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_A 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 0.000 174.690 174.700 -0.017 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 L N 1.126 122.335 121.223 -0.023 0.000 2.626 3 L HA -0.073 4.267 4.340 -0.000 0.000 0.619 3 L C -1.515 175.278 176.870 -0.129 0.000 1.001 3 L CA -0.036 54.730 54.840 -0.124 0.000 1.326 3 L CB -0.759 41.214 42.059 -0.143 0.000 1.890 3 L HN 0.087 nan 8.230 nan 0.000 0.909 4 P HA -0.241 nan 4.420 nan 0.000 0.219 4 P C 1.108 178.360 177.300 -0.081 0.000 1.151 4 P CA 1.884 64.942 63.100 -0.070 0.000 0.850 4 P CB 0.050 31.737 31.700 -0.022 0.000 0.784 5 Q N -3.492 116.228 119.800 -0.133 0.000 2.325 5 Q HA -0.198 4.142 4.340 -0.000 0.000 0.153 5 Q C -0.254 175.704 176.000 -0.069 0.000 0.593 5 Q CA 1.619 57.366 55.803 -0.093 0.000 1.337 5 Q CB -1.637 27.068 28.738 -0.055 0.000 1.265 5 Q HN 0.324 nan 8.270 nan 0.000 0.987 6 T N -0.142 114.379 114.554 -0.055 0.000 2.916 6 T HA 0.757 5.107 4.350 -0.000 0.000 0.305 6 T C -1.112 173.597 174.700 0.015 0.000 1.119 6 T CA -0.095 61.994 62.100 -0.018 0.000 1.008 6 T CB 1.335 70.199 68.868 -0.006 0.000 1.129 6 T HN 0.354 nan 8.240 nan 0.000 0.480 7 M N 1.144 120.772 119.600 0.047 0.000 2.644 7 M HA 0.667 5.147 4.480 -0.000 0.000 0.273 7 M C -1.629 174.716 176.300 0.074 0.000 1.253 7 M CA -1.138 54.224 55.300 0.104 0.000 0.852 7 M CB 2.037 34.761 32.600 0.207 0.000 1.708 7 M HN 0.179 nan 8.290 nan 0.000 0.471 8 K N 1.059 121.503 120.400 0.072 0.000 2.143 8 K HA 0.862 5.182 4.320 -0.000 0.000 0.272 8 K C -0.959 175.672 176.600 0.051 0.000 1.001 8 K CA -0.546 55.767 56.287 0.044 0.000 0.915 8 K CB 1.918 34.434 32.500 0.026 0.000 1.047 8 K HN 0.815 nan 8.250 nan 0.000 0.458 9 A N 0.954 123.797 122.820 0.040 0.000 2.594 9 A HA 0.655 4.975 4.320 -0.000 0.000 0.295 9 A C -1.609 175.998 177.584 0.038 0.000 1.071 9 A CA -0.790 51.279 52.037 0.053 0.000 0.685 9 A CB 1.679 20.716 19.000 0.061 0.000 1.285 9 A HN 0.664 nan 8.150 nan 0.000 0.405 10 A N 1.001 123.861 122.820 0.067 0.000 2.260 10 A HA 0.636 4.956 4.320 -0.000 0.000 0.308 10 A C -0.435 177.162 177.584 0.021 0.000 1.254 10 A CA -0.331 51.739 52.037 0.055 0.000 0.874 10 A CB 0.124 19.179 19.000 0.092 0.000 1.153 10 A HN 1.343 nan 8.150 nan 0.000 0.527 11 V N 3.125 123.019 119.914 -0.033 0.000 2.581 11 V HA 0.394 4.514 4.120 -0.000 0.000 0.303 11 V C -0.088 175.913 176.094 -0.157 0.000 1.041 11 V CA -0.659 61.572 62.300 -0.115 0.000 0.907 11 V CB 1.776 33.563 31.823 -0.061 0.000 0.994 11 V HN 0.581 nan 8.190 nan 0.000 0.442 12 V N 4.821 124.509 119.914 -0.376 0.000 2.350 12 V HA 0.282 4.402 4.120 -0.000 0.000 0.276 12 V C 0.955 176.920 176.094 -0.216 0.000 1.028 12 V CA -0.283 61.797 62.300 -0.366 0.000 0.860 12 V CB 0.756 32.173 31.823 -0.677 0.000 0.990 12 V HN 1.085 nan 8.190 nan 0.000 0.453 13 H N 3.401 122.367 119.070 -0.173 0.000 2.604 13 H HA 0.534 5.090 4.556 -0.000 0.000 0.273 13 H C 0.270 175.489 175.328 -0.182 0.000 0.971 13 H CA 0.539 56.501 56.048 -0.144 0.000 1.249 13 H CB 1.031 30.732 29.762 -0.102 0.000 1.449 13 H HN 0.585 nan 8.280 nan 0.000 0.512 14 A N 0.780 123.135 122.820 -0.776 0.000 2.488 14 A HA 0.452 4.772 4.320 -0.000 0.000 0.298 14 A C -1.670 175.677 177.584 -0.394 0.000 1.044 14 A CA -0.777 50.908 52.037 -0.586 0.000 0.693 14 A CB 0.734 19.436 19.000 -0.498 0.000 1.272 14 A HN 0.272 nan 8.150 nan 0.000 0.402 15 Y N 1.300 121.529 120.300 -0.118 0.000 2.632 15 Y HA 0.311 4.861 4.550 -0.000 0.000 0.329 15 Y C 1.737 177.590 175.900 -0.077 0.000 1.174 15 Y CA 1.609 59.666 58.100 -0.072 0.000 1.469 15 Y CB 0.690 39.131 38.460 -0.031 0.000 1.242 15 Y HN 1.434 nan 8.280 nan 0.000 0.540 16 G N 1.460 110.320 108.800 0.101 0.000 2.284 16 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.247 16 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.247 16 G C 0.266 175.158 174.900 -0.013 0.000 1.012 16 G CA -0.157 44.964 45.100 0.036 0.000 0.618 16 G HN 1.007 nan 8.290 nan 0.000 0.521 17 A N 1.018 123.794 122.820 -0.073 0.000 2.340 17 A HA 0.733 5.053 4.320 -0.000 0.000 0.268 17 A C -1.552 175.987 177.584 -0.074 0.000 1.100 17 A CA -0.777 51.200 52.037 -0.100 0.000 0.803 17 A CB 0.270 19.121 19.000 -0.248 0.000 1.043 17 A HN 0.203 nan 8.150 nan 0.000 0.488 18 P HA 0.240 nan 4.420 nan 0.000 0.267 18 P C -0.652 176.665 177.300 0.028 0.000 1.200 18 P CA -0.154 62.951 63.100 0.009 0.000 0.772 18 P CB 0.247 31.962 31.700 0.024 0.000 0.855 19 L N 3.205 124.434 121.223 0.010 0.000 2.436 19 L HA 0.253 4.593 4.340 -0.000 0.000 0.265 19 L C 1.064 177.955 176.870 0.035 0.000 1.168 19 L CA 0.608 55.458 54.840 0.017 0.000 0.815 19 L CB 0.057 42.117 42.059 0.002 0.000 1.109 19 L HN 0.270 nan 8.230 nan 0.000 0.462 20 R N 2.099 122.621 120.500 0.038 0.000 2.393 20 R HA 0.480 4.820 4.340 -0.000 0.000 0.315 20 R C -1.105 175.191 176.300 -0.008 0.000 0.952 20 R CA -0.921 55.184 56.100 0.007 0.000 0.842 20 R CB 1.239 31.528 30.300 -0.019 0.000 1.163 20 R HN 0.315 nan 8.270 nan 0.000 0.450 21 I N 3.945 124.507 120.570 -0.013 0.000 2.436 21 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 21 I C 0.460 176.569 176.117 -0.013 0.000 1.083 21 I CA 0.453 61.745 61.300 -0.012 0.000 1.372 21 I CB 0.340 38.330 38.000 -0.017 0.000 1.408 21 I HN 0.607 nan 8.210 nan 0.000 0.516 22 E N 4.155 124.351 120.200 -0.008 0.000 2.446 22 E HA 0.508 4.858 4.350 -0.000 0.000 0.276 22 E C -1.178 175.422 176.600 0.001 0.000 0.969 22 E CA -1.086 55.308 56.400 -0.010 0.000 0.800 22 E CB 1.321 31.008 29.700 -0.022 0.000 1.341 22 E HN 0.405 nan 8.360 nan 0.000 0.460 23 E N 1.123 121.322 120.200 -0.000 0.000 2.229 23 E HA 0.334 4.684 4.350 -0.000 0.000 0.283 23 E C -0.640 175.965 176.600 0.007 0.000 1.030 23 E CA -0.681 55.724 56.400 0.008 0.000 0.836 23 E CB 1.366 31.068 29.700 0.004 0.000 1.068 23 E HN 0.426 nan 8.360 nan 0.000 0.401 24 V N 0.758 120.682 119.914 0.016 0.000 3.102 24 V HA 0.532 4.652 4.120 -0.000 0.000 0.312 24 V C -0.578 175.524 176.094 0.013 0.000 1.135 24 V CA -1.245 61.064 62.300 0.014 0.000 1.022 24 V CB 1.753 33.590 31.823 0.022 0.000 1.056 24 V HN 0.541 nan 8.190 nan 0.000 0.436 25 K N 1.406 121.809 120.400 0.005 0.000 2.350 25 K HA 0.482 4.802 4.320 -0.000 0.000 0.279 25 K C -0.622 175.973 176.600 -0.009 0.000 1.027 25 K CA -0.349 55.934 56.287 -0.007 0.000 0.969 25 K CB 1.506 34.001 32.500 -0.009 0.000 0.954 25 K HN 0.608 nan 8.250 nan 0.000 0.474 26 V N 6.087 125.974 119.914 -0.045 0.000 2.470 26 V HA 0.069 4.189 4.120 -0.000 0.000 0.276 26 V C -1.896 174.162 176.094 -0.060 0.000 1.040 26 V CA -1.469 60.780 62.300 -0.084 0.000 1.008 26 V CB 0.407 32.070 31.823 -0.265 0.000 0.990 26 V HN 0.701 nan 8.190 nan 0.000 0.477 27 P HA 0.310 nan 4.420 nan 0.000 0.272 27 P C -0.786 176.512 177.300 -0.004 0.000 1.230 27 P CA -0.332 62.773 63.100 0.008 0.000 0.788 27 P CB 0.584 32.312 31.700 0.045 0.000 0.949 28 L N 2.931 124.158 121.223 0.007 0.000 2.322 28 L HA 0.406 4.745 4.340 -0.000 0.000 0.281 28 L C -2.239 174.650 176.870 0.031 0.000 1.014 28 L CA -2.334 52.511 54.840 0.007 0.000 0.815 28 L CB 1.682 43.740 42.059 -0.002 0.000 1.247 28 L HN 0.186 nan 8.230 nan 0.000 0.421 29 P HA 0.033 nan 4.420 nan 0.000 0.261 29 P C 0.199 177.525 177.300 0.044 0.000 1.203 29 P CA 0.076 63.208 63.100 0.053 0.000 0.767 29 P CB 0.615 32.348 31.700 0.055 0.000 0.785 30 G N 4.991 113.821 108.800 0.049 0.000 2.553 30 G HA2 0.179 4.139 3.960 -0.000 0.000 0.278 30 G HA3 0.179 4.139 3.960 -0.000 0.000 0.278 30 G C -1.618 173.307 174.900 0.041 0.000 1.349 30 G CA -1.250 43.875 45.100 0.041 0.000 1.037 30 G HN 0.228 nan 8.290 nan 0.000 0.508 31 P HA -0.168 nan 4.420 nan 0.000 0.209 31 P C 1.512 178.835 177.300 0.039 0.000 1.080 31 P CA 2.302 65.423 63.100 0.034 0.000 0.971 31 P CB -0.061 31.658 31.700 0.032 0.000 0.768 32 G N -0.853 107.974 108.800 0.045 0.000 3.639 32 G HA2 0.141 4.101 3.960 -0.000 0.000 0.279 32 G HA3 0.141 4.101 3.960 -0.000 0.000 0.279 32 G C -0.117 174.814 174.900 0.052 0.000 1.312 32 G CA -0.078 45.050 45.100 0.046 0.000 1.355 32 G HN 0.329 nan 8.290 nan 0.000 0.595 33 Q N -0.915 118.918 119.800 0.056 0.000 2.528 33 Q HA 0.708 5.048 4.340 -0.000 0.000 0.289 33 Q C -0.871 175.166 176.000 0.062 0.000 1.091 33 Q CA -1.135 54.707 55.803 0.065 0.000 0.797 33 Q CB 2.971 31.763 28.738 0.090 0.000 1.466 33 Q HN 0.200 nan 8.270 nan 0.000 0.436 34 V N -1.754 118.204 119.914 0.072 0.000 3.078 34 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 34 V C -1.633 174.524 176.094 0.104 0.000 1.138 34 V CA -1.063 61.284 62.300 0.079 0.000 1.007 34 V CB 1.924 33.789 31.823 0.071 0.000 1.045 34 V HN 0.626 nan 8.190 nan 0.000 0.432 35 L N 2.841 124.134 121.223 0.117 0.000 2.313 35 L HA 0.819 5.159 4.340 -0.000 0.000 0.283 35 L C -0.538 176.441 176.870 0.182 0.000 1.013 35 L CA -0.170 54.765 54.840 0.157 0.000 0.816 35 L CB 1.637 43.785 42.059 0.148 0.000 1.236 35 L HN 0.694 nan 8.230 nan 0.000 0.419 36 V N 4.869 124.892 119.914 0.182 0.000 2.435 36 V HA 0.417 4.536 4.120 -0.000 0.000 0.290 36 V C -0.055 176.090 176.094 0.085 0.000 1.030 36 V CA -0.888 61.492 62.300 0.133 0.000 0.881 36 V CB 1.544 33.419 31.823 0.088 0.000 0.983 36 V HN 0.704 nan 8.190 nan 0.000 0.445 37 K N 5.243 125.647 120.400 0.006 0.000 2.263 37 K HA 0.347 4.667 4.320 -0.000 0.000 0.282 37 K C -0.415 176.012 176.600 -0.288 0.000 1.089 37 K CA -0.689 55.413 56.287 -0.309 0.000 0.907 37 K CB 0.467 32.844 32.500 -0.205 0.000 1.148 37 K HN 0.481 nan 8.250 nan 0.000 0.470 38 I N 4.172 124.547 120.570 -0.325 0.000 2.668 38 I HA -0.067 4.103 4.170 -0.000 0.000 0.285 38 I C 1.093 177.010 176.117 -0.334 0.000 1.168 38 I CA 0.640 61.777 61.300 -0.271 0.000 1.424 38 I CB 0.871 38.776 38.000 -0.159 0.000 1.377 38 I HN 0.803 nan 8.210 nan 0.000 0.560 39 E N 4.326 124.231 120.200 -0.491 0.000 2.330 39 E HA 0.392 4.742 4.350 -0.000 0.000 0.200 39 E C -0.131 176.274 176.600 -0.325 0.000 0.922 39 E CA 0.315 56.398 56.400 -0.528 0.000 0.935 39 E CB 0.722 29.688 29.700 -1.224 0.000 0.917 39 E HN 0.750 nan 8.360 nan 0.000 0.491 40 A N -0.702 121.944 122.820 -0.290 0.000 2.549 40 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 40 A C -1.064 176.486 177.584 -0.057 0.000 1.061 40 A CA -0.517 51.460 52.037 -0.101 0.000 0.690 40 A CB 2.063 21.065 19.000 0.003 0.000 1.287 40 A HN -0.071 nan 8.150 nan 0.000 0.402 41 S N 0.177 115.870 115.700 -0.011 0.000 2.720 41 S HA 0.602 5.072 4.470 -0.000 0.000 0.278 41 S C 0.026 174.659 174.600 0.055 0.000 1.172 41 S CA 0.138 58.361 58.200 0.038 0.000 1.019 41 S CB 0.942 64.178 63.200 0.059 0.000 1.049 41 S HN 1.711 nan 8.310 nan 0.000 0.483 42 G N 2.179 111.025 108.800 0.077 0.000 2.432 42 G HA2 0.493 4.453 3.960 -0.000 0.000 0.257 42 G HA3 0.493 4.453 3.960 -0.000 0.000 0.257 42 G C -0.547 174.419 174.900 0.109 0.000 1.238 42 G CA -0.306 44.842 45.100 0.079 0.000 0.838 42 G HN 0.664 nan 8.290 nan 0.000 0.547 43 V N 1.919 121.893 119.914 0.099 0.000 2.348 43 V HA 0.247 4.367 4.120 -0.000 0.000 0.270 43 V C 0.361 176.523 176.094 0.114 0.000 1.037 43 V CA -0.856 61.527 62.300 0.139 0.000 0.872 43 V CB 0.621 32.485 31.823 0.069 0.000 1.002 43 V HN 0.840 nan 8.190 nan 0.000 0.464 44 C N 4.185 123.548 119.300 0.105 0.000 2.366 44 C HA 0.442 4.902 4.460 -0.000 0.000 0.345 44 C C 1.866 176.960 174.990 0.173 0.000 1.209 44 C CA -0.347 58.757 59.018 0.145 0.000 2.050 44 C CB 0.722 28.557 27.740 0.158 0.000 2.359 44 C HN 1.057 nan 8.230 nan 0.000 0.527 45 H N 1.383 120.514 119.070 0.102 0.000 2.489 45 H HA -0.067 4.489 4.556 -0.000 0.000 0.293 45 H C 1.903 177.225 175.328 -0.009 0.000 1.066 45 H CA 2.331 58.388 56.048 0.016 0.000 1.305 45 H CB 0.475 30.248 29.762 0.018 0.000 1.386 45 H HN 0.812 nan 8.280 nan 0.000 0.551 46 T N 0.065 114.814 114.554 0.326 0.000 2.833 46 T HA -0.142 4.207 4.350 -0.000 0.000 0.269 46 T C 1.236 176.046 174.700 0.183 0.000 1.054 46 T CA 1.390 63.688 62.100 0.328 0.000 1.135 46 T CB -0.174 68.871 68.868 0.296 0.000 0.869 46 T HN 0.493 nan 8.240 nan 0.000 0.466 47 D N 0.928 121.451 120.400 0.206 0.000 2.178 47 D HA -0.003 4.637 4.640 -0.000 0.000 0.201 47 D C 2.087 178.410 176.300 0.038 0.000 0.980 47 D CA 0.590 54.679 54.000 0.148 0.000 0.842 47 D CB -0.233 40.631 40.800 0.107 0.000 0.948 47 D HN 0.343 nan 8.370 nan 0.000 0.472 48 L N 0.461 121.623 121.223 -0.102 0.000 2.044 48 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 48 L C 2.497 179.257 176.870 -0.183 0.000 1.075 48 L CA 1.033 55.748 54.840 -0.209 0.000 0.747 48 L CB -0.321 41.442 42.059 -0.493 0.000 0.903 48 L HN 0.133 nan 8.230 nan 0.000 0.435 49 H N -0.510 118.473 119.070 -0.145 0.000 2.422 49 H HA -0.114 4.442 4.556 0.000 0.000 0.298 49 H C 2.167 177.191 175.328 -0.507 0.000 1.098 49 H CA 1.398 57.193 56.048 -0.421 0.000 1.315 49 H CB -0.160 29.093 29.762 -0.848 0.000 1.382 49 H HN 0.383 nan 8.280 nan 0.000 0.523 50 A N 0.924 123.631 122.820 -0.188 0.000 1.872 50 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 50 A C 2.659 180.321 177.584 0.131 0.000 1.187 50 A CA 1.385 53.390 52.037 -0.053 0.000 0.614 50 A CB -0.671 18.422 19.000 0.155 0.000 0.826 50 A HN 0.404 nan 8.150 nan 0.000 0.442 51 A N -0.770 122.153 122.820 0.172 0.000 2.015 51 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 51 A C 1.879 179.570 177.584 0.179 0.000 1.163 51 A CA 1.930 54.083 52.037 0.195 0.000 0.646 51 A CB -0.271 18.769 19.000 0.066 0.000 0.806 51 A HN 0.464 nan 8.150 nan 0.000 0.448 52 E N -1.114 119.108 120.200 0.037 0.000 2.400 52 E HA 0.251 4.601 4.350 -0.000 0.000 0.195 52 E C 1.085 177.583 176.600 -0.170 0.000 1.012 52 E CA 0.717 57.113 56.400 -0.007 0.000 0.875 52 E CB -0.143 29.542 29.700 -0.024 0.000 0.859 52 E HN 0.682 nan 8.360 nan 0.000 0.498 53 G N 1.428 109.994 108.800 -0.389 0.000 2.246 53 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 53 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 53 G C 0.469 175.148 174.900 -0.369 0.000 1.055 53 G CA 0.543 45.167 45.100 -0.793 0.000 0.851 53 G HN 0.297 nan 8.290 nan 0.000 0.500 54 D N -1.043 119.220 120.400 -0.229 0.000 2.178 54 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 54 D C 1.254 177.623 176.300 0.115 0.000 0.974 54 D CA 0.722 54.686 54.000 -0.060 0.000 0.841 54 D CB 0.116 40.924 40.800 0.013 0.000 0.953 54 D HN 0.555 nan 8.370 nan 0.000 0.478 55 W N 0.300 121.588 121.300 -0.019 0.000 2.183 55 W HA 0.230 4.890 4.660 0.000 0.000 0.348 55 W C -1.312 175.197 176.519 -0.017 0.000 1.257 55 W CA -2.502 54.831 57.345 -0.020 0.000 1.324 55 W CB -0.997 28.477 29.460 0.023 0.000 1.144 55 W HN -0.158 nan 8.180 nan 0.000 0.622 56 P HA -0.146 nan 4.420 nan 0.000 0.215 56 P C 0.253 177.627 177.300 0.125 0.000 1.153 56 P CA 1.518 64.682 63.100 0.107 0.000 0.853 56 P CB 0.162 31.889 31.700 0.045 0.000 0.788 57 V N 1.004 121.030 119.914 0.185 0.000 2.333 57 V HA 0.154 4.274 4.120 -0.000 0.000 0.274 57 V C 0.378 176.676 176.094 0.340 0.000 1.028 57 V CA -0.538 61.884 62.300 0.204 0.000 0.851 57 V CB 0.944 32.871 31.823 0.174 0.000 1.000 57 V HN -0.000 nan 8.190 nan 0.000 0.456 58 K N 6.417 126.940 120.400 0.205 0.000 2.087 58 K HA 0.490 4.810 4.320 -0.000 0.000 0.255 58 K C -2.514 174.066 176.600 -0.032 0.000 0.988 58 K CA -1.755 54.590 56.287 0.097 0.000 0.915 58 K CB 1.093 33.565 32.500 -0.048 0.000 1.043 58 K HN 0.381 nan 8.250 nan 0.000 0.457 59 P HA 0.176 nan 4.420 nan 0.000 0.282 59 P C -2.633 174.448 177.300 -0.365 0.000 1.274 59 P CA -1.532 61.031 63.100 -0.894 0.000 0.770 59 P CB 0.323 30.827 31.700 -1.993 0.000 0.867 60 P HA 0.083 nan 4.420 nan 0.000 0.264 60 P C -0.158 177.144 177.300 0.003 0.000 1.183 60 P CA 0.586 63.649 63.100 -0.061 0.000 0.763 60 P CB 0.384 32.056 31.700 -0.047 0.000 0.807 61 L N 5.486 126.723 121.223 0.024 0.000 2.325 61 L HA 0.513 4.853 4.340 -0.000 0.000 0.279 61 L C -1.323 175.566 176.870 0.032 0.000 1.054 61 L CA -1.768 53.102 54.840 0.050 0.000 0.804 61 L CB 0.692 42.671 42.059 -0.134 0.000 1.200 61 L HN 0.348 nan 8.230 nan 0.000 0.436 62 P HA 0.564 nan 4.420 nan 0.000 0.281 62 P C -1.305 176.100 177.300 0.175 0.000 1.281 62 P CA -0.344 62.797 63.100 0.069 0.000 0.811 62 P CB 1.441 33.153 31.700 0.019 0.000 1.154 63 F N -2.183 117.736 119.950 -0.051 0.000 2.741 63 F HA 0.598 5.125 4.527 0.000 0.000 0.311 63 F C -1.709 174.072 175.800 -0.031 0.000 1.149 63 F CA -1.289 56.680 58.000 -0.051 0.000 0.930 63 F CB 0.751 39.700 39.000 -0.085 0.000 1.312 63 F HN 0.035 nan 8.300 nan 0.000 0.450 64 I N 4.116 124.677 120.570 -0.016 0.000 2.330 64 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 64 I C -2.222 173.894 176.117 -0.002 0.000 1.001 64 I CA -2.063 59.184 61.300 -0.087 0.000 1.193 64 I CB 1.660 39.679 38.000 0.031 0.000 1.345 64 I HN 0.368 nan 8.210 nan 0.000 0.461 65 P HA 0.318 nan 4.420 nan 0.000 0.289 65 P C -0.164 176.814 177.300 -0.538 0.000 1.299 65 P CA -0.161 62.792 63.100 -0.244 0.000 0.766 65 P CB 0.959 32.395 31.700 -0.441 0.000 1.226 66 G N 0.369 108.944 108.800 -0.375 0.000 3.199 66 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.680 66 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.680 66 G C -0.140 174.807 174.900 0.078 0.000 1.197 66 G CA -0.476 44.502 45.100 -0.202 0.000 1.143 66 G HN 0.886 nan 8.290 nan 0.000 0.492 67 H N 0.308 119.507 119.070 0.215 0.000 2.510 67 H HA 0.419 4.975 4.556 0.000 0.000 0.266 67 H C 0.188 175.659 175.328 0.238 0.000 1.146 67 H CA 0.000 56.209 56.048 0.269 0.000 0.993 67 H CB 0.817 30.833 29.762 0.423 0.000 1.727 67 H HN 0.546 nan 8.280 nan 0.000 0.590 68 E N 1.186 121.420 120.200 0.057 0.000 2.968 68 E HA 0.197 4.546 4.350 -0.000 0.000 0.202 68 E C 0.324 176.982 176.600 0.097 0.000 0.979 68 E CA -0.489 55.967 56.400 0.094 0.000 1.192 68 E CB 1.112 30.846 29.700 0.056 0.000 1.059 68 E HN 0.477 nan 8.360 nan 0.000 0.470 69 G N 0.940 109.805 108.800 0.109 0.000 2.380 69 G HA2 0.337 4.297 3.960 -0.000 0.000 0.262 69 G HA3 0.337 4.297 3.960 -0.000 0.000 0.262 69 G C -0.444 174.485 174.900 0.049 0.000 1.243 69 G CA -0.031 45.114 45.100 0.076 0.000 0.865 69 G HN 0.041 nan 8.290 nan 0.000 0.513 70 V N 1.919 121.822 119.914 -0.018 0.000 2.789 70 V HA 0.972 5.092 4.120 -0.000 0.000 0.311 70 V C 0.529 176.427 176.094 -0.328 0.000 1.073 70 V CA 0.719 62.998 62.300 -0.035 0.000 0.921 70 V CB 1.910 33.796 31.823 0.105 0.000 1.009 70 V HN 1.355 nan 8.190 nan 0.000 0.426 71 G N 3.680 112.286 108.800 -0.323 0.000 2.364 71 G HA2 0.361 4.321 3.960 -0.000 0.000 0.286 71 G HA3 0.361 4.321 3.960 -0.000 0.000 0.286 71 G C -2.073 172.656 174.900 -0.285 0.000 1.241 71 G CA -0.542 44.142 45.100 -0.694 0.000 0.887 71 G HN 0.459 nan 8.290 nan 0.000 0.484 72 Y N -0.376 119.908 120.300 -0.027 0.000 2.361 72 Y HA 0.537 5.086 4.550 -0.000 0.000 0.332 72 Y C 0.725 176.666 175.900 0.067 0.000 1.101 72 Y CA -0.799 57.359 58.100 0.096 0.000 1.137 72 Y CB 2.138 40.660 38.460 0.104 0.000 1.207 72 Y HN 0.237 nan 8.280 nan 0.000 0.463 73 V N 3.219 123.284 119.914 0.252 0.000 2.479 73 V HA 0.074 4.194 4.120 -0.000 0.000 0.281 73 V C 0.709 176.907 176.094 0.174 0.000 1.031 73 V CA 0.683 63.086 62.300 0.172 0.000 1.038 73 V CB 0.421 32.323 31.823 0.132 0.000 0.981 73 V HN 1.078 nan 8.190 nan 0.000 0.478 74 A N 4.354 127.278 122.820 0.173 0.000 2.115 74 A HA 0.757 5.077 4.320 -0.000 0.000 0.211 74 A C 0.939 178.595 177.584 0.120 0.000 1.169 74 A CA 0.774 52.913 52.037 0.171 0.000 0.787 74 A CB 0.276 19.442 19.000 0.277 0.000 0.858 74 A HN 1.217 nan 8.150 nan 0.000 0.474 75 A N -1.063 121.821 122.820 0.106 0.000 2.577 75 A HA 0.578 4.898 4.320 -0.000 0.000 0.297 75 A C -1.384 176.241 177.584 0.068 0.000 1.060 75 A CA -0.320 51.761 52.037 0.072 0.000 0.697 75 A CB 0.998 20.030 19.000 0.055 0.000 1.281 75 A HN 0.445 nan 8.150 nan 0.000 0.402 76 V N 1.524 121.470 119.914 0.053 0.000 2.495 76 V HA 0.718 4.837 4.120 -0.000 0.000 0.298 76 V C 1.024 177.142 176.094 0.040 0.000 1.031 76 V CA 0.036 62.365 62.300 0.049 0.000 0.871 76 V CB 1.717 33.566 31.823 0.044 0.000 0.988 76 V HN 1.356 nan 8.190 nan 0.000 0.432 77 G N 2.445 111.270 108.800 0.042 0.000 2.580 77 G HA2 0.443 4.403 3.960 -0.000 0.000 0.278 77 G HA3 0.443 4.403 3.960 -0.000 0.000 0.278 77 G C 0.241 175.159 174.900 0.031 0.000 1.212 77 G CA -0.119 45.003 45.100 0.037 0.000 0.939 77 G HN 0.932 nan 8.290 nan 0.000 0.513 78 S N -1.066 114.650 115.700 0.027 0.000 2.549 78 S HA 0.451 4.921 4.470 -0.000 0.000 0.279 78 S C 1.288 175.902 174.600 0.024 0.000 1.321 78 S CA 0.395 58.610 58.200 0.024 0.000 1.054 78 S CB 1.083 64.296 63.200 0.021 0.000 0.899 78 S HN 2.361 nan 8.310 nan 0.000 0.497 79 G N 1.124 109.937 108.800 0.022 0.000 2.176 79 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 79 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 79 G C -0.001 174.911 174.900 0.021 0.000 0.979 79 G CA -0.098 45.015 45.100 0.021 0.000 0.641 79 G HN 1.121 nan 8.290 nan 0.000 0.530 80 V N 0.816 120.744 119.914 0.023 0.000 2.530 80 V HA 0.611 4.731 4.120 -0.000 0.000 0.282 80 V C 1.263 177.367 176.094 0.018 0.000 1.048 80 V CA 1.258 63.572 62.300 0.023 0.000 0.997 80 V CB 1.406 33.246 31.823 0.028 0.000 0.987 80 V HN 0.449 nan 8.190 nan 0.000 0.477 81 T N 3.533 118.095 114.554 0.012 0.000 3.010 81 T HA 0.063 4.413 4.350 -0.000 0.000 0.252 81 T C 1.728 176.430 174.700 0.003 0.000 0.963 81 T CA 0.248 62.353 62.100 0.008 0.000 0.952 81 T CB 0.076 68.947 68.868 0.004 0.000 1.182 81 T HN 0.593 nan 8.240 nan 0.000 0.495 82 R N 1.070 121.568 120.500 -0.003 0.000 2.120 82 R HA 0.029 4.369 4.340 -0.000 0.000 0.234 82 R C 0.805 177.106 176.300 0.001 0.000 1.123 82 R CA 1.654 57.747 56.100 -0.011 0.000 0.975 82 R CB -0.030 30.253 30.300 -0.029 0.000 0.866 82 R HN 0.436 nan 8.270 nan 0.000 0.446 83 V N -2.343 117.579 119.914 0.013 0.000 3.141 83 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 83 V C -1.504 174.611 176.094 0.034 0.000 1.157 83 V CA -1.178 61.138 62.300 0.027 0.000 1.041 83 V CB 2.102 33.947 31.823 0.036 0.000 1.071 83 V HN 0.259 nan 8.190 nan 0.000 0.441 84 K N -0.223 120.204 120.400 0.045 0.000 2.509 84 K HA 0.579 4.899 4.320 -0.000 0.000 0.266 84 K C -0.599 176.039 176.600 0.064 0.000 0.987 84 K CA -0.696 55.619 56.287 0.047 0.000 0.868 84 K CB 2.387 34.910 32.500 0.037 0.000 1.421 84 K HN 0.881 nan 8.250 nan 0.000 0.444 85 E N -0.045 120.192 120.200 0.061 0.000 2.568 85 E HA -0.007 4.343 4.350 -0.000 0.000 0.262 85 E C 0.608 177.257 176.600 0.082 0.000 0.961 85 E CA 1.966 58.410 56.400 0.072 0.000 0.945 85 E CB -0.082 29.650 29.700 0.053 0.000 0.924 85 E HN 0.836 nan 8.360 nan 0.000 0.467 86 G N 3.855 112.726 108.800 0.117 0.000 2.217 86 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 86 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 86 G C -0.192 174.856 174.900 0.247 0.000 0.990 86 G CA 0.158 45.344 45.100 0.142 0.000 0.627 86 G HN 0.658 nan 8.290 nan 0.000 0.522 87 D N 0.937 121.450 120.400 0.188 0.000 2.414 87 D HA 0.388 5.028 4.640 -0.000 0.000 0.242 87 D C 1.015 177.442 176.300 0.212 0.000 1.129 87 D CA 0.118 54.218 54.000 0.167 0.000 0.885 87 D CB 0.449 41.311 40.800 0.103 0.000 1.198 87 D HN 0.380 nan 8.370 nan 0.000 0.437 88 R N 1.048 121.642 120.500 0.156 0.000 2.216 88 R HA 0.477 4.817 4.340 -0.000 0.000 0.332 88 R C -0.441 175.918 176.300 0.099 0.000 1.056 88 R CA -0.385 55.782 56.100 0.112 0.000 0.901 88 R CB 1.028 31.301 30.300 -0.046 0.000 1.039 88 R HN 0.123 nan 8.270 nan 0.000 0.456 89 V N 1.620 121.607 119.914 0.122 0.000 3.114 89 V HA 0.785 4.905 4.120 -0.000 0.000 0.308 89 V C -0.526 175.625 176.094 0.094 0.000 1.168 89 V CA -0.595 61.760 62.300 0.093 0.000 1.015 89 V CB 2.541 34.412 31.823 0.080 0.000 1.050 89 V HN 0.866 nan 8.190 nan 0.000 0.433 90 G N 2.843 111.697 108.800 0.089 0.000 2.524 90 G HA2 0.690 4.649 3.960 -0.000 0.000 0.310 90 G HA3 0.690 4.649 3.960 -0.000 0.000 0.310 90 G C -1.727 173.237 174.900 0.106 0.000 1.279 90 G CA -0.580 44.578 45.100 0.097 0.000 0.974 90 G HN 0.528 nan 8.290 nan 0.000 0.484 91 I N 3.333 123.978 120.570 0.126 0.000 2.330 91 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 91 I C -1.867 174.381 176.117 0.217 0.000 1.025 91 I CA -2.134 59.260 61.300 0.157 0.000 1.197 91 I CB 1.836 39.943 38.000 0.179 0.000 1.358 91 I HN 0.258 nan 8.210 nan 0.000 0.467 92 P HA -0.008 nan 4.420 nan 0.000 0.306 92 P C 0.786 178.318 177.300 0.386 0.000 1.309 92 P CA -0.479 62.808 63.100 0.311 0.000 0.759 92 P CB 1.121 32.974 31.700 0.255 0.000 1.314 93 W N 0.531 121.952 121.300 0.202 0.000 2.335 93 W HA -0.116 4.544 4.660 -0.000 0.000 0.311 93 W C 0.336 176.907 176.519 0.086 0.000 1.213 93 W CA 0.662 58.047 57.345 0.066 0.000 1.274 93 W CB -0.481 28.918 29.460 -0.102 0.000 1.148 93 W HN 0.057 nan 8.180 nan 0.000 0.498 94 L N 2.158 123.487 121.223 0.178 0.000 2.401 94 L HA -0.010 4.330 4.340 -0.000 0.000 0.283 94 L C 0.795 177.690 176.870 0.042 0.000 1.151 94 L CA 0.066 54.926 54.840 0.034 0.000 0.942 94 L CB -0.373 41.770 42.059 0.139 0.000 1.283 94 L HN 0.111 nan 8.230 nan 0.000 0.442 95 Y N 3.265 123.467 120.300 -0.163 0.000 2.200 95 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 95 Y C 1.147 176.920 175.900 -0.211 0.000 1.137 95 Y CA 1.559 59.590 58.100 -0.114 0.000 1.163 95 Y CB 0.361 38.735 38.460 -0.144 0.000 0.988 95 Y HN 0.609 nan 8.280 nan 0.000 0.518 96 T N -1.053 113.297 114.554 -0.341 0.000 2.739 96 T HA 0.694 5.044 4.350 -0.000 0.000 0.303 96 T C -2.052 172.180 174.700 -0.780 0.000 1.389 96 T CA -0.232 61.352 62.100 -0.859 0.000 1.001 96 T CB 1.043 69.732 68.868 -0.299 0.000 1.436 96 T HN 0.398 nan 8.240 nan 0.000 0.500 97 A N -0.067 122.251 122.820 -0.837 0.000 2.610 97 A HA 0.565 4.885 4.320 -0.000 0.000 0.291 97 A C 1.461 178.994 177.584 -0.084 0.000 1.086 97 A CA -0.077 51.781 52.037 -0.298 0.000 0.677 97 A CB 0.020 18.942 19.000 -0.130 0.000 1.278 97 A HN 1.625 nan 8.150 nan 0.000 0.414 98 C N -0.686 118.622 119.300 0.012 0.000 2.435 98 C HA 0.433 4.893 4.460 -0.000 0.000 0.279 98 C C 2.069 177.117 174.990 0.097 0.000 1.321 98 C CA 1.046 60.095 59.018 0.051 0.000 1.752 98 C CB -1.040 26.728 27.740 0.046 0.000 1.959 98 C HN 2.740 nan 8.230 nan 0.000 0.500 99 G N -0.091 108.790 108.800 0.134 0.000 2.179 99 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 99 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 99 G C 0.455 175.409 174.900 0.090 0.000 0.977 99 G CA 0.630 45.814 45.100 0.139 0.000 0.641 99 G HN 1.709 nan 8.290 nan 0.000 0.533 100 C N -0.877 118.467 119.300 0.073 0.000 3.489 100 C HA 0.701 5.161 4.460 -0.000 0.000 0.264 100 C C 1.428 176.439 174.990 0.035 0.000 2.026 100 C CA -0.746 58.301 59.018 0.049 0.000 1.705 100 C CB -1.427 26.336 27.740 0.039 0.000 3.389 100 C HN 1.298 nan 8.230 nan 0.000 0.459 101 C N -0.055 119.270 119.300 0.042 0.000 2.328 101 C HA 0.572 5.032 4.460 -0.000 0.000 0.378 101 C C 1.857 176.824 174.990 -0.039 0.000 1.249 101 C CA -0.063 58.960 59.018 0.007 0.000 2.204 101 C CB 0.632 28.394 27.740 0.038 0.000 2.218 101 C HN 0.622 nan 8.230 nan 0.000 0.564 102 E N 0.215 120.321 120.200 -0.157 0.000 2.086 102 E HA -0.279 4.071 4.350 -0.000 0.000 0.205 102 E C 2.019 178.501 176.600 -0.196 0.000 1.027 102 E CA 2.488 58.738 56.400 -0.251 0.000 0.830 102 E CB -0.324 29.081 29.700 -0.491 0.000 0.751 102 E HN 0.750 nan 8.360 nan 0.000 0.456 103 H N -0.328 118.798 119.070 0.094 0.000 2.326 103 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 103 H C 2.499 177.941 175.328 0.190 0.000 1.081 103 H CA 1.122 57.269 56.048 0.166 0.000 1.334 103 H CB -0.811 29.044 29.762 0.155 0.000 1.385 103 H HN 0.279 nan 8.280 nan 0.000 0.504 104 C N 0.992 120.432 119.300 0.233 0.000 2.425 104 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 104 C C 2.998 178.066 174.990 0.129 0.000 1.280 104 C CA 0.535 59.661 59.018 0.180 0.000 1.744 104 C CB -1.112 26.719 27.740 0.151 0.000 1.989 104 C HN 0.397 nan 8.230 nan 0.000 0.491 105 L N 0.544 121.825 121.223 0.097 0.000 2.478 105 L HA -0.019 4.321 4.340 -0.000 0.000 0.223 105 L C 2.071 178.990 176.870 0.082 0.000 1.140 105 L CA 1.493 56.374 54.840 0.069 0.000 0.842 105 L CB -0.566 41.517 42.059 0.040 0.000 0.953 105 L HN 0.508 nan 8.230 nan 0.000 0.452 106 T N -4.141 110.492 114.554 0.132 0.000 3.214 106 T HA 0.365 4.715 4.350 -0.000 0.000 0.264 106 T C 1.202 176.026 174.700 0.206 0.000 1.012 106 T CA 0.225 62.429 62.100 0.173 0.000 0.901 106 T CB 0.646 69.640 68.868 0.209 0.000 1.070 106 T HN 0.348 nan 8.240 nan 0.000 0.561 107 G N 0.840 109.705 108.800 0.109 0.000 2.143 107 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 107 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 107 G C -0.112 174.651 174.900 -0.228 0.000 0.991 107 G CA -0.146 44.927 45.100 -0.045 0.000 0.689 107 G HN 0.616 nan 8.290 nan 0.000 0.522 108 W N 1.022 122.375 121.300 0.089 0.000 1.658 108 W HA 0.391 5.051 4.660 -0.000 0.000 0.325 108 W C 1.514 178.105 176.519 0.120 0.000 0.833 108 W CA 0.003 57.406 57.345 0.097 0.000 2.665 108 W CB 0.337 29.870 29.460 0.121 0.000 1.615 108 W HN 0.386 nan 8.180 nan 0.000 0.589 109 E N -1.495 118.837 120.200 0.220 0.000 2.331 109 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 109 E C 1.392 178.105 176.600 0.188 0.000 1.008 109 E CA 1.407 57.939 56.400 0.220 0.000 0.843 109 E CB -0.395 29.447 29.700 0.236 0.000 0.761 109 E HN 0.091 nan 8.360 nan 0.000 0.507 110 T N 1.290 115.957 114.554 0.188 0.000 2.881 110 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 110 T C 1.579 176.367 174.700 0.146 0.000 1.068 110 T CA 0.879 63.082 62.100 0.172 0.000 1.131 110 T CB -0.095 68.876 68.868 0.171 0.000 0.871 110 T HN 0.209 nan 8.240 nan 0.000 0.479 111 L N 0.276 121.580 121.223 0.134 0.000 2.628 111 L HA 0.308 4.648 4.340 -0.000 0.000 0.229 111 L C 1.074 177.862 176.870 -0.136 0.000 1.137 111 L CA -0.625 54.160 54.840 -0.093 0.000 0.909 111 L CB -0.098 41.745 42.059 -0.360 0.000 1.137 111 L HN 0.231 nan 8.230 nan 0.000 0.470 112 C N 1.458 120.788 119.300 0.051 0.000 2.633 112 C HA -0.017 4.443 4.460 -0.000 0.000 0.415 112 C C 1.839 176.854 174.990 0.042 0.000 1.393 112 C CA -0.099 58.981 59.018 0.103 0.000 1.700 112 C CB 0.053 27.851 27.740 0.098 0.000 2.541 112 C HN 0.547 nan 8.230 nan 0.000 0.603 113 E N 2.163 122.404 120.200 0.067 0.000 2.427 113 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 113 E C 1.480 178.088 176.600 0.014 0.000 1.028 113 E CA 0.704 57.123 56.400 0.031 0.000 0.864 113 E CB 0.146 29.875 29.700 0.048 0.000 0.813 113 E HN 0.754 nan 8.360 nan 0.000 0.514 114 S N 1.216 116.926 115.700 0.016 0.000 2.582 114 S HA 0.011 4.481 4.470 -0.000 0.000 0.234 114 S C 0.336 174.915 174.600 -0.035 0.000 0.961 114 S CA -0.288 57.910 58.200 -0.003 0.000 0.953 114 S CB -0.035 63.171 63.200 0.009 0.000 0.800 114 S HN 0.291 nan 8.310 nan 0.000 0.471 115 Q N 0.691 120.460 119.800 -0.052 0.000 2.396 115 Q HA 0.449 4.789 4.340 -0.000 0.000 0.221 115 Q C -0.523 175.409 176.000 -0.114 0.000 1.025 115 Q CA -0.538 55.204 55.803 -0.100 0.000 0.946 115 Q CB 0.500 29.176 28.738 -0.103 0.000 1.224 115 Q HN -0.006 nan 8.270 nan 0.000 0.539 116 Q N 0.684 120.405 119.800 -0.132 0.000 2.387 116 Q HA 0.444 4.784 4.340 -0.000 0.000 0.273 116 Q C -1.390 174.437 176.000 -0.288 0.000 1.089 116 Q CA -0.737 54.963 55.803 -0.172 0.000 0.824 116 Q CB 2.229 30.887 28.738 -0.133 0.000 1.367 116 Q HN 0.739 nan 8.270 nan 0.000 0.443 117 N N -0.249 118.181 118.700 -0.450 0.000 2.399 117 N HA 0.331 5.071 4.740 -0.000 0.000 0.280 117 N C -1.218 174.000 175.510 -0.486 0.000 1.008 117 N CA -0.351 52.212 53.050 -0.811 0.000 0.894 117 N CB 1.524 39.021 38.487 -1.649 0.000 1.273 117 N HN 0.254 nan 8.380 nan 0.000 0.486 118 T N 1.204 115.618 114.554 -0.233 0.000 2.867 118 T HA 0.258 4.608 4.350 -0.000 0.000 0.297 118 T C 1.382 176.185 174.700 0.172 0.000 0.989 118 T CA 0.782 62.907 62.100 0.042 0.000 1.159 118 T CB 0.341 69.370 68.868 0.269 0.000 0.928 118 T HN 0.842 nan 8.240 nan 0.000 0.538 119 G N 1.719 110.622 108.800 0.172 0.000 2.176 119 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 119 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 119 G C 0.044 175.150 174.900 0.344 0.000 1.024 119 G CA 0.779 46.059 45.100 0.301 0.000 0.755 119 G HN 0.832 nan 8.290 nan 0.000 0.507 120 Y N -0.892 119.357 120.300 -0.084 0.000 3.315 120 Y HA 0.220 4.770 4.550 -0.000 0.000 0.189 120 Y C 2.247 177.913 175.900 -0.390 0.000 0.984 120 Y CA 1.375 59.288 58.100 -0.312 0.000 1.679 120 Y CB -0.150 38.209 38.460 -0.169 0.000 1.450 120 Y HN 0.565 nan 8.280 nan 0.000 0.351 121 S N -0.600 115.046 115.700 -0.091 0.000 2.523 121 S HA 0.427 4.897 4.470 -0.000 0.000 0.217 121 S C -0.294 174.202 174.600 -0.173 0.000 0.996 121 S CA 0.043 58.167 58.200 -0.128 0.000 0.921 121 S CB 0.581 63.724 63.200 -0.095 0.000 0.829 121 S HN -0.016 nan 8.310 nan 0.000 0.495 122 V N 2.213 122.007 119.914 -0.200 0.000 3.049 122 V HA 0.415 4.535 4.120 -0.000 0.000 0.309 122 V C -1.128 174.900 176.094 -0.110 0.000 1.148 122 V CA -1.216 60.937 62.300 -0.246 0.000 0.990 122 V CB 2.116 33.590 31.823 -0.582 0.000 1.039 122 V HN 0.282 nan 8.190 nan 0.000 0.430 123 N N 1.761 120.433 118.700 -0.046 0.000 2.479 123 N HA 0.369 5.109 4.740 -0.000 0.000 0.257 123 N C 0.262 175.814 175.510 0.070 0.000 1.232 123 N CA 0.636 53.720 53.050 0.056 0.000 0.920 123 N CB 1.609 40.132 38.487 0.060 0.000 1.105 123 N HN 0.953 nan 8.380 nan 0.000 0.444 124 G N -0.442 108.426 108.800 0.113 0.000 3.122 124 G HA2 0.431 4.391 3.960 -0.000 0.000 0.180 124 G HA3 0.431 4.391 3.960 -0.000 0.000 0.180 124 G C 0.758 175.737 174.900 0.131 0.000 1.279 124 G CA -0.233 44.946 45.100 0.132 0.000 0.987 124 G HN 0.465 nan 8.290 nan 0.000 0.589 125 G N -1.431 107.454 108.800 0.143 0.000 2.848 125 G HA2 0.036 3.996 3.960 -0.000 0.000 0.208 125 G HA3 0.036 3.996 3.960 -0.000 0.000 0.208 125 G C 0.263 175.320 174.900 0.261 0.000 1.152 125 G CA -0.174 45.026 45.100 0.167 0.000 0.789 125 G HN 0.465 nan 8.290 nan 0.000 0.531 126 Y N 1.121 121.442 120.300 0.034 0.000 3.040 126 Y HA 0.437 4.987 4.550 0.000 0.000 0.392 126 Y C 0.992 176.894 175.900 0.003 0.000 1.105 126 Y CA -0.516 57.587 58.100 0.005 0.000 1.950 126 Y CB -0.163 38.293 38.460 -0.008 0.000 2.014 126 Y HN 0.295 nan 8.280 nan 0.000 0.433 127 A N -0.149 122.756 122.820 0.142 0.000 2.564 127 A HA 0.328 4.648 4.320 -0.000 0.000 0.291 127 A C 0.207 177.814 177.584 0.037 0.000 1.102 127 A CA -0.818 51.274 52.037 0.091 0.000 0.660 127 A CB 1.012 20.081 19.000 0.114 0.000 1.283 127 A HN 0.408 nan 8.150 nan 0.000 0.430 128 E N -1.010 119.215 120.200 0.042 0.000 2.216 128 E HA 0.060 4.410 4.350 -0.000 0.000 0.192 128 E C -0.826 175.578 176.600 -0.327 0.000 0.988 128 E CA 1.166 57.510 56.400 -0.093 0.000 0.834 128 E CB 0.072 29.782 29.700 0.016 0.000 0.772 128 E HN 0.514 nan 8.360 nan 0.000 0.479 129 Y N -0.789 119.533 120.300 0.037 0.000 2.553 129 Y HA 0.438 4.988 4.550 -0.000 0.000 0.347 129 Y C -0.487 175.449 175.900 0.061 0.000 1.019 129 Y CA -1.100 57.027 58.100 0.045 0.000 1.032 129 Y CB 2.009 40.495 38.460 0.043 0.000 1.284 129 Y HN -0.358 nan 8.280 nan 0.000 0.466 130 V N 3.418 123.462 119.914 0.217 0.000 2.808 130 V HA 0.386 4.506 4.120 -0.000 0.000 0.308 130 V C -0.554 175.656 176.094 0.193 0.000 1.099 130 V CA -1.031 61.378 62.300 0.182 0.000 0.920 130 V CB 2.225 34.142 31.823 0.157 0.000 1.014 130 V HN 0.618 nan 8.190 nan 0.000 0.425 131 L N 3.365 124.704 121.223 0.193 0.000 2.418 131 L HA 0.827 5.166 4.340 -0.000 0.000 0.265 131 L C 0.379 177.430 176.870 0.301 0.000 1.143 131 L CA 0.088 55.052 54.840 0.207 0.000 0.809 131 L CB 1.514 43.683 42.059 0.184 0.000 1.124 131 L HN 0.906 nan 8.230 nan 0.000 0.456 132 A N 1.597 124.550 122.820 0.221 0.000 2.610 132 A HA 0.413 4.733 4.320 -0.000 0.000 0.291 132 A C -1.702 175.828 177.584 -0.091 0.000 1.086 132 A CA -0.624 51.459 52.037 0.077 0.000 0.677 132 A CB 1.647 20.676 19.000 0.049 0.000 1.278 132 A HN 0.585 nan 8.150 nan 0.000 0.414 133 D N 1.202 121.354 120.400 -0.412 0.000 2.313 133 D HA 0.442 5.082 4.640 -0.000 0.000 0.239 133 D C -1.747 174.511 176.300 -0.070 0.000 1.142 133 D CA -1.827 52.050 54.000 -0.205 0.000 0.847 133 D CB 1.487 42.117 40.800 -0.283 0.000 1.082 133 D HN 0.064 nan 8.370 nan 0.000 0.480 134 P HA -0.120 nan 4.420 nan 0.000 0.217 134 P C 0.766 178.051 177.300 -0.024 0.000 1.148 134 P CA 0.806 63.905 63.100 -0.001 0.000 0.828 134 P CB 0.302 32.009 31.700 0.010 0.000 0.783 135 N N -2.084 116.605 118.700 -0.020 0.000 2.512 135 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 135 N C 0.660 175.883 175.510 -0.479 0.000 1.073 135 N CA 1.041 53.978 53.050 -0.187 0.000 0.911 135 N CB -0.287 38.103 38.487 -0.161 0.000 0.964 135 N HN 0.359 nan 8.380 nan 0.000 0.447 136 Y N -0.917 119.334 120.300 -0.082 0.000 2.527 136 Y HA 0.298 4.848 4.550 -0.000 0.000 0.247 136 Y C 0.638 176.510 175.900 -0.047 0.000 1.138 136 Y CA -0.465 57.595 58.100 -0.066 0.000 1.228 136 Y CB 0.411 38.812 38.460 -0.098 0.000 1.252 136 Y HN -0.267 nan 8.280 nan 0.000 0.531 137 V N 1.083 121.022 119.914 0.041 0.000 2.811 137 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 137 V C 0.732 176.850 176.094 0.040 0.000 1.063 137 V CA -0.126 62.201 62.300 0.044 0.000 1.088 137 V CB 0.850 32.690 31.823 0.028 0.000 0.982 137 V HN 0.352 nan 8.190 nan 0.000 0.485 138 G N 5.491 114.328 108.800 0.062 0.000 2.353 138 G HA2 0.499 4.459 3.960 -0.000 0.000 0.284 138 G HA3 0.499 4.459 3.960 -0.000 0.000 0.284 138 G C -0.775 174.151 174.900 0.044 0.000 1.172 138 G CA -0.560 44.573 45.100 0.054 0.000 0.854 138 G HN 0.581 nan 8.290 nan 0.000 0.485 139 I N 2.627 123.213 120.570 0.026 0.000 2.291 139 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 139 I C 0.625 176.752 176.117 0.016 0.000 1.064 139 I CA -0.156 61.156 61.300 0.020 0.000 1.269 139 I CB 1.015 39.018 38.000 0.006 0.000 1.418 139 I HN 0.243 nan 8.210 nan 0.000 0.485 140 L N 8.597 129.830 121.223 0.017 0.000 2.426 140 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 140 L C -1.787 175.063 176.870 -0.034 0.000 1.169 140 L CA -1.733 53.104 54.840 -0.004 0.000 0.836 140 L CB -0.133 41.919 42.059 -0.012 0.000 1.112 140 L HN 0.384 nan 8.230 nan 0.000 0.465 141 P HA 0.104 nan 4.420 nan 0.000 0.271 141 P C -0.317 176.935 177.300 -0.081 0.000 1.216 141 P CA -0.359 62.709 63.100 -0.053 0.000 0.771 141 P CB 0.954 32.625 31.700 -0.048 0.000 0.864 142 K N 1.961 122.318 120.400 -0.073 0.000 2.211 142 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 142 K C 1.470 178.011 176.600 -0.099 0.000 1.050 142 K CA 1.239 57.474 56.287 -0.087 0.000 0.945 142 K CB -0.174 32.293 32.500 -0.055 0.000 0.732 142 K HN 0.546 nan 8.250 nan 0.000 0.451 143 N N 0.384 119.035 118.700 -0.082 0.000 2.398 143 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 143 N C -0.090 175.369 175.510 -0.084 0.000 1.122 143 N CA 0.186 53.190 53.050 -0.076 0.000 0.866 143 N CB 0.268 38.719 38.487 -0.059 0.000 0.970 143 N HN -0.150 nan 8.380 nan 0.000 0.462 144 V N 1.192 121.044 119.914 -0.103 0.000 2.459 144 V HA 0.232 4.352 4.120 -0.000 0.000 0.295 144 V C 0.208 176.211 176.094 -0.152 0.000 1.029 144 V CA -1.004 61.238 62.300 -0.097 0.000 0.874 144 V CB 1.947 33.729 31.823 -0.068 0.000 0.985 144 V HN 0.094 nan 8.190 nan 0.000 0.438 145 E N 2.880 123.007 120.200 -0.121 0.000 2.383 145 E HA 0.203 4.553 4.350 -0.000 0.000 0.264 145 E C 0.386 176.936 176.600 -0.084 0.000 1.050 145 E CA -0.114 56.197 56.400 -0.149 0.000 0.896 145 E CB 0.848 30.514 29.700 -0.057 0.000 0.982 145 E HN 0.570 nan 8.360 nan 0.000 0.424 146 F N 1.460 121.377 119.950 -0.054 0.000 2.045 146 F HA -0.365 4.162 4.527 -0.000 0.000 0.297 146 F C 2.465 178.246 175.800 -0.033 0.000 1.114 146 F CA 1.536 59.497 58.000 -0.065 0.000 1.207 146 F CB -0.362 38.580 39.000 -0.096 0.000 0.964 146 F HN 0.608 nan 8.300 nan 0.000 0.486 147 A N -0.784 122.151 122.820 0.193 0.000 1.940 147 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 147 A C 2.061 179.688 177.584 0.072 0.000 1.176 147 A CA 2.037 54.135 52.037 0.101 0.000 0.631 147 A CB -0.830 18.211 19.000 0.068 0.000 0.814 147 A HN 0.534 nan 8.150 nan 0.000 0.446 148 E N -0.111 120.122 120.200 0.055 0.000 2.107 148 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 148 E C 1.742 178.371 176.600 0.049 0.000 0.982 148 E CA 1.204 57.626 56.400 0.036 0.000 0.809 148 E CB -0.163 29.542 29.700 0.008 0.000 0.756 148 E HN 0.779 nan 8.360 nan 0.000 0.459 149 I N -1.097 119.505 120.570 0.053 0.000 3.419 149 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 149 I C 2.348 178.521 176.117 0.093 0.000 1.268 149 I CA 0.375 61.713 61.300 0.063 0.000 1.414 149 I CB -0.282 37.743 38.000 0.042 0.000 1.074 149 I HN -0.008 nan 8.210 nan 0.000 0.457 150 A N 2.894 125.777 122.820 0.106 0.000 1.869 150 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 150 A C 0.236 177.886 177.584 0.110 0.000 1.203 150 A CA 2.097 54.199 52.037 0.108 0.000 0.638 150 A CB -2.065 16.991 19.000 0.094 0.000 0.831 150 A HN 0.337 nan 8.150 nan 0.000 0.450 151 P HA -0.121 nan 4.420 nan 0.000 0.219 151 P C 0.944 178.321 177.300 0.128 0.000 1.146 151 P CA 0.841 64.019 63.100 0.129 0.000 0.808 151 P CB -0.122 31.668 31.700 0.151 0.000 0.779 152 I N -1.389 119.254 120.570 0.122 0.000 2.614 152 I HA -0.146 4.024 4.170 -0.000 0.000 0.258 152 I C 2.028 178.215 176.117 0.117 0.000 1.189 152 I CA 1.017 62.392 61.300 0.125 0.000 1.462 152 I CB -1.018 37.059 38.000 0.128 0.000 1.092 152 I HN -0.067 nan 8.210 nan 0.000 0.442 153 L N -1.151 120.149 121.223 0.128 0.000 2.353 153 L HA -0.243 4.097 4.340 -0.000 0.000 0.220 153 L C 2.065 179.046 176.870 0.185 0.000 1.133 153 L CA 1.491 56.421 54.840 0.150 0.000 0.798 153 L CB -0.880 41.274 42.059 0.158 0.000 0.922 153 L HN 0.484 nan 8.230 nan 0.000 0.445 154 C N -2.722 116.684 119.300 0.176 0.000 3.071 154 C HA 0.329 4.789 4.460 -0.000 0.000 0.408 154 C C 2.805 177.868 174.990 0.122 0.000 1.708 154 C CA 0.479 59.615 59.018 0.197 0.000 2.195 154 C CB -0.391 27.544 27.740 0.326 0.000 2.436 154 C HN 0.407 nan 8.230 nan 0.000 0.572 155 A N 0.988 123.883 122.820 0.125 0.000 1.883 155 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 155 A C 2.216 179.819 177.584 0.032 0.000 1.186 155 A CA 2.766 54.859 52.037 0.094 0.000 0.624 155 A CB -1.504 17.576 19.000 0.133 0.000 0.822 155 A HN 0.862 nan 8.150 nan 0.000 0.444 156 G N -0.455 108.373 108.800 0.045 0.000 2.434 156 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.214 156 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.214 156 G C 1.538 176.298 174.900 -0.233 0.000 1.202 156 G CA 1.629 46.711 45.100 -0.030 0.000 0.788 156 G HN 0.442 nan 8.290 nan 0.000 0.539 157 V N 0.936 120.809 119.914 -0.069 0.000 2.287 157 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 157 V C 3.026 179.090 176.094 -0.050 0.000 1.053 157 V CA 2.443 64.727 62.300 -0.027 0.000 1.027 157 V CB -1.488 30.366 31.823 0.052 0.000 0.646 157 V HN 0.362 nan 8.190 nan 0.000 0.447 158 T N 0.159 114.687 114.554 -0.042 0.000 2.607 158 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 158 T C 1.987 176.623 174.700 -0.107 0.000 1.049 158 T CA 1.956 64.022 62.100 -0.057 0.000 1.162 158 T CB -0.463 68.385 68.868 -0.034 0.000 0.863 158 T HN 0.242 nan 8.240 nan 0.000 0.424 159 V N 0.420 120.258 119.914 -0.127 0.000 2.392 159 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 159 V C 2.076 178.034 176.094 -0.227 0.000 1.059 159 V CA 1.734 63.944 62.300 -0.149 0.000 1.051 159 V CB -0.608 31.145 31.823 -0.115 0.000 0.658 159 V HN 0.560 nan 8.190 nan 0.000 0.455 160 Y N 1.639 121.612 120.300 -0.544 0.000 2.145 160 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 160 Y C 2.466 178.181 175.900 -0.309 0.000 1.145 160 Y CA 2.403 60.131 58.100 -0.620 0.000 1.148 160 Y CB -0.387 37.516 38.460 -0.929 0.000 0.981 160 Y HN 0.212 nan 8.280 nan 0.000 0.507 161 K N 0.364 120.530 120.400 -0.390 0.000 2.148 161 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 161 K C 2.270 178.714 176.600 -0.261 0.000 1.050 161 K CA 1.618 57.681 56.287 -0.374 0.000 0.942 161 K CB -1.065 31.318 32.500 -0.196 0.000 0.724 161 K HN 0.412 nan 8.250 nan 0.000 0.446 162 G N 0.696 109.378 108.800 -0.198 0.000 2.402 162 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 162 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 162 G C 1.502 176.314 174.900 -0.147 0.000 1.162 162 G CA 0.848 45.863 45.100 -0.141 0.000 0.777 162 G HN 0.302 nan 8.290 nan 0.000 0.539 163 L N -0.222 120.894 121.223 -0.178 0.000 2.131 163 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 163 L C 2.912 179.683 176.870 -0.165 0.000 1.092 163 L CA 1.102 55.856 54.840 -0.144 0.000 0.759 163 L CB -0.191 41.794 42.059 -0.123 0.000 0.903 163 L HN 0.180 nan 8.230 nan 0.000 0.435 164 K N -0.759 119.484 120.400 -0.261 0.000 2.103 164 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 164 K C 2.139 178.663 176.600 -0.126 0.000 1.052 164 K CA 0.757 56.905 56.287 -0.232 0.000 0.945 164 K CB 0.039 32.321 32.500 -0.363 0.000 0.722 164 K HN 0.198 nan 8.250 nan 0.000 0.443 165 Q N 0.015 119.753 119.800 -0.103 0.000 2.364 165 Q HA -0.073 4.267 4.340 -0.000 0.000 0.207 165 Q C 1.851 177.827 176.000 -0.040 0.000 0.970 165 Q CA 1.133 56.915 55.803 -0.036 0.000 0.888 165 Q CB -0.034 28.699 28.738 -0.009 0.000 0.951 165 Q HN 0.245 nan 8.270 nan 0.000 0.469 166 T N 1.039 115.559 114.554 -0.056 0.000 2.857 166 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 166 T C 0.616 175.298 174.700 -0.029 0.000 1.048 166 T CA 0.689 62.766 62.100 -0.037 0.000 1.139 166 T CB 0.055 68.902 68.868 -0.036 0.000 0.874 166 T HN 0.357 nan 8.240 nan 0.000 0.455 167 N N 0.028 118.703 118.700 -0.041 0.000 2.850 167 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 167 N C -0.132 175.364 175.510 -0.024 0.000 1.060 167 N CA 0.737 53.764 53.050 -0.039 0.000 0.825 167 N CB -1.510 36.948 38.487 -0.050 0.000 1.132 167 N HN 0.546 nan 8.380 nan 0.000 0.564 168 A N 0.663 123.475 122.820 -0.013 0.000 2.450 168 A HA 0.504 4.824 4.320 -0.000 0.000 0.255 168 A C 0.739 178.298 177.584 -0.041 0.000 1.096 168 A CA 0.067 52.101 52.037 -0.004 0.000 0.778 168 A CB 0.465 19.483 19.000 0.030 0.000 1.031 168 A HN 0.276 nan 8.150 nan 0.000 0.494 169 R N 2.230 122.689 120.500 -0.068 0.000 2.674 169 R HA 0.485 4.825 4.340 -0.000 0.000 0.266 169 R C -2.699 173.541 176.300 -0.101 0.000 1.016 169 R CA -1.897 54.161 56.100 -0.071 0.000 1.062 169 R CB 0.253 30.514 30.300 -0.065 0.000 1.142 169 R HN 0.403 nan 8.270 nan 0.000 0.517 170 P HA -0.081 nan 4.420 nan 0.000 0.263 170 P C 0.454 177.667 177.300 -0.144 0.000 1.175 170 P CA 1.447 64.476 63.100 -0.118 0.000 0.761 170 P CB 0.487 32.138 31.700 -0.082 0.000 0.794 171 G N 1.263 109.935 108.800 -0.214 0.000 2.268 171 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.240 171 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.240 171 G C 0.269 175.103 174.900 -0.109 0.000 1.010 171 G CA -0.224 44.780 45.100 -0.160 0.000 0.618 171 G HN 0.566 nan 8.290 nan 0.000 0.516 172 Q N -1.123 118.558 119.800 -0.199 0.000 2.316 172 Q HA 0.532 4.872 4.340 -0.000 0.000 0.215 172 Q C -0.498 175.515 176.000 0.021 0.000 1.020 172 Q CA -0.588 55.060 55.803 -0.258 0.000 0.970 172 Q CB 0.787 29.231 28.738 -0.490 0.000 1.187 172 Q HN 0.385 nan 8.270 nan 0.000 0.546 173 W N 0.300 121.817 121.300 0.363 0.000 2.551 173 W HA 0.542 5.202 4.660 -0.000 0.000 0.330 173 W C -0.867 175.780 176.519 0.214 0.000 1.063 173 W CA -0.435 57.101 57.345 0.317 0.000 1.222 173 W CB 1.391 31.021 29.460 0.283 0.000 1.349 173 W HN 0.223 nan 8.180 nan 0.000 0.536 174 V N 3.337 123.493 119.914 0.404 0.000 2.638 174 V HA 0.829 4.949 4.120 -0.000 0.000 0.306 174 V C -0.883 175.354 176.094 0.239 0.000 1.052 174 V CA -0.885 61.557 62.300 0.237 0.000 0.885 174 V CB 1.386 33.280 31.823 0.118 0.000 0.999 174 V HN 0.593 nan 8.190 nan 0.000 0.424 175 A N 7.727 130.636 122.820 0.148 0.000 2.260 175 A HA 0.801 5.121 4.320 -0.000 0.000 0.314 175 A C -0.532 177.082 177.584 0.051 0.000 1.257 175 A CA -0.485 51.612 52.037 0.101 0.000 0.871 175 A CB 0.333 19.358 19.000 0.040 0.000 1.166 175 A HN 0.824 nan 8.150 nan 0.000 0.522 176 I N 2.535 123.138 120.570 0.056 0.000 2.330 176 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 176 I C 0.504 176.632 176.117 0.017 0.000 1.001 176 I CA -0.214 61.101 61.300 0.025 0.000 1.193 176 I CB 1.817 39.842 38.000 0.041 0.000 1.345 176 I HN 0.563 nan 8.210 nan 0.000 0.461 177 S N 5.482 121.173 115.700 -0.015 0.000 2.422 177 S HA 0.703 5.173 4.470 -0.000 0.000 0.298 177 S C 0.107 174.708 174.600 0.003 0.000 1.118 177 S CA -0.075 58.119 58.200 -0.010 0.000 1.083 177 S CB 0.503 63.679 63.200 -0.039 0.000 0.971 177 S HN 1.049 nan 8.310 nan 0.000 0.478 178 G N 4.940 113.758 108.800 0.030 0.000 3.035 178 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.674 178 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.674 178 G C -0.558 174.379 174.900 0.061 0.000 1.159 178 G CA -0.647 44.480 45.100 0.045 0.000 1.098 178 G HN 0.694 nan 8.290 nan 0.000 0.473 179 I N 2.988 123.604 120.570 0.076 0.000 2.682 179 I HA 0.356 4.526 4.170 -0.000 0.000 0.302 179 I C 1.347 177.539 176.117 0.125 0.000 1.180 179 I CA 0.422 61.785 61.300 0.105 0.000 1.146 179 I CB -0.368 37.691 38.000 0.099 0.000 1.756 179 I HN 0.550 nan 8.210 nan 0.000 0.559 180 G N 1.237 110.118 108.800 0.135 0.000 3.227 180 G HA2 0.418 4.378 3.960 -0.000 0.000 0.171 180 G HA3 0.418 4.378 3.960 -0.000 0.000 0.171 180 G C 1.082 176.117 174.900 0.225 0.000 1.463 180 G CA 0.361 45.542 45.100 0.134 0.000 1.016 180 G HN 0.343 nan 8.290 nan 0.000 0.594 181 G N -0.233 108.692 108.800 0.208 0.000 2.433 181 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 181 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 181 G C 1.761 176.866 174.900 0.343 0.000 1.186 181 G CA 1.065 46.338 45.100 0.287 0.000 0.779 181 G HN 0.267 nan 8.290 nan 0.000 0.543 182 L N 1.229 122.575 121.223 0.204 0.000 2.044 182 L HA 0.185 4.525 4.340 -0.000 0.000 0.205 182 L C 3.122 180.050 176.870 0.096 0.000 1.075 182 L CA 1.829 56.742 54.840 0.121 0.000 0.747 182 L CB -1.010 41.096 42.059 0.079 0.000 0.903 182 L HN 0.246 nan 8.230 nan 0.000 0.435 183 G N -1.047 107.828 108.800 0.125 0.000 2.418 183 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 183 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 183 G C 1.537 176.509 174.900 0.119 0.000 1.158 183 G CA 1.050 46.212 45.100 0.104 0.000 0.771 183 G HN 0.634 nan 8.290 nan 0.000 0.545 184 H N -0.243 118.867 119.070 0.067 0.000 2.457 184 H HA 0.096 4.652 4.556 0.000 0.000 0.294 184 H C 2.252 177.623 175.328 0.071 0.000 1.064 184 H CA 1.258 57.344 56.048 0.064 0.000 1.330 184 H CB -0.655 29.145 29.762 0.063 0.000 1.395 184 H HN 0.195 nan 8.280 nan 0.000 0.541 185 V N 1.189 120.765 119.914 -0.563 0.000 2.788 185 V HA 0.055 4.175 4.120 -0.000 0.000 0.251 185 V C 2.820 178.924 176.094 0.015 0.000 1.068 185 V CA 1.128 63.206 62.300 -0.371 0.000 1.090 185 V CB -0.732 30.918 31.823 -0.290 0.000 0.710 185 V HN 0.641 nan 8.190 nan 0.000 0.467 186 A N -0.464 122.370 122.820 0.023 0.000 1.969 186 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 186 A C 2.275 179.896 177.584 0.061 0.000 1.169 186 A CA 1.833 53.910 52.037 0.067 0.000 0.635 186 A CB -0.515 18.497 19.000 0.020 0.000 0.810 186 A HN 0.365 nan 8.150 nan 0.000 0.445 187 V N 0.120 120.054 119.914 0.032 0.000 2.392 187 V HA -0.331 3.788 4.120 -0.000 0.000 0.249 187 V C 2.620 178.712 176.094 -0.003 0.000 1.059 187 V CA 2.307 64.623 62.300 0.027 0.000 1.051 187 V CB -0.884 30.963 31.823 0.040 0.000 0.658 187 V HN 0.656 nan 8.190 nan 0.000 0.455 188 Q N -1.509 118.269 119.800 -0.037 0.000 2.083 188 Q HA -0.157 4.183 4.340 -0.000 0.000 0.198 188 Q C 2.219 178.121 176.000 -0.164 0.000 0.969 188 Q CA 1.749 57.486 55.803 -0.111 0.000 0.838 188 Q CB -0.230 28.398 28.738 -0.182 0.000 0.900 188 Q HN 0.679 nan 8.270 nan 0.000 0.436 189 Y N 0.603 120.815 120.300 -0.146 0.000 2.242 189 Y HA -0.203 4.346 4.550 -0.000 0.000 0.291 189 Y C 2.465 178.272 175.900 -0.156 0.000 1.137 189 Y CA 1.076 59.037 58.100 -0.231 0.000 1.181 189 Y CB -0.313 38.014 38.460 -0.221 0.000 0.989 189 Y HN 0.148 nan 8.280 nan 0.000 0.527 190 A N 0.218 123.067 122.820 0.049 0.000 1.902 190 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 190 A C 2.248 179.807 177.584 -0.041 0.000 1.181 190 A CA 1.503 53.542 52.037 0.003 0.000 0.623 190 A CB -0.350 18.654 19.000 0.007 0.000 0.818 190 A HN 0.209 nan 8.150 nan 0.000 0.443 191 R N -0.263 120.206 120.500 -0.052 0.000 2.066 191 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 191 R C 2.305 178.572 176.300 -0.055 0.000 1.131 191 R CA 1.424 57.479 56.100 -0.075 0.000 0.955 191 R CB -1.498 28.763 30.300 -0.065 0.000 0.851 191 R HN 0.509 nan 8.270 nan 0.000 0.432 192 A N 0.314 123.117 122.820 -0.027 0.000 2.178 192 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 192 A C 1.804 179.459 177.584 0.118 0.000 1.157 192 A CA 1.050 53.123 52.037 0.060 0.000 0.689 192 A CB -0.359 18.718 19.000 0.129 0.000 0.787 192 A HN 0.222 nan 8.150 nan 0.000 0.465 193 M N -1.351 118.278 119.600 0.048 0.000 2.383 193 M HA 0.226 4.706 4.480 -0.000 0.000 0.247 193 M C 1.173 177.460 176.300 -0.022 0.000 1.117 193 M CA 0.684 56.018 55.300 0.056 0.000 0.995 193 M CB 0.489 33.115 32.600 0.043 0.000 1.480 193 M HN 0.541 nan 8.290 nan 0.000 0.485 194 G N 1.450 110.208 108.800 -0.070 0.000 2.143 194 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 194 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 194 G C -0.120 174.622 174.900 -0.264 0.000 0.991 194 G CA -0.097 44.913 45.100 -0.150 0.000 0.689 194 G HN 0.423 nan 8.290 nan 0.000 0.522 195 L N 0.530 121.608 121.223 -0.241 0.000 2.360 195 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 195 L C 0.633 177.238 176.870 -0.442 0.000 1.057 195 L CA -1.356 53.303 54.840 -0.302 0.000 0.803 195 L CB 0.934 42.914 42.059 -0.132 0.000 1.207 195 L HN 0.072 nan 8.230 nan 0.000 0.445 196 H N 1.325 120.124 119.070 -0.453 0.000 2.580 196 H HA 0.341 4.897 4.556 -0.000 0.000 0.322 196 H C -0.689 174.370 175.328 -0.447 0.000 1.082 196 H CA -0.312 55.253 56.048 -0.806 0.000 1.383 196 H CB 1.903 30.476 29.762 -1.981 0.000 1.450 196 H HN 0.172 nan 8.280 nan 0.000 0.505 197 V N 2.378 122.240 119.914 -0.086 0.000 2.417 197 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 197 V C 0.194 176.530 176.094 0.404 0.000 1.024 197 V CA -0.888 61.519 62.300 0.178 0.000 0.861 197 V CB 1.425 33.300 31.823 0.087 0.000 0.985 197 V HN 0.885 nan 8.190 nan 0.000 0.436 198 A N 4.085 127.165 122.820 0.434 0.000 2.273 198 A HA 0.878 5.198 4.320 -0.000 0.000 0.315 198 A C 0.077 177.759 177.584 0.163 0.000 1.256 198 A CA -0.347 51.871 52.037 0.302 0.000 0.851 198 A CB 0.915 20.028 19.000 0.189 0.000 1.172 198 A HN 1.223 nan 8.150 nan 0.000 0.508 199 A N 2.723 125.618 122.820 0.125 0.000 2.305 199 A HA 0.768 5.088 4.320 -0.000 0.000 0.322 199 A C -0.678 176.943 177.584 0.062 0.000 1.187 199 A CA -0.328 51.761 52.037 0.087 0.000 0.825 199 A CB 0.219 19.271 19.000 0.087 0.000 1.164 199 A HN 0.713 nan 8.150 nan 0.000 0.498 200 I N 2.154 122.753 120.570 0.048 0.000 2.466 200 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 200 I C -0.168 175.972 176.117 0.039 0.000 1.026 200 I CA 0.031 61.352 61.300 0.036 0.000 1.078 200 I CB 1.998 40.011 38.000 0.022 0.000 1.249 200 I HN 0.732 nan 8.210 nan 0.000 0.429 201 D N 3.728 124.151 120.400 0.039 0.000 2.921 201 D HA 0.474 5.114 4.640 -0.000 0.000 0.329 201 D C -0.340 175.983 176.300 0.037 0.000 1.293 201 D CA -0.349 53.676 54.000 0.042 0.000 0.964 201 D CB 2.005 42.834 40.800 0.048 0.000 1.435 201 D HN 0.464 nan 8.370 nan 0.000 0.548 202 I N -1.517 119.075 120.570 0.038 0.000 4.050 202 I HA 0.463 4.633 4.170 -0.000 0.000 0.327 202 I C -0.341 175.794 176.117 0.030 0.000 1.473 202 I CA -0.291 61.029 61.300 0.033 0.000 1.124 202 I CB 0.736 38.757 38.000 0.036 0.000 1.129 202 I HN -0.062 nan 8.210 nan 0.000 0.428 203 D N 0.865 121.284 120.400 0.031 0.000 2.936 203 D HA 0.172 4.812 4.640 -0.000 0.000 0.238 203 D C 0.258 176.575 176.300 0.028 0.000 1.248 203 D CA -0.292 53.725 54.000 0.028 0.000 0.903 203 D CB 2.028 42.844 40.800 0.027 0.000 1.544 203 D HN -0.061 nan 8.370 nan 0.000 0.543 204 D N 2.374 122.789 120.400 0.025 0.000 2.182 204 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 204 D C 1.720 178.037 176.300 0.027 0.000 0.986 204 D CA 1.282 55.297 54.000 0.026 0.000 0.847 204 D CB 0.082 40.895 40.800 0.021 0.000 0.942 204 D HN 0.534 nan 8.370 nan 0.000 0.467 205 A N 0.832 123.666 122.820 0.024 0.000 1.930 205 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 205 A C 2.069 179.672 177.584 0.032 0.000 1.175 205 A CA 1.269 53.321 52.037 0.025 0.000 0.627 205 A CB -0.261 18.749 19.000 0.016 0.000 0.815 205 A HN 0.139 nan 8.150 nan 0.000 0.443 206 K N -0.646 119.775 120.400 0.035 0.000 2.155 206 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 206 K C 1.513 178.145 176.600 0.054 0.000 1.052 206 K CA 0.602 56.915 56.287 0.044 0.000 0.948 206 K CB -0.102 32.425 32.500 0.045 0.000 0.728 206 K HN 0.266 nan 8.250 nan 0.000 0.448 207 L N 0.950 122.202 121.223 0.048 0.000 2.179 207 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 207 L C 2.252 179.153 176.870 0.052 0.000 1.096 207 L CA 1.611 56.482 54.840 0.052 0.000 0.779 207 L CB -0.792 41.294 42.059 0.045 0.000 0.922 207 L HN 0.168 nan 8.230 nan 0.000 0.443 208 E N 0.374 120.602 120.200 0.046 0.000 2.150 208 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 208 E C 2.095 178.725 176.600 0.050 0.000 0.985 208 E CA 0.854 57.280 56.400 0.044 0.000 0.814 208 E CB -0.235 29.487 29.700 0.036 0.000 0.752 208 E HN 0.254 nan 8.360 nan 0.000 0.466 209 L N 0.125 121.382 121.223 0.056 0.000 2.056 209 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 209 L C 2.184 179.102 176.870 0.080 0.000 1.078 209 L CA 2.108 56.988 54.840 0.067 0.000 0.749 209 L CB -0.958 41.143 42.059 0.070 0.000 0.901 209 L HN 0.154 nan 8.230 nan 0.000 0.433 210 A N -0.218 122.651 122.820 0.082 0.000 1.877 210 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 210 A C 2.527 180.154 177.584 0.072 0.000 1.186 210 A CA 1.902 53.990 52.037 0.085 0.000 0.620 210 A CB -0.691 18.359 19.000 0.084 0.000 0.822 210 A HN 0.525 nan 8.150 nan 0.000 0.443 211 R N -0.094 120.445 120.500 0.065 0.000 2.083 211 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 211 R C 2.114 178.444 176.300 0.050 0.000 1.137 211 R CA 2.003 58.138 56.100 0.059 0.000 0.951 211 R CB -0.286 30.046 30.300 0.054 0.000 0.851 211 R HN 0.498 nan 8.270 nan 0.000 0.434 212 K N 0.091 120.520 120.400 0.048 0.000 2.152 212 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 212 K C 1.696 178.319 176.600 0.038 0.000 1.048 212 K CA 1.233 57.545 56.287 0.041 0.000 0.933 212 K CB -0.034 32.491 32.500 0.043 0.000 0.721 212 K HN 0.284 nan 8.250 nan 0.000 0.447 213 L N -0.743 120.508 121.223 0.047 0.000 2.591 213 L HA 0.109 4.449 4.340 -0.000 0.000 0.228 213 L C 1.049 177.931 176.870 0.021 0.000 1.133 213 L CA 0.306 55.167 54.840 0.036 0.000 0.880 213 L CB 0.383 42.474 42.059 0.055 0.000 1.033 213 L HN 0.457 nan 8.230 nan 0.000 0.450 214 G N -0.524 108.292 108.800 0.027 0.000 2.205 214 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.180 214 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.180 214 G C 0.343 175.264 174.900 0.035 0.000 1.004 214 G CA -0.224 44.887 45.100 0.018 0.000 0.670 214 G HN 0.365 nan 8.290 nan 0.000 0.496 215 A N 0.644 123.500 122.820 0.060 0.000 2.450 215 A HA 0.722 5.042 4.320 -0.000 0.000 0.255 215 A C 1.402 179.056 177.584 0.117 0.000 1.096 215 A CA 1.213 53.308 52.037 0.097 0.000 0.778 215 A CB 0.599 19.662 19.000 0.105 0.000 1.031 215 A HN 0.797 nan 8.150 nan 0.000 0.494 216 S N 0.884 116.690 115.700 0.176 0.000 2.421 216 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 216 S C 0.353 175.095 174.600 0.238 0.000 1.035 216 S CA 0.353 58.680 58.200 0.212 0.000 0.953 216 S CB -0.161 63.201 63.200 0.269 0.000 0.810 216 S HN 0.644 nan 8.310 nan 0.000 0.497 217 L N 1.530 122.922 121.223 0.282 0.000 2.341 217 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 217 L C -0.738 176.201 176.870 0.115 0.000 1.005 217 L CA 0.206 55.143 54.840 0.161 0.000 0.818 217 L CB 1.921 44.032 42.059 0.087 0.000 1.259 217 L HN -0.172 nan 8.230 nan 0.000 0.418 218 T N 4.310 118.907 114.554 0.071 0.000 2.812 218 T HA 0.738 5.088 4.350 -0.000 0.000 0.282 218 T C -1.395 173.326 174.700 0.035 0.000 0.990 218 T CA -0.305 61.830 62.100 0.058 0.000 0.960 218 T CB 1.038 69.940 68.868 0.057 0.000 0.948 218 T HN 0.379 nan 8.240 nan 0.000 0.438 219 V N 5.433 125.365 119.914 0.031 0.000 2.577 219 V HA 0.504 4.624 4.120 -0.000 0.000 0.303 219 V C -0.235 175.872 176.094 0.022 0.000 1.042 219 V CA -1.157 61.154 62.300 0.018 0.000 0.872 219 V CB 1.951 33.778 31.823 0.006 0.000 0.998 219 V HN 0.770 nan 8.190 nan 0.000 0.423 220 N N 3.266 121.977 118.700 0.019 0.000 2.462 220 N HA 0.351 5.091 4.740 -0.000 0.000 0.242 220 N C 0.833 176.354 175.510 0.018 0.000 1.010 220 N CA 0.112 53.174 53.050 0.021 0.000 0.939 220 N CB 2.024 40.524 38.487 0.021 0.000 1.127 220 N HN 0.800 nan 8.380 nan 0.000 0.509 221 A N 4.354 127.187 122.820 0.021 0.000 2.178 221 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 221 A C 1.811 179.407 177.584 0.021 0.000 1.157 221 A CA 0.859 52.909 52.037 0.021 0.000 0.689 221 A CB -0.008 19.008 19.000 0.026 0.000 0.787 221 A HN 0.578 nan 8.150 nan 0.000 0.465 222 R N -0.620 119.893 120.500 0.021 0.000 2.280 222 R HA 0.087 4.427 4.340 -0.000 0.000 0.195 222 R C 1.311 177.620 176.300 0.015 0.000 0.935 222 R CA 0.782 56.894 56.100 0.019 0.000 1.033 222 R CB -0.107 30.205 30.300 0.020 0.000 0.964 222 R HN 0.756 nan 8.270 nan 0.000 0.489 223 Q N 0.020 119.829 119.800 0.014 0.000 2.402 223 Q HA 0.067 4.407 4.340 -0.000 0.000 0.231 223 Q C -0.096 175.909 176.000 0.008 0.000 0.888 223 Q CA 0.361 56.171 55.803 0.011 0.000 0.938 223 Q CB 0.988 29.733 28.738 0.011 0.000 1.086 223 Q HN 0.372 nan 8.270 nan 0.000 0.543 224 E N 0.057 120.262 120.200 0.008 0.000 2.433 224 E HA 0.235 4.585 4.350 -0.000 0.000 0.278 224 E C -1.421 175.182 176.600 0.004 0.000 0.976 224 E CA -0.912 55.491 56.400 0.004 0.000 0.793 224 E CB 0.986 30.686 29.700 0.000 0.000 1.311 224 E HN -0.239 nan 8.360 nan 0.000 0.460 225 D N 1.650 122.051 120.400 0.001 0.000 2.363 225 D HA 0.103 4.743 4.640 -0.000 0.000 0.263 225 D C -1.587 174.711 176.300 -0.003 0.000 1.258 225 D CA -2.111 51.890 54.000 0.002 0.000 0.907 225 D CB 1.242 42.042 40.800 -0.000 0.000 1.107 225 D HN 0.159 nan 8.370 nan 0.000 0.495 226 P HA -0.152 nan 4.420 nan 0.000 0.215 226 P C 1.613 178.903 177.300 -0.016 0.000 1.153 226 P CA 0.468 63.565 63.100 -0.005 0.000 0.853 226 P CB 0.332 32.034 31.700 0.004 0.000 0.788 227 V N 1.380 121.287 119.914 -0.011 0.000 2.237 227 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 227 V C 2.461 178.537 176.094 -0.030 0.000 1.046 227 V CA 2.453 64.742 62.300 -0.018 0.000 1.007 227 V CB -1.674 30.146 31.823 -0.005 0.000 0.638 227 V HN 0.299 nan 8.190 nan 0.000 0.445 228 E N 1.203 121.389 120.200 -0.023 0.000 2.338 228 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 228 E C 1.999 178.574 176.600 -0.042 0.000 1.007 228 E CA 1.191 57.573 56.400 -0.030 0.000 0.849 228 E CB -0.330 29.358 29.700 -0.021 0.000 0.774 228 E HN 0.534 nan 8.360 nan 0.000 0.506 229 A N 1.791 124.587 122.820 -0.041 0.000 1.872 229 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 229 A C 2.240 179.775 177.584 -0.082 0.000 1.187 229 A CA 0.922 52.928 52.037 -0.051 0.000 0.614 229 A CB -0.272 18.706 19.000 -0.036 0.000 0.826 229 A HN 0.213 nan 8.150 nan 0.000 0.442 230 I N -0.491 120.027 120.570 -0.088 0.000 2.252 230 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 230 I C 2.577 178.601 176.117 -0.155 0.000 1.102 230 I CA 1.546 62.766 61.300 -0.134 0.000 1.385 230 I CB -1.313 36.623 38.000 -0.107 0.000 1.064 230 I HN 0.336 nan 8.210 nan 0.000 0.414 231 Q N 0.587 120.321 119.800 -0.110 0.000 2.119 231 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 231 Q C 2.374 178.311 176.000 -0.105 0.000 0.972 231 Q CA 1.533 57.274 55.803 -0.104 0.000 0.847 231 Q CB -0.219 28.477 28.738 -0.069 0.000 0.903 231 Q HN 0.357 nan 8.270 nan 0.000 0.433 232 R N -0.298 120.147 120.500 -0.093 0.000 2.062 232 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 232 R C 1.059 177.295 176.300 -0.106 0.000 1.125 232 R CA 1.601 57.651 56.100 -0.082 0.000 0.966 232 R CB -0.018 30.246 30.300 -0.060 0.000 0.861 232 R HN 0.197 nan 8.270 nan 0.000 0.433 233 D N 0.374 120.694 120.400 -0.134 0.000 2.194 233 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 233 D C 1.619 177.762 176.300 -0.261 0.000 0.964 233 D CA 1.553 55.453 54.000 -0.167 0.000 0.846 233 D CB 0.303 41.005 40.800 -0.164 0.000 0.962 233 D HN 0.575 nan 8.370 nan 0.000 0.490 234 I N -5.867 114.500 120.570 -0.339 0.000 4.541 234 I HA 0.398 4.568 4.170 -0.000 0.000 0.337 234 I C 1.059 176.976 176.117 -0.334 0.000 1.338 234 I CA 0.080 61.094 61.300 -0.477 0.000 1.244 234 I CB 0.910 38.302 38.000 -1.013 0.000 1.417 234 I HN -0.057 nan 8.210 nan 0.000 0.501 235 G N 1.514 110.176 108.800 -0.229 0.000 2.153 235 G HA2 0.071 4.031 3.960 -0.000 0.000 0.252 235 G HA3 0.071 4.031 3.960 -0.000 0.000 0.252 235 G C 0.718 175.511 174.900 -0.179 0.000 0.994 235 G CA 0.166 45.166 45.100 -0.167 0.000 0.698 235 G HN 1.777 nan 8.290 nan 0.000 0.521 236 G N -1.760 106.914 108.800 -0.211 0.000 2.697 236 G HA2 0.527 4.486 3.960 -0.000 0.000 0.686 236 G HA3 0.527 4.486 3.960 -0.000 0.000 0.686 236 G C -0.019 174.743 174.900 -0.230 0.000 1.179 236 G CA 0.689 45.680 45.100 -0.183 0.000 0.765 236 G HN 2.205 nan 8.290 nan 0.000 0.649 237 A N 1.524 124.257 122.820 -0.144 0.000 2.310 237 A HA 0.758 5.078 4.320 -0.000 0.000 0.299 237 A C 1.160 178.704 177.584 -0.066 0.000 1.147 237 A CA 0.131 52.138 52.037 -0.050 0.000 0.818 237 A CB 0.404 19.447 19.000 0.072 0.000 1.096 237 A HN 0.915 nan 8.150 nan 0.000 0.495 238 H N 1.836 120.981 119.070 0.126 0.000 2.423 238 H HA -0.021 4.535 4.556 -0.000 0.000 0.297 238 H C 1.139 176.503 175.328 0.059 0.000 1.075 238 H CA 1.406 57.508 56.048 0.089 0.000 1.342 238 H CB 0.252 30.078 29.762 0.107 0.000 1.395 238 H HN 0.675 nan 8.280 nan 0.000 0.530 239 G N 0.096 109.010 108.800 0.191 0.000 2.571 239 G HA2 0.493 4.453 3.960 -0.000 0.000 0.304 239 G HA3 0.493 4.453 3.960 -0.000 0.000 0.304 239 G C -1.335 173.602 174.900 0.062 0.000 1.314 239 G CA -0.332 44.825 45.100 0.096 0.000 0.975 239 G HN 0.040 nan 8.290 nan 0.000 0.485 240 V N 1.222 121.140 119.914 0.007 0.000 2.760 240 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 240 V C -1.049 175.002 176.094 -0.072 0.000 1.077 240 V CA -0.774 61.511 62.300 -0.026 0.000 0.910 240 V CB 1.873 33.664 31.823 -0.054 0.000 1.008 240 V HN 0.731 nan 8.190 nan 0.000 0.424 241 L N 5.770 126.946 121.223 -0.079 0.000 2.372 241 L HA 0.697 5.037 4.340 -0.000 0.000 0.273 241 L C -0.749 176.029 176.870 -0.154 0.000 0.989 241 L CA -0.110 54.661 54.840 -0.115 0.000 0.841 241 L CB 1.776 43.791 42.059 -0.074 0.000 1.225 241 L HN 0.464 nan 8.230 nan 0.000 0.414 242 V N 4.690 124.442 119.914 -0.269 0.000 2.364 242 V HA 0.370 4.490 4.120 -0.000 0.000 0.272 242 V C 0.829 176.767 176.094 -0.261 0.000 1.036 242 V CA -0.164 61.927 62.300 -0.348 0.000 0.880 242 V CB 0.716 32.082 31.823 -0.762 0.000 0.991 242 V HN 0.911 nan 8.190 nan 0.000 0.460 243 T N 2.812 117.301 114.554 -0.109 0.000 3.000 243 T HA 0.236 4.586 4.350 -0.000 0.000 0.248 243 T C 1.142 175.871 174.700 0.048 0.000 1.034 243 T CA 0.637 62.726 62.100 -0.019 0.000 1.060 243 T CB 0.302 69.174 68.868 0.006 0.000 0.983 243 T HN 0.805 nan 8.240 nan 0.000 0.482 244 A N 1.592 124.448 122.820 0.060 0.000 2.565 244 A HA 0.242 4.562 4.320 -0.000 0.000 0.237 244 A C 0.450 178.135 177.584 0.167 0.000 1.053 244 A CA 0.065 52.164 52.037 0.104 0.000 0.755 244 A CB -0.006 19.058 19.000 0.106 0.000 0.980 244 A HN 0.261 nan 8.150 nan 0.000 0.506 245 V N 3.522 123.472 119.914 0.061 0.000 2.096 245 V HA 0.400 4.520 4.120 -0.000 0.000 0.259 245 V C 0.583 176.713 176.094 0.059 0.000 1.420 245 V CA 0.848 63.171 62.300 0.038 0.000 1.336 245 V CB -0.759 30.988 31.823 -0.127 0.000 1.394 245 V HN 0.908 nan 8.190 nan 0.000 0.494 246 S N 2.306 118.053 115.700 0.079 0.000 2.592 246 S HA 0.372 4.842 4.470 -0.000 0.000 0.275 246 S C 0.515 175.120 174.600 0.008 0.000 1.169 246 S CA -0.695 57.539 58.200 0.056 0.000 0.958 246 S CB 1.321 64.576 63.200 0.093 0.000 1.095 246 S HN 0.489 nan 8.310 nan 0.000 0.471 247 N N 2.417 121.075 118.700 -0.070 0.000 2.142 247 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 247 N C 2.038 177.578 175.510 0.050 0.000 1.023 247 N CA 1.740 54.712 53.050 -0.130 0.000 0.852 247 N CB -0.151 38.282 38.487 -0.090 0.000 0.998 247 N HN 0.748 nan 8.380 nan 0.000 0.424 248 S N 0.257 116.000 115.700 0.072 0.000 2.402 248 S HA 0.008 4.478 4.470 -0.000 0.000 0.229 248 S C 2.071 176.756 174.600 0.143 0.000 1.021 248 S CA 0.825 59.085 58.200 0.100 0.000 0.974 248 S CB -0.549 62.691 63.200 0.066 0.000 0.800 248 S HN 0.334 nan 8.310 nan 0.000 0.484 249 A N 0.730 123.650 122.820 0.167 0.000 2.024 249 A HA 0.096 4.416 4.320 -0.000 0.000 0.220 249 A C 1.816 179.531 177.584 0.219 0.000 1.164 249 A CA 1.221 53.361 52.037 0.172 0.000 0.643 249 A CB -0.949 18.156 19.000 0.175 0.000 0.806 249 A HN 0.524 nan 8.150 nan 0.000 0.451 250 F N 0.144 120.086 119.950 -0.013 0.000 2.163 250 F HA 0.051 4.577 4.527 -0.000 0.000 0.297 250 F C 2.581 178.376 175.800 -0.008 0.000 1.094 250 F CA 0.745 58.705 58.000 -0.066 0.000 1.290 250 F CB -0.997 37.944 39.000 -0.098 0.000 1.017 250 F HN 0.263 nan 8.300 nan 0.000 0.483 251 G N -0.856 108.105 108.800 0.267 0.000 2.404 251 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 251 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 251 G C 1.505 176.469 174.900 0.106 0.000 1.174 251 G CA 0.459 45.674 45.100 0.192 0.000 0.780 251 G HN 0.338 nan 8.290 nan 0.000 0.537 252 Q N 0.316 120.167 119.800 0.085 0.000 2.124 252 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 252 Q C 2.970 178.978 176.000 0.014 0.000 0.977 252 Q CA 1.109 56.939 55.803 0.045 0.000 0.850 252 Q CB -0.273 28.490 28.738 0.041 0.000 0.901 252 Q HN 0.473 nan 8.270 nan 0.000 0.429 253 A N 1.175 123.991 122.820 -0.007 0.000 1.908 253 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 253 A C 2.046 179.597 177.584 -0.056 0.000 1.181 253 A CA 1.192 53.190 52.037 -0.065 0.000 0.627 253 A CB -0.637 18.264 19.000 -0.165 0.000 0.818 253 A HN 0.316 nan 8.150 nan 0.000 0.445 254 I N -0.342 120.209 120.570 -0.031 0.000 2.361 254 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 254 I C 2.436 178.553 176.117 -0.001 0.000 1.133 254 I CA 1.078 62.373 61.300 -0.009 0.000 1.413 254 I CB -0.387 37.640 38.000 0.045 0.000 1.073 254 I HN 0.410 nan 8.210 nan 0.000 0.424 255 G N 0.117 108.921 108.800 0.006 0.000 2.744 255 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.211 255 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.211 255 G C 1.531 176.419 174.900 -0.019 0.000 1.143 255 G CA -0.036 45.065 45.100 0.002 0.000 0.788 255 G HN 0.271 nan 8.290 nan 0.000 0.534 256 M N 0.546 120.129 119.600 -0.028 0.000 2.502 256 M HA 0.293 4.773 4.480 -0.000 0.000 0.243 256 M C 1.369 177.636 176.300 -0.054 0.000 1.130 256 M CA -0.144 55.129 55.300 -0.044 0.000 1.055 256 M CB 0.443 33.018 32.600 -0.041 0.000 1.457 256 M HN 0.170 nan 8.290 nan 0.000 0.488 257 A N 1.610 124.404 122.820 -0.043 0.000 2.351 257 A HA 0.425 4.745 4.320 -0.000 0.000 0.257 257 A C 0.225 177.773 177.584 -0.062 0.000 1.087 257 A CA -0.400 51.611 52.037 -0.043 0.000 0.798 257 A CB 0.391 19.379 19.000 -0.021 0.000 1.033 257 A HN 0.461 nan 8.150 nan 0.000 0.488 258 R N 0.811 121.261 120.500 -0.085 0.000 2.543 258 R HA 0.316 4.656 4.340 -0.000 0.000 0.268 258 R C -0.182 176.086 176.300 -0.053 0.000 1.067 258 R CA -0.628 55.408 56.100 -0.106 0.000 1.142 258 R CB 0.494 30.668 30.300 -0.209 0.000 1.110 258 R HN 0.806 nan 8.270 nan 0.000 0.549 259 R N 0.704 121.178 120.500 -0.043 0.000 2.585 259 R HA 0.026 4.366 4.340 -0.000 0.000 0.275 259 R C 0.726 177.034 176.300 0.013 0.000 1.018 259 R CA 1.344 57.433 56.100 -0.019 0.000 1.072 259 R CB 0.303 30.591 30.300 -0.020 0.000 0.953 259 R HN 1.034 nan 8.270 nan 0.000 0.419 260 G N 1.815 110.638 108.800 0.040 0.000 2.212 260 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.266 260 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.266 260 G C 0.585 175.563 174.900 0.130 0.000 0.978 260 G CA 0.049 45.209 45.100 0.101 0.000 0.632 260 G HN 0.903 nan 8.290 nan 0.000 0.537 261 G N -0.837 108.013 108.800 0.083 0.000 2.667 261 G HA2 0.524 4.484 3.960 -0.000 0.000 0.250 261 G HA3 0.524 4.484 3.960 -0.000 0.000 0.250 261 G C -0.083 174.881 174.900 0.106 0.000 1.212 261 G CA 0.850 45.997 45.100 0.079 0.000 0.874 261 G HN 0.683 nan 8.290 nan 0.000 0.561 262 T N 0.290 114.887 114.554 0.072 0.000 2.824 262 T HA 0.456 4.806 4.350 -0.000 0.000 0.282 262 T C -0.378 174.329 174.700 0.011 0.000 0.993 262 T CA -0.062 62.075 62.100 0.061 0.000 0.967 262 T CB 1.320 70.203 68.868 0.025 0.000 0.960 262 T HN 0.298 nan 8.240 nan 0.000 0.441 263 I N 2.892 123.454 120.570 -0.013 0.000 2.328 263 I HA 0.529 4.699 4.170 -0.000 0.000 0.287 263 I C 0.421 176.466 176.117 -0.119 0.000 1.012 263 I CA -0.529 60.722 61.300 -0.081 0.000 1.195 263 I CB 1.217 39.149 38.000 -0.112 0.000 1.350 263 I HN 0.695 nan 8.210 nan 0.000 0.464 264 A N 7.817 130.558 122.820 -0.131 0.000 2.276 264 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 264 A C -0.348 177.094 177.584 -0.238 0.000 1.235 264 A CA -0.403 51.548 52.037 -0.144 0.000 0.867 264 A CB 0.138 19.073 19.000 -0.109 0.000 1.137 264 A HN 0.704 nan 8.150 nan 0.000 0.527 265 L N 3.735 124.802 121.223 -0.261 0.000 2.257 265 L HA 0.373 4.713 4.340 -0.000 0.000 0.290 265 L C 0.670 177.417 176.870 -0.206 0.000 1.044 265 L CA -0.331 54.285 54.840 -0.373 0.000 0.810 265 L CB 1.393 43.225 42.059 -0.379 0.000 1.193 265 L HN 0.559 nan 8.230 nan 0.000 0.425 266 V N 2.034 121.832 119.914 -0.194 0.000 3.473 266 V HA 0.249 4.369 4.120 -0.000 0.000 0.253 266 V C 1.260 177.341 176.094 -0.022 0.000 1.340 266 V CA 0.481 62.721 62.300 -0.100 0.000 1.103 266 V CB 1.103 32.867 31.823 -0.098 0.000 0.881 266 V HN 0.832 nan 8.190 nan 0.000 0.451 267 G N 0.217 109.046 108.800 0.049 0.000 2.491 267 G HA2 0.339 4.299 3.960 -0.000 0.000 0.238 267 G HA3 0.339 4.299 3.960 -0.000 0.000 0.238 267 G C -0.168 174.865 174.900 0.222 0.000 1.277 267 G CA -0.081 45.140 45.100 0.201 0.000 0.851 267 G HN 0.347 nan 8.290 nan 0.000 0.573 268 L N 3.451 124.734 121.223 0.101 0.000 3.168 268 L HA 0.231 4.571 4.340 -0.000 0.000 0.277 268 L C -1.806 174.970 176.870 -0.157 0.000 1.308 268 L CA -1.322 53.466 54.840 -0.087 0.000 0.976 268 L CB 1.134 43.084 42.059 -0.181 0.000 1.383 268 L HN 0.399 nan 8.230 nan 0.000 0.572 269 P HA 0.131 nan 4.420 nan 0.000 0.268 269 P C -2.459 174.770 177.300 -0.117 0.000 1.205 269 P CA -0.878 62.173 63.100 -0.082 0.000 0.771 269 P CB 0.064 31.693 31.700 -0.117 0.000 0.858 270 P HA 0.195 nan 4.420 nan 0.000 0.272 270 P C 0.623 177.897 177.300 -0.042 0.000 1.223 270 P CA 0.796 63.908 63.100 0.020 0.000 0.784 270 P CB 0.211 31.970 31.700 0.097 0.000 0.923 271 G N 1.825 110.598 108.800 -0.045 0.000 2.451 271 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.208 271 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.208 271 G C -1.473 173.379 174.900 -0.080 0.000 1.248 271 G CA -0.469 44.596 45.100 -0.057 0.000 0.989 271 G HN 0.572 nan 8.290 nan 0.000 0.559 272 D N -0.085 120.266 120.400 -0.080 0.000 2.374 272 D HA 0.712 5.352 4.640 -0.000 0.000 0.239 272 D C -0.249 176.020 176.300 -0.052 0.000 0.991 272 D CA 0.130 54.073 54.000 -0.096 0.000 0.960 272 D CB 1.745 42.462 40.800 -0.138 0.000 1.284 272 D HN 0.630 nan 8.370 nan 0.000 0.512 273 F N -0.939 118.951 119.950 -0.101 0.000 2.561 273 F HA 0.683 5.210 4.527 -0.000 0.000 0.321 273 F C -2.705 173.101 175.800 0.009 0.000 1.065 273 F CA -2.199 55.772 58.000 -0.050 0.000 0.934 273 F CB 0.834 39.853 39.000 0.033 0.000 1.215 273 F HN -0.067 nan 8.300 nan 0.000 0.471 274 P HA 0.291 nan 4.420 nan 0.000 0.292 274 P C -1.181 176.176 177.300 0.095 0.000 1.287 274 P CA -0.291 62.810 63.100 0.003 0.000 0.800 274 P CB 1.672 33.404 31.700 0.055 0.000 0.945 275 T N 4.944 119.472 114.554 -0.044 0.000 2.770 275 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 275 T C -2.317 172.410 174.700 0.045 0.000 0.997 275 T CA -1.113 61.021 62.100 0.057 0.000 0.949 275 T CB 0.470 69.331 68.868 -0.012 0.000 0.941 275 T HN 0.279 nan 8.240 nan 0.000 0.457 276 P HA 0.352 nan 4.420 nan 0.000 0.252 276 P C 0.979 178.328 177.300 0.082 0.000 1.727 276 P CA -0.324 62.822 63.100 0.077 0.000 1.134 276 P CB -0.176 31.576 31.700 0.088 0.000 1.876 277 I N 0.741 121.352 120.570 0.067 0.000 2.113 277 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 277 I C 2.003 178.173 176.117 0.088 0.000 1.057 277 I CA 1.744 63.079 61.300 0.059 0.000 1.314 277 I CB -0.476 37.553 38.000 0.048 0.000 1.022 277 I HN 0.184 nan 8.210 nan 0.000 0.408 278 F N 2.080 122.021 119.950 -0.015 0.000 2.091 278 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 278 F C 2.018 177.810 175.800 -0.014 0.000 1.103 278 F CA 2.320 60.312 58.000 -0.015 0.000 1.228 278 F CB -0.388 38.605 39.000 -0.012 0.000 0.984 278 F HN 0.111 nan 8.300 nan 0.000 0.477 279 D N -0.402 120.051 120.400 0.090 0.000 2.117 279 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 279 D C 2.442 178.696 176.300 -0.077 0.000 0.982 279 D CA 1.443 55.436 54.000 -0.013 0.000 0.828 279 D CB -0.473 40.370 40.800 0.071 0.000 0.967 279 D HN 0.202 nan 8.370 nan 0.000 0.464 280 V N 0.209 120.097 119.914 -0.043 0.000 2.343 280 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 280 V C 2.376 178.399 176.094 -0.118 0.000 1.051 280 V CA 1.041 63.303 62.300 -0.063 0.000 1.036 280 V CB -0.321 31.483 31.823 -0.031 0.000 0.654 280 V HN 0.098 nan 8.190 nan 0.000 0.451 281 V N -0.611 119.221 119.914 -0.137 0.000 2.229 281 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 281 V C 2.316 178.287 176.094 -0.205 0.000 1.042 281 V CA 1.789 63.990 62.300 -0.164 0.000 1.000 281 V CB -0.564 31.166 31.823 -0.155 0.000 0.637 281 V HN 0.388 nan 8.190 nan 0.000 0.446 282 L N -0.192 120.838 121.223 -0.322 0.000 2.187 282 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 282 L C 2.144 178.905 176.870 -0.183 0.000 1.100 282 L CA 1.830 56.485 54.840 -0.309 0.000 0.765 282 L CB -0.720 41.035 42.059 -0.507 0.000 0.904 282 L HN 0.300 nan 8.230 nan 0.000 0.437 283 K N -0.904 119.406 120.400 -0.149 0.000 2.374 283 K HA 0.262 4.582 4.320 -0.000 0.000 0.196 283 K C 0.971 177.531 176.600 -0.068 0.000 1.023 283 K CA 0.528 56.761 56.287 -0.089 0.000 1.103 283 K CB 0.165 32.624 32.500 -0.067 0.000 0.848 283 K HN 0.285 nan 8.250 nan 0.000 0.528 284 G N 2.556 111.300 108.800 -0.094 0.000 2.323 284 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.292 284 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.292 284 G C -0.051 174.787 174.900 -0.103 0.000 1.040 284 G CA 0.109 45.154 45.100 -0.093 0.000 0.942 284 G HN 0.172 nan 8.290 nan 0.000 0.506 285 L N -0.554 120.586 121.223 -0.139 0.000 2.418 285 L HA 0.607 4.947 4.340 -0.000 0.000 0.265 285 L C 0.564 177.277 176.870 -0.261 0.000 1.143 285 L CA -0.834 53.953 54.840 -0.088 0.000 0.809 285 L CB 0.932 42.964 42.059 -0.045 0.000 1.124 285 L HN 0.273 nan 8.230 nan 0.000 0.456 286 H N 1.811 120.876 119.070 -0.008 0.000 2.529 286 H HA 0.563 5.119 4.556 -0.000 0.000 0.348 286 H C -0.822 174.498 175.328 -0.014 0.000 1.079 286 H CA -0.340 55.704 56.048 -0.007 0.000 1.198 286 H CB 1.723 31.480 29.762 -0.009 0.000 1.521 286 H HN 0.344 nan 8.280 nan 0.000 0.514 287 I N 2.172 122.786 120.570 0.073 0.000 2.406 287 I HA 0.623 4.793 4.170 -0.000 0.000 0.290 287 I C -0.418 175.715 176.117 0.027 0.000 0.999 287 I CA -0.768 60.549 61.300 0.029 0.000 1.124 287 I CB 1.591 39.624 38.000 0.055 0.000 1.289 287 I HN 0.624 nan 8.210 nan 0.000 0.441 288 A N 4.529 127.338 122.820 -0.018 0.000 2.359 288 A HA 0.781 5.101 4.320 -0.000 0.000 0.303 288 A C -0.136 177.416 177.584 -0.054 0.000 1.066 288 A CA -0.580 51.445 52.037 -0.020 0.000 0.730 288 A CB 1.318 20.314 19.000 -0.007 0.000 1.211 288 A HN 0.799 nan 8.150 nan 0.000 0.439 289 G N 0.710 109.487 108.800 -0.038 0.000 2.353 289 G HA2 0.492 4.452 3.960 -0.000 0.000 0.284 289 G HA3 0.492 4.452 3.960 -0.000 0.000 0.284 289 G C -0.207 174.675 174.900 -0.030 0.000 1.172 289 G CA -0.001 45.071 45.100 -0.047 0.000 0.854 289 G HN 0.889 nan 8.290 nan 0.000 0.485 290 S N 0.808 116.484 115.700 -0.039 0.000 2.532 290 S HA 0.624 5.094 4.470 -0.000 0.000 0.299 290 S C -0.672 173.911 174.600 -0.028 0.000 1.105 290 S CA -0.694 57.505 58.200 -0.002 0.000 1.018 290 S CB 0.651 63.838 63.200 -0.021 0.000 1.021 290 S HN 0.465 nan 8.310 nan 0.000 0.483 291 I N 5.223 125.800 120.570 0.012 0.000 2.362 291 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 291 I C 0.960 177.082 176.117 0.009 0.000 0.994 291 I CA -0.840 60.446 61.300 -0.024 0.000 1.158 291 I CB 0.767 38.772 38.000 0.007 0.000 1.315 291 I HN 0.641 nan 8.210 nan 0.000 0.451 292 V N 3.001 122.892 119.914 -0.039 0.000 0.691 292 V HA -0.188 3.932 4.120 -0.000 0.000 0.092 292 V C 0.477 176.585 176.094 0.022 0.000 0.773 292 V CA 0.765 63.070 62.300 0.009 0.000 3.097 292 V CB -1.865 30.018 31.823 0.101 0.000 0.184 292 V HN 1.662 nan 8.190 nan 0.000 0.073 293 G N -2.471 106.363 108.800 0.057 0.000 2.677 293 G HA2 0.597 4.557 3.960 -0.000 0.000 0.291 293 G HA3 0.597 4.557 3.960 -0.000 0.000 0.291 293 G C -0.825 174.093 174.900 0.030 0.000 1.435 293 G CA 0.110 45.218 45.100 0.013 0.000 0.826 293 G HN 1.150 nan 8.290 nan 0.000 0.491 294 T N -0.335 114.194 114.554 -0.042 0.000 2.748 294 T HA 0.158 4.508 4.350 -0.000 0.000 0.304 294 T C 1.998 176.706 174.700 0.013 0.000 1.041 294 T CA -0.036 62.042 62.100 -0.035 0.000 1.033 294 T CB 0.592 69.362 68.868 -0.163 0.000 0.995 294 T HN 0.480 nan 8.240 nan 0.000 0.536 295 R N 0.824 121.334 120.500 0.017 0.000 2.096 295 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 295 R C 2.587 178.885 176.300 -0.004 0.000 1.127 295 R CA 1.394 57.495 56.100 0.003 0.000 0.968 295 R CB -0.470 29.792 30.300 -0.064 0.000 0.861 295 R HN 0.663 nan 8.270 nan 0.000 0.440 296 A N 1.410 124.218 122.820 -0.021 0.000 1.877 296 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 296 A C 1.582 179.192 177.584 0.043 0.000 1.186 296 A CA 1.742 53.775 52.037 -0.006 0.000 0.620 296 A CB -0.398 18.582 19.000 -0.033 0.000 0.822 296 A HN 0.184 nan 8.150 nan 0.000 0.443 297 D N -0.326 120.096 120.400 0.037 0.000 2.104 297 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 297 D C 1.878 178.273 176.300 0.158 0.000 0.994 297 D CA 1.513 55.593 54.000 0.134 0.000 0.830 297 D CB -0.461 40.364 40.800 0.042 0.000 0.959 297 D HN 0.347 nan 8.370 nan 0.000 0.452 298 L N 1.242 122.517 121.223 0.088 0.000 2.012 298 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 298 L C 2.101 179.006 176.870 0.059 0.000 1.073 298 L CA 1.729 56.614 54.840 0.076 0.000 0.748 298 L CB -0.599 41.504 42.059 0.074 0.000 0.891 298 L HN -0.092 nan 8.230 nan 0.000 0.431 299 Q N -0.174 119.654 119.800 0.046 0.000 2.119 299 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 299 Q C 2.165 178.183 176.000 0.031 0.000 0.972 299 Q CA 1.777 57.597 55.803 0.029 0.000 0.847 299 Q CB -0.279 28.465 28.738 0.011 0.000 0.903 299 Q HN 0.684 nan 8.270 nan 0.000 0.433 300 E N 0.732 120.967 120.200 0.059 0.000 2.072 300 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 300 E C 1.974 178.583 176.600 0.015 0.000 0.985 300 E CA 0.956 57.397 56.400 0.069 0.000 0.801 300 E CB -0.097 29.743 29.700 0.233 0.000 0.750 300 E HN 0.333 nan 8.360 nan 0.000 0.452 301 A N 1.173 123.923 122.820 -0.117 0.000 1.877 301 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 301 A C 2.193 179.865 177.584 0.145 0.000 1.186 301 A CA 1.141 53.103 52.037 -0.124 0.000 0.620 301 A CB -0.686 18.238 19.000 -0.126 0.000 0.822 301 A HN 0.137 nan 8.150 nan 0.000 0.443 302 L N -0.454 120.819 121.223 0.082 0.000 2.083 302 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 302 L C 1.982 178.876 176.870 0.041 0.000 1.083 302 L CA 1.287 56.169 54.840 0.068 0.000 0.752 302 L CB -0.588 41.496 42.059 0.041 0.000 0.899 302 L HN 0.314 nan 8.230 nan 0.000 0.433 303 D N -0.226 120.183 120.400 0.015 0.000 2.144 303 D HA -0.175 4.464 4.640 -0.000 0.000 0.199 303 D C 2.097 178.330 176.300 -0.112 0.000 0.984 303 D CA 1.330 55.286 54.000 -0.073 0.000 0.834 303 D CB -0.164 40.550 40.800 -0.144 0.000 0.955 303 D HN 0.214 nan 8.370 nan 0.000 0.465 304 F N 1.468 121.337 119.950 -0.135 0.000 2.171 304 F HA -0.137 4.389 4.527 -0.000 0.000 0.300 304 F C 2.502 178.184 175.800 -0.198 0.000 1.090 304 F CA 1.098 58.982 58.000 -0.194 0.000 1.293 304 F CB -0.375 38.438 39.000 -0.311 0.000 1.013 304 F HN -0.075 nan 8.300 nan 0.000 0.486 305 A N -0.033 122.807 122.820 0.035 0.000 1.930 305 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 305 A C 2.528 180.089 177.584 -0.038 0.000 1.175 305 A CA 1.583 53.607 52.037 -0.022 0.000 0.627 305 A CB -1.554 17.453 19.000 0.011 0.000 0.815 305 A HN 0.391 nan 8.150 nan 0.000 0.443 306 G N -0.719 108.055 108.800 -0.042 0.000 2.432 306 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 306 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 306 G C 1.284 176.140 174.900 -0.074 0.000 1.135 306 G CA 0.852 45.916 45.100 -0.059 0.000 0.767 306 G HN 0.437 nan 8.290 nan 0.000 0.550 307 E N 0.235 120.378 120.200 -0.095 0.000 2.482 307 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 307 E C 2.009 178.562 176.600 -0.080 0.000 1.047 307 E CA 0.604 56.941 56.400 -0.106 0.000 0.869 307 E CB -0.183 29.419 29.700 -0.163 0.000 0.836 307 E HN 0.443 nan 8.360 nan 0.000 0.520 308 G N 1.044 109.803 108.800 -0.068 0.000 2.143 308 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.249 308 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.249 308 G C 0.963 175.825 174.900 -0.062 0.000 0.981 308 G CA 0.582 45.646 45.100 -0.060 0.000 0.665 308 G HN 0.350 nan 8.290 nan 0.000 0.528 309 L N -0.769 120.416 121.223 -0.063 0.000 2.341 309 L HA 0.269 4.608 4.340 -0.000 0.000 0.214 309 L C 0.730 177.522 176.870 -0.130 0.000 1.115 309 L CA 0.628 55.436 54.840 -0.054 0.000 0.820 309 L CB 0.194 42.274 42.059 0.035 0.000 0.944 309 L HN 0.173 nan 8.230 nan 0.000 0.452 310 V N 0.077 119.885 119.914 -0.177 0.000 2.686 310 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 310 V C -0.686 175.320 176.094 -0.147 0.000 1.065 310 V CA -0.803 61.331 62.300 -0.277 0.000 0.894 310 V CB 2.085 33.531 31.823 -0.628 0.000 1.004 310 V HN 0.088 nan 8.190 nan 0.000 0.424 311 K N 3.213 123.550 120.400 -0.104 0.000 2.578 311 K HA 0.743 5.062 4.320 -0.000 0.000 0.250 311 K C -0.412 176.188 176.600 -0.000 0.000 0.955 311 K CA -0.428 55.835 56.287 -0.041 0.000 0.825 311 K CB 2.446 34.929 32.500 -0.028 0.000 1.151 311 K HN 0.822 nan 8.250 nan 0.000 0.432 312 A N 1.955 124.799 122.820 0.041 0.000 2.407 312 A HA 0.231 4.551 4.320 -0.000 0.000 0.248 312 A C 0.008 177.711 177.584 0.198 0.000 1.082 312 A CA 0.102 52.240 52.037 0.169 0.000 0.785 312 A CB 0.177 19.279 19.000 0.170 0.000 1.020 312 A HN 0.587 nan 8.150 nan 0.000 0.489 313 T N 3.314 118.085 114.554 0.362 0.000 2.747 313 T HA 0.464 4.814 4.350 -0.000 0.000 0.301 313 T C 0.278 174.909 174.700 -0.114 0.000 0.952 313 T CA 0.219 62.335 62.100 0.027 0.000 0.983 313 T CB -0.801 68.040 68.868 -0.044 0.000 0.930 313 T HN 0.551 nan 8.240 nan 0.000 0.494 314 I N 0.056 120.514 120.570 -0.186 0.000 2.863 314 I HA 0.691 4.861 4.170 -0.000 0.000 0.311 314 I C -0.647 175.193 176.117 -0.463 0.000 1.026 314 I CA -1.103 60.081 61.300 -0.193 0.000 1.077 314 I CB 2.025 39.994 38.000 -0.052 0.000 1.262 314 I HN 0.390 nan 8.210 nan 0.000 0.461 315 H N 2.017 121.085 119.070 -0.003 0.000 2.759 315 H HA 0.433 4.989 4.556 -0.000 0.000 0.354 315 H C -2.656 172.667 175.328 -0.008 0.000 1.074 315 H CA -1.373 54.670 56.048 -0.008 0.000 1.226 315 H CB 2.398 32.148 29.762 -0.019 0.000 1.648 315 H HN 0.483 nan 8.280 nan 0.000 0.529 316 P HA 0.234 nan 4.420 nan 0.000 0.272 316 P C 0.061 177.378 177.300 0.029 0.000 1.223 316 P CA -0.120 63.007 63.100 0.044 0.000 0.784 316 P CB 1.372 33.092 31.700 0.032 0.000 0.923 317 G N 1.174 109.972 108.800 -0.003 0.000 2.690 317 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 317 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 317 G C -1.546 173.324 174.900 -0.049 0.000 1.399 317 G CA -0.793 44.289 45.100 -0.030 0.000 0.890 317 G HN 0.340 nan 8.290 nan 0.000 0.485 318 K N 1.158 121.522 120.400 -0.061 0.000 2.207 318 K HA 0.382 4.701 4.320 -0.000 0.000 0.255 318 K C 0.966 177.507 176.600 -0.097 0.000 0.941 318 K CA -0.910 55.338 56.287 -0.065 0.000 0.825 318 K CB 2.855 35.327 32.500 -0.046 0.000 1.119 318 K HN 0.293 nan 8.250 nan 0.000 0.430 319 L N 1.884 123.046 121.223 -0.102 0.000 2.081 319 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 319 L C 0.998 177.805 176.870 -0.106 0.000 1.080 319 L CA 1.746 56.507 54.840 -0.131 0.000 0.754 319 L CB -0.027 41.978 42.059 -0.090 0.000 0.893 319 L HN 0.747 nan 8.230 nan 0.000 0.433 320 D N -0.116 120.242 120.400 -0.070 0.000 2.310 320 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 320 D C 0.802 177.067 176.300 -0.057 0.000 0.965 320 D CA 0.942 54.910 54.000 -0.054 0.000 0.879 320 D CB 0.015 40.793 40.800 -0.037 0.000 0.921 320 D HN 0.445 nan 8.370 nan 0.000 0.510 321 D N 0.008 120.366 120.400 -0.071 0.000 2.424 321 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 321 D C 1.766 178.013 176.300 -0.088 0.000 1.150 321 D CA -0.354 53.606 54.000 -0.067 0.000 0.831 321 D CB 0.349 41.115 40.800 -0.057 0.000 0.981 321 D HN 0.099 nan 8.370 nan 0.000 0.500 322 I N 1.335 121.833 120.570 -0.120 0.000 2.264 322 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 322 I C 1.569 177.631 176.117 -0.092 0.000 1.111 322 I CA 1.387 62.592 61.300 -0.159 0.000 1.382 322 I CB -0.088 37.764 38.000 -0.247 0.000 1.060 322 I HN -0.072 nan 8.210 nan 0.000 0.418 323 N N 0.547 119.211 118.700 -0.060 0.000 2.142 323 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 323 N C 1.710 177.196 175.510 -0.040 0.000 1.023 323 N CA 1.518 54.546 53.050 -0.038 0.000 0.852 323 N CB -0.356 38.116 38.487 -0.025 0.000 0.998 323 N HN 0.536 nan 8.380 nan 0.000 0.424 324 Q N 0.687 120.461 119.800 -0.043 0.000 2.167 324 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 324 Q C 2.201 178.173 176.000 -0.046 0.000 0.970 324 Q CA 0.701 56.480 55.803 -0.040 0.000 0.855 324 Q CB -0.582 28.134 28.738 -0.037 0.000 0.911 324 Q HN 0.455 nan 8.270 nan 0.000 0.438 325 I N 0.761 121.296 120.570 -0.058 0.000 2.202 325 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 325 I C 2.310 178.393 176.117 -0.057 0.000 1.091 325 I CA 0.912 62.175 61.300 -0.061 0.000 1.368 325 I CB -0.215 37.735 38.000 -0.083 0.000 1.058 325 I HN 0.082 nan 8.210 nan 0.000 0.410 326 L N 0.173 121.362 121.223 -0.057 0.000 2.141 326 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 326 L C 2.005 178.834 176.870 -0.068 0.000 1.094 326 L CA 0.992 55.795 54.840 -0.061 0.000 0.763 326 L CB -0.622 41.413 42.059 -0.041 0.000 0.908 326 L HN 0.260 nan 8.230 nan 0.000 0.437 327 D N -0.371 119.999 120.400 -0.050 0.000 2.117 327 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 327 D C 2.139 178.417 176.300 -0.038 0.000 0.982 327 D CA 0.973 54.948 54.000 -0.040 0.000 0.828 327 D CB -0.032 40.750 40.800 -0.031 0.000 0.967 327 D HN 0.333 nan 8.370 nan 0.000 0.464 328 Q N -0.266 119.510 119.800 -0.040 0.000 2.124 328 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 328 Q C 2.124 178.106 176.000 -0.030 0.000 0.977 328 Q CA 0.915 56.697 55.803 -0.036 0.000 0.850 328 Q CB -0.009 28.703 28.738 -0.043 0.000 0.901 328 Q HN 0.252 nan 8.270 nan 0.000 0.429 329 M N -0.352 119.221 119.600 -0.044 0.000 2.156 329 M HA -0.142 4.337 4.480 -0.000 0.000 0.264 329 M C 1.859 178.137 176.300 -0.037 0.000 1.067 329 M CA 1.342 56.615 55.300 -0.045 0.000 1.131 329 M CB 0.090 32.624 32.600 -0.110 0.000 1.368 329 M HN 0.027 nan 8.290 nan 0.000 0.416 330 R N 0.244 120.703 120.500 -0.067 0.000 2.103 330 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 330 R C 1.921 178.233 176.300 0.020 0.000 1.142 330 R CA 1.621 57.702 56.100 -0.031 0.000 0.960 330 R CB -0.593 29.685 30.300 -0.037 0.000 0.858 330 R HN 0.490 nan 8.270 nan 0.000 0.439 331 A N 0.143 122.967 122.820 0.008 0.000 2.278 331 A HA 0.233 4.553 4.320 -0.000 0.000 0.212 331 A C 1.223 178.822 177.584 0.025 0.000 1.213 331 A CA 0.515 52.562 52.037 0.015 0.000 0.840 331 A CB -0.198 18.803 19.000 0.002 0.000 0.866 331 A HN 0.441 nan 8.150 nan 0.000 0.489 332 G N -0.306 108.518 108.800 0.039 0.000 2.305 332 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.287 332 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.287 332 G C 0.345 175.257 174.900 0.021 0.000 1.036 332 G CA 0.672 45.800 45.100 0.047 0.000 0.887 332 G HN 0.672 nan 8.290 nan 0.000 0.505 333 Q N -1.052 118.749 119.800 0.002 0.000 2.204 333 Q HA 0.394 4.734 4.340 -0.000 0.000 0.209 333 Q C 0.898 176.872 176.000 -0.043 0.000 0.861 333 Q CA 0.010 55.801 55.803 -0.020 0.000 0.971 333 Q CB 0.736 29.457 28.738 -0.028 0.000 1.095 333 Q HN 0.695 nan 8.270 nan 0.000 0.486 334 I N 1.155 121.710 120.570 -0.026 0.000 2.359 334 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 334 I C 0.176 176.277 176.117 -0.027 0.000 0.987 334 I CA -0.555 60.721 61.300 -0.040 0.000 1.225 334 I CB 1.483 39.481 38.000 -0.003 0.000 1.366 334 I HN 0.061 nan 8.210 nan 0.000 0.466 335 E N 5.718 125.894 120.200 -0.041 0.000 2.044 335 E HA 0.410 4.760 4.350 -0.000 0.000 0.282 335 E C 0.648 177.252 176.600 0.007 0.000 1.031 335 E CA 0.295 56.702 56.400 0.012 0.000 0.824 335 E CB 0.504 30.252 29.700 0.080 0.000 1.076 335 E HN 0.857 nan 8.360 nan 0.000 0.395 336 G N 4.557 113.251 108.800 -0.176 0.000 2.609 336 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.288 336 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.288 336 G C -0.204 174.575 174.900 -0.201 0.000 1.211 336 G CA 0.359 45.127 45.100 -0.553 0.000 0.963 336 G HN 0.605 nan 8.290 nan 0.000 0.541 337 R N -0.154 120.294 120.500 -0.086 0.000 2.744 337 R HA 0.805 5.145 4.340 -0.000 0.000 0.279 337 R C -0.814 175.541 176.300 0.091 0.000 0.977 337 R CA -0.788 55.345 56.100 0.055 0.000 0.906 337 R CB 1.176 31.547 30.300 0.118 0.000 1.197 337 R HN 0.569 nan 8.270 nan 0.000 0.463 338 I N 3.373 123.992 120.570 0.082 0.000 2.354 338 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 338 I C -0.709 175.435 176.117 0.046 0.000 0.989 338 I CA -0.993 60.352 61.300 0.075 0.000 1.188 338 I CB 1.888 39.910 38.000 0.037 0.000 1.342 338 I HN 0.208 nan 8.210 nan 0.000 0.457 339 V N 7.475 127.413 119.914 0.039 0.000 2.409 339 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 339 V C 0.212 176.304 176.094 -0.003 0.000 1.020 339 V CA -0.672 61.643 62.300 0.025 0.000 0.848 339 V CB 1.659 33.505 31.823 0.038 0.000 0.990 339 V HN 0.494 nan 8.190 nan 0.000 0.430 340 L N 4.522 125.725 121.223 -0.034 0.000 2.426 340 L HA 0.389 4.729 4.340 -0.000 0.000 0.271 340 L C 0.409 177.253 176.870 -0.044 0.000 1.169 340 L CA 0.108 54.909 54.840 -0.065 0.000 0.836 340 L CB 0.381 42.363 42.059 -0.128 0.000 1.112 340 L HN 0.627 nan 8.230 nan 0.000 0.465 341 E N 3.375 123.550 120.200 -0.043 0.000 2.165 341 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 341 E C -0.632 175.939 176.600 -0.049 0.000 0.889 341 E CA -0.789 55.590 56.400 -0.036 0.000 0.756 341 E CB 1.986 31.679 29.700 -0.011 0.000 1.131 341 E HN 0.414 nan 8.360 nan 0.000 0.411 342 M N 0.000 119.559 119.600 -0.069 0.000 2.572 342 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 342 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 342 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 342 M HN 0.000 nan 8.290 nan 0.000 0.411