 nan 0.000 0.562 182 L N 1.093 122.425 121.223 0.181 0.000 2.162 182 L HA 0.256 4.602 4.340 0.009 0.000 0.205 182 L C 3.098 180.021 176.870 0.087 0.000 1.086 182 L CA 1.423 56.326 54.840 0.105 0.000 0.778 182 L CB -0.988 41.109 42.059 0.063 0.000 0.928 182 L HN 0.245 nan 8.230 nan 0.000 0.446 183 G N -0.433 108.442 108.800 0.125 0.000 2.446 183 G HA2 -0.320 3.646 3.960 0.009 0.000 0.217 183 G HA3 -0.320 3.646 3.960 0.009 0.000 0.217 183 G C 1.537 176.509 174.900 0.119 0.000 1.168 183 G CA 1.166 46.333 45.100 0.111 0.000 0.771 183 G HN 0.617 nan 8.290 nan 0.000 0.551 184 H N -0.155 118.951 119.070 0.061 0.000 2.495 184 H HA 0.098 4.660 4.556 0.010 0.000 0.287 184 H C 2.246 177.610 175.328 0.059 0.000 1.033 184 H CA 1.259 57.340 56.048 0.054 0.000 1.307 184 H CB -0.641 29.147 29.762 0.043 0.000 1.401 184 H HN 0.238 nan 8.280 nan 0.000 0.555 185 V N 0.926 120.512 119.914 -0.548 0.000 3.052 185 V HA 0.218 4.343 4.120 0.009 0.000 0.254 185 V C 2.539 178.647 176.094 0.022 0.000 1.100 185 V CA 1.117 63.210 62.300 -0.345 0.000 1.112 185 V CB -0.729 30.935 31.823 -0.266 0.000 0.738 185 V HN 0.565 nan 8.190 nan 0.000 0.469 186 A N -0.287 122.553 122.820 0.034 0.000 2.014 186 A HA -0.058 4.268 4.320 0.009 0.000 0.218 186 A C 2.220 179.850 177.584 0.077 0.000 1.163 186 A CA 1.785 53.875 52.037 0.089 0.000 0.652 186 A CB -0.496 18.530 19.000 0.043 0.000 0.808 186 A HN 0.430 nan 8.150 nan 0.000 0.449 187 V N 0.020 119.959 119.914 0.042 0.000 2.515 187 V HA -0.291 3.835 4.120 0.009 0.000 0.250 187 V C 2.556 178.651 176.094 0.002 0.000 1.058 187 V CA 2.173 64.494 62.300 0.034 0.000 1.064 187 V CB -0.821 31.029 31.823 0.045 0.000 0.675 187 V HN 0.651 nan 8.190 nan 0.000 0.461 188 Q N -1.439 118.339 119.800 -0.036 0.000 2.096 188 Q HA -0.140 4.206 4.340 0.009 0.000 0.197 188 Q C 2.192 178.097 176.000 -0.158 0.000 0.964 188 Q CA 1.695 57.429 55.803 -0.115 0.000 0.838 188 Q CB -0.221 28.400 28.738 -0.195 0.000 0.906 188 Q HN 0.674 nan 8.270 nan 0.000 0.444 189 Y N 0.666 120.894 120.300 -0.120 0.000 2.163 189 Y HA -0.223 4.333 4.550 0.010 0.000 0.288 189 Y C 2.528 178.346 175.900 -0.137 0.000 1.136 189 Y CA 1.097 59.081 58.100 -0.193 0.000 1.147 189 Y CB -0.360 37.990 38.460 -0.183 0.000 0.987 189 Y HN 0.144 nan 8.280 nan 0.000 0.509 190 A N 0.003 122.864 122.820 0.068 0.000 1.908 190 A HA -0.261 4.064 4.320 0.009 0.000 0.218 190 A C 2.134 179.697 177.584 -0.035 0.000 1.181 190 A CA 1.964 54.007 52.037 0.010 0.000 0.627 190 A CB -0.549 18.459 19.000 0.014 0.000 0.818 190 A HN 0.274 nan 8.150 nan 0.000 0.445 191 R N -0.179 120.296 120.500 -0.040 0.000 2.070 191 R HA -0.018 4.327 4.340 0.009 0.000 0.233 191 R C 2.254 178.526 176.300 -0.047 0.000 1.137 191 R CA 1.720 57.781 56.100 -0.064 0.000 0.945 191 R CB -1.054 29.214 30.300 -0.053 0.000 0.845 191 R HN 0.457 nan 8.270 nan 0.000 0.430 192 A N -0.641 122.171 122.820 -0.014 0.000 2.216 192 A HA -0.049 4.276 4.320 0.009 0.000 0.214 192 A C 1.525 179.190 177.584 0.134 0.000 1.160 192 A CA 1.063 53.146 52.037 0.078 0.000 0.725 192 A CB -0.386 18.715 19.000 0.168 0.000 0.784 192 A HN 0.293 nan 8.150 nan 0.000 0.472 193 M N -1.139 118.493 119.600 0.055 0.000 2.475 193 M HA 0.236 4.722 4.480 0.009 0.000 0.261 193 M C 1.146 177.432 176.300 -0.023 0.000 1.177 193 M CA 0.628 55.963 55.300 0.058 0.000 0.979 193 M CB 0.457 33.081 32.600 0.039 0.000 1.482 193 M HN 0.514 nan 8.290 nan 0.000 0.484 194 G N 1.401 110.160 108.800 -0.069 0.000 2.153 194 G HA2 -0.243 3.723 3.960 0.009 0.000 0.252 194 G HA3 -0.243 3.723 3.960 0.009 0.000 0.252 194 G C -0.111 174.621 174.900 -0.279 0.000 0.994 194 G CA -0.030 44.976 45.100 -0.156 0.000 0.698 194 G HN 0.440 nan 8.290 nan 0.000 0.521 195 L N 0.794 121.866 121.223 -0.252 0.000 2.343 195 L HA 0.505 4.850 4.340 0.009 0.000 0.275 195 L C 0.582 177.185 176.870 -0.446 0.000 1.056 195 L CA -1.279 53.373 54.840 -0.313 0.000 0.804 195 L CB 0.972 42.947 42.059 -0.140 0.000 1.203 195 L HN 0.096 nan 8.230 nan 0.000 0.440 196 H N 1.995 120.769 119.070 -0.494 0.000 2.580 196 H HA 0.301 4.862 4.556 0.009 0.000 0.322 196 H C -0.565 174.455 175.328 -0.513 0.000 1.082 196 H CA -0.292 55.245 56.048 -0.852 0.000 1.383 196 H CB 1.806 30.347 29.762 -2.036 0.000 1.450 196 H HN 0.178 nan 8.280 nan 0.000 0.505 197 V N 2.334 122.177 119.914 -0.119 0.000 2.435 197 V HA 0.478 4.604 4.120 0.009 0.000 0.290 197 V C 0.248 176.573 176.094 0.385 0.000 1.030 197 V CA -0.861 61.529 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 3.951 127.024 122.820 0.421 0.000 2.291 198 A HA 0.857 5.183 4.320 0.009 0.000 0.311 198 A C 0.051 177.743 177.584 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 0.242 0.000 1.172 198 A HN 1.215 nan 8.150 nan 0.000 0.494 199 A N 2.825 125.729 122.820 0.139 0.000 2.274 199 A HA 0.718 5.044 4.320 0.009 0.000 0.309 199 A C -0.642 176.987 177.584 0.076 0.000 1.226 199 A CA -0.246 51.852 52.037 0.101 0.000 0.853 199 A CB -0.010 19.047 19.000 0.096 0.000 1.146 199 A HN 0.675 nan 8.150 nan 0.000 0.518 200 I N 2.368 122.977 120.570 0.066 0.000 2.465 200 I HA 0.543 4.718 4.170 0.009 0.000 0.291 200 I C -0.008 176.141 176.117 0.052 0.000 1.014 200 I CA 0.102 61.433 61.300 0.051 0.000 1.093 200 I CB 1.912 39.936 38.000 0.040 0.000 1.267 200 I HN 0.749 nan 8.210 nan 0.000 0.431 201 D N 3.682 124.110 120.400 0.048 0.000 2.838 201 D HA 0.445 5.091 4.640 0.009 0.000 0.334 201 D C -0.538 175.788 176.300 0.043 0.000 1.315 201 D CA -0.314 53.716 54.000 0.049 0.000 0.917 201 D CB 1.892 42.724 40.800 0.054 0.000 1.435 201 D HN 0.455 nan 8.370 nan 0.000 0.517 202 I N -1.416 119.180 120.570 0.043 0.000 3.966 202 I HA 0.467 4.643 4.170 0.009 0.000 0.324 202 I C -0.481 175.658 176.117 0.036 0.000 1.517 202 I CA -0.283 61.040 61.300 0.039 0.000 1.117 202 I CB 0.790 38.815 38.000 0.041 0.000 1.190 202 I HN -0.048 nan 8.210 nan 0.000 0.466 203 D N 1.087 121.510 120.400 0.037 0.000 2.736 203 D HA 0.182 4.828 4.640 0.009 0.000 0.243 203 D C 0.363 176.684 176.300 0.034 0.000 1.304 203 D CA -0.267 53.754 54.000 0.034 0.000 0.934 203 D CB 1.841 42.662 40.800 0.036 0.000 1.382 203 D HN -0.006 nan 8.370 nan 0.000 0.571 204 D N 2.513 122.931 120.400 0.030 0.000 2.178 204 D HA -0.132 4.513 4.640 0.009 0.000 0.201 204 D C 1.708 178.027 176.300 0.032 0.000 0.980 204 D CA 1.130 55.148 54.000 0.030 0.000 0.842 204 D CB 0.210 41.025 40.800 0.026 0.000 0.948 204 D HN 0.546 nan 8.370 nan 0.000 0.472 205 A N 1.333 124.171 122.820 0.030 0.000 1.877 205 A HA -0.216 4.109 4.320 0.009 0.000 0.216 205 A C 2.124 179.729 177.584 0.036 0.000 1.186 205 A CA 1.473 53.528 52.037 0.030 0.000 0.620 205 A CB -0.350 18.666 19.000 0.026 0.000 0.822 205 A HN 0.139 nan 8.150 nan 0.000 0.443 206 K N -0.977 119.447 120.400 0.039 0.000 2.097 206 K HA -0.038 4.288 4.320 0.009 0.000 0.205 206 K C 1.707 178.340 176.600 0.056 0.000 1.050 206 K CA 1.060 57.375 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 1.279 122.533 121.223 0.051 0.000 2.141 207 L HA -0.137 4.208 4.340 0.009 0.000 0.209 207 L C 2.262 179.164 176.870 0.053 0.000 1.094 207 L CA 1.669 56.541 54.840 0.054 0.000 0.763 207 L CB -0.516 41.572 42.059 0.048 0.000 0.908 207 L HN 0.128 nan 8.230 nan 0.000 0.437 208 E N -0.374 119.854 120.200 0.046 0.000 2.072 208 E HA -0.219 4.137 4.350 0.009 0.000 0.191 208 E C 2.111 178.740 176.600 0.048 0.000 0.985 208 E CA 1.106 57.532 56.400 0.043 0.000 0.801 208 E CB -0.455 29.267 29.700 0.036 0.000 0.750 208 E HN 0.276 nan 8.360 nan 0.000 0.452 209 L N 0.347 121.601 121.223 0.052 0.000 2.083 209 L HA -0.038 4.307 4.340 0.009 0.000 0.209 209 L C 2.180 179.093 176.870 0.072 0.000 1.083 209 L CA 2.250 57.126 54.840 0.060 0.000 0.752 209 L CB -1.049 41.046 42.059 0.059 0.000 0.899 209 L HN 0.161 nan 8.230 nan 0.000 0.433 210 A N -0.332 122.534 122.820 0.076 0.000 1.908 210 A HA -0.246 4.079 4.320 0.009 0.000 0.218 210 A C 2.459 180.084 177.584 0.069 0.000 1.181 210 A CA 1.987 54.072 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 0.523 nan 8.150 nan 0.000 0.445 211 R N -0.430 120.108 120.500 0.063 0.000 2.092 211 R HA -0.073 4.272 4.340 0.009 0.000 0.231 211 R C 2.144 178.472 176.300 0.047 0.000 1.119 211 R CA 1.496 57.631 56.100 0.057 0.000 0.970 211 R CB -0.225 30.106 30.300 0.053 0.000 0.864 211 R HN 0.522 nan 8.270 nan 0.000 0.440 212 K N 0.491 120.917 120.400 0.045 0.000 2.147 212 K HA -0.088 4.238 4.320 0.009 0.000 0.205 212 K C 1.790 178.410 176.600 0.033 0.000 1.049 212 K CA 1.011 57.320 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 -0.843 120.404 121.223 0.041 0.000 2.554 213 L HA 0.086 4.432 4.340 0.009 0.000 0.226 213 L C 1.304 178.184 176.870 0.017 0.000 1.137 213 L CA 0.543 55.400 54.840 0.030 0.000 0.863 213 L CB 0.204 42.290 42.059 0.045 0.000 0.985 213 L HN 0.479 nan 8.230 nan 0.000 0.451 214 G N -0.659 108.157 108.800 0.026 0.000 2.318 214 G HA2 -0.143 3.822 3.960 0.009 0.000 0.172 214 G HA3 -0.143 3.822 3.960 0.009 0.000 0.172 214 G C 0.374 175.295 174.900 0.036 0.000 1.002 214 G CA -0.235 44.876 45.100 0.019 0.000 0.697 214 G HN 0.337 nan 8.290 nan 0.000 0.483 215 A N 1.046 123.901 122.820 0.059 0.000 2.520 215 A HA 0.601 4.926 4.320 0.009 0.000 0.245 215 A C 1.510 179.162 177.584 0.113 0.000 1.072 215 A CA 1.331 53.425 52.037 0.095 0.000 0.761 215 A CB 0.356 19.419 19.000 0.106 0.000 1.004 215 A HN 1.505 nan 8.150 nan 0.000 0.499 216 S N 1.494 117.292 115.700 0.164 0.000 2.524 216 S HA 0.323 4.798 4.470 0.009 0.000 0.215 216 S C 0.035 174.771 174.600 0.228 0.000 0.986 216 S CA 0.003 58.312 58.200 0.182 0.000 0.911 216 S CB -0.150 63.158 63.200 0.180 0.000 0.805 216 S HN 0.795 nan 8.310 nan 0.000 0.501 217 L N 1.395 122.775 121.223 0.262 0.000 2.410 217 L HA 0.722 5.068 4.340 0.009 0.000 0.270 217 L C -1.181 175.765 176.870 0.126 0.000 0.983 217 L CA 0.087 55.032 54.840 0.175 0.000 0.822 217 L CB 2.018 44.164 42.059 0.145 0.000 1.285 217 L HN 0.015 nan 8.230 nan 0.000 0.409 218 T N 3.874 118.474 114.554 0.077 0.000 2.876 218 T HA 0.833 5.188 4.350 0.009 0.000 0.289 218 T C -1.446 173.277 174.700 0.039 0.000 1.014 218 T CA -0.387 61.750 62.100 0.063 0.000 0.986 218 T CB 1.720 70.623 68.868 0.060 0.000 1.021 218 T HN 0.389 nan 8.240 nan 0.000 0.458 219 V N 3.990 123.926 119.914 0.037 0.000 2.655 219 V HA 0.454 4.580 4.120 0.009 0.000 0.301 219 V C -0.501 175.609 176.094 0.027 0.000 1.082 219 V CA -1.161 61.153 62.300 0.023 0.000 0.899 219 V CB 2.028 33.858 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 0.327 5.073 4.740 0.009 0.000 0.249 220 N C 0.970 176.493 175.510 0.022 0.000 1.033 220 N CA 0.298 53.363 53.050 0.026 0.000 0.944 220 N CB 2.097 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 4.239 127.074 122.820 0.025 0.000 2.125 221 A HA -0.091 4.235 4.320 0.009 0.000 0.219 221 A C 2.051 179.648 177.584 0.022 0.000 1.156 221 A CA 1.058 53.109 52.037 0.023 0.000 0.671 221 A CB -0.062 18.955 19.000 0.029 0.000 0.794 221 A HN 0.748 nan 8.150 nan 0.000 0.459 222 R N -1.279 119.235 120.500 0.023 0.000 2.210 222 R HA 0.060 4.405 4.340 0.009 0.000 0.203 222 R C 2.001 178.311 176.300 0.017 0.000 1.010 222 R CA 0.913 57.026 56.100 0.022 0.000 1.008 222 R CB 0.015 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 -0.339 119.470 119.800 0.016 0.000 2.349 223 Q HA 0.016 4.361 4.340 0.009 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 -0.098 120.107 120.200 0.008 0.000 2.412 224 E HA 0.245 4.600 4.350 0.009 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 0.985 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 2.011 122.409 120.400 -0.003 0.000 2.346 225 D HA 0.141 4.787 4.640 0.009 0.000 0.260 225 D C -1.647 174.646 176.300 -0.013 0.000 1.252 225 D CA -2.107 51.889 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 -0.164 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 0.484 63.574 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 1.450 121.344 119.914 -0.032 0.000 2.231 227 V HA -0.297 3.829 4.120 0.009 0.000 0.248 227 V C 2.461 178.526 176.094 -0.049 0.000 1.054 227 V CA 2.556 64.830 62.300 -0.043 0.000 1.015 227 V CB -1.618 30.183 31.823 -0.037 0.000 0.638 227 V HN 0.331 nan 8.190 nan 0.000 0.444 228 E N 0.883 121.058 120.200 -0.041 0.000 2.285 228 E HA -0.045 4.310 4.350 0.009 0.000 0.194 228 E C 2.089 178.656 176.600 -0.055 0.000 0.997 228 E CA 1.074 57.447 56.400 -0.045 0.000 0.845 228 E CB -0.318 29.362 29.700 -0.033 0.000 0.782 228 E HN 0.525 nan 8.360 nan 0.000 0.491 229 A N 1.995 124.784 122.820 -0.053 0.000 1.873 229 A HA -0.100 4.226 4.320 0.009 0.000 0.215 229 A C 2.245 179.770 177.584 -0.097 0.000 1.186 229 A CA 1.070 53.069 52.037 -0.062 0.000 0.616 229 A CB -0.346 18.626 19.000 -0.047 0.000 0.823 229 A HN 0.193 nan 8.150 nan 0.000 0.442 230 I N 0.016 120.524 120.570 -0.104 0.000 2.202 230 I HA -0.184 3.991 4.170 0.009 0.000 0.242 230 I C 2.555 178.571 176.117 -0.169 0.000 1.091 230 I CA 1.206 62.414 61.300 -0.153 0.000 1.368 230 I CB -1.478 36.450 38.000 -0.120 0.000 1.058 230 I HN 0.366 nan 8.210 nan 0.000 0.410 231 Q N 0.108 119.834 119.800 -0.123 0.000 2.124 231 Q HA -0.192 4.153 4.340 0.009 0.000 0.202 231 Q C 2.332 178.264 176.000 -0.114 0.000 0.977 231 Q CA 1.250 56.984 55.803 -0.115 0.000 0.850 231 Q CB -0.405 28.284 28.738 -0.083 0.000 0.901 231 Q HN 0.516 nan 8.270 nan 0.000 0.429 232 R N 0.498 120.936 120.500 -0.102 0.000 2.062 232 R HA -0.100 4.246 4.340 0.009 0.000 0.226 232 R C 1.081 177.313 176.300 -0.113 0.000 1.125 232 R CA 1.310 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 0.093 nan 8.270 nan 0.000 0.433 233 D N 0.407 120.720 120.400 -0.146 0.000 2.194 233 D HA -0.064 4.582 4.640 0.009 0.000 0.204 233 D C 1.671 177.808 176.300 -0.272 0.000 0.964 233 D CA 1.449 55.341 54.000 -0.180 0.000 0.846 233 D CB 0.245 40.935 40.800 -0.184 0.000 0.962 233 D HN 0.555 nan 8.370 nan 0.000 0.490 234 I N -5.662 114.694 120.570 -0.355 0.000 4.442 234 I HA 0.404 4.580 4.170 0.009 0.000 0.331 234 I C 1.094 177.024 176.117 -0.312 0.000 1.364 234 I CA 0.254 61.264 61.300 -0.483 0.000 1.207 234 I CB 0.969 38.332 38.000 -1.062 0.000 1.298 234 I HN -0.009 nan 8.210 nan 0.000 0.463 235 G N 1.570 110.236 108.800 -0.223 0.000 2.143 235 G HA2 0.047 4.013 3.960 0.009 0.000 0.249 235 G HA3 0.047 4.013 3.960 0.009 0.000 0.249 235 G C 0.686 175.481 174.900 -0.176 0.000 0.981 235 G CA 0.077 45.080 45.100 -0.162 0.000 0.665 235 G HN 1.738 nan 8.290 nan 0.000 0.528 236 G N -1.578 107.098 108.800 -0.206 0.000 2.770 236 G HA2 0.538 4.504 3.960 0.009 0.000 0.686 236 G HA3 0.538 4.504 3.960 0.009 0.000 0.686 236 G C -0.041 174.730 174.900 -0.214 0.000 1.180 236 G CA 0.725 45.717 45.100 -0.181 0.000 0.767 236 G HN 2.180 nan 8.290 nan 0.000 0.646 237 A N 2.104 124.850 122.820 -0.124 0.000 2.331 237 A HA 0.714 5.039 4.320 0.009 0.000 0.283 237 A C 1.202 178.771 177.584 -0.026 0.000 1.142 237 A CA 0.155 52.192 52.037 0.000 0.000 0.812 237 A CB 0.268 19.327 19.000 0.099 0.000 1.074 237 A HN 0.899 nan 8.150 nan 0.000 0.497 238 H N 2.061 121.212 119.070 0.135 0.000 2.387 238 H HA -0.046 4.514 4.556 0.007 0.000 0.299 238 H C 1.158 176.526 175.328 0.068 0.000 1.090 238 H CA 1.446 57.551 56.048 0.095 0.000 1.332 238 H CB 0.278 30.106 29.762 0.110 0.000 1.386 238 H HN 0.683 nan 8.280 nan 0.000 0.516 239 G N 0.001 108.920 108.800 0.198 0.000 2.563 239 G HA2 0.487 4.452 3.960 0.009 0.000 0.302 239 G HA3 0.487 4.452 3.960 0.009 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 1.512 121.457 119.914 0.052 0.000 2.623 240 V HA 0.494 4.619 4.120 0.009 0.000 0.304 240 V C -0.981 175.128 176.094 0.025 0.000 1.054 240 V CA -0.738 61.584 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 6.438 127.677 121.223 0.027 0.000 2.294 241 L HA 0.641 4.987 4.340 0.009 0.000 0.283 241 L C -0.415 176.465 176.870 0.017 0.000 1.015 241 L CA -0.047 54.801 54.840 0.013 0.000 0.831 241 L CB 1.650 43.714 42.059 0.009 0.000 1.217 241 L HN 0.484 nan 8.230 nan 0.000 0.420 242 V N 5.236 125.157 119.914 0.011 0.000 2.339 242 V HA 0.270 4.395 4.120 0.009 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 0.351 32.196 31.823 0.037 0.000 1.052 242 V HN 0.930 nan 8.190 nan 0.000 0.480 243 T N 2.811 117.372 114.554 0.012 0.000 3.031 243 T HA 0.182 4.538 4.350 0.009 0.000 0.254 243 T C 1.277 175.978 174.700 0.002 0.000 1.060 243 T CA 0.727 62.831 62.100 0.006 0.000 1.135 243 T CB 0.203 69.088 68.868 0.029 0.000 0.896 243 T HN 0.786 nan 8.240 nan 0.000 0.472 244 A N 1.247 124.080 122.820 0.022 0.000 2.586 244 A HA 0.164 4.490 4.320 0.009 0.000 0.231 244 A C 1.235 178.830 177.584 0.018 0.000 1.055 244 A CA 0.082 52.137 52.037 0.030 0.000 0.756 244 A CB 0.115 19.150 19.000 0.057 0.000 0.988 244 A HN 0.272 nan 8.150 nan 0.000 0.509 245 V N 2.322 122.248 119.914 0.020 0.000 3.621 245 V HA 0.045 4.170 4.120 0.009 0.000 0.285 245 V C 1.364 177.530 176.094 0.120 0.000 1.346 245 V CA 0.842 63.165 62.300 0.038 0.000 1.104 245 V CB -1.023 30.789 31.823 -0.019 0.000 0.913 245 V HN 0.883 nan 8.190 nan 0.000 0.432 246 S N 1.639 117.414 115.700 0.125 0.000 2.612 246 S HA 0.056 4.532 4.470 0.009 0.000 0.253 246 S C 1.236 175.994 174.600 0.263 0.000 1.346 246 S CA 0.653 58.948 58.200 0.158 0.000 0.976 246 S CB 0.639 63.915 63.200 0.127 0.000 0.949 246 S HN 0.580 nan 8.310 nan 0.000 0.584 247 N N 0.263 119.100 118.700 0.227 0.000 2.499 247 N HA 0.048 4.793 4.740 0.009 0.000 0.182 247 N C 1.782 177.467 175.510 0.291 0.000 1.034 247 N CA 0.840 54.046 53.050 0.260 0.000 0.882 247 N CB -0.249 38.267 38.487 0.048 0.000 1.125 247 N HN 0.561 nan 8.380 nan 0.000 0.436 248 S N 0.322 116.135 115.700 0.188 0.000 2.436 248 S HA 0.202 4.677 4.470 0.009 0.000 0.228 248 S C 2.054 176.752 174.600 0.164 0.000 1.014 248 S CA 0.428 58.723 58.200 0.157 0.000 0.950 248 S CB -0.350 62.906 63.200 0.093 0.000 0.784 248 S HN 0.306 nan 8.310 nan 0.000 0.504 249 A N 1.855 124.778 122.820 0.172 0.000 1.908 249 A HA -0.027 4.298 4.320 0.009 0.000 0.218 249 A C 1.908 179.576 177.584 0.141 0.000 1.181 249 A CA 1.666 53.782 52.037 0.132 0.000 0.627 249 A CB -1.214 17.859 19.000 0.120 0.000 0.818 249 A HN 0.603 nan 8.150 nan 0.000 0.445 250 F N 1.191 121.185 119.950 0.073 0.000 2.069 250 F HA -0.081 4.450 4.527 0.007 0.000 0.298 250 F C 2.304 178.134 175.800 0.051 0.000 1.113 250 F CA 1.787 59.802 58.000 0.026 0.000 1.214 250 F CB -0.852 38.150 39.000 0.004 0.000 0.978 250 F HN 0.182 nan 8.300 nan 0.000 0.474 251 G N -0.647 108.139 108.800 -0.024 0.000 2.422 251 G HA2 -0.237 3.729 3.960 0.009 0.000 0.218 251 G HA3 -0.237 3.729 3.960 0.009 0.000 0.218 251 G C 1.472 176.281 174.900 -0.151 0.000 1.146 251 G CA 0.774 45.784 45.100 -0.149 0.000 0.769 251 G HN 0.508 nan 8.290 nan 0.000 0.547 252 Q N 0.063 119.821 119.800 -0.069 0.000 2.230 252 Q HA 0.139 4.484 4.340 0.009 0.000 0.202 252 Q C 2.964 178.909 176.000 -0.092 0.000 0.963 252 Q CA 0.824 56.593 55.803 -0.057 0.000 0.866 252 Q CB -0.151 28.580 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 4.156 4.320 0.009 0.000 0.216 253 A C 2.009 179.490 177.584 -0.171 0.000 1.186 253 A CA 1.039 53.000 52.037 -0.126 0.000 0.620 253 A CB -0.445 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 -0.210 3.965 4.170 0.009 0.000 0.245 254 I C 2.629 178.657 176.117 -0.148 0.000 1.097 254 I CA 1.728 62.876 61.300 -0.252 0.000 1.363 254 I CB -1.918 35.877 38.000 -0.342 0.000 1.051 254 I HN 0.373 nan 8.210 nan 0.000 0.413 255 G N -0.074 108.648 108.800 -0.128 0.000 2.484 255 G HA2 -0.170 3.796 3.960 0.009 0.000 0.218 255 G HA3 -0.170 3.796 3.960 0.009 0.000 0.218 255 G C 1.677 176.531 174.900 -0.076 0.000 1.130 255 G CA 0.115 45.164 45.100 -0.085 0.000 0.784 255 G HN 0.280 nan 8.290 nan 0.000 0.543 256 M N 0.689 120.242 119.600 -0.078 0.000 2.558 256 M HA 0.263 4.748 4.480 0.009 0.000 0.255 256 M C 1.402 177.657 176.300 -0.074 0.000 1.113 256 M CA -0.170 55.087 55.300 -0.071 0.000 1.097 256 M CB 0.299 32.866 32.600 -0.054 0.000 1.426 256 M HN 0.198 nan 8.290 nan 0.000 0.488 257 A N 1.520 124.296 122.820 -0.073 0.000 2.388 257 A HA 0.310 4.636 4.320 0.009 0.000 0.257 257 A C 0.289 177.823 177.584 -0.083 0.000 1.095 257 A CA -0.321 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 1.555 121.992 120.500 -0.104 0.000 2.637 258 R HA 0.225 4.571 4.340 0.009 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 0.418 30.561 30.300 -0.261 0.000 1.091 258 R HN 0.808 nan 8.270 nan 0.000 0.540 259 R N 0.943 121.397 120.500 -0.076 0.000 2.522 259 R HA 0.043 4.389 4.340 0.009 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 0.350 30.622 30.300 -0.047 0.000 0.956 259 R HN 1.027 nan 8.270 nan 0.000 0.422 260 G N 1.822 110.632 108.800 0.016 0.000 2.162 260 G HA2 -0.265 3.700 3.960 0.009 0.000 0.260 260 G HA3 -0.265 3.700 3.960 0.009 0.000 0.260 260 G C 0.519 175.497 174.900 0.130 0.000 0.976 260 G CA 0.065 45.218 45.100 0.089 0.000 0.655 260 G HN 0.889 nan 8.290 nan 0.000 0.533 261 G N -1.258 107.590 108.800 0.079 0.000 2.580 261 G HA2 0.596 4.561 3.960 0.009 0.000 0.278 261 G HA3 0.596 4.561 3.960 0.009 0.000 0.278 261 G C -0.209 174.764 174.900 0.121 0.000 1.212 261 G CA 0.578 45.726 45.100 0.080 0.000 0.939 261 G HN 0.651 nan 8.290 nan 0.000 0.513 262 T N 0.237 114.843 114.554 0.086 0.000 2.841 262 T HA 0.424 4.780 4.350 0.009 0.000 0.285 262 T C -0.574 174.155 174.700 0.049 0.000 0.991 262 T CA -0.085 62.066 62.100 0.085 0.000 0.966 262 T CB 1.381 70.275 68.868 0.042 0.000 0.962 262 T HN 0.261 nan 8.240 nan 0.000 0.438 263 I N 3.073 123.668 120.570 0.041 0.000 2.307 263 I HA 0.511 4.686 4.170 0.009 0.000 0.289 263 I C 0.482 176.615 176.117 0.028 0.000 1.021 263 I CA -0.376 60.935 61.300 0.018 0.000 1.224 263 I CB 1.008 38.998 38.000 -0.016 0.000 1.376 263 I HN 0.719 nan 8.210 nan 0.000 0.470 264 A N 7.890 130.719 122.820 0.016 0.000 2.269 264 A HA 0.712 5.038 4.320 0.009 0.000 0.302 264 A C -0.305 177.276 177.584 -0.004 0.000 1.266 264 A CA -0.490 51.549 52.037 0.003 0.000 0.894 264 A CB 0.091 19.083 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 4.722 4.340 0.009 0.000 0.286 265 L C 0.719 177.544 176.870 -0.074 0.000 1.061 265 L CA -0.369 54.447 54.840 -0.041 0.000 0.807 265 L CB 1.349 43.369 42.059 -0.066 0.000 1.177 265 L HN 0.539 nan 8.230 nan 0.000 0.429 266 V N 1.949 121.816 119.914 -0.078 0.000 3.371 266 V HA 0.224 4.350 4.120 0.009 0.000 0.246 266 V C 1.224 177.252 176.094 -0.109 0.000 1.303 266 V CA 0.529 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 0.263 109.006 108.800 -0.095 0.000 2.491 267 G HA2 0.351 4.317 3.960 0.009 0.000 0.238 267 G HA3 0.351 4.317 3.960 0.009 0.000 0.238 267 G C -0.257 174.556 174.900 -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 3.569 124.722 121.223 -0.117 0.000 3.030 268 L HA 0.240 4.586 4.340 0.009 0.000 0.252 268 L C -1.659 175.154 176.870 -0.095 0.000 1.316 268 L CA -1.303 53.427 54.840 -0.183 0.000 0.975 268 L CB 0.886 42.790 42.059 -0.257 0.000 1.357 268 L HN 0.409 nan 8.230 nan 0.000 0.534 269 P HA 0.236 nan 4.420 nan 0.000 0.272 269 P C -2.545 174.842 177.300 0.146 0.000 1.223 269 P CA -0.875 62.299 63.100 0.123 0.000 0.784 269 P CB 0.231 32.065 31.700 0.222 0.000 0.923 270 P HA 0.403 nan 4.420 nan 0.000 0.282 270 P C 0.061 177.471 177.300 0.184 0.000 1.259 270 P CA 0.251 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 1.324 110.193 108.800 0.116 0.000 2.746 271 G HA2 -0.117 3.849 3.960 0.009 0.000 0.685 271 G HA3 -0.117 3.849 3.960 0.009 0.000 0.685 271 G C -1.270 173.704 174.900 0.124 0.000 1.350 271 G CA -0.762 44.369 45.100 0.052 0.000 0.837 271 G HN 0.566 nan 8.290 nan 0.000 0.564 272 D N -0.285 120.129 120.400 0.024 0.000 2.302 272 D HA 0.613 5.258 4.640 0.009 0.000 0.248 272 D C -0.038 176.271 176.300 0.016 0.000 1.094 272 D CA 0.395 54.440 54.000 0.074 0.000 0.897 272 D CB 0.596 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 2.266 122.108 119.950 -0.179 0.000 2.449 273 F HA 0.304 4.838 4.527 0.012 0.000 0.342 273 F C -1.671 174.140 175.800 0.019 0.000 1.127 273 F CA -2.418 55.491 58.000 -0.151 0.000 0.975 273 F CB 1.256 39.938 39.000 -0.530 0.000 1.146 273 F HN 0.024 nan 8.300 nan 0.000 0.444 274 P HA 0.136 nan 4.420 nan 0.000 0.267 274 P C -0.740 176.736 177.300 0.294 0.000 1.205 274 P CA -0.047 63.161 63.100 0.180 0.000 0.765 274 P CB 0.784 32.543 31.700 0.099 0.000 0.828 275 T N 4.041 118.739 114.554 0.239 0.000 2.848 275 T HA 0.399 4.755 4.350 0.009 0.000 0.285 275 T C -2.537 172.231 174.700 0.112 0.000 0.995 275 T CA -1.540 60.692 62.100 0.220 0.000 0.970 275 T CB 0.835 69.871 68.868 0.279 0.000 0.976 275 T HN 0.236 nan 8.240 nan 0.000 0.441 276 P HA 0.230 nan 4.420 nan 0.000 0.259 276 P C 0.689 178.033 177.300 0.074 0.000 1.211 276 P CA -0.081 63.060 63.100 0.068 0.000 0.810 276 P CB 0.099 31.829 31.700 0.050 0.000 0.815 277 I N 1.842 122.466 120.570 0.089 0.000 2.127 277 I HA -0.278 3.898 4.170 0.009 0.000 0.241 277 I C 1.967 178.151 176.117 0.112 0.000 1.075 277 I CA 1.382 62.733 61.300 0.084 0.000 1.334 277 I CB -0.398 37.653 38.000 0.085 0.000 1.040 277 I HN 0.249 nan 8.210 nan 0.000 0.405 278 F N 2.043 121.984 119.950 -0.015 0.000 2.095 278 F HA -0.301 4.234 4.527 0.012 0.000 0.298 278 F C 2.294 178.078 175.800 -0.027 0.000 1.104 278 F CA 1.898 59.886 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 -0.351 120.092 120.400 0.072 0.000 2.097 279 D HA -0.142 4.504 4.640 0.009 0.000 0.197 279 D C 2.529 178.771 176.300 -0.098 0.000 0.984 279 D CA 1.640 55.616 54.000 -0.040 0.000 0.826 279 D CB -0.507 40.300 40.800 0.011 0.000 0.973 279 D HN 0.222 nan 8.370 nan 0.000 0.460 280 V N 0.965 120.839 119.914 -0.067 0.000 2.358 280 V HA -0.184 3.941 4.120 0.009 0.000 0.246 280 V C 2.640 178.659 176.094 -0.126 0.000 1.047 280 V CA 0.990 63.236 62.300 -0.088 0.000 1.035 280 V CB -0.339 31.451 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 3.930 4.120 0.009 0.000 0.243 281 V C 2.301 178.281 176.094 -0.190 0.000 1.042 281 V CA 1.763 63.979 62.300 -0.140 0.000 1.000 281 V CB -0.578 31.182 31.823 -0.105 0.000 0.637 281 V HN 0.384 nan 8.190 nan 0.000 0.446 282 L N -0.279 120.767 121.223 -0.295 0.000 2.191 282 L HA -0.125 4.220 4.340 0.009 0.000 0.212 282 L C 2.141 178.876 176.870 -0.226 0.000 1.103 282 L CA 1.805 56.447 54.840 -0.331 0.000 0.769 282 L CB -0.628 41.059 42.059 -0.621 0.000 0.908 282 L HN 0.273 nan 8.230 nan 0.000 0.438 283 K N -0.753 119.532 120.400 -0.191 0.000 2.374 283 K HA 0.253 4.578 4.320 0.009 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 0.211 32.644 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 0.009 0.000 0.299 284 G HA3 -0.266 3.699 3.960 0.009 0.000 0.299 284 G C -0.033 174.757 174.900 -0.183 0.000 1.020 284 G CA 0.107 45.118 45.100 -0.148 0.000 1.026 284 G HN 0.180 nan 8.290 nan 0.000 0.512 285 L N -0.431 120.681 121.223 -0.184 0.000 2.395 285 L HA 0.543 4.889 4.340 0.009 0.000 0.269 285 L C 0.649 177.355 176.870 -0.273 0.000 1.133 285 L CA -0.686 54.076 54.840 -0.130 0.000 0.812 285 L CB 0.770 42.776 42.059 -0.088 0.000 1.125 285 L HN 0.285 nan 8.230 nan 0.000 0.452 286 H N 1.913 120.969 119.070 -0.022 0.000 2.538 286 H HA 0.565 5.136 4.556 0.026 0.000 0.353 286 H C -0.746 174.576 175.328 -0.011 0.000 1.109 286 H CA -0.384 55.654 56.048 -0.015 0.000 1.192 286 H CB 1.797 31.552 29.762 -0.012 0.000 1.555 286 H HN 0.359 nan 8.280 nan 0.000 0.518 287 I N 2.152 122.777 120.570 0.092 0.000 2.389 287 I HA 0.559 4.734 4.170 0.009 0.000 0.288 287 I C -0.405 175.743 176.117 0.052 0.000 0.999 287 I CA -0.757 60.584 61.300 0.069 0.000 1.129 287 I CB 1.477 39.523 38.000 0.076 0.000 1.288 287 I HN 0.609 nan 8.210 nan 0.000 0.444 288 A N 4.781 127.623 122.820 0.036 0.000 2.319 288 A HA 0.772 5.098 4.320 0.009 0.000 0.310 288 A C 0.046 177.621 177.584 -0.016 0.000 1.152 288 A CA -0.572 51.469 52.037 0.007 0.000 0.783 288 A CB 1.134 20.141 19.000 0.012 0.000 1.184 288 A HN 0.799 nan 8.150 nan 0.000 0.474 289 G N 0.798 109.572 108.800 -0.043 0.000 2.353 289 G HA2 0.478 4.443 3.960 0.009 0.000 0.284 289 G HA3 0.478 4.443 3.960 0.009 0.000 0.284 289 G C -0.207 174.668 174.900 -0.042 0.000 1.172 289 G CA -0.025 45.035 45.100 -0.066 0.000 0.854 289 G HN 0.832 nan 8.290 nan 0.000 0.485 290 S N 1.096 116.769 115.700 -0.045 0.000 2.605 290 S HA 0.553 5.029 4.470 0.009 0.000 0.308 290 S C -0.554 174.020 174.600 -0.044 0.000 1.113 290 S CA -0.709 57.485 58.200 -0.010 0.000 1.049 290 S CB 0.411 63.602 63.200 -0.015 0.000 1.001 290 S HN 0.493 nan 8.310 nan 0.000 0.480 291 I N 5.147 125.711 120.570 -0.011 0.000 2.354 291 I HA 0.491 4.666 4.170 0.009 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 0.472 38.465 38.000 -0.012 0.000 1.342 291 I HN 0.583 nan 8.210 nan 0.000 0.457 292 V N 3.020 122.902 119.914 -0.053 0.000 0.694 292 V HA -0.218 3.907 4.120 0.009 0.000 0.092 292 V C 0.580 176.679 176.094 0.009 0.000 0.776 292 V CA 1.069 63.364 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 1.609 nan 8.190 nan 0.000 0.080 293 G N -2.426 106.401 108.800 0.044 0.000 2.682 293 G HA2 0.602 4.567 3.960 0.009 0.000 0.290 293 G HA3 0.602 4.567 3.960 0.009 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 1.141 nan 8.290 nan 0.000 0.482 294 T N -0.984 113.540 114.554 -0.051 0.000 2.881 294 T HA 0.309 4.664 4.350 0.009 0.000 0.278 294 T C 1.828 176.527 174.700 -0.003 0.000 0.982 294 T CA -0.382 61.689 62.100 -0.048 0.000 0.989 294 T CB 0.951 69.713 68.868 -0.177 0.000 1.058 294 T HN 0.437 nan 8.240 nan 0.000 0.529 295 R N 0.806 121.307 120.500 0.002 0.000 2.120 295 R HA -0.076 4.269 4.340 0.009 0.000 0.234 295 R C 2.459 178.748 176.300 -0.019 0.000 1.123 295 R CA 1.427 57.519 56.100 -0.012 0.000 0.975 295 R CB -0.428 29.826 30.300 -0.078 0.000 0.866 295 R HN 0.640 nan 8.270 nan 0.000 0.446 296 A N 1.304 124.103 122.820 -0.034 0.000 1.898 296 A HA -0.173 4.153 4.320 0.009 0.000 0.216 296 A C 1.557 179.159 177.584 0.030 0.000 1.181 296 A CA 1.596 53.621 52.037 -0.019 0.000 0.620 296 A CB -0.304 18.668 19.000 -0.046 0.000 0.819 296 A HN 0.161 nan 8.150 nan 0.000 0.442 297 D N -0.273 120.143 120.400 0.027 0.000 2.117 297 D HA -0.146 4.499 4.640 0.009 0.000 0.197 297 D C 1.873 178.257 176.300 0.140 0.000 0.987 297 D CA 1.419 55.495 54.000 0.127 0.000 0.829 297 D CB -0.421 40.401 40.800 0.036 0.000 0.961 297 D HN 0.343 nan 8.370 nan 0.000 0.460 298 L N 1.227 122.492 121.223 0.070 0.000 2.017 298 L HA -0.187 4.159 4.340 0.009 0.000 0.208 298 L C 2.078 178.969 176.870 0.036 0.000 1.073 298 L CA 1.733 56.607 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 -0.081 119.735 119.800 0.026 0.000 2.124 299 Q HA -0.214 4.131 4.340 0.009 0.000 0.202 299 Q C 2.208 178.214 176.000 0.009 0.000 0.977 299 Q CA 1.861 57.669 55.803 0.009 0.000 0.850 299 Q CB -0.271 28.465 28.738 -0.005 0.000 0.901 299 Q HN 0.675 nan 8.270 nan 0.000 0.429 300 E N 0.427 120.646 120.200 0.032 0.000 2.077 300 E HA -0.124 4.231 4.350 0.009 0.000 0.193 300 E C 1.904 178.477 176.600 -0.044 0.000 0.989 300 E CA 0.992 57.413 56.400 0.035 0.000 0.800 300 E CB -0.074 29.738 29.700 0.188 0.000 0.746 300 E HN 0.338 nan 8.360 nan 0.000 0.452 301 A N 0.898 123.598 122.820 -0.200 0.000 1.930 301 A HA -0.136 4.190 4.320 0.009 0.000 0.217 301 A C 2.144 179.796 177.584 0.113 0.000 1.175 301 A CA 0.937 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 -0.521 120.736 121.223 0.057 0.000 2.093 302 L HA -0.176 4.169 4.340 0.009 0.000 0.208 302 L C 1.950 178.836 176.870 0.026 0.000 1.085 302 L CA 1.257 56.126 54.840 0.048 0.000 0.755 302 L CB -0.578 41.491 42.059 0.018 0.000 0.904 302 L HN 0.285 nan 8.230 nan 0.000 0.435 303 D N -0.152 120.248 120.400 0.000 0.000 2.149 303 D HA -0.186 4.460 4.640 0.009 0.000 0.198 303 D C 2.043 178.258 176.300 -0.142 0.000 0.990 303 D CA 1.374 55.316 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 1.180 121.053 119.950 -0.129 0.000 2.186 304 F HA -0.070 4.460 4.527 0.006 0.000 0.299 304 F C 2.451 178.139 175.800 -0.187 0.000 1.090 304 F CA 0.929 58.826 58.000 -0.172 0.000 1.307 304 F CB -0.427 38.429 39.000 -0.241 0.000 1.019 304 F HN -0.075 nan 8.300 nan 0.000 0.489 305 A N 0.122 122.963 122.820 0.035 0.000 1.898 305 A HA -0.014 4.312 4.320 0.009 0.000 0.216 305 A C 2.562 180.116 177.584 -0.050 0.000 1.181 305 A CA 1.595 53.615 52.037 -0.029 0.000 0.620 305 A CB -1.573 17.426 19.000 -0.002 0.000 0.819 305 A HN 0.381 nan 8.150 nan 0.000 0.442 306 G N -0.501 108.266 108.800 -0.055 0.000 2.450 306 G HA2 -0.189 3.776 3.960 0.009 0.000 0.220 306 G HA3 -0.189 3.776 3.960 0.009 0.000 0.220 306 G C 1.258 176.107 174.900 -0.086 0.000 1.130 306 G CA 0.951 46.007 45.100 -0.074 0.000 0.760 306 G HN 0.476 nan 8.290 nan 0.000 0.557 307 E N 0.284 120.420 120.200 -0.107 0.000 2.482 307 E HA 0.085 4.440 4.350 0.009 0.000 0.196 307 E C 1.961 178.510 176.600 -0.086 0.000 1.047 307 E CA 0.608 56.938 56.400 -0.116 0.000 0.869 307 E CB -0.225 29.370 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 3.673 3.960 0.009 0.000 0.248 308 G HA3 -0.293 3.673 3.960 0.009 0.000 0.248 308 G C 0.884 175.744 174.900 -0.067 0.000 0.991 308 G CA 0.574 45.635 45.100 -0.065 0.000 0.689 308 G HN 0.342 nan 8.290 nan 0.000 0.522 309 L N -0.905 120.278 121.223 -0.068 0.000 2.509 309 L HA 0.300 4.645 4.340 0.009 0.000 0.222 309 L C 0.576 177.363 176.870 -0.137 0.000 1.123 309 L CA 0.415 55.219 54.840 -0.060 0.000 0.856 309 L CB 0.273 42.346 42.059 0.024 0.000 0.985 309 L HN 0.152 nan 8.230 nan 0.000 0.456 310 V N 0.026 119.830 119.914 -0.182 0.000 2.569 310 V HA 0.348 4.474 4.120 0.009 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 1.985 33.436 31.823 -0.620 0.000 1.002 310 V HN -0.007 nan 8.190 nan 0.000 0.424 311 K N 3.333 123.665 120.400 -0.114 0.000 2.535 311 K HA 0.784 5.109 4.320 0.009 0.000 0.253 311 K C -0.083 176.504 176.600 -0.023 0.000 0.953 311 K CA -0.061 56.194 56.287 -0.054 0.000 0.863 311 K CB 1.899 34.379 32.500 -0.034 0.000 1.111 311 K HN 0.903 nan 8.250 nan 0.000 0.431 312 A N 2.076 124.900 122.820 0.007 0.000 2.407 312 A HA 0.257 4.582 4.320 0.009 0.000 0.248 312 A C -0.177 177.501 177.584 0.157 0.000 1.082 312 A CA -0.009 52.089 52.037 0.103 0.000 0.785 312 A CB 0.201 19.265 19.000 0.106 0.000 1.020 312 A HN 0.636 nan 8.150 nan 0.000 0.489 313 T N 4.474 119.227 114.554 0.333 0.000 3.162 313 T HA 0.371 4.726 4.350 0.009 0.000 0.316 313 T C 0.398 174.978 174.700 -0.200 0.000 1.182 313 T CA -0.132 61.960 62.100 -0.015 0.000 1.015 313 T CB -0.871 67.921 68.868 -0.128 0.000 1.089 313 T HN 0.514 nan 8.240 nan 0.000 0.646 314 I N 0.325 120.790 120.570 -0.174 0.000 2.499 314 I HA 0.528 4.704 4.170 0.009 0.000 0.296 314 I C -0.491 175.442 176.117 -0.307 0.000 0.992 314 I CA -0.696 60.496 61.300 -0.181 0.000 1.297 314 I CB 0.955 38.936 38.000 -0.032 0.000 1.410 314 I HN 0.365 nan 8.210 nan 0.000 0.507 315 H N 5.015 124.090 119.070 0.010 0.000 2.658 315 H HA 0.476 5.038 4.556 0.010 0.000 0.337 315 H C -2.434 172.893 175.328 -0.001 0.000 1.009 315 H CA -1.671 54.377 56.048 -0.000 0.000 1.231 315 H CB 1.973 31.728 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 0.152 177.471 177.300 0.033 0.000 1.208 316 P CA -0.066 63.068 63.100 0.058 0.000 0.777 316 P CB 1.210 32.939 31.700 0.047 0.000 0.875 317 G N 0.821 109.623 108.800 0.003 0.000 2.720 317 G HA2 0.426 4.392 3.960 0.009 0.000 0.295 317 G HA3 0.426 4.392 3.960 0.009 0.000 0.295 317 G C -1.441 173.432 174.900 -0.045 0.000 1.437 317 G CA -0.731 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 0.834 121.202 120.400 -0.052 0.000 2.110 318 K HA 0.299 4.625 4.320 0.009 0.000 0.263 318 K C 0.910 177.457 176.600 -0.088 0.000 0.975 318 K CA -0.880 55.373 56.287 -0.058 0.000 0.895 318 K CB 2.481 34.956 32.500 -0.041 0.000 1.060 318 K HN 0.277 nan 8.250 nan 0.000 0.448 319 L N 3.081 124.248 121.223 -0.093 0.000 2.079 319 L HA -0.225 4.121 4.340 0.009 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 -1.883 118.479 120.400 -0.065 0.000 2.224 320 D HA -0.174 4.472 4.640 0.009 0.000 0.205 320 D C 0.967 177.236 176.300 -0.052 0.000 0.965 320 D CA 0.904 54.875 54.000 -0.049 0.000 0.852 320 D CB -0.519 40.262 40.800 -0.032 0.000 0.947 320 D HN 0.410 nan 8.370 nan 0.000 0.494 321 D N 0.484 120.849 120.400 -0.058 0.000 2.338 321 D HA -0.008 4.637 4.640 0.009 0.000 0.239 321 D C 1.893 178.152 176.300 -0.067 0.000 1.095 321 D CA -0.185 53.783 54.000 -0.054 0.000 0.888 321 D CB 0.194 40.965 40.800 -0.048 0.000 0.899 321 D HN 0.171 nan 8.370 nan 0.000 0.525 322 I N 1.764 122.279 120.570 -0.091 0.000 2.194 322 I HA -0.311 3.865 4.170 0.009 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 4.486 4.740 0.009 0.000 0.186 323 N C 1.857 177.350 175.510 -0.029 0.000 1.019 323 N CA 1.546 54.581 53.050 -0.026 0.000 0.856 323 N CB -0.349 38.126 38.487 -0.020 0.000 0.993 323 N HN 0.621 nan 8.380 nan 0.000 0.426 324 Q N 0.841 120.621 119.800 -0.033 0.000 2.084 324 Q HA -0.058 4.287 4.340 0.009 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 0.347 nan 8.270 nan 0.000 0.426 325 I N 0.584 121.130 120.570 -0.040 0.000 2.179 325 I HA -0.333 3.842 4.170 0.009 0.000 0.242 325 I C 2.272 178.369 176.117 -0.034 0.000 1.088 325 I CA 1.041 62.318 61.300 -0.039 0.000 1.357 325 I CB -0.322 37.645 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 4.101 4.340 0.009 0.000 0.208 326 L C 2.181 179.016 176.870 -0.058 0.000 1.073 326 L CA 1.346 56.159 54.840 -0.044 0.000 0.745 326 L CB -0.776 41.267 42.059 -0.027 0.000 0.894 326 L HN 0.302 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 4.417 4.640 0.009 0.000 0.204 327 D C 2.099 178.381 176.300 -0.030 0.000 0.976 327 D CA 1.004 54.983 54.000 -0.034 0.000 0.853 327 D CB -0.040 40.746 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 4.324 4.340 0.009 0.000 0.200 328 Q C 2.075 178.067 176.000 -0.014 0.000 0.964 328 Q CA 0.524 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 0.219 119.799 119.600 -0.033 0.000 2.334 329 M HA -0.073 4.413 4.480 0.009 0.000 0.266 329 M C 1.985 178.254 176.300 -0.051 0.000 1.082 329 M CA 1.049 56.327 55.300 -0.037 0.000 1.141 329 M CB 0.101 32.649 32.600 -0.087 0.000 1.380 329 M HN 0.086 nan 8.290 nan 0.000 0.440 330 R N -0.042 120.410 120.500 -0.081 0.000 2.148 330 R HA 0.044 4.389 4.340 0.009 0.000 0.227 330 R C 1.562 177.867 176.300 0.009 0.000 1.103 330 R CA 1.359 57.425 56.100 -0.057 0.000 0.983 330 R CB -0.640 29.619 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 0.009 0.000 0.210 331 A C 1.483 179.087 177.584 0.034 0.000 1.179 331 A CA 0.322 52.371 52.037 0.019 0.000 0.827 331 A CB -0.153 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 -0.244 108.583 108.800 0.045 0.000 2.221 332 G HA2 -0.294 3.671 3.960 0.009 0.000 0.265 332 G HA3 -0.294 3.671 3.960 0.009 0.000 0.265 332 G C 0.284 175.208 174.900 0.041 0.000 1.041 332 G CA 0.572 45.708 45.100 0.060 0.000 0.807 332 G HN 0.639 nan 8.290 nan 0.000 0.502 333 Q N -0.899 118.917 119.800 0.025 0.000 2.222 333 Q HA 0.402 4.748 4.340 0.009 0.000 0.206 333 Q C 0.873 176.879 176.000 0.011 0.000 0.877 333 Q CA 0.048 55.859 55.803 0.013 0.000 0.958 333 Q CB 0.674 29.413 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 0.151 4.326 4.170 0.009 0.000 0.294 334 I C 0.312 176.458 176.117 0.048 0.000 0.987 334 I CA -0.511 60.813 61.300 0.040 0.000 1.225 334 I CB 1.369 39.400 38.000 0.052 0.000 1.366 334 I HN 0.023 nan 8.210 nan 0.000 0.466 335 E N 6.295 126.543 120.200 0.079 0.000 2.079 335 E HA 0.442 4.798 4.350 0.009 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 0.537 30.304 29.700 0.112 0.000 1.158 335 E HN 0.927 nan 8.360 nan 0.000 0.435 336 G N 3.736 112.445 108.800 -0.152 0.000 2.594 336 G HA2 -0.206 3.759 3.960 0.009 0.000 0.217 336 G HA3 -0.206 3.759 3.960 0.009 0.000 0.217 336 G C -0.813 173.985 174.900 -0.170 0.000 1.163 336 G CA -0.410 44.428 45.100 -0.436 0.000 1.074 336 G HN 0.484 nan 8.290 nan 0.000 0.589 337 R N -0.029 120.416 120.500 -0.093 0.000 2.561 337 R HA 0.762 5.108 4.340 0.009 0.000 0.297 337 R C -0.531 175.794 176.300 0.042 0.000 0.969 337 R CA -0.808 55.320 56.100 0.046 0.000 0.879 337 R CB 0.987 31.364 30.300 0.129 0.000 1.178 337 R HN 0.558 nan 8.270 nan 0.000 0.445 338 I N 4.822 125.433 120.570 0.068 0.000 2.297 338 I HA 0.280 4.456 4.170 0.009 0.000 0.291 338 I C -0.508 175.636 176.117 0.045 0.000 1.033 338 I CA -0.835 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 7.684 127.623 119.914 0.041 0.000 2.370 339 V HA 0.333 4.458 4.120 0.009 0.000 0.283 339 V C 0.273 176.371 176.094 0.007 0.000 1.023 339 V CA -0.690 61.629 62.300 0.033 0.000 0.857 339 V CB 1.565 33.415 31.823 0.046 0.000 0.985 339 V HN 0.485 nan 8.190 nan 0.000 0.443 340 L N 4.754 125.963 121.223 -0.024 0.000 2.367 340 L HA 0.358 4.703 4.340 0.009 0.000 0.275 340 L C 0.564 177.415 176.870 -0.033 0.000 1.129 340 L CA -0.163 54.643 54.840 -0.057 0.000 0.839 340 L CB 0.380 42.361 42.059 -0.130 0.000 1.133 340 L HN 0.570 nan 8.230 nan 0.000 0.453 341 E N 4.345 124.528 120.200 -0.028 0.000 2.313 341 E HA 0.626 4.982 4.350 0.009 0.000 0.272 341 E C -0.441 176.137 176.600 -0.036 0.000 1.038 341 E CA -0.138 56.251 56.400 -0.018 0.000 0.863 341 E CB 2.344 32.042 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 4.486 4.480 0.009 0.000 0.227 342 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 342 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 342 M HN 0.000 nan 8.290 nan 0.000 0.411