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 1onp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 2.337 122.709 120.400 -0.048 0.000 2.202 2 K HA 0.461 4.774 4.320 -0.012 0.000 0.264 2 K C -0.608 176.053 176.600 0.102 0.000 1.010 2 K CA -0.340 55.971 56.287 0.041 0.000 0.940 2 K CB 0.977 33.533 32.500 0.093 0.000 0.983 2 K HN 0.668 nan 8.250 nan 0.000 0.475 3 Q N 2.287 122.155 119.800 0.114 0.000 2.321 3 Q HA 0.443 4.776 4.340 -0.012 0.000 0.270 3 Q C -0.554 175.510 176.000 0.108 0.000 1.032 3 Q CA -0.633 55.238 55.803 0.113 0.000 0.784 3 Q CB 1.725 30.512 28.738 0.081 0.000 1.264 3 Q HN 0.449 nan 8.270 nan 0.000 0.448 4 L N -1.512 119.771 121.223 0.101 0.000 2.256 4 L HA 0.867 5.200 4.340 -0.012 0.000 0.261 4 L C -0.283 176.600 176.870 0.022 0.000 1.022 4 L CA -0.996 53.877 54.840 0.055 0.000 0.828 4 L CB 2.040 44.121 42.059 0.037 0.000 1.374 4 L HN 0.265 nan 8.230 nan 0.000 0.436 5 T N 1.088 115.641 114.554 -0.002 0.000 2.881 5 T HA 0.656 4.999 4.350 -0.012 0.000 0.290 5 T C -0.609 174.071 174.700 -0.034 0.000 1.000 5 T CA -0.241 61.851 62.100 -0.013 0.000 0.978 5 T CB 1.402 70.258 68.868 -0.019 0.000 0.997 5 T HN 0.398 nan 8.240 nan 0.000 0.443 6 I N 3.811 124.357 120.570 -0.041 0.000 2.404 6 I HA 0.414 4.577 4.170 -0.012 0.000 0.293 6 I C -0.428 175.667 176.117 -0.036 0.000 0.992 6 I CA -0.836 60.432 61.300 -0.054 0.000 1.149 6 I CB 1.577 39.528 38.000 -0.082 0.000 1.315 6 I HN 0.343 nan 8.210 nan 0.000 0.446 7 L N 6.560 127.762 121.223 -0.034 0.000 2.360 7 L HA 0.500 4.833 4.340 -0.012 0.000 0.265 7 L C 0.522 177.379 176.870 -0.021 0.000 1.066 7 L CA -0.299 54.526 54.840 -0.024 0.000 0.929 7 L CB 0.671 42.716 42.059 -0.023 0.000 1.306 7 L HN 1.030 nan 8.230 nan 0.000 0.434 8 G N 0.999 109.790 108.800 -0.017 0.000 2.468 8 G HA2 -0.220 3.733 3.960 -0.012 0.000 0.143 8 G HA3 -0.220 3.733 3.960 -0.012 0.000 0.143 8 G C 0.593 175.483 174.900 -0.017 0.000 1.065 8 G CA 0.050 45.142 45.100 -0.013 0.000 0.776 8 G HN 0.644 nan 8.290 nan 0.000 0.486 9 S N -0.930 114.760 115.700 -0.016 0.000 2.595 9 S HA 0.065 4.528 4.470 -0.012 0.000 0.235 9 S C 1.889 176.485 174.600 -0.006 0.000 0.974 9 S CA 1.805 59.992 58.200 -0.022 0.000 0.942 9 S CB -0.215 62.973 63.200 -0.019 0.000 0.766 9 S HN 1.397 nan 8.310 nan 0.000 0.536 10 T N -3.178 111.377 114.554 0.001 0.000 2.985 10 T HA 0.439 4.782 4.350 -0.012 0.000 0.254 10 T C 1.081 175.786 174.700 0.008 0.000 1.021 10 T CA 0.146 62.252 62.100 0.010 0.000 0.957 10 T CB -0.047 68.829 68.868 0.013 0.000 1.047 10 T HN 0.390 nan 8.240 nan 0.000 0.511 11 G N 0.896 109.698 108.800 0.002 0.000 2.553 11 G HA2 0.370 4.323 3.960 -0.012 0.000 0.278 11 G HA3 0.370 4.323 3.960 -0.012 0.000 0.278 11 G C 1.061 175.965 174.900 0.007 0.000 1.349 11 G CA 0.113 45.216 45.100 0.004 0.000 1.037 11 G HN 0.159 nan 8.290 nan 0.000 0.508 12 S N -1.210 114.497 115.700 0.011 0.000 2.351 12 S HA -0.140 4.323 4.470 -0.012 0.000 0.220 12 S C 2.392 177.001 174.600 0.015 0.000 1.035 12 S CA 1.525 59.737 58.200 0.019 0.000 1.031 12 S CB -0.463 62.755 63.200 0.031 0.000 0.928 12 S HN 0.407 nan 8.310 nan 0.000 0.433 13 I N 1.170 121.747 120.570 0.010 0.000 2.614 13 I HA -0.049 4.115 4.170 -0.012 0.000 0.258 13 I C 2.471 178.574 176.117 -0.023 0.000 1.189 13 I CA 0.807 62.107 61.300 0.000 0.000 1.462 13 I CB -0.652 37.349 38.000 0.001 0.000 1.092 13 I HN 0.475 nan 8.210 nan 0.000 0.442 14 G N 0.119 108.905 108.800 -0.023 0.000 2.414 14 G HA2 -0.218 3.735 3.960 -0.012 0.000 0.215 14 G HA3 -0.218 3.735 3.960 -0.012 0.000 0.215 14 G C 1.680 176.551 174.900 -0.048 0.000 1.188 14 G CA 0.844 45.920 45.100 -0.041 0.000 0.783 14 G HN 0.401 nan 8.290 nan 0.000 0.537 15 C N 0.832 120.121 119.300 -0.018 0.000 2.425 15 C HA 0.002 4.455 4.460 -0.012 0.000 0.277 15 C C 3.394 178.377 174.990 -0.011 0.000 1.280 15 C CA 1.195 60.212 59.018 -0.002 0.000 1.744 15 C CB -0.889 26.863 27.740 0.019 0.000 1.989 15 C HN 0.391 nan 8.230 nan 0.000 0.491 16 S N 0.545 116.238 115.700 -0.013 0.000 2.382 16 S HA -0.158 4.305 4.470 -0.012 0.000 0.228 16 S C 1.909 176.481 174.600 -0.048 0.000 1.027 16 S CA 1.966 60.159 58.200 -0.012 0.000 0.991 16 S CB -0.484 62.716 63.200 0.000 0.000 0.823 16 S HN 0.724 nan 8.310 nan 0.000 0.469 17 T N 2.455 116.958 114.554 -0.086 0.000 2.867 17 T HA 0.111 4.454 4.350 -0.012 0.000 0.268 17 T C 1.648 176.219 174.700 -0.215 0.000 1.057 17 T CA 0.740 62.747 62.100 -0.155 0.000 1.136 17 T CB -0.227 68.542 68.868 -0.164 0.000 0.874 17 T HN 0.259 nan 8.240 nan 0.000 0.466 18 L N 0.521 121.626 121.223 -0.198 0.000 2.179 18 L HA 0.009 4.342 4.340 -0.012 0.000 0.208 18 L C 2.377 179.227 176.870 -0.035 0.000 1.096 18 L CA 1.027 55.686 54.840 -0.302 0.000 0.779 18 L CB -0.321 41.615 42.059 -0.205 0.000 0.922 18 L HN 0.191 nan 8.230 nan 0.000 0.443 19 D N -0.536 119.860 120.400 -0.005 0.000 2.224 19 D HA -0.124 4.509 4.640 -0.012 0.000 0.205 19 D C 2.098 178.401 176.300 0.004 0.000 0.965 19 D CA 0.636 54.638 54.000 0.004 0.000 0.852 19 D CB 0.367 41.176 40.800 0.015 0.000 0.947 19 D HN -0.016 nan 8.370 nan 0.000 0.494 20 V N -0.358 119.543 119.914 -0.021 0.000 2.453 20 V HA -0.141 3.972 4.120 -0.012 0.000 0.247 20 V C 2.434 178.528 176.094 -0.000 0.000 1.048 20 V CA 0.927 63.218 62.300 -0.016 0.000 1.049 20 V CB -0.133 31.609 31.823 -0.135 0.000 0.672 20 V HN 0.128 nan 8.190 nan 0.000 0.457 21 V N -0.052 119.817 119.914 -0.075 0.000 2.427 21 V HA -0.208 3.905 4.120 -0.012 0.000 0.248 21 V C 2.534 178.801 176.094 0.288 0.000 1.051 21 V CA 2.078 64.420 62.300 0.071 0.000 1.048 21 V CB -0.747 30.982 31.823 -0.157 0.000 0.666 21 V HN 0.462 nan 8.190 nan 0.000 0.456 22 R N -0.578 120.099 120.500 0.296 0.000 2.070 22 R HA -0.166 4.167 4.340 -0.012 0.000 0.233 22 R C 2.352 178.732 176.300 0.133 0.000 1.137 22 R CA 1.669 57.917 56.100 0.247 0.000 0.945 22 R CB -0.276 30.078 30.300 0.091 0.000 0.845 22 R HN 0.523 nan 8.270 nan 0.000 0.430 23 H N -0.387 118.783 119.070 0.166 0.000 2.559 23 H HA 0.100 4.649 4.556 -0.012 0.000 0.273 23 H C 0.114 175.534 175.328 0.153 0.000 1.000 23 H CA 0.639 56.765 56.048 0.130 0.000 1.195 23 H CB 0.165 29.991 29.762 0.107 0.000 1.368 23 H HN 0.199 nan 8.280 nan 0.000 0.592 24 N N 0.645 119.539 118.700 0.322 0.000 2.672 24 N HA 0.062 4.795 4.740 -0.012 0.000 0.295 24 N C -2.057 173.617 175.510 0.274 0.000 1.924 24 N CA -0.839 52.405 53.050 0.323 0.000 0.851 24 N CB 1.642 40.459 38.487 0.551 0.000 1.281 24 N HN 0.224 nan 8.380 nan 0.000 0.494 25 P HA -0.074 nan 4.420 nan 0.000 0.223 25 P C 0.653 177.948 177.300 -0.008 0.000 1.151 25 P CA 1.007 64.184 63.100 0.130 0.000 0.787 25 P CB 0.518 32.280 31.700 0.104 0.000 0.788 26 E N -0.933 119.168 120.200 -0.164 0.000 2.268 26 E HA -0.153 4.190 4.350 -0.012 0.000 0.195 26 E C 1.507 177.824 176.600 -0.472 0.000 0.995 26 E CA 0.812 57.007 56.400 -0.342 0.000 0.836 26 E CB -0.309 29.101 29.700 -0.484 0.000 0.763 26 E HN 0.560 nan 8.360 nan 0.000 0.491 27 H N -1.550 117.395 119.070 -0.208 0.000 2.855 27 H HA 0.194 4.744 4.556 -0.010 0.000 0.259 27 H C 0.017 174.898 175.328 -0.745 0.000 0.972 27 H CA 0.196 55.932 56.048 -0.521 0.000 1.213 27 H CB 0.492 29.773 29.762 -0.802 0.000 1.451 27 H HN -0.013 nan 8.280 nan 0.000 0.484 28 F N 0.997 121.031 119.950 0.139 0.000 2.522 28 F HA 0.547 5.067 4.527 -0.012 0.000 0.324 28 F C 0.419 176.265 175.800 0.076 0.000 1.077 28 F CA -1.100 56.956 58.000 0.094 0.000 0.944 28 F CB 2.072 41.116 39.000 0.073 0.000 1.175 28 F HN -0.199 nan 8.300 nan 0.000 0.468 29 R N 1.233 121.878 120.500 0.242 0.000 2.548 29 R HA 0.733 5.066 4.340 -0.012 0.000 0.280 29 R C -2.335 174.041 176.300 0.127 0.000 1.061 29 R CA -0.602 55.599 56.100 0.168 0.000 0.915 29 R CB 1.801 32.173 30.300 0.120 0.000 1.210 29 R HN 0.532 nan 8.270 nan 0.000 0.442 30 V N 4.776 124.754 119.914 0.107 0.000 2.498 30 V HA 0.196 4.309 4.120 -0.012 0.000 0.279 30 V C 0.586 176.737 176.094 0.096 0.000 1.048 30 V CA -0.329 62.007 62.300 0.060 0.000 0.967 30 V CB 1.529 33.359 31.823 0.012 0.000 0.988 30 V HN 0.772 nan 8.190 nan 0.000 0.473 31 V N 3.134 123.104 119.914 0.093 0.000 3.635 31 V HA 0.552 4.665 4.120 -0.012 0.000 0.266 31 V C 0.553 176.755 176.094 0.180 0.000 1.316 31 V CA 0.983 63.362 62.300 0.131 0.000 1.060 31 V CB 0.764 32.654 31.823 0.112 0.000 0.820 31 V HN 0.952 nan 8.190 nan 0.000 0.447 32 A N 0.217 123.108 122.820 0.119 0.000 2.540 32 A HA 0.752 5.065 4.320 -0.012 0.000 0.297 32 A C -1.574 176.049 177.584 0.066 0.000 1.056 32 A CA -0.310 51.805 52.037 0.129 0.000 0.700 32 A CB 1.363 20.411 19.000 0.080 0.000 1.280 32 A HN 0.135 nan 8.150 nan 0.000 0.398 33 L N 1.930 123.199 121.223 0.077 0.000 2.365 33 L HA 0.752 5.085 4.340 -0.012 0.000 0.273 33 L C -0.967 175.927 176.870 0.041 0.000 1.000 33 L CA -1.056 53.808 54.840 0.041 0.000 0.819 33 L CB 2.125 44.212 42.059 0.048 0.000 1.284 33 L HN 0.489 nan 8.230 nan 0.000 0.418 34 V N 2.254 122.178 119.914 0.018 0.000 2.577 34 V HA 0.860 4.973 4.120 -0.012 0.000 0.303 34 V C -0.123 175.976 176.094 0.008 0.000 1.042 34 V CA -0.288 62.021 62.300 0.014 0.000 0.872 34 V CB 1.592 33.416 31.823 0.001 0.000 0.998 34 V HN 0.943 nan 8.190 nan 0.000 0.423 35 A N 3.267 126.095 122.820 0.013 0.000 2.548 35 A HA 0.981 5.294 4.320 -0.012 0.000 0.282 35 A C 0.826 178.415 177.584 0.008 0.000 1.288 35 A CA 0.202 52.245 52.037 0.010 0.000 0.748 35 A CB 1.110 20.118 19.000 0.014 0.000 1.339 35 A HN 0.904 nan 8.150 nan 0.000 0.475 36 G N -1.176 107.628 108.800 0.008 0.000 2.850 36 G HA2 0.348 4.301 3.960 -0.012 0.000 0.207 36 G HA3 0.348 4.301 3.960 -0.012 0.000 0.207 36 G C 0.849 175.754 174.900 0.008 0.000 1.174 36 G CA 0.760 45.864 45.100 0.006 0.000 0.844 36 G HN 0.565 nan 8.290 nan 0.000 0.635 37 K N -0.740 119.665 120.400 0.008 0.000 2.598 37 K HA 0.142 4.455 4.320 -0.012 0.000 0.214 37 K C 0.333 176.938 176.600 0.010 0.000 1.575 37 K CA -0.320 55.972 56.287 0.008 0.000 1.042 37 K CB 0.585 33.089 32.500 0.006 0.000 1.338 37 K HN 0.114 nan 8.250 nan 0.000 0.590 38 N N 2.230 120.937 118.700 0.010 0.000 2.484 38 N HA -0.045 4.688 4.740 -0.012 0.000 0.295 38 N C 0.603 176.122 175.510 0.015 0.000 1.240 38 N CA 0.215 53.272 53.050 0.012 0.000 1.085 38 N CB 0.247 38.742 38.487 0.013 0.000 1.465 38 N HN -0.090 nan 8.380 nan 0.000 0.496 39 V N 1.928 121.850 119.914 0.013 0.000 2.626 39 V HA -0.210 3.903 4.120 -0.012 0.000 0.252 39 V C 2.041 178.144 176.094 0.015 0.000 1.067 39 V CA 2.019 64.328 62.300 0.015 0.000 1.081 39 V CB -0.886 30.944 31.823 0.012 0.000 0.686 39 V HN 0.614 nan 8.190 nan 0.000 0.468 40 T N 0.666 115.228 114.554 0.014 0.000 2.674 40 T HA -0.287 4.056 4.350 -0.012 0.000 0.265 40 T C 1.979 176.689 174.700 0.017 0.000 1.039 40 T CA 1.946 64.054 62.100 0.013 0.000 1.150 40 T CB -0.298 68.576 68.868 0.011 0.000 0.864 40 T HN 0.496 nan 8.240 nan 0.000 0.427 41 R N 0.312 120.824 120.500 0.020 0.000 2.153 41 R HA 0.137 4.470 4.340 -0.012 0.000 0.218 41 R C 2.403 178.725 176.300 0.035 0.000 1.072 41 R CA 0.805 56.921 56.100 0.026 0.000 0.990 41 R CB -0.394 29.922 30.300 0.026 0.000 0.889 41 R HN 0.246 nan 8.270 nan 0.000 0.452 42 M N 0.295 119.914 119.600 0.032 0.000 2.108 42 M HA -0.101 4.372 4.480 -0.012 0.000 0.261 42 M C 1.634 177.959 176.300 0.042 0.000 1.066 42 M CA 1.594 56.917 55.300 0.039 0.000 1.107 42 M CB -0.071 32.548 32.600 0.031 0.000 1.356 42 M HN 0.075 nan 8.290 nan 0.000 0.406 43 V N 0.110 120.042 119.914 0.030 0.000 2.307 43 V HA -0.265 3.849 4.120 -0.012 0.000 0.245 43 V C 2.357 178.466 176.094 0.026 0.000 1.045 43 V CA 2.243 64.558 62.300 0.025 0.000 1.024 43 V CB -1.005 30.827 31.823 0.015 0.000 0.651 43 V HN 0.612 nan 8.190 nan 0.000 0.449 44 E N 0.120 120.335 120.200 0.025 0.000 2.065 44 E HA -0.333 4.010 4.350 -0.012 0.000 0.201 44 E C 2.257 178.878 176.600 0.035 0.000 1.016 44 E CA 2.180 58.591 56.400 0.019 0.000 0.818 44 E CB -0.122 29.590 29.700 0.020 0.000 0.749 44 E HN 0.723 nan 8.360 nan 0.000 0.453 45 Q N -0.466 119.383 119.800 0.082 0.000 2.079 45 Q HA -0.140 4.193 4.340 -0.012 0.000 0.200 45 Q C 2.512 178.623 176.000 0.185 0.000 0.974 45 Q CA 1.499 57.410 55.803 0.180 0.000 0.840 45 Q CB -0.134 28.719 28.738 0.192 0.000 0.898 45 Q HN 0.404 nan 8.270 nan 0.000 0.430 46 C N 0.521 119.886 119.300 0.110 0.000 2.435 46 C HA -0.059 4.394 4.460 -0.012 0.000 0.279 46 C C 2.503 177.524 174.990 0.053 0.000 1.321 46 C CA 0.453 59.525 59.018 0.089 0.000 1.752 46 C CB -0.844 26.928 27.740 0.054 0.000 1.959 46 C HN 0.462 nan 8.230 nan 0.000 0.500 47 L N 0.237 121.474 121.223 0.023 0.000 2.109 47 L HA -0.113 4.220 4.340 -0.012 0.000 0.207 47 L C 2.708 179.544 176.870 -0.057 0.000 1.086 47 L CA 1.511 56.342 54.840 -0.014 0.000 0.760 47 L CB -0.620 41.427 42.059 -0.019 0.000 0.910 47 L HN 0.431 nan 8.230 nan 0.000 0.437 48 E N 0.057 120.196 120.200 -0.101 0.000 2.051 48 E HA -0.155 4.188 4.350 -0.012 0.000 0.189 48 E C 2.029 178.380 176.600 -0.414 0.000 0.979 48 E CA 1.230 57.448 56.400 -0.303 0.000 0.803 48 E CB 0.054 29.467 29.700 -0.479 0.000 0.761 48 E HN 0.403 nan 8.360 nan 0.000 0.451 49 F N 0.731 120.684 119.950 0.005 0.000 2.619 49 F HA 0.082 4.602 4.527 -0.011 0.000 0.293 49 F C 0.804 176.614 175.800 0.016 0.000 1.119 49 F CA 0.614 58.622 58.000 0.014 0.000 1.445 49 F CB 0.375 39.387 39.000 0.020 0.000 1.119 49 F HN -0.074 nan 8.300 nan 0.000 0.573 50 S N -0.236 115.553 115.700 0.149 0.000 3.766 50 S HA -0.127 4.336 4.470 -0.012 0.000 0.416 50 S C -2.401 172.255 174.600 0.094 0.000 0.902 50 S CA -0.461 57.790 58.200 0.085 0.000 1.283 50 S CB -2.668 60.558 63.200 0.042 0.000 0.891 50 S HN 0.210 nan 8.310 nan 0.000 0.556 51 P HA 0.178 nan 4.420 nan 0.000 0.270 51 P C 0.856 178.188 177.300 0.052 0.000 1.223 51 P CA -0.461 62.701 63.100 0.103 0.000 0.785 51 P CB 0.569 32.337 31.700 0.113 0.000 0.923 52 R N 0.414 120.956 120.500 0.069 0.000 2.235 52 R HA 0.004 4.338 4.340 -0.012 0.000 0.213 52 R C 0.079 176.139 176.300 -0.401 0.000 1.059 52 R CA 1.195 57.231 56.100 -0.106 0.000 0.997 52 R CB -0.233 30.071 30.300 0.008 0.000 0.884 52 R HN 0.560 nan 8.270 nan 0.000 0.462 53 Y N -1.295 119.019 120.300 0.023 0.000 2.588 53 Y HA 0.582 5.125 4.550 -0.012 0.000 0.343 53 Y C -0.465 175.446 175.900 0.019 0.000 1.065 53 Y CA -1.304 56.807 58.100 0.018 0.000 1.038 53 Y CB 1.984 40.452 38.460 0.012 0.000 1.297 53 Y HN -0.163 nan 8.280 nan 0.000 0.467 54 A N 1.204 124.129 122.820 0.175 0.000 2.486 54 A HA 0.889 5.202 4.320 -0.012 0.000 0.300 54 A C -1.991 175.656 177.584 0.104 0.000 1.048 54 A CA -0.695 51.405 52.037 0.106 0.000 0.696 54 A CB 1.384 20.422 19.000 0.063 0.000 1.278 54 A HN 0.484 nan 8.150 nan 0.000 0.405 55 V N 3.253 123.211 119.914 0.072 0.000 2.841 55 V HA 0.665 4.778 4.120 -0.012 0.000 0.310 55 V C -0.636 175.478 176.094 0.034 0.000 1.090 55 V CA -0.593 61.739 62.300 0.054 0.000 0.930 55 V CB 1.991 33.839 31.823 0.041 0.000 1.014 55 V HN 0.948 nan 8.190 nan 0.000 0.425 56 M N 1.501 121.118 119.600 0.028 0.000 2.690 56 M HA 0.512 4.985 4.480 -0.012 0.000 0.302 56 M C 0.492 176.800 176.300 0.015 0.000 1.234 56 M CA -0.657 54.654 55.300 0.020 0.000 0.853 56 M CB 1.732 34.343 32.600 0.019 0.000 1.748 56 M HN 0.565 nan 8.290 nan 0.000 0.469 57 D N 1.209 121.615 120.400 0.010 0.000 2.144 57 D HA -0.079 4.554 4.640 -0.012 0.000 0.199 57 D C -0.025 176.279 176.300 0.007 0.000 0.984 57 D CA 1.564 55.568 54.000 0.007 0.000 0.834 57 D CB 0.072 40.875 40.800 0.005 0.000 0.955 57 D HN 0.690 nan 8.370 nan 0.000 0.465 58 D N -1.472 118.933 120.400 0.008 0.000 2.547 58 D HA 0.185 4.818 4.640 -0.012 0.000 0.231 58 D C 0.695 177.001 176.300 0.010 0.000 1.099 58 D CA -0.744 53.261 54.000 0.008 0.000 0.901 58 D CB 1.558 42.362 40.800 0.006 0.000 1.478 58 D HN -0.344 nan 8.370 nan 0.000 0.471 59 E N 1.263 121.469 120.200 0.009 0.000 2.110 59 E HA -0.157 4.186 4.350 -0.012 0.000 0.193 59 E C 1.913 178.518 176.600 0.009 0.000 0.988 59 E CA 1.948 58.353 56.400 0.010 0.000 0.804 59 E CB -0.638 29.068 29.700 0.009 0.000 0.745 59 E HN 0.548 nan 8.360 nan 0.000 0.458 60 A N 0.189 123.014 122.820 0.007 0.000 1.870 60 A HA -0.296 4.017 4.320 -0.012 0.000 0.219 60 A C 2.518 180.106 177.584 0.007 0.000 1.224 60 A CA 2.617 54.658 52.037 0.006 0.000 0.650 60 A CB -1.246 17.757 19.000 0.005 0.000 0.836 60 A HN 0.346 nan 8.150 nan 0.000 0.454 61 S N -0.502 115.203 115.700 0.008 0.000 2.399 61 S HA -0.013 4.450 4.470 -0.012 0.000 0.231 61 S C 2.200 176.807 174.600 0.012 0.000 1.022 61 S CA 1.225 59.431 58.200 0.010 0.000 0.983 61 S CB -0.445 62.761 63.200 0.010 0.000 0.803 61 S HN 0.840 nan 8.310 nan 0.000 0.480 62 A N 1.502 124.330 122.820 0.013 0.000 1.929 62 A HA -0.012 4.301 4.320 -0.012 0.000 0.216 62 A C 1.963 179.555 177.584 0.013 0.000 1.176 62 A CA 1.379 53.425 52.037 0.016 0.000 0.628 62 A CB -0.424 18.587 19.000 0.019 0.000 0.816 62 A HN 0.449 nan 8.150 nan 0.000 0.444 63 K N -0.430 119.976 120.400 0.010 0.000 2.280 63 K HA -0.020 4.293 4.320 -0.012 0.000 0.202 63 K C 1.696 178.300 176.600 0.007 0.000 1.047 63 K CA 1.142 57.434 56.287 0.008 0.000 0.942 63 K CB -0.175 32.330 32.500 0.007 0.000 0.739 63 K HN 0.540 nan 8.250 nan 0.000 0.457 64 L N 0.393 121.620 121.223 0.007 0.000 2.221 64 L HA -0.018 4.315 4.340 -0.012 0.000 0.202 64 L C 2.092 178.966 176.870 0.007 0.000 1.074 64 L CA 0.336 55.180 54.840 0.006 0.000 0.795 64 L CB -0.148 41.915 42.059 0.007 0.000 0.960 64 L HN 0.187 nan 8.230 nan 0.000 0.458 65 L N 0.497 121.726 121.223 0.010 0.000 2.017 65 L HA -0.213 4.120 4.340 -0.012 0.000 0.208 65 L C 2.403 179.278 176.870 0.008 0.000 1.073 65 L CA 1.918 56.764 54.840 0.011 0.000 0.745 65 L CB -0.744 41.325 42.059 0.016 0.000 0.894 65 L HN 0.152 nan 8.230 nan 0.000 0.432 66 K N -1.256 119.149 120.400 0.008 0.000 2.160 66 K HA -0.184 4.130 4.320 -0.012 0.000 0.206 66 K C 1.813 178.413 176.600 0.001 0.000 1.047 66 K CA 1.949 58.238 56.287 0.004 0.000 0.930 66 K CB -0.128 32.375 32.500 0.005 0.000 0.720 66 K HN 0.498 nan 8.250 nan 0.000 0.450 67 T N 0.709 115.265 114.554 0.002 0.000 2.809 67 T HA -0.039 4.304 4.350 -0.012 0.000 0.260 67 T C 1.691 176.391 174.700 0.000 0.000 1.039 67 T CA 1.241 63.341 62.100 0.001 0.000 1.141 67 T CB -0.002 68.867 68.868 0.002 0.000 0.869 67 T HN 0.228 nan 8.240 nan 0.000 0.437 68 M N 0.550 120.151 119.600 0.002 0.000 2.349 68 M HA 0.161 4.634 4.480 -0.012 0.000 0.266 68 M C 1.983 178.283 176.300 -0.000 0.000 1.076 68 M CA 1.071 56.372 55.300 0.001 0.000 1.126 68 M CB -0.534 32.069 32.600 0.003 0.000 1.392 68 M HN 0.161 nan 8.290 nan 0.000 0.440 69 L N -0.028 121.195 121.223 -0.000 0.000 2.156 69 L HA -0.159 4.174 4.340 -0.012 0.000 0.208 69 L C 2.663 179.530 176.870 -0.006 0.000 1.095 69 L CA 0.895 55.733 54.840 -0.003 0.000 0.770 69 L CB -0.508 41.550 42.059 -0.003 0.000 0.914 69 L HN 0.280 nan 8.230 nan 0.000 0.439 70 Q N 0.519 120.316 119.800 -0.006 0.000 2.020 70 Q HA -0.256 4.077 4.340 -0.012 0.000 0.202 70 Q C 2.160 178.156 176.000 -0.006 0.000 0.982 70 Q CA 1.878 57.677 55.803 -0.007 0.000 0.838 70 Q CB -0.158 28.577 28.738 -0.005 0.000 0.899 70 Q HN 0.400 nan 8.270 nan 0.000 0.423 71 Q N -0.669 119.128 119.800 -0.005 0.000 2.062 71 Q HA -0.237 4.096 4.340 -0.012 0.000 0.209 71 Q C 2.064 178.060 176.000 -0.006 0.000 0.996 71 Q CA 1.845 57.645 55.803 -0.005 0.000 0.859 71 Q CB -0.167 28.569 28.738 -0.004 0.000 0.920 71 Q HN 0.505 nan 8.270 nan 0.000 0.415 72 Q N -1.500 118.296 119.800 -0.007 0.000 2.389 72 Q HA 0.036 4.369 4.340 -0.012 0.000 0.204 72 Q C 1.256 177.249 176.000 -0.011 0.000 0.944 72 Q CA 1.050 56.847 55.803 -0.009 0.000 0.908 72 Q CB 0.747 29.479 28.738 -0.009 0.000 1.002 72 Q HN 0.618 nan 8.270 nan 0.000 0.493 73 G N 1.305 110.098 108.800 -0.011 0.000 2.157 73 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.239 73 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.239 73 G C 0.220 175.111 174.900 -0.015 0.000 0.982 73 G CA 0.427 45.519 45.100 -0.013 0.000 0.650 73 G HN 0.305 nan 8.290 nan 0.000 0.527 74 S N -0.025 115.666 115.700 -0.014 0.000 2.571 74 S HA 0.244 4.707 4.470 -0.012 0.000 0.297 74 S C 1.699 176.284 174.600 -0.024 0.000 1.234 74 S CA 0.647 58.838 58.200 -0.016 0.000 1.120 74 S CB 0.450 63.644 63.200 -0.010 0.000 0.923 74 S HN 0.572 nan 8.310 nan 0.000 0.504 75 R N 3.799 124.281 120.500 -0.030 0.000 2.285 75 R HA -0.015 4.318 4.340 -0.012 0.000 0.213 75 R C 0.524 176.782 176.300 -0.070 0.000 1.068 75 R CA 0.688 56.761 56.100 -0.045 0.000 1.004 75 R CB -0.570 29.704 30.300 -0.044 0.000 0.873 75 R HN 0.618 nan 8.270 nan 0.000 0.467 76 T N 1.769 116.287 114.554 -0.061 0.000 2.765 76 T HA -0.124 4.219 4.350 -0.012 0.000 0.275 76 T C -0.051 174.587 174.700 -0.102 0.000 1.007 76 T CA 0.483 62.534 62.100 -0.082 0.000 1.175 76 T CB 0.274 69.124 68.868 -0.030 0.000 0.993 76 T HN 0.291 nan 8.240 nan 0.000 0.510 77 E N 2.891 122.975 120.200 -0.194 0.000 2.313 77 E HA 0.329 4.672 4.350 -0.012 0.000 0.276 77 E C -0.786 175.780 176.600 -0.056 0.000 1.031 77 E CA -0.674 55.633 56.400 -0.155 0.000 0.857 77 E CB 0.661 30.203 29.700 -0.263 0.000 1.040 77 E HN 0.331 nan 8.360 nan 0.000 0.408 78 V N 6.136 126.049 119.914 -0.002 0.000 2.435 78 V HA 0.380 4.493 4.120 -0.012 0.000 0.290 78 V C 0.225 176.356 176.094 0.063 0.000 1.030 78 V CA -0.533 61.790 62.300 0.039 0.000 0.881 78 V CB 1.089 32.926 31.823 0.023 0.000 0.983 78 V HN 0.665 nan 8.190 nan 0.000 0.445 79 L N 2.662 123.938 121.223 0.087 0.000 2.211 79 L HA 0.838 5.171 4.340 -0.012 0.000 0.259 79 L C 0.018 176.918 176.870 0.049 0.000 1.031 79 L CA -0.423 54.464 54.840 0.077 0.000 0.877 79 L CB 2.337 44.459 42.059 0.105 0.000 1.457 79 L HN 0.708 nan 8.230 nan 0.000 0.466 80 S N -1.484 114.237 115.700 0.035 0.000 2.656 80 S HA 0.804 5.267 4.470 -0.012 0.000 0.273 80 S C -0.604 174.004 174.600 0.014 0.000 1.168 80 S CA 0.233 58.447 58.200 0.023 0.000 0.817 80 S CB 1.540 64.752 63.200 0.019 0.000 1.146 80 S HN 1.257 nan 8.310 nan 0.000 0.475 81 G N 1.637 110.443 108.800 0.009 0.000 2.782 81 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.228 81 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.228 81 G C 0.294 175.194 174.900 -0.001 0.000 1.372 81 G CA 0.710 45.812 45.100 0.003 0.000 0.862 81 G HN 0.898 nan 8.290 nan 0.000 0.547 82 Q N -1.166 118.631 119.800 -0.004 0.000 2.083 82 Q HA -0.103 4.230 4.340 -0.012 0.000 0.198 82 Q C 2.599 178.589 176.000 -0.016 0.000 0.969 82 Q CA 2.108 57.906 55.803 -0.009 0.000 0.838 82 Q CB -0.195 28.538 28.738 -0.009 0.000 0.900 82 Q HN 0.600 nan 8.270 nan 0.000 0.436 83 Q N 0.385 120.175 119.800 -0.016 0.000 2.061 83 Q HA -0.165 4.168 4.340 -0.012 0.000 0.204 83 Q C 1.816 177.798 176.000 -0.030 0.000 0.984 83 Q CA 2.132 57.921 55.803 -0.023 0.000 0.846 83 Q CB -0.632 28.096 28.738 -0.018 0.000 0.902 83 Q HN 0.484 nan 8.270 nan 0.000 0.421 84 A N 0.227 123.035 122.820 -0.021 0.000 1.917 84 A HA -0.167 4.146 4.320 -0.012 0.000 0.219 84 A C 2.293 179.851 177.584 -0.043 0.000 1.182 84 A CA 2.298 54.320 52.037 -0.025 0.000 0.633 84 A CB -1.270 17.731 19.000 0.002 0.000 0.819 84 A HN 0.537 nan 8.150 nan 0.000 0.448 85 A N -1.057 121.745 122.820 -0.030 0.000 1.877 85 A HA -0.175 4.138 4.320 -0.012 0.000 0.216 85 A C 2.306 179.860 177.584 -0.050 0.000 1.186 85 A CA 1.703 53.720 52.037 -0.034 0.000 0.620 85 A CB -1.313 17.675 19.000 -0.021 0.000 0.822 85 A HN 0.637 nan 8.150 nan 0.000 0.443 86 C N -0.538 118.732 119.300 -0.049 0.000 2.422 86 C HA -0.075 4.378 4.460 -0.012 0.000 0.279 86 C C 2.178 177.124 174.990 -0.073 0.000 1.305 86 C CA 1.145 60.128 59.018 -0.058 0.000 1.757 86 C CB -1.385 26.324 27.740 -0.052 0.000 1.962 86 C HN 0.628 nan 8.230 nan 0.000 0.499 87 D N 0.218 120.569 120.400 -0.082 0.000 2.269 87 D HA -0.039 4.594 4.640 -0.012 0.000 0.208 87 D C 2.154 178.361 176.300 -0.154 0.000 0.963 87 D CA 0.858 54.791 54.000 -0.111 0.000 0.864 87 D CB -0.088 40.642 40.800 -0.117 0.000 0.936 87 D HN 0.301 nan 8.370 nan 0.000 0.505 88 M N -0.150 119.364 119.600 -0.144 0.000 2.334 88 M HA 0.177 4.650 4.480 -0.012 0.000 0.266 88 M C 2.114 178.353 176.300 -0.101 0.000 1.082 88 M CA 0.502 55.708 55.300 -0.157 0.000 1.141 88 M CB -0.797 31.737 32.600 -0.110 0.000 1.380 88 M HN -0.001 nan 8.290 nan 0.000 0.440 89 A N 0.004 122.776 122.820 -0.081 0.000 1.968 89 A HA 0.208 4.521 4.320 -0.012 0.000 0.217 89 A C 2.119 179.664 177.584 -0.066 0.000 1.169 89 A CA 1.591 53.589 52.037 -0.065 0.000 0.638 89 A CB -0.516 18.446 19.000 -0.064 0.000 0.812 89 A HN 0.433 nan 8.150 nan 0.000 0.446 90 A N -1.208 121.568 122.820 -0.074 0.000 2.308 90 A HA 0.487 4.800 4.320 -0.012 0.000 0.217 90 A C 0.533 178.078 177.584 -0.065 0.000 1.216 90 A CA -0.425 51.573 52.037 -0.066 0.000 0.864 90 A CB -0.417 18.543 19.000 -0.066 0.000 0.902 90 A HN 0.354 nan 8.150 nan 0.000 0.499 91 L N 0.905 122.078 121.223 -0.082 0.000 2.706 91 L HA -0.100 4.233 4.340 -0.012 0.000 0.282 91 L C 1.787 178.630 176.870 -0.045 0.000 1.219 91 L CA 0.539 55.327 54.840 -0.087 0.000 0.935 91 L CB 0.002 41.996 42.059 -0.108 0.000 1.204 91 L HN 0.503 nan 8.230 nan 0.000 0.491 92 E N 2.639 122.818 120.200 -0.035 0.000 2.055 92 E HA -0.263 4.080 4.350 -0.012 0.000 0.209 92 E C 0.893 177.494 176.600 0.002 0.000 1.036 92 E CA 2.147 58.539 56.400 -0.013 0.000 0.849 92 E CB 0.015 29.711 29.700 -0.006 0.000 0.767 92 E HN 0.877 nan 8.360 nan 0.000 0.461 93 D N -0.019 120.387 120.400 0.011 0.000 2.323 93 D HA -0.010 4.623 4.640 -0.012 0.000 0.239 93 D C 0.299 176.617 176.300 0.030 0.000 1.129 93 D CA -0.074 53.941 54.000 0.025 0.000 0.865 93 D CB 0.043 40.865 40.800 0.037 0.000 0.913 93 D HN -0.099 nan 8.370 nan 0.000 0.517 94 V N 1.595 121.520 119.914 0.019 0.000 2.465 94 V HA 0.036 4.149 4.120 -0.012 0.000 0.279 94 V C 0.938 177.050 176.094 0.030 0.000 1.045 94 V CA -0.445 61.870 62.300 0.025 0.000 0.938 94 V CB 1.914 33.741 31.823 0.006 0.000 0.986 94 V HN -0.033 nan 8.190 nan 0.000 0.467 95 D N 2.403 122.832 120.400 0.049 0.000 2.146 95 D HA 0.041 4.674 4.640 -0.012 0.000 0.209 95 D C 0.524 176.859 176.300 0.058 0.000 0.973 95 D CA 1.027 55.063 54.000 0.060 0.000 0.860 95 D CB 0.486 41.334 40.800 0.081 0.000 1.015 95 D HN 0.668 nan 8.370 nan 0.000 0.465 96 Q N 0.141 119.977 119.800 0.060 0.000 2.387 96 Q HA 0.632 4.965 4.340 -0.012 0.000 0.273 96 Q C -1.071 174.934 176.000 0.009 0.000 1.089 96 Q CA -0.738 55.089 55.803 0.039 0.000 0.824 96 Q CB 3.346 32.120 28.738 0.060 0.000 1.367 96 Q HN -0.207 nan 8.270 nan 0.000 0.443 97 V N 2.288 122.193 119.914 -0.015 0.000 2.419 97 V HA 0.181 4.294 4.120 -0.012 0.000 0.287 97 V C -0.804 175.264 176.094 -0.044 0.000 1.017 97 V CA -0.628 61.654 62.300 -0.030 0.000 0.844 97 V CB 1.504 33.306 31.823 -0.035 0.000 1.011 97 V HN 0.793 nan 8.190 nan 0.000 0.429 98 M N 5.720 125.289 119.600 -0.052 0.000 3.070 98 M HA 0.366 4.839 4.480 -0.012 0.000 0.275 98 M C 0.828 177.098 176.300 -0.049 0.000 1.510 98 M CA -0.310 54.954 55.300 -0.061 0.000 1.608 98 M CB -0.170 32.383 32.600 -0.079 0.000 1.266 98 M HN 0.698 nan 8.290 nan 0.000 0.514 99 A N 4.133 126.927 122.820 -0.043 0.000 3.051 99 A HA 0.448 4.761 4.320 -0.012 0.000 0.275 99 A C 1.189 178.756 177.584 -0.028 0.000 1.900 99 A CA 0.517 52.536 52.037 -0.029 0.000 1.496 99 A CB -1.215 17.774 19.000 -0.017 0.000 1.013 99 A HN 0.975 nan 8.150 nan 0.000 0.611 100 A N 1.788 124.591 122.820 -0.030 0.000 2.348 100 A HA 0.370 4.683 4.320 -0.012 0.000 0.224 100 A C 0.689 178.261 177.584 -0.020 0.000 1.227 100 A CA -0.167 51.854 52.037 -0.027 0.000 0.885 100 A CB -0.005 18.977 19.000 -0.031 0.000 0.933 100 A HN 0.636 nan 8.150 nan 0.000 0.506 101 I N 2.266 122.826 120.570 -0.016 0.000 2.517 101 I HA 0.130 4.293 4.170 -0.012 0.000 0.285 101 I C 0.254 176.364 176.117 -0.011 0.000 1.106 101 I CA -0.206 61.088 61.300 -0.011 0.000 1.402 101 I CB 1.133 39.129 38.000 -0.008 0.000 1.399 101 I HN 0.210 nan 8.210 nan 0.000 0.535 102 V N 3.851 123.757 119.914 -0.013 0.000 3.096 102 V HA 1.031 5.144 4.120 -0.012 0.000 0.319 102 V C 0.539 176.622 176.094 -0.017 0.000 1.082 102 V CA 0.172 62.461 62.300 -0.019 0.000 1.022 102 V CB 0.980 32.791 31.823 -0.021 0.000 1.103 102 V HN 1.032 nan 8.190 nan 0.000 0.455 103 G N 1.217 110.002 108.800 -0.025 0.000 2.545 103 G HA2 0.186 4.140 3.960 -0.012 0.000 0.216 103 G HA3 0.186 4.140 3.960 -0.012 0.000 0.216 103 G C 0.663 175.547 174.900 -0.027 0.000 1.314 103 G CA 0.150 45.235 45.100 -0.025 0.000 0.906 103 G HN 2.019 nan 8.290 nan 0.000 0.563 104 A N -0.510 122.297 122.820 -0.022 0.000 2.123 104 A HA 0.602 4.915 4.320 -0.012 0.000 0.214 104 A C 2.769 180.350 177.584 -0.004 0.000 1.152 104 A CA 2.228 54.254 52.037 -0.018 0.000 0.728 104 A CB -0.751 18.238 19.000 -0.019 0.000 0.814 104 A HN 2.364 nan 8.150 nan 0.000 0.464 105 A N -0.024 122.793 122.820 -0.005 0.000 1.892 105 A HA 0.009 4.322 4.320 -0.012 0.000 0.218 105 A C 2.254 179.842 177.584 0.006 0.000 1.188 105 A CA 1.936 53.973 52.037 -0.001 0.000 0.631 105 A CB -1.201 17.797 19.000 -0.003 0.000 0.822 105 A HN 0.765 nan 8.150 nan 0.000 0.447 106 G N -1.019 107.787 108.800 0.009 0.000 2.813 106 G HA2 0.136 4.089 3.960 -0.012 0.000 0.209 106 G HA3 0.136 4.089 3.960 -0.012 0.000 0.209 106 G C 1.377 176.319 174.900 0.070 0.000 1.150 106 G CA 0.488 45.602 45.100 0.024 0.000 0.785 106 G HN 0.422 nan 8.290 nan 0.000 0.535 107 L N -0.286 120.989 121.223 0.086 0.000 2.042 107 L HA -0.067 4.266 4.340 -0.012 0.000 0.210 107 L C 2.777 179.768 176.870 0.203 0.000 1.076 107 L CA 0.856 55.825 54.840 0.216 0.000 0.749 107 L CB -0.274 41.862 42.059 0.128 0.000 0.893 107 L HN 0.216 nan 8.230 nan 0.000 0.432 108 L N -0.914 120.352 121.223 0.072 0.000 2.095 108 L HA -0.079 4.254 4.340 -0.012 0.000 0.204 108 L C -0.266 176.582 176.870 -0.037 0.000 1.080 108 L CA 0.991 55.834 54.840 0.005 0.000 0.759 108 L CB -1.222 40.834 42.059 -0.005 0.000 0.914 108 L HN 0.185 nan 8.230 nan 0.000 0.439 109 P HA -0.069 nan 4.420 nan 0.000 0.219 109 P C 1.425 178.692 177.300 -0.055 0.000 1.150 109 P CA 1.191 64.267 63.100 -0.039 0.000 0.814 109 P CB 0.023 31.709 31.700 -0.023 0.000 0.787 110 T N 0.021 114.558 114.554 -0.029 0.000 2.812 110 T HA -0.097 4.246 4.350 -0.012 0.000 0.264 110 T C 1.612 176.189 174.700 -0.204 0.000 1.042 110 T CA 0.754 62.831 62.100 -0.039 0.000 1.140 110 T CB -0.853 68.091 68.868 0.126 0.000 0.870 110 T HN -0.020 nan 8.240 nan 0.000 0.445 111 L N 1.761 122.792 121.223 -0.319 0.000 2.093 111 L HA 0.205 4.538 4.340 -0.012 0.000 0.208 111 L C 2.564 179.265 176.870 -0.283 0.000 1.085 111 L CA 1.598 56.129 54.840 -0.515 0.000 0.755 111 L CB -1.363 40.410 42.059 -0.476 0.000 0.904 111 L HN 0.241 nan 8.230 nan 0.000 0.435 112 A N -0.824 121.891 122.820 -0.175 0.000 1.969 112 A HA 0.024 4.338 4.320 -0.012 0.000 0.218 112 A C 2.380 179.897 177.584 -0.112 0.000 1.169 112 A CA 1.410 53.373 52.037 -0.124 0.000 0.635 112 A CB -0.816 18.129 19.000 -0.091 0.000 0.810 112 A HN 0.512 nan 8.150 nan 0.000 0.445 113 A N -0.354 122.398 122.820 -0.113 0.000 2.016 113 A HA 0.103 4.416 4.320 -0.012 0.000 0.217 113 A C 2.051 179.578 177.584 -0.095 0.000 1.162 113 A CA 1.074 53.059 52.037 -0.087 0.000 0.662 113 A CB -0.404 18.552 19.000 -0.072 0.000 0.812 113 A HN 0.474 nan 8.150 nan 0.000 0.450 114 I N -0.874 119.609 120.570 -0.146 0.000 2.141 114 I HA -0.204 3.959 4.170 -0.012 0.000 0.236 114 I C 2.533 178.579 176.117 -0.117 0.000 1.071 114 I CA 0.850 62.060 61.300 -0.149 0.000 1.345 114 I CB -0.325 37.514 38.000 -0.268 0.000 1.066 114 I HN 0.212 nan 8.210 nan 0.000 0.406 115 R N 1.021 121.435 120.500 -0.143 0.000 2.174 115 R HA -0.197 4.136 4.340 -0.012 0.000 0.253 115 R C 1.919 178.176 176.300 -0.070 0.000 1.165 115 R CA 1.623 57.660 56.100 -0.106 0.000 0.984 115 R CB -1.015 29.219 30.300 -0.111 0.000 0.873 115 R HN 0.416 nan 8.270 nan 0.000 0.456 116 A N 0.185 122.966 122.820 -0.065 0.000 2.259 116 A HA 0.257 4.570 4.320 -0.012 0.000 0.208 116 A C 1.090 178.659 177.584 -0.025 0.000 1.201 116 A CA 0.651 52.663 52.037 -0.043 0.000 0.824 116 A CB -0.203 18.770 19.000 -0.044 0.000 0.838 116 A HN 0.411 nan 8.150 nan 0.000 0.485 117 G N 0.271 109.057 108.800 -0.023 0.000 2.350 117 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.298 117 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.298 117 G C -0.110 174.800 174.900 0.017 0.000 1.037 117 G CA 0.677 45.779 45.100 0.003 0.000 1.074 117 G HN 0.635 nan 8.290 nan 0.000 0.511 118 K N -0.020 120.383 120.400 0.005 0.000 2.208 118 K HA 0.528 4.841 4.320 -0.012 0.000 0.247 118 K C 0.390 177.001 176.600 0.019 0.000 0.953 118 K CA -0.781 55.514 56.287 0.015 0.000 0.837 118 K CB 1.322 33.820 32.500 -0.002 0.000 1.131 118 K HN 0.089 nan 8.250 nan 0.000 0.431 119 T N 2.589 117.166 114.554 0.038 0.000 2.758 119 T HA 0.083 4.426 4.350 -0.012 0.000 0.281 119 T C 0.310 175.000 174.700 -0.016 0.000 0.963 119 T CA 0.273 62.391 62.100 0.030 0.000 1.201 119 T CB -0.482 68.429 68.868 0.072 0.000 0.906 119 T HN 0.292 nan 8.240 nan 0.000 0.528 120 I N 4.593 125.132 120.570 -0.053 0.000 2.328 120 I HA 0.225 4.388 4.170 -0.012 0.000 0.287 120 I C 0.383 176.436 176.117 -0.107 0.000 1.012 120 I CA -0.624 60.635 61.300 -0.069 0.000 1.195 120 I CB 0.990 38.954 38.000 -0.060 0.000 1.350 120 I HN 0.429 nan 8.210 nan 0.000 0.464 121 L N 7.127 128.294 121.223 -0.094 0.000 2.382 121 L HA 0.136 4.469 4.340 -0.012 0.000 0.259 121 L C 0.099 176.912 176.870 -0.094 0.000 1.291 121 L CA -0.557 54.216 54.840 -0.111 0.000 1.176 121 L CB -0.332 41.672 42.059 -0.092 0.000 1.373 121 L HN 0.487 nan 8.230 nan 0.000 0.426 122 L N 3.405 124.562 121.223 -0.109 0.000 2.678 122 L HA 0.094 4.427 4.340 -0.012 0.000 0.276 122 L C 0.842 177.662 176.870 -0.085 0.000 1.142 122 L CA 0.435 55.223 54.840 -0.088 0.000 0.961 122 L CB 0.239 42.236 42.059 -0.105 0.000 1.291 122 L HN 0.523 nan 8.230 nan 0.000 0.476 123 A N 5.960 128.743 122.820 -0.062 0.000 2.911 123 A HA 0.389 4.702 4.320 -0.012 0.000 0.304 123 A C -0.143 177.412 177.584 -0.048 0.000 1.144 123 A CA -0.469 51.537 52.037 -0.052 0.000 0.988 123 A CB -0.693 18.282 19.000 -0.041 0.000 1.141 123 A HN 0.789 nan 8.150 nan 0.000 0.552 124 N N -0.839 117.824 118.700 -0.062 0.000 2.493 124 N HA 0.165 4.899 4.740 -0.012 0.000 0.279 124 N C -0.218 175.236 175.510 -0.093 0.000 1.082 124 N CA -0.573 52.440 53.050 -0.062 0.000 0.963 124 N CB 1.090 39.552 38.487 -0.041 0.000 1.627 124 N HN 0.027 nan 8.380 nan 0.000 0.499 125 K N 1.509 121.854 120.400 -0.091 0.000 1.985 125 K HA -0.163 4.151 4.320 -0.012 0.000 0.210 125 K C 0.916 177.441 176.600 -0.125 0.000 1.047 125 K CA 1.708 57.931 56.287 -0.106 0.000 0.932 125 K CB -0.083 32.376 32.500 -0.068 0.000 0.716 125 K HN 0.509 nan 8.250 nan 0.000 0.439 126 E N 1.018 121.151 120.200 -0.112 0.000 2.197 126 E HA -0.219 4.124 4.350 -0.012 0.000 0.205 126 E C 2.016 178.454 176.600 -0.271 0.000 1.029 126 E CA 1.564 57.875 56.400 -0.149 0.000 0.828 126 E CB -0.290 29.344 29.700 -0.111 0.000 0.737 126 E HN 0.155 nan 8.360 nan 0.000 0.464 127 S N -0.572 114.956 115.700 -0.287 0.000 2.387 127 S HA -0.133 4.330 4.470 -0.012 0.000 0.230 127 S C 1.624 175.725 174.600 -0.833 0.000 1.035 127 S CA 1.076 58.938 58.200 -0.564 0.000 1.014 127 S CB -0.060 63.032 63.200 -0.181 0.000 0.836 127 S HN 0.239 nan 8.310 nan 0.000 0.466 128 L N 0.013 120.967 121.223 -0.448 0.000 2.609 128 L HA 0.184 4.517 4.340 -0.012 0.000 0.230 128 L C 1.765 178.476 176.870 -0.265 0.000 1.087 128 L CA 0.173 54.777 54.840 -0.394 0.000 0.874 128 L CB -0.026 41.921 42.059 -0.186 0.000 1.114 128 L HN 0.149 nan 8.230 nan 0.000 0.488 129 V N 0.001 119.810 119.914 -0.176 0.000 2.548 129 V HA -0.168 3.945 4.120 -0.012 0.000 0.249 129 V C 2.487 178.512 176.094 -0.115 0.000 1.055 129 V CA 2.310 64.578 62.300 -0.054 0.000 1.065 129 V CB -0.463 31.343 31.823 -0.028 0.000 0.681 129 V HN 0.637 nan 8.190 nan 0.000 0.462 130 T N -4.615 109.800 114.554 -0.232 0.000 3.056 130 T HA 0.006 4.349 4.350 -0.012 0.000 0.243 130 T C 1.124 175.619 174.700 -0.341 0.000 0.995 130 T CA 0.574 62.535 62.100 -0.230 0.000 1.091 130 T CB -0.282 68.475 68.868 -0.186 0.000 0.990 130 T HN 0.358 nan 8.240 nan 0.000 0.464 131 C N 2.699 121.671 119.300 -0.547 0.000 2.361 131 C HA 0.691 5.144 4.460 -0.012 0.000 0.336 131 C C 2.239 176.765 174.990 -0.773 0.000 1.406 131 C CA -0.857 57.781 59.018 -0.634 0.000 1.763 131 C CB -1.348 25.895 27.740 -0.829 0.000 2.761 131 C HN 0.776 nan 8.230 nan 0.000 0.566 132 G N 1.050 109.320 108.800 -0.883 0.000 2.394 132 G HA2 -0.173 3.780 3.960 -0.012 0.000 0.215 132 G HA3 -0.173 3.780 3.960 -0.012 0.000 0.215 132 G C 1.708 175.726 174.900 -1.470 0.000 1.165 132 G CA 0.464 44.747 45.100 -1.362 0.000 0.784 132 G HN 0.572 nan 8.290 nan 0.000 0.535 133 R N 0.235 119.901 120.500 -1.389 0.000 2.070 133 R HA 0.029 4.362 4.340 -0.012 0.000 0.233 133 R C 2.566 178.703 176.300 -0.273 0.000 1.137 133 R CA 1.292 56.943 56.100 -0.747 0.000 0.945 133 R CB -0.495 29.624 30.300 -0.302 0.000 0.845 133 R HN 0.377 nan 8.270 nan 0.000 0.430 134 L N -0.366 120.747 121.223 -0.183 0.000 1.955 134 L HA -0.174 4.159 4.340 -0.012 0.000 0.213 134 L C 2.478 179.397 176.870 0.081 0.000 1.072 134 L CA 1.403 56.239 54.840 -0.008 0.000 0.755 134 L CB -0.981 41.121 42.059 0.071 0.000 0.888 134 L HN 0.113 nan 8.230 nan 0.000 0.432 135 F N -0.000 119.825 119.950 -0.207 0.000 2.115 135 F HA -0.263 4.256 4.527 -0.012 0.000 0.300 135 F C 2.635 178.379 175.800 -0.093 0.000 1.092 135 F CA 1.378 59.287 58.000 -0.151 0.000 1.245 135 F CB -0.621 38.271 39.000 -0.179 0.000 0.995 135 F HN 0.075 nan 8.300 nan 0.000 0.481 136 M N -0.737 118.922 119.600 0.098 0.000 2.319 136 M HA -0.119 4.354 4.480 -0.012 0.000 0.265 136 M C 1.449 177.813 176.300 0.107 0.000 1.068 136 M CA 1.195 56.575 55.300 0.133 0.000 1.118 136 M CB -1.124 31.601 32.600 0.209 0.000 1.395 136 M HN 0.024 nan 8.290 nan 0.000 0.435 137 D N 0.516 120.948 120.400 0.053 0.000 2.194 137 D HA 0.059 4.692 4.640 -0.012 0.000 0.204 137 D C 1.984 178.272 176.300 -0.019 0.000 0.964 137 D CA 1.167 55.178 54.000 0.018 0.000 0.846 137 D CB -0.030 40.777 40.800 0.012 0.000 0.962 137 D HN 0.278 nan 8.370 nan 0.000 0.490 138 A N 0.237 123.037 122.820 -0.034 0.000 2.067 138 A HA -0.087 4.226 4.320 -0.012 0.000 0.219 138 A C 2.259 179.808 177.584 -0.058 0.000 1.158 138 A CA 0.907 52.897 52.037 -0.079 0.000 0.661 138 A CB -0.347 18.552 19.000 -0.168 0.000 0.801 138 A HN 0.148 nan 8.150 nan 0.000 0.452 139 V N -0.246 119.665 119.914 -0.005 0.000 2.379 139 V HA -0.173 3.940 4.120 -0.012 0.000 0.243 139 V C 2.327 178.425 176.094 0.006 0.000 1.035 139 V CA 1.940 64.275 62.300 0.058 0.000 1.035 139 V CB -0.579 31.354 31.823 0.183 0.000 0.673 139 V HN 0.502 nan 8.190 nan 0.000 0.457 140 K N -0.270 120.070 120.400 -0.101 0.000 1.987 140 K HA -0.242 4.071 4.320 -0.012 0.000 0.216 140 K C 2.350 178.811 176.600 -0.233 0.000 1.051 140 K CA 1.691 57.742 56.287 -0.393 0.000 0.942 140 K CB -0.364 31.964 32.500 -0.287 0.000 0.722 140 K HN 0.316 nan 8.250 nan 0.000 0.444 141 Q N 0.380 120.104 119.800 -0.126 0.000 2.082 141 Q HA -0.197 4.136 4.340 -0.012 0.000 0.211 141 Q C 2.079 178.040 176.000 -0.065 0.000 1.002 141 Q CA 2.510 58.263 55.803 -0.085 0.000 0.868 141 Q CB -0.248 28.453 28.738 -0.063 0.000 0.931 141 Q HN 0.435 nan 8.270 nan 0.000 0.414 142 S N -1.437 114.233 115.700 -0.049 0.000 2.539 142 S HA 0.197 4.660 4.470 -0.012 0.000 0.221 142 S C 0.271 174.878 174.600 0.012 0.000 0.987 142 S CA -0.049 58.138 58.200 -0.022 0.000 0.929 142 S CB 0.556 63.741 63.200 -0.026 0.000 0.832 142 S HN 0.146 nan 8.310 nan 0.000 0.492 143 K N 1.437 121.851 120.400 0.023 0.000 3.257 143 K HA -0.125 4.188 4.320 -0.012 0.000 0.270 143 K C 0.007 176.695 176.600 0.146 0.000 0.984 143 K CA 0.774 57.135 56.287 0.123 0.000 0.739 143 K CB -2.239 30.328 32.500 0.111 0.000 1.351 143 K HN 0.751 nan 8.250 nan 0.000 0.463 144 A N 1.183 124.076 122.820 0.122 0.000 2.354 144 A HA 0.467 4.780 4.320 -0.012 0.000 0.269 144 A C 0.066 177.717 177.584 0.112 0.000 1.109 144 A CA -0.286 51.803 52.037 0.085 0.000 0.800 144 A CB 0.762 19.779 19.000 0.028 0.000 1.045 144 A HN 0.305 nan 8.150 nan 0.000 0.489 145 Q N 2.121 121.971 119.800 0.083 0.000 2.389 145 Q HA 0.442 4.776 4.340 -0.012 0.000 0.244 145 Q C -1.038 174.929 176.000 -0.055 0.000 1.056 145 Q CA 0.320 56.153 55.803 0.050 0.000 0.908 145 Q CB 0.002 28.798 28.738 0.095 0.000 1.273 145 Q HN 0.632 nan 8.270 nan 0.000 0.471 146 L N 5.179 126.361 121.223 -0.069 0.000 2.367 146 L HA 0.338 4.671 4.340 -0.012 0.000 0.275 146 L C -0.359 176.323 176.870 -0.314 0.000 1.129 146 L CA -0.286 54.471 54.840 -0.138 0.000 0.839 146 L CB 0.501 42.508 42.059 -0.087 0.000 1.133 146 L HN 0.560 nan 8.230 nan 0.000 0.453 147 L N 6.068 127.050 121.223 -0.401 0.000 2.471 147 L HA 0.374 4.707 4.340 -0.012 0.000 0.263 147 L C -2.337 174.266 176.870 -0.445 0.000 0.985 147 L CA -1.805 52.620 54.840 -0.691 0.000 0.868 147 L CB 1.916 43.587 42.059 -0.646 0.000 1.203 147 L HN 0.361 nan 8.230 nan 0.000 0.429 148 P HA 0.082 nan 4.420 nan 0.000 0.271 148 P C 0.422 177.659 177.300 -0.105 0.000 1.216 148 P CA -0.167 62.826 63.100 -0.177 0.000 0.771 148 P CB 2.351 34.032 31.700 -0.030 0.000 0.864 149 V N 1.223 121.102 119.914 -0.057 0.000 3.431 149 V HA 0.009 4.122 4.120 -0.012 0.000 0.253 149 V C 0.920 177.047 176.094 0.055 0.000 1.184 149 V CA 0.552 62.849 62.300 -0.004 0.000 1.104 149 V CB -1.006 30.805 31.823 -0.021 0.000 0.799 149 V HN 0.482 nan 8.190 nan 0.000 0.462 150 D N 0.390 120.824 120.400 0.057 0.000 2.533 150 D HA -0.044 4.589 4.640 -0.012 0.000 0.236 150 D C 1.548 177.958 176.300 0.183 0.000 1.137 150 D CA 0.847 54.917 54.000 0.116 0.000 0.867 150 D CB 1.049 41.930 40.800 0.134 0.000 1.170 150 D HN 0.076 nan 8.370 nan 0.000 0.474 151 S N 2.627 118.433 115.700 0.176 0.000 2.378 151 S HA -0.320 4.143 4.470 -0.012 0.000 0.229 151 S C 1.531 176.227 174.600 0.161 0.000 1.052 151 S CA 1.979 60.277 58.200 0.163 0.000 1.084 151 S CB -0.147 63.180 63.200 0.211 0.000 0.950 151 S HN 0.571 nan 8.310 nan 0.000 0.440 152 E N -0.081 120.208 120.200 0.148 0.000 2.017 152 E HA -0.117 4.226 4.350 -0.012 0.000 0.193 152 E C 1.970 178.599 176.600 0.048 0.000 0.997 152 E CA 1.892 58.339 56.400 0.078 0.000 0.804 152 E CB -0.403 29.280 29.700 -0.028 0.000 0.757 152 E HN 0.726 nan 8.360 nan 0.000 0.448 153 H N -0.131 119.049 119.070 0.183 0.000 2.421 153 H HA -0.037 4.512 4.556 -0.012 0.000 0.298 153 H C 1.835 177.331 175.328 0.280 0.000 1.087 153 H CA 1.329 57.572 56.048 0.324 0.000 1.330 153 H CB -0.193 29.739 29.762 0.283 0.000 1.388 153 H HN 0.157 nan 8.280 nan 0.000 0.526 154 N N 0.591 119.451 118.700 0.266 0.000 2.084 154 N HA -0.183 4.550 4.740 -0.012 0.000 0.190 154 N C 2.025 177.612 175.510 0.128 0.000 1.030 154 N CA 1.257 54.395 53.050 0.146 0.000 0.849 154 N CB -0.049 38.494 38.487 0.093 0.000 1.012 154 N HN 0.398 nan 8.380 nan 0.000 0.423 155 A N 1.454 124.353 122.820 0.132 0.000 1.902 155 A HA -0.066 4.247 4.320 -0.012 0.000 0.217 155 A C 2.289 179.897 177.584 0.040 0.000 1.181 155 A CA 0.923 53.017 52.037 0.095 0.000 0.623 155 A CB -0.645 18.450 19.000 0.158 0.000 0.818 155 A HN 0.365 nan 8.150 nan 0.000 0.443 156 I N -1.763 118.802 120.570 -0.009 0.000 2.361 156 I HA -0.227 3.936 4.170 -0.012 0.000 0.251 156 I C 2.330 178.321 176.117 -0.210 0.000 1.133 156 I CA 1.503 62.673 61.300 -0.215 0.000 1.413 156 I CB -0.288 37.413 38.000 -0.498 0.000 1.073 156 I HN 0.499 nan 8.210 nan 0.000 0.424 157 F N 1.603 121.480 119.950 -0.121 0.000 2.128 157 F HA -0.198 4.324 4.527 -0.007 0.000 0.295 157 F C 2.629 178.444 175.800 0.025 0.000 1.100 157 F CA 1.513 59.526 58.000 0.023 0.000 1.260 157 F CB -0.256 38.854 39.000 0.183 0.000 1.009 157 F HN -0.035 nan 8.300 nan 0.000 0.476 158 Q N -0.221 119.711 119.800 0.220 0.000 2.181 158 Q HA -0.161 4.172 4.340 -0.012 0.000 0.205 158 Q C 2.029 178.040 176.000 0.017 0.000 0.980 158 Q CA 1.670 57.535 55.803 0.103 0.000 0.862 158 Q CB -0.273 28.455 28.738 -0.018 0.000 0.905 158 Q HN 0.353 nan 8.270 nan 0.000 0.429 159 S N 0.115 115.810 115.700 -0.008 0.000 2.593 159 S HA 0.125 4.588 4.470 -0.012 0.000 0.217 159 S C 0.741 175.367 174.600 0.043 0.000 0.966 159 S CA 0.016 58.222 58.200 0.009 0.000 0.914 159 S CB 0.180 63.380 63.200 0.000 0.000 0.776 159 S HN 0.176 nan 8.310 nan 0.000 0.523 160 L N 2.426 123.615 121.223 -0.057 0.000 2.454 160 L HA 0.379 4.712 4.340 -0.012 0.000 0.256 160 L C -1.992 174.892 176.870 0.023 0.000 1.136 160 L CA -2.311 52.508 54.840 -0.036 0.000 0.804 160 L CB 0.228 42.178 42.059 -0.182 0.000 1.181 160 L HN -0.021 nan 8.230 nan 0.000 0.469 161 P HA 0.103 nan 4.420 nan 0.000 0.276 161 P C -0.474 176.834 177.300 0.013 0.000 1.252 161 P CA -0.511 62.635 63.100 0.077 0.000 0.802 161 P CB 1.006 32.795 31.700 0.149 0.000 1.035 162 Q N 0.897 120.721 119.800 0.040 0.000 1.993 162 Q HA -0.092 4.241 4.340 -0.012 0.000 0.202 162 Q C -0.586 175.510 176.000 0.160 0.000 0.984 162 Q CA 2.178 58.032 55.803 0.086 0.000 0.837 162 Q CB -1.731 27.079 28.738 0.120 0.000 0.902 162 Q HN 0.520 nan 8.270 nan 0.000 0.423 163 P HA -0.124 nan 4.420 nan 0.000 0.229 163 P C 0.993 178.360 177.300 0.112 0.000 1.150 163 P CA 1.206 64.396 63.100 0.151 0.000 0.765 163 P CB -0.153 31.606 31.700 0.097 0.000 0.783 164 I N -0.990 119.615 120.570 0.058 0.000 3.645 164 I HA -0.012 4.151 4.170 -0.012 0.000 0.300 164 I C 2.481 178.587 176.117 -0.017 0.000 1.260 164 I CA 0.431 61.740 61.300 0.015 0.000 1.365 164 I CB -0.325 37.674 38.000 -0.002 0.000 1.077 164 I HN -0.077 nan 8.210 nan 0.000 0.439 165 Q N -0.005 119.761 119.800 -0.057 0.000 2.187 165 Q HA -0.085 4.248 4.340 -0.012 0.000 0.199 165 Q C 1.752 177.782 176.000 0.049 0.000 0.957 165 Q CA 0.891 56.599 55.803 -0.158 0.000 0.857 165 Q CB 0.150 28.709 28.738 -0.299 0.000 0.929 165 Q HN 0.590 nan 8.270 nan 0.000 0.453 166 H N -0.265 118.955 119.070 0.250 0.000 2.544 166 H HA 0.134 4.687 4.556 -0.005 0.000 0.269 166 H C 0.446 175.839 175.328 0.109 0.000 0.970 166 H CA 0.589 56.806 56.048 0.282 0.000 1.219 166 H CB 0.541 30.443 29.762 0.233 0.000 1.421 166 H HN 0.157 nan 8.280 nan 0.000 0.555 167 N N 1.069 119.787 118.700 0.031 0.000 2.598 167 N HA 0.075 4.808 4.740 -0.012 0.000 0.309 167 N C -0.280 174.783 175.510 -0.745 0.000 1.645 167 N CA -0.065 52.736 53.050 -0.416 0.000 0.936 167 N CB 1.152 39.510 38.487 -0.214 0.000 1.323 167 N HN 0.196 nan 8.380 nan 0.000 0.497 168 L N 0.537 121.544 121.223 -0.360 0.000 2.660 168 L HA -0.027 4.307 4.340 -0.012 0.000 0.272 168 L C 1.346 178.038 176.870 -0.297 0.000 1.194 168 L CA 0.975 55.700 54.840 -0.192 0.000 0.945 168 L CB -0.013 42.057 42.059 0.019 0.000 1.212 168 L HN 0.582 nan 8.230 nan 0.000 0.490 169 G N 3.516 112.225 108.800 -0.152 0.000 2.376 169 G HA2 -0.341 3.612 3.960 -0.012 0.000 0.208 169 G HA3 -0.341 3.612 3.960 -0.012 0.000 0.208 169 G C 0.467 175.478 174.900 0.184 0.000 1.032 169 G CA 0.363 45.497 45.100 0.058 0.000 0.641 169 G HN 0.697 nan 8.290 nan 0.000 0.503 170 Y N 0.824 121.188 120.300 0.107 0.000 2.449 170 Y HA 0.749 5.291 4.550 -0.013 0.000 0.254 170 Y C 1.661 177.614 175.900 0.089 0.000 1.140 170 Y CA -0.036 58.120 58.100 0.093 0.000 1.272 170 Y CB 0.050 38.561 38.460 0.085 0.000 1.114 170 Y HN 0.550 nan 8.280 nan 0.000 0.525 171 A N 2.066 124.887 122.820 0.002 0.000 2.438 171 A HA 0.062 4.375 4.320 -0.012 0.000 0.280 171 A C -0.621 176.996 177.584 0.055 0.000 1.160 171 A CA -0.336 51.719 52.037 0.030 0.000 0.821 171 A CB -0.327 18.665 19.000 -0.013 0.000 1.101 171 A HN 0.350 nan 8.150 nan 0.000 0.515 172 D N 3.234 123.672 120.400 0.062 0.000 2.358 172 D HA 0.177 4.810 4.640 -0.012 0.000 0.258 172 D C 1.118 177.428 176.300 0.016 0.000 1.223 172 D CA -0.036 53.990 54.000 0.044 0.000 0.886 172 D CB 0.301 41.128 40.800 0.045 0.000 1.120 172 D HN 0.442 nan 8.370 nan 0.000 0.482 173 L N 3.232 124.454 121.223 -0.001 0.000 1.933 173 L HA -0.235 4.098 4.340 -0.012 0.000 0.220 173 L C 2.339 179.176 176.870 -0.055 0.000 1.078 173 L CA 2.017 56.830 54.840 -0.044 0.000 0.773 173 L CB -0.782 41.237 42.059 -0.066 0.000 0.890 173 L HN 0.574 nan 8.230 nan 0.000 0.434 174 E N 0.275 120.447 120.200 -0.048 0.000 2.130 174 E HA -0.331 4.012 4.350 -0.012 0.000 0.196 174 E C 2.042 178.631 176.600 -0.019 0.000 0.998 174 E CA 1.899 58.274 56.400 -0.041 0.000 0.806 174 E CB -0.252 29.428 29.700 -0.032 0.000 0.738 174 E HN 0.400 nan 8.360 nan 0.000 0.459 175 Q N 0.511 120.309 119.800 -0.004 0.000 2.245 175 Q HA 0.054 4.387 4.340 -0.012 0.000 0.201 175 Q C 0.894 176.903 176.000 0.016 0.000 0.955 175 Q CA 1.519 57.328 55.803 0.010 0.000 0.870 175 Q CB -0.101 28.649 28.738 0.020 0.000 0.945 175 Q HN 0.493 nan 8.270 nan 0.000 0.461 176 N N -1.282 117.425 118.700 0.012 0.000 2.313 176 N HA 0.167 4.900 4.740 -0.012 0.000 0.207 176 N C -0.027 175.505 175.510 0.038 0.000 1.141 176 N CA 0.365 53.432 53.050 0.028 0.000 0.830 176 N CB 0.319 38.824 38.487 0.029 0.000 1.008 176 N HN 0.412 nan 8.380 nan 0.000 0.481 177 G N -0.163 108.647 108.800 0.017 0.000 2.175 177 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.244 177 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.244 177 G C 0.043 174.900 174.900 -0.072 0.000 0.982 177 G CA -0.121 45.003 45.100 0.040 0.000 0.641 177 G HN 0.156 nan 8.290 nan 0.000 0.527 178 V N 1.328 121.117 119.914 -0.209 0.000 2.461 178 V HA 0.342 4.455 4.120 -0.012 0.000 0.275 178 V C 1.713 177.664 176.094 -0.240 0.000 1.047 178 V CA 0.157 62.211 62.300 -0.411 0.000 0.955 178 V CB 1.533 33.118 31.823 -0.397 0.000 0.988 178 V HN 0.113 nan 8.190 nan 0.000 0.471 179 V N 3.546 123.320 119.914 -0.234 0.000 2.649 179 V HA 0.078 4.191 4.120 -0.012 0.000 0.248 179 V C 0.848 176.865 176.094 -0.129 0.000 1.054 179 V CA 1.495 63.715 62.300 -0.132 0.000 1.073 179 V CB 0.180 31.949 31.823 -0.090 0.000 0.699 179 V HN 1.059 nan 8.190 nan 0.000 0.463 180 S N -1.720 113.877 115.700 -0.172 0.000 2.656 180 S HA 0.499 4.962 4.470 -0.012 0.000 0.265 180 S C -1.387 173.102 174.600 -0.185 0.000 1.110 180 S CA -0.826 57.286 58.200 -0.146 0.000 0.821 180 S CB 1.217 64.360 63.200 -0.096 0.000 1.099 180 S HN 0.013 nan 8.310 nan 0.000 0.471 181 I N 1.063 121.537 120.570 -0.160 0.000 2.441 181 I HA 0.433 4.596 4.170 -0.012 0.000 0.295 181 I C -1.250 174.793 176.117 -0.123 0.000 0.994 181 I CA -1.006 60.180 61.300 -0.189 0.000 1.144 181 I CB 1.708 39.572 38.000 -0.227 0.000 1.314 181 I HN 0.474 nan 8.210 nan 0.000 0.445 182 L N 6.910 128.062 121.223 -0.120 0.000 2.297 182 L HA 0.322 4.655 4.340 -0.012 0.000 0.277 182 L C -0.457 176.383 176.870 -0.050 0.000 1.040 182 L CA -0.367 54.431 54.840 -0.069 0.000 0.867 182 L CB 0.825 42.841 42.059 -0.072 0.000 1.244 182 L HN 0.371 nan 8.230 nan 0.000 0.433 183 L N 4.192 125.401 121.223 -0.023 0.000 2.325 183 L HA 0.448 4.781 4.340 -0.012 0.000 0.284 183 L C 0.564 177.447 176.870 0.022 0.000 1.089 183 L CA 0.313 55.146 54.840 -0.011 0.000 0.836 183 L CB 0.540 42.614 42.059 0.025 0.000 1.184 183 L HN 0.719 nan 8.230 nan 0.000 0.444 184 T N 1.724 116.302 114.554 0.041 0.000 2.895 184 T HA 0.932 5.275 4.350 -0.012 0.000 0.283 184 T C -0.028 174.712 174.700 0.067 0.000 1.014 184 T CA -0.362 61.793 62.100 0.091 0.000 1.037 184 T CB 1.781 70.753 68.868 0.175 0.000 1.006 184 T HN 0.873 nan 8.240 nan 0.000 0.468 185 G N 0.174 109.002 108.800 0.047 0.000 2.759 185 G HA2 0.457 4.410 3.960 -0.012 0.000 0.297 185 G HA3 0.457 4.410 3.960 -0.012 0.000 0.297 185 G C 0.626 175.495 174.900 -0.052 0.000 1.434 185 G CA -0.180 44.905 45.100 -0.025 0.000 0.980 185 G HN 1.012 nan 8.290 nan 0.000 0.531 186 S N 0.450 116.102 115.700 -0.080 0.000 2.389 186 S HA 0.099 4.562 4.470 -0.012 0.000 0.231 186 S C 2.032 176.569 174.600 -0.106 0.000 1.052 186 S CA 1.950 60.087 58.200 -0.104 0.000 1.053 186 S CB -0.371 62.767 63.200 -0.102 0.000 0.886 186 S HN 2.753 nan 8.310 nan 0.000 0.456 187 G N 0.105 108.823 108.800 -0.137 0.000 2.163 187 G HA2 0.354 4.307 3.960 -0.012 0.000 0.213 187 G HA3 0.354 4.307 3.960 -0.012 0.000 0.213 187 G C 1.131 176.044 174.900 0.023 0.000 0.991 187 G CA 0.238 45.244 45.100 -0.156 0.000 0.653 187 G HN 1.978 nan 8.290 nan 0.000 0.518 188 G N -0.324 108.453 108.800 -0.039 0.000 2.819 188 G HA2 0.172 4.125 3.960 -0.012 0.000 0.682 188 G HA3 0.172 4.125 3.960 -0.012 0.000 0.682 188 G C -0.744 174.066 174.900 -0.149 0.000 1.481 188 G CA 0.231 45.287 45.100 -0.072 0.000 0.904 188 G HN 0.803 nan 8.290 nan 0.000 0.563 189 P HA 0.084 nan 4.420 nan 0.000 0.233 189 P C 0.874 178.023 177.300 -0.252 0.000 1.167 189 P CA 1.008 63.871 63.100 -0.393 0.000 0.770 189 P CB -0.003 31.365 31.700 -0.554 0.000 0.837 190 F N -0.378 119.525 119.950 -0.078 0.000 2.750 190 F HA 0.369 4.889 4.527 -0.011 0.000 0.297 190 F C 2.314 178.064 175.800 -0.084 0.000 1.138 190 F CA -0.891 57.034 58.000 -0.124 0.000 1.346 190 F CB -0.032 38.828 39.000 -0.233 0.000 0.965 190 F HN -0.218 nan 8.300 nan 0.000 0.514 191 R N 1.531 122.098 120.500 0.112 0.000 2.115 191 R HA -0.110 4.223 4.340 -0.012 0.000 0.230 191 R C 0.827 177.167 176.300 0.067 0.000 1.111 191 R CA 1.605 57.787 56.100 0.136 0.000 0.976 191 R CB 0.059 30.451 30.300 0.153 0.000 0.870 191 R HN 0.383 nan 8.270 nan 0.000 0.445 192 E N -0.177 120.052 120.200 0.049 0.000 2.548 192 E HA 0.097 4.440 4.350 -0.012 0.000 0.206 192 E C -0.713 175.894 176.600 0.012 0.000 1.005 192 E CA -0.197 56.218 56.400 0.026 0.000 0.951 192 E CB 1.210 30.921 29.700 0.019 0.000 1.035 192 E HN 0.115 nan 8.360 nan 0.000 0.470 193 T N 4.066 118.630 114.554 0.017 0.000 2.851 193 T HA 0.130 4.473 4.350 -0.012 0.000 0.298 193 T C -2.237 172.440 174.700 -0.037 0.000 0.977 193 T CA -1.323 60.768 62.100 -0.016 0.000 1.126 193 T CB 0.707 69.551 68.868 -0.040 0.000 0.916 193 T HN 0.026 nan 8.240 nan 0.000 0.529 194 P HA 0.037 nan 4.420 nan 0.000 0.264 194 P C 1.121 178.391 177.300 -0.049 0.000 1.179 194 P CA -0.067 63.010 63.100 -0.037 0.000 0.763 194 P CB 0.700 32.380 31.700 -0.034 0.000 0.806 195 L N 1.360 122.558 121.223 -0.042 0.000 1.990 195 L HA -0.183 4.150 4.340 -0.012 0.000 0.213 195 L C 1.802 178.647 176.870 -0.041 0.000 1.072 195 L CA 1.657 56.469 54.840 -0.045 0.000 0.755 195 L CB -0.499 41.538 42.059 -0.036 0.000 0.889 195 L HN 0.420 nan 8.230 nan 0.000 0.432 196 R N 0.628 121.107 120.500 -0.034 0.000 3.247 196 R HA -0.026 4.307 4.340 -0.012 0.000 0.212 196 R C -0.524 175.749 176.300 -0.044 0.000 1.604 196 R CA 0.532 56.613 56.100 -0.031 0.000 1.279 196 R CB -0.375 29.911 30.300 -0.024 0.000 1.277 196 R HN 0.188 nan 8.270 nan 0.000 0.669 197 D N 1.207 121.572 120.400 -0.059 0.000 2.481 197 D HA -0.030 4.603 4.640 -0.012 0.000 0.568 197 D C 0.785 177.000 176.300 -0.141 0.000 0.968 197 D CA 0.064 54.009 54.000 -0.091 0.000 1.126 197 D CB -0.187 40.553 40.800 -0.100 0.000 1.576 197 D HN 0.356 nan 8.370 nan 0.000 0.365 198 L N 0.621 121.787 121.223 -0.096 0.000 2.313 198 L HA 0.149 4.482 4.340 -0.012 0.000 0.214 198 L C 2.416 179.329 176.870 0.071 0.000 1.119 198 L CA 1.269 56.071 54.840 -0.063 0.000 0.809 198 L CB -0.143 41.970 42.059 0.091 0.000 0.933 198 L HN 0.016 nan 8.230 nan 0.000 0.449 199 A N -0.130 122.707 122.820 0.029 0.000 1.969 199 A HA -0.157 4.156 4.320 -0.012 0.000 0.218 199 A C 2.198 179.809 177.584 0.045 0.000 1.169 199 A CA 1.843 53.909 52.037 0.048 0.000 0.635 199 A CB -0.684 18.325 19.000 0.014 0.000 0.810 199 A HN 0.441 nan 8.150 nan 0.000 0.445 200 T N -2.838 111.709 114.554 -0.013 0.000 3.235 200 T HA 0.361 4.704 4.350 -0.012 0.000 0.251 200 T C 0.373 175.039 174.700 -0.057 0.000 1.060 200 T CA -0.340 61.748 62.100 -0.021 0.000 0.949 200 T CB -0.527 68.316 68.868 -0.043 0.000 1.020 200 T HN 0.068 nan 8.240 nan 0.000 0.564 201 M N 3.672 123.221 119.600 -0.084 0.000 2.185 201 M HA 0.321 4.794 4.480 -0.012 0.000 0.357 201 M C 0.781 177.150 176.300 0.115 0.000 1.260 201 M CA -0.304 54.865 55.300 -0.218 0.000 1.124 201 M CB 0.802 32.919 32.600 -0.805 0.000 1.600 201 M HN 0.464 nan 8.290 nan 0.000 0.467 202 T N 0.698 115.300 114.554 0.079 0.000 2.912 202 T HA 0.504 4.847 4.350 -0.012 0.000 0.280 202 T C -2.138 172.702 174.700 0.233 0.000 0.989 202 T CA -1.682 60.495 62.100 0.128 0.000 0.995 202 T CB 1.498 70.388 68.868 0.037 0.000 1.077 202 T HN 0.361 nan 8.240 nan 0.000 0.531 203 P HA 0.059 nan 4.420 nan 0.000 0.221 203 P C 0.929 178.300 177.300 0.119 0.000 1.150 203 P CA 0.592 63.649 63.100 -0.072 0.000 0.800 203 P CB 0.111 31.580 31.700 -0.386 0.000 0.787 204 D N -0.812 119.645 120.400 0.096 0.000 2.277 204 D HA -0.079 4.554 4.640 -0.012 0.000 0.208 204 D C 1.658 178.101 176.300 0.237 0.000 0.962 204 D CA 0.896 54.973 54.000 0.128 0.000 0.865 204 D CB -0.084 40.760 40.800 0.073 0.000 0.939 204 D HN 0.340 nan 8.370 nan 0.000 0.510 205 Q N -0.264 119.694 119.800 0.264 0.000 2.451 205 Q HA 0.180 4.513 4.340 -0.012 0.000 0.206 205 Q C 0.313 176.600 176.000 0.479 0.000 0.947 205 Q CA 0.281 56.264 55.803 0.300 0.000 0.937 205 Q CB 0.736 29.624 28.738 0.250 0.000 1.025 205 Q HN 0.023 nan 8.270 nan 0.000 0.511 206 A N 0.379 123.550 122.820 0.584 0.000 2.984 206 A HA 0.474 4.788 4.320 -0.012 0.000 0.320 206 A C -1.098 176.608 177.584 0.203 0.000 1.142 206 A CA -0.409 51.881 52.037 0.421 0.000 0.772 206 A CB 0.503 19.659 19.000 0.260 0.000 1.195 206 A HN 0.201 nan 8.150 nan 0.000 0.459 207 C N 1.961 121.098 119.300 -0.272 0.000 3.212 207 C HA 0.514 4.967 4.460 -0.012 0.000 0.367 207 C C 0.443 175.082 174.990 -0.584 0.000 0.979 207 C CA -0.483 58.329 59.018 -0.343 0.000 1.283 207 C CB -0.869 26.814 27.740 -0.095 0.000 1.644 207 C HN 1.068 nan 8.230 nan 0.000 0.575 208 R N 1.776 121.990 120.500 -0.476 0.000 3.390 208 R HA -0.110 4.223 4.340 -0.012 0.000 0.280 208 R C -0.604 175.525 176.300 -0.285 0.000 1.126 208 R CA 0.482 56.405 56.100 -0.295 0.000 0.757 208 R CB -1.763 28.436 30.300 -0.168 0.000 1.296 208 R HN 0.802 nan 8.270 nan 0.000 0.431 209 H N 1.735 120.788 119.070 -0.029 0.000 2.668 209 H HA 0.181 4.730 4.556 -0.012 0.000 0.303 209 H C -1.533 173.785 175.328 -0.016 0.000 1.074 209 H CA -1.964 54.066 56.048 -0.030 0.000 1.406 209 H CB 0.403 30.127 29.762 -0.064 0.000 1.442 209 H HN 0.090 nan 8.280 nan 0.000 0.482 210 P HA -0.308 nan 4.420 nan 0.000 0.275 210 P C 0.068 177.415 177.300 0.079 0.000 1.195 210 P CA 0.448 63.596 63.100 0.081 0.000 0.779 210 P CB 0.536 32.273 31.700 0.061 0.000 0.793 211 N N -0.452 118.302 118.700 0.091 0.000 2.846 211 N HA -0.175 4.558 4.740 -0.012 0.000 0.249 211 N C -0.148 175.510 175.510 0.247 0.000 1.090 211 N CA 1.272 54.386 53.050 0.108 0.000 0.674 211 N CB -1.819 36.697 38.487 0.048 0.000 0.938 211 N HN 0.950 nan 8.380 nan 0.000 0.559 212 W N -0.736 120.551 121.300 -0.022 0.000 3.787 212 W HA -0.251 4.402 4.660 -0.012 0.000 0.390 212 W C -0.929 175.568 176.519 -0.036 0.000 1.524 212 W CA 0.554 57.882 57.345 -0.028 0.000 0.741 212 W CB -1.383 28.061 29.460 -0.028 0.000 2.700 212 W HN 0.379 nan 8.180 nan 0.000 1.172 213 S N 2.750 118.606 115.700 0.260 0.000 2.616 213 S HA 0.645 5.108 4.470 -0.012 0.000 0.276 213 S C -0.852 173.760 174.600 0.021 0.000 1.159 213 S CA -0.307 57.896 58.200 0.005 0.000 1.000 213 S CB 1.146 64.321 63.200 -0.042 0.000 1.117 213 S HN 0.398 nan 8.310 nan 0.000 0.464 214 M N 4.814 124.405 119.600 -0.015 0.000 2.450 214 M HA 0.467 4.940 4.480 -0.012 0.000 0.194 214 M C -0.850 175.431 176.300 -0.032 0.000 1.021 214 M CA 0.152 55.443 55.300 -0.015 0.000 0.915 214 M CB 0.941 33.566 32.600 0.041 0.000 2.919 214 M HN 0.858 nan 8.290 nan 0.000 0.374 215 G N 1.904 110.667 108.800 -0.062 0.000 2.596 215 G HA2 0.305 4.258 3.960 -0.012 0.000 0.300 215 G HA3 0.305 4.258 3.960 -0.012 0.000 0.300 215 G C -0.072 174.801 174.900 -0.046 0.000 1.370 215 G CA -0.791 44.280 45.100 -0.048 0.000 1.170 215 G HN 0.704 nan 8.290 nan 0.000 0.594 216 R N 0.987 121.470 120.500 -0.028 0.000 2.179 216 R HA -0.189 4.144 4.340 -0.012 0.000 0.238 216 R C 2.175 178.490 176.300 0.025 0.000 1.119 216 R CA 1.755 57.851 56.100 -0.007 0.000 0.915 216 R CB -0.165 30.137 30.300 0.002 0.000 0.870 216 R HN 0.402 nan 8.270 nan 0.000 0.432 217 K N 0.816 121.231 120.400 0.026 0.000 2.001 217 K HA -0.092 4.221 4.320 -0.012 0.000 0.208 217 K C 2.266 178.886 176.600 0.032 0.000 1.048 217 K CA 1.539 57.854 56.287 0.046 0.000 0.932 217 K CB -0.321 32.198 32.500 0.031 0.000 0.715 217 K HN 0.398 nan 8.250 nan 0.000 0.437 218 I N -0.865 119.701 120.570 -0.008 0.000 2.916 218 I HA -0.109 4.054 4.170 -0.012 0.000 0.267 218 I C 1.723 177.816 176.117 -0.040 0.000 1.263 218 I CA 0.865 62.146 61.300 -0.033 0.000 1.471 218 I CB -0.266 37.688 38.000 -0.076 0.000 1.089 218 I HN -0.155 nan 8.210 nan 0.000 0.468 219 S N 1.294 116.978 115.700 -0.028 0.000 2.406 219 S HA -0.021 4.442 4.470 -0.012 0.000 0.228 219 S C 1.981 176.589 174.600 0.014 0.000 1.020 219 S CA 1.198 59.373 58.200 -0.041 0.000 0.965 219 S CB -0.122 63.037 63.200 -0.068 0.000 0.798 219 S HN 0.404 nan 8.310 nan 0.000 0.488 220 V N 1.921 121.890 119.914 0.092 0.000 2.871 220 V HA -0.048 4.065 4.120 -0.012 0.000 0.256 220 V C 1.538 177.703 176.094 0.118 0.000 1.082 220 V CA 1.246 63.651 62.300 0.175 0.000 1.105 220 V CB -0.478 31.488 31.823 0.239 0.000 0.713 220 V HN 0.330 nan 8.190 nan 0.000 0.473 221 D N -0.626 119.806 120.400 0.052 0.000 2.271 221 D HA -0.031 4.602 4.640 -0.012 0.000 0.206 221 D C 2.343 178.646 176.300 0.004 0.000 0.967 221 D CA 1.301 55.315 54.000 0.023 0.000 0.867 221 D CB 0.234 41.033 40.800 -0.002 0.000 0.960 221 D HN 0.408 nan 8.370 nan 0.000 0.509 222 S N 0.162 115.849 115.700 -0.022 0.000 2.377 222 S HA 0.008 4.471 4.470 -0.012 0.000 0.223 222 S C 2.050 176.645 174.600 -0.009 0.000 1.030 222 S CA 1.110 59.276 58.200 -0.057 0.000 0.970 222 S CB 0.013 63.153 63.200 -0.100 0.000 0.830 222 S HN 0.156 nan 8.310 nan 0.000 0.473 223 A N 0.962 123.781 122.820 -0.001 0.000 1.902 223 A HA -0.060 4.253 4.320 -0.012 0.000 0.217 223 A C 2.420 180.207 177.584 0.339 0.000 1.181 223 A CA 2.317 54.357 52.037 0.004 0.000 0.623 223 A CB -1.400 17.516 19.000 -0.141 0.000 0.818 223 A HN 0.768 nan 8.150 nan 0.000 0.443 224 T N -5.373 109.374 114.554 0.322 0.000 3.057 224 T HA 0.284 4.627 4.350 -0.012 0.000 0.254 224 T C 0.842 175.680 174.700 0.230 0.000 1.094 224 T CA 0.746 63.008 62.100 0.269 0.000 1.088 224 T CB -0.245 68.642 68.868 0.032 0.000 0.934 224 T HN 0.413 nan 8.240 nan 0.000 0.497 225 M N -0.840 118.835 119.600 0.124 0.000 2.818 225 M HA -0.174 4.299 4.480 -0.012 0.000 0.204 225 M C 0.924 177.215 176.300 -0.014 0.000 0.552 225 M CA 0.511 55.801 55.300 -0.016 0.000 0.687 225 M CB -1.308 31.181 32.600 -0.186 0.000 2.512 225 M HN 0.404 nan 8.290 nan 0.000 0.563 226 M N 0.153 119.760 119.600 0.012 0.000 2.476 226 M HA -0.001 4.472 4.480 -0.012 0.000 0.262 226 M C 1.051 177.357 176.300 0.011 0.000 1.079 226 M CA 2.333 57.639 55.300 0.010 0.000 1.104 226 M CB -0.241 32.362 32.600 0.005 0.000 1.409 226 M HN 0.414 nan 8.290 nan 0.000 0.467 227 N N -0.005 118.692 118.700 -0.006 0.000 2.148 227 N HA -0.143 4.590 4.740 -0.012 0.000 0.186 227 N C 1.613 177.125 175.510 0.003 0.000 1.031 227 N CA 1.387 54.430 53.050 -0.011 0.000 0.848 227 N CB -0.078 38.381 38.487 -0.047 0.000 1.005 227 N HN 0.130 nan 8.380 nan 0.000 0.427 228 K N 0.331 120.714 120.400 -0.027 0.000 1.978 228 K HA 0.009 4.322 4.320 -0.012 0.000 0.214 228 K C 1.984 178.615 176.600 0.053 0.000 1.049 228 K CA 1.935 58.215 56.287 -0.013 0.000 0.939 228 K CB -1.305 31.144 32.500 -0.085 0.000 0.721 228 K HN 0.289 nan 8.250 nan 0.000 0.441 229 G N 0.814 109.628 108.800 0.023 0.000 2.545 229 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.222 229 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.222 229 G C 1.549 176.555 174.900 0.177 0.000 1.126 229 G CA 1.359 46.502 45.100 0.072 0.000 0.754 229 G HN 0.343 nan 8.290 nan 0.000 0.583 230 L N -0.355 120.948 121.223 0.132 0.000 2.291 230 L HA 0.048 4.381 4.340 -0.012 0.000 0.214 230 L C 2.661 179.643 176.870 0.187 0.000 1.120 230 L CA 0.749 55.679 54.840 0.149 0.000 0.799 230 L CB -0.153 41.957 42.059 0.084 0.000 0.925 230 L HN 0.299 nan 8.230 nan 0.000 0.446 231 E N -1.334 118.987 120.200 0.202 0.000 2.435 231 E HA -0.173 4.170 4.350 -0.012 0.000 0.195 231 E C 1.628 178.412 176.600 0.307 0.000 1.029 231 E CA 0.298 56.880 56.400 0.302 0.000 0.865 231 E CB 0.178 30.053 29.700 0.291 0.000 0.833 231 E HN 0.419 nan 8.360 nan 0.000 0.510 232 Y N 0.952 121.319 120.300 0.111 0.000 2.184 232 Y HA -0.121 4.423 4.550 -0.010 0.000 0.290 232 Y C 1.796 177.713 175.900 0.027 0.000 1.129 232 Y CA 1.255 59.379 58.100 0.040 0.000 1.144 232 Y CB 0.002 38.468 38.460 0.009 0.000 0.995 232 Y HN -0.069 nan 8.280 nan 0.000 0.513 233 I N 0.428 121.140 120.570 0.236 0.000 2.163 233 I HA -0.322 3.842 4.170 -0.012 0.000 0.243 233 I C 2.159 178.489 176.117 0.355 0.000 1.085 233 I CA 2.030 63.539 61.300 0.348 0.000 1.347 233 I CB -0.398 37.889 38.000 0.478 0.000 1.044 233 I HN 0.331 nan 8.210 nan 0.000 0.408 234 E N 1.009 121.371 120.200 0.269 0.000 2.072 234 E HA -0.180 4.163 4.350 -0.012 0.000 0.191 234 E C 2.338 179.030 176.600 0.154 0.000 0.985 234 E CA 1.162 57.677 56.400 0.192 0.000 0.801 234 E CB -0.254 29.424 29.700 -0.038 0.000 0.750 234 E HN 0.511 nan 8.360 nan 0.000 0.452 235 A N 2.250 125.221 122.820 0.252 0.000 1.859 235 A HA -0.246 4.067 4.320 -0.012 0.000 0.217 235 A C 2.161 179.757 177.584 0.020 0.000 1.198 235 A CA 1.436 53.614 52.037 0.235 0.000 0.629 235 A CB -0.497 18.613 19.000 0.183 0.000 0.830 235 A HN 0.045 nan 8.150 nan 0.000 0.446 236 R N -1.446 118.905 120.500 -0.248 0.000 2.113 236 R HA -0.241 4.092 4.340 -0.012 0.000 0.244 236 R C 2.068 178.219 176.300 -0.249 0.000 1.142 236 R CA 2.086 57.896 56.100 -0.483 0.000 0.953 236 R CB -0.650 28.917 30.300 -1.222 0.000 0.860 236 R HN 0.804 nan 8.270 nan 0.000 0.438 237 W N 0.269 121.564 121.300 -0.008 0.000 2.408 237 W HA -0.136 4.516 4.660 -0.013 0.000 0.311 237 W C 2.180 178.653 176.519 -0.078 0.000 1.190 237 W CA -0.097 57.274 57.345 0.044 0.000 1.321 237 W CB -0.697 28.807 29.460 0.072 0.000 1.143 237 W HN 0.056 nan 8.180 nan 0.000 0.501 238 L N -0.465 120.753 121.223 -0.008 0.000 2.013 238 L HA -0.186 4.147 4.340 -0.012 0.000 0.212 238 L C 1.718 178.329 176.870 -0.431 0.000 1.073 238 L CA 1.950 56.573 54.840 -0.361 0.000 0.753 238 L CB -1.158 40.419 42.059 -0.803 0.000 0.890 238 L HN -0.001 nan 8.230 nan 0.000 0.432 239 F N -1.276 118.727 119.950 0.088 0.000 2.727 239 F HA 0.189 4.708 4.527 -0.013 0.000 0.302 239 F C 0.895 176.694 175.800 -0.002 0.000 1.097 239 F CA 0.072 58.091 58.000 0.031 0.000 1.330 239 F CB -0.334 38.664 39.000 -0.003 0.000 1.084 239 F HN 0.220 nan 8.300 nan 0.000 0.578 240 N N 1.185 119.944 118.700 0.098 0.000 2.663 240 N HA -0.176 4.557 4.740 -0.012 0.000 0.263 240 N C -0.907 174.605 175.510 0.003 0.000 1.109 240 N CA 0.578 53.660 53.050 0.054 0.000 0.701 240 N CB -0.796 37.744 38.487 0.089 0.000 0.879 240 N HN 0.376 nan 8.380 nan 0.000 0.550 241 A N 0.783 123.556 122.820 -0.078 0.000 2.380 241 A HA 0.826 5.139 4.320 -0.012 0.000 0.315 241 A C 0.069 177.523 177.584 -0.218 0.000 1.101 241 A CA 0.035 51.996 52.037 -0.126 0.000 0.771 241 A CB 1.346 20.272 19.000 -0.123 0.000 1.287 241 A HN 0.872 nan 8.150 nan 0.000 0.436 242 S N 0.378 115.978 115.700 -0.167 0.000 2.593 242 S HA 0.591 5.054 4.470 -0.012 0.000 0.297 242 S C 1.059 175.567 174.600 -0.154 0.000 1.112 242 S CA -0.073 58.032 58.200 -0.158 0.000 1.043 242 S CB 1.581 64.731 63.200 -0.084 0.000 1.054 242 S HN 1.822 nan 8.310 nan 0.000 0.516 243 A N 1.712 124.460 122.820 -0.120 0.000 2.148 243 A HA -0.130 4.183 4.320 -0.012 0.000 0.222 243 A C 2.182 179.774 177.584 0.013 0.000 1.161 243 A CA 2.025 54.059 52.037 -0.006 0.000 0.662 243 A CB -1.354 17.690 19.000 0.074 0.000 0.799 243 A HN 1.204 nan 8.150 nan 0.000 0.466 244 S N -1.185 114.500 115.700 -0.024 0.000 2.458 244 S HA -0.057 4.406 4.470 -0.012 0.000 0.223 244 S C 1.491 176.070 174.600 -0.035 0.000 1.019 244 S CA 0.722 58.909 58.200 -0.022 0.000 0.937 244 S CB -0.277 62.907 63.200 -0.027 0.000 0.788 244 S HN 0.690 nan 8.310 nan 0.000 0.511 245 Q N 0.287 120.052 119.800 -0.059 0.000 2.280 245 Q HA 0.339 4.673 4.340 -0.012 0.000 0.202 245 Q C -0.509 175.442 176.000 -0.082 0.000 0.903 245 Q CA 0.097 55.854 55.803 -0.076 0.000 0.948 245 Q CB 0.082 28.767 28.738 -0.089 0.000 1.058 245 Q HN 0.452 nan 8.270 nan 0.000 0.493 246 M N 0.522 120.095 119.600 -0.046 0.000 2.602 246 M HA 0.432 4.905 4.480 -0.012 0.000 0.312 246 M C -0.901 175.438 176.300 0.064 0.000 1.181 246 M CA -0.279 55.019 55.300 -0.004 0.000 0.910 246 M CB 2.104 34.711 32.600 0.012 0.000 1.723 246 M HN -0.034 nan 8.290 nan 0.000 0.459 247 E N 0.944 121.187 120.200 0.070 0.000 2.335 247 E HA 0.542 4.886 4.350 -0.012 0.000 0.280 247 E C -1.598 175.048 176.600 0.077 0.000 0.918 247 E CA -0.690 55.749 56.400 0.065 0.000 0.765 247 E CB 3.009 32.717 29.700 0.013 0.000 1.218 247 E HN 0.327 nan 8.360 nan 0.000 0.425 248 V N 3.657 123.618 119.914 0.077 0.000 2.409 248 V HA 0.436 4.549 4.120 -0.012 0.000 0.291 248 V C -0.416 175.693 176.094 0.026 0.000 1.020 248 V CA -0.652 61.675 62.300 0.045 0.000 0.848 248 V CB 1.458 33.286 31.823 0.009 0.000 0.990 248 V HN 0.550 nan 8.190 nan 0.000 0.430 249 L N 5.176 126.419 121.223 0.034 0.000 2.362 249 L HA 0.620 4.953 4.340 -0.012 0.000 0.271 249 L C -0.823 176.093 176.870 0.076 0.000 1.002 249 L CA -0.786 54.097 54.840 0.072 0.000 0.818 249 L CB 1.976 44.103 42.059 0.113 0.000 1.298 249 L HN 0.457 nan 8.230 nan 0.000 0.420 250 I N 4.067 124.680 120.570 0.071 0.000 2.337 250 I HA 0.162 4.325 4.170 -0.012 0.000 0.291 250 I C -0.095 176.107 176.117 0.142 0.000 1.046 250 I CA -0.006 61.314 61.300 0.033 0.000 1.324 250 I CB 0.489 38.479 38.000 -0.017 0.000 1.409 250 I HN 0.552 nan 8.210 nan 0.000 0.494 251 H N 8.629 127.705 119.070 0.010 0.000 2.791 251 H HA 0.270 4.819 4.556 -0.011 0.000 0.272 251 H C -2.162 173.118 175.328 -0.079 0.000 1.188 251 H CA -1.781 54.226 56.048 -0.068 0.000 1.436 251 H CB 1.940 31.739 29.762 0.062 0.000 1.467 251 H HN 0.266 nan 8.280 nan 0.000 0.500 252 P HA -0.200 nan 4.420 nan 0.000 0.216 252 P C 1.002 178.085 177.300 -0.361 0.000 1.154 252 P CA 1.309 64.240 63.100 -0.282 0.000 0.865 252 P CB 0.404 31.987 31.700 -0.195 0.000 0.789 253 Q N -1.397 118.032 119.800 -0.618 0.000 2.378 253 Q HA 0.096 4.429 4.340 -0.012 0.000 0.205 253 Q C 0.793 176.637 176.000 -0.261 0.000 0.954 253 Q CA 0.521 56.084 55.803 -0.399 0.000 0.901 253 Q CB -0.762 27.797 28.738 -0.299 0.000 0.981 253 Q HN 0.006 nan 8.270 nan 0.000 0.483 254 S N -0.953 114.511 115.700 -0.392 0.000 3.614 254 S HA -0.155 4.308 4.470 -0.012 0.000 0.360 254 S C 0.875 175.704 174.600 0.382 0.000 1.023 254 S CA 0.507 58.812 58.200 0.175 0.000 1.114 254 S CB -1.716 61.648 63.200 0.273 0.000 0.907 254 S HN 0.276 nan 8.310 nan 0.000 0.470 255 V N -0.165 120.021 119.914 0.454 0.000 2.374 255 V HA 0.119 4.232 4.120 -0.012 0.000 0.241 255 V C 1.239 177.437 176.094 0.173 0.000 1.034 255 V CA 1.065 63.510 62.300 0.241 0.000 1.037 255 V CB -0.114 31.809 31.823 0.167 0.000 0.682 255 V HN 0.633 nan 8.190 nan 0.000 0.463 256 I N 1.066 121.800 120.570 0.274 0.000 2.505 256 I HA 0.056 4.219 4.170 -0.012 0.000 0.287 256 I C 1.373 177.678 176.117 0.314 0.000 1.104 256 I CA -0.042 61.315 61.300 0.094 0.000 1.387 256 I CB 0.617 38.549 38.000 -0.114 0.000 1.404 256 I HN 0.306 nan 8.210 nan 0.000 0.528 257 H N 3.397 122.559 119.070 0.153 0.000 2.502 257 H HA 0.229 4.778 4.556 -0.012 0.000 0.283 257 H C 0.368 175.765 175.328 0.115 0.000 1.015 257 H CA -0.020 56.134 56.048 0.176 0.000 1.298 257 H CB 0.363 30.222 29.762 0.161 0.000 1.411 257 H HN 0.581 nan 8.280 nan 0.000 0.556 258 S N -1.496 114.311 115.700 0.179 0.000 2.758 258 S HA 0.280 4.744 4.470 -0.012 0.000 0.278 258 S C -1.030 173.577 174.600 0.011 0.000 0.905 258 S CA -0.751 57.491 58.200 0.069 0.000 0.960 258 S CB 0.407 63.621 63.200 0.024 0.000 1.211 258 S HN 0.111 nan 8.310 nan 0.000 0.462 259 M N 1.190 120.768 119.600 -0.036 0.000 2.788 259 M HA 0.826 5.299 4.480 -0.012 0.000 0.291 259 M C -1.296 174.946 176.300 -0.096 0.000 1.213 259 M CA -0.943 54.323 55.300 -0.055 0.000 0.768 259 M CB 1.805 34.367 32.600 -0.063 0.000 1.766 259 M HN 0.342 nan 8.290 nan 0.000 0.460 260 V N 0.790 120.663 119.914 -0.068 0.000 2.655 260 V HA 0.435 4.549 4.120 -0.012 0.000 0.301 260 V C -0.914 175.140 176.094 -0.067 0.000 1.082 260 V CA -0.668 61.557 62.300 -0.126 0.000 0.899 260 V CB 1.990 33.728 31.823 -0.142 0.000 1.014 260 V HN 0.714 nan 8.190 nan 0.000 0.429 261 R N 2.821 123.228 120.500 -0.156 0.000 2.357 261 R HA 0.589 4.922 4.340 -0.012 0.000 0.296 261 R C -1.520 174.656 176.300 -0.207 0.000 1.052 261 R CA -0.249 55.797 56.100 -0.089 0.000 0.988 261 R CB 0.885 31.130 30.300 -0.092 0.000 1.025 261 R HN 0.649 nan 8.270 nan 0.000 0.469 262 Y N 0.947 121.210 120.300 -0.062 0.000 2.587 262 Y HA 0.133 4.675 4.550 -0.014 0.000 0.337 262 Y C 1.387 177.261 175.900 -0.042 0.000 1.065 262 Y CA -0.582 57.487 58.100 -0.051 0.000 1.126 262 Y CB 1.651 40.082 38.460 -0.049 0.000 1.279 262 Y HN 0.576 nan 8.280 nan 0.000 0.489 263 Q N 0.229 120.101 119.800 0.120 0.000 2.135 263 Q HA -0.205 4.128 4.340 -0.012 0.000 0.204 263 Q C 0.640 176.668 176.000 0.046 0.000 0.981 263 Q CA 2.014 57.850 55.803 0.055 0.000 0.856 263 Q CB -0.122 28.644 28.738 0.046 0.000 0.902 263 Q HN 0.797 nan 8.270 nan 0.000 0.425 264 D N -2.090 118.345 120.400 0.059 0.000 2.349 264 D HA 0.079 4.712 4.640 -0.012 0.000 0.224 264 D C 1.020 177.331 176.300 0.017 0.000 1.029 264 D CA 0.781 54.796 54.000 0.025 0.000 0.879 264 D CB 0.294 41.099 40.800 0.009 0.000 0.906 264 D HN 0.291 nan 8.370 nan 0.000 0.528 265 G N -0.626 108.194 108.800 0.033 0.000 2.232 265 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.226 265 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.226 265 G C 0.472 175.382 174.900 0.017 0.000 0.996 265 G CA 0.028 45.137 45.100 0.016 0.000 0.626 265 G HN 0.378 nan 8.290 nan 0.000 0.509 266 S N 0.014 115.728 115.700 0.024 0.000 2.560 266 S HA 0.447 4.910 4.470 -0.012 0.000 0.284 266 S C 0.367 175.006 174.600 0.064 0.000 1.327 266 S CA 0.279 58.476 58.200 -0.004 0.000 1.055 266 S CB 1.815 64.962 63.200 -0.090 0.000 0.868 266 S HN 0.882 nan 8.310 nan 0.000 0.506 267 V N 5.108 125.034 119.914 0.020 0.000 2.378 267 V HA 0.370 4.483 4.120 -0.012 0.000 0.288 267 V C -0.214 175.893 176.094 0.021 0.000 1.016 267 V CA -0.601 61.722 62.300 0.039 0.000 0.840 267 V CB 1.025 32.825 31.823 -0.038 0.000 0.994 267 V HN 0.685 nan 8.190 nan 0.000 0.431 268 L N 4.408 125.683 121.223 0.086 0.000 2.307 268 L HA 0.902 5.235 4.340 -0.012 0.000 0.282 268 L C 0.358 177.238 176.870 0.018 0.000 1.051 268 L CA -0.142 54.718 54.840 0.032 0.000 0.804 268 L CB 1.558 43.657 42.059 0.067 0.000 1.197 268 L HN 0.781 nan 8.230 nan 0.000 0.431 269 A N 3.072 125.889 122.820 -0.004 0.000 2.532 269 A HA 0.718 5.031 4.320 -0.012 0.000 0.290 269 A C -1.504 176.081 177.584 0.000 0.000 1.143 269 A CA -0.539 51.494 52.037 -0.006 0.000 0.728 269 A CB 2.363 21.354 19.000 -0.016 0.000 1.317 269 A HN 0.576 nan 8.150 nan 0.000 0.414 270 Q N 0.445 120.246 119.800 0.001 0.000 2.372 270 Q HA 0.733 5.066 4.340 -0.012 0.000 0.273 270 Q C -1.984 173.956 176.000 -0.101 0.000 1.078 270 Q CA -0.499 55.294 55.803 -0.018 0.000 0.806 270 Q CB 1.782 30.524 28.738 0.006 0.000 1.332 270 Q HN 0.816 nan 8.270 nan 0.000 0.435 271 L N -0.041 121.087 121.223 -0.158 0.000 2.469 271 L HA 1.036 5.369 4.340 -0.012 0.000 0.256 271 L C -0.036 176.640 176.870 -0.325 0.000 1.006 271 L CA -1.023 53.613 54.840 -0.340 0.000 0.832 271 L CB 2.183 44.179 42.059 -0.104 0.000 1.421 271 L HN 0.781 nan 8.230 nan 0.000 0.410 272 G N -0.257 108.279 108.800 -0.441 0.000 2.325 272 G HA2 0.282 4.235 3.960 -0.012 0.000 0.295 272 G HA3 0.282 4.235 3.960 -0.012 0.000 0.295 272 G C -1.766 173.032 174.900 -0.171 0.000 1.274 272 G CA -0.659 44.309 45.100 -0.220 0.000 0.857 272 G HN 0.458 nan 8.290 nan 0.000 0.499 273 E N 0.832 120.962 120.200 -0.117 0.000 2.392 273 E HA 0.226 4.569 4.350 -0.012 0.000 0.259 273 E C -1.305 175.146 176.600 -0.248 0.000 1.108 273 E CA -1.338 54.968 56.400 -0.155 0.000 0.916 273 E CB 1.503 31.116 29.700 -0.145 0.000 0.989 273 E HN 0.233 nan 8.360 nan 0.000 0.432 274 P HA -0.116 nan 4.420 nan 0.000 0.228 274 P C 0.248 176.823 177.300 -1.208 0.000 1.151 274 P CA 0.410 62.684 63.100 -1.377 0.000 0.770 274 P CB 0.220 31.080 31.700 -1.400 0.000 0.786 275 D N 0.562 120.638 120.400 -0.540 0.000 2.586 275 D HA -0.076 4.558 4.640 -0.012 0.000 0.234 275 D C 1.336 177.513 176.300 -0.205 0.000 1.132 275 D CA 0.328 54.150 54.000 -0.296 0.000 0.860 275 D CB 0.564 41.276 40.800 -0.146 0.000 1.159 275 D HN -0.128 nan 8.370 nan 0.000 0.490 276 M N 3.777 123.317 119.600 -0.100 0.000 2.630 276 M HA -0.053 4.420 4.480 -0.012 0.000 0.254 276 M C 1.649 177.959 176.300 0.016 0.000 1.092 276 M CA 0.708 56.014 55.300 0.010 0.000 1.087 276 M CB -0.391 32.261 32.600 0.088 0.000 1.453 276 M HN 0.396 nan 8.290 nan 0.000 0.509 277 R N -0.972 119.529 120.500 0.003 0.000 2.237 277 R HA -0.044 4.289 4.340 -0.012 0.000 0.219 277 R C 2.009 178.333 176.300 0.039 0.000 1.080 277 R CA 1.093 57.205 56.100 0.020 0.000 0.995 277 R CB -0.342 29.976 30.300 0.029 0.000 0.875 277 R HN 0.300 nan 8.270 nan 0.000 0.462 278 T N 1.466 116.044 114.554 0.040 0.000 2.698 278 T HA -0.044 4.299 4.350 -0.012 0.000 0.260 278 T C -1.006 173.762 174.700 0.113 0.000 1.044 278 T CA 1.120 63.264 62.100 0.073 0.000 1.149 278 T CB -0.660 68.248 68.868 0.065 0.000 0.864 278 T HN 0.247 nan 8.240 nan 0.000 0.419 279 P HA 0.157 nan 4.420 nan 0.000 0.227 279 P C 1.395 178.759 177.300 0.108 0.000 1.161 279 P CA 0.793 63.968 63.100 0.126 0.000 0.788 279 P CB -0.146 31.617 31.700 0.106 0.000 0.822 280 I N -0.007 120.597 120.570 0.057 0.000 2.439 280 I HA -0.133 4.030 4.170 -0.012 0.000 0.251 280 I C 2.534 178.646 176.117 -0.008 0.000 1.139 280 I CA 1.093 62.395 61.300 0.003 0.000 1.438 280 I CB -0.520 37.463 38.000 -0.028 0.000 1.085 280 I HN -0.089 nan 8.210 nan 0.000 0.427 281 A N 0.099 122.944 122.820 0.042 0.000 1.897 281 A HA -0.236 4.077 4.320 -0.012 0.000 0.215 281 A C 2.336 179.998 177.584 0.131 0.000 1.181 281 A CA 1.375 53.449 52.037 0.062 0.000 0.620 281 A CB -0.921 18.138 19.000 0.098 0.000 0.821 281 A HN 0.507 nan 8.150 nan 0.000 0.443 282 H N 1.132 120.256 119.070 0.091 0.000 2.267 282 H HA -0.168 4.380 4.556 -0.013 0.000 0.297 282 H C 2.232 177.652 175.328 0.153 0.000 1.080 282 H CA 2.883 59.020 56.048 0.147 0.000 1.278 282 H CB -0.567 29.282 29.762 0.144 0.000 1.365 282 H HN 0.517 nan 8.280 nan 0.000 0.489 283 T N -0.806 113.734 114.554 -0.024 0.000 2.720 283 T HA -0.191 4.152 4.350 -0.012 0.000 0.268 283 T C 2.421 177.086 174.700 -0.059 0.000 1.037 283 T CA 1.894 63.897 62.100 -0.161 0.000 1.144 283 T CB -0.569 68.227 68.868 -0.119 0.000 0.864 283 T HN 0.290 nan 8.240 nan 0.000 0.444 284 M N 1.165 120.758 119.600 -0.012 0.000 2.099 284 M HA 0.126 4.599 4.480 -0.012 0.000 0.262 284 M C 2.961 179.450 176.300 0.316 0.000 1.067 284 M CA 1.758 57.090 55.300 0.053 0.000 1.124 284 M CB -0.454 31.971 32.600 -0.291 0.000 1.353 284 M HN 0.477 nan 8.290 nan 0.000 0.410 285 A N -0.680 122.310 122.820 0.283 0.000 1.968 285 A HA -0.119 4.194 4.320 -0.012 0.000 0.217 285 A C 0.634 178.330 177.584 0.187 0.000 1.169 285 A CA -0.004 52.193 52.037 0.266 0.000 0.638 285 A CB -0.853 18.267 19.000 0.200 0.000 0.812 285 A HN 0.634 nan 8.150 nan 0.000 0.446 286 W N 1.966 123.219 121.300 -0.077 0.000 2.672 286 W HA -0.026 4.632 4.660 -0.004 0.000 0.329 286 W C -1.478 175.037 176.519 -0.005 0.000 1.085 286 W CA 0.266 57.555 57.345 -0.094 0.000 1.303 286 W CB 0.608 29.962 29.460 -0.175 0.000 1.150 286 W HN 0.172 nan 8.180 nan 0.000 0.561 287 P HA -0.055 nan 4.420 nan 0.000 0.255 287 P C -0.456 176.659 177.300 -0.307 0.000 1.301 287 P CA 0.656 63.202 63.100 -0.923 0.000 0.817 287 P CB 0.012 31.086 31.700 -1.044 0.000 1.259 288 N N 0.980 119.605 118.700 -0.126 0.000 2.620 288 N HA 0.361 5.094 4.740 -0.012 0.000 0.307 288 N C 0.480 176.007 175.510 0.030 0.000 1.316 288 N CA -0.486 52.531 53.050 -0.055 0.000 0.931 288 N CB 0.752 39.189 38.487 -0.084 0.000 1.116 288 N HN -0.073 nan 8.380 nan 0.000 0.573 289 R N -0.427 120.095 120.500 0.038 0.000 2.799 289 R HA 0.666 4.999 4.340 -0.012 0.000 0.270 289 R C -0.818 175.535 176.300 0.088 0.000 1.010 289 R CA -0.762 55.395 56.100 0.094 0.000 0.916 289 R CB 1.737 32.103 30.300 0.111 0.000 1.228 289 R HN 0.532 nan 8.270 nan 0.000 0.469 290 V N -1.511 118.485 119.914 0.137 0.000 3.206 290 V HA 0.577 4.690 4.120 -0.012 0.000 0.305 290 V C -0.660 175.523 176.094 0.149 0.000 1.257 290 V CA -1.310 61.089 62.300 0.165 0.000 1.057 290 V CB 2.140 34.126 31.823 0.271 0.000 1.075 290 V HN 0.681 nan 8.190 nan 0.000 0.443 291 N N 0.842 119.628 118.700 0.145 0.000 2.445 291 N HA 0.616 5.349 4.740 -0.012 0.000 0.264 291 N C 0.708 176.291 175.510 0.122 0.000 1.227 291 N CA 0.099 53.211 53.050 0.104 0.000 0.963 291 N CB 1.279 39.807 38.487 0.067 0.000 1.188 291 N HN 0.972 nan 8.380 nan 0.000 0.491 292 S N -1.987 113.767 115.700 0.091 0.000 2.679 292 S HA 0.340 4.803 4.470 -0.012 0.000 0.258 292 S C 1.174 175.835 174.600 0.102 0.000 1.068 292 S CA 0.038 58.301 58.200 0.106 0.000 1.115 292 S CB 0.378 63.627 63.200 0.082 0.000 1.078 292 S HN 0.886 nan 8.310 nan 0.000 0.603 293 G N 1.247 110.068 108.800 0.035 0.000 2.132 293 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.234 293 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.234 293 G C -0.062 174.845 174.900 0.012 0.000 0.989 293 G CA -0.033 45.064 45.100 -0.005 0.000 0.676 293 G HN 0.759 nan 8.290 nan 0.000 0.522 294 V N 0.355 120.277 119.914 0.013 0.000 2.743 294 V HA 0.515 4.628 4.120 -0.012 0.000 0.301 294 V C 1.024 177.111 176.094 -0.011 0.000 1.057 294 V CA -0.570 61.728 62.300 -0.003 0.000 1.006 294 V CB 1.794 33.614 31.823 -0.005 0.000 1.024 294 V HN 0.464 nan 8.190 nan 0.000 0.473 295 K N 3.562 123.946 120.400 -0.026 0.000 2.412 295 K HA 0.209 4.522 4.320 -0.012 0.000 0.281 295 K C -2.440 174.144 176.600 -0.027 0.000 1.027 295 K CA -1.062 55.208 56.287 -0.028 0.000 0.989 295 K CB 0.521 32.998 32.500 -0.040 0.000 0.935 295 K HN 0.406 nan 8.250 nan 0.000 0.475 296 P HA -0.000 nan 4.420 nan 0.000 0.271 296 P C -0.540 176.746 177.300 -0.023 0.000 1.233 296 P CA -0.202 62.899 63.100 0.001 0.000 0.764 296 P CB 0.484 32.197 31.700 0.022 0.000 0.825 297 L N 3.775 124.964 121.223 -0.057 0.000 2.700 297 L HA -0.092 4.241 4.340 -0.012 0.000 0.276 297 L C 0.768 177.552 176.870 -0.143 0.000 1.200 297 L CA 0.736 55.468 54.840 -0.181 0.000 0.951 297 L CB -0.013 41.841 42.059 -0.342 0.000 1.226 297 L HN 0.412 nan 8.230 nan 0.000 0.489 298 D N 4.977 125.295 120.400 -0.136 0.000 2.483 298 D HA 0.005 4.638 4.640 -0.012 0.000 0.220 298 D C 0.919 177.174 176.300 -0.075 0.000 1.173 298 D CA -0.226 53.750 54.000 -0.040 0.000 0.964 298 D CB 0.380 41.161 40.800 -0.030 0.000 1.046 298 D HN 0.335 nan 8.370 nan 0.000 0.517 299 F N 1.002 120.951 119.950 -0.002 0.000 2.449 299 F HA -0.182 4.338 4.527 -0.012 0.000 0.299 299 F C 2.328 178.130 175.800 0.005 0.000 1.092 299 F CA 0.346 58.348 58.000 0.002 0.000 1.446 299 F CB -0.058 38.944 39.000 0.002 0.000 1.084 299 F HN 0.448 nan 8.300 nan 0.000 0.567 300 C N -0.415 118.966 119.300 0.134 0.000 2.739 300 C HA -0.042 4.411 4.460 -0.012 0.000 0.285 300 C C 1.495 176.509 174.990 0.039 0.000 1.301 300 C CA 0.131 59.199 59.018 0.083 0.000 1.700 300 C CB -0.719 27.060 27.740 0.064 0.000 2.147 300 C HN 0.138 nan 8.230 nan 0.000 0.510 301 K N 1.400 121.808 120.400 0.013 0.000 2.146 301 K HA 0.307 4.620 4.320 -0.012 0.000 0.220 301 K C -1.039 175.543 176.600 -0.030 0.000 1.227 301 K CA 0.316 56.599 56.287 -0.007 0.000 1.185 301 K CB -0.392 32.100 32.500 -0.014 0.000 1.333 301 K HN 0.246 nan 8.250 nan 0.000 0.242 302 L N -0.191 121.022 121.223 -0.017 0.000 2.465 302 L HA 0.224 4.557 4.340 -0.012 0.000 0.257 302 L C -0.371 176.496 176.870 -0.006 0.000 0.988 302 L CA -0.368 54.454 54.840 -0.031 0.000 0.827 302 L CB 2.418 44.448 42.059 -0.048 0.000 1.397 302 L HN 0.137 nan 8.230 nan 0.000 0.410 303 S N 0.712 116.404 115.700 -0.014 0.000 2.632 303 S HA 0.731 5.194 4.470 -0.012 0.000 0.267 303 S C -0.070 174.535 174.600 0.008 0.000 1.276 303 S CA -0.227 57.968 58.200 -0.009 0.000 0.998 303 S CB 1.250 64.433 63.200 -0.029 0.000 0.953 303 S HN 0.756 nan 8.310 nan 0.000 0.547 304 A N 1.701 124.525 122.820 0.006 0.000 2.425 304 A HA 0.443 4.756 4.320 -0.012 0.000 0.249 304 A C -0.284 177.302 177.584 0.003 0.000 1.084 304 A CA -0.325 51.724 52.037 0.020 0.000 0.781 304 A CB -0.283 18.726 19.000 0.014 0.000 1.019 304 A HN 0.749 nan 8.150 nan 0.000 0.490 305 L N 2.951 124.191 121.223 0.030 0.000 2.257 305 L HA 0.454 4.787 4.340 -0.012 0.000 0.290 305 L C 0.571 177.326 176.870 -0.191 0.000 1.044 305 L CA -0.427 54.401 54.840 -0.020 0.000 0.810 305 L CB 0.933 43.057 42.059 0.108 0.000 1.193 305 L HN 0.897 nan 8.230 nan 0.000 0.425 306 T N -1.160 113.171 114.554 -0.370 0.000 2.940 306 T HA 0.808 5.151 4.350 -0.012 0.000 0.288 306 T C -0.546 173.657 174.700 -0.830 0.000 1.045 306 T CA -0.659 61.206 62.100 -0.393 0.000 1.018 306 T CB 1.942 70.731 68.868 -0.132 0.000 1.151 306 T HN 0.173 nan 8.240 nan 0.000 0.529 307 F N -0.632 119.387 119.950 0.115 0.000 2.664 307 F HA 0.883 5.404 4.527 -0.011 0.000 0.317 307 F C 0.086 175.926 175.800 0.065 0.000 1.108 307 F CA -0.937 57.124 58.000 0.103 0.000 0.957 307 F CB 2.032 41.073 39.000 0.068 0.000 1.365 307 F HN 1.103 nan 8.300 nan 0.000 0.475 308 A N 0.260 123.226 122.820 0.243 0.000 2.567 308 A HA 0.807 5.120 4.320 -0.012 0.000 0.291 308 A C -1.912 175.740 177.584 0.114 0.000 1.048 308 A CA -0.405 51.719 52.037 0.145 0.000 0.661 308 A CB 0.512 19.572 19.000 0.100 0.000 1.288 308 A HN 1.395 nan 8.150 nan 0.000 0.424 309 A N 1.531 124.407 122.820 0.094 0.000 2.293 309 A HA 0.866 5.179 4.320 -0.012 0.000 0.302 309 A C -2.308 175.308 177.584 0.053 0.000 1.119 309 A CA -1.539 50.545 52.037 0.079 0.000 0.823 309 A CB -0.053 19.009 19.000 0.102 0.000 1.097 309 A HN 0.665 nan 8.150 nan 0.000 0.491 310 P HA 0.149 nan 4.420 nan 0.000 0.275 310 P C -1.162 176.144 177.300 0.010 0.000 1.228 310 P CA -0.118 62.914 63.100 -0.114 0.000 0.786 310 P CB 0.835 32.267 31.700 -0.448 0.000 0.927 311 D N 1.658 122.154 120.400 0.160 0.000 2.411 311 D HA 0.080 4.713 4.640 -0.012 0.000 0.225 311 D C 0.386 176.761 176.300 0.124 0.000 1.156 311 D CA -0.511 53.582 54.000 0.156 0.000 0.874 311 D CB -0.118 40.749 40.800 0.112 0.000 1.034 311 D HN 0.179 nan 8.370 nan 0.000 0.502 312 Y N 1.651 122.015 120.300 0.106 0.000 2.716 312 Y HA -0.086 4.456 4.550 -0.012 0.000 0.302 312 Y C 1.593 177.522 175.900 0.049 0.000 1.160 312 Y CA 0.503 58.652 58.100 0.082 0.000 1.362 312 Y CB 0.098 38.577 38.460 0.031 0.000 0.988 312 Y HN 0.400 nan 8.280 nan 0.000 0.546 313 D N -0.807 119.666 120.400 0.122 0.000 2.269 313 D HA -0.042 4.592 4.640 -0.012 0.000 0.220 313 D C 2.198 178.482 176.300 -0.028 0.000 0.962 313 D CA 0.604 54.633 54.000 0.048 0.000 0.884 313 D CB -0.202 40.619 40.800 0.036 0.000 1.023 313 D HN 0.235 nan 8.370 nan 0.000 0.484 314 R N -0.232 120.211 120.500 -0.096 0.000 2.148 314 R HA -0.094 4.239 4.340 -0.012 0.000 0.227 314 R C -0.055 175.952 176.300 -0.487 0.000 1.103 314 R CA 0.862 56.771 56.100 -0.318 0.000 0.983 314 R CB 0.093 30.108 30.300 -0.475 0.000 0.874 314 R HN 0.159 nan 8.270 nan 0.000 0.451 315 Y N -0.669 119.602 120.300 -0.048 0.000 2.748 315 Y HA 0.362 4.905 4.550 -0.011 0.000 0.359 315 Y C -2.034 173.814 175.900 -0.087 0.000 1.030 315 Y CA -2.523 55.530 58.100 -0.078 0.000 1.169 315 Y CB 1.810 40.180 38.460 -0.150 0.000 1.127 315 Y HN 0.065 nan 8.280 nan 0.000 0.644 316 P HA -0.119 nan 4.420 nan 0.000 0.217 316 P C 1.305 178.631 177.300 0.043 0.000 1.151 316 P CA 1.240 64.369 63.100 0.049 0.000 0.828 316 P CB 0.349 32.049 31.700 0.001 0.000 0.788 317 C N -1.160 118.151 119.300 0.019 0.000 2.409 317 C HA -0.066 4.387 4.460 -0.012 0.000 0.288 317 C C 2.518 177.521 174.990 0.021 0.000 1.395 317 C CA 0.684 59.708 59.018 0.010 0.000 1.792 317 C CB -1.999 25.737 27.740 -0.006 0.000 1.847 317 C HN 0.233 nan 8.230 nan 0.000 0.534 318 L N -0.033 121.199 121.223 0.016 0.000 2.168 318 L HA 0.012 4.345 4.340 -0.012 0.000 0.203 318 L C 2.511 179.417 176.870 0.060 0.000 1.078 318 L CA 1.137 55.963 54.840 -0.024 0.000 0.780 318 L CB -0.413 41.546 42.059 -0.167 0.000 0.939 318 L HN 0.100 nan 8.230 nan 0.000 0.451 319 K N 0.544 121.056 120.400 0.186 0.000 2.097 319 K HA -0.149 4.164 4.320 -0.012 0.000 0.205 319 K C 1.952 178.602 176.600 0.083 0.000 1.050 319 K CA 1.289 57.708 56.287 0.220 0.000 0.938 319 K CB -0.530 32.134 32.500 0.274 0.000 0.718 319 K HN 0.223 nan 8.250 nan 0.000 0.442 320 L N -0.144 121.121 121.223 0.069 0.000 1.970 320 L HA -0.186 4.147 4.340 -0.012 0.000 0.212 320 L C 2.051 178.961 176.870 0.066 0.000 1.071 320 L CA 1.854 56.725 54.840 0.052 0.000 0.751 320 L CB -0.611 41.470 42.059 0.036 0.000 0.889 320 L HN 0.270 nan 8.230 nan 0.000 0.432 321 A N -0.600 122.260 122.820 0.068 0.000 2.024 321 A HA -0.244 4.069 4.320 -0.012 0.000 0.220 321 A C 2.144 179.822 177.584 0.158 0.000 1.164 321 A CA 1.896 54.000 52.037 0.113 0.000 0.643 321 A CB -0.436 18.627 19.000 0.104 0.000 0.806 321 A HN 0.549 nan 8.150 nan 0.000 0.451 322 M N -1.269 118.355 119.600 0.040 0.000 2.193 322 M HA -0.097 4.376 4.480 -0.012 0.000 0.265 322 M C 1.988 178.377 176.300 0.149 0.000 1.071 322 M CA 1.519 56.818 55.300 -0.002 0.000 1.140 322 M CB -0.335 32.111 32.600 -0.256 0.000 1.369 322 M HN 0.450 nan 8.290 nan 0.000 0.423 323 E N 0.707 120.963 120.200 0.093 0.000 2.152 323 E HA -0.081 4.262 4.350 -0.012 0.000 0.192 323 E C 2.087 178.762 176.600 0.126 0.000 0.983 323 E CA 1.034 57.490 56.400 0.094 0.000 0.818 323 E CB -0.165 29.565 29.700 0.051 0.000 0.758 323 E HN 0.466 nan 8.360 nan 0.000 0.467 324 A N 1.008 123.908 122.820 0.133 0.000 1.940 324 A HA -0.212 4.101 4.320 -0.012 0.000 0.219 324 A C 1.968 179.645 177.584 0.156 0.000 1.176 324 A CA 1.140 53.251 52.037 0.124 0.000 0.631 324 A CB -0.755 18.316 19.000 0.119 0.000 0.814 324 A HN 0.341 nan 8.150 nan 0.000 0.446 325 F N 0.774 120.793 119.950 0.115 0.000 2.171 325 F HA -0.133 4.387 4.527 -0.012 0.000 0.300 325 F C 2.092 177.933 175.800 0.069 0.000 1.090 325 F CA 1.833 59.903 58.000 0.117 0.000 1.293 325 F CB 0.087 39.171 39.000 0.140 0.000 1.013 325 F HN 0.193 nan 8.300 nan 0.000 0.486 326 E N 0.115 120.481 120.200 0.277 0.000 2.409 326 E HA -0.181 4.162 4.350 -0.012 0.000 0.198 326 E C 1.849 178.486 176.600 0.060 0.000 1.024 326 E CA 0.859 57.359 56.400 0.166 0.000 0.861 326 E CB -0.339 29.444 29.700 0.139 0.000 0.788 326 E HN 0.652 nan 8.360 nan 0.000 0.521 327 Q N -0.588 119.233 119.800 0.035 0.000 2.396 327 Q HA 0.259 4.592 4.340 -0.012 0.000 0.209 327 Q C 0.562 176.551 176.000 -0.018 0.000 0.906 327 Q CA 0.505 56.316 55.803 0.012 0.000 0.927 327 Q CB 1.023 29.773 28.738 0.021 0.000 1.069 327 Q HN 0.196 nan 8.270 nan 0.000 0.523 328 G N -0.030 108.732 108.800 -0.063 0.000 2.392 328 G HA2 -0.157 3.796 3.960 -0.012 0.000 0.677 328 G HA3 -0.157 3.796 3.960 -0.012 0.000 0.677 328 G C -0.414 174.448 174.900 -0.064 0.000 1.334 328 G CA -0.803 44.259 45.100 -0.063 0.000 0.961 328 G HN -0.093 nan 8.290 nan 0.000 0.616 329 Q N -0.540 119.232 119.800 -0.046 0.000 2.439 329 Q HA -0.007 4.326 4.340 -0.012 0.000 0.211 329 Q C 2.664 178.630 176.000 -0.057 0.000 0.978 329 Q CA 1.950 57.713 55.803 -0.066 0.000 0.897 329 Q CB -0.261 28.406 28.738 -0.117 0.000 0.956 329 Q HN 0.997 nan 8.270 nan 0.000 0.483 330 A N 0.128 122.925 122.820 -0.039 0.000 1.935 330 A HA 0.142 4.455 4.320 -0.012 0.000 0.214 330 A C 2.221 179.795 177.584 -0.018 0.000 1.178 330 A CA 1.149 53.168 52.037 -0.030 0.000 0.640 330 A CB -0.290 18.697 19.000 -0.021 0.000 0.825 330 A HN 0.318 nan 8.150 nan 0.000 0.447 331 A N -0.044 122.769 122.820 -0.011 0.000 1.929 331 A HA -0.050 4.263 4.320 -0.012 0.000 0.216 331 A C 2.391 179.985 177.584 0.017 0.000 1.176 331 A CA 2.319 54.359 52.037 0.005 0.000 0.628 331 A CB -1.122 17.886 19.000 0.013 0.000 0.816 331 A HN 0.679 nan 8.150 nan 0.000 0.444 332 T N -4.088 110.476 114.554 0.017 0.000 2.978 332 T HA -0.058 4.285 4.350 -0.012 0.000 0.262 332 T C 1.744 176.451 174.700 0.013 0.000 1.063 332 T CA 1.743 63.869 62.100 0.043 0.000 1.140 332 T CB -0.674 68.246 68.868 0.087 0.000 0.886 332 T HN 0.248 nan 8.240 nan 0.000 0.470 333 T N 1.975 116.518 114.554 -0.018 0.000 2.867 333 T HA 0.218 4.561 4.350 -0.012 0.000 0.268 333 T C 2.292 176.979 174.700 -0.022 0.000 1.057 333 T CA 1.097 63.175 62.100 -0.037 0.000 1.136 333 T CB -0.531 68.303 68.868 -0.056 0.000 0.874 333 T HN 0.592 nan 8.240 nan 0.000 0.466 334 A N 0.757 123.570 122.820 -0.012 0.000 2.123 334 A HA 0.283 4.596 4.320 -0.012 0.000 0.214 334 A C 2.116 179.701 177.584 0.001 0.000 1.152 334 A CA 0.311 52.344 52.037 -0.007 0.000 0.728 334 A CB -0.357 18.640 19.000 -0.005 0.000 0.814 334 A HN 0.403 nan 8.150 nan 0.000 0.464 335 L N 0.146 121.375 121.223 0.010 0.000 2.162 335 L HA -0.051 4.282 4.340 -0.012 0.000 0.205 335 L C 1.942 178.821 176.870 0.015 0.000 1.086 335 L CA 2.246 57.097 54.840 0.018 0.000 0.778 335 L CB -0.858 41.223 42.059 0.037 0.000 0.928 335 L HN 0.548 nan 8.230 nan 0.000 0.446 336 N N 0.514 119.221 118.700 0.012 0.000 2.142 336 N HA -0.121 4.612 4.740 -0.012 0.000 0.186 336 N C 1.819 177.329 175.510 -0.001 0.000 1.023 336 N CA 1.774 54.827 53.050 0.006 0.000 0.852 336 N CB -0.018 38.466 38.487 -0.004 0.000 0.998 336 N HN 0.340 nan 8.380 nan 0.000 0.424 337 A N 0.672 123.489 122.820 -0.005 0.000 1.835 337 A HA 0.083 4.396 4.320 -0.012 0.000 0.215 337 A C 2.406 179.990 177.584 -0.001 0.000 1.199 337 A CA 2.027 54.061 52.037 -0.006 0.000 0.615 337 A CB -1.561 17.433 19.000 -0.010 0.000 0.838 337 A HN 0.454 nan 8.150 nan 0.000 0.444 338 A N -0.012 122.808 122.820 0.000 0.000 2.024 338 A HA -0.242 4.071 4.320 -0.012 0.000 0.220 338 A C 1.907 179.493 177.584 0.003 0.000 1.164 338 A CA 2.267 54.305 52.037 0.002 0.000 0.643 338 A CB -0.883 18.117 19.000 -0.000 0.000 0.806 338 A HN 0.696 nan 8.150 nan 0.000 0.451 339 N N -0.106 118.596 118.700 0.003 0.000 2.188 339 N HA -0.156 4.577 4.740 -0.012 0.000 0.184 339 N C 1.596 177.114 175.510 0.013 0.000 1.018 339 N CA 1.826 54.877 53.050 0.003 0.000 0.858 339 N CB -0.272 38.217 38.487 0.003 0.000 0.989 339 N HN 0.627 nan 8.380 nan 0.000 0.426 340 E N -0.483 119.725 120.200 0.013 0.000 2.150 340 E HA -0.116 4.227 4.350 -0.012 0.000 0.193 340 E C 1.509 178.124 176.600 0.026 0.000 0.985 340 E CA 0.476 56.887 56.400 0.019 0.000 0.814 340 E CB 0.089 29.795 29.700 0.010 0.000 0.752 340 E HN 0.401 nan 8.360 nan 0.000 0.466 341 I N 1.337 121.919 120.570 0.020 0.000 2.094 341 I HA -0.243 3.920 4.170 -0.012 0.000 0.234 341 I C 2.913 179.052 176.117 0.037 0.000 1.063 341 I CA 1.933 63.247 61.300 0.023 0.000 1.328 341 I CB -1.812 36.197 38.000 0.015 0.000 1.058 341 I HN 0.237 nan 8.210 nan 0.000 0.400 342 T N -0.043 114.530 114.554 0.032 0.000 2.624 342 T HA -0.183 4.160 4.350 -0.012 0.000 0.268 342 T C 2.038 176.792 174.700 0.090 0.000 1.041 342 T CA 2.039 64.165 62.100 0.043 0.000 1.159 342 T CB -1.285 67.588 68.868 0.008 0.000 0.863 342 T HN 0.086 nan 8.240 nan 0.000 0.434 343 V N 2.662 122.625 119.914 0.082 0.000 2.282 343 V HA -0.185 3.928 4.120 -0.012 0.000 0.249 343 V C 3.301 179.519 176.094 0.207 0.000 1.057 343 V CA 1.975 64.367 62.300 0.153 0.000 1.032 343 V CB -1.589 30.301 31.823 0.111 0.000 0.645 343 V HN 0.767 nan 8.190 nan 0.000 0.447 344 A N -0.271 122.620 122.820 0.119 0.000 1.908 344 A HA -0.170 4.143 4.320 -0.012 0.000 0.218 344 A C 2.429 180.063 177.584 0.083 0.000 1.181 344 A CA 2.279 54.368 52.037 0.087 0.000 0.627 344 A CB -0.819 18.212 19.000 0.051 0.000 0.818 344 A HN 0.622 nan 8.150 nan 0.000 0.445 345 A N -1.045 121.832 122.820 0.094 0.000 1.902 345 A HA -0.081 4.232 4.320 -0.012 0.000 0.217 345 A C 2.058 179.709 177.584 0.111 0.000 1.181 345 A CA 1.703 53.790 52.037 0.082 0.000 0.623 345 A CB -0.761 18.286 19.000 0.079 0.000 0.818 345 A HN 0.818 nan 8.150 nan 0.000 0.443 346 F N 0.770 120.743 119.950 0.038 0.000 2.171 346 F HA -0.106 4.414 4.527 -0.011 0.000 0.300 346 F C 1.739 177.586 175.800 0.078 0.000 1.090 346 F CA 1.602 59.643 58.000 0.068 0.000 1.293 346 F CB -0.229 38.831 39.000 0.100 0.000 1.013 346 F HN 0.134 nan 8.300 nan 0.000 0.486 347 L N -0.190 120.947 121.223 -0.143 0.000 2.291 347 L HA -0.028 4.305 4.340 -0.012 0.000 0.214 347 L C 2.461 179.226 176.870 -0.176 0.000 1.120 347 L CA 0.923 55.629 54.840 -0.223 0.000 0.799 347 L CB -1.029 41.021 42.059 -0.015 0.000 0.925 347 L HN 0.263 nan 8.230 nan 0.000 0.446 348 A N -0.971 121.787 122.820 -0.103 0.000 2.267 348 A HA 0.065 4.378 4.320 -0.012 0.000 0.213 348 A C 0.668 178.205 177.584 -0.079 0.000 1.192 348 A CA -0.111 51.884 52.037 -0.070 0.000 0.851 348 A CB 0.040 19.023 19.000 -0.027 0.000 0.881 348 A HN 0.490 nan 8.150 nan 0.000 0.494 349 Q N -1.109 118.622 119.800 -0.115 0.000 2.419 349 Q HA -0.194 4.139 4.340 -0.012 0.000 0.316 349 Q C 0.098 176.085 176.000 -0.021 0.000 1.434 349 Q CA 0.901 56.652 55.803 -0.087 0.000 0.780 349 Q CB -2.070 26.617 28.738 -0.084 0.000 1.083 349 Q HN 0.818 nan 8.270 nan 0.000 0.357 350 Q N -0.235 119.573 119.800 0.012 0.000 2.288 350 Q HA 0.327 4.660 4.340 -0.012 0.000 0.256 350 Q C 0.658 176.688 176.000 0.050 0.000 0.835 350 Q CA 0.820 56.639 55.803 0.027 0.000 0.958 350 Q CB 1.127 29.881 28.738 0.026 0.000 1.125 350 Q HN 0.685 nan 8.270 nan 0.000 0.513 351 I N -2.415 118.208 120.570 0.089 0.000 2.894 351 I HA 0.525 4.688 4.170 -0.012 0.000 0.302 351 I C -0.788 175.446 176.117 0.195 0.000 1.188 351 I CA -1.466 59.898 61.300 0.108 0.000 1.014 351 I CB 1.964 40.019 38.000 0.090 0.000 1.242 351 I HN -0.189 nan 8.210 nan 0.000 0.430 352 R N 1.385 121.981 120.500 0.160 0.000 2.801 352 R HA 0.170 4.503 4.340 -0.012 0.000 0.273 352 R C 0.529 176.988 176.300 0.265 0.000 1.080 352 R CA -0.219 56.010 56.100 0.216 0.000 1.197 352 R CB 0.377 30.744 30.300 0.111 0.000 1.109 352 R HN 0.724 nan 8.270 nan 0.000 0.535 353 F N 0.982 121.007 119.950 0.126 0.000 2.102 353 F HA -0.207 4.312 4.527 -0.012 0.000 0.298 353 F C 2.293 177.959 175.800 -0.222 0.000 1.105 353 F CA 2.062 59.886 58.000 -0.292 0.000 1.239 353 F CB -0.497 38.325 39.000 -0.296 0.000 0.991 353 F HN 0.482 nan 8.300 nan 0.000 0.474 354 T N -0.675 113.742 114.554 -0.230 0.000 3.155 354 T HA -0.113 4.230 4.350 -0.012 0.000 0.264 354 T C 1.276 175.840 174.700 -0.227 0.000 1.160 354 T CA 1.379 63.315 62.100 -0.273 0.000 1.075 354 T CB -0.614 68.215 68.868 -0.065 0.000 0.921 354 T HN 0.282 nan 8.240 nan 0.000 0.533 355 D N 0.299 120.591 120.400 -0.180 0.000 2.333 355 D HA 0.177 4.810 4.640 -0.012 0.000 0.208 355 D C 1.920 178.141 176.300 -0.131 0.000 0.984 355 D CA 0.253 54.190 54.000 -0.104 0.000 0.873 355 D CB 0.054 40.841 40.800 -0.021 0.000 0.935 355 D HN 0.483 nan 8.370 nan 0.000 0.521 356 I N 1.077 121.507 120.570 -0.234 0.000 2.179 356 I HA -0.230 3.933 4.170 -0.012 0.000 0.242 356 I C 2.480 178.497 176.117 -0.167 0.000 1.088 356 I CA 0.920 62.101 61.300 -0.199 0.000 1.357 356 I CB -0.289 37.527 38.000 -0.307 0.000 1.051 356 I HN -0.079 nan 8.210 nan 0.000 0.409 357 A N 1.115 123.802 122.820 -0.222 0.000 1.845 357 A HA -0.185 4.128 4.320 -0.012 0.000 0.215 357 A C 2.583 180.115 177.584 -0.088 0.000 1.195 357 A CA 2.101 54.050 52.037 -0.145 0.000 0.616 357 A CB -1.024 17.878 19.000 -0.163 0.000 0.832 357 A HN 0.427 nan 8.150 nan 0.000 0.443 358 A N -0.631 122.136 122.820 -0.088 0.000 1.940 358 A HA -0.049 4.264 4.320 -0.012 0.000 0.219 358 A C 2.202 179.763 177.584 -0.038 0.000 1.176 358 A CA 1.611 53.617 52.037 -0.053 0.000 0.631 358 A CB -0.544 18.426 19.000 -0.050 0.000 0.814 358 A HN 0.485 nan 8.150 nan 0.000 0.446 359 L N -0.716 120.481 121.223 -0.042 0.000 2.095 359 L HA -0.113 4.220 4.340 -0.012 0.000 0.204 359 L C 2.177 179.034 176.870 -0.021 0.000 1.080 359 L CA 0.890 55.715 54.840 -0.026 0.000 0.759 359 L CB -0.616 41.431 42.059 -0.020 0.000 0.914 359 L HN 0.347 nan 8.230 nan 0.000 0.439 360 N N 0.428 119.111 118.700 -0.028 0.000 2.205 360 N HA -0.197 4.536 4.740 -0.012 0.000 0.186 360 N C 1.856 177.360 175.510 -0.010 0.000 1.015 360 N CA 1.045 54.085 53.050 -0.017 0.000 0.862 360 N CB -0.253 38.221 38.487 -0.022 0.000 0.986 360 N HN 0.303 nan 8.380 nan 0.000 0.429 361 L N 0.372 121.587 121.223 -0.014 0.000 1.955 361 L HA -0.223 4.110 4.340 -0.012 0.000 0.213 361 L C 2.397 179.265 176.870 -0.003 0.000 1.072 361 L CA 1.499 56.336 54.840 -0.006 0.000 0.755 361 L CB -0.651 41.402 42.059 -0.011 0.000 0.888 361 L HN 0.120 nan 8.230 nan 0.000 0.432 362 S N -0.729 114.967 115.700 -0.007 0.000 2.369 362 S HA -0.227 4.236 4.470 -0.012 0.000 0.225 362 S C 1.917 176.516 174.600 -0.002 0.000 1.043 362 S CA 2.023 60.221 58.200 -0.004 0.000 1.074 362 S CB -0.497 62.699 63.200 -0.006 0.000 0.962 362 S HN 0.378 nan 8.310 nan 0.000 0.433 363 V N 2.531 122.444 119.914 -0.002 0.000 2.317 363 V HA -0.188 3.925 4.120 -0.012 0.000 0.251 363 V C 2.483 178.578 176.094 0.001 0.000 1.065 363 V CA 1.738 64.037 62.300 -0.001 0.000 1.049 363 V CB -0.801 31.022 31.823 -0.001 0.000 0.651 363 V HN 0.483 nan 8.190 nan 0.000 0.450 364 L N -0.253 120.972 121.223 0.003 0.000 2.131 364 L HA -0.156 4.178 4.340 -0.012 0.000 0.210 364 L C 2.452 179.326 176.870 0.006 0.000 1.092 364 L CA 1.995 56.840 54.840 0.007 0.000 0.759 364 L CB -0.853 41.213 42.059 0.012 0.000 0.903 364 L HN 0.561 nan 8.230 nan 0.000 0.435 365 E N -0.070 120.132 120.200 0.004 0.000 2.021 365 E HA -0.108 4.235 4.350 -0.012 0.000 0.191 365 E C 0.739 177.340 176.600 0.002 0.000 0.971 365 E CA 0.224 56.626 56.400 0.004 0.000 0.825 365 E CB -0.131 29.570 29.700 0.002 0.000 0.788 365 E HN 0.284 nan 8.360 nan 0.000 0.460 366 K N 1.284 121.685 120.400 0.001 0.000 2.086 366 K HA 0.062 4.375 4.320 -0.012 0.000 0.215 366 K C -0.306 176.294 176.600 0.000 0.000 1.207 366 K CA 0.408 56.696 56.287 0.000 0.000 1.206 366 K CB -0.467 32.032 32.500 -0.000 0.000 1.253 366 K HN 0.202 nan 8.250 nan 0.000 0.234 367 M N 1.720 121.320 119.600 0.000 0.000 2.691 367 M HA -0.030 4.443 4.480 -0.012 0.000 0.126 367 M C -1.969 174.331 176.300 0.000 0.000 0.875 367 M CA -0.186 55.114 55.300 -0.000 0.000 0.658 367 M CB 0.876 33.476 32.600 -0.001 0.000 2.900 367 M HN 0.203 nan 8.290 nan 0.000 0.314 368 D N 5.899 126.299 120.400 -0.000 0.000 2.374 368 D HA 0.435 5.068 4.640 -0.012 0.000 0.240 368 D C -0.579 175.720 176.300 -0.001 0.000 1.229 368 D CA -0.017 53.983 54.000 -0.000 0.000 0.895 368 D CB 0.578 41.379 40.800 0.000 0.000 1.046 368 D HN 0.540 nan 8.370 nan 0.000 0.498 369 M N 2.897 122.496 119.600 -0.002 0.000 2.371 369 M HA 0.452 4.925 4.480 -0.012 0.000 0.301 369 M C 0.269 176.566 176.300 -0.005 0.000 1.173 369 M CA -0.502 54.795 55.300 -0.004 0.000 1.020 369 M CB 0.908 33.504 32.600 -0.006 0.000 1.490 369 M HN 0.104 nan 8.290 nan 0.000 0.485 370 R N -0.413 120.082 120.500 -0.007 0.000 2.515 370 R HA 0.401 4.734 4.340 -0.012 0.000 0.291 370 R C -1.240 175.054 176.300 -0.011 0.000 1.046 370 R CA -0.604 55.492 56.100 -0.007 0.000 0.914 370 R CB 0.998 31.295 30.300 -0.005 0.000 1.191 370 R HN 0.720 nan 8.270 nan 0.000 0.435 371 E N 3.636 123.830 120.200 -0.010 0.000 3.142 371 E HA -0.083 4.260 4.350 -0.012 0.000 0.276 371 E C -1.720 174.868 176.600 -0.020 0.000 0.887 371 E CA 0.076 56.467 56.400 -0.015 0.000 0.975 371 E CB 0.364 30.061 29.700 -0.006 0.000 0.937 371 E HN 0.417 nan 8.360 nan 0.000 0.516 372 P HA 0.021 nan 4.420 nan 0.000 0.300 372 P C 0.200 177.482 177.300 -0.030 0.000 1.294 372 P CA 0.035 63.114 63.100 -0.034 0.000 0.757 372 P CB 0.395 32.064 31.700 -0.052 0.000 1.377 373 Q N -2.825 116.958 119.800 -0.028 0.000 1.656 373 Q HA 0.190 4.523 4.340 -0.012 0.000 0.159 373 Q C -1.149 174.841 176.000 -0.016 0.000 0.744 373 Q CA 0.096 55.887 55.803 -0.021 0.000 0.767 373 Q CB -0.084 28.646 28.738 -0.014 0.000 1.205 373 Q HN 0.668 nan 8.270 nan 0.000 0.368 374 C N -4.547 114.745 119.300 -0.013 0.000 3.253 374 C HA 0.487 4.940 4.460 -0.012 0.000 0.362 374 C C 1.215 176.211 174.990 0.010 0.000 1.487 374 C CA -0.546 58.472 59.018 0.001 0.000 1.179 374 C CB 0.139 27.877 27.740 -0.004 0.000 1.660 374 C HN -0.143 nan 8.230 nan 0.000 0.438 375 V N 1.394 121.326 119.914 0.029 0.000 3.444 375 V HA -0.046 4.067 4.120 -0.012 0.000 0.271 375 V C 1.263 177.361 176.094 0.007 0.000 1.188 375 V CA 2.459 64.782 62.300 0.037 0.000 1.168 375 V CB -1.184 30.675 31.823 0.059 0.000 0.810 375 V HN 0.882 nan 8.190 nan 0.000 0.500 376 D N -0.721 119.678 120.400 -0.002 0.000 2.394 376 D HA -0.013 4.621 4.640 -0.012 0.000 0.226 376 D C 1.700 177.992 176.300 -0.014 0.000 0.990 376 D CA 0.433 54.428 54.000 -0.008 0.000 0.902 376 D CB 0.025 40.821 40.800 -0.008 0.000 1.038 376 D HN 0.338 nan 8.370 nan 0.000 0.499 377 D N -0.089 120.301 120.400 -0.017 0.000 2.117 377 D HA -0.116 4.517 4.640 -0.012 0.000 0.197 377 D C 1.973 178.256 176.300 -0.028 0.000 0.987 377 D CA 0.800 54.787 54.000 -0.021 0.000 0.829 377 D CB 0.182 40.968 40.800 -0.023 0.000 0.961 377 D HN -0.021 nan 8.370 nan 0.000 0.460 378 V N 0.655 120.547 119.914 -0.037 0.000 2.407 378 V HA -0.210 3.903 4.120 -0.012 0.000 0.248 378 V C 2.358 178.427 176.094 -0.041 0.000 1.055 378 V CA 1.166 63.435 62.300 -0.051 0.000 1.049 378 V CB -0.521 31.257 31.823 -0.075 0.000 0.662 378 V HN 0.276 nan 8.190 nan 0.000 0.455 379 L N -0.262 120.944 121.223 -0.029 0.000 2.017 379 L HA -0.174 4.159 4.340 -0.012 0.000 0.208 379 L C 2.745 179.603 176.870 -0.020 0.000 1.073 379 L CA 1.923 56.749 54.840 -0.023 0.000 0.745 379 L CB -0.830 41.219 42.059 -0.015 0.000 0.894 379 L HN 0.347 nan 8.230 nan 0.000 0.432 380 S N -0.129 115.561 115.700 -0.018 0.000 2.353 380 S HA -0.164 4.299 4.470 -0.012 0.000 0.222 380 S C 1.974 176.564 174.600 -0.016 0.000 1.035 380 S CA 1.465 59.656 58.200 -0.015 0.000 1.025 380 S CB -0.210 62.982 63.200 -0.013 0.000 0.902 380 S HN 0.189 nan 8.310 nan 0.000 0.440 381 V N 1.564 121.466 119.914 -0.020 0.000 2.546 381 V HA -0.201 3.912 4.120 -0.012 0.000 0.254 381 V C 2.092 178.175 176.094 -0.019 0.000 1.076 381 V CA 2.288 64.576 62.300 -0.020 0.000 1.087 381 V CB -0.891 30.917 31.823 -0.026 0.000 0.674 381 V HN 0.509 nan 8.190 nan 0.000 0.470 382 D N 0.095 120.482 120.400 -0.022 0.000 2.103 382 D HA -0.033 4.600 4.640 -0.012 0.000 0.199 382 D C 2.135 178.427 176.300 -0.013 0.000 0.978 382 D CA 1.211 55.200 54.000 -0.019 0.000 0.829 382 D CB -0.169 40.616 40.800 -0.024 0.000 0.981 382 D HN 0.381 nan 8.370 nan 0.000 0.464 383 A N -0.174 122.639 122.820 -0.012 0.000 2.121 383 A HA -0.095 4.218 4.320 -0.012 0.000 0.218 383 A C 1.740 179.320 177.584 -0.007 0.000 1.154 383 A CA 1.122 53.154 52.037 -0.009 0.000 0.679 383 A CB -0.337 18.658 19.000 -0.008 0.000 0.795 383 A HN 0.179 nan 8.150 nan 0.000 0.458 384 N N -0.186 118.509 118.700 -0.008 0.000 2.368 384 N HA 0.151 4.884 4.740 -0.012 0.000 0.176 384 N C 1.704 177.211 175.510 -0.005 0.000 1.021 384 N CA 1.129 54.175 53.050 -0.006 0.000 0.888 384 N CB -0.236 38.247 38.487 -0.007 0.000 0.995 384 N HN 0.387 nan 8.380 nan 0.000 0.437 385 A N 0.993 123.809 122.820 -0.006 0.000 1.930 385 A HA 0.021 4.335 4.320 -0.012 0.000 0.215 385 A C 2.082 179.665 177.584 -0.003 0.000 1.176 385 A CA 0.752 52.786 52.037 -0.005 0.000 0.632 385 A CB -0.168 18.828 19.000 -0.006 0.000 0.819 385 A HN 0.106 nan 8.150 nan 0.000 0.445 386 R N -0.586 119.912 120.500 -0.003 0.000 2.073 386 R HA -0.158 4.175 4.340 -0.012 0.000 0.234 386 R C 2.142 178.442 176.300 0.000 0.000 1.134 386 R CA 1.627 57.727 56.100 -0.001 0.000 0.952 386 R CB -0.275 30.024 30.300 -0.002 0.000 0.850 386 R HN 0.527 nan 8.270 nan 0.000 0.433 387 E N 0.443 120.643 120.200 -0.001 0.000 2.110 387 E HA -0.108 4.235 4.350 -0.012 0.000 0.193 387 E C 1.808 178.408 176.600 0.000 0.000 0.988 387 E CA 0.858 57.258 56.400 -0.000 0.000 0.804 387 E CB 0.074 29.773 29.700 -0.001 0.000 0.745 387 E HN 0.045 nan 8.360 nan 0.000 0.458 388 V N 0.228 120.142 119.914 -0.000 0.000 2.809 388 V HA -0.126 3.987 4.120 -0.012 0.000 0.256 388 V C 2.005 178.099 176.094 0.001 0.000 1.080 388 V CA 1.424 63.724 62.300 -0.000 0.000 1.102 388 V CB -0.491 31.331 31.823 -0.001 0.000 0.705 388 V HN 0.361 nan 8.190 nan 0.000 0.475 389 A N 0.110 122.930 122.820 0.001 0.000 1.862 389 A HA -0.046 4.267 4.320 -0.012 0.000 0.211 389 A C 2.363 179.950 177.584 0.006 0.000 1.220 389 A CA 0.964 53.002 52.037 0.003 0.000 0.616 389 A CB -0.420 18.582 19.000 0.003 0.000 0.878 389 A HN 0.372 nan 8.150 nan 0.000 0.453 390 R N -0.154 120.349 120.500 0.006 0.000 2.117 390 R HA -0.107 4.226 4.340 -0.012 0.000 0.243 390 R C 1.828 178.132 176.300 0.006 0.000 1.143 390 R CA 1.508 57.612 56.100 0.007 0.000 0.968 390 R CB -0.101 30.203 30.300 0.005 0.000 0.863 390 R HN 0.254 nan 8.270 nan 0.000 0.444 391 K N 0.187 120.589 120.400 0.004 0.000 2.288 391 K HA -0.066 4.247 4.320 -0.012 0.000 0.201 391 K C 1.701 178.304 176.600 0.004 0.000 1.048 391 K CA 0.786 57.075 56.287 0.003 0.000 0.956 391 K CB 0.165 32.667 32.500 0.002 0.000 0.746 391 K HN 0.191 nan 8.250 nan 0.000 0.461 392 E N 0.562 120.764 120.200 0.004 0.000 2.122 392 E HA -0.042 4.301 4.350 -0.012 0.000 0.190 392 E C 2.050 178.654 176.600 0.007 0.000 0.977 392 E CA 0.413 56.816 56.400 0.004 0.000 0.820 392 E CB 0.074 29.775 29.700 0.002 0.000 0.770 392 E HN -0.069 nan 8.360 nan 0.000 0.462 393 V N 1.537 121.457 119.914 0.010 0.000 2.469 393 V HA -0.279 3.834 4.120 -0.012 0.000 0.251 393 V C 2.453 178.555 176.094 0.013 0.000 1.064 393 V CA 1.461 63.771 62.300 0.015 0.000 1.066 393 V CB -0.513 31.322 31.823 0.020 0.000 0.667 393 V HN 0.277 nan 8.190 nan 0.000 0.461 394 M N -0.610 118.996 119.600 0.010 0.000 2.080 394 M HA -0.189 4.285 4.480 -0.012 0.000 0.260 394 M C 2.413 178.717 176.300 0.007 0.000 1.068 394 M CA 1.720 57.024 55.300 0.008 0.000 1.109 394 M CB -0.623 31.981 32.600 0.006 0.000 1.342 394 M HN 0.171 nan 8.290 nan 0.000 0.405 395 R N 1.385 121.888 120.500 0.006 0.000 2.316 395 R HA -0.102 4.231 4.340 -0.012 0.000 0.232 395 R C 0.211 176.514 176.300 0.006 0.000 1.137 395 R CA 0.881 56.984 56.100 0.005 0.000 1.012 395 R CB -0.446 29.856 30.300 0.003 0.000 0.859 395 R HN 0.405 nan 8.270 nan 0.000 0.474 396 L N 1.065 122.293 121.223 0.008 0.000 2.959 396 L HA 0.360 4.693 4.340 -0.012 0.000 0.236 396 L C 0.105 176.982 176.870 0.012 0.000 1.296 396 L CA -0.489 54.358 54.840 0.011 0.000 1.047 396 L CB 1.001 43.069 42.059 0.014 0.000 1.395 396 L HN 0.007 nan 8.230 nan 0.000 0.492 397 A N 0.000 122.825 122.820 0.009 0.000 2.254 397 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 397 A CA 0.000 52.041 52.037 0.008 0.000 0.836 397 A CB 0.000 19.003 19.000 0.006 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486