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 2dbi_1_A DATA FIRST_RESID 4 DATA SEQUENCE TFTSDTLPAD HKAAIRQMKH ALRAQLGDVQ QIFNQLSDDI ATRVAEINAL DATA SEQUENCE KAQGDAVWPV LSYADIKAGH VTAEQREQIK RRGCAVIKGH FPREQALGWD DATA SEQUENCE QSMLDYLDRN RFDEVYXXXX XXXXXXXXXX XPEIYPIYWS QAQMQARQSE DATA SEQUENCE EMANAQSFLN RLWTFESDGK QWFNPDVSVI YPDRIRRRPP GTTSKGLGAH DATA SEQUENCE TDSGALERWL LPAYQRVFAN VFNGNLAQYD PWHAAHRTEV EEYTVXXXXK DATA SEQUENCE CSVFRTFQGW TALSDMLPGQ GLLHVVPIPE AMAYVLLRPL LDDVPEDELC DATA SEQUENCE GVAPGRVLPV SEQWHPLLIE ALTSIPKLEA GDSVWWHCDV IHSVAPVENQ DATA SEQUENCE QGWGNVMYIP AAPMCEKNLA YAHKVKAALE KGASPGDFPR EDYETNWEGR DATA SEQUENCE FTLADLNIHG KRALGM 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.755 174.700 0.091 0.000 1.109 4 T CA 0.000 62.103 62.100 0.004 0.000 1.349 4 T CB 0.000 68.780 68.868 -0.146 0.000 0.612 5 F N 1.323 121.286 119.950 0.021 0.000 2.925 5 F HA 0.503 5.030 4.527 0.001 0.000 0.359 5 F C 0.629 176.455 175.800 0.044 0.000 1.038 5 F CA 0.126 58.140 58.000 0.023 0.000 1.130 5 F CB -0.362 38.645 39.000 0.012 0.000 1.093 5 F HN 0.660 nan 8.300 nan 0.000 0.561 6 T N 0.186 114.484 114.554 -0.427 0.000 2.860 6 T HA 0.503 4.854 4.350 0.002 0.000 0.299 6 T C 0.039 174.738 174.700 -0.001 0.000 1.045 6 T CA -0.028 61.965 62.100 -0.178 0.000 1.071 6 T CB 1.557 70.244 68.868 -0.302 0.000 0.985 6 T HN 0.388 nan 8.240 nan 0.000 0.537 7 S N -0.029 115.732 115.700 0.102 0.000 2.626 7 S HA 0.248 4.719 4.470 0.002 0.000 0.275 7 S C 0.250 174.971 174.600 0.202 0.000 1.175 7 S CA -0.789 57.481 58.200 0.117 0.000 0.982 7 S CB 1.289 64.551 63.200 0.105 0.000 1.093 7 S HN 0.725 nan 8.310 nan 0.000 0.472 8 D N 2.424 122.909 120.400 0.141 0.000 2.218 8 D HA -0.004 4.637 4.640 0.002 0.000 0.204 8 D C 1.139 177.606 176.300 0.279 0.000 0.976 8 D CA 1.432 55.534 54.000 0.170 0.000 0.853 8 D CB 0.190 41.046 40.800 0.093 0.000 0.939 8 D HN 0.753 nan 8.370 nan 0.000 0.481 9 T N -2.098 112.574 114.554 0.197 0.000 2.907 9 T HA 0.400 4.751 4.350 0.002 0.000 0.290 9 T C -0.180 174.299 174.700 -0.368 0.000 1.066 9 T CA -1.039 61.115 62.100 0.090 0.000 1.012 9 T CB 2.030 70.914 68.868 0.027 0.000 1.184 9 T HN -0.144 nan 8.240 nan 0.000 0.522 10 L N 3.602 124.386 121.223 -0.732 0.000 2.660 10 L HA 0.263 4.604 4.340 0.002 0.000 0.272 10 L C -1.930 174.710 176.870 -0.382 0.000 1.194 10 L CA -1.111 53.186 54.840 -0.906 0.000 0.945 10 L CB -0.492 41.261 42.059 -0.509 0.000 1.212 10 L HN 0.499 nan 8.230 nan 0.000 0.490 11 P HA 0.070 nan 4.420 nan 0.000 0.271 11 P C 0.149 177.420 177.300 -0.047 0.000 1.216 11 P CA 0.025 63.072 63.100 -0.088 0.000 0.776 11 P CB 1.005 32.700 31.700 -0.008 0.000 0.881 12 A N 2.775 125.581 122.820 -0.024 0.000 1.883 12 A HA -0.153 4.168 4.320 0.002 0.000 0.217 12 A C 1.170 178.771 177.584 0.027 0.000 1.186 12 A CA 1.653 53.687 52.037 -0.005 0.000 0.624 12 A CB -0.700 18.297 19.000 -0.006 0.000 0.822 12 A HN 0.600 nan 8.150 nan 0.000 0.444 13 D N -1.275 119.140 120.400 0.025 0.000 2.458 13 D HA 0.136 4.777 4.640 0.002 0.000 0.258 13 D C 1.064 177.372 176.300 0.013 0.000 1.134 13 D CA -0.406 53.603 54.000 0.016 0.000 0.915 13 D CB 0.056 40.843 40.800 -0.021 0.000 1.028 13 D HN 0.569 nan 8.370 nan 0.000 0.508 14 H N 2.733 121.785 119.070 -0.029 0.000 2.421 14 H HA -0.045 4.512 4.556 0.002 0.000 0.298 14 H C 0.848 176.159 175.328 -0.028 0.000 1.087 14 H CA 0.819 56.854 56.048 -0.021 0.000 1.330 14 H CB 0.263 30.016 29.762 -0.014 0.000 1.388 14 H HN 0.260 nan 8.280 nan 0.000 0.526 15 K N 0.804 120.786 120.400 -0.697 0.000 2.057 15 K HA 0.007 4.328 4.320 0.002 0.000 0.207 15 K C 2.621 179.083 176.600 -0.230 0.000 1.049 15 K CA 1.168 57.161 56.287 -0.490 0.000 0.931 15 K CB -0.076 32.153 32.500 -0.453 0.000 0.714 15 K HN 0.333 nan 8.250 nan 0.000 0.440 16 A N 1.479 124.202 122.820 -0.161 0.000 1.930 16 A HA -0.094 4.227 4.320 0.002 0.000 0.217 16 A C 2.352 179.902 177.584 -0.057 0.000 1.175 16 A CA 1.757 53.738 52.037 -0.093 0.000 0.627 16 A CB -0.595 18.367 19.000 -0.063 0.000 0.815 16 A HN 0.331 nan 8.150 nan 0.000 0.443 17 A N -0.061 122.743 122.820 -0.028 0.000 1.930 17 A HA -0.056 4.265 4.320 0.002 0.000 0.217 17 A C 2.097 179.681 177.584 0.000 0.000 1.175 17 A CA 1.446 53.505 52.037 0.037 0.000 0.627 17 A CB -0.567 18.487 19.000 0.090 0.000 0.815 17 A HN 0.494 nan 8.150 nan 0.000 0.443 18 I N -0.849 119.682 120.570 -0.064 0.000 2.226 18 I HA -0.268 3.902 4.170 0.002 0.000 0.245 18 I C 2.762 178.777 176.117 -0.171 0.000 1.100 18 I CA 1.282 62.497 61.300 -0.142 0.000 1.374 18 I CB -0.319 37.570 38.000 -0.184 0.000 1.057 18 I HN 0.300 nan 8.210 nan 0.000 0.413 19 R N 0.113 120.531 120.500 -0.137 0.000 2.096 19 R HA -0.217 4.124 4.340 0.002 0.000 0.235 19 R C 2.291 178.534 176.300 -0.094 0.000 1.127 19 R CA 1.311 57.339 56.100 -0.121 0.000 0.968 19 R CB -0.339 29.898 30.300 -0.105 0.000 0.861 19 R HN 0.275 nan 8.270 nan 0.000 0.440 20 Q N 0.794 120.553 119.800 -0.068 0.000 2.172 20 Q HA -0.078 4.263 4.340 0.002 0.000 0.200 20 Q C 1.965 177.890 176.000 -0.125 0.000 0.964 20 Q CA 1.334 57.125 55.803 -0.020 0.000 0.855 20 Q CB -0.134 28.637 28.738 0.055 0.000 0.918 20 Q HN 0.176 nan 8.270 nan 0.000 0.444 21 M N -0.006 119.413 119.600 -0.303 0.000 2.117 21 M HA -0.176 4.305 4.480 0.002 0.000 0.262 21 M C 1.395 177.323 176.300 -0.619 0.000 1.065 21 M CA 1.780 56.550 55.300 -0.883 0.000 1.114 21 M CB -0.280 31.901 32.600 -0.697 0.000 1.361 21 M HN 0.155 nan 8.290 nan 0.000 0.408 22 K N -0.970 119.224 120.400 -0.343 0.000 2.026 22 K HA -0.224 4.097 4.320 0.002 0.000 0.208 22 K C 2.229 178.732 176.600 -0.162 0.000 1.048 22 K CA 1.593 57.737 56.287 -0.239 0.000 0.929 22 K CB -0.700 31.689 32.500 -0.185 0.000 0.713 22 K HN 0.543 nan 8.250 nan 0.000 0.439 23 H N 0.636 119.595 119.070 -0.185 0.000 2.353 23 H HA -0.082 4.475 4.556 0.001 0.000 0.300 23 H C 1.848 177.111 175.328 -0.108 0.000 1.090 23 H CA 1.673 57.650 56.048 -0.119 0.000 1.327 23 H CB 0.168 29.879 29.762 -0.085 0.000 1.383 23 H HN 0.206 nan 8.280 nan 0.000 0.508 24 A N 1.448 124.177 122.820 -0.151 0.000 1.858 24 A HA -0.092 4.229 4.320 0.002 0.000 0.216 24 A C 2.862 180.346 177.584 -0.167 0.000 1.190 24 A CA 1.327 53.285 52.037 -0.132 0.000 0.617 24 A CB -0.886 18.119 19.000 0.009 0.000 0.827 24 A HN 0.420 nan 8.150 nan 0.000 0.443 25 L N -1.339 119.733 121.223 -0.253 0.000 2.093 25 L HA -0.145 4.196 4.340 0.002 0.000 0.208 25 L C 2.848 179.666 176.870 -0.086 0.000 1.085 25 L CA 1.300 56.048 54.840 -0.152 0.000 0.755 25 L CB -0.511 41.409 42.059 -0.231 0.000 0.904 25 L HN 0.350 nan 8.230 nan 0.000 0.435 26 R N 0.049 120.472 120.500 -0.128 0.000 2.096 26 R HA -0.132 4.209 4.340 0.002 0.000 0.235 26 R C 2.449 178.686 176.300 -0.106 0.000 1.127 26 R CA 1.337 57.378 56.100 -0.098 0.000 0.968 26 R CB -0.407 29.825 30.300 -0.112 0.000 0.861 26 R HN 0.353 nan 8.270 nan 0.000 0.440 27 A N 0.601 123.316 122.820 -0.175 0.000 1.898 27 A HA -0.218 4.103 4.320 0.002 0.000 0.216 27 A C 2.061 179.602 177.584 -0.070 0.000 1.181 27 A CA 1.195 53.138 52.037 -0.157 0.000 0.620 27 A CB -0.420 18.429 19.000 -0.252 0.000 0.819 27 A HN 0.349 nan 8.150 nan 0.000 0.442 28 Q N -0.494 119.279 119.800 -0.045 0.000 2.084 28 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 28 Q C 1.960 177.975 176.000 0.025 0.000 0.978 28 Q CA 1.419 57.228 55.803 0.010 0.000 0.844 28 Q CB -0.188 28.578 28.738 0.047 0.000 0.898 28 Q HN 0.684 nan 8.270 nan 0.000 0.426 29 L N -1.114 120.124 121.223 0.025 0.000 2.156 29 L HA -0.035 4.306 4.340 0.002 0.000 0.208 29 L C 1.844 178.725 176.870 0.018 0.000 1.095 29 L CA 0.851 55.713 54.840 0.037 0.000 0.770 29 L CB -0.417 41.672 42.059 0.050 0.000 0.914 29 L HN 0.618 nan 8.230 nan 0.000 0.439 30 G N -0.316 108.483 108.800 -0.003 0.000 4.655 30 G HA2 -0.384 3.577 3.960 0.002 0.000 0.220 30 G HA3 -0.384 3.577 3.960 0.002 0.000 0.220 30 G C 0.466 175.364 174.900 -0.004 0.000 1.403 30 G CA 0.446 45.542 45.100 -0.006 0.000 0.931 30 G HN 0.367 nan 8.290 nan 0.000 0.654 31 D N 0.757 121.162 120.400 0.008 0.000 2.634 31 D HA 0.506 5.147 4.640 0.002 0.000 0.318 31 D C 1.500 177.813 176.300 0.022 0.000 1.226 31 D CA 0.312 54.318 54.000 0.010 0.000 0.899 31 D CB 0.644 41.453 40.800 0.014 0.000 1.025 31 D HN 0.346 nan 8.370 nan 0.000 0.501 32 V N 2.334 122.257 119.914 0.016 0.000 2.380 32 V HA -0.284 3.837 4.120 0.002 0.000 0.251 32 V C 2.223 178.351 176.094 0.056 0.000 1.063 32 V CA 2.427 64.747 62.300 0.033 0.000 1.055 32 V CB -0.042 31.783 31.823 0.004 0.000 0.657 32 V HN 0.399 nan 8.190 nan 0.000 0.455 33 Q N 0.074 119.888 119.800 0.024 0.000 2.084 33 Q HA -0.282 4.059 4.340 0.002 0.000 0.202 33 Q C 2.264 178.325 176.000 0.101 0.000 0.978 33 Q CA 2.669 58.498 55.803 0.044 0.000 0.844 33 Q CB -0.537 28.205 28.738 0.006 0.000 0.898 33 Q HN 0.810 nan 8.270 nan 0.000 0.426 34 Q N -0.754 119.086 119.800 0.066 0.000 2.084 34 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 34 Q C 1.790 177.832 176.000 0.069 0.000 0.978 34 Q CA 1.533 57.372 55.803 0.060 0.000 0.844 34 Q CB -0.099 28.662 28.738 0.037 0.000 0.898 34 Q HN 0.450 nan 8.270 nan 0.000 0.426 35 I N 0.417 121.032 120.570 0.074 0.000 2.179 35 I HA -0.244 3.927 4.170 0.002 0.000 0.242 35 I C 2.226 178.390 176.117 0.079 0.000 1.088 35 I CA 1.238 62.576 61.300 0.063 0.000 1.357 35 I CB -1.286 36.752 38.000 0.063 0.000 1.051 35 I HN 0.286 nan 8.210 nan 0.000 0.409 36 F N 2.534 122.463 119.950 -0.036 0.000 2.134 36 F HA -0.228 4.300 4.527 0.001 0.000 0.299 36 F C 2.348 178.133 175.800 -0.025 0.000 1.097 36 F CA 1.588 59.552 58.000 -0.060 0.000 1.264 36 F CB -0.293 38.648 39.000 -0.098 0.000 1.001 36 F HN 0.146 nan 8.300 nan 0.000 0.479 37 N N 0.195 118.978 118.700 0.138 0.000 2.120 37 N HA -0.205 4.536 4.740 0.002 0.000 0.188 37 N C 1.807 177.311 175.510 -0.009 0.000 1.024 37 N CA 1.307 54.397 53.050 0.067 0.000 0.852 37 N CB -0.664 37.877 38.487 0.089 0.000 1.003 37 N HN 0.352 nan 8.380 nan 0.000 0.424 38 Q N 0.916 120.711 119.800 -0.008 0.000 2.079 38 Q HA -0.010 4.330 4.340 0.002 0.000 0.200 38 Q C 1.949 177.918 176.000 -0.052 0.000 0.974 38 Q CA 0.906 56.698 55.803 -0.019 0.000 0.840 38 Q CB -0.536 28.199 28.738 -0.005 0.000 0.898 38 Q HN 0.311 nan 8.270 nan 0.000 0.430 39 L N -0.129 121.037 121.223 -0.096 0.000 2.083 39 L HA -0.086 4.255 4.340 0.002 0.000 0.209 39 L C 2.051 178.838 176.870 -0.137 0.000 1.083 39 L CA 2.044 56.809 54.840 -0.125 0.000 0.752 39 L CB -0.864 41.082 42.059 -0.188 0.000 0.899 39 L HN 0.139 nan 8.230 nan 0.000 0.433 40 S N -0.245 115.332 115.700 -0.204 0.000 2.368 40 S HA -0.173 4.298 4.470 0.002 0.000 0.225 40 S C 1.575 176.149 174.600 -0.044 0.000 1.030 40 S CA 1.332 59.464 58.200 -0.113 0.000 0.999 40 S CB -0.469 62.665 63.200 -0.109 0.000 0.844 40 S HN 0.560 nan 8.310 nan 0.000 0.459 41 D N 1.453 121.831 120.400 -0.036 0.000 2.117 41 D HA -0.089 4.552 4.640 0.002 0.000 0.197 41 D C 1.565 177.851 176.300 -0.022 0.000 0.987 41 D CA 1.008 54.997 54.000 -0.017 0.000 0.829 41 D CB -0.457 40.337 40.800 -0.009 0.000 0.961 41 D HN 0.312 nan 8.370 nan 0.000 0.460 42 D N 0.495 120.877 120.400 -0.030 0.000 2.117 42 D HA -0.079 4.562 4.640 0.002 0.000 0.197 42 D C 2.339 178.618 176.300 -0.034 0.000 0.987 42 D CA 0.389 54.373 54.000 -0.027 0.000 0.829 42 D CB -0.263 40.521 40.800 -0.026 0.000 0.961 42 D HN 0.278 nan 8.370 nan 0.000 0.460 43 I N 1.229 121.772 120.570 -0.046 0.000 2.286 43 I HA -0.226 3.945 4.170 0.002 0.000 0.248 43 I C 2.432 178.515 176.117 -0.055 0.000 1.115 43 I CA 0.797 62.060 61.300 -0.061 0.000 1.392 43 I CB -0.191 37.755 38.000 -0.090 0.000 1.065 43 I HN -0.084 nan 8.210 nan 0.000 0.418 44 A N 0.906 123.701 122.820 -0.041 0.000 1.972 44 A HA -0.236 4.085 4.320 0.002 0.000 0.219 44 A C 2.434 180.005 177.584 -0.022 0.000 1.169 44 A CA 2.324 54.344 52.037 -0.028 0.000 0.635 44 A CB -1.116 17.877 19.000 -0.012 0.000 0.810 44 A HN 0.549 nan 8.150 nan 0.000 0.446 45 T N -2.441 112.100 114.554 -0.021 0.000 2.788 45 T HA -0.145 4.206 4.350 0.002 0.000 0.268 45 T C 1.947 176.636 174.700 -0.018 0.000 1.044 45 T CA 1.167 63.258 62.100 -0.016 0.000 1.139 45 T CB -0.298 68.562 68.868 -0.014 0.000 0.867 45 T HN 0.380 nan 8.240 nan 0.000 0.454 46 R N 0.919 121.403 120.500 -0.026 0.000 2.075 46 R HA 0.134 4.475 4.340 0.002 0.000 0.232 46 R C 2.663 178.946 176.300 -0.029 0.000 1.126 46 R CA 0.892 56.975 56.100 -0.029 0.000 0.963 46 R CB -1.494 28.782 30.300 -0.040 0.000 0.858 46 R HN 0.418 nan 8.270 nan 0.000 0.435 47 V N 1.643 121.536 119.914 -0.035 0.000 2.392 47 V HA -0.236 3.885 4.120 0.002 0.000 0.249 47 V C 2.558 178.643 176.094 -0.014 0.000 1.059 47 V CA 1.881 64.163 62.300 -0.030 0.000 1.051 47 V CB -0.910 30.892 31.823 -0.035 0.000 0.658 47 V HN 0.309 nan 8.190 nan 0.000 0.455 48 A N -0.373 122.440 122.820 -0.011 0.000 1.877 48 A HA -0.247 4.074 4.320 0.002 0.000 0.216 48 A C 2.187 179.771 177.584 -0.001 0.000 1.186 48 A CA 1.884 53.919 52.037 -0.004 0.000 0.620 48 A CB -0.484 18.514 19.000 -0.004 0.000 0.822 48 A HN 0.607 nan 8.150 nan 0.000 0.443 49 E N -0.339 119.858 120.200 -0.004 0.000 2.085 49 E HA -0.182 4.168 4.350 0.002 0.000 0.194 49 E C 1.883 178.485 176.600 0.004 0.000 0.994 49 E CA 1.363 57.763 56.400 -0.001 0.000 0.801 49 E CB -0.320 29.377 29.700 -0.004 0.000 0.743 49 E HN 0.706 nan 8.360 nan 0.000 0.453 50 I N 1.549 122.119 120.570 0.000 0.000 2.179 50 I HA -0.284 3.887 4.170 0.002 0.000 0.242 50 I C 1.986 178.113 176.117 0.017 0.000 1.088 50 I CA 0.849 62.153 61.300 0.007 0.000 1.357 50 I CB -0.280 37.718 38.000 -0.003 0.000 1.051 50 I HN 0.097 nan 8.210 nan 0.000 0.409 51 N N 0.987 119.694 118.700 0.013 0.000 2.244 51 N HA -0.098 4.643 4.740 0.002 0.000 0.183 51 N C 1.852 177.373 175.510 0.018 0.000 1.016 51 N CA 1.459 54.520 53.050 0.018 0.000 0.866 51 N CB -0.301 38.195 38.487 0.014 0.000 0.980 51 N HN 0.362 nan 8.380 nan 0.000 0.430 52 A N 1.077 123.906 122.820 0.015 0.000 1.930 52 A HA -0.006 4.315 4.320 0.002 0.000 0.217 52 A C 2.365 179.960 177.584 0.019 0.000 1.175 52 A CA 0.740 52.786 52.037 0.015 0.000 0.627 52 A CB -0.584 18.422 19.000 0.011 0.000 0.815 52 A HN 0.177 nan 8.150 nan 0.000 0.443 53 L N -0.736 120.501 121.223 0.022 0.000 2.027 53 L HA -0.184 4.157 4.340 0.002 0.000 0.206 53 L C 2.578 179.468 176.870 0.033 0.000 1.074 53 L CA 1.653 56.510 54.840 0.029 0.000 0.745 53 L CB -0.420 41.660 42.059 0.034 0.000 0.898 53 L HN 0.337 nan 8.230 nan 0.000 0.433 54 K N 0.055 120.476 120.400 0.035 0.000 2.097 54 K HA -0.140 4.181 4.320 0.002 0.000 0.206 54 K C 2.207 178.825 176.600 0.031 0.000 1.049 54 K CA 1.322 57.632 56.287 0.038 0.000 0.933 54 K CB -0.266 32.259 32.500 0.041 0.000 0.717 54 K HN 0.277 nan 8.250 nan 0.000 0.442 55 A N 1.268 124.103 122.820 0.026 0.000 1.972 55 A HA -0.202 4.119 4.320 0.002 0.000 0.219 55 A C 1.800 179.396 177.584 0.020 0.000 1.169 55 A CA 1.324 53.374 52.037 0.022 0.000 0.635 55 A CB -0.283 18.728 19.000 0.018 0.000 0.810 55 A HN 0.321 nan 8.150 nan 0.000 0.446 56 Q N -1.810 118.002 119.800 0.021 0.000 2.403 56 Q HA 0.254 4.595 4.340 0.002 0.000 0.203 56 Q C 1.215 177.228 176.000 0.021 0.000 0.932 56 Q CA 0.339 56.154 55.803 0.019 0.000 0.945 56 Q CB 0.124 28.873 28.738 0.019 0.000 1.045 56 Q HN 0.851 nan 8.270 nan 0.000 0.511 57 G N 1.241 110.056 108.800 0.025 0.000 2.189 57 G HA2 -0.253 3.708 3.960 0.002 0.000 0.267 57 G HA3 -0.253 3.708 3.960 0.002 0.000 0.267 57 G C -0.141 174.777 174.900 0.030 0.000 0.975 57 G CA 0.370 45.486 45.100 0.026 0.000 0.644 57 G HN 0.322 nan 8.290 nan 0.000 0.537 58 D N 0.832 121.251 120.400 0.032 0.000 2.378 58 D HA 0.512 5.153 4.640 0.002 0.000 0.238 58 D C 0.972 177.302 176.300 0.051 0.000 1.180 58 D CA 0.803 54.825 54.000 0.037 0.000 0.895 58 D CB 0.672 41.492 40.800 0.033 0.000 1.192 58 D HN 0.740 nan 8.370 nan 0.000 0.438 59 A N 0.940 123.795 122.820 0.059 0.000 2.388 59 A HA 0.313 4.634 4.320 0.002 0.000 0.257 59 A C 1.063 178.712 177.584 0.109 0.000 1.095 59 A CA -0.516 51.574 52.037 0.088 0.000 0.791 59 A CB 0.588 19.641 19.000 0.089 0.000 1.029 59 A HN 0.377 nan 8.150 nan 0.000 0.489 60 V N 0.851 120.861 119.914 0.159 0.000 2.521 60 V HA -0.005 4.116 4.120 0.002 0.000 0.239 60 V C 0.501 176.702 176.094 0.179 0.000 1.053 60 V CA 0.281 62.665 62.300 0.141 0.000 1.073 60 V CB -0.841 31.064 31.823 0.136 0.000 0.746 60 V HN 0.847 nan 8.190 nan 0.000 0.476 61 W N 1.545 122.863 121.300 0.030 0.000 2.264 61 W HA 0.286 4.947 4.660 0.002 0.000 0.331 61 W C -2.279 174.275 176.519 0.058 0.000 1.364 61 W CA -1.823 55.552 57.345 0.051 0.000 1.253 61 W CB -0.859 28.626 29.460 0.040 0.000 1.215 61 W HN 0.079 nan 8.180 nan 0.000 0.561 62 P HA 0.064 nan 4.420 nan 0.000 0.271 62 P C -0.803 176.624 177.300 0.212 0.000 1.216 62 P CA -0.033 63.182 63.100 0.191 0.000 0.771 62 P CB 0.608 32.403 31.700 0.157 0.000 0.864 63 V N 5.224 125.221 119.914 0.140 0.000 2.409 63 V HA 0.357 4.478 4.120 0.002 0.000 0.291 63 V C -0.110 176.018 176.094 0.056 0.000 1.020 63 V CA -0.407 61.957 62.300 0.106 0.000 0.848 63 V CB 1.216 33.087 31.823 0.079 0.000 0.990 63 V HN 0.323 nan 8.190 nan 0.000 0.430 64 L N 3.948 125.191 121.223 0.034 0.000 2.354 64 L HA 0.665 5.006 4.340 0.002 0.000 0.269 64 L C 0.399 177.240 176.870 -0.047 0.000 1.005 64 L CA -0.083 54.735 54.840 -0.037 0.000 0.819 64 L CB 2.444 44.437 42.059 -0.110 0.000 1.311 64 L HN 0.758 nan 8.230 nan 0.000 0.423 65 S N 0.383 116.038 115.700 -0.074 0.000 2.562 65 S HA 0.203 4.674 4.470 0.002 0.000 0.275 65 S C 0.794 175.328 174.600 -0.110 0.000 1.281 65 S CA -0.353 57.814 58.200 -0.055 0.000 1.045 65 S CB 0.534 63.701 63.200 -0.055 0.000 0.962 65 S HN 0.586 nan 8.310 nan 0.000 0.503 66 Y N 3.259 123.470 120.300 -0.149 0.000 2.274 66 Y HA -0.011 4.540 4.550 0.001 0.000 0.290 66 Y C 2.298 178.089 175.900 -0.182 0.000 1.145 66 Y CA 1.383 59.360 58.100 -0.204 0.000 1.203 66 Y CB -0.991 37.374 38.460 -0.158 0.000 0.984 66 Y HN 0.891 nan 8.280 nan 0.000 0.533 67 A N 0.294 122.950 122.820 -0.274 0.000 1.917 67 A HA -0.247 4.074 4.320 0.002 0.000 0.219 67 A C 1.987 179.345 177.584 -0.376 0.000 1.182 67 A CA 2.243 54.098 52.037 -0.303 0.000 0.633 67 A CB -0.870 18.052 19.000 -0.129 0.000 0.819 67 A HN 0.524 nan 8.150 nan 0.000 0.448 68 D N -0.290 119.926 120.400 -0.307 0.000 2.144 68 D HA -0.062 4.579 4.640 0.002 0.000 0.200 68 D C 1.891 177.949 176.300 -0.403 0.000 0.978 68 D CA 0.942 54.777 54.000 -0.275 0.000 0.833 68 D CB -0.297 40.393 40.800 -0.184 0.000 0.961 68 D HN 0.535 nan 8.370 nan 0.000 0.470 69 I N 0.844 121.085 120.570 -0.549 0.000 2.226 69 I HA -0.246 3.925 4.170 0.002 0.000 0.245 69 I C 2.470 178.251 176.117 -0.559 0.000 1.100 69 I CA 0.980 61.905 61.300 -0.625 0.000 1.374 69 I CB -0.150 37.450 38.000 -0.667 0.000 1.057 69 I HN -0.039 nan 8.210 nan 0.000 0.413 70 K N 1.477 121.397 120.400 -0.800 0.000 2.026 70 K HA -0.182 4.139 4.320 0.002 0.000 0.208 70 K C 2.039 178.405 176.600 -0.391 0.000 1.048 70 K CA 1.701 57.620 56.287 -0.614 0.000 0.929 70 K CB -0.112 31.945 32.500 -0.739 0.000 0.713 70 K HN 0.291 nan 8.250 nan 0.000 0.439 71 A N 0.117 122.667 122.820 -0.451 0.000 2.167 71 A HA 0.151 4.472 4.320 0.002 0.000 0.214 71 A C 1.263 178.528 177.584 -0.532 0.000 1.151 71 A CA 0.957 52.671 52.037 -0.537 0.000 0.735 71 A CB -0.449 18.086 19.000 -0.775 0.000 0.802 71 A HN 0.611 nan 8.150 nan 0.000 0.467 72 G N -1.181 107.418 108.800 -0.334 0.000 2.198 72 G HA2 -0.278 3.683 3.960 0.002 0.000 0.257 72 G HA3 -0.278 3.683 3.960 0.002 0.000 0.257 72 G C 0.142 175.061 174.900 0.030 0.000 1.042 72 G CA 0.612 45.632 45.100 -0.133 0.000 0.791 72 G HN 0.824 nan 8.290 nan 0.000 0.502 73 H N -1.197 117.801 119.070 -0.120 0.000 2.487 73 H HA 0.348 4.905 4.556 0.001 0.000 0.290 73 H C 0.816 176.087 175.328 -0.095 0.000 1.081 73 H CA -0.590 55.402 56.048 -0.092 0.000 1.116 73 H CB 0.862 30.569 29.762 -0.093 0.000 1.560 73 H HN 0.272 nan 8.280 nan 0.000 0.548 74 V N 3.071 122.982 119.914 -0.005 0.000 2.521 74 V HA -0.042 4.079 4.120 0.002 0.000 0.286 74 V C 1.143 177.261 176.094 0.039 0.000 1.034 74 V CA -0.101 62.178 62.300 -0.034 0.000 1.045 74 V CB 0.837 32.600 31.823 -0.100 0.000 0.974 74 V HN 0.465 nan 8.190 nan 0.000 0.480 75 T N 2.781 117.347 114.554 0.021 0.000 2.868 75 T HA 0.418 4.769 4.350 0.002 0.000 0.292 75 T C 1.364 176.081 174.700 0.028 0.000 1.028 75 T CA -0.023 62.087 62.100 0.016 0.000 1.059 75 T CB 1.421 70.288 68.868 -0.003 0.000 0.991 75 T HN 0.783 nan 8.240 nan 0.000 0.531 76 A N 0.463 123.290 122.820 0.011 0.000 1.940 76 A HA -0.089 4.232 4.320 0.002 0.000 0.219 76 A C 2.299 179.877 177.584 -0.009 0.000 1.176 76 A CA 1.887 53.924 52.037 -0.001 0.000 0.631 76 A CB -1.103 17.889 19.000 -0.013 0.000 0.814 76 A HN 1.044 nan 8.150 nan 0.000 0.446 77 E N -0.427 119.769 120.200 -0.007 0.000 2.077 77 E HA -0.245 4.106 4.350 0.002 0.000 0.193 77 E C 2.173 178.773 176.600 0.001 0.000 0.989 77 E CA 1.327 57.722 56.400 -0.009 0.000 0.800 77 E CB -0.141 29.555 29.700 -0.007 0.000 0.746 77 E HN 0.775 nan 8.360 nan 0.000 0.452 78 Q N -0.111 119.700 119.800 0.017 0.000 2.079 78 Q HA -0.140 4.201 4.340 0.002 0.000 0.200 78 Q C 2.324 178.357 176.000 0.056 0.000 0.974 78 Q CA 1.221 57.047 55.803 0.039 0.000 0.840 78 Q CB -0.041 28.723 28.738 0.042 0.000 0.898 78 Q HN 0.175 nan 8.270 nan 0.000 0.430 79 R N 0.548 121.082 120.500 0.056 0.000 2.081 79 R HA -0.155 4.186 4.340 0.002 0.000 0.235 79 R C 2.383 178.619 176.300 -0.107 0.000 1.131 79 R CA 1.341 57.442 56.100 0.001 0.000 0.960 79 R CB -0.190 30.091 30.300 -0.032 0.000 0.856 79 R HN 0.286 nan 8.270 nan 0.000 0.436 80 E N 1.307 121.455 120.200 -0.087 0.000 2.077 80 E HA -0.294 4.057 4.350 0.002 0.000 0.193 80 E C 1.819 178.368 176.600 -0.085 0.000 0.989 80 E CA 1.600 57.934 56.400 -0.110 0.000 0.800 80 E CB -0.062 29.596 29.700 -0.070 0.000 0.746 80 E HN 0.406 nan 8.360 nan 0.000 0.452 81 Q N 0.177 119.957 119.800 -0.034 0.000 2.096 81 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 81 Q C 2.550 178.558 176.000 0.013 0.000 0.982 81 Q CA 1.809 57.611 55.803 -0.002 0.000 0.850 81 Q CB -0.113 28.639 28.738 0.024 0.000 0.901 81 Q HN 0.409 nan 8.270 nan 0.000 0.422 82 I N 0.527 121.106 120.570 0.015 0.000 2.226 82 I HA -0.297 3.874 4.170 0.002 0.000 0.245 82 I C 2.218 178.357 176.117 0.037 0.000 1.100 82 I CA 1.276 62.616 61.300 0.067 0.000 1.374 82 I CB -0.238 37.809 38.000 0.079 0.000 1.057 82 I HN 0.159 nan 8.210 nan 0.000 0.413 83 K N 0.284 120.549 120.400 -0.225 0.000 2.148 83 K HA -0.166 4.155 4.320 0.002 0.000 0.204 83 K C 2.272 178.934 176.600 0.102 0.000 1.050 83 K CA 0.936 56.967 56.287 -0.427 0.000 0.942 83 K CB -0.158 31.844 32.500 -0.830 0.000 0.724 83 K HN 0.252 nan 8.250 nan 0.000 0.446 84 R N 0.715 121.231 120.500 0.028 0.000 2.073 84 R HA -0.020 4.321 4.340 0.002 0.000 0.229 84 R C 1.793 178.131 176.300 0.063 0.000 1.120 84 R CA 0.976 57.105 56.100 0.049 0.000 0.967 84 R CB 0.265 30.568 30.300 0.005 0.000 0.862 84 R HN -0.014 nan 8.270 nan 0.000 0.436 85 R N -0.856 119.684 120.500 0.066 0.000 2.254 85 R HA 0.152 4.493 4.340 0.002 0.000 0.195 85 R C 1.156 177.477 176.300 0.035 0.000 0.957 85 R CA 0.789 56.897 56.100 0.014 0.000 1.024 85 R CB -0.064 30.222 30.300 -0.024 0.000 0.952 85 R HN 0.483 nan 8.270 nan 0.000 0.484 86 G N 1.485 110.419 108.800 0.224 0.000 2.168 86 G HA2 -0.336 3.625 3.960 0.002 0.000 0.257 86 G HA3 -0.336 3.625 3.960 0.002 0.000 0.257 86 G C 0.392 175.492 174.900 0.334 0.000 0.997 86 G CA 0.691 45.973 45.100 0.303 0.000 0.708 86 G HN 0.551 nan 8.290 nan 0.000 0.520 87 C N -2.981 116.475 119.300 0.259 0.000 3.320 87 C HA 1.108 5.569 4.460 0.002 0.000 0.335 87 C C 0.052 175.236 174.990 0.323 0.000 1.430 87 C CA -0.484 58.679 59.018 0.243 0.000 1.271 87 C CB 1.576 29.053 27.740 -0.438 0.000 1.609 87 C HN 2.269 nan 8.230 nan 0.000 0.457 88 A N -0.020 123.117 122.820 0.527 0.000 2.594 88 A HA 0.725 5.046 4.320 0.002 0.000 0.296 88 A C -1.736 176.200 177.584 0.586 0.000 1.056 88 A CA -0.349 51.990 52.037 0.504 0.000 0.693 88 A CB 0.839 20.037 19.000 0.330 0.000 1.278 88 A HN 1.839 nan 8.150 nan 0.000 0.408 89 V N 2.339 122.495 119.914 0.403 0.000 2.417 89 V HA 0.451 4.572 4.120 0.002 0.000 0.291 89 V C -0.340 175.860 176.094 0.178 0.000 1.024 89 V CA -0.210 62.232 62.300 0.236 0.000 0.861 89 V CB 1.416 33.298 31.823 0.098 0.000 0.985 89 V HN 0.670 nan 8.190 nan 0.000 0.436 90 I N 5.842 126.523 120.570 0.185 0.000 2.306 90 I HA 0.334 4.505 4.170 0.002 0.000 0.288 90 I C 0.115 176.292 176.117 0.100 0.000 1.036 90 I CA -0.698 60.659 61.300 0.094 0.000 1.221 90 I CB 0.969 38.984 38.000 0.025 0.000 1.385 90 I HN 0.428 nan 8.210 nan 0.000 0.472 91 K N 4.728 125.169 120.400 0.069 0.000 2.339 91 K HA 0.227 4.548 4.320 0.002 0.000 0.286 91 K C 0.917 177.571 176.600 0.091 0.000 1.050 91 K CA -0.003 56.326 56.287 0.070 0.000 0.956 91 K CB 0.888 33.414 32.500 0.044 0.000 0.990 91 K HN 0.904 nan 8.250 nan 0.000 0.475 92 G N 2.134 110.991 108.800 0.095 0.000 2.273 92 G HA2 -0.342 3.619 3.960 0.002 0.000 0.280 92 G HA3 -0.342 3.619 3.960 0.002 0.000 0.280 92 G C 0.892 175.836 174.900 0.074 0.000 1.047 92 G CA 0.990 46.143 45.100 0.088 0.000 0.869 92 G HN 0.963 nan 8.290 nan 0.000 0.502 93 H N -1.383 117.628 119.070 -0.099 0.000 2.353 93 H HA 0.080 4.637 4.556 0.001 0.000 0.298 93 H C 0.469 175.231 175.328 -0.942 0.000 1.103 93 H CA 1.331 57.080 56.048 -0.499 0.000 1.293 93 H CB 0.072 29.651 29.762 -0.305 0.000 1.372 93 H HN 0.426 nan 8.280 nan 0.000 0.501 94 F N 0.113 120.011 119.950 -0.086 0.000 2.565 94 F HA 0.354 4.882 4.527 0.001 0.000 0.313 94 F C -2.126 173.585 175.800 -0.148 0.000 1.091 94 F CA -2.997 54.884 58.000 -0.198 0.000 0.915 94 F CB 1.560 40.410 39.000 -0.250 0.000 1.208 94 F HN -0.050 nan 8.300 nan 0.000 0.453 95 P HA 0.057 nan 4.420 nan 0.000 0.267 95 P C 0.556 177.818 177.300 -0.064 0.000 1.200 95 P CA -0.091 62.990 63.100 -0.033 0.000 0.772 95 P CB 1.087 32.750 31.700 -0.062 0.000 0.855 96 R N 2.139 122.613 120.500 -0.043 0.000 2.096 96 R HA -0.201 4.140 4.340 0.002 0.000 0.240 96 R C 1.848 178.083 176.300 -0.110 0.000 1.139 96 R CA 1.713 57.780 56.100 -0.054 0.000 0.952 96 R CB -0.271 30.009 30.300 -0.033 0.000 0.854 96 R HN 0.412 nan 8.270 nan 0.000 0.436 97 E N 0.310 120.439 120.200 -0.119 0.000 2.204 97 E HA -0.242 4.109 4.350 0.002 0.000 0.195 97 E C 1.784 178.239 176.600 -0.242 0.000 0.990 97 E CA 1.064 57.374 56.400 -0.149 0.000 0.821 97 E CB -0.099 29.530 29.700 -0.118 0.000 0.750 97 E HN 0.562 nan 8.360 nan 0.000 0.477 98 Q N 0.145 119.750 119.800 -0.325 0.000 2.083 98 Q HA -0.059 4.282 4.340 0.002 0.000 0.198 98 Q C 2.036 177.540 176.000 -0.827 0.000 0.969 98 Q CA 1.297 56.728 55.803 -0.619 0.000 0.838 98 Q CB -0.008 28.317 28.738 -0.689 0.000 0.900 98 Q HN 0.208 nan 8.270 nan 0.000 0.436 99 A N 0.705 123.221 122.820 -0.507 0.000 1.898 99 A HA -0.119 4.202 4.320 0.002 0.000 0.216 99 A C 2.022 179.523 177.584 -0.139 0.000 1.181 99 A CA 1.018 52.902 52.037 -0.256 0.000 0.620 99 A CB -0.632 18.328 19.000 -0.066 0.000 0.819 99 A HN 0.438 nan 8.150 nan 0.000 0.442 100 L N -0.742 120.382 121.223 -0.165 0.000 2.093 100 L HA -0.098 4.242 4.340 0.002 0.000 0.208 100 L C 2.802 179.588 176.870 -0.140 0.000 1.085 100 L CA 1.000 55.753 54.840 -0.145 0.000 0.755 100 L CB -0.786 41.188 42.059 -0.143 0.000 0.904 100 L HN 0.492 nan 8.230 nan 0.000 0.435 101 G N -0.789 107.900 108.800 -0.184 0.000 2.422 101 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 101 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 101 G C 1.189 176.064 174.900 -0.041 0.000 1.146 101 G CA 0.151 45.160 45.100 -0.152 0.000 0.769 101 G HN 0.265 nan 8.290 nan 0.000 0.547 102 W N 0.959 122.161 121.300 -0.163 0.000 2.358 102 W HA 0.030 4.691 4.660 0.002 0.000 0.303 102 W C 2.127 178.533 176.519 -0.189 0.000 1.208 102 W CA 0.933 58.165 57.345 -0.188 0.000 1.274 102 W CB -0.908 28.408 29.460 -0.239 0.000 1.138 102 W HN 0.300 nan 8.180 nan 0.000 0.515 103 D N -0.254 120.169 120.400 0.038 0.000 2.097 103 D HA -0.230 4.411 4.640 0.002 0.000 0.195 103 D C 2.017 178.252 176.300 -0.109 0.000 0.989 103 D CA 1.769 55.720 54.000 -0.081 0.000 0.827 103 D CB -0.147 40.566 40.800 -0.144 0.000 0.966 103 D HN -0.030 nan 8.370 nan 0.000 0.456 104 Q N -0.018 119.724 119.800 -0.097 0.000 2.119 104 Q HA -0.058 4.283 4.340 0.002 0.000 0.201 104 Q C 2.048 178.014 176.000 -0.057 0.000 0.972 104 Q CA 1.611 57.358 55.803 -0.094 0.000 0.847 104 Q CB -0.708 27.975 28.738 -0.091 0.000 0.903 104 Q HN 0.175 nan 8.270 nan 0.000 0.433 105 S N -0.954 114.733 115.700 -0.023 0.000 2.368 105 S HA -0.135 4.336 4.470 0.002 0.000 0.225 105 S C 1.827 176.419 174.600 -0.013 0.000 1.030 105 S CA 1.504 59.703 58.200 -0.001 0.000 0.999 105 S CB -0.162 63.065 63.200 0.045 0.000 0.844 105 S HN 0.523 nan 8.310 nan 0.000 0.459 106 M N 0.425 119.991 119.600 -0.056 0.000 2.229 106 M HA 0.010 4.491 4.480 0.002 0.000 0.264 106 M C 2.030 178.284 176.300 -0.077 0.000 1.063 106 M CA 1.063 56.324 55.300 -0.065 0.000 1.114 106 M CB -0.398 32.099 32.600 -0.172 0.000 1.387 106 M HN 0.329 nan 8.290 nan 0.000 0.420 107 L N -0.104 121.044 121.223 -0.124 0.000 2.056 107 L HA -0.216 4.125 4.340 0.002 0.000 0.207 107 L C 1.862 178.685 176.870 -0.078 0.000 1.078 107 L CA 0.943 55.700 54.840 -0.139 0.000 0.749 107 L CB -0.690 41.298 42.059 -0.118 0.000 0.901 107 L HN 0.256 nan 8.230 nan 0.000 0.433 108 D N -0.993 119.387 120.400 -0.034 0.000 2.178 108 D HA -0.219 4.422 4.640 0.002 0.000 0.202 108 D C 1.852 178.162 176.300 0.016 0.000 0.974 108 D CA 1.033 55.024 54.000 -0.014 0.000 0.841 108 D CB -0.126 40.674 40.800 -0.000 0.000 0.953 108 D HN 0.300 nan 8.370 nan 0.000 0.478 109 Y N 1.445 121.685 120.300 -0.100 0.000 2.200 109 Y HA -0.097 4.454 4.550 0.001 0.000 0.290 109 Y C 2.043 177.837 175.900 -0.177 0.000 1.137 109 Y CA 1.143 59.193 58.100 -0.083 0.000 1.163 109 Y CB -0.461 37.986 38.460 -0.020 0.000 0.988 109 Y HN -0.099 nan 8.280 nan 0.000 0.518 110 L N -0.247 120.841 121.223 -0.225 0.000 2.056 110 L HA -0.204 4.137 4.340 0.002 0.000 0.207 110 L C 2.175 178.860 176.870 -0.309 0.000 1.078 110 L CA 1.504 56.121 54.840 -0.373 0.000 0.749 110 L CB -0.613 41.265 42.059 -0.301 0.000 0.901 110 L HN 0.156 nan 8.230 nan 0.000 0.433 111 D N -0.121 120.170 120.400 -0.181 0.000 2.097 111 D HA -0.192 4.449 4.640 0.002 0.000 0.195 111 D C 2.203 178.388 176.300 -0.191 0.000 0.989 111 D CA 1.015 54.935 54.000 -0.133 0.000 0.827 111 D CB -0.165 40.590 40.800 -0.076 0.000 0.966 111 D HN 0.171 nan 8.370 nan 0.000 0.456 112 R N 0.698 121.077 120.500 -0.202 0.000 2.117 112 R HA -0.097 4.244 4.340 0.002 0.000 0.243 112 R C 0.904 177.008 176.300 -0.327 0.000 1.143 112 R CA 1.201 57.182 56.100 -0.198 0.000 0.968 112 R CB 0.029 30.254 30.300 -0.125 0.000 0.863 112 R HN 0.100 nan 8.270 nan 0.000 0.444 113 N N 0.972 119.305 118.700 -0.612 0.000 2.276 113 N HA 0.031 4.772 4.740 0.002 0.000 0.212 113 N C -0.589 174.517 175.510 -0.674 0.000 1.127 113 N CA 0.061 52.557 53.050 -0.923 0.000 0.834 113 N CB 0.410 37.623 38.487 -2.123 0.000 1.014 113 N HN 0.184 nan 8.380 nan 0.000 0.491 114 R N -0.008 120.272 120.500 -0.367 0.000 3.322 114 R HA -0.225 4.116 4.340 0.002 0.000 0.253 114 R C 0.670 176.919 176.300 -0.086 0.000 0.987 114 R CA 0.062 56.059 56.100 -0.172 0.000 0.666 114 R CB -2.533 27.698 30.300 -0.114 0.000 1.072 114 R HN 0.206 nan 8.270 nan 0.000 0.447 115 F N 1.748 121.550 119.950 -0.247 0.000 2.120 115 F HA -0.242 4.286 4.527 0.001 0.000 0.300 115 F C 1.938 177.764 175.800 0.044 0.000 1.095 115 F CA 2.219 60.192 58.000 -0.045 0.000 1.249 115 F CB 0.028 39.013 39.000 -0.024 0.000 0.995 115 F HN 0.142 nan 8.300 nan 0.000 0.480 116 D N 0.205 120.571 120.400 -0.056 0.000 2.182 116 D HA -0.176 4.465 4.640 0.002 0.000 0.201 116 D C 2.033 178.277 176.300 -0.094 0.000 0.986 116 D CA 1.606 55.542 54.000 -0.106 0.000 0.847 116 D CB -0.275 40.526 40.800 0.003 0.000 0.942 116 D HN 0.572 nan 8.370 nan 0.000 0.467 117 E N 0.164 120.328 120.200 -0.059 0.000 2.122 117 E HA -0.064 4.287 4.350 0.002 0.000 0.190 117 E C 2.321 178.916 176.600 -0.009 0.000 0.977 117 E CA 0.557 56.941 56.400 -0.027 0.000 0.820 117 E CB 0.284 29.977 29.700 -0.012 0.000 0.770 117 E HN 0.245 nan 8.360 nan 0.000 0.462 118 V N -1.205 118.716 119.914 0.012 0.000 3.174 118 V HA 0.019 4.140 4.120 0.002 0.000 0.254 118 V C 1.200 177.362 176.094 0.113 0.000 1.120 118 V CA -0.019 62.350 62.300 0.115 0.000 1.114 118 V CB -0.751 31.241 31.823 0.282 0.000 0.756 118 V HN 0.062 nan 8.190 nan 0.000 0.467 136 E N 2.119 122.265 120.200 -0.090 0.000 2.606 136 E HA 0.088 4.438 4.350 0.002 0.000 0.248 136 E C -0.084 176.385 176.600 -0.219 0.000 1.005 136 E CA 0.215 56.504 56.400 -0.185 0.000 0.946 136 E CB 0.252 29.772 29.700 -0.300 0.000 0.928 136 E HN 0.199 nan 8.360 nan 0.000 0.494 137 I N 6.312 126.781 120.570 -0.167 0.000 2.304 137 I HA 0.102 4.273 4.170 0.002 0.000 0.291 137 I C -0.349 175.648 176.117 -0.201 0.000 1.018 137 I CA -0.572 60.661 61.300 -0.112 0.000 1.260 137 I CB 0.081 38.059 38.000 -0.036 0.000 1.390 137 I HN 0.555 nan 8.210 nan 0.000 0.475 138 Y N 8.081 128.272 120.300 -0.181 0.000 2.402 138 Y HA 0.182 4.733 4.550 0.001 0.000 0.333 138 Y C -1.374 174.311 175.900 -0.358 0.000 1.076 138 Y CA -1.657 56.266 58.100 -0.294 0.000 1.299 138 Y CB 0.620 38.857 38.460 -0.372 0.000 1.197 138 Y HN 0.385 nan 8.280 nan 0.000 0.517 139 P HA 0.105 nan 4.420 nan 0.000 0.226 139 P C -0.753 176.375 177.300 -0.287 0.000 1.758 139 P CA 0.407 63.447 63.100 -0.100 0.000 0.896 139 P CB -0.669 31.239 31.700 0.346 0.000 1.784 140 I N -3.348 116.852 120.570 -0.617 0.000 2.569 140 I HA 0.464 4.635 4.170 0.002 0.000 0.296 140 I C -0.241 175.319 176.117 -0.928 0.000 1.028 140 I CA -1.341 59.636 61.300 -0.538 0.000 1.082 140 I CB 1.876 39.702 38.000 -0.289 0.000 1.264 140 I HN -0.221 nan 8.210 nan 0.000 0.429 141 Y N 2.096 122.084 120.300 -0.520 0.000 2.435 141 Y HA 0.272 4.823 4.550 0.002 0.000 0.270 141 Y C 0.394 175.720 175.900 -0.957 0.000 1.093 141 Y CA -0.305 57.242 58.100 -0.922 0.000 1.226 141 Y CB 0.466 38.047 38.460 -1.465 0.000 1.289 141 Y HN 0.598 nan 8.280 nan 0.000 0.529 142 W N 1.636 122.988 121.300 0.086 0.000 2.764 142 W HA 0.393 5.054 4.660 0.001 0.000 0.427 142 W C 0.483 176.948 176.519 -0.090 0.000 0.896 142 W CA -0.616 56.746 57.345 0.030 0.000 2.307 142 W CB 0.143 29.677 29.460 0.124 0.000 1.192 142 W HN -0.189 nan 8.180 nan 0.000 0.731 143 S N -0.022 115.588 115.700 -0.150 0.000 2.584 143 S HA 0.043 4.514 4.470 0.002 0.000 0.270 143 S C 1.383 175.792 174.600 -0.318 0.000 1.346 143 S CA -0.395 57.481 58.200 -0.539 0.000 1.018 143 S CB 1.325 64.216 63.200 -0.516 0.000 0.899 143 S HN 0.239 nan 8.310 nan 0.000 0.542 144 Q N 1.382 121.008 119.800 -0.291 0.000 2.096 144 Q HA -0.151 4.189 4.340 0.002 0.000 0.204 144 Q C 2.611 178.460 176.000 -0.250 0.000 0.982 144 Q CA 1.874 57.628 55.803 -0.082 0.000 0.850 144 Q CB -1.173 27.549 28.738 -0.027 0.000 0.901 144 Q HN 0.951 nan 8.270 nan 0.000 0.422 145 A N 1.323 123.927 122.820 -0.360 0.000 1.865 145 A HA -0.275 4.046 4.320 0.002 0.000 0.217 145 A C 2.145 179.167 177.584 -0.936 0.000 1.191 145 A CA 1.865 53.479 52.037 -0.705 0.000 0.623 145 A CB -0.654 18.036 19.000 -0.517 0.000 0.826 145 A HN 0.420 nan 8.150 nan 0.000 0.444 146 Q N -1.485 117.933 119.800 -0.636 0.000 2.020 146 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 146 Q C 2.291 177.954 176.000 -0.561 0.000 0.982 146 Q CA 1.614 57.074 55.803 -0.573 0.000 0.838 146 Q CB -0.273 28.215 28.738 -0.417 0.000 0.899 146 Q HN 0.535 nan 8.270 nan 0.000 0.423 147 M N 0.275 119.526 119.600 -0.583 0.000 2.132 147 M HA -0.138 4.343 4.480 0.002 0.000 0.263 147 M C 2.041 177.942 176.300 -0.665 0.000 1.065 147 M CA 1.445 56.276 55.300 -0.781 0.000 1.122 147 M CB -0.782 30.817 32.600 -1.669 0.000 1.365 147 M HN 0.193 nan 8.290 nan 0.000 0.411 148 Q N -0.256 119.228 119.800 -0.527 0.000 2.124 148 Q HA -0.057 4.284 4.340 0.002 0.000 0.202 148 Q C 2.190 178.010 176.000 -0.301 0.000 0.977 148 Q CA 1.820 57.474 55.803 -0.248 0.000 0.850 148 Q CB -0.648 28.047 28.738 -0.073 0.000 0.901 148 Q HN 0.558 nan 8.270 nan 0.000 0.429 149 A N 1.218 123.627 122.820 -0.686 0.000 1.902 149 A HA -0.190 4.131 4.320 0.002 0.000 0.217 149 A C 2.176 179.594 177.584 -0.276 0.000 1.181 149 A CA 1.340 52.924 52.037 -0.755 0.000 0.623 149 A CB -0.419 17.746 19.000 -1.392 0.000 0.818 149 A HN 0.265 nan 8.150 nan 0.000 0.443 150 R N -0.129 120.209 120.500 -0.269 0.000 2.096 150 R HA -0.156 4.184 4.340 0.002 0.000 0.235 150 R C 2.033 178.321 176.300 -0.020 0.000 1.127 150 R CA 1.636 57.679 56.100 -0.094 0.000 0.968 150 R CB -0.272 29.963 30.300 -0.108 0.000 0.861 150 R HN 0.889 nan 8.270 nan 0.000 0.440 151 Q N 0.760 120.530 119.800 -0.050 0.000 2.246 151 Q HA 0.133 4.474 4.340 0.002 0.000 0.202 151 Q C -0.196 175.789 176.000 -0.025 0.000 0.883 151 Q CA -0.160 55.656 55.803 0.022 0.000 0.952 151 Q CB 0.663 29.459 28.738 0.098 0.000 1.078 151 Q HN 0.057 nan 8.270 nan 0.000 0.493 152 S N -0.122 115.581 115.700 0.004 0.000 2.593 152 S HA 0.053 4.524 4.470 0.002 0.000 0.269 152 S C 0.813 175.408 174.600 -0.010 0.000 1.334 152 S CA -0.326 57.919 58.200 0.075 0.000 1.015 152 S CB 1.423 64.780 63.200 0.263 0.000 0.912 152 S HN 0.296 nan 8.310 nan 0.000 0.541 153 E N 0.950 121.167 120.200 0.028 0.000 2.150 153 E HA -0.092 4.259 4.350 0.002 0.000 0.193 153 E C 1.548 178.180 176.600 0.052 0.000 0.985 153 E CA 1.449 57.853 56.400 0.007 0.000 0.814 153 E CB -0.337 29.396 29.700 0.056 0.000 0.752 153 E HN 0.798 nan 8.360 nan 0.000 0.466 154 E N -0.455 119.771 120.200 0.043 0.000 2.051 154 E HA -0.157 4.193 4.350 0.002 0.000 0.192 154 E C 1.799 178.455 176.600 0.095 0.000 0.991 154 E CA 1.487 57.821 56.400 -0.110 0.000 0.799 154 E CB -0.295 28.962 29.700 -0.739 0.000 0.748 154 E HN 0.245 nan 8.360 nan 0.000 0.449 155 M N 0.507 120.173 119.600 0.111 0.000 2.132 155 M HA -0.008 4.473 4.480 0.002 0.000 0.263 155 M C 1.974 178.359 176.300 0.141 0.000 1.065 155 M CA 1.691 57.131 55.300 0.233 0.000 1.122 155 M CB -0.516 32.227 32.600 0.237 0.000 1.365 155 M HN 0.107 nan 8.290 nan 0.000 0.411 156 A N 0.238 123.061 122.820 0.005 0.000 1.902 156 A HA -0.187 4.134 4.320 0.002 0.000 0.217 156 A C 1.993 179.616 177.584 0.064 0.000 1.181 156 A CA 2.077 54.098 52.037 -0.027 0.000 0.623 156 A CB -1.030 17.790 19.000 -0.300 0.000 0.818 156 A HN 0.630 nan 8.150 nan 0.000 0.443 157 N N 0.393 119.147 118.700 0.089 0.000 2.166 157 N HA -0.095 4.646 4.740 0.002 0.000 0.186 157 N C 1.847 177.395 175.510 0.064 0.000 1.019 157 N CA 1.540 54.647 53.050 0.096 0.000 0.856 157 N CB -0.550 38.021 38.487 0.140 0.000 0.993 157 N HN 0.492 nan 8.380 nan 0.000 0.426 158 A N 1.188 124.035 122.820 0.046 0.000 1.872 158 A HA -0.132 4.189 4.320 0.002 0.000 0.214 158 A C 2.161 179.606 177.584 -0.231 0.000 1.187 158 A CA 1.142 53.087 52.037 -0.153 0.000 0.614 158 A CB -0.567 18.253 19.000 -0.300 0.000 0.826 158 A HN 0.306 nan 8.150 nan 0.000 0.442 159 Q N -0.598 119.099 119.800 -0.172 0.000 2.084 159 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 159 Q C 2.437 178.380 176.000 -0.095 0.000 0.978 159 Q CA 1.663 57.354 55.803 -0.188 0.000 0.844 159 Q CB -0.287 28.423 28.738 -0.047 0.000 0.898 159 Q HN 0.661 nan 8.270 nan 0.000 0.426 160 S N 0.219 115.915 115.700 -0.007 0.000 2.356 160 S HA -0.185 4.286 4.470 0.002 0.000 0.223 160 S C 1.674 176.292 174.600 0.030 0.000 1.032 160 S CA 1.071 59.285 58.200 0.024 0.000 1.005 160 S CB -0.322 62.915 63.200 0.062 0.000 0.867 160 S HN 0.464 nan 8.310 nan 0.000 0.449 161 F N 2.033 121.926 119.950 -0.095 0.000 2.095 161 F HA -0.019 4.509 4.527 0.002 0.000 0.298 161 F C 1.825 177.569 175.800 -0.095 0.000 1.104 161 F CA 1.646 59.586 58.000 -0.099 0.000 1.232 161 F CB -0.501 38.401 39.000 -0.163 0.000 0.987 161 F HN 0.211 nan 8.300 nan 0.000 0.475 162 L N 0.271 121.302 121.223 -0.319 0.000 2.027 162 L HA -0.242 4.099 4.340 0.002 0.000 0.206 162 L C 2.164 179.079 176.870 0.076 0.000 1.074 162 L CA 1.952 56.527 54.840 -0.440 0.000 0.745 162 L CB -1.019 40.527 42.059 -0.855 0.000 0.898 162 L HN 0.216 nan 8.230 nan 0.000 0.433 163 N N -0.171 118.585 118.700 0.094 0.000 2.205 163 N HA -0.174 4.567 4.740 0.002 0.000 0.186 163 N C 1.702 177.479 175.510 0.446 0.000 1.015 163 N CA 0.768 53.978 53.050 0.267 0.000 0.862 163 N CB -0.042 38.472 38.487 0.045 0.000 0.986 163 N HN 0.263 nan 8.380 nan 0.000 0.429 164 R N 0.599 121.226 120.500 0.211 0.000 2.339 164 R HA 0.078 4.419 4.340 0.002 0.000 0.199 164 R C 1.456 177.878 176.300 0.204 0.000 1.018 164 R CA 0.247 56.514 56.100 0.278 0.000 1.036 164 R CB 0.026 30.404 30.300 0.130 0.000 0.899 164 R HN 0.304 nan 8.270 nan 0.000 0.473 165 L N -0.987 120.317 121.223 0.135 0.000 2.395 165 L HA -0.013 4.328 4.340 0.002 0.000 0.218 165 L C 0.347 177.276 176.870 0.099 0.000 1.130 165 L CA 0.280 55.068 54.840 -0.087 0.000 0.826 165 L CB -0.056 41.838 42.059 -0.275 0.000 0.941 165 L HN 0.146 nan 8.230 nan 0.000 0.451 166 W N -0.204 121.307 121.300 0.353 0.000 2.283 166 W HA 0.192 4.853 4.660 0.001 0.000 0.341 166 W C 0.563 177.226 176.519 0.240 0.000 1.206 166 W CA -0.333 57.294 57.345 0.471 0.000 1.294 166 W CB 0.600 30.463 29.460 0.671 0.000 1.154 166 W HN -0.339 nan 8.180 nan 0.000 0.613 167 T N 4.168 118.921 114.554 0.332 0.000 3.005 167 T HA 0.100 4.451 4.350 0.002 0.000 0.323 167 T C 0.536 175.152 174.700 -0.140 0.000 1.131 167 T CA -0.444 61.627 62.100 -0.048 0.000 0.977 167 T CB -0.556 68.292 68.868 -0.032 0.000 1.055 167 T HN 0.314 nan 8.240 nan 0.000 0.562 168 F N 0.783 120.641 119.950 -0.155 0.000 2.754 168 F HA 0.418 4.946 4.527 0.001 0.000 0.297 168 F C 0.803 176.466 175.800 -0.229 0.000 1.122 168 F CA -0.693 57.009 58.000 -0.496 0.000 1.400 168 F CB 0.125 38.429 39.000 -1.159 0.000 1.117 168 F HN 0.356 nan 8.300 nan 0.000 0.587 169 E N 1.417 121.307 120.200 -0.517 0.000 2.102 169 E HA 0.372 4.722 4.350 0.002 0.000 0.263 169 E C -1.106 175.404 176.600 -0.150 0.000 0.894 169 E CA -0.519 55.737 56.400 -0.240 0.000 0.746 169 E CB 0.972 30.479 29.700 -0.323 0.000 1.129 169 E HN 0.118 nan 8.360 nan 0.000 0.416 170 S N 4.163 119.879 115.700 0.026 0.000 2.519 170 S HA 0.403 4.873 4.470 0.002 0.000 0.309 170 S C -0.340 174.323 174.600 0.104 0.000 1.100 170 S CA -0.169 58.074 58.200 0.072 0.000 1.059 170 S CB 0.802 64.049 63.200 0.079 0.000 1.008 170 S HN 0.833 nan 8.310 nan 0.000 0.478 171 D N 2.918 123.361 120.400 0.070 0.000 3.955 171 D HA -0.181 4.460 4.640 0.002 0.000 0.142 171 D C 0.696 176.998 176.300 0.004 0.000 0.877 171 D CA 2.243 56.272 54.000 0.049 0.000 1.100 171 D CB -1.250 39.600 40.800 0.082 0.000 0.533 171 D HN 0.814 nan 8.370 nan 0.000 0.546 172 G N 0.577 109.369 108.800 -0.013 0.000 4.098 172 G HA2 0.434 4.395 3.960 0.002 0.000 0.300 172 G HA3 0.434 4.395 3.960 0.002 0.000 0.300 172 G C -0.421 174.417 174.900 -0.104 0.000 1.187 172 G CA 0.052 45.123 45.100 -0.048 0.000 0.964 172 G HN 0.305 nan 8.290 nan 0.000 0.559 173 K N 0.311 120.624 120.400 -0.144 0.000 2.501 173 K HA 0.380 4.701 4.320 0.002 0.000 0.252 173 K C -1.222 175.173 176.600 -0.342 0.000 0.934 173 K CA -0.719 55.377 56.287 -0.318 0.000 0.797 173 K CB 2.105 34.274 32.500 -0.552 0.000 1.270 173 K HN 0.133 nan 8.250 nan 0.000 0.431 174 Q N 3.733 123.338 119.800 -0.326 0.000 2.368 174 Q HA 0.160 4.501 4.340 0.002 0.000 0.256 174 Q C -0.482 175.340 176.000 -0.296 0.000 0.980 174 Q CA -0.458 55.241 55.803 -0.173 0.000 0.887 174 Q CB 0.602 29.318 28.738 -0.037 0.000 1.221 174 Q HN 0.715 nan 8.270 nan 0.000 0.458 175 W N 4.416 125.620 121.300 -0.160 0.000 2.467 175 W HA 0.047 4.708 4.660 0.001 0.000 0.275 175 W C 0.170 176.674 176.519 -0.026 0.000 1.239 175 W CA 0.199 57.444 57.345 -0.166 0.000 1.266 175 W CB 0.333 29.636 29.460 -0.262 0.000 1.112 175 W HN 0.601 nan 8.180 nan 0.000 0.576 176 F N -2.594 117.451 119.950 0.158 0.000 2.741 176 F HA 0.363 4.890 4.527 0.001 0.000 0.311 176 F C -1.077 174.685 175.800 -0.064 0.000 1.149 176 F CA -2.531 55.494 58.000 0.041 0.000 0.930 176 F CB 0.334 39.370 39.000 0.059 0.000 1.312 176 F HN -0.370 nan 8.300 nan 0.000 0.450 177 N N 3.556 122.426 118.700 0.284 0.000 2.437 177 N HA 0.385 5.126 4.740 0.002 0.000 0.243 177 N C -1.835 173.725 175.510 0.082 0.000 1.041 177 N CA -2.725 50.368 53.050 0.072 0.000 0.940 177 N CB 1.284 39.783 38.487 0.021 0.000 1.133 177 N HN 0.481 nan 8.380 nan 0.000 0.506 178 P HA -0.020 nan 4.420 nan 0.000 0.223 178 P C -0.169 177.088 177.300 -0.073 0.000 1.151 178 P CA 0.880 63.931 63.100 -0.081 0.000 0.787 178 P CB 0.570 32.034 31.700 -0.392 0.000 0.788 179 D N -0.426 119.933 120.400 -0.068 0.000 2.340 179 D HA 0.090 4.731 4.640 0.002 0.000 0.220 179 D C 0.267 176.572 176.300 0.008 0.000 1.039 179 D CA 0.378 54.372 54.000 -0.011 0.000 0.866 179 D CB 0.591 41.388 40.800 -0.005 0.000 0.913 179 D HN 0.083 nan 8.370 nan 0.000 0.523 180 V N 0.679 120.579 119.914 -0.023 0.000 2.524 180 V HA 0.258 4.379 4.120 0.002 0.000 0.297 180 V C -0.343 175.731 176.094 -0.033 0.000 1.035 180 V CA -0.626 61.645 62.300 -0.050 0.000 0.867 180 V CB 2.140 33.910 31.823 -0.087 0.000 1.004 180 V HN -0.166 nan 8.190 nan 0.000 0.426 181 S N 3.014 118.722 115.700 0.013 0.000 2.472 181 S HA 0.583 5.054 4.470 0.002 0.000 0.303 181 S C -0.278 174.354 174.600 0.053 0.000 1.099 181 S CA -0.416 57.791 58.200 0.012 0.000 1.077 181 S CB 2.073 65.294 63.200 0.035 0.000 1.031 181 S HN 0.605 nan 8.310 nan 0.000 0.487 182 V N 4.417 124.360 119.914 0.047 0.000 2.811 182 V HA 0.235 4.356 4.120 0.002 0.000 0.302 182 V C -0.184 176.004 176.094 0.156 0.000 1.063 182 V CA -0.482 61.872 62.300 0.090 0.000 1.088 182 V CB 0.336 32.224 31.823 0.107 0.000 0.982 182 V HN 0.690 nan 8.190 nan 0.000 0.485 183 I N 6.663 127.323 120.570 0.151 0.000 2.505 183 I HA 0.057 4.228 4.170 0.002 0.000 0.287 183 I C -0.361 175.899 176.117 0.238 0.000 1.104 183 I CA 0.499 61.900 61.300 0.169 0.000 1.387 183 I CB -0.197 37.885 38.000 0.137 0.000 1.404 183 I HN 0.703 nan 8.210 nan 0.000 0.528 184 Y N 9.931 130.317 120.300 0.143 0.000 2.712 184 Y HA 0.412 4.963 4.550 0.001 0.000 0.328 184 Y C -2.027 173.978 175.900 0.176 0.000 0.995 184 Y CA -2.823 55.399 58.100 0.204 0.000 1.283 184 Y CB 0.824 39.388 38.460 0.173 0.000 1.092 184 Y HN 0.414 nan 8.280 nan 0.000 0.519 185 P HA 0.050 nan 4.420 nan 0.000 0.262 185 P C -0.656 176.556 177.300 -0.146 0.000 1.199 185 P CA 0.658 63.611 63.100 -0.246 0.000 0.763 185 P CB 1.435 32.879 31.700 -0.427 0.000 0.790 186 D N 2.532 122.908 120.400 -0.040 0.000 2.758 186 D HA 0.401 5.042 4.640 0.002 0.000 0.279 186 D C 0.120 176.255 176.300 -0.274 0.000 1.111 186 D CA -0.713 53.264 54.000 -0.039 0.000 1.109 186 D CB 2.208 43.122 40.800 0.190 0.000 1.428 186 D HN 0.186 nan 8.370 nan 0.000 0.586 187 R N -0.566 119.714 120.500 -0.367 0.000 2.730 187 R HA 0.695 5.036 4.340 0.002 0.000 0.228 187 R C -0.112 176.151 176.300 -0.061 0.000 1.312 187 R CA -0.804 55.039 56.100 -0.428 0.000 1.093 187 R CB 0.929 30.928 30.300 -0.502 0.000 1.583 187 R HN 0.445 nan 8.270 nan 0.000 0.535 188 I N -2.410 118.109 120.570 -0.085 0.000 2.785 188 I HA 0.603 4.774 4.170 0.002 0.000 0.302 188 I C -0.816 175.330 176.117 0.048 0.000 1.069 188 I CA -1.039 60.232 61.300 -0.048 0.000 1.045 188 I CB 2.317 40.238 38.000 -0.132 0.000 1.236 188 I HN 0.355 nan 8.210 nan 0.000 0.429 189 R N 3.859 124.342 120.500 -0.029 0.000 2.534 189 R HA 0.619 4.960 4.340 0.002 0.000 0.301 189 R C -1.344 174.946 176.300 -0.016 0.000 0.961 189 R CA -0.798 55.304 56.100 0.004 0.000 0.871 189 R CB 1.856 32.160 30.300 0.007 0.000 1.170 189 R HN 0.820 nan 8.270 nan 0.000 0.446 190 R N 3.282 123.818 120.500 0.059 0.000 2.513 190 R HA 0.390 4.730 4.340 0.002 0.000 0.301 190 R C -0.821 175.544 176.300 0.107 0.000 0.968 190 R CA -0.764 55.419 56.100 0.139 0.000 0.872 190 R CB 2.262 32.731 30.300 0.282 0.000 1.177 190 R HN 0.443 nan 8.270 nan 0.000 0.444 191 R N 3.475 124.046 120.500 0.119 0.000 2.422 191 R HA 0.322 4.663 4.340 0.002 0.000 0.307 191 R C -2.470 173.755 176.300 -0.124 0.000 1.004 191 R CA -1.782 54.317 56.100 -0.002 0.000 0.882 191 R CB 2.082 32.364 30.300 -0.031 0.000 1.164 191 R HN 0.344 nan 8.270 nan 0.000 0.489 192 P HA 0.239 nan 4.420 nan 0.000 0.276 192 P C -2.645 174.193 177.300 -0.771 0.000 1.252 192 P CA -1.944 60.490 63.100 -1.110 0.000 0.802 192 P CB 0.502 31.674 31.700 -0.879 0.000 1.035 193 P HA 0.058 nan 4.420 nan 0.000 0.267 193 P C 1.039 178.154 177.300 -0.308 0.000 1.200 193 P CA 1.518 64.330 63.100 -0.479 0.000 0.772 193 P CB -0.219 31.229 31.700 -0.421 0.000 0.855 194 G N 1.023 109.706 108.800 -0.195 0.000 2.234 194 G HA2 -0.222 3.739 3.960 0.002 0.000 0.235 194 G HA3 -0.222 3.739 3.960 0.002 0.000 0.235 194 G C 0.387 175.218 174.900 -0.115 0.000 0.997 194 G CA 0.014 45.034 45.100 -0.134 0.000 0.623 194 G HN 0.609 nan 8.290 nan 0.000 0.514 195 T N 2.105 116.575 114.554 -0.139 0.000 2.934 195 T HA 0.448 4.799 4.350 0.002 0.000 0.306 195 T C 0.242 174.903 174.700 -0.065 0.000 1.042 195 T CA 1.386 63.425 62.100 -0.102 0.000 1.145 195 T CB 0.929 69.731 68.868 -0.110 0.000 0.982 195 T HN 0.277 nan 8.240 nan 0.000 0.544 196 T N 3.077 117.603 114.554 -0.046 0.000 2.847 196 T HA 0.524 4.875 4.350 0.002 0.000 0.291 196 T C -0.502 174.187 174.700 -0.019 0.000 0.998 196 T CA -0.575 61.507 62.100 -0.029 0.000 0.967 196 T CB 1.252 70.105 68.868 -0.025 0.000 0.954 196 T HN 0.531 nan 8.240 nan 0.000 0.441 197 S N 1.924 117.617 115.700 -0.011 0.000 2.536 197 S HA 0.427 4.898 4.470 0.002 0.000 0.287 197 S C 0.765 175.369 174.600 0.006 0.000 1.101 197 S CA -0.843 57.356 58.200 -0.001 0.000 0.950 197 S CB 1.124 64.326 63.200 0.003 0.000 1.056 197 S HN 0.450 nan 8.310 nan 0.000 0.481 198 K N 2.223 122.629 120.400 0.010 0.000 2.288 198 K HA 0.190 4.510 4.320 0.002 0.000 0.201 198 K C 1.368 177.978 176.600 0.017 0.000 1.048 198 K CA 1.039 57.333 56.287 0.011 0.000 0.956 198 K CB -0.941 31.566 32.500 0.012 0.000 0.746 198 K HN 1.061 nan 8.250 nan 0.000 0.461 199 G N 0.925 109.741 108.800 0.027 0.000 2.632 199 G HA2 -0.259 3.701 3.960 0.002 0.000 0.224 199 G HA3 -0.259 3.701 3.960 0.002 0.000 0.224 199 G C -0.918 174.011 174.900 0.049 0.000 1.341 199 G CA -0.571 44.555 45.100 0.043 0.000 0.880 199 G HN 0.148 nan 8.290 nan 0.000 0.566 200 L N 0.814 122.079 121.223 0.069 0.000 2.381 200 L HA 0.645 4.986 4.340 0.002 0.000 0.274 200 L C 1.209 178.128 176.870 0.081 0.000 0.988 200 L CA -0.458 54.424 54.840 0.071 0.000 0.824 200 L CB 1.896 44.029 42.059 0.124 0.000 1.263 200 L HN 1.145 nan 8.230 nan 0.000 0.410 201 G N 1.610 110.443 108.800 0.056 0.000 2.614 201 G HA2 0.399 4.360 3.960 0.002 0.000 0.239 201 G HA3 0.399 4.360 3.960 0.002 0.000 0.239 201 G C 0.228 175.228 174.900 0.166 0.000 1.240 201 G CA -0.108 45.037 45.100 0.076 0.000 0.842 201 G HN 0.786 nan 8.290 nan 0.000 0.584 202 A N 1.795 124.678 122.820 0.104 0.000 2.540 202 A HA 0.554 4.875 4.320 0.002 0.000 0.239 202 A C 0.529 178.182 177.584 0.115 0.000 1.061 202 A CA 0.459 52.529 52.037 0.055 0.000 0.758 202 A CB -0.162 18.846 19.000 0.014 0.000 0.991 202 A HN 1.427 nan 8.150 nan 0.000 0.502 203 H N -0.472 118.499 119.070 -0.165 0.000 2.887 203 H HA 0.690 5.246 4.556 0.001 0.000 0.290 203 H C -0.961 174.274 175.328 -0.154 0.000 1.429 203 H CA -0.139 55.835 56.048 -0.124 0.000 1.137 203 H CB 0.440 30.149 29.762 -0.088 0.000 1.824 203 H HN 0.863 nan 8.280 nan 0.000 0.520 204 T N -1.065 113.474 114.554 -0.025 0.000 2.901 204 T HA 0.490 4.841 4.350 0.002 0.000 0.293 204 T C -0.751 174.101 174.700 0.253 0.000 1.084 204 T CA -0.788 61.359 62.100 0.078 0.000 1.008 204 T CB 2.898 71.813 68.868 0.078 0.000 1.170 204 T HN 0.558 nan 8.240 nan 0.000 0.509 205 D N -0.032 120.552 120.400 0.307 0.000 2.658 205 D HA 0.483 5.124 4.640 0.002 0.000 0.243 205 D C 0.005 176.415 176.300 0.185 0.000 1.159 205 D CA -0.598 53.563 54.000 0.268 0.000 1.084 205 D CB 1.054 42.035 40.800 0.301 0.000 1.227 205 D HN 0.682 nan 8.370 nan 0.000 0.636 206 S N -0.733 115.054 115.700 0.144 0.000 3.682 206 S HA 0.032 4.503 4.470 0.002 0.000 0.354 206 S C 0.342 175.065 174.600 0.205 0.000 1.034 206 S CA 0.778 59.067 58.200 0.148 0.000 1.084 206 S CB -1.424 61.879 63.200 0.171 0.000 0.903 206 S HN 1.047 nan 8.310 nan 0.000 0.470 207 G N -1.250 107.640 108.800 0.149 0.000 2.697 207 G HA2 0.466 4.427 3.960 0.002 0.000 0.686 207 G HA3 0.466 4.427 3.960 0.002 0.000 0.686 207 G C -0.044 174.919 174.900 0.105 0.000 1.179 207 G CA 0.161 45.342 45.100 0.134 0.000 0.765 207 G HN 1.396 nan 8.290 nan 0.000 0.649 208 A N 0.609 123.509 122.820 0.133 0.000 1.962 208 A HA 0.741 5.062 4.320 0.002 0.000 0.202 208 A C 2.173 179.963 177.584 0.343 0.000 2.303 208 A CA 1.208 53.370 52.037 0.209 0.000 1.341 208 A CB -0.744 18.376 19.000 0.200 0.000 1.044 208 A HN 1.959 nan 8.150 nan 0.000 0.583 209 L N 0.775 122.206 121.223 0.346 0.000 2.187 209 L HA -0.131 4.210 4.340 0.002 0.000 0.213 209 L C 1.919 179.052 176.870 0.438 0.000 1.100 209 L CA 2.600 57.707 54.840 0.445 0.000 0.765 209 L CB -0.763 41.523 42.059 0.378 0.000 0.904 209 L HN 0.567 nan 8.230 nan 0.000 0.437 210 E N -0.727 119.575 120.200 0.170 0.000 2.160 210 E HA -0.182 4.169 4.350 0.002 0.000 0.195 210 E C 2.147 178.892 176.600 0.241 0.000 0.991 210 E CA 0.828 57.236 56.400 0.013 0.000 0.810 210 E CB -0.205 29.372 29.700 -0.205 0.000 0.742 210 E HN 0.356 nan 8.360 nan 0.000 0.466 211 R N -0.266 120.258 120.500 0.039 0.000 2.139 211 R HA -0.145 4.196 4.340 0.002 0.000 0.243 211 R C 1.681 177.917 176.300 -0.106 0.000 1.145 211 R CA 1.204 57.076 56.100 -0.381 0.000 0.976 211 R CB -0.257 29.540 30.300 -0.838 0.000 0.866 211 R HN 0.426 nan 8.270 nan 0.000 0.449 212 W N -0.364 121.032 121.300 0.159 0.000 2.699 212 W HA 0.181 4.842 4.660 0.001 0.000 0.265 212 W C 1.816 178.457 176.519 0.204 0.000 1.210 212 W CA -0.031 57.391 57.345 0.127 0.000 1.414 212 W CB -0.055 29.421 29.460 0.027 0.000 1.043 212 W HN -0.017 nan 8.180 nan 0.000 0.599 213 L N 0.020 121.539 121.223 0.494 0.000 2.416 213 L HA 0.115 4.456 4.340 0.002 0.000 0.216 213 L C 0.697 177.767 176.870 0.333 0.000 1.098 213 L CA 0.024 55.131 54.840 0.445 0.000 0.840 213 L CB -0.461 41.874 42.059 0.460 0.000 0.981 213 L HN -0.251 nan 8.230 nan 0.000 0.462 214 L N 1.661 123.064 121.223 0.300 0.000 2.360 214 L HA 0.177 4.517 4.340 0.002 0.000 0.276 214 L C -1.446 175.509 176.870 0.141 0.000 1.121 214 L CA -1.396 53.563 54.840 0.197 0.000 0.845 214 L CB 0.760 42.901 42.059 0.136 0.000 1.143 214 L HN -0.220 nan 8.230 nan 0.000 0.452 215 P HA -0.207 nan 4.420 nan 0.000 0.216 215 P C 1.212 178.498 177.300 -0.023 0.000 1.153 215 P CA 2.054 65.149 63.100 -0.008 0.000 0.858 215 P CB 0.179 31.861 31.700 -0.030 0.000 0.789 216 A N -1.680 121.111 122.820 -0.047 0.000 1.908 216 A HA -0.236 4.085 4.320 0.002 0.000 0.218 216 A C 2.058 179.577 177.584 -0.109 0.000 1.181 216 A CA 1.569 53.530 52.037 -0.127 0.000 0.627 216 A CB -1.931 16.953 19.000 -0.194 0.000 0.818 216 A HN 0.130 nan 8.150 nan 0.000 0.445 217 Y N -0.048 120.243 120.300 -0.015 0.000 2.373 217 Y HA -0.101 4.450 4.550 0.001 0.000 0.293 217 Y C 2.663 178.646 175.900 0.138 0.000 1.129 217 Y CA 1.182 59.293 58.100 0.019 0.000 1.226 217 Y CB -0.171 38.386 38.460 0.162 0.000 1.000 217 Y HN 0.321 nan 8.280 nan 0.000 0.549 218 Q N 0.039 120.014 119.800 0.293 0.000 2.167 218 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 218 Q C 2.199 178.311 176.000 0.186 0.000 0.970 218 Q CA 1.220 57.199 55.803 0.293 0.000 0.855 218 Q CB -0.156 28.671 28.738 0.149 0.000 0.911 218 Q HN 0.509 nan 8.270 nan 0.000 0.438 219 R N -0.515 119.988 120.500 0.006 0.000 2.062 219 R HA -0.022 4.319 4.340 0.002 0.000 0.226 219 R C 2.418 178.687 176.300 -0.052 0.000 1.125 219 R CA 1.008 57.030 56.100 -0.131 0.000 0.966 219 R CB -0.314 29.662 30.300 -0.541 0.000 0.861 219 R HN 0.042 nan 8.270 nan 0.000 0.433 220 V N 0.717 120.575 119.914 -0.094 0.000 2.287 220 V HA -0.223 3.897 4.120 0.002 0.000 0.248 220 V C 1.332 177.308 176.094 -0.196 0.000 1.053 220 V CA 1.696 63.875 62.300 -0.202 0.000 1.027 220 V CB -0.367 31.184 31.823 -0.452 0.000 0.646 220 V HN 0.174 nan 8.190 nan 0.000 0.447 221 F N 0.032 120.069 119.950 0.146 0.000 2.730 221 F HA 0.539 5.067 4.527 0.001 0.000 0.295 221 F C 1.729 177.519 175.800 -0.016 0.000 1.143 221 F CA -0.176 57.779 58.000 -0.075 0.000 1.367 221 F CB -1.070 37.726 39.000 -0.340 0.000 0.970 221 F HN 0.005 nan 8.300 nan 0.000 0.514 222 A N 0.613 123.563 122.820 0.216 0.000 1.917 222 A HA -0.232 4.089 4.320 0.002 0.000 0.219 222 A C 2.189 179.860 177.584 0.145 0.000 1.182 222 A CA 1.915 54.071 52.037 0.199 0.000 0.633 222 A CB -0.482 18.592 19.000 0.124 0.000 0.819 222 A HN 0.343 nan 8.150 nan 0.000 0.448 223 N N -0.297 118.476 118.700 0.120 0.000 2.550 223 N HA -0.020 4.721 4.740 0.002 0.000 0.186 223 N C 1.406 176.923 175.510 0.011 0.000 1.110 223 N CA 1.055 54.160 53.050 0.092 0.000 0.912 223 N CB 0.060 38.629 38.487 0.137 0.000 0.968 223 N HN 0.351 nan 8.380 nan 0.000 0.448 224 V N -0.187 119.647 119.914 -0.134 0.000 2.436 224 V HA -0.009 4.112 4.120 0.002 0.000 0.240 224 V C 1.434 177.380 176.094 -0.247 0.000 1.040 224 V CA 0.879 62.963 62.300 -0.360 0.000 1.052 224 V CB -0.443 30.891 31.823 -0.815 0.000 0.707 224 V HN 0.027 nan 8.190 nan 0.000 0.469 225 F N 2.381 122.333 119.950 0.005 0.000 2.604 225 F HA -0.023 4.505 4.527 0.002 0.000 0.298 225 F C 1.828 177.653 175.800 0.041 0.000 1.131 225 F CA 0.953 58.973 58.000 0.033 0.000 1.457 225 F CB -0.815 38.233 39.000 0.081 0.000 1.095 225 F HN 0.493 nan 8.300 nan 0.000 0.574 226 N N -0.978 117.829 118.700 0.179 0.000 2.205 226 N HA 0.201 4.942 4.740 0.002 0.000 0.201 226 N C 1.460 177.016 175.510 0.077 0.000 1.128 226 N CA 0.679 53.803 53.050 0.123 0.000 0.867 226 N CB 0.130 38.681 38.487 0.107 0.000 0.996 226 N HN 0.151 nan 8.380 nan 0.000 0.503 227 G N 0.322 109.157 108.800 0.058 0.000 2.179 227 G HA2 -0.291 3.670 3.960 0.002 0.000 0.260 227 G HA3 -0.291 3.670 3.960 0.002 0.000 0.260 227 G C -0.287 174.629 174.900 0.027 0.000 0.977 227 G CA 0.092 45.214 45.100 0.036 0.000 0.641 227 G HN 0.441 nan 8.290 nan 0.000 0.533 228 N N 1.311 120.031 118.700 0.033 0.000 3.209 228 N HA 0.254 4.995 4.740 0.002 0.000 0.309 228 N C 1.768 177.303 175.510 0.042 0.000 1.384 228 N CA -0.415 52.655 53.050 0.034 0.000 1.173 228 N CB 0.379 38.888 38.487 0.038 0.000 1.460 228 N HN 0.168 nan 8.380 nan 0.000 0.534 229 L N 0.499 121.740 121.223 0.030 0.000 2.081 229 L HA -0.170 4.170 4.340 0.002 0.000 0.212 229 L C 2.310 179.222 176.870 0.069 0.000 1.080 229 L CA 1.339 56.207 54.840 0.047 0.000 0.754 229 L CB -1.269 40.795 42.059 0.008 0.000 0.893 229 L HN 0.281 nan 8.230 nan 0.000 0.433 230 A N -0.901 121.940 122.820 0.036 0.000 2.076 230 A HA -0.217 4.104 4.320 0.002 0.000 0.220 230 A C 2.074 179.668 177.584 0.017 0.000 1.160 230 A CA 1.327 53.377 52.037 0.022 0.000 0.653 230 A CB -0.328 18.678 19.000 0.010 0.000 0.801 230 A HN 0.580 nan 8.150 nan 0.000 0.455 231 Q N -2.322 117.495 119.800 0.030 0.000 2.319 231 Q HA 0.112 4.453 4.340 0.002 0.000 0.202 231 Q C -0.446 175.561 176.000 0.011 0.000 0.896 231 Q CA -0.379 55.427 55.803 0.005 0.000 0.942 231 Q CB 0.250 28.989 28.738 0.002 0.000 1.083 231 Q HN 0.711 nan 8.270 nan 0.000 0.510 232 Y N 1.979 122.251 120.300 -0.048 0.000 2.359 232 Y HA 0.166 4.717 4.550 0.002 0.000 0.334 232 Y C -0.817 175.058 175.900 -0.043 0.000 1.058 232 Y CA -0.845 57.227 58.100 -0.046 0.000 1.244 232 Y CB 0.654 39.094 38.460 -0.034 0.000 1.187 232 Y HN -0.136 nan 8.280 nan 0.000 0.510 233 D N 8.888 128.782 120.400 -0.843 0.000 2.471 233 D HA 0.318 4.959 4.640 0.002 0.000 0.245 233 D C -2.107 173.675 176.300 -0.864 0.000 1.116 233 D CA -2.560 51.048 54.000 -0.653 0.000 0.853 233 D CB 1.859 42.510 40.800 -0.249 0.000 1.123 233 D HN 0.357 nan 8.370 nan 0.000 0.540 234 P HA -0.064 nan 4.420 nan 0.000 0.225 234 P C 0.528 177.347 177.300 -0.801 0.000 1.148 234 P CA 0.686 63.336 63.100 -0.750 0.000 0.779 234 P CB 0.053 31.263 31.700 -0.817 0.000 0.780 235 W N -1.263 119.744 121.300 -0.488 0.000 3.353 235 W HA 0.144 4.804 4.660 0.002 0.000 0.304 235 W C 1.213 177.625 176.519 -0.178 0.000 1.273 235 W CA -0.330 56.606 57.345 -0.681 0.000 1.773 235 W CB -0.603 28.551 29.460 -0.509 0.000 1.095 235 W HN 0.027 nan 8.180 nan 0.000 0.676 236 H N 0.811 119.880 119.070 -0.002 0.000 2.723 236 H HA 0.323 4.880 4.556 0.001 0.000 0.294 236 H C 1.034 176.503 175.328 0.235 0.000 1.079 236 H CA 0.359 56.457 56.048 0.083 0.000 1.411 236 H CB 1.640 31.366 29.762 -0.060 0.000 1.439 236 H HN 0.111 nan 8.280 nan 0.000 0.474 237 A N 4.709 127.594 122.820 0.108 0.000 2.016 237 A HA 0.127 4.448 4.320 0.002 0.000 0.217 237 A C 1.409 178.650 177.584 -0.571 0.000 1.162 237 A CA 0.575 52.630 52.037 0.031 0.000 0.662 237 A CB -0.280 18.777 19.000 0.094 0.000 0.812 237 A HN 0.794 nan 8.150 nan 0.000 0.450 238 A N 0.047 122.229 122.820 -1.064 0.000 2.600 238 A HA 0.196 4.517 4.320 0.002 0.000 0.244 238 A C 0.925 177.707 177.584 -1.336 0.000 1.016 238 A CA 1.068 51.935 52.037 -1.950 0.000 0.778 238 A CB -0.576 17.716 19.000 -1.179 0.000 0.920 238 A HN 0.818 nan 8.150 nan 0.000 0.513 239 H N 0.993 119.125 119.070 -1.564 0.000 4.339 239 H HA -0.195 4.363 4.556 0.002 0.000 0.128 239 H C 1.512 176.525 175.328 -0.525 0.000 0.719 239 H CA 1.903 57.528 56.048 -0.705 0.000 1.252 239 H CB -1.040 28.454 29.762 -0.447 0.000 0.741 239 H HN 0.881 nan 8.280 nan 0.000 0.528 240 R N 0.604 120.787 120.500 -0.528 0.000 2.148 240 R HA -0.073 4.268 4.340 0.002 0.000 0.227 240 R C 2.221 178.077 176.300 -0.741 0.000 1.103 240 R CA 1.921 57.666 56.100 -0.592 0.000 0.983 240 R CB -0.172 29.784 30.300 -0.575 0.000 0.874 240 R HN 0.560 nan 8.270 nan 0.000 0.451 241 T N -1.787 112.341 114.554 -0.710 0.000 3.072 241 T HA -0.035 4.316 4.350 0.002 0.000 0.266 241 T C 1.223 175.821 174.700 -0.170 0.000 1.127 241 T CA 0.816 62.643 62.100 -0.456 0.000 1.107 241 T CB 0.034 68.803 68.868 -0.165 0.000 0.910 241 T HN 0.329 nan 8.240 nan 0.000 0.513 242 E N 0.646 120.759 120.200 -0.145 0.000 2.474 242 E HA 0.203 4.554 4.350 0.002 0.000 0.195 242 E C -0.149 176.376 176.600 -0.127 0.000 1.039 242 E CA -0.280 56.085 56.400 -0.058 0.000 0.881 242 E CB 0.463 30.188 29.700 0.041 0.000 0.970 242 E HN 0.322 nan 8.360 nan 0.000 0.486 243 V N 2.782 122.552 119.914 -0.240 0.000 2.572 243 V HA 0.005 4.126 4.120 0.002 0.000 0.291 243 V C 0.258 176.263 176.094 -0.149 0.000 1.039 243 V CA 0.417 62.540 62.300 -0.296 0.000 1.055 243 V CB 0.875 32.382 31.823 -0.527 0.000 0.969 243 V HN 0.114 nan 8.190 nan 0.000 0.482 244 E N 3.946 124.080 120.200 -0.109 0.000 2.220 244 E HA 0.337 4.688 4.350 0.002 0.000 0.256 244 E C -0.403 176.167 176.600 -0.051 0.000 0.881 244 E CA -0.465 55.909 56.400 -0.043 0.000 0.766 244 E CB 1.701 31.405 29.700 0.007 0.000 1.187 244 E HN 0.691 nan 8.360 nan 0.000 0.419 245 E N 1.798 121.975 120.200 -0.038 0.000 2.413 245 E HA 0.016 4.367 4.350 0.002 0.000 0.263 245 E C -0.353 176.281 176.600 0.056 0.000 1.015 245 E CA 0.054 56.430 56.400 -0.041 0.000 0.916 245 E CB 0.501 30.201 29.700 -0.000 0.000 0.947 245 E HN 0.271 nan 8.360 nan 0.000 0.440 246 Y N 0.867 121.209 120.300 0.071 0.000 2.550 246 Y HA 0.009 4.560 4.550 0.001 0.000 0.343 246 Y C 0.918 176.840 175.900 0.036 0.000 1.245 246 Y CA -0.137 57.996 58.100 0.055 0.000 1.462 246 Y CB 0.466 38.963 38.460 0.063 0.000 1.340 246 Y HN 0.267 nan 8.280 nan 0.000 0.604 247 T N 3.678 118.353 114.554 0.202 0.000 2.743 247 T HA 0.550 4.901 4.350 0.002 0.000 0.292 247 T C -0.130 174.615 174.700 0.074 0.000 0.972 247 T CA -0.481 61.683 62.100 0.106 0.000 0.967 247 T CB 0.127 69.040 68.868 0.074 0.000 0.926 247 T HN 0.327 nan 8.240 nan 0.000 0.459 254 C N 2.627 121.867 119.300 -0.100 0.000 2.379 254 C HA 0.533 4.994 4.460 0.002 0.000 0.323 254 C C 0.971 175.839 174.990 -0.204 0.000 1.262 254 C CA -0.313 58.607 59.018 -0.164 0.000 1.581 254 C CB 0.893 28.534 27.740 -0.164 0.000 2.221 254 C HN 0.852 nan 8.230 nan 0.000 0.497 255 S N 2.499 117.987 115.700 -0.353 0.000 2.575 255 S HA 0.107 4.578 4.470 0.002 0.000 0.215 255 S C 0.355 174.769 174.600 -0.309 0.000 0.966 255 S CA 0.165 58.138 58.200 -0.379 0.000 0.911 255 S CB -0.223 62.601 63.200 -0.627 0.000 0.780 255 S HN 0.905 nan 8.310 nan 0.000 0.514 256 V N -1.040 118.693 119.914 -0.302 0.000 2.960 256 V HA 0.745 4.866 4.120 0.002 0.000 0.315 256 V C -0.704 175.303 176.094 -0.144 0.000 1.087 256 V CA -1.459 60.736 62.300 -0.175 0.000 0.982 256 V CB 1.219 32.942 31.823 -0.167 0.000 1.039 256 V HN 0.144 nan 8.190 nan 0.000 0.437 257 F N 3.278 123.105 119.950 -0.206 0.000 2.424 257 F HA 0.716 5.244 4.527 0.002 0.000 0.356 257 F C 0.279 175.897 175.800 -0.303 0.000 1.110 257 F CA -0.666 57.192 58.000 -0.237 0.000 1.161 257 F CB 0.657 39.526 39.000 -0.219 0.000 1.115 257 F HN 0.604 nan 8.300 nan 0.000 0.507 258 R N 3.721 123.583 120.500 -1.063 0.000 2.445 258 R HA 0.295 4.636 4.340 0.002 0.000 0.308 258 R C 0.981 176.489 176.300 -1.320 0.000 0.961 258 R CA 0.029 55.531 56.100 -0.997 0.000 0.862 258 R CB 1.654 31.618 30.300 -0.560 0.000 1.144 258 R HN 0.800 nan 8.270 nan 0.000 0.447 259 T N -0.778 113.086 114.554 -1.149 0.000 2.937 259 T HA 0.143 4.493 4.350 0.002 0.000 0.260 259 T C 0.330 174.694 174.700 -0.559 0.000 1.051 259 T CA 0.736 62.219 62.100 -1.028 0.000 1.141 259 T CB 0.107 68.428 68.868 -0.911 0.000 0.879 259 T HN 0.303 nan 8.240 nan 0.000 0.459 260 F N 0.810 120.603 119.950 -0.263 0.000 2.591 260 F HA 0.515 5.043 4.527 0.002 0.000 0.309 260 F C -0.027 175.633 175.800 -0.235 0.000 1.098 260 F CA -1.201 56.738 58.000 -0.103 0.000 0.937 260 F CB 2.273 41.374 39.000 0.168 0.000 1.250 260 F HN -0.126 nan 8.300 nan 0.000 0.447 261 Q N 0.867 120.428 119.800 -0.399 0.000 2.193 261 Q HA 0.824 5.165 4.340 0.002 0.000 0.246 261 Q C -0.204 175.267 176.000 -0.882 0.000 0.959 261 Q CA -0.882 54.479 55.803 -0.737 0.000 0.904 261 Q CB 2.307 30.282 28.738 -1.273 0.000 1.238 261 Q HN 0.931 nan 8.270 nan 0.000 0.469 262 G N 0.530 108.855 108.800 -0.792 0.000 2.466 262 G HA2 0.462 4.423 3.960 0.002 0.000 0.291 262 G HA3 0.462 4.423 3.960 0.002 0.000 0.291 262 G C -2.268 172.322 174.900 -0.518 0.000 1.460 262 G CA -0.804 43.698 45.100 -0.996 0.000 0.791 262 G HN 0.631 nan 8.290 nan 0.000 0.505 263 W N -0.482 120.482 121.300 -0.560 0.000 3.137 263 W HA 0.690 5.351 4.660 0.001 0.000 0.324 263 W C -1.377 174.975 176.519 -0.277 0.000 1.253 263 W CA -1.202 55.939 57.345 -0.340 0.000 1.183 263 W CB 1.163 30.464 29.460 -0.265 0.000 1.424 263 W HN 0.628 nan 8.180 nan 0.000 0.566 264 T N 2.053 116.784 114.554 0.296 0.000 2.794 264 T HA 0.510 4.861 4.350 0.002 0.000 0.280 264 T C 0.192 175.083 174.700 0.318 0.000 0.987 264 T CA -0.264 62.018 62.100 0.303 0.000 0.993 264 T CB 1.395 70.406 68.868 0.237 0.000 0.939 264 T HN 0.571 nan 8.240 nan 0.000 0.449 265 A N 3.421 126.460 122.820 0.364 0.000 2.451 265 A HA 0.390 4.711 4.320 0.002 0.000 0.266 265 A C 1.030 178.673 177.584 0.098 0.000 1.119 265 A CA -0.262 51.912 52.037 0.229 0.000 0.786 265 A CB -0.225 18.934 19.000 0.266 0.000 1.061 265 A HN 0.993 nan 8.150 nan 0.000 0.503 266 L N 2.202 123.425 121.223 0.000 0.000 2.585 266 L HA 0.120 4.461 4.340 0.002 0.000 0.226 266 L C 0.943 177.781 176.870 -0.053 0.000 1.113 266 L CA 0.722 55.547 54.840 -0.024 0.000 0.876 266 L CB -0.110 41.906 42.059 -0.073 0.000 1.072 266 L HN 0.858 nan 8.230 nan 0.000 0.468 267 S N -2.998 112.687 115.700 -0.025 0.000 2.607 267 S HA 0.422 4.893 4.470 0.002 0.000 0.273 267 S C -1.077 173.545 174.600 0.036 0.000 1.148 267 S CA -1.092 57.097 58.200 -0.019 0.000 0.833 267 S CB 2.108 65.313 63.200 0.009 0.000 1.130 267 S HN -0.137 nan 8.310 nan 0.000 0.470 268 D N 1.043 121.470 120.400 0.046 0.000 2.368 268 D HA 0.399 5.040 4.640 0.002 0.000 0.240 268 D C -0.373 175.975 176.300 0.080 0.000 1.169 268 D CA 0.455 54.492 54.000 0.060 0.000 0.906 268 D CB 0.365 41.197 40.800 0.053 0.000 1.187 268 D HN 0.567 nan 8.370 nan 0.000 0.435 269 M N 1.525 121.168 119.600 0.072 0.000 2.204 269 M HA 0.306 4.787 4.480 0.002 0.000 0.293 269 M C -0.856 175.472 176.300 0.047 0.000 0.994 269 M CA -0.627 54.714 55.300 0.069 0.000 0.925 269 M CB 1.698 34.351 32.600 0.089 0.000 1.577 269 M HN 0.016 nan 8.290 nan 0.000 0.439 270 L N 3.744 124.993 121.223 0.042 0.000 2.350 270 L HA 0.512 4.853 4.340 0.002 0.000 0.275 270 L C -2.159 174.724 176.870 0.021 0.000 1.099 270 L CA -2.010 52.847 54.840 0.028 0.000 0.808 270 L CB 0.446 42.523 42.059 0.029 0.000 1.149 270 L HN 0.273 nan 8.230 nan 0.000 0.442 271 P HA -0.013 nan 4.420 nan 0.000 0.265 271 P C 0.791 178.107 177.300 0.025 0.000 1.187 271 P CA 0.863 63.967 63.100 0.008 0.000 0.766 271 P CB 0.616 32.318 31.700 0.004 0.000 0.820 272 G N 1.871 110.696 108.800 0.042 0.000 2.189 272 G HA2 -0.262 3.699 3.960 0.002 0.000 0.267 272 G HA3 -0.262 3.699 3.960 0.002 0.000 0.267 272 G C 0.426 175.362 174.900 0.061 0.000 0.975 272 G CA -0.154 44.985 45.100 0.064 0.000 0.644 272 G HN 0.544 nan 8.290 nan 0.000 0.537 273 Q N 0.311 120.142 119.800 0.051 0.000 2.938 273 Q HA 0.443 4.784 4.340 0.002 0.000 0.343 273 Q C 1.295 177.325 176.000 0.050 0.000 1.185 273 Q CA 0.302 56.127 55.803 0.038 0.000 0.939 273 Q CB -0.164 28.587 28.738 0.022 0.000 1.480 273 Q HN 1.609 nan 8.270 nan 0.000 0.442 274 G N 1.013 109.859 108.800 0.076 0.000 2.324 274 G HA2 -0.252 3.709 3.960 0.002 0.000 0.292 274 G HA3 -0.252 3.709 3.960 0.002 0.000 0.292 274 G C -0.170 174.805 174.900 0.125 0.000 1.079 274 G CA -0.042 45.111 45.100 0.087 0.000 1.026 274 G HN 0.382 nan 8.290 nan 0.000 0.506 275 L N -0.707 120.630 121.223 0.189 0.000 2.400 275 L HA 0.692 5.033 4.340 0.002 0.000 0.264 275 L C 1.082 178.150 176.870 0.331 0.000 1.061 275 L CA -1.470 53.492 54.840 0.203 0.000 0.799 275 L CB 0.853 42.975 42.059 0.105 0.000 1.240 275 L HN 0.235 nan 8.230 nan 0.000 0.461 276 L N 0.783 122.184 121.223 0.296 0.000 2.490 276 L HA 0.155 4.496 4.340 0.002 0.000 0.274 276 L C -0.703 176.334 176.870 0.278 0.000 1.201 276 L CA 0.754 55.781 54.840 0.312 0.000 0.869 276 L CB -0.052 42.198 42.059 0.317 0.000 1.123 276 L HN 0.373 nan 8.230 nan 0.000 0.484 277 H N 3.009 122.158 119.070 0.131 0.000 2.821 277 H HA 0.780 5.337 4.556 0.001 0.000 0.373 277 H C -0.832 174.556 175.328 0.100 0.000 1.165 277 H CA -0.158 55.990 56.048 0.168 0.000 1.154 277 H CB 1.951 31.778 29.762 0.108 0.000 1.765 277 H HN 0.568 nan 8.280 nan 0.000 0.549 278 V N -0.629 119.409 119.914 0.207 0.000 3.114 278 V HA 0.591 4.712 4.120 0.002 0.000 0.308 278 V C -1.012 175.045 176.094 -0.062 0.000 1.168 278 V CA -0.983 61.296 62.300 -0.035 0.000 1.015 278 V CB 2.053 33.709 31.823 -0.278 0.000 1.050 278 V HN 0.475 nan 8.190 nan 0.000 0.433 279 V N 3.948 123.805 119.914 -0.094 0.000 2.304 279 V HA 0.367 4.488 4.120 0.002 0.000 0.262 279 V C -1.765 174.240 176.094 -0.149 0.000 1.061 279 V CA -1.215 61.027 62.300 -0.097 0.000 0.872 279 V CB 1.256 33.023 31.823 -0.094 0.000 1.077 279 V HN 0.918 nan 8.190 nan 0.000 0.480 280 P HA 0.175 nan 4.420 nan 0.000 0.237 280 P C -0.326 176.895 177.300 -0.132 0.000 1.701 280 P CA 0.456 63.422 63.100 -0.224 0.000 0.955 280 P CB -0.303 31.222 31.700 -0.291 0.000 1.937 281 I N 2.612 123.109 120.570 -0.122 0.000 2.603 281 I HA 0.184 4.355 4.170 0.002 0.000 0.276 281 I C -1.511 174.521 176.117 -0.143 0.000 1.133 281 I CA -2.171 59.065 61.300 -0.107 0.000 1.070 281 I CB 2.534 40.471 38.000 -0.105 0.000 1.215 281 I HN -0.173 nan 8.210 nan 0.000 0.487 282 P HA -0.211 nan 4.420 nan 0.000 0.219 282 P C 0.874 177.985 177.300 -0.315 0.000 1.146 282 P CA 1.506 64.366 63.100 -0.400 0.000 0.808 282 P CB 0.198 31.470 31.700 -0.713 0.000 0.779 283 E N 0.004 120.104 120.200 -0.168 0.000 2.502 283 E HA 0.056 4.407 4.350 0.002 0.000 0.194 283 E C 1.679 178.251 176.600 -0.047 0.000 1.062 283 E CA 0.443 56.830 56.400 -0.021 0.000 0.867 283 E CB -0.750 28.966 29.700 0.028 0.000 0.888 283 E HN 0.132 nan 8.360 nan 0.000 0.510 284 A N 1.495 124.255 122.820 -0.101 0.000 2.024 284 A HA -0.167 4.154 4.320 0.002 0.000 0.220 284 A C 2.176 179.697 177.584 -0.104 0.000 1.164 284 A CA 1.679 53.648 52.037 -0.114 0.000 0.643 284 A CB -0.538 18.374 19.000 -0.147 0.000 0.806 284 A HN 0.306 nan 8.150 nan 0.000 0.451 285 M N 0.355 119.872 119.600 -0.139 0.000 2.267 285 M HA -0.089 4.392 4.480 0.002 0.000 0.263 285 M C 2.005 178.088 176.300 -0.361 0.000 1.063 285 M CA 1.557 56.714 55.300 -0.238 0.000 1.090 285 M CB -0.625 31.827 32.600 -0.247 0.000 1.392 285 M HN 0.385 nan 8.290 nan 0.000 0.422 286 A N -1.016 121.607 122.820 -0.328 0.000 1.933 286 A HA -0.221 4.100 4.320 0.002 0.000 0.218 286 A C 2.189 179.663 177.584 -0.184 0.000 1.175 286 A CA 1.793 53.579 52.037 -0.418 0.000 0.628 286 A CB -1.357 17.445 19.000 -0.330 0.000 0.814 286 A HN 0.738 nan 8.150 nan 0.000 0.444 287 Y N 0.384 120.573 120.300 -0.186 0.000 2.200 287 Y HA -0.170 4.381 4.550 0.002 0.000 0.290 287 Y C 2.292 178.281 175.900 0.148 0.000 1.137 287 Y CA 1.852 59.922 58.100 -0.050 0.000 1.163 287 Y CB -0.122 38.281 38.460 -0.096 0.000 0.988 287 Y HN 0.080 nan 8.280 nan 0.000 0.518 288 V N 0.923 121.030 119.914 0.321 0.000 2.332 288 V HA -0.351 3.770 4.120 0.002 0.000 0.248 288 V C 2.348 178.578 176.094 0.228 0.000 1.055 288 V CA 2.108 64.566 62.300 0.262 0.000 1.038 288 V CB -0.767 31.043 31.823 -0.021 0.000 0.651 288 V HN 0.470 nan 8.190 nan 0.000 0.450 289 L N -0.890 120.289 121.223 -0.072 0.000 2.093 289 L HA -0.132 4.209 4.340 0.002 0.000 0.208 289 L C 2.259 179.316 176.870 0.310 0.000 1.085 289 L CA 1.373 56.154 54.840 -0.098 0.000 0.755 289 L CB -0.419 41.180 42.059 -0.767 0.000 0.904 289 L HN 0.304 nan 8.230 nan 0.000 0.435 290 L N -1.064 120.255 121.223 0.159 0.000 2.375 290 L HA -0.031 4.310 4.340 0.002 0.000 0.215 290 L C 2.612 179.529 176.870 0.079 0.000 1.108 290 L CA 0.011 54.969 54.840 0.197 0.000 0.830 290 L CB -0.289 41.900 42.059 0.217 0.000 0.959 290 L HN 0.157 nan 8.230 nan 0.000 0.457 291 R N 1.588 122.141 120.500 0.089 0.000 2.096 291 R HA -0.162 4.179 4.340 0.002 0.000 0.240 291 R C -0.769 175.397 176.300 -0.223 0.000 1.139 291 R CA 1.928 57.924 56.100 -0.174 0.000 0.952 291 R CB -1.522 28.817 30.300 0.065 0.000 0.854 291 R HN 0.168 nan 8.270 nan 0.000 0.436 292 P HA -0.027 nan 4.420 nan 0.000 0.230 292 P C 0.342 177.498 177.300 -0.239 0.000 1.158 292 P CA 0.984 63.905 63.100 -0.298 0.000 0.769 292 P CB 0.057 31.516 31.700 -0.402 0.000 0.807 293 L N -2.215 118.915 121.223 -0.155 0.000 2.592 293 L HA 0.106 4.447 4.340 0.002 0.000 0.227 293 L C 1.129 177.905 176.870 -0.156 0.000 1.127 293 L CA -0.091 54.672 54.840 -0.128 0.000 0.884 293 L CB -0.393 41.644 42.059 -0.036 0.000 1.065 293 L HN -0.023 nan 8.230 nan 0.000 0.457 294 L N 0.481 121.569 121.223 -0.226 0.000 2.475 294 L HA 0.016 4.357 4.340 0.002 0.000 0.250 294 L C 1.274 178.059 176.870 -0.142 0.000 1.224 294 L CA -0.191 54.512 54.840 -0.229 0.000 0.821 294 L CB 0.278 42.121 42.059 -0.359 0.000 1.141 294 L HN 0.165 nan 8.230 nan 0.000 0.494 295 D N -1.273 119.063 120.400 -0.108 0.000 2.363 295 D HA -0.142 4.499 4.640 0.002 0.000 0.226 295 D C 0.588 176.864 176.300 -0.040 0.000 1.020 295 D CA 0.231 54.191 54.000 -0.067 0.000 0.892 295 D CB -0.248 40.520 40.800 -0.052 0.000 0.900 295 D HN 0.560 nan 8.370 nan 0.000 0.531 296 D N 0.215 120.601 120.400 -0.023 0.000 2.501 296 D HA 0.047 4.688 4.640 0.002 0.000 0.226 296 D C -0.325 176.045 176.300 0.117 0.000 1.198 296 D CA -0.527 53.496 54.000 0.037 0.000 0.830 296 D CB 0.036 40.862 40.800 0.043 0.000 1.014 296 D HN 0.018 nan 8.370 nan 0.000 0.496 297 V N 1.328 121.254 119.914 0.021 0.000 2.417 297 V HA 0.361 4.482 4.120 0.002 0.000 0.291 297 V C -2.123 173.930 176.094 -0.068 0.000 1.024 297 V CA -1.639 60.634 62.300 -0.045 0.000 0.861 297 V CB 1.621 33.307 31.823 -0.228 0.000 0.985 297 V HN -0.054 nan 8.190 nan 0.000 0.436 298 P HA 0.107 nan 4.420 nan 0.000 0.267 298 P C 1.022 178.259 177.300 -0.106 0.000 1.200 298 P CA 0.013 63.082 63.100 -0.053 0.000 0.772 298 P CB 0.697 32.383 31.700 -0.024 0.000 0.855 299 E N 1.218 121.363 120.200 -0.092 0.000 2.086 299 E HA -0.263 4.087 4.350 0.002 0.000 0.205 299 E C 0.886 177.401 176.600 -0.143 0.000 1.027 299 E CA 1.856 58.190 56.400 -0.110 0.000 0.830 299 E CB -0.175 29.472 29.700 -0.089 0.000 0.751 299 E HN 0.545 nan 8.360 nan 0.000 0.456 300 D N 0.162 120.481 120.400 -0.135 0.000 2.249 300 D HA -0.023 4.618 4.640 0.002 0.000 0.205 300 D C 0.715 176.909 176.300 -0.177 0.000 0.962 300 D CA 0.385 54.288 54.000 -0.161 0.000 0.860 300 D CB -0.150 40.564 40.800 -0.143 0.000 0.955 300 D HN 0.171 nan 8.370 nan 0.000 0.505 301 E N 0.371 120.470 120.200 -0.169 0.000 2.390 301 E HA 0.195 4.546 4.350 0.002 0.000 0.261 301 E C -0.111 176.291 176.600 -0.328 0.000 1.076 301 E CA -0.108 56.171 56.400 -0.202 0.000 0.905 301 E CB 0.626 30.226 29.700 -0.166 0.000 0.984 301 E HN 0.009 nan 8.360 nan 0.000 0.427 302 L N 4.116 125.117 121.223 -0.371 0.000 2.913 302 L HA 0.209 4.550 4.340 0.002 0.000 0.283 302 L C -0.658 175.893 176.870 -0.532 0.000 1.336 302 L CA -0.648 53.879 54.840 -0.522 0.000 0.815 302 L CB 0.350 42.063 42.059 -0.576 0.000 1.188 302 L HN 0.780 nan 8.230 nan 0.000 0.551 303 C N 0.729 119.551 119.300 -0.797 0.000 4.028 303 C HA -0.178 4.283 4.460 0.002 0.000 0.300 303 C C 1.683 176.411 174.990 -0.436 0.000 1.399 303 C CA 0.659 58.939 59.018 -1.231 0.000 2.051 303 C CB -2.469 24.584 27.740 -1.144 0.000 1.318 303 C HN 1.097 nan 8.230 nan 0.000 0.696 304 G N -2.359 106.337 108.800 -0.173 0.000 2.258 304 G HA2 -0.167 3.794 3.960 0.002 0.000 0.233 304 G HA3 -0.167 3.794 3.960 0.002 0.000 0.233 304 G C 0.092 175.011 174.900 0.032 0.000 1.006 304 G CA 0.033 45.157 45.100 0.039 0.000 0.620 304 G HN 1.291 nan 8.290 nan 0.000 0.511 305 V N 1.761 121.667 119.914 -0.014 0.000 2.599 305 V HA 0.465 4.585 4.120 0.002 0.000 0.300 305 V C 0.818 176.925 176.094 0.021 0.000 1.034 305 V CA 1.063 63.381 62.300 0.029 0.000 1.115 305 V CB 0.991 32.817 31.823 0.005 0.000 0.934 305 V HN 1.515 nan 8.190 nan 0.000 0.485 306 A N 6.906 129.752 122.820 0.042 0.000 2.539 306 A HA 0.861 5.182 4.320 0.002 0.000 0.296 306 A C -2.958 174.621 177.584 -0.008 0.000 1.073 306 A CA -1.807 50.240 52.037 0.016 0.000 0.700 306 A CB 1.706 20.721 19.000 0.025 0.000 1.296 306 A HN 0.643 nan 8.150 nan 0.000 0.405 307 P HA 0.322 nan 4.420 nan 0.000 0.265 307 P C 0.992 178.281 177.300 -0.019 0.000 1.193 307 P CA 2.002 65.042 63.100 -0.101 0.000 0.765 307 P CB 0.620 32.170 31.700 -0.250 0.000 0.823 308 G N 1.467 110.284 108.800 0.028 0.000 2.168 308 G HA2 -0.237 3.724 3.960 0.002 0.000 0.257 308 G HA3 -0.237 3.724 3.960 0.002 0.000 0.257 308 G C 0.163 175.088 174.900 0.042 0.000 0.997 308 G CA -0.147 44.977 45.100 0.039 0.000 0.708 308 G HN 0.522 nan 8.290 nan 0.000 0.520 309 R N -0.559 119.970 120.500 0.049 0.000 2.807 309 R HA 0.634 4.975 4.340 0.002 0.000 0.276 309 R C 0.695 177.037 176.300 0.070 0.000 0.979 309 R CA -0.244 55.885 56.100 0.048 0.000 0.928 309 R CB 1.515 31.839 30.300 0.040 0.000 1.191 309 R HN 0.669 nan 8.270 nan 0.000 0.471 310 V N -0.178 119.770 119.914 0.056 0.000 2.963 310 V HA 0.229 4.349 4.120 0.002 0.000 0.306 310 V C 0.753 176.920 176.094 0.123 0.000 1.077 310 V CA -0.693 61.664 62.300 0.096 0.000 1.124 310 V CB 0.404 32.257 31.823 0.051 0.000 0.987 310 V HN 0.676 nan 8.190 nan 0.000 0.487 311 L N 6.199 127.521 121.223 0.164 0.000 2.433 311 L HA 0.398 4.739 4.340 0.002 0.000 0.275 311 L C -1.959 175.012 176.870 0.169 0.000 1.128 311 L CA -1.331 53.611 54.840 0.171 0.000 0.875 311 L CB 1.126 43.285 42.059 0.166 0.000 1.171 311 L HN 0.680 nan 8.230 nan 0.000 0.463 312 P HA 0.212 nan 4.420 nan 0.000 0.286 312 P C -1.317 176.093 177.300 0.183 0.000 1.261 312 P CA -0.396 62.807 63.100 0.173 0.000 0.821 312 P CB 2.189 33.990 31.700 0.168 0.000 1.013 313 V N 2.356 122.358 119.914 0.147 0.000 2.487 313 V HA 0.495 4.616 4.120 0.002 0.000 0.298 313 V C 0.385 176.650 176.094 0.285 0.000 1.028 313 V CA -0.165 62.206 62.300 0.118 0.000 0.860 313 V CB 1.571 33.338 31.823 -0.093 0.000 0.991 313 V HN 0.862 nan 8.190 nan 0.000 0.427 314 S N 2.096 118.113 115.700 0.529 0.000 2.661 314 S HA 0.494 4.965 4.470 0.002 0.000 0.285 314 S C 0.624 175.365 174.600 0.234 0.000 1.138 314 S CA -0.342 58.038 58.200 0.301 0.000 0.855 314 S CB 2.094 65.452 63.200 0.264 0.000 1.136 314 S HN 0.753 nan 8.310 nan 0.000 0.484 315 E N 0.273 120.537 120.200 0.106 0.000 2.152 315 E HA -0.198 4.153 4.350 0.002 0.000 0.192 315 E C 1.871 178.460 176.600 -0.018 0.000 0.983 315 E CA 1.097 57.528 56.400 0.053 0.000 0.818 315 E CB -0.206 29.503 29.700 0.016 0.000 0.758 315 E HN 0.729 nan 8.360 nan 0.000 0.467 316 Q N -0.544 119.195 119.800 -0.102 0.000 2.061 316 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 316 Q C 1.291 176.994 176.000 -0.495 0.000 0.984 316 Q CA 2.193 57.782 55.803 -0.357 0.000 0.846 316 Q CB -0.133 28.302 28.738 -0.505 0.000 0.902 316 Q HN 0.464 nan 8.270 nan 0.000 0.421 317 W N -1.601 119.617 121.300 -0.136 0.000 2.808 317 W HA 0.132 4.793 4.660 0.002 0.000 0.266 317 W C 0.278 176.559 176.519 -0.398 0.000 1.247 317 W CA -0.124 57.003 57.345 -0.363 0.000 1.440 317 W CB 0.608 29.699 29.460 -0.614 0.000 1.040 317 W HN 0.214 nan 8.180 nan 0.000 0.606 318 H N -0.699 118.611 119.070 0.401 0.000 2.471 318 H HA 0.165 4.722 4.556 0.001 0.000 0.234 318 H C -1.810 173.611 175.328 0.156 0.000 1.388 318 H CA -1.661 54.619 56.048 0.386 0.000 1.198 318 H CB -0.129 29.811 29.762 0.296 0.000 1.714 318 H HN -0.182 nan 8.280 nan 0.000 0.536 319 P HA -0.242 nan 4.420 nan 0.000 0.216 319 P C 1.701 179.034 177.300 0.056 0.000 1.153 319 P CA 0.842 64.007 63.100 0.109 0.000 0.858 319 P CB 0.649 32.404 31.700 0.090 0.000 0.789 320 L N -0.733 120.517 121.223 0.044 0.000 2.079 320 L HA -0.126 4.215 4.340 0.002 0.000 0.210 320 L C 2.545 179.318 176.870 -0.162 0.000 1.081 320 L CA 1.660 56.461 54.840 -0.066 0.000 0.752 320 L CB -1.267 40.737 42.059 -0.092 0.000 0.896 320 L HN -0.154 nan 8.230 nan 0.000 0.433 321 L N -1.689 119.391 121.223 -0.239 0.000 2.068 321 L HA -0.130 4.211 4.340 0.002 0.000 0.204 321 L C 2.469 179.291 176.870 -0.080 0.000 1.076 321 L CA 0.430 55.142 54.840 -0.212 0.000 0.753 321 L CB -0.650 41.247 42.059 -0.271 0.000 0.910 321 L HN 0.168 nan 8.230 nan 0.000 0.439 322 I N 1.218 121.781 120.570 -0.013 0.000 2.194 322 I HA -0.289 3.882 4.170 0.002 0.000 0.246 322 I C 2.572 178.695 176.117 0.010 0.000 1.093 322 I CA 1.738 63.047 61.300 0.016 0.000 1.355 322 I CB -0.960 37.070 38.000 0.050 0.000 1.046 322 I HN 0.532 nan 8.210 nan 0.000 0.413 323 E N 1.153 121.354 120.200 0.003 0.000 2.472 323 E HA -0.085 4.266 4.350 0.002 0.000 0.200 323 E C 1.642 178.246 176.600 0.007 0.000 1.046 323 E CA 1.013 57.419 56.400 0.009 0.000 0.871 323 E CB -0.086 29.618 29.700 0.007 0.000 0.806 323 E HN 0.423 nan 8.360 nan 0.000 0.533 324 A N 1.061 123.875 122.820 -0.010 0.000 2.348 324 A HA 0.251 4.572 4.320 0.002 0.000 0.224 324 A C 0.889 178.482 177.584 0.015 0.000 1.227 324 A CA -0.477 51.553 52.037 -0.012 0.000 0.885 324 A CB -0.002 18.967 19.000 -0.052 0.000 0.933 324 A HN 0.188 nan 8.150 nan 0.000 0.506 325 L N 1.587 122.836 121.223 0.043 0.000 2.540 325 L HA 0.088 4.429 4.340 0.002 0.000 0.276 325 L C -0.264 176.715 176.870 0.181 0.000 1.212 325 L CA 0.514 55.418 54.840 0.106 0.000 0.893 325 L CB 0.570 42.696 42.059 0.112 0.000 1.138 325 L HN 0.136 nan 8.230 nan 0.000 0.491 326 T N 2.233 116.906 114.554 0.198 0.000 2.881 326 T HA 0.160 4.511 4.350 0.002 0.000 0.291 326 T C -0.186 174.612 174.700 0.164 0.000 0.990 326 T CA -0.488 61.725 62.100 0.188 0.000 0.976 326 T CB 1.673 70.632 68.868 0.152 0.000 0.970 326 T HN 0.602 nan 8.240 nan 0.000 0.438 327 S N 2.985 118.538 115.700 -0.246 0.000 2.579 327 S HA 0.368 4.838 4.470 0.002 0.000 0.275 327 S C 0.741 175.196 174.600 -0.242 0.000 1.345 327 S CA -0.841 56.968 58.200 -0.651 0.000 1.031 327 S CB -0.238 62.533 63.200 -0.715 0.000 0.892 327 S HN 0.605 nan 8.310 nan 0.000 0.529 328 I N 2.146 122.438 120.570 -0.463 0.000 2.938 328 I HA 0.432 4.603 4.170 0.002 0.000 0.285 328 I C -1.970 173.852 176.117 -0.493 0.000 1.182 328 I CA -1.926 58.804 61.300 -0.949 0.000 1.388 328 I CB -0.024 37.464 38.000 -0.853 0.000 1.390 328 I HN 0.450 nan 8.210 nan 0.000 0.600 329 P HA 0.101 nan 4.420 nan 0.000 0.279 329 P C -0.964 176.249 177.300 -0.145 0.000 1.282 329 P CA -0.643 62.340 63.100 -0.195 0.000 0.788 329 P CB 0.601 32.223 31.700 -0.129 0.000 1.139 330 K N 0.363 120.720 120.400 -0.072 0.000 2.436 330 K HA 0.170 4.491 4.320 0.002 0.000 0.275 330 K C -0.632 175.950 176.600 -0.030 0.000 0.999 330 K CA 0.125 56.391 56.287 -0.035 0.000 0.980 330 K CB -0.197 32.296 32.500 -0.011 0.000 0.919 330 K HN 0.357 nan 8.250 nan 0.000 0.484 331 L N 2.778 124.001 121.223 -0.000 0.000 2.354 331 L HA 0.418 4.759 4.340 0.002 0.000 0.264 331 L C -0.746 176.150 176.870 0.044 0.000 1.008 331 L CA -1.143 53.710 54.840 0.022 0.000 0.819 331 L CB 2.170 44.261 42.059 0.054 0.000 1.339 331 L HN 0.647 nan 8.230 nan 0.000 0.420 332 E N 0.711 120.940 120.200 0.049 0.000 2.207 332 E HA 0.591 4.942 4.350 0.002 0.000 0.270 332 E C -0.448 176.189 176.600 0.062 0.000 0.927 332 E CA -0.603 55.824 56.400 0.045 0.000 0.799 332 E CB 1.839 31.558 29.700 0.033 0.000 1.172 332 E HN 0.618 nan 8.360 nan 0.000 0.404 333 A N 1.379 124.225 122.820 0.044 0.000 2.565 333 A HA 0.403 4.724 4.320 0.002 0.000 0.237 333 A C 1.282 178.904 177.584 0.064 0.000 1.053 333 A CA 1.084 53.147 52.037 0.045 0.000 0.755 333 A CB -0.686 18.309 19.000 -0.008 0.000 0.980 333 A HN 0.897 nan 8.150 nan 0.000 0.506 334 G N 1.942 110.815 108.800 0.121 0.000 2.259 334 G HA2 -0.165 3.796 3.960 0.002 0.000 0.217 334 G HA3 -0.165 3.796 3.960 0.002 0.000 0.217 334 G C -0.025 175.020 174.900 0.240 0.000 1.001 334 G CA 0.238 45.447 45.100 0.182 0.000 0.627 334 G HN 0.793 nan 8.290 nan 0.000 0.501 335 D N 1.134 121.648 120.400 0.189 0.000 2.344 335 D HA 0.585 5.226 4.640 0.002 0.000 0.244 335 D C 0.698 177.139 176.300 0.236 0.000 1.134 335 D CA 0.948 55.059 54.000 0.185 0.000 0.930 335 D CB 1.515 42.381 40.800 0.110 0.000 1.175 335 D HN 0.669 nan 8.370 nan 0.000 0.437 336 S N -1.123 114.717 115.700 0.233 0.000 2.548 336 S HA 0.721 5.192 4.470 0.002 0.000 0.286 336 S C -0.551 174.030 174.600 -0.032 0.000 1.098 336 S CA -0.903 57.394 58.200 0.162 0.000 0.930 336 S CB 1.551 65.067 63.200 0.528 0.000 1.070 336 S HN 0.327 nan 8.310 nan 0.000 0.480 337 V N -1.001 118.618 119.914 -0.491 0.000 2.735 337 V HA 0.920 5.041 4.120 0.002 0.000 0.310 337 V C -1.691 174.125 176.094 -0.463 0.000 1.061 337 V CA -0.841 61.253 62.300 -0.344 0.000 0.913 337 V CB 0.749 32.185 31.823 -0.645 0.000 1.005 337 V HN 1.000 nan 8.190 nan 0.000 0.428 338 W N 2.743 124.236 121.300 0.322 0.000 3.033 338 W HA 0.842 5.503 4.660 0.001 0.000 0.336 338 W C -1.226 175.682 176.519 0.649 0.000 1.173 338 W CA -0.442 57.088 57.345 0.308 0.000 1.185 338 W CB 1.745 31.237 29.460 0.053 0.000 1.425 338 W HN 0.984 nan 8.180 nan 0.000 0.536 339 W N 1.419 123.071 121.300 0.588 0.000 3.274 339 W HA 0.457 5.118 4.660 0.001 0.000 0.327 339 W C -0.599 176.134 176.519 0.357 0.000 1.172 339 W CA -1.202 56.394 57.345 0.417 0.000 1.217 339 W CB 0.420 29.949 29.460 0.115 0.000 1.376 339 W HN 0.501 nan 8.180 nan 0.000 0.507 340 H N 2.914 122.081 119.070 0.163 0.000 3.038 340 H HA -0.084 4.472 4.556 0.001 0.000 0.338 340 H C 1.603 176.858 175.328 -0.121 0.000 1.041 340 H CA 1.681 57.515 56.048 -0.357 0.000 1.394 340 H CB 1.292 30.748 29.762 -0.509 0.000 1.357 340 H HN 1.007 nan 8.280 nan 0.000 0.600 341 C N 2.890 121.981 119.300 -0.349 0.000 2.401 341 C HA -0.098 4.363 4.460 0.002 0.000 0.286 341 C C 1.519 176.620 174.990 0.186 0.000 1.332 341 C CA 0.811 59.767 59.018 -0.103 0.000 1.795 341 C CB -0.409 27.202 27.740 -0.215 0.000 1.922 341 C HN 0.711 nan 8.230 nan 0.000 0.520 342 D N 0.488 121.155 120.400 0.444 0.000 2.349 342 D HA 0.199 4.839 4.640 0.002 0.000 0.214 342 D C 0.598 177.014 176.300 0.193 0.000 1.063 342 D CA 0.182 54.365 54.000 0.305 0.000 0.847 342 D CB 0.243 41.213 40.800 0.283 0.000 0.933 342 D HN 0.373 nan 8.370 nan 0.000 0.513 343 V N 2.127 122.202 119.914 0.267 0.000 2.521 343 V HA 0.030 4.151 4.120 0.002 0.000 0.286 343 V C 0.879 177.106 176.094 0.222 0.000 1.034 343 V CA -0.344 62.068 62.300 0.187 0.000 1.045 343 V CB 0.777 32.739 31.823 0.231 0.000 0.974 343 V HN 0.007 nan 8.190 nan 0.000 0.480 344 I N 7.215 127.820 120.570 0.058 0.000 2.556 344 I HA 0.259 4.430 4.170 0.002 0.000 0.284 344 I C 0.416 176.518 176.117 -0.025 0.000 1.114 344 I CA 0.306 61.596 61.300 -0.017 0.000 1.418 344 I CB 0.043 37.992 38.000 -0.086 0.000 1.394 344 I HN 0.787 nan 8.210 nan 0.000 0.552 345 H N 3.520 122.425 119.070 -0.274 0.000 2.985 345 H HA 0.796 5.353 4.556 0.001 0.000 0.360 345 H C -1.162 174.059 175.328 -0.179 0.000 1.221 345 H CA -1.068 54.801 56.048 -0.298 0.000 1.121 345 H CB 1.635 31.051 29.762 -0.577 0.000 1.854 345 H HN 0.543 nan 8.280 nan 0.000 0.551 346 S N 0.075 115.784 115.700 0.014 0.000 2.656 346 S HA 0.622 5.093 4.470 0.002 0.000 0.273 346 S C -1.461 173.242 174.600 0.171 0.000 1.168 346 S CA -0.774 57.474 58.200 0.079 0.000 0.817 346 S CB 1.775 64.989 63.200 0.022 0.000 1.146 346 S HN 0.484 nan 8.310 nan 0.000 0.475 347 V N 1.504 121.509 119.914 0.153 0.000 2.409 347 V HA 0.752 4.873 4.120 0.002 0.000 0.290 347 V C 0.618 176.756 176.094 0.073 0.000 1.017 347 V CA -0.365 62.038 62.300 0.172 0.000 0.841 347 V CB 0.774 32.711 31.823 0.190 0.000 1.003 347 V HN 1.284 nan 8.190 nan 0.000 0.426 348 A N 8.412 131.250 122.820 0.030 0.000 2.466 348 A HA 0.583 4.904 4.320 0.002 0.000 0.238 348 A C -1.946 175.648 177.584 0.017 0.000 1.074 348 A CA -0.667 51.337 52.037 -0.056 0.000 0.774 348 A CB -0.072 18.880 19.000 -0.081 0.000 1.015 348 A HN 0.615 nan 8.150 nan 0.000 0.498 349 P HA 0.408 nan 4.420 nan 0.000 0.276 349 P C -0.745 176.565 177.300 0.018 0.000 1.252 349 P CA -0.139 62.968 63.100 0.012 0.000 0.802 349 P CB 1.341 33.042 31.700 0.003 0.000 1.035 350 V N -0.241 119.680 119.914 0.012 0.000 3.048 350 V HA 0.378 4.498 4.120 0.002 0.000 0.303 350 V C -1.320 174.771 176.094 -0.005 0.000 1.214 350 V CA -0.721 61.584 62.300 0.008 0.000 0.984 350 V CB 2.060 33.888 31.823 0.008 0.000 1.054 350 V HN 0.697 nan 8.190 nan 0.000 0.430 351 E N 4.704 124.900 120.200 -0.007 0.000 2.191 351 E HA 0.413 4.764 4.350 0.002 0.000 0.263 351 E C -0.181 176.405 176.600 -0.023 0.000 0.881 351 E CA -0.533 55.859 56.400 -0.014 0.000 0.757 351 E CB 1.014 30.709 29.700 -0.009 0.000 1.147 351 E HN 0.872 nan 8.360 nan 0.000 0.414 352 N N 3.555 122.234 118.700 -0.034 0.000 2.708 352 N HA -0.248 4.493 4.740 0.002 0.000 0.255 352 N C -0.839 174.639 175.510 -0.054 0.000 1.046 352 N CA 0.919 53.941 53.050 -0.046 0.000 0.715 352 N CB -0.783 37.683 38.487 -0.036 0.000 0.895 352 N HN 0.752 nan 8.380 nan 0.000 0.545 353 Q N 0.505 120.266 119.800 -0.065 0.000 2.304 353 Q HA -0.094 4.247 4.340 0.002 0.000 0.315 353 Q C -0.448 175.499 176.000 -0.088 0.000 1.075 353 Q CA 0.678 56.439 55.803 -0.070 0.000 0.988 353 Q CB 0.424 29.110 28.738 -0.087 0.000 1.146 353 Q HN 0.443 nan 8.270 nan 0.000 0.383 354 Q N 2.258 122.024 119.800 -0.057 0.000 2.241 354 Q HA 0.494 4.835 4.340 0.002 0.000 0.254 354 Q C 0.158 176.131 176.000 -0.045 0.000 0.917 354 Q CA 0.201 55.973 55.803 -0.051 0.000 0.919 354 Q CB 1.770 30.496 28.738 -0.020 0.000 1.237 354 Q HN 1.013 nan 8.270 nan 0.000 0.434 355 G N 1.463 110.232 108.800 -0.053 0.000 2.750 355 G HA2 -0.261 3.700 3.960 0.002 0.000 0.228 355 G HA3 -0.261 3.700 3.960 0.002 0.000 0.228 355 G C -1.342 173.520 174.900 -0.063 0.000 1.367 355 G CA -0.637 44.476 45.100 0.022 0.000 0.871 355 G HN 0.581 nan 8.290 nan 0.000 0.560 356 W N -0.679 120.610 121.300 -0.017 0.000 2.497 356 W HA 0.617 5.278 4.660 0.001 0.000 0.359 356 W C 0.784 177.278 176.519 -0.043 0.000 1.131 356 W CA 0.315 57.643 57.345 -0.028 0.000 1.280 356 W CB 2.020 31.462 29.460 -0.030 0.000 1.319 356 W HN 1.167 nan 8.180 nan 0.000 0.626 357 G N 2.197 111.110 108.800 0.188 0.000 4.566 357 G HA2 0.192 4.153 3.960 0.002 0.000 0.307 357 G HA3 0.192 4.153 3.960 0.002 0.000 0.307 357 G C -1.142 173.749 174.900 -0.015 0.000 1.383 357 G CA -0.629 44.494 45.100 0.038 0.000 0.910 357 G HN 0.284 nan 8.290 nan 0.000 0.538 358 N N 0.958 119.654 118.700 -0.007 0.000 2.419 358 N HA 0.613 5.354 4.740 0.002 0.000 0.277 358 N C -0.168 175.190 175.510 -0.253 0.000 1.006 358 N CA -0.429 52.570 53.050 -0.084 0.000 0.923 358 N CB 2.626 41.100 38.487 -0.021 0.000 1.140 358 N HN 0.433 nan 8.380 nan 0.000 0.488 359 V N -0.618 119.052 119.914 -0.406 0.000 3.007 359 V HA 0.649 4.770 4.120 0.002 0.000 0.311 359 V C -0.658 175.109 176.094 -0.546 0.000 1.120 359 V CA -1.067 60.867 62.300 -0.609 0.000 0.980 359 V CB 2.427 33.449 31.823 -1.335 0.000 1.033 359 V HN 0.613 nan 8.190 nan 0.000 0.429 360 M N 4.161 123.526 119.600 -0.393 0.000 2.125 360 M HA 0.586 5.067 4.480 0.002 0.000 0.321 360 M C -1.906 174.271 176.300 -0.205 0.000 0.983 360 M CA -0.564 54.566 55.300 -0.283 0.000 0.934 360 M CB 1.319 33.799 32.600 -0.200 0.000 1.542 360 M HN 0.830 nan 8.290 nan 0.000 0.424 361 Y N 6.011 126.309 120.300 -0.004 0.000 2.436 361 Y HA 0.440 4.991 4.550 0.002 0.000 0.336 361 Y C -0.200 175.739 175.900 0.066 0.000 1.049 361 Y CA -0.046 58.109 58.100 0.092 0.000 1.294 361 Y CB 0.287 38.820 38.460 0.121 0.000 1.179 361 Y HN 0.510 nan 8.280 nan 0.000 0.520 362 I N 6.498 127.172 120.570 0.174 0.000 2.563 362 I HA 0.272 4.443 4.170 0.002 0.000 0.285 362 I C -2.555 173.638 176.117 0.128 0.000 1.123 362 I CA -1.987 59.409 61.300 0.160 0.000 1.059 362 I CB 2.442 40.528 38.000 0.144 0.000 1.229 362 I HN 0.373 nan 8.210 nan 0.000 0.442 363 P HA 0.528 nan 4.420 nan 0.000 0.310 363 P C -1.166 176.325 177.300 0.317 0.000 1.309 363 P CA -0.679 62.532 63.100 0.185 0.000 0.769 363 P CB 1.793 33.476 31.700 -0.028 0.000 1.327 364 A N -0.403 122.539 122.820 0.204 0.000 2.323 364 A HA 0.659 4.980 4.320 0.002 0.000 0.305 364 A C -0.492 176.986 177.584 -0.177 0.000 1.275 364 A CA -0.673 51.395 52.037 0.052 0.000 0.804 364 A CB 0.013 19.036 19.000 0.037 0.000 1.152 364 A HN 0.517 nan 8.150 nan 0.000 0.487 365 A N 5.156 127.864 122.820 -0.186 0.000 2.483 365 A HA 0.738 5.059 4.320 0.002 0.000 0.308 365 A C -2.801 174.635 177.584 -0.246 0.000 1.291 365 A CA -1.596 50.258 52.037 -0.305 0.000 0.774 365 A CB 0.563 19.442 19.000 -0.202 0.000 1.134 365 A HN 0.556 nan 8.150 nan 0.000 0.471 366 P HA 0.102 nan 4.420 nan 0.000 0.268 366 P C -0.020 177.200 177.300 -0.134 0.000 1.205 366 P CA -0.126 62.763 63.100 -0.351 0.000 0.771 366 P CB 0.513 31.672 31.700 -0.901 0.000 0.858 367 M N 4.579 124.152 119.600 -0.044 0.000 2.248 367 M HA 0.166 4.647 4.480 0.002 0.000 0.345 367 M C -0.147 176.194 176.300 0.068 0.000 1.243 367 M CA 0.630 55.935 55.300 0.009 0.000 1.090 367 M CB -1.103 31.495 32.600 -0.003 0.000 1.683 367 M HN 0.670 nan 8.290 nan 0.000 0.450 368 C N 1.772 121.110 119.300 0.063 0.000 3.275 368 C HA 0.389 4.850 4.460 0.002 0.000 0.340 368 C C 1.253 176.271 174.990 0.047 0.000 1.366 368 C CA -0.751 58.314 59.018 0.079 0.000 1.227 368 C CB 0.947 28.764 27.740 0.128 0.000 1.512 368 C HN 1.019 nan 8.230 nan 0.000 0.461 369 E N 1.246 121.468 120.200 0.037 0.000 2.086 369 E HA -0.320 4.031 4.350 0.002 0.000 0.200 369 E C 1.952 178.578 176.600 0.044 0.000 1.012 369 E CA 2.264 58.684 56.400 0.033 0.000 0.812 369 E CB -0.121 29.594 29.700 0.025 0.000 0.743 369 E HN 0.696 nan 8.360 nan 0.000 0.453 370 K N -0.018 120.410 120.400 0.048 0.000 2.032 370 K HA -0.182 4.139 4.320 0.002 0.000 0.209 370 K C 1.817 178.463 176.600 0.077 0.000 1.048 370 K CA 1.763 58.084 56.287 0.056 0.000 0.927 370 K CB -0.057 32.469 32.500 0.043 0.000 0.712 370 K HN 0.107 nan 8.250 nan 0.000 0.441 371 N N 1.023 119.768 118.700 0.075 0.000 2.331 371 N HA -0.129 4.612 4.740 0.002 0.000 0.180 371 N C 1.587 177.130 175.510 0.056 0.000 1.019 371 N CA 0.583 53.689 53.050 0.093 0.000 0.881 371 N CB -0.210 38.318 38.487 0.068 0.000 0.972 371 N HN 0.178 nan 8.380 nan 0.000 0.435 372 L N 0.875 122.094 121.223 -0.006 0.000 2.093 372 L HA 0.084 4.425 4.340 0.002 0.000 0.208 372 L C 1.988 178.723 176.870 -0.225 0.000 1.085 372 L CA 1.206 55.962 54.840 -0.139 0.000 0.755 372 L CB -0.787 41.217 42.059 -0.091 0.000 0.904 372 L HN 0.095 nan 8.230 nan 0.000 0.435 373 A N -1.318 121.497 122.820 -0.008 0.000 1.902 373 A HA -0.276 4.045 4.320 0.002 0.000 0.217 373 A C 2.272 179.930 177.584 0.124 0.000 1.181 373 A CA 1.819 53.913 52.037 0.095 0.000 0.623 373 A CB -1.124 17.952 19.000 0.127 0.000 0.818 373 A HN 0.596 nan 8.150 nan 0.000 0.443 374 Y N 0.462 120.765 120.300 0.005 0.000 2.314 374 Y HA 0.079 4.630 4.550 0.002 0.000 0.293 374 Y C 2.614 178.526 175.900 0.019 0.000 1.129 374 Y CA 0.536 58.660 58.100 0.039 0.000 1.201 374 Y CB -0.539 37.967 38.460 0.077 0.000 0.999 374 Y HN 0.311 nan 8.280 nan 0.000 0.541 375 A N -0.201 122.586 122.820 -0.055 0.000 1.908 375 A HA -0.249 4.071 4.320 0.002 0.000 0.218 375 A C 1.986 179.477 177.584 -0.154 0.000 1.181 375 A CA 2.071 54.022 52.037 -0.144 0.000 0.627 375 A CB -1.020 17.875 19.000 -0.174 0.000 0.818 375 A HN 0.612 nan 8.150 nan 0.000 0.445 376 H N -0.028 119.021 119.070 -0.036 0.000 2.387 376 H HA -0.046 4.511 4.556 0.001 0.000 0.299 376 H C 1.931 177.206 175.328 -0.088 0.000 1.090 376 H CA 1.630 57.652 56.048 -0.044 0.000 1.332 376 H CB -0.201 29.551 29.762 -0.015 0.000 1.386 376 H HN 0.572 nan 8.280 nan 0.000 0.516 377 K N 0.160 120.542 120.400 -0.031 0.000 2.103 377 K HA -0.034 4.286 4.320 0.002 0.000 0.204 377 K C 2.297 178.772 176.600 -0.208 0.000 1.052 377 K CA 0.826 57.041 56.287 -0.121 0.000 0.945 377 K CB 0.063 32.468 32.500 -0.158 0.000 0.722 377 K HN -0.012 nan 8.250 nan 0.000 0.443 378 V N 2.225 121.942 119.914 -0.329 0.000 2.295 378 V HA -0.282 3.839 4.120 0.002 0.000 0.246 378 V C 2.408 178.452 176.094 -0.084 0.000 1.049 378 V CA 1.764 63.941 62.300 -0.206 0.000 1.024 378 V CB -0.415 31.301 31.823 -0.179 0.000 0.648 378 V HN 0.346 nan 8.190 nan 0.000 0.447 379 K N 0.320 120.677 120.400 -0.072 0.000 2.063 379 K HA -0.217 4.104 4.320 0.002 0.000 0.208 379 K C 2.140 178.668 176.600 -0.120 0.000 1.048 379 K CA 1.746 57.992 56.287 -0.068 0.000 0.928 379 K CB -0.333 32.166 32.500 -0.003 0.000 0.713 379 K HN 0.432 nan 8.250 nan 0.000 0.442 380 A N 0.873 123.637 122.820 -0.093 0.000 1.930 380 A HA -0.051 4.269 4.320 0.002 0.000 0.217 380 A C 2.308 179.806 177.584 -0.143 0.000 1.175 380 A CA 1.712 53.689 52.037 -0.099 0.000 0.627 380 A CB -0.709 18.255 19.000 -0.060 0.000 0.815 380 A HN 0.496 nan 8.150 nan 0.000 0.443 381 A N -0.330 122.407 122.820 -0.138 0.000 1.898 381 A HA 0.001 4.322 4.320 0.002 0.000 0.216 381 A C 2.115 179.425 177.584 -0.457 0.000 1.181 381 A CA 1.692 53.656 52.037 -0.121 0.000 0.620 381 A CB -0.647 18.403 19.000 0.084 0.000 0.819 381 A HN 0.742 nan 8.150 nan 0.000 0.442 382 L N 0.320 121.069 121.223 -0.789 0.000 2.012 382 L HA -0.182 4.159 4.340 0.002 0.000 0.210 382 L C 2.178 178.600 176.870 -0.747 0.000 1.073 382 L CA 2.830 56.822 54.840 -1.414 0.000 0.748 382 L CB -0.973 40.567 42.059 -0.865 0.000 0.891 382 L HN 0.597 nan 8.230 nan 0.000 0.431 383 E N -0.645 119.313 120.200 -0.403 0.000 2.130 383 E HA -0.262 4.088 4.350 0.002 0.000 0.196 383 E C 1.953 178.423 176.600 -0.216 0.000 0.998 383 E CA 1.640 57.893 56.400 -0.244 0.000 0.806 383 E CB 0.007 29.613 29.700 -0.156 0.000 0.738 383 E HN 0.554 nan 8.360 nan 0.000 0.459 384 K N -1.669 118.594 120.400 -0.227 0.000 2.323 384 K HA 0.107 4.428 4.320 0.002 0.000 0.197 384 K C 1.010 177.523 176.600 -0.145 0.000 1.043 384 K CA 0.531 56.732 56.287 -0.142 0.000 0.997 384 K CB 0.777 33.223 32.500 -0.090 0.000 0.807 384 K HN 0.269 nan 8.250 nan 0.000 0.497 385 G N 1.442 110.053 108.800 -0.316 0.000 2.136 385 G HA2 -0.281 3.680 3.960 0.002 0.000 0.242 385 G HA3 -0.281 3.680 3.960 0.002 0.000 0.242 385 G C 0.127 175.121 174.900 0.157 0.000 0.989 385 G CA 0.200 45.166 45.100 -0.223 0.000 0.682 385 G HN 0.457 nan 8.290 nan 0.000 0.522 386 A N -0.134 122.762 122.820 0.126 0.000 2.271 386 A HA 0.829 5.150 4.320 0.002 0.000 0.288 386 A C 0.952 178.706 177.584 0.283 0.000 1.094 386 A CA 0.606 52.746 52.037 0.172 0.000 0.828 386 A CB 0.588 19.621 19.000 0.055 0.000 1.091 386 A HN 1.121 nan 8.150 nan 0.000 0.493 387 S N 1.854 117.605 115.700 0.084 0.000 2.562 387 S HA 0.325 4.796 4.470 0.002 0.000 0.281 387 S C -2.268 172.230 174.600 -0.170 0.000 1.333 387 S CA -0.412 57.680 58.200 -0.181 0.000 1.052 387 S CB 0.035 63.209 63.200 -0.044 0.000 0.884 387 S HN 0.537 nan 8.310 nan 0.000 0.506 388 P HA 0.144 nan 4.420 nan 0.000 0.269 388 P C 1.154 178.464 177.300 0.016 0.000 1.215 388 P CA -0.201 62.839 63.100 -0.100 0.000 0.780 388 P CB 0.275 31.897 31.700 -0.130 0.000 0.898 389 G N 1.236 110.084 108.800 0.080 0.000 2.469 389 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 389 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 389 G C 0.827 175.754 174.900 0.045 0.000 1.136 389 G CA 0.677 45.840 45.100 0.104 0.000 0.759 389 G HN 0.427 nan 8.290 nan 0.000 0.562 390 D N -0.461 119.925 120.400 -0.024 0.000 2.371 390 D HA 0.119 4.760 4.640 0.002 0.000 0.221 390 D C 0.114 176.049 176.300 -0.607 0.000 0.986 390 D CA 0.360 54.156 54.000 -0.339 0.000 0.899 390 D CB 0.053 40.557 40.800 -0.493 0.000 0.902 390 D HN 0.264 nan 8.370 nan 0.000 0.530 391 F N -0.641 119.326 119.950 0.029 0.000 2.618 391 F HA 0.420 4.948 4.527 0.002 0.000 0.332 391 F C -1.869 173.960 175.800 0.049 0.000 1.061 391 F CA -2.763 55.269 58.000 0.053 0.000 0.974 391 F CB 0.294 39.345 39.000 0.085 0.000 1.310 391 F HN -0.404 nan 8.300 nan 0.000 0.491 392 P HA 0.040 nan 4.420 nan 0.000 0.266 392 P C -0.689 176.698 177.300 0.144 0.000 1.193 392 P CA -0.192 63.017 63.100 0.182 0.000 0.770 392 P CB 0.436 32.251 31.700 0.191 0.000 0.836 393 R N 2.935 123.483 120.500 0.080 0.000 2.429 393 R HA 0.050 4.391 4.340 0.002 0.000 0.302 393 R C 0.403 176.703 176.300 0.001 0.000 1.268 393 R CA 0.363 56.486 56.100 0.039 0.000 1.090 393 R CB -0.228 30.083 30.300 0.019 0.000 1.102 393 R HN 0.503 nan 8.270 nan 0.000 0.522 394 E N 1.422 121.618 120.200 -0.005 0.000 2.364 394 E HA -0.010 4.341 4.350 0.002 0.000 0.203 394 E C -0.435 175.985 176.600 -0.300 0.000 0.888 394 E CA -0.170 56.128 56.400 -0.169 0.000 0.989 394 E CB 0.589 30.274 29.700 -0.025 0.000 0.985 394 E HN 0.613 nan 8.360 nan 0.000 0.499 395 D N 0.502 120.849 120.400 -0.088 0.000 2.713 395 D HA -0.233 4.408 4.640 0.002 0.000 0.231 395 D C 0.100 176.333 176.300 -0.111 0.000 1.173 395 D CA 0.734 54.704 54.000 -0.049 0.000 0.628 395 D CB -1.297 39.478 40.800 -0.041 0.000 1.033 395 D HN 0.350 nan 8.370 nan 0.000 0.419 396 Y N 0.204 120.476 120.300 -0.048 0.000 2.165 396 Y HA -0.158 4.393 4.550 0.002 0.000 0.286 396 Y C 2.309 177.785 175.900 -0.708 0.000 1.155 396 Y CA 1.638 59.610 58.100 -0.213 0.000 1.164 396 Y CB -0.133 38.226 38.460 -0.169 0.000 0.978 396 Y HN 0.202 nan 8.280 nan 0.000 0.513 397 E N -0.747 119.115 120.200 -0.565 0.000 2.511 397 E HA -0.096 4.255 4.350 0.002 0.000 0.196 397 E C 1.952 178.499 176.600 -0.089 0.000 1.066 397 E CA 0.889 56.919 56.400 -0.617 0.000 0.871 397 E CB -0.228 29.419 29.700 -0.088 0.000 0.863 397 E HN 0.564 nan 8.360 nan 0.000 0.520 398 T N -0.088 114.451 114.554 -0.025 0.000 2.822 398 T HA -0.263 4.088 4.350 0.002 0.000 0.270 398 T C 1.301 176.067 174.700 0.110 0.000 1.064 398 T CA 1.723 63.852 62.100 0.048 0.000 1.131 398 T CB -0.538 68.349 68.868 0.032 0.000 0.858 398 T HN 0.442 nan 8.240 nan 0.000 0.483 399 N N -1.631 117.187 118.700 0.196 0.000 2.238 399 N HA 0.171 4.912 4.740 0.002 0.000 0.235 399 N C -0.715 175.039 175.510 0.407 0.000 1.209 399 N CA -0.918 52.284 53.050 0.254 0.000 0.879 399 N CB 0.308 38.925 38.487 0.217 0.000 1.136 399 N HN 0.202 nan 8.380 nan 0.000 0.517 400 W N 1.806 123.174 121.300 0.114 0.000 2.237 400 W HA 0.420 5.081 4.660 0.002 0.000 0.335 400 W C 0.704 177.303 176.519 0.133 0.000 1.230 400 W CA -0.561 56.842 57.345 0.097 0.000 1.253 400 W CB 0.745 30.244 29.460 0.065 0.000 1.129 400 W HN 0.014 nan 8.180 nan 0.000 0.590 401 E N -0.023 120.347 120.200 0.283 0.000 2.250 401 E HA 0.514 4.865 4.350 0.002 0.000 0.269 401 E C 0.917 177.711 176.600 0.325 0.000 1.018 401 E CA 0.261 56.796 56.400 0.226 0.000 0.873 401 E CB 1.283 31.050 29.700 0.111 0.000 1.134 401 E HN 0.585 nan 8.360 nan 0.000 0.403 402 G N 2.588 111.538 108.800 0.251 0.000 2.179 402 G HA2 -0.329 3.632 3.960 0.002 0.000 0.260 402 G HA3 -0.329 3.632 3.960 0.002 0.000 0.260 402 G C 0.372 175.405 174.900 0.221 0.000 0.977 402 G CA 0.439 45.681 45.100 0.236 0.000 0.641 402 G HN 0.553 nan 8.290 nan 0.000 0.533 403 R N -0.320 120.382 120.500 0.336 0.000 2.643 403 R HA 0.459 4.800 4.340 0.002 0.000 0.270 403 R C 0.123 176.536 176.300 0.188 0.000 1.061 403 R CA -0.590 55.692 56.100 0.303 0.000 1.107 403 R CB 0.060 30.594 30.300 0.390 0.000 0.999 403 R HN 0.178 nan 8.270 nan 0.000 0.460 404 F N 3.445 123.423 119.950 0.047 0.000 2.495 404 F HA 0.124 4.652 4.527 0.001 0.000 0.365 404 F C 0.192 175.993 175.800 0.002 0.000 1.090 404 F CA 0.538 58.551 58.000 0.022 0.000 1.235 404 F CB 0.798 39.823 39.000 0.042 0.000 1.119 404 F HN 0.600 nan 8.300 nan 0.000 0.562 405 T N 3.068 117.411 114.554 -0.351 0.000 2.883 405 T HA 0.372 4.723 4.350 0.002 0.000 0.284 405 T C 1.053 175.548 174.700 -0.342 0.000 1.041 405 T CA -0.893 61.062 62.100 -0.241 0.000 1.007 405 T CB 1.143 69.904 68.868 -0.179 0.000 1.220 405 T HN 0.648 nan 8.240 nan 0.000 0.552 406 L N 0.494 121.608 121.223 -0.182 0.000 2.127 406 L HA -0.040 4.300 4.340 0.002 0.000 0.211 406 L C 3.082 179.852 176.870 -0.166 0.000 1.089 406 L CA 1.646 56.411 54.840 -0.124 0.000 0.757 406 L CB -0.833 41.176 42.059 -0.083 0.000 0.899 406 L HN 0.944 nan 8.230 nan 0.000 0.434 407 A N -0.831 121.870 122.820 -0.198 0.000 2.121 407 A HA -0.181 4.140 4.320 0.002 0.000 0.218 407 A C 1.721 179.161 177.584 -0.240 0.000 1.154 407 A CA 1.510 53.444 52.037 -0.173 0.000 0.679 407 A CB -0.304 18.613 19.000 -0.138 0.000 0.795 407 A HN 0.363 nan 8.150 nan 0.000 0.458 408 D N -0.517 119.596 120.400 -0.478 0.000 2.350 408 D HA 0.135 4.776 4.640 0.002 0.000 0.213 408 D C 0.311 176.408 176.300 -0.338 0.000 1.031 408 D CA 0.083 53.713 54.000 -0.617 0.000 0.861 408 D CB 0.032 40.020 40.800 -1.354 0.000 0.926 408 D HN 0.376 nan 8.370 nan 0.000 0.520 409 L N 2.427 123.562 121.223 -0.147 0.000 2.453 409 L HA 0.022 4.363 4.340 0.002 0.000 0.272 409 L C 0.792 177.737 176.870 0.125 0.000 1.182 409 L CA -0.434 54.509 54.840 0.171 0.000 0.858 409 L CB 0.261 42.413 42.059 0.155 0.000 1.120 409 L HN -0.020 nan 8.230 nan 0.000 0.474 410 N N 2.320 121.127 118.700 0.178 0.000 2.447 410 N HA 0.123 4.864 4.740 0.002 0.000 0.271 410 N C 0.670 176.259 175.510 0.132 0.000 1.226 410 N CA -0.737 52.393 53.050 0.135 0.000 0.980 410 N CB 0.660 39.234 38.487 0.146 0.000 1.206 410 N HN 0.480 nan 8.380 nan 0.000 0.558 411 I N -0.401 120.236 120.570 0.111 0.000 2.248 411 I HA -0.281 3.890 4.170 0.002 0.000 0.248 411 I C 2.057 178.237 176.117 0.105 0.000 1.107 411 I CA 1.740 63.094 61.300 0.091 0.000 1.373 411 I CB -0.755 37.289 38.000 0.073 0.000 1.055 411 I HN 0.719 nan 8.210 nan 0.000 0.418 412 H N 0.298 119.408 119.070 0.066 0.000 2.357 412 H HA -0.068 4.489 4.556 0.002 0.000 0.301 412 H C 2.114 177.485 175.328 0.071 0.000 1.082 412 H CA 1.669 57.756 56.048 0.065 0.000 1.342 412 H CB -0.391 29.413 29.762 0.071 0.000 1.389 412 H HN 0.445 nan 8.280 nan 0.000 0.511 413 G N 0.725 109.681 108.800 0.261 0.000 2.422 413 G HA2 -0.218 3.743 3.960 0.002 0.000 0.218 413 G HA3 -0.218 3.743 3.960 0.002 0.000 0.218 413 G C 1.904 176.879 174.900 0.125 0.000 1.146 413 G CA 0.521 45.748 45.100 0.211 0.000 0.769 413 G HN 0.361 nan 8.290 nan 0.000 0.547 414 K N 0.029 120.487 120.400 0.097 0.000 2.057 414 K HA -0.012 4.309 4.320 0.002 0.000 0.207 414 K C 2.705 179.318 176.600 0.021 0.000 1.049 414 K CA 0.823 57.145 56.287 0.059 0.000 0.931 414 K CB -0.151 32.378 32.500 0.048 0.000 0.714 414 K HN 0.149 nan 8.250 nan 0.000 0.440 415 R N 0.345 120.832 120.500 -0.022 0.000 2.092 415 R HA -0.037 4.304 4.340 0.002 0.000 0.231 415 R C 2.229 178.488 176.300 -0.070 0.000 1.119 415 R CA 1.089 57.149 56.100 -0.066 0.000 0.970 415 R CB -0.259 29.958 30.300 -0.138 0.000 0.864 415 R HN 0.163 nan 8.270 nan 0.000 0.440 416 A N 0.596 123.377 122.820 -0.066 0.000 2.172 416 A HA -0.038 4.283 4.320 0.002 0.000 0.216 416 A C 1.681 179.277 177.584 0.019 0.000 1.154 416 A CA 0.898 52.928 52.037 -0.011 0.000 0.701 416 A CB -0.115 18.928 19.000 0.072 0.000 0.789 416 A HN 0.197 nan 8.150 nan 0.000 0.465 417 L N -1.523 119.710 121.223 0.017 0.000 2.857 417 L HA 0.261 4.602 4.340 0.002 0.000 0.249 417 L C 1.414 178.275 176.870 -0.015 0.000 1.172 417 L CA 0.343 55.190 54.840 0.013 0.000 0.980 417 L CB 0.113 42.199 42.059 0.045 0.000 1.299 417 L HN 0.495 nan 8.230 nan 0.000 0.535 418 G N 0.882 109.665 108.800 -0.028 0.000 2.225 418 G HA2 -0.316 3.644 3.960 0.002 0.000 0.267 418 G HA3 -0.316 3.644 3.960 0.002 0.000 0.267 418 G C 0.292 175.243 174.900 0.086 0.000 1.024 418 G CA 0.439 45.529 45.100 -0.017 0.000 0.784 418 G HN 0.283 nan 8.290 nan 0.000 0.507 419 M N 0.000 119.636 119.600 0.060 0.000 2.572 419 M HA 0.000 4.481 4.480 0.002 0.000 0.227 419 M CA 0.000 55.338 55.300 0.064 0.000 0.988 419 M CB 0.000 32.627 32.600 0.046 0.000 1.302 419 M HN 0.000 nan 8.290 nan 0.000 0.411