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 3hlk_1_A DATA FIRST_RESID 58 DATA SEQUENCE RVPARXAATL ILEPAGRCCW DEPVRIAVRG LAPEQPVTLR ASLRDEKGAL DATA SEQUENCE FQAHARYRAD TLGELDLERA PALGGSFAGL EPXGLLWALE PEKPLVRLVK DATA SEQUENCE RDVRTPLAVE LEVLDGHDPD PGRLLCQTRH ERYFLPPGVR REPVRVGRVR DATA SEQUENCE GTLFLPPEPG PFPGIVDXFG TGGGLLEYRA SLLAGKGFAV XALAYYNYED DATA SEQUENCE LPKTXETLHL EYFEEAXNYL LSHPEVKGPG VGLLGISKGG ELCLSXASFL DATA SEQUENCE KGITAAVVIN GSVANVGGTL RYKGETLPPV GVNRNRIKVT KDGYADIVDV DATA SEQUENCE LNSPLEGPDQ KSFIPVERAE STFLFLVGQD DHNWKSEFYA NEACKRLQAH DATA SEQUENCE GRRKPQIICY PETGHYIEPP YFPLCRASXX XXXXXPIIWG GEPRAHAXAQ DATA SEQUENCE VDAWKQLQTF FHKHL 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 58 R HA 0.000 nan 4.340 nan 0.000 0.208 58 R C 0.000 176.299 176.300 -0.002 0.000 0.893 58 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 58 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 59 V N 0.471 120.384 119.914 -0.002 0.000 2.999 59 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 59 V C -1.325 174.768 176.094 -0.002 0.000 1.084 59 V CA -1.023 61.276 62.300 -0.002 0.000 1.155 59 V CB -0.509 31.312 31.823 -0.002 0.000 0.975 59 V HN 0.845 nan 8.190 nan 0.000 0.490 60 P HA 0.290 nan 4.420 nan 0.000 0.270 60 P C -0.026 177.273 177.300 -0.003 0.000 1.223 60 P CA 0.009 63.108 63.100 -0.003 0.000 0.785 60 P CB 0.370 32.069 31.700 -0.002 0.000 0.923 61 A N 2.515 125.333 122.820 -0.003 0.000 2.448 61 A HA 0.095 4.415 4.320 -0.000 0.000 0.239 61 A C 0.876 178.458 177.584 -0.004 0.000 1.080 61 A CA -0.125 51.909 52.037 -0.004 0.000 0.779 61 A CB -0.222 18.776 19.000 -0.004 0.000 1.026 61 A HN 0.531 nan 8.150 nan 0.000 0.499 65 A N 0.317 123.131 122.820 -0.010 0.000 2.448 65 A HA 0.643 4.963 4.320 -0.000 0.000 0.239 65 A C 0.625 178.200 177.584 -0.014 0.000 1.080 65 A CA 0.942 52.971 52.037 -0.014 0.000 0.779 65 A CB 0.042 19.033 19.000 -0.016 0.000 1.026 65 A HN 2.345 nan 8.150 nan 0.000 0.499 66 T N 1.136 115.679 114.554 -0.018 0.000 2.916 66 T HA 0.552 4.902 4.350 -0.000 0.000 0.298 66 T C -0.852 173.832 174.700 -0.027 0.000 1.031 66 T CA -0.537 61.552 62.100 -0.018 0.000 0.993 66 T CB 0.308 69.166 68.868 -0.016 0.000 1.045 66 T HN 0.504 nan 8.240 nan 0.000 0.454 67 L N 4.583 125.788 121.223 -0.029 0.000 2.312 67 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 67 L C -0.614 176.232 176.870 -0.040 0.000 1.070 67 L CA -0.686 54.129 54.840 -0.043 0.000 0.805 67 L CB 1.224 43.256 42.059 -0.045 0.000 1.174 67 L HN 0.622 nan 8.230 nan 0.000 0.434 68 I N 4.408 124.947 120.570 -0.051 0.000 2.436 68 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 68 I C -0.595 175.481 176.117 -0.067 0.000 1.010 68 I CA -0.126 61.146 61.300 -0.047 0.000 1.098 68 I CB 1.485 39.461 38.000 -0.039 0.000 1.266 68 I HN 0.300 nan 8.210 nan 0.000 0.434 69 L N 5.546 126.731 121.223 -0.064 0.000 2.334 69 L HA 0.638 4.978 4.340 -0.000 0.000 0.276 69 L C -0.416 176.417 176.870 -0.062 0.000 1.014 69 L CA -0.729 54.054 54.840 -0.095 0.000 0.815 69 L CB 1.801 43.780 42.059 -0.134 0.000 1.268 69 L HN 0.567 nan 8.230 nan 0.000 0.428 70 E N 3.578 123.734 120.200 -0.072 0.000 2.218 70 E HA 0.341 4.691 4.350 -0.000 0.000 0.263 70 E C -2.492 174.081 176.600 -0.045 0.000 0.879 70 E CA -1.778 54.597 56.400 -0.042 0.000 0.762 70 E CB 2.550 32.230 29.700 -0.034 0.000 1.166 70 E HN 0.319 nan 8.360 nan 0.000 0.415 71 P HA 0.039 nan 4.420 nan 0.000 0.275 71 P C -0.041 177.273 177.300 0.023 0.000 1.228 71 P CA 0.034 63.140 63.100 0.009 0.000 0.786 71 P CB 1.486 33.202 31.700 0.027 0.000 0.927 72 A N 3.270 126.102 122.820 0.020 0.000 1.968 72 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 72 A C 1.534 179.155 177.584 0.062 0.000 1.169 72 A CA 1.695 53.751 52.037 0.032 0.000 0.638 72 A CB -1.080 17.930 19.000 0.016 0.000 0.812 72 A HN 0.637 nan 8.150 nan 0.000 0.446 73 G N -0.743 108.088 108.800 0.052 0.000 2.975 73 G HA2 0.383 4.343 3.960 -0.000 0.000 0.159 73 G HA3 0.383 4.343 3.960 -0.000 0.000 0.159 73 G C -0.042 174.899 174.900 0.068 0.000 1.525 73 G CA -0.846 44.285 45.100 0.051 0.000 1.075 73 G HN 0.309 nan 8.290 nan 0.000 0.574 74 R N -0.445 120.058 120.500 0.005 0.000 2.343 74 R HA 0.251 4.591 4.340 -0.000 0.000 0.326 74 R C -0.965 175.351 176.300 0.027 0.000 1.055 74 R CA -0.141 55.933 56.100 -0.043 0.000 0.961 74 R CB 0.220 30.330 30.300 -0.316 0.000 0.978 74 R HN 0.250 nan 8.270 nan 0.000 0.443 75 C N 5.168 124.550 119.300 0.137 0.000 2.303 75 C HA 0.378 4.838 4.460 -0.000 0.000 0.326 75 C C 0.783 175.845 174.990 0.121 0.000 1.285 75 C CA -0.718 58.367 59.018 0.111 0.000 1.675 75 C CB -0.062 27.772 27.740 0.156 0.000 2.289 75 C HN 0.883 nan 8.230 nan 0.000 0.512 76 C N 5.233 124.580 119.300 0.079 0.000 2.595 76 C HA 0.130 4.589 4.460 -0.000 0.000 0.384 76 C C 1.770 176.741 174.990 -0.032 0.000 1.289 76 C CA -0.299 58.753 59.018 0.057 0.000 2.372 76 C CB 0.323 28.115 27.740 0.086 0.000 2.593 76 C HN 1.062 nan 8.230 nan 0.000 0.639 77 W N 2.177 123.247 121.300 -0.383 0.000 2.331 77 W HA -0.129 4.531 4.660 -0.000 0.000 0.291 77 W C 1.492 177.922 176.519 -0.148 0.000 1.214 77 W CA 2.219 59.274 57.345 -0.482 0.000 1.228 77 W CB -0.125 28.672 29.460 -1.106 0.000 1.135 77 W HN 0.911 nan 8.180 nan 0.000 0.537 78 D N -0.570 119.825 120.400 -0.008 0.000 2.328 78 D HA -0.009 4.631 4.640 -0.000 0.000 0.221 78 D C -0.260 176.147 176.300 0.178 0.000 1.072 78 D CA 0.261 54.279 54.000 0.029 0.000 0.850 78 D CB -0.551 40.234 40.800 -0.025 0.000 0.922 78 D HN 0.142 nan 8.370 nan 0.000 0.516 79 E N 1.569 121.829 120.200 0.100 0.000 2.179 79 E HA 0.320 4.670 4.350 -0.000 0.000 0.275 79 E C -2.363 174.225 176.600 -0.020 0.000 0.945 79 E CA -2.252 54.208 56.400 0.100 0.000 0.792 79 E CB 1.902 31.637 29.700 0.059 0.000 1.125 79 E HN 0.104 nan 8.360 nan 0.000 0.397 80 P HA 0.031 nan 4.420 nan 0.000 0.271 80 P C -0.850 176.373 177.300 -0.128 0.000 1.218 80 P CA -0.165 62.852 63.100 -0.140 0.000 0.780 80 P CB 1.015 32.708 31.700 -0.012 0.000 0.901 81 V N 3.297 123.087 119.914 -0.207 0.000 2.769 81 V HA 0.507 4.627 4.120 -0.000 0.000 0.312 81 V C -0.330 175.649 176.094 -0.190 0.000 1.061 81 V CA -1.188 60.995 62.300 -0.195 0.000 0.931 81 V CB 2.005 33.632 31.823 -0.326 0.000 1.010 81 V HN 0.571 nan 8.190 nan 0.000 0.433 82 R N 5.642 126.053 120.500 -0.147 0.000 2.295 82 R HA 0.638 4.978 4.340 -0.000 0.000 0.324 82 R C -1.364 174.850 176.300 -0.144 0.000 0.968 82 R CA -0.529 55.498 56.100 -0.122 0.000 0.837 82 R CB 1.104 31.359 30.300 -0.074 0.000 1.133 82 R HN 0.765 nan 8.270 nan 0.000 0.450 83 I N 3.768 124.246 120.570 -0.154 0.000 2.377 83 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 83 I C -0.255 175.779 176.117 -0.138 0.000 0.987 83 I CA -0.493 60.709 61.300 -0.164 0.000 1.185 83 I CB 1.982 39.867 38.000 -0.192 0.000 1.341 83 I HN 0.717 nan 8.210 nan 0.000 0.455 84 A N 5.774 128.524 122.820 -0.117 0.000 2.498 84 A HA 0.910 5.230 4.320 -0.000 0.000 0.298 84 A C -1.227 176.301 177.584 -0.092 0.000 1.075 84 A CA -0.568 51.408 52.037 -0.102 0.000 0.714 84 A CB 1.861 20.817 19.000 -0.073 0.000 1.299 84 A HN 0.387 nan 8.150 nan 0.000 0.407 85 V N 1.274 121.136 119.914 -0.087 0.000 2.588 85 V HA 0.634 4.754 4.120 -0.000 0.000 0.304 85 V C -0.074 175.990 176.094 -0.049 0.000 1.042 85 V CA -0.586 61.674 62.300 -0.067 0.000 0.877 85 V CB 1.660 33.439 31.823 -0.073 0.000 0.996 85 V HN 0.960 nan 8.190 nan 0.000 0.425 86 R N 1.732 122.210 120.500 -0.036 0.000 2.803 86 R HA 0.712 5.052 4.340 -0.000 0.000 0.276 86 R C 0.762 177.049 176.300 -0.021 0.000 0.978 86 R CA -0.145 55.939 56.100 -0.027 0.000 0.939 86 R CB 1.936 32.222 30.300 -0.023 0.000 1.179 86 R HN 1.113 nan 8.270 nan 0.000 0.472 87 G N 1.113 109.903 108.800 -0.017 0.000 2.132 87 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.234 87 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.234 87 G C -0.052 174.839 174.900 -0.014 0.000 0.989 87 G CA -0.235 44.857 45.100 -0.014 0.000 0.676 87 G HN 0.304 nan 8.290 nan 0.000 0.522 88 L N 0.223 121.437 121.223 -0.015 0.000 2.479 88 L HA 0.702 5.042 4.340 -0.000 0.000 0.249 88 L C 1.411 178.274 176.870 -0.012 0.000 1.178 88 L CA -0.411 54.421 54.840 -0.014 0.000 0.811 88 L CB 0.524 42.575 42.059 -0.014 0.000 1.187 88 L HN 0.323 nan 8.230 nan 0.000 0.480 89 A N 0.878 123.690 122.820 -0.013 0.000 2.386 89 A HA 0.441 4.761 4.320 -0.000 0.000 0.248 89 A C -2.316 175.261 177.584 -0.011 0.000 1.082 89 A CA -1.206 50.824 52.037 -0.013 0.000 0.789 89 A CB -0.519 18.471 19.000 -0.016 0.000 1.025 89 A HN 0.408 nan 8.150 nan 0.000 0.490 90 P HA 0.172 nan 4.420 nan 0.000 0.264 90 P C -0.307 176.989 177.300 -0.006 0.000 1.193 90 P CA 0.467 63.564 63.100 -0.005 0.000 0.763 90 P CB 0.153 31.851 31.700 -0.004 0.000 0.810 91 E N -0.699 119.501 120.200 -0.000 0.000 3.065 91 E HA -0.311 4.039 4.350 -0.000 0.000 0.277 91 E C 0.132 176.724 176.600 -0.012 0.000 1.008 91 E CA 0.426 56.827 56.400 0.002 0.000 0.864 91 E CB -1.506 28.196 29.700 0.002 0.000 1.439 91 E HN 0.606 nan 8.360 nan 0.000 0.445 92 Q N 1.412 121.201 119.800 -0.018 0.000 2.247 92 Q HA 0.057 4.397 4.340 -0.000 0.000 0.288 92 Q C -2.157 173.808 176.000 -0.058 0.000 1.079 92 Q CA -1.290 54.489 55.803 -0.041 0.000 0.932 92 Q CB 0.676 29.396 28.738 -0.029 0.000 1.133 92 Q HN -0.036 nan 8.270 nan 0.000 0.377 93 P HA 0.036 nan 4.420 nan 0.000 0.282 93 P C -1.052 176.113 177.300 -0.224 0.000 1.262 93 P CA -0.033 62.849 63.100 -0.363 0.000 0.773 93 P CB 0.928 32.146 31.700 -0.804 0.000 0.879 94 V N 0.500 120.438 119.914 0.040 0.000 3.130 94 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 94 V C -0.637 175.642 176.094 0.308 0.000 1.158 94 V CA -0.739 61.645 62.300 0.139 0.000 1.029 94 V CB 2.001 33.883 31.823 0.097 0.000 1.057 94 V HN 0.388 nan 8.190 nan 0.000 0.436 95 T N 3.875 118.560 114.554 0.219 0.000 2.812 95 T HA 0.632 4.981 4.350 -0.000 0.000 0.282 95 T C -0.608 174.200 174.700 0.179 0.000 0.990 95 T CA -0.362 61.864 62.100 0.210 0.000 0.960 95 T CB 1.116 70.077 68.868 0.155 0.000 0.948 95 T HN 0.650 nan 8.240 nan 0.000 0.438 96 L N 3.380 124.746 121.223 0.237 0.000 2.307 96 L HA 0.628 4.968 4.340 -0.000 0.000 0.282 96 L C 0.294 177.261 176.870 0.162 0.000 1.051 96 L CA -0.703 54.234 54.840 0.162 0.000 0.804 96 L CB 1.602 43.746 42.059 0.141 0.000 1.197 96 L HN 0.511 nan 8.230 nan 0.000 0.431 97 R N 2.298 122.864 120.500 0.110 0.000 2.532 97 R HA 0.685 5.025 4.340 -0.000 0.000 0.297 97 R C -1.194 175.155 176.300 0.082 0.000 0.984 97 R CA -0.404 55.764 56.100 0.114 0.000 0.884 97 R CB 1.927 32.276 30.300 0.081 0.000 1.182 97 R HN 0.744 nan 8.270 nan 0.000 0.442 98 A N 2.665 125.539 122.820 0.090 0.000 2.304 98 A HA 0.672 4.992 4.320 -0.000 0.000 0.323 98 A C -0.937 176.697 177.584 0.082 0.000 1.195 98 A CA -0.519 51.558 52.037 0.068 0.000 0.826 98 A CB 1.596 20.625 19.000 0.047 0.000 1.184 98 A HN 0.663 nan 8.150 nan 0.000 0.496 99 S N 0.978 116.723 115.700 0.075 0.000 2.538 99 S HA 0.727 5.197 4.470 -0.000 0.000 0.288 99 S C -1.028 173.627 174.600 0.092 0.000 1.108 99 S CA -0.454 57.797 58.200 0.086 0.000 0.971 99 S CB 1.440 64.677 63.200 0.062 0.000 1.041 99 S HN 0.854 nan 8.310 nan 0.000 0.483 100 L N 2.591 123.890 121.223 0.127 0.000 2.455 100 L HA 0.670 5.010 4.340 -0.000 0.000 0.264 100 L C -1.438 175.521 176.870 0.148 0.000 0.968 100 L CA -0.576 54.334 54.840 0.117 0.000 0.827 100 L CB 1.378 43.508 42.059 0.119 0.000 1.317 100 L HN 0.519 nan 8.230 nan 0.000 0.407 101 R N 2.802 123.353 120.500 0.086 0.000 2.437 101 R HA 0.332 4.672 4.340 -0.000 0.000 0.310 101 R C -1.084 175.235 176.300 0.031 0.000 0.955 101 R CA -0.739 55.414 56.100 0.089 0.000 0.851 101 R CB 1.817 32.144 30.300 0.045 0.000 1.161 101 R HN 0.773 nan 8.270 nan 0.000 0.446 102 D N 0.826 121.257 120.400 0.052 0.000 2.440 102 D HA -0.011 4.629 4.640 -0.000 0.000 0.269 102 D C 0.485 176.748 176.300 -0.061 0.000 1.249 102 D CA -0.337 53.626 54.000 -0.062 0.000 1.055 102 D CB 0.647 41.392 40.800 -0.092 0.000 1.104 102 D HN 0.408 nan 8.370 nan 0.000 0.561 103 E N -1.530 118.606 120.200 -0.106 0.000 2.418 103 E HA -0.105 4.244 4.350 -0.000 0.000 0.197 103 E C 0.947 177.516 176.600 -0.052 0.000 1.026 103 E CA 0.577 56.924 56.400 -0.089 0.000 0.862 103 E CB 0.059 29.686 29.700 -0.122 0.000 0.799 103 E HN 0.200 nan 8.360 nan 0.000 0.518 104 K N -0.661 119.718 120.400 -0.033 0.000 2.387 104 K HA 0.081 4.401 4.320 -0.000 0.000 0.198 104 K C 0.736 177.338 176.600 0.002 0.000 1.022 104 K CA 0.569 56.847 56.287 -0.014 0.000 1.128 104 K CB 0.504 33.000 32.500 -0.006 0.000 0.853 104 K HN 0.153 nan 8.250 nan 0.000 0.523 105 G N -0.443 108.361 108.800 0.006 0.000 2.162 105 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 105 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 105 G C 0.173 175.094 174.900 0.034 0.000 0.976 105 G CA 0.246 45.355 45.100 0.014 0.000 0.655 105 G HN 0.528 nan 8.290 nan 0.000 0.533 106 A N -0.089 122.772 122.820 0.068 0.000 2.409 106 A HA 0.682 5.002 4.320 -0.000 0.000 0.262 106 A C 0.322 177.986 177.584 0.133 0.000 1.113 106 A CA -0.043 52.039 52.037 0.075 0.000 0.790 106 A CB 0.773 19.839 19.000 0.110 0.000 1.046 106 A HN 1.438 nan 8.150 nan 0.000 0.496 107 L N 3.106 124.325 121.223 -0.007 0.000 2.331 107 L HA 0.632 4.972 4.340 -0.000 0.000 0.278 107 L C -1.079 175.706 176.870 -0.142 0.000 1.106 107 L CA 0.261 55.111 54.840 0.016 0.000 0.824 107 L CB -0.200 41.845 42.059 -0.024 0.000 1.142 107 L HN 0.527 nan 8.230 nan 0.000 0.443 108 F N 3.795 123.754 119.950 0.016 0.000 2.520 108 F HA 0.609 5.136 4.527 -0.000 0.000 0.322 108 F C 0.125 175.950 175.800 0.041 0.000 1.103 108 F CA -0.503 57.517 58.000 0.032 0.000 0.926 108 F CB 1.779 40.802 39.000 0.038 0.000 1.154 108 F HN 0.422 nan 8.300 nan 0.000 0.453 109 Q N 1.842 121.747 119.800 0.175 0.000 2.416 109 Q HA 0.870 5.210 4.340 -0.000 0.000 0.281 109 Q C -1.445 174.646 176.000 0.152 0.000 1.067 109 Q CA -1.316 54.570 55.803 0.139 0.000 0.809 109 Q CB 3.205 31.997 28.738 0.089 0.000 1.418 109 Q HN 0.762 nan 8.270 nan 0.000 0.411 110 A N 1.537 124.447 122.820 0.151 0.000 2.556 110 A HA 0.818 5.138 4.320 -0.000 0.000 0.294 110 A C -1.738 175.967 177.584 0.201 0.000 1.091 110 A CA -0.617 51.515 52.037 0.159 0.000 0.704 110 A CB 1.684 20.748 19.000 0.107 0.000 1.300 110 A HN 0.816 nan 8.150 nan 0.000 0.406 111 H N -0.595 118.494 119.070 0.032 0.000 3.012 111 H HA 0.868 5.424 4.556 -0.000 0.000 0.367 111 H C -1.114 174.114 175.328 -0.167 0.000 1.211 111 H CA -0.466 55.572 56.048 -0.015 0.000 1.139 111 H CB 1.491 31.238 29.762 -0.025 0.000 1.838 111 H HN 1.450 nan 8.280 nan 0.000 0.550 112 A N 2.554 125.222 122.820 -0.253 0.000 2.549 112 A HA 0.593 4.912 4.320 -0.000 0.000 0.297 112 A C -0.756 176.561 177.584 -0.444 0.000 1.061 112 A CA -0.975 50.673 52.037 -0.648 0.000 0.690 112 A CB 1.787 20.064 19.000 -1.204 0.000 1.287 112 A HN 0.702 nan 8.150 nan 0.000 0.402 113 R N 0.299 120.439 120.500 -0.599 0.000 2.410 113 R HA 0.628 4.968 4.340 -0.000 0.000 0.288 113 R C -1.348 174.570 176.300 -0.637 0.000 1.051 113 R CA 0.113 55.918 56.100 -0.492 0.000 1.021 113 R CB 0.750 30.584 30.300 -0.777 0.000 1.032 113 R HN 0.712 nan 8.270 nan 0.000 0.481 114 Y N -0.120 120.195 120.300 0.024 0.000 2.677 114 Y HA 0.492 5.042 4.550 -0.000 0.000 0.334 114 Y C -0.309 175.713 175.900 0.204 0.000 1.154 114 Y CA -1.100 57.039 58.100 0.065 0.000 1.070 114 Y CB 1.836 40.312 38.460 0.026 0.000 1.294 114 Y HN 0.323 nan 8.280 nan 0.000 0.475 115 R N 0.946 121.620 120.500 0.289 0.000 2.538 115 R HA 0.797 5.136 4.340 -0.000 0.000 0.292 115 R C -0.994 175.374 176.300 0.112 0.000 1.008 115 R CA -0.705 55.497 56.100 0.170 0.000 0.896 115 R CB 1.444 31.825 30.300 0.135 0.000 1.187 115 R HN 0.881 nan 8.270 nan 0.000 0.440 116 A N 2.846 125.704 122.820 0.063 0.000 2.492 116 A HA 0.077 4.397 4.320 -0.000 0.000 0.236 116 A C -0.079 177.522 177.584 0.028 0.000 1.078 116 A CA -0.036 52.019 52.037 0.030 0.000 0.773 116 A CB 0.063 19.068 19.000 0.008 0.000 1.023 116 A HN 0.867 nan 8.150 nan 0.000 0.504 117 D N -0.696 119.715 120.400 0.018 0.000 2.425 117 D HA 0.172 4.812 4.640 -0.000 0.000 0.274 117 D C 1.315 177.620 176.300 0.010 0.000 1.242 117 D CA 0.492 54.502 54.000 0.017 0.000 1.060 117 D CB -0.641 40.168 40.800 0.014 0.000 1.112 117 D HN 0.496 nan 8.370 nan 0.000 0.561 118 T N -2.678 111.881 114.554 0.008 0.000 3.051 118 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 118 T C 1.439 176.139 174.700 0.002 0.000 1.127 118 T CA 0.322 62.425 62.100 0.005 0.000 1.107 118 T CB -0.205 68.666 68.868 0.005 0.000 0.898 118 T HN 0.166 nan 8.240 nan 0.000 0.517 119 L N 0.978 122.201 121.223 0.001 0.000 2.592 119 L HA 0.476 4.816 4.340 -0.000 0.000 0.227 119 L C 1.900 178.767 176.870 -0.005 0.000 1.127 119 L CA 0.409 55.247 54.840 -0.002 0.000 0.884 119 L CB -0.799 41.259 42.059 -0.003 0.000 1.065 119 L HN 0.582 nan 8.230 nan 0.000 0.457 120 G N 0.257 109.054 108.800 -0.004 0.000 2.176 120 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 120 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 120 G C 0.319 175.212 174.900 -0.012 0.000 1.024 120 G CA 0.510 45.606 45.100 -0.007 0.000 0.755 120 G HN 0.423 nan 8.290 nan 0.000 0.507 121 E N -0.563 119.630 120.200 -0.011 0.000 2.179 121 E HA 0.654 5.004 4.350 -0.000 0.000 0.275 121 E C -0.719 175.867 176.600 -0.023 0.000 0.945 121 E CA -1.141 55.247 56.400 -0.020 0.000 0.792 121 E CB 0.986 30.676 29.700 -0.017 0.000 1.125 121 E HN 0.327 nan 8.360 nan 0.000 0.397 122 L N 4.971 126.167 121.223 -0.046 0.000 2.342 122 L HA 0.427 4.767 4.340 -0.000 0.000 0.276 122 L C -1.549 175.259 176.870 -0.103 0.000 0.997 122 L CA -0.339 54.458 54.840 -0.073 0.000 0.838 122 L CB 1.516 43.510 42.059 -0.107 0.000 1.224 122 L HN 0.487 nan 8.230 nan 0.000 0.416 123 D N 4.559 124.911 120.400 -0.080 0.000 2.481 123 D HA 0.248 4.888 4.640 -0.000 0.000 0.246 123 D C 0.798 177.053 176.300 -0.075 0.000 1.109 123 D CA -0.363 53.590 54.000 -0.077 0.000 0.845 123 D CB 1.553 42.328 40.800 -0.042 0.000 1.160 123 D HN 0.626 nan 8.370 nan 0.000 0.534 124 L N 2.548 123.706 121.223 -0.107 0.000 2.465 124 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 124 L C 1.492 178.367 176.870 0.008 0.000 1.145 124 L CA 0.662 55.462 54.840 -0.066 0.000 0.834 124 L CB -0.036 41.959 42.059 -0.107 0.000 0.944 124 L HN 0.412 nan 8.230 nan 0.000 0.451 125 E N 0.017 120.213 120.200 -0.006 0.000 2.489 125 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 125 E C 1.527 178.145 176.600 0.029 0.000 1.057 125 E CA 0.057 56.467 56.400 0.018 0.000 0.866 125 E CB 0.401 30.104 29.700 0.004 0.000 0.916 125 E HN 0.466 nan 8.360 nan 0.000 0.500 126 R N -0.376 120.141 120.500 0.028 0.000 2.492 126 R HA 0.273 4.613 4.340 -0.000 0.000 0.219 126 R C 0.233 176.565 176.300 0.054 0.000 0.886 126 R CA 0.122 56.242 56.100 0.034 0.000 1.003 126 R CB 1.026 31.337 30.300 0.017 0.000 1.345 126 R HN -0.115 nan 8.270 nan 0.000 0.631 127 A N 3.066 125.927 122.820 0.068 0.000 2.318 127 A HA 0.568 4.888 4.320 -0.000 0.000 0.324 127 A C -2.525 175.174 177.584 0.191 0.000 1.170 127 A CA -1.765 50.340 52.037 0.113 0.000 0.810 127 A CB 0.682 19.747 19.000 0.108 0.000 1.198 127 A HN -0.131 nan 8.150 nan 0.000 0.484 128 P HA 0.430 nan 4.420 nan 0.000 0.282 128 P C -0.163 177.207 177.300 0.116 0.000 1.249 128 P CA -0.182 63.015 63.100 0.161 0.000 0.806 128 P CB 1.269 33.022 31.700 0.087 0.000 0.984 129 A N 2.761 125.575 122.820 -0.009 0.000 2.477 129 A HA 0.183 4.503 4.320 -0.000 0.000 0.246 129 A C 1.179 178.516 177.584 -0.411 0.000 1.078 129 A CA -0.105 51.571 52.037 -0.602 0.000 0.770 129 A CB -0.582 17.965 19.000 -0.755 0.000 1.011 129 A HN 0.619 nan 8.150 nan 0.000 0.494 130 L N 1.767 122.683 121.223 -0.511 0.000 2.513 130 L HA 0.404 4.744 4.340 -0.000 0.000 0.222 130 L C 1.150 177.826 176.870 -0.324 0.000 1.096 130 L CA 0.710 55.358 54.840 -0.319 0.000 0.857 130 L CB -0.184 41.702 42.059 -0.289 0.000 1.026 130 L HN 0.979 nan 8.230 nan 0.000 0.469 131 G N -1.590 106.938 108.800 -0.454 0.000 2.337 131 G HA2 0.421 4.380 3.960 -0.000 0.000 0.298 131 G HA3 0.421 4.380 3.960 -0.000 0.000 0.298 131 G C -0.489 174.108 174.900 -0.506 0.000 1.335 131 G CA -0.112 44.758 45.100 -0.383 0.000 0.875 131 G HN 0.251 nan 8.290 nan 0.000 0.579 132 G N -0.921 107.631 108.800 -0.413 0.000 2.390 132 G HA2 0.203 4.163 3.960 -0.000 0.000 0.202 132 G HA3 0.203 4.163 3.960 -0.000 0.000 0.202 132 G C 1.341 175.913 174.900 -0.546 0.000 1.210 132 G CA 0.764 45.510 45.100 -0.591 0.000 1.271 132 G HN 1.830 nan 8.290 nan 0.000 0.543 133 S N 0.578 115.863 115.700 -0.692 0.000 2.474 133 S HA 0.412 4.882 4.470 -0.000 0.000 0.235 133 S C 0.378 174.992 174.600 0.023 0.000 0.997 133 S CA 2.051 60.115 58.200 -0.226 0.000 0.949 133 S CB -0.600 62.559 63.200 -0.068 0.000 0.766 133 S HN 1.376 nan 8.310 nan 0.000 0.517 134 F N -1.967 117.842 119.950 -0.234 0.000 2.807 134 F HA 0.798 5.325 4.527 -0.000 0.000 0.316 134 F C -1.095 174.625 175.800 -0.134 0.000 1.162 134 F CA -1.750 56.176 58.000 -0.124 0.000 0.910 134 F CB 0.654 39.545 39.000 -0.181 0.000 1.314 134 F HN -0.153 nan 8.300 nan 0.000 0.454 135 A N 0.628 123.512 122.820 0.106 0.000 2.515 135 A HA 0.996 5.316 4.320 -0.000 0.000 0.296 135 A C -0.061 177.626 177.584 0.170 0.000 1.094 135 A CA -0.528 51.502 52.037 -0.012 0.000 0.718 135 A CB 0.976 19.949 19.000 -0.045 0.000 1.307 135 A HN 2.830 nan 8.150 nan 0.000 0.408 136 G N -0.945 107.917 108.800 0.105 0.000 2.603 136 G HA2 0.251 4.211 3.960 -0.000 0.000 0.686 136 G HA3 0.251 4.211 3.960 -0.000 0.000 0.686 136 G C -0.638 174.382 174.900 0.200 0.000 1.286 136 G CA -0.393 44.797 45.100 0.150 0.000 0.871 136 G HN 1.684 nan 8.290 nan 0.000 0.568 137 L N 1.480 122.805 121.223 0.169 0.000 2.536 137 L HA 0.379 4.719 4.340 -0.000 0.000 0.282 137 L C -0.229 176.763 176.870 0.203 0.000 1.174 137 L CA 0.705 55.648 54.840 0.172 0.000 0.989 137 L CB -0.498 41.634 42.059 0.121 0.000 1.311 137 L HN 0.569 nan 8.230 nan 0.000 0.455 138 E N 5.454 125.812 120.200 0.264 0.000 2.873 138 E HA 0.355 4.705 4.350 -0.000 0.000 0.232 138 E C -2.244 174.434 176.600 0.131 0.000 1.123 138 E CA -1.609 54.933 56.400 0.237 0.000 0.809 138 E CB 1.221 31.074 29.700 0.256 0.000 1.366 138 E HN 0.415 nan 8.360 nan 0.000 0.400 142 L N 0.570 121.433 121.223 -0.600 0.000 2.353 142 L HA 0.137 4.477 4.340 -0.000 0.000 0.220 142 L C 2.481 179.223 176.870 -0.213 0.000 1.133 142 L CA 0.864 55.613 54.840 -0.151 0.000 0.798 142 L CB -0.125 41.935 42.059 0.002 0.000 0.922 142 L HN 0.224 nan 8.230 nan 0.000 0.445 143 L N -1.489 119.529 121.223 -0.341 0.000 2.347 143 L HA -0.043 4.297 4.340 -0.000 0.000 0.196 143 L C 2.375 179.194 176.870 -0.086 0.000 1.072 143 L CA 0.463 55.169 54.840 -0.222 0.000 0.817 143 L CB -0.485 41.366 42.059 -0.346 0.000 1.029 143 L HN 0.387 nan 8.230 nan 0.000 0.478 144 W N -0.214 121.046 121.300 -0.067 0.000 2.519 144 W HA 0.084 4.744 4.660 -0.000 0.000 0.266 144 W C 1.376 177.907 176.519 0.019 0.000 1.253 144 W CA 0.620 57.982 57.345 0.028 0.000 1.274 144 W CB -0.512 28.989 29.460 0.068 0.000 1.114 144 W HN 0.154 nan 8.180 nan 0.000 0.596 145 A N 1.465 124.148 122.820 -0.227 0.000 2.307 145 A HA 0.265 4.585 4.320 -0.000 0.000 0.218 145 A C 0.860 178.487 177.584 0.072 0.000 1.228 145 A CA -0.325 51.668 52.037 -0.073 0.000 0.857 145 A CB -0.708 18.057 19.000 -0.391 0.000 0.897 145 A HN 0.221 nan 8.150 nan 0.000 0.495 146 L N 1.128 122.412 121.223 0.102 0.000 2.540 146 L HA 0.047 4.387 4.340 -0.000 0.000 0.276 146 L C 0.238 177.265 176.870 0.260 0.000 1.212 146 L CA 0.573 55.524 54.840 0.185 0.000 0.893 146 L CB 0.269 42.456 42.059 0.213 0.000 1.138 146 L HN 0.384 nan 8.230 nan 0.000 0.491 147 E N 4.948 125.284 120.200 0.226 0.000 2.248 147 E HA 0.377 4.727 4.350 -0.000 0.000 0.267 147 E C -2.374 174.226 176.600 -0.001 0.000 0.877 147 E CA -2.002 54.495 56.400 0.161 0.000 0.759 147 E CB 2.083 31.846 29.700 0.104 0.000 1.182 147 E HN 0.319 nan 8.360 nan 0.000 0.418 148 P HA -0.028 nan 4.420 nan 0.000 0.271 148 P C 0.208 177.304 177.300 -0.340 0.000 1.216 148 P CA 0.269 62.938 63.100 -0.718 0.000 0.771 148 P CB 1.159 32.460 31.700 -0.665 0.000 0.864 149 E N 3.117 123.119 120.200 -0.329 0.000 2.085 149 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 149 E C -0.065 176.457 176.600 -0.130 0.000 0.994 149 E CA 1.177 57.478 56.400 -0.166 0.000 0.801 149 E CB 0.103 29.722 29.700 -0.134 0.000 0.743 149 E HN 0.437 nan 8.360 nan 0.000 0.453 150 K N 2.334 122.636 120.400 -0.163 0.000 2.263 150 K HA 0.272 4.592 4.320 -0.000 0.000 0.272 150 K C -2.422 174.124 176.600 -0.090 0.000 1.033 150 K CA -2.152 54.076 56.287 -0.099 0.000 0.884 150 K CB 1.601 34.051 32.500 -0.085 0.000 1.107 150 K HN 0.093 nan 8.250 nan 0.000 0.460 151 P HA -0.062 nan 4.420 nan 0.000 0.266 151 P C 0.334 177.640 177.300 0.010 0.000 1.193 151 P CA 0.259 63.359 63.100 -0.000 0.000 0.770 151 P CB 0.658 32.390 31.700 0.053 0.000 0.836 152 L N -1.853 119.377 121.223 0.012 0.000 4.383 152 L HA -0.165 4.175 4.340 -0.000 0.000 0.402 152 L C 0.292 177.180 176.870 0.030 0.000 0.803 152 L CA 0.120 54.975 54.840 0.025 0.000 2.175 152 L CB -1.799 40.292 42.059 0.054 0.000 1.434 152 L HN 0.139 nan 8.230 nan 0.000 0.591 153 V N 2.133 122.048 119.914 0.003 0.000 2.455 153 V HA 0.224 4.344 4.120 -0.000 0.000 0.273 153 V C 1.060 177.218 176.094 0.106 0.000 1.045 153 V CA 0.040 62.351 62.300 0.019 0.000 0.976 153 V CB 1.264 33.046 31.823 -0.068 0.000 0.993 153 V HN 0.121 nan 8.190 nan 0.000 0.475 154 R N 3.769 124.321 120.500 0.087 0.000 2.410 154 R HA 0.404 4.744 4.340 -0.000 0.000 0.288 154 R C -0.244 176.143 176.300 0.145 0.000 1.051 154 R CA -0.757 55.379 56.100 0.059 0.000 1.021 154 R CB 1.173 31.410 30.300 -0.105 0.000 1.032 154 R HN 0.600 nan 8.270 nan 0.000 0.481 155 L N 3.198 124.469 121.223 0.080 0.000 2.513 155 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 155 L C -0.675 176.087 176.870 -0.180 0.000 1.187 155 L CA -0.033 54.701 54.840 -0.177 0.000 0.895 155 L CB 0.705 42.407 42.059 -0.594 0.000 1.147 155 L HN 0.286 nan 8.230 nan 0.000 0.483 156 V N 5.417 125.235 119.914 -0.160 0.000 2.311 156 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 156 V C -0.192 175.738 176.094 -0.273 0.000 1.022 156 V CA -0.480 61.710 62.300 -0.184 0.000 0.830 156 V CB 1.070 32.829 31.823 -0.107 0.000 1.012 156 V HN 0.636 nan 8.190 nan 0.000 0.452 157 K N 4.954 125.133 120.400 -0.367 0.000 2.579 157 K HA 0.600 4.919 4.320 -0.000 0.000 0.250 157 K C 0.281 176.650 176.600 -0.386 0.000 0.952 157 K CA -0.393 55.599 56.287 -0.490 0.000 0.857 157 K CB 1.138 33.138 32.500 -0.834 0.000 1.123 157 K HN 0.312 nan 8.250 nan 0.000 0.433 158 R N 1.235 121.572 120.500 -0.271 0.000 2.383 158 R HA 0.161 4.501 4.340 -0.000 0.000 0.205 158 R C -0.529 175.705 176.300 -0.110 0.000 0.875 158 R CA -0.044 55.967 56.100 -0.148 0.000 1.039 158 R CB 0.110 30.347 30.300 -0.106 0.000 1.267 158 R HN 0.607 nan 8.270 nan 0.000 0.635 159 D N 2.091 122.411 120.400 -0.132 0.000 2.411 159 D HA 0.042 4.682 4.640 -0.000 0.000 0.225 159 D C 1.315 177.567 176.300 -0.080 0.000 1.156 159 D CA -0.125 53.837 54.000 -0.064 0.000 0.874 159 D CB 1.519 42.292 40.800 -0.045 0.000 1.034 159 D HN -0.073 nan 8.370 nan 0.000 0.502 160 V N 2.483 122.399 119.914 0.003 0.000 3.305 160 V HA 0.018 4.138 4.120 -0.000 0.000 0.269 160 V C 1.742 177.934 176.094 0.164 0.000 1.157 160 V CA 0.749 63.088 62.300 0.065 0.000 1.157 160 V CB -0.568 31.328 31.823 0.121 0.000 0.772 160 V HN 0.332 nan 8.190 nan 0.000 0.498 161 R N 1.647 122.226 120.500 0.132 0.000 2.275 161 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 161 R C 0.855 177.241 176.300 0.142 0.000 0.989 161 R CA 0.979 57.170 56.100 0.152 0.000 1.016 161 R CB -0.089 30.283 30.300 0.120 0.000 0.918 161 R HN 0.763 nan 8.270 nan 0.000 0.473 162 T N -0.670 113.936 114.554 0.086 0.000 2.885 162 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 162 T C -2.642 172.060 174.700 0.003 0.000 1.019 162 T CA -2.467 59.658 62.100 0.042 0.000 1.010 162 T CB 2.611 71.474 68.868 -0.009 0.000 1.022 162 T HN -0.200 nan 8.240 nan 0.000 0.466 163 P HA 0.372 nan 4.420 nan 0.000 0.276 163 P C -0.714 176.507 177.300 -0.132 0.000 1.252 163 P CA -0.780 62.146 63.100 -0.290 0.000 0.802 163 P CB 0.954 32.092 31.700 -0.937 0.000 1.035 164 L N 0.848 122.055 121.223 -0.027 0.000 2.289 164 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 164 L C 0.596 177.437 176.870 -0.048 0.000 1.049 164 L CA -0.749 54.071 54.840 -0.033 0.000 0.804 164 L CB 1.102 43.155 42.059 -0.010 0.000 1.195 164 L HN 0.417 nan 8.230 nan 0.000 0.428 165 A N 4.417 127.204 122.820 -0.055 0.000 2.290 165 A HA 0.629 4.949 4.320 -0.000 0.000 0.310 165 A C -0.567 177.023 177.584 0.010 0.000 1.202 165 A CA -0.438 51.569 52.037 -0.050 0.000 0.837 165 A CB 0.963 19.938 19.000 -0.043 0.000 1.139 165 A HN 0.427 nan 8.150 nan 0.000 0.509 166 V N 3.740 123.668 119.914 0.024 0.000 2.347 166 V HA 0.253 4.373 4.120 -0.000 0.000 0.280 166 V C -0.188 175.944 176.094 0.064 0.000 1.021 166 V CA -0.670 61.668 62.300 0.063 0.000 0.847 166 V CB 1.274 33.149 31.823 0.086 0.000 0.990 166 V HN 0.880 nan 8.190 nan 0.000 0.444 167 E N 5.041 125.271 120.200 0.051 0.000 2.223 167 E HA 0.411 4.761 4.350 -0.000 0.000 0.282 167 E C -0.801 175.822 176.600 0.039 0.000 1.046 167 E CA -0.172 56.253 56.400 0.042 0.000 0.857 167 E CB 1.773 31.494 29.700 0.034 0.000 1.055 167 E HN 0.506 nan 8.360 nan 0.000 0.409 168 L N 3.131 124.372 121.223 0.029 0.000 2.287 168 L HA 0.349 4.688 4.340 -0.000 0.000 0.287 168 L C 0.362 177.239 176.870 0.011 0.000 1.022 168 L CA -0.377 54.471 54.840 0.014 0.000 0.814 168 L CB 1.131 43.182 42.059 -0.013 0.000 1.217 168 L HN 0.278 nan 8.230 nan 0.000 0.420 169 E N 2.526 122.737 120.200 0.019 0.000 2.199 169 E HA 0.478 4.828 4.350 -0.000 0.000 0.269 169 E C -1.212 175.399 176.600 0.019 0.000 0.899 169 E CA -0.785 55.625 56.400 0.017 0.000 0.772 169 E CB 3.035 32.748 29.700 0.022 0.000 1.155 169 E HN 0.209 nan 8.360 nan 0.000 0.408 170 V N 4.645 124.565 119.914 0.010 0.000 2.350 170 V HA 0.307 4.427 4.120 -0.000 0.000 0.276 170 V C -0.373 175.733 176.094 0.021 0.000 1.028 170 V CA -0.528 61.781 62.300 0.015 0.000 0.860 170 V CB 0.335 32.155 31.823 -0.006 0.000 0.990 170 V HN 0.483 nan 8.190 nan 0.000 0.453 171 L N 3.340 124.586 121.223 0.037 0.000 2.334 171 L HA 0.573 4.912 4.340 -0.000 0.000 0.276 171 L C -0.067 176.822 176.870 0.033 0.000 1.014 171 L CA -0.722 54.136 54.840 0.030 0.000 0.815 171 L CB 1.707 43.784 42.059 0.030 0.000 1.268 171 L HN 0.461 nan 8.230 nan 0.000 0.428 172 D N 1.640 122.048 120.400 0.013 0.000 2.425 172 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 172 D C 0.466 176.765 176.300 -0.002 0.000 1.147 172 D CA 1.484 55.483 54.000 -0.001 0.000 0.879 172 D CB 0.901 41.694 40.800 -0.012 0.000 1.179 172 D HN 0.792 nan 8.370 nan 0.000 0.456 173 G N 3.228 112.006 108.800 -0.035 0.000 2.757 173 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.638 173 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.638 173 G C 0.104 175.035 174.900 0.052 0.000 1.344 173 G CA -0.253 44.805 45.100 -0.070 0.000 0.855 173 G HN 0.758 nan 8.290 nan 0.000 0.537 174 H N 0.007 119.077 119.070 0.000 0.000 2.672 174 H HA 0.180 4.736 4.556 -0.000 0.000 0.277 174 H C 0.166 175.489 175.328 -0.008 0.000 1.074 174 H CA -0.370 55.676 56.048 -0.004 0.000 1.173 174 H CB 0.405 30.160 29.762 -0.011 0.000 1.558 174 H HN 0.414 nan 8.280 nan 0.000 0.539 175 D N 2.348 122.805 120.400 0.096 0.000 2.443 175 D HA -0.047 4.592 4.640 -0.000 0.000 0.239 175 D C -1.148 175.164 176.300 0.019 0.000 1.136 175 D CA -1.035 52.991 54.000 0.043 0.000 0.879 175 D CB 1.241 42.053 40.800 0.019 0.000 1.195 175 D HN 0.233 nan 8.370 nan 0.000 0.443 176 P HA -0.097 nan 4.420 nan 0.000 0.218 176 P C -0.020 177.248 177.300 -0.054 0.000 1.149 176 P CA 0.908 63.991 63.100 -0.028 0.000 0.817 176 P CB 0.198 31.887 31.700 -0.019 0.000 0.785 177 D N 1.730 122.110 120.400 -0.033 0.000 2.347 177 D HA 0.186 4.826 4.640 -0.000 0.000 0.235 177 D C -2.165 174.120 176.300 -0.026 0.000 1.149 177 D CA -2.154 51.825 54.000 -0.035 0.000 0.850 177 D CB 0.328 41.114 40.800 -0.024 0.000 1.061 177 D HN 0.181 nan 8.370 nan 0.000 0.487 178 P HA 0.097 nan 4.420 nan 0.000 0.266 178 P C 0.732 178.027 177.300 -0.008 0.000 1.195 178 P CA -0.119 62.970 63.100 -0.018 0.000 0.768 178 P CB 0.874 32.559 31.700 -0.026 0.000 0.838 179 G N 3.298 112.098 108.800 0.001 0.000 2.486 179 G HA2 0.207 4.167 3.960 -0.000 0.000 0.272 179 G HA3 0.207 4.167 3.960 -0.000 0.000 0.272 179 G C 0.000 174.899 174.900 -0.002 0.000 1.426 179 G CA -0.749 44.349 45.100 -0.002 0.000 1.058 179 G HN 0.727 nan 8.290 nan 0.000 0.531 180 R N -1.344 119.154 120.500 -0.003 0.000 2.641 180 R HA 0.385 4.725 4.340 -0.000 0.000 0.269 180 R C -0.402 175.898 176.300 -0.000 0.000 1.074 180 R CA -0.799 55.300 56.100 -0.003 0.000 1.133 180 R CB 0.598 30.895 30.300 -0.005 0.000 1.029 180 R HN 0.262 nan 8.270 nan 0.000 0.488 181 L N 3.730 124.953 121.223 -0.000 0.000 2.433 181 L HA 0.093 4.433 4.340 -0.000 0.000 0.275 181 L C 0.339 177.209 176.870 -0.000 0.000 1.128 181 L CA 0.309 55.150 54.840 0.002 0.000 0.875 181 L CB 0.586 42.646 42.059 0.002 0.000 1.171 181 L HN 0.823 nan 8.230 nan 0.000 0.463 182 L N 4.644 125.868 121.223 0.000 0.000 2.298 182 L HA 0.184 4.524 4.340 -0.000 0.000 0.209 182 L C 0.437 177.304 176.870 -0.005 0.000 1.084 182 L CA 0.360 55.198 54.840 -0.003 0.000 0.816 182 L CB -0.068 41.989 42.059 -0.004 0.000 0.967 182 L HN 0.845 nan 8.230 nan 0.000 0.460 183 C N -2.020 117.278 119.300 -0.004 0.000 3.231 183 C HA 0.600 5.060 4.460 -0.000 0.000 0.343 183 C C -1.417 173.570 174.990 -0.004 0.000 1.349 183 C CA -0.979 58.036 59.018 -0.005 0.000 1.209 183 C CB 1.265 28.998 27.740 -0.010 0.000 1.475 183 C HN 0.427 nan 8.230 nan 0.000 0.460 184 Q N 0.595 120.394 119.800 -0.002 0.000 2.482 184 Q HA 0.836 5.176 4.340 -0.000 0.000 0.286 184 Q C -1.362 174.640 176.000 0.003 0.000 1.007 184 Q CA -0.278 55.526 55.803 0.002 0.000 0.801 184 Q CB 2.203 30.945 28.738 0.007 0.000 1.455 184 Q HN 1.112 nan 8.270 nan 0.000 0.398 185 T N -0.305 114.254 114.554 0.008 0.000 2.885 185 T HA 0.476 4.826 4.350 -0.000 0.000 0.322 185 T C -1.940 172.780 174.700 0.033 0.000 1.387 185 T CA -0.750 61.360 62.100 0.017 0.000 1.041 185 T CB 2.007 70.880 68.868 0.009 0.000 1.287 185 T HN 0.677 nan 8.240 nan 0.000 0.491 186 R N 2.441 122.968 120.500 0.044 0.000 2.294 186 R HA 0.405 4.745 4.340 -0.000 0.000 0.319 186 R C -0.836 175.523 176.300 0.098 0.000 0.984 186 R CA -0.582 55.551 56.100 0.054 0.000 0.861 186 R CB 0.572 30.891 30.300 0.032 0.000 1.104 186 R HN 0.759 nan 8.270 nan 0.000 0.451 187 H N 4.126 123.187 119.070 -0.015 0.000 2.638 187 H HA 0.210 4.766 4.556 -0.000 0.000 0.303 187 H C -1.074 174.241 175.328 -0.023 0.000 1.034 187 H CA -0.564 55.472 56.048 -0.020 0.000 1.225 187 H CB 0.972 30.705 29.762 -0.049 0.000 1.394 187 H HN 0.683 nan 8.280 nan 0.000 0.477 188 E N 4.625 124.665 120.200 -0.267 0.000 2.283 188 E HA 0.248 4.598 4.350 -0.000 0.000 0.278 188 E C -0.360 175.950 176.600 -0.484 0.000 1.027 188 E CA -0.488 55.705 56.400 -0.345 0.000 0.843 188 E CB 1.387 30.921 29.700 -0.277 0.000 1.062 188 E HN 0.523 nan 8.360 nan 0.000 0.401 189 R N 2.817 123.062 120.500 -0.425 0.000 2.439 189 R HA 0.320 4.660 4.340 -0.000 0.000 0.310 189 R C -1.197 174.969 176.300 -0.224 0.000 0.955 189 R CA -0.663 55.293 56.100 -0.240 0.000 0.853 189 R CB 1.032 31.267 30.300 -0.109 0.000 1.171 189 R HN 0.466 nan 8.270 nan 0.000 0.449 190 Y N 1.059 121.301 120.300 -0.097 0.000 2.419 190 Y HA 0.297 4.847 4.550 -0.000 0.000 0.328 190 Y C 0.720 176.522 175.900 -0.163 0.000 1.162 190 Y CA -0.476 57.612 58.100 -0.020 0.000 1.174 190 Y CB 0.912 39.383 38.460 0.018 0.000 1.228 190 Y HN 0.514 nan 8.280 nan 0.000 0.473 191 F N 0.297 120.367 119.950 0.200 0.000 2.724 191 F HA 0.269 4.796 4.527 -0.000 0.000 0.306 191 F C -0.127 175.739 175.800 0.110 0.000 1.100 191 F CA -0.061 58.017 58.000 0.131 0.000 1.255 191 F CB 0.620 39.641 39.000 0.034 0.000 1.072 191 F HN 0.182 nan 8.300 nan 0.000 0.589 192 L N 2.699 124.095 121.223 0.287 0.000 2.283 192 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 192 L C -2.444 174.518 176.870 0.154 0.000 1.033 192 L CA -2.286 52.675 54.840 0.202 0.000 0.848 192 L CB 0.141 42.335 42.059 0.225 0.000 1.226 192 L HN -0.226 nan 8.230 nan 0.000 0.429 193 P HA 0.125 nan 4.420 nan 0.000 0.270 193 P C -2.583 174.750 177.300 0.055 0.000 1.227 193 P CA -0.861 62.292 63.100 0.088 0.000 0.788 193 P CB -0.368 31.392 31.700 0.100 0.000 0.926 194 P HA -0.000 nan 4.420 nan 0.000 0.261 194 P C 0.823 178.137 177.300 0.024 0.000 1.203 194 P CA 1.104 64.207 63.100 0.005 0.000 0.767 194 P CB -0.264 31.432 31.700 -0.006 0.000 0.785 195 G N 2.094 110.912 108.800 0.029 0.000 2.159 195 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 195 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 195 G C 0.113 175.041 174.900 0.047 0.000 0.977 195 G CA -0.150 44.973 45.100 0.038 0.000 0.652 195 G HN 0.531 nan 8.290 nan 0.000 0.531 196 V N 1.350 121.302 119.914 0.063 0.000 2.572 196 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 196 V C 1.117 177.288 176.094 0.129 0.000 1.039 196 V CA 0.166 62.517 62.300 0.086 0.000 1.055 196 V CB 0.925 32.820 31.823 0.121 0.000 0.969 196 V HN 0.402 nan 8.190 nan 0.000 0.482 197 R N 4.343 124.907 120.500 0.107 0.000 2.294 197 R HA 0.483 4.823 4.340 -0.000 0.000 0.319 197 R C -0.054 176.292 176.300 0.078 0.000 0.984 197 R CA -0.656 55.498 56.100 0.090 0.000 0.861 197 R CB 1.414 31.749 30.300 0.058 0.000 1.104 197 R HN 0.600 nan 8.270 nan 0.000 0.451 198 R N 2.368 122.894 120.500 0.043 0.000 2.229 198 R HA 0.113 4.453 4.340 -0.000 0.000 0.328 198 R C -0.840 175.349 176.300 -0.185 0.000 1.009 198 R CA -0.251 55.736 56.100 -0.189 0.000 0.864 198 R CB 0.873 31.164 30.300 -0.016 0.000 1.085 198 R HN 0.493 nan 8.270 nan 0.000 0.453 199 E N 6.013 126.044 120.200 -0.282 0.000 2.325 199 E HA 0.275 4.625 4.350 -0.000 0.000 0.248 199 E C -2.509 174.008 176.600 -0.139 0.000 0.912 199 E CA -2.245 54.079 56.400 -0.127 0.000 0.782 199 E CB 1.858 31.543 29.700 -0.025 0.000 1.264 199 E HN 0.526 nan 8.360 nan 0.000 0.417 200 P HA -0.006 nan 4.420 nan 0.000 0.267 200 P C -0.381 176.895 177.300 -0.039 0.000 1.200 200 P CA -0.085 62.978 63.100 -0.062 0.000 0.772 200 P CB 0.682 32.369 31.700 -0.022 0.000 0.855 201 V N 5.410 125.295 119.914 -0.049 0.000 2.384 201 V HA 0.439 4.559 4.120 -0.000 0.000 0.287 201 V C 0.450 176.475 176.094 -0.114 0.000 1.020 201 V CA -0.261 61.965 62.300 -0.124 0.000 0.850 201 V CB 1.207 32.912 31.823 -0.196 0.000 0.987 201 V HN 0.457 nan 8.190 nan 0.000 0.436 202 R N 3.591 124.007 120.500 -0.139 0.000 2.855 202 R HA 0.585 4.925 4.340 -0.000 0.000 0.261 202 R C -1.688 174.536 176.300 -0.126 0.000 1.826 202 R CA -0.247 55.794 56.100 -0.099 0.000 1.435 202 R CB 1.964 32.234 30.300 -0.050 0.000 1.383 202 R HN 0.503 nan 8.270 nan 0.000 0.583 203 V N 1.767 121.566 119.914 -0.190 0.000 2.524 203 V HA 0.587 4.707 4.120 -0.000 0.000 0.297 203 V C 0.881 176.907 176.094 -0.113 0.000 1.035 203 V CA 0.031 62.229 62.300 -0.170 0.000 0.867 203 V CB 1.457 33.090 31.823 -0.316 0.000 1.004 203 V HN 0.936 nan 8.190 nan 0.000 0.426 204 G N 5.875 114.646 108.800 -0.049 0.000 2.565 204 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.295 204 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.295 204 G C 0.827 175.724 174.900 -0.004 0.000 1.165 204 G CA 0.812 45.900 45.100 -0.020 0.000 0.977 204 G HN 1.034 nan 8.290 nan 0.000 0.546 205 R N 0.116 120.630 120.500 0.024 0.000 2.334 205 R HA 0.414 4.754 4.340 -0.000 0.000 0.216 205 R C 0.635 177.041 176.300 0.176 0.000 0.905 205 R CA 0.446 56.605 56.100 0.100 0.000 1.064 205 R CB 0.012 30.404 30.300 0.153 0.000 1.046 205 R HN 0.441 nan 8.270 nan 0.000 0.508 206 V N 3.452 123.368 119.914 0.004 0.000 2.521 206 V HA 0.138 4.258 4.120 -0.000 0.000 0.286 206 V C 0.198 176.294 176.094 0.004 0.000 1.034 206 V CA 0.119 62.360 62.300 -0.098 0.000 1.045 206 V CB 0.677 32.316 31.823 -0.306 0.000 0.974 206 V HN 0.249 nan 8.190 nan 0.000 0.480 207 R N 3.857 124.449 120.500 0.153 0.000 2.476 207 R HA 0.786 5.126 4.340 -0.000 0.000 0.305 207 R C 0.107 176.494 176.300 0.146 0.000 0.965 207 R CA -0.208 55.996 56.100 0.172 0.000 0.867 207 R CB 1.860 32.333 30.300 0.288 0.000 1.176 207 R HN 0.931 nan 8.270 nan 0.000 0.447 208 G N 0.219 109.069 108.800 0.083 0.000 2.427 208 G HA2 0.380 4.340 3.960 -0.000 0.000 0.306 208 G HA3 0.380 4.340 3.960 -0.000 0.000 0.306 208 G C -1.518 173.384 174.900 0.003 0.000 1.280 208 G CA -0.338 44.774 45.100 0.021 0.000 0.837 208 G HN 0.278 nan 8.290 nan 0.000 0.482 209 T N 0.445 114.986 114.554 -0.022 0.000 2.928 209 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 209 T C -1.165 173.419 174.700 -0.194 0.000 1.000 209 T CA -0.322 61.700 62.100 -0.130 0.000 0.989 209 T CB 1.759 70.538 68.868 -0.147 0.000 1.005 209 T HN 0.642 nan 8.240 nan 0.000 0.442 210 L N 3.762 124.824 121.223 -0.268 0.000 2.307 210 L HA 0.739 5.079 4.340 -0.000 0.000 0.282 210 L C -1.579 175.011 176.870 -0.467 0.000 1.051 210 L CA -0.359 54.363 54.840 -0.196 0.000 0.804 210 L CB 0.151 42.172 42.059 -0.063 0.000 1.197 210 L HN 0.553 nan 8.230 nan 0.000 0.431 211 F N 5.494 125.442 119.950 -0.002 0.000 2.482 211 F HA 0.626 5.153 4.527 -0.000 0.000 0.331 211 F C -0.443 175.309 175.800 -0.080 0.000 1.115 211 F CA -0.495 57.498 58.000 -0.012 0.000 0.955 211 F CB 1.493 40.507 39.000 0.023 0.000 1.136 211 F HN 0.227 nan 8.300 nan 0.000 0.452 212 L N 4.459 125.699 121.223 0.028 0.000 2.381 212 L HA 0.602 4.942 4.340 -0.000 0.000 0.268 212 L C -2.498 174.216 176.870 -0.261 0.000 0.997 212 L CA -2.245 52.483 54.840 -0.186 0.000 0.818 212 L CB 2.298 44.289 42.059 -0.114 0.000 1.310 212 L HN 0.325 nan 8.230 nan 0.000 0.416 213 P HA 0.135 nan 4.420 nan 0.000 0.274 213 P C -2.596 174.575 177.300 -0.215 0.000 1.260 213 P CA -1.085 61.749 63.100 -0.444 0.000 0.793 213 P CB -0.328 30.963 31.700 -0.682 0.000 1.048 214 P HA 0.051 nan 4.420 nan 0.000 0.272 214 P C -0.236 177.199 177.300 0.225 0.000 1.223 214 P CA 0.195 63.346 63.100 0.084 0.000 0.784 214 P CB 0.470 32.209 31.700 0.065 0.000 0.923 215 E N 2.336 122.668 120.200 0.220 0.000 2.438 215 E HA 0.099 4.449 4.350 -0.000 0.000 0.261 215 E C -1.602 175.089 176.600 0.151 0.000 1.103 215 E CA -0.930 55.606 56.400 0.226 0.000 0.959 215 E CB -0.433 29.346 29.700 0.133 0.000 0.958 215 E HN 0.479 nan 8.360 nan 0.000 0.447 216 P HA 0.218 nan 4.420 nan 0.000 0.287 216 P C -0.276 176.913 177.300 -0.185 0.000 1.270 216 P CA -0.528 62.576 63.100 0.006 0.000 0.844 216 P CB 1.272 32.949 31.700 -0.038 0.000 1.068 217 G N 1.897 110.423 108.800 -0.457 0.000 2.508 217 G HA2 0.490 4.450 3.960 -0.000 0.000 0.278 217 G HA3 0.490 4.450 3.960 -0.000 0.000 0.278 217 G C -2.197 172.354 174.900 -0.581 0.000 1.389 217 G CA -0.847 43.550 45.100 -1.171 0.000 1.050 217 G HN 0.482 nan 8.290 nan 0.000 0.522 218 P HA 0.551 nan 4.420 nan 0.000 0.280 218 P C -1.435 175.460 177.300 -0.676 0.000 1.272 218 P CA -0.465 62.283 63.100 -0.587 0.000 0.819 218 P CB 1.109 32.670 31.700 -0.231 0.000 1.122 219 F N -1.228 118.722 119.950 0.000 0.000 2.561 219 F HA 0.465 4.992 4.527 -0.000 0.000 0.321 219 F C -2.177 173.630 175.800 0.011 0.000 1.065 219 F CA -2.820 55.175 58.000 -0.007 0.000 0.934 219 F CB 0.846 39.841 39.000 -0.007 0.000 1.215 219 F HN 0.073 nan 8.300 nan 0.000 0.471 220 P HA 0.195 nan 4.420 nan 0.000 0.268 220 P C -0.222 177.189 177.300 0.185 0.000 1.204 220 P CA -0.133 63.081 63.100 0.190 0.000 0.768 220 P CB 0.530 32.390 31.700 0.266 0.000 0.842 221 G N 3.033 111.879 108.800 0.075 0.000 2.356 221 G HA2 0.650 4.610 3.960 -0.000 0.000 0.322 221 G HA3 0.650 4.610 3.960 -0.000 0.000 0.322 221 G C -0.881 173.954 174.900 -0.108 0.000 1.125 221 G CA -0.600 44.505 45.100 0.008 0.000 0.885 221 G HN 0.396 nan 8.290 nan 0.000 0.467 222 I N 1.430 121.898 120.570 -0.170 0.000 2.545 222 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 222 I C -0.419 175.608 176.117 -0.150 0.000 1.040 222 I CA -1.070 60.044 61.300 -0.310 0.000 1.068 222 I CB 2.600 40.221 38.000 -0.632 0.000 1.251 222 I HN 0.086 nan 8.210 nan 0.000 0.424 223 V N 4.898 124.748 119.914 -0.106 0.000 2.407 223 V HA 0.274 4.393 4.120 -0.000 0.000 0.278 223 V C -0.049 176.035 176.094 -0.016 0.000 1.037 223 V CA -0.247 62.046 62.300 -0.013 0.000 0.900 223 V CB 1.358 33.206 31.823 0.041 0.000 0.983 223 V HN 0.715 nan 8.190 nan 0.000 0.459 227 G N -0.336 108.690 108.800 0.377 0.000 2.574 227 G HA2 0.498 4.458 3.960 -0.000 0.000 0.248 227 G HA3 0.498 4.458 3.960 -0.000 0.000 0.248 227 G C -0.359 174.735 174.900 0.324 0.000 1.422 227 G CA 0.045 45.346 45.100 0.335 0.000 1.051 227 G HN 0.788 nan 8.290 nan 0.000 0.560 228 T N -2.934 111.799 114.554 0.299 0.000 2.937 228 T HA 0.423 4.773 4.350 -0.000 0.000 0.316 228 T C 1.120 175.941 174.700 0.201 0.000 1.079 228 T CA 0.858 63.155 62.100 0.329 0.000 1.131 228 T CB 1.201 70.228 68.868 0.265 0.000 1.000 228 T HN 1.981 nan 8.240 nan 0.000 0.549 229 G N 0.231 109.133 108.800 0.171 0.000 2.977 229 G HA2 0.427 4.387 3.960 -0.000 0.000 0.211 229 G HA3 0.427 4.387 3.960 -0.000 0.000 0.211 229 G C 0.735 175.514 174.900 -0.202 0.000 0.994 229 G CA 0.319 45.426 45.100 0.012 0.000 0.795 229 G HN 2.186 nan 8.290 nan 0.000 0.518 230 G N -0.337 108.102 108.800 -0.600 0.000 2.888 230 G HA2 0.447 4.407 3.960 -0.000 0.000 0.441 230 G HA3 0.447 4.407 3.960 -0.000 0.000 0.441 230 G C 1.476 176.070 174.900 -0.510 0.000 1.461 230 G CA 1.110 45.609 45.100 -1.003 0.000 0.897 230 G HN 2.622 nan 8.290 nan 0.000 0.547 231 G N -1.684 106.875 108.800 -0.402 0.000 2.632 231 G HA2 0.346 4.306 3.960 -0.000 0.000 0.224 231 G HA3 0.346 4.306 3.960 -0.000 0.000 0.224 231 G C -0.500 174.128 174.900 -0.453 0.000 1.341 231 G CA 0.423 45.394 45.100 -0.215 0.000 0.880 231 G HN 2.373 nan 8.290 nan 0.000 0.566 232 L N -0.275 120.650 121.223 -0.496 0.000 2.482 232 L HA 0.714 5.054 4.340 -0.000 0.000 0.269 232 L C -0.404 176.258 176.870 -0.348 0.000 0.967 232 L CA -0.617 53.892 54.840 -0.551 0.000 0.851 232 L CB 1.519 42.994 42.059 -0.973 0.000 1.242 232 L HN 0.666 nan 8.230 nan 0.000 0.404 233 L N 4.980 125.988 121.223 -0.359 0.000 2.264 233 L HA 0.458 4.797 4.340 -0.000 0.000 0.289 233 L C 0.643 177.310 176.870 -0.338 0.000 1.044 233 L CA -0.209 54.346 54.840 -0.475 0.000 0.807 233 L CB 1.279 42.685 42.059 -1.088 0.000 1.192 233 L HN 0.709 nan 8.230 nan 0.000 0.425 234 E N 1.830 121.908 120.200 -0.203 0.000 2.460 234 E HA -0.067 4.283 4.350 -0.000 0.000 0.200 234 E C 1.217 177.726 176.600 -0.151 0.000 1.011 234 E CA 0.315 56.698 56.400 -0.028 0.000 0.912 234 E CB 0.357 30.182 29.700 0.209 0.000 0.953 234 E HN 0.773 nan 8.360 nan 0.000 0.494 235 Y N 0.203 120.446 120.300 -0.095 0.000 2.352 235 Y HA 0.021 4.571 4.550 -0.000 0.000 0.292 235 Y C 2.160 178.118 175.900 0.097 0.000 1.136 235 Y CA 0.585 58.662 58.100 -0.038 0.000 1.227 235 Y CB -0.330 38.063 38.460 -0.112 0.000 0.991 235 Y HN -0.163 nan 8.280 nan 0.000 0.545 236 R N 1.141 121.578 120.500 -0.105 0.000 2.062 236 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 236 R C 2.471 178.872 176.300 0.170 0.000 1.125 236 R CA 1.112 57.299 56.100 0.146 0.000 0.966 236 R CB -0.511 29.858 30.300 0.115 0.000 0.861 236 R HN 0.414 nan 8.270 nan 0.000 0.433 237 A N 0.688 123.518 122.820 0.017 0.000 1.883 237 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 237 A C 2.187 179.633 177.584 -0.229 0.000 1.186 237 A CA 2.140 54.169 52.037 -0.014 0.000 0.624 237 A CB -0.826 18.245 19.000 0.119 0.000 0.822 237 A HN 0.612 nan 8.150 nan 0.000 0.444 238 S N 0.031 115.315 115.700 -0.693 0.000 2.368 238 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 238 S C 1.933 176.463 174.600 -0.117 0.000 1.030 238 S CA 1.476 59.174 58.200 -0.836 0.000 0.999 238 S CB -0.800 61.856 63.200 -0.906 0.000 0.844 238 S HN 0.438 nan 8.310 nan 0.000 0.459 239 L N 0.181 121.471 121.223 0.112 0.000 2.046 239 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 239 L C 2.691 179.821 176.870 0.432 0.000 1.077 239 L CA 1.069 56.105 54.840 0.326 0.000 0.747 239 L CB -0.558 41.752 42.059 0.419 0.000 0.896 239 L HN 0.321 nan 8.230 nan 0.000 0.432 240 L N 0.095 121.566 121.223 0.413 0.000 2.141 240 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 240 L C 2.577 179.575 176.870 0.212 0.000 1.094 240 L CA 1.723 56.711 54.840 0.247 0.000 0.763 240 L CB -0.708 41.409 42.059 0.096 0.000 0.908 240 L HN 0.133 nan 8.230 nan 0.000 0.437 241 A N -0.578 122.333 122.820 0.151 0.000 2.076 241 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 241 A C 2.208 179.830 177.584 0.063 0.000 1.160 241 A CA 1.281 53.379 52.037 0.102 0.000 0.653 241 A CB -1.380 17.681 19.000 0.102 0.000 0.801 241 A HN 0.509 nan 8.150 nan 0.000 0.455 242 G N -0.962 107.907 108.800 0.116 0.000 2.679 242 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.212 242 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.212 242 G C 1.148 176.102 174.900 0.091 0.000 1.137 242 G CA 0.527 45.688 45.100 0.103 0.000 0.787 242 G HN 0.409 nan 8.290 nan 0.000 0.534 243 K N -0.023 120.439 120.400 0.103 0.000 2.373 243 K HA 0.258 4.578 4.320 -0.000 0.000 0.202 243 K C 1.325 177.846 176.600 -0.131 0.000 1.025 243 K CA 0.308 56.640 56.287 0.075 0.000 1.115 243 K CB 0.802 33.417 32.500 0.191 0.000 0.858 243 K HN 0.303 nan 8.250 nan 0.000 0.525 244 G N 1.259 109.954 108.800 -0.174 0.000 2.148 244 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.203 244 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.203 244 G C -0.353 174.310 174.900 -0.396 0.000 0.993 244 G CA -0.554 44.390 45.100 -0.260 0.000 0.661 244 G HN 0.166 nan 8.290 nan 0.000 0.518 245 F N 1.049 120.953 119.950 -0.077 0.000 2.450 245 F HA 0.759 5.286 4.527 -0.000 0.000 0.332 245 F C 0.683 176.385 175.800 -0.163 0.000 1.093 245 F CA -0.639 57.298 58.000 -0.106 0.000 1.003 245 F CB 1.912 40.804 39.000 -0.179 0.000 1.151 245 F HN 0.264 nan 8.300 nan 0.000 0.474 246 A N 2.981 125.851 122.820 0.083 0.000 2.347 246 A HA 0.655 4.975 4.320 -0.000 0.000 0.287 246 A C -0.428 177.175 177.584 0.031 0.000 1.199 246 A CA -0.283 51.758 52.037 0.006 0.000 0.851 246 A CB -0.161 18.863 19.000 0.039 0.000 1.118 246 A HN 0.594 nan 8.150 nan 0.000 0.525 250 L N 2.829 124.130 121.223 0.129 0.000 2.287 250 L HA 0.871 5.210 4.340 -0.000 0.000 0.287 250 L C 0.374 177.355 176.870 0.185 0.000 1.022 250 L CA 0.107 55.039 54.840 0.155 0.000 0.814 250 L CB 1.285 43.473 42.059 0.216 0.000 1.217 250 L HN 1.236 nan 8.230 nan 0.000 0.420 251 A N 4.223 127.089 122.820 0.076 0.000 2.302 251 A HA 0.528 4.848 4.320 -0.000 0.000 0.285 251 A C -0.466 177.238 177.584 0.199 0.000 1.105 251 A CA 0.145 52.170 52.037 -0.020 0.000 0.816 251 A CB 0.249 19.099 19.000 -0.250 0.000 1.067 251 A HN 0.958 nan 8.150 nan 0.000 0.489 252 Y N -1.673 118.662 120.300 0.059 0.000 2.590 252 Y HA 0.470 5.020 4.550 -0.000 0.000 0.263 252 Y C -0.311 175.620 175.900 0.051 0.000 1.069 252 Y CA -0.480 57.579 58.100 -0.067 0.000 1.242 252 Y CB -0.462 38.069 38.460 0.118 0.000 1.357 252 Y HN 0.742 nan 8.280 nan 0.000 0.556 253 Y N -1.563 118.594 120.300 -0.238 0.000 2.624 253 Y HA 0.515 5.065 4.550 -0.000 0.000 0.334 253 Y C -0.072 175.778 175.900 -0.083 0.000 1.155 253 Y CA -2.103 55.928 58.100 -0.115 0.000 1.046 253 Y CB 0.677 39.114 38.460 -0.038 0.000 1.316 253 Y HN -0.008 nan 8.280 nan 0.000 0.457 254 N N 1.306 119.996 118.700 -0.017 0.000 2.714 254 N HA -0.281 4.459 4.740 -0.000 0.000 0.253 254 N C -2.008 173.477 175.510 -0.041 0.000 1.024 254 N CA 1.693 54.699 53.050 -0.074 0.000 0.726 254 N CB -1.215 37.179 38.487 -0.155 0.000 0.908 254 N HN 0.923 nan 8.380 nan 0.000 0.542 255 Y N -0.248 119.966 120.300 -0.144 0.000 2.390 255 Y HA 0.368 4.918 4.550 -0.000 0.000 0.324 255 Y C 0.623 176.479 175.900 -0.073 0.000 1.151 255 Y CA 0.085 58.113 58.100 -0.121 0.000 1.053 255 Y CB 0.763 39.135 38.460 -0.146 0.000 1.277 255 Y HN 0.379 nan 8.280 nan 0.000 0.432 256 E N 1.240 121.094 120.200 -0.576 0.000 3.374 256 E HA -0.355 3.995 4.350 -0.000 0.000 0.375 256 E C -0.051 176.445 176.600 -0.173 0.000 1.535 256 E CA 1.876 58.028 56.400 -0.413 0.000 1.664 256 E CB -0.612 28.791 29.700 -0.494 0.000 1.707 256 E HN 0.875 nan 8.360 nan 0.000 0.469 257 D N 1.510 121.844 120.400 -0.110 0.000 2.325 257 D HA 0.105 4.745 4.640 -0.000 0.000 0.225 257 D C 0.589 176.876 176.300 -0.021 0.000 1.096 257 D CA 0.153 54.121 54.000 -0.053 0.000 0.844 257 D CB -0.336 40.440 40.800 -0.041 0.000 0.925 257 D HN 0.169 nan 8.370 nan 0.000 0.513 258 L N 0.450 121.666 121.223 -0.012 0.000 2.473 258 L HA 0.217 4.557 4.340 -0.000 0.000 0.268 258 L C -1.765 175.110 176.870 0.008 0.000 1.215 258 L CA -1.671 53.164 54.840 -0.008 0.000 0.823 258 L CB -0.122 41.934 42.059 -0.004 0.000 1.099 258 L HN -0.198 nan 8.230 nan 0.000 0.483 259 P HA -0.029 nan 4.420 nan 0.000 0.264 259 P C -0.184 177.173 177.300 0.095 0.000 1.183 259 P CA 0.024 63.151 63.100 0.045 0.000 0.763 259 P CB 0.563 32.291 31.700 0.047 0.000 0.807 260 K N 1.081 121.533 120.400 0.086 0.000 2.283 260 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 260 K C 0.978 177.704 176.600 0.209 0.000 1.048 260 K CA 1.175 57.531 56.287 0.115 0.000 0.948 260 K CB -0.121 32.419 32.500 0.068 0.000 0.742 260 K HN 0.503 nan 8.250 nan 0.000 0.458 264 T N 1.875 116.384 114.554 -0.074 0.000 2.881 264 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 264 T C -0.518 174.087 174.700 -0.159 0.000 1.000 264 T CA -0.358 61.660 62.100 -0.136 0.000 0.978 264 T CB 1.621 70.400 68.868 -0.149 0.000 0.997 264 T HN -0.051 nan 8.240 nan 0.000 0.443 265 L N 3.393 124.505 121.223 -0.186 0.000 2.346 265 L HA 0.518 4.857 4.340 -0.000 0.000 0.276 265 L C -0.250 176.518 176.870 -0.169 0.000 1.006 265 L CA -1.013 53.787 54.840 -0.067 0.000 0.817 265 L CB 1.466 43.570 42.059 0.074 0.000 1.272 265 L HN 0.586 nan 8.230 nan 0.000 0.421 266 H N 4.962 124.142 119.070 0.183 0.000 2.581 266 H HA 0.216 4.771 4.556 -0.000 0.000 0.308 266 H C 0.760 176.293 175.328 0.342 0.000 1.040 266 H CA -0.451 55.715 56.048 0.196 0.000 1.231 266 H CB 2.258 32.114 29.762 0.157 0.000 1.396 266 H HN 0.606 nan 8.280 nan 0.000 0.467 267 L N 1.987 123.422 121.223 0.353 0.000 2.261 267 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 267 L C 1.727 178.836 176.870 0.398 0.000 1.114 267 L CA 1.099 56.136 54.840 0.329 0.000 0.777 267 L CB 0.002 41.986 42.059 -0.125 0.000 0.910 267 L HN 0.568 nan 8.230 nan 0.000 0.440 268 E N -0.731 119.743 120.200 0.456 0.000 2.097 268 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 268 E C 1.822 178.577 176.600 0.259 0.000 1.000 268 E CA 1.586 58.206 56.400 0.367 0.000 0.804 268 E CB -0.367 29.498 29.700 0.274 0.000 0.740 268 E HN 0.464 nan 8.360 nan 0.000 0.454 269 Y N -0.122 120.263 120.300 0.143 0.000 2.165 269 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 269 Y C 1.628 177.459 175.900 -0.116 0.000 1.155 269 Y CA 1.704 59.781 58.100 -0.038 0.000 1.164 269 Y CB -0.292 38.068 38.460 -0.166 0.000 0.978 269 Y HN 0.029 nan 8.280 nan 0.000 0.513 270 F N 0.284 120.296 119.950 0.102 0.000 2.259 270 F HA -0.072 4.454 4.527 -0.000 0.000 0.298 270 F C 2.535 178.305 175.800 -0.049 0.000 1.088 270 F CA 1.546 59.542 58.000 -0.007 0.000 1.358 270 F CB -0.591 38.435 39.000 0.043 0.000 1.040 270 F HN 0.106 nan 8.300 nan 0.000 0.505 271 E N 0.763 121.058 120.200 0.159 0.000 2.051 271 E HA -0.233 4.116 4.350 -0.000 0.000 0.192 271 E C 1.964 178.594 176.600 0.049 0.000 0.991 271 E CA 1.554 58.015 56.400 0.102 0.000 0.799 271 E CB -0.058 29.732 29.700 0.149 0.000 0.748 271 E HN 0.453 nan 8.360 nan 0.000 0.449 272 E N 0.711 120.911 120.200 0.000 0.000 2.070 272 E HA -0.172 4.177 4.350 -0.000 0.000 0.197 272 E C 0.940 177.500 176.600 -0.067 0.000 1.004 272 E CA 0.808 57.181 56.400 -0.046 0.000 0.805 272 E CB -0.223 29.410 29.700 -0.110 0.000 0.744 272 E HN 0.306 nan 8.360 nan 0.000 0.451 276 Y N 3.066 123.364 120.300 -0.003 0.000 2.128 276 Y HA 0.033 4.583 4.550 -0.000 0.000 0.284 276 Y C 2.227 178.157 175.900 0.051 0.000 1.154 276 Y CA 1.673 59.781 58.100 0.014 0.000 1.149 276 Y CB -0.398 38.058 38.460 -0.006 0.000 0.976 276 Y HN 0.082 nan 8.280 nan 0.000 0.505 277 L N -0.549 120.662 121.223 -0.020 0.000 2.017 277 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 277 L C 2.295 179.107 176.870 -0.097 0.000 1.073 277 L CA 1.518 56.305 54.840 -0.088 0.000 0.745 277 L CB -0.594 41.484 42.059 0.032 0.000 0.894 277 L HN 0.382 nan 8.230 nan 0.000 0.432 278 L N -0.079 121.115 121.223 -0.048 0.000 2.141 278 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 278 L C 2.792 179.636 176.870 -0.044 0.000 1.094 278 L CA 2.022 56.845 54.840 -0.029 0.000 0.763 278 L CB -0.669 41.384 42.059 -0.008 0.000 0.908 278 L HN 0.395 nan 8.230 nan 0.000 0.437 279 S N -2.284 113.365 115.700 -0.086 0.000 2.562 279 S HA -0.083 4.387 4.470 -0.000 0.000 0.221 279 S C 1.122 175.642 174.600 -0.132 0.000 0.975 279 S CA -0.313 57.830 58.200 -0.095 0.000 0.918 279 S CB -0.720 62.428 63.200 -0.087 0.000 0.772 279 S HN 0.474 nan 8.310 nan 0.000 0.531 280 H N 3.730 122.644 119.070 -0.261 0.000 2.848 280 H HA 0.166 4.722 4.556 -0.000 0.000 0.341 280 H C -1.552 173.708 175.328 -0.113 0.000 1.060 280 H CA -0.968 54.938 56.048 -0.237 0.000 1.444 280 H CB 1.423 31.028 29.762 -0.263 0.000 1.446 280 H HN 0.149 nan 8.280 nan 0.000 0.583 281 P HA -0.090 nan 4.420 nan 0.000 0.228 281 P C 0.178 177.516 177.300 0.063 0.000 1.151 281 P CA 1.155 64.211 63.100 -0.074 0.000 0.770 281 P CB 0.366 31.975 31.700 -0.152 0.000 0.786 282 E N -0.947 119.443 120.200 0.317 0.000 2.538 282 E HA 0.163 4.513 4.350 -0.000 0.000 0.207 282 E C -0.209 176.481 176.600 0.149 0.000 1.002 282 E CA -0.179 56.338 56.400 0.195 0.000 0.952 282 E CB 0.964 30.852 29.700 0.314 0.000 1.031 282 E HN 0.026 nan 8.360 nan 0.000 0.476 283 V N 1.816 121.817 119.914 0.145 0.000 2.427 283 V HA 0.101 4.221 4.120 -0.000 0.000 0.286 283 V C 1.141 177.254 176.094 0.032 0.000 1.034 283 V CA -0.128 62.220 62.300 0.081 0.000 0.893 283 V CB 1.765 33.614 31.823 0.043 0.000 0.982 283 V HN 0.064 nan 8.190 nan 0.000 0.452 284 K N 3.374 123.790 120.400 0.026 0.000 2.007 284 K HA 0.237 4.557 4.320 -0.000 0.000 0.206 284 K C 1.015 177.616 176.600 0.001 0.000 1.047 284 K CA 1.189 57.475 56.287 -0.001 0.000 0.937 284 K CB -0.240 32.263 32.500 0.006 0.000 0.718 284 K HN 1.098 nan 8.250 nan 0.000 0.438 285 G N -0.030 108.776 108.800 0.011 0.000 2.741 285 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.222 285 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.222 285 G C -1.776 173.126 174.900 0.004 0.000 1.364 285 G CA -0.173 44.929 45.100 0.004 0.000 0.866 285 G HN 0.263 nan 8.290 nan 0.000 0.555 286 P HA 0.251 nan 4.420 nan 0.000 0.236 286 P C 1.023 178.322 177.300 -0.003 0.000 1.177 286 P CA 1.870 64.969 63.100 -0.003 0.000 0.773 286 P CB 0.278 31.976 31.700 -0.004 0.000 0.878 287 G N -0.061 108.737 108.800 -0.003 0.000 3.013 287 G HA2 0.572 4.532 3.960 -0.000 0.000 0.278 287 G HA3 0.572 4.532 3.960 -0.000 0.000 0.278 287 G C -0.876 174.019 174.900 -0.009 0.000 1.353 287 G CA -0.435 44.661 45.100 -0.008 0.000 1.043 287 G HN 0.049 nan 8.290 nan 0.000 0.523 288 V N -2.492 117.412 119.914 -0.017 0.000 2.994 288 V HA 0.963 5.083 4.120 -0.000 0.000 0.318 288 V C 0.576 176.644 176.094 -0.043 0.000 1.085 288 V CA -0.346 61.934 62.300 -0.032 0.000 0.998 288 V CB 1.387 33.191 31.823 -0.032 0.000 1.063 288 V HN 1.148 nan 8.190 nan 0.000 0.447 289 G N 1.076 109.812 108.800 -0.107 0.000 2.451 289 G HA2 0.661 4.621 3.960 -0.000 0.000 0.303 289 G HA3 0.661 4.621 3.960 -0.000 0.000 0.303 289 G C -1.005 173.826 174.900 -0.115 0.000 1.166 289 G CA -0.892 44.148 45.100 -0.100 0.000 0.884 289 G HN 0.823 nan 8.290 nan 0.000 0.514 290 L N 0.754 122.005 121.223 0.045 0.000 2.362 290 L HA 0.525 4.864 4.340 -0.000 0.000 0.275 290 L C -0.997 175.963 176.870 0.149 0.000 0.998 290 L CA -0.930 53.931 54.840 0.035 0.000 0.820 290 L CB 2.124 44.203 42.059 0.033 0.000 1.270 290 L HN 0.351 nan 8.230 nan 0.000 0.415 291 L N 2.624 123.882 121.223 0.058 0.000 2.372 291 L HA 0.892 5.232 4.340 -0.000 0.000 0.274 291 L C -0.381 176.465 176.870 -0.041 0.000 0.988 291 L CA 0.170 55.061 54.840 0.085 0.000 0.833 291 L CB 1.673 43.788 42.059 0.094 0.000 1.236 291 L HN 0.571 nan 8.230 nan 0.000 0.410 292 G N 4.918 113.673 108.800 -0.074 0.000 2.620 292 G HA2 0.630 4.590 3.960 -0.000 0.000 0.301 292 G HA3 0.630 4.590 3.960 -0.000 0.000 0.301 292 G C -1.951 172.859 174.900 -0.150 0.000 1.347 292 G CA -0.535 44.494 45.100 -0.118 0.000 0.971 292 G HN 0.722 nan 8.290 nan 0.000 0.488 293 I N 0.876 121.318 120.570 -0.213 0.000 2.646 293 I HA 0.536 4.706 4.170 -0.000 0.000 0.299 293 I C 0.830 176.913 176.117 -0.057 0.000 1.036 293 I CA 0.055 61.244 61.300 -0.184 0.000 1.074 293 I CB 1.853 39.658 38.000 -0.325 0.000 1.258 293 I HN 0.891 nan 8.210 nan 0.000 0.430 294 S N 3.942 119.649 115.700 0.012 0.000 3.949 294 S HA -0.375 4.095 4.470 -0.000 0.000 0.626 294 S C 1.104 175.917 174.600 0.355 0.000 2.168 294 S CA 1.144 59.456 58.200 0.186 0.000 4.124 294 S CB -1.095 62.131 63.200 0.045 0.000 0.220 294 S HN 0.919 nan 8.310 nan 0.000 0.750 295 K N 2.358 122.933 120.400 0.293 0.000 2.218 295 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 295 K C 2.057 178.757 176.600 0.165 0.000 1.046 295 K CA 2.275 58.744 56.287 0.303 0.000 0.933 295 K CB -1.148 31.534 32.500 0.303 0.000 0.728 295 K HN 0.614 nan 8.250 nan 0.000 0.454 296 G N -0.654 108.244 108.800 0.164 0.000 2.422 296 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 296 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 296 G C 1.535 176.428 174.900 -0.013 0.000 1.146 296 G CA 0.679 45.823 45.100 0.073 0.000 0.769 296 G HN 0.477 nan 8.290 nan 0.000 0.547 297 G N 0.264 109.072 108.800 0.013 0.000 2.394 297 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 297 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 297 G C 1.445 176.311 174.900 -0.058 0.000 1.165 297 G CA 1.036 46.120 45.100 -0.026 0.000 0.784 297 G HN 0.507 nan 8.290 nan 0.000 0.535 298 E N 0.195 120.380 120.200 -0.025 0.000 2.065 298 E HA -0.176 4.174 4.350 -0.000 0.000 0.201 298 E C 2.470 178.971 176.600 -0.165 0.000 1.016 298 E CA 1.100 57.428 56.400 -0.121 0.000 0.818 298 E CB -0.268 29.394 29.700 -0.062 0.000 0.749 298 E HN 0.437 nan 8.360 nan 0.000 0.453 299 L N 0.307 121.413 121.223 -0.194 0.000 2.127 299 L HA -0.250 4.089 4.340 -0.000 0.000 0.211 299 L C 2.824 179.543 176.870 -0.252 0.000 1.089 299 L CA 0.926 55.563 54.840 -0.337 0.000 0.757 299 L CB -0.389 41.343 42.059 -0.544 0.000 0.899 299 L HN 0.408 nan 8.230 nan 0.000 0.434 300 C N -0.158 119.055 119.300 -0.146 0.000 2.413 300 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 300 C C 2.728 177.704 174.990 -0.023 0.000 1.248 300 C CA 0.685 59.661 59.018 -0.069 0.000 1.742 300 C CB -0.863 26.853 27.740 -0.040 0.000 2.017 300 C HN 0.444 nan 8.230 nan 0.000 0.481 301 L N 0.195 121.373 121.223 -0.074 0.000 2.027 301 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 301 L C 1.789 178.624 176.870 -0.058 0.000 1.074 301 L CA 0.735 55.525 54.840 -0.083 0.000 0.745 301 L CB -0.833 41.100 42.059 -0.211 0.000 0.898 301 L HN 0.239 nan 8.230 nan 0.000 0.433 305 S N -0.362 115.321 115.700 -0.028 0.000 2.371 305 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 305 S C 1.355 175.759 174.600 -0.326 0.000 1.029 305 S CA 1.738 59.809 58.200 -0.216 0.000 0.978 305 S CB -0.378 62.583 63.200 -0.398 0.000 0.833 305 S HN 0.483 nan 8.310 nan 0.000 0.466 306 F N 0.941 120.836 119.950 -0.090 0.000 2.582 306 F HA 0.401 4.928 4.527 -0.000 0.000 0.290 306 F C 0.635 176.345 175.800 -0.150 0.000 1.115 306 F CA 0.017 57.941 58.000 -0.127 0.000 1.445 306 F CB 0.040 38.862 39.000 -0.296 0.000 1.126 306 F HN -0.017 nan 8.300 nan 0.000 0.574 307 L N 0.110 121.334 121.223 0.002 0.000 2.334 307 L HA 0.444 4.784 4.340 -0.000 0.000 0.270 307 L C 0.074 176.957 176.870 0.021 0.000 1.018 307 L CA -1.176 53.659 54.840 -0.008 0.000 0.811 307 L CB 0.972 43.000 42.059 -0.052 0.000 1.271 307 L HN -0.294 nan 8.230 nan 0.000 0.443 308 K N 0.586 121.011 120.400 0.042 0.000 2.087 308 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 308 K C 0.714 177.324 176.600 0.017 0.000 0.988 308 K CA 0.258 56.562 56.287 0.029 0.000 0.915 308 K CB 1.419 33.945 32.500 0.043 0.000 1.043 308 K HN 0.863 nan 8.250 nan 0.000 0.457 309 G N 0.897 109.699 108.800 0.003 0.000 2.157 309 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 309 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 309 G C -0.050 174.841 174.900 -0.015 0.000 0.982 309 G CA -0.249 44.850 45.100 -0.001 0.000 0.650 309 G HN 0.462 nan 8.290 nan 0.000 0.527 310 I N 2.010 122.562 120.570 -0.031 0.000 2.291 310 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 310 I C 1.641 177.705 176.117 -0.088 0.000 1.050 310 I CA -0.138 61.131 61.300 -0.051 0.000 1.245 310 I CB 1.408 39.375 38.000 -0.055 0.000 1.405 310 I HN 0.035 nan 8.210 nan 0.000 0.478 311 T N 4.549 119.060 114.554 -0.071 0.000 2.809 311 T HA 0.204 4.553 4.350 -0.000 0.000 0.260 311 T C 0.617 175.221 174.700 -0.161 0.000 1.039 311 T CA 0.798 62.845 62.100 -0.088 0.000 1.141 311 T CB 0.187 69.034 68.868 -0.035 0.000 0.869 311 T HN 0.671 nan 8.240 nan 0.000 0.437 312 A N -0.072 122.684 122.820 -0.107 0.000 2.594 312 A HA 0.820 5.140 4.320 -0.000 0.000 0.295 312 A C -1.645 175.989 177.584 0.084 0.000 1.071 312 A CA -0.551 51.423 52.037 -0.105 0.000 0.685 312 A CB 1.375 20.278 19.000 -0.162 0.000 1.285 312 A HN 0.422 nan 8.150 nan 0.000 0.405 313 A N 0.712 123.563 122.820 0.053 0.000 2.398 313 A HA 0.673 4.993 4.320 -0.000 0.000 0.301 313 A C -1.188 176.342 177.584 -0.090 0.000 1.041 313 A CA -0.422 51.660 52.037 0.074 0.000 0.711 313 A CB 1.378 20.399 19.000 0.035 0.000 1.240 313 A HN 1.418 nan 8.150 nan 0.000 0.420 314 V N 2.904 122.746 119.914 -0.120 0.000 2.370 314 V HA 0.416 4.536 4.120 -0.000 0.000 0.279 314 V C -0.324 175.621 176.094 -0.249 0.000 1.029 314 V CA -0.383 61.684 62.300 -0.388 0.000 0.870 314 V CB 1.333 32.865 31.823 -0.486 0.000 0.984 314 V HN 0.627 nan 8.190 nan 0.000 0.451 315 V N 7.037 126.737 119.914 -0.357 0.000 2.334 315 V HA 0.476 4.596 4.120 -0.000 0.000 0.281 315 V C -0.111 175.905 176.094 -0.130 0.000 1.016 315 V CA -0.347 61.795 62.300 -0.264 0.000 0.832 315 V CB 1.540 33.089 31.823 -0.458 0.000 0.999 315 V HN 0.672 nan 8.190 nan 0.000 0.439 316 I N 4.979 125.506 120.570 -0.072 0.000 2.328 316 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 316 I C 0.387 176.518 176.117 0.023 0.000 1.012 316 I CA -0.560 60.721 61.300 -0.032 0.000 1.195 316 I CB 0.975 38.925 38.000 -0.084 0.000 1.350 316 I HN 0.607 nan 8.210 nan 0.000 0.464 317 N N 4.338 123.107 118.700 0.116 0.000 2.707 317 N HA -0.151 4.589 4.740 -0.000 0.000 0.253 317 N C 0.161 175.960 175.510 0.483 0.000 0.998 317 N CA 0.961 54.172 53.050 0.267 0.000 0.751 317 N CB -0.685 37.848 38.487 0.077 0.000 0.920 317 N HN 0.934 nan 8.380 nan 0.000 0.539 318 G N -1.082 107.903 108.800 0.309 0.000 2.547 318 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 318 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 318 G C -0.306 174.516 174.900 -0.130 0.000 1.211 318 G CA -0.054 45.186 45.100 0.233 0.000 0.950 318 G HN 0.238 nan 8.290 nan 0.000 0.504 319 S N -1.753 113.586 115.700 -0.602 0.000 2.532 319 S HA 0.357 4.826 4.470 -0.000 0.000 0.301 319 S C 0.965 175.029 174.600 -0.892 0.000 1.083 319 S CA -0.376 56.991 58.200 -1.389 0.000 1.025 319 S CB 1.650 63.605 63.200 -2.074 0.000 1.056 319 S HN 0.958 nan 8.310 nan 0.000 0.494 320 V N 1.934 121.285 119.914 -0.939 0.000 3.541 320 V HA 0.486 4.606 4.120 -0.000 0.000 0.267 320 V C 0.895 176.492 176.094 -0.829 0.000 1.213 320 V CA 0.377 62.204 62.300 -0.788 0.000 1.149 320 V CB -1.240 30.020 31.823 -0.938 0.000 0.822 320 V HN 0.804 nan 8.190 nan 0.000 0.462 321 A N 1.596 123.937 122.820 -0.799 0.000 2.310 321 A HA 0.579 4.899 4.320 -0.000 0.000 0.299 321 A C 0.032 177.384 177.584 -0.387 0.000 1.147 321 A CA -0.452 51.295 52.037 -0.483 0.000 0.818 321 A CB 0.222 19.031 19.000 -0.319 0.000 1.096 321 A HN 0.461 nan 8.150 nan 0.000 0.495 322 N N 1.097 119.669 118.700 -0.212 0.000 2.431 322 N HA 0.309 5.049 4.740 -0.000 0.000 0.265 322 N C -0.626 174.841 175.510 -0.072 0.000 1.184 322 N CA 0.199 53.171 53.050 -0.129 0.000 0.943 322 N CB 0.891 39.334 38.487 -0.073 0.000 1.080 322 N HN 0.705 nan 8.380 nan 0.000 0.477 323 V N 2.476 122.373 119.914 -0.028 0.000 2.656 323 V HA 0.830 4.950 4.120 -0.000 0.000 0.307 323 V C 0.837 176.976 176.094 0.074 0.000 1.051 323 V CA 0.337 62.668 62.300 0.052 0.000 0.893 323 V CB 0.949 32.855 31.823 0.139 0.000 0.999 323 V HN 0.928 nan 8.190 nan 0.000 0.426 324 G N 3.037 111.873 108.800 0.061 0.000 2.176 324 G HA2 0.278 4.238 3.960 -0.000 0.000 0.232 324 G HA3 0.278 4.238 3.960 -0.000 0.000 0.232 324 G C 1.029 175.932 174.900 0.005 0.000 0.986 324 G CA 0.089 45.218 45.100 0.047 0.000 0.643 324 G HN 2.488 nan 8.290 nan 0.000 0.522 325 G N -2.127 106.669 108.800 -0.007 0.000 2.349 325 G HA2 0.631 4.591 3.960 -0.000 0.000 0.294 325 G HA3 0.631 4.591 3.960 -0.000 0.000 0.294 325 G C -0.814 174.063 174.900 -0.038 0.000 1.380 325 G CA 0.501 45.583 45.100 -0.031 0.000 0.811 325 G HN 0.855 nan 8.290 nan 0.000 0.519 326 T N 0.493 115.014 114.554 -0.056 0.000 2.837 326 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 326 T C -0.373 174.264 174.700 -0.105 0.000 0.984 326 T CA -0.124 61.936 62.100 -0.066 0.000 1.049 326 T CB 1.526 70.358 68.868 -0.061 0.000 0.947 326 T HN 0.544 nan 8.240 nan 0.000 0.472 327 L N 3.931 125.093 121.223 -0.102 0.000 2.295 327 L HA 0.593 4.932 4.340 -0.000 0.000 0.285 327 L C -0.284 176.497 176.870 -0.149 0.000 1.035 327 L CA -0.272 54.486 54.840 -0.137 0.000 0.806 327 L CB 0.780 42.758 42.059 -0.134 0.000 1.214 327 L HN 0.551 nan 8.230 nan 0.000 0.426 328 R N 4.156 124.559 120.500 -0.161 0.000 2.686 328 R HA 0.469 4.809 4.340 -0.000 0.000 0.286 328 R C -1.893 174.415 176.300 0.013 0.000 0.969 328 R CA -0.857 55.190 56.100 -0.089 0.000 0.898 328 R CB 2.217 32.489 30.300 -0.046 0.000 1.183 328 R HN 0.518 nan 8.270 nan 0.000 0.456 329 Y N 3.000 123.168 120.300 -0.219 0.000 2.315 329 Y HA 0.211 4.761 4.550 -0.000 0.000 0.324 329 Y C 0.015 175.865 175.900 -0.082 0.000 1.062 329 Y CA -0.881 57.114 58.100 -0.176 0.000 1.159 329 Y CB 0.613 38.827 38.460 -0.410 0.000 1.145 329 Y HN 0.735 nan 8.280 nan 0.000 0.442 330 K N 2.247 122.451 120.400 -0.327 0.000 1.721 330 K HA -0.304 4.016 4.320 -0.000 0.000 0.121 330 K C 1.174 177.707 176.600 -0.112 0.000 1.152 330 K CA 1.982 58.105 56.287 -0.273 0.000 0.360 330 K CB -1.449 30.790 32.500 -0.435 0.000 0.626 330 K HN 0.871 nan 8.250 nan 0.000 0.878 331 G N 1.661 110.410 108.800 -0.086 0.000 2.848 331 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.208 331 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.208 331 G C -0.175 174.728 174.900 0.005 0.000 1.152 331 G CA 0.357 45.443 45.100 -0.024 0.000 0.789 331 G HN 0.351 nan 8.290 nan 0.000 0.531 332 E N -0.362 119.839 120.200 0.002 0.000 2.202 332 E HA 0.515 4.865 4.350 -0.000 0.000 0.272 332 E C -0.985 175.605 176.600 -0.017 0.000 0.951 332 E CA -0.403 56.017 56.400 0.033 0.000 0.813 332 E CB 1.982 31.754 29.700 0.119 0.000 1.151 332 E HN -0.001 nan 8.360 nan 0.000 0.398 333 T N 1.747 116.307 114.554 0.011 0.000 2.909 333 T HA 0.520 4.869 4.350 -0.000 0.000 0.299 333 T C -1.590 173.121 174.700 0.018 0.000 1.073 333 T CA -0.649 61.444 62.100 -0.012 0.000 0.999 333 T CB 0.635 69.502 68.868 -0.003 0.000 1.098 333 T HN 0.289 nan 8.240 nan 0.000 0.477 334 L N 6.249 127.469 121.223 -0.006 0.000 2.343 334 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 334 L C -2.215 174.654 176.870 -0.000 0.000 0.996 334 L CA -2.223 52.630 54.840 0.022 0.000 0.831 334 L CB 2.281 44.360 42.059 0.033 0.000 1.232 334 L HN 0.491 nan 8.230 nan 0.000 0.413 335 P HA 0.204 nan 4.420 nan 0.000 0.274 335 P C -2.672 174.632 177.300 0.006 0.000 1.237 335 P CA -1.673 61.432 63.100 0.008 0.000 0.793 335 P CB -0.059 31.653 31.700 0.020 0.000 0.977 336 P HA -0.015 nan 4.420 nan 0.000 0.271 336 P C 0.216 177.530 177.300 0.024 0.000 1.216 336 P CA 0.102 63.209 63.100 0.010 0.000 0.776 336 P CB 0.436 32.144 31.700 0.014 0.000 0.881 337 V N 3.653 123.583 119.914 0.027 0.000 2.763 337 V HA 0.242 4.362 4.120 -0.000 0.000 0.306 337 V C 1.132 177.258 176.094 0.054 0.000 1.059 337 V CA 0.544 62.871 62.300 0.045 0.000 1.138 337 V CB 0.351 32.203 31.823 0.049 0.000 0.940 337 V HN 0.797 nan 8.190 nan 0.000 0.489 338 G N 5.027 113.861 108.800 0.055 0.000 2.594 338 G HA2 0.446 4.406 3.960 -0.000 0.000 0.243 338 G HA3 0.446 4.406 3.960 -0.000 0.000 0.243 338 G C -0.626 174.310 174.900 0.058 0.000 1.229 338 G CA -0.271 44.860 45.100 0.050 0.000 0.843 338 G HN 0.858 nan 8.290 nan 0.000 0.578 339 V N 1.077 121.022 119.914 0.051 0.000 2.919 339 V HA 0.503 4.623 4.120 -0.000 0.000 0.316 339 V C -0.362 175.755 176.094 0.039 0.000 1.077 339 V CA -1.115 61.218 62.300 0.053 0.000 0.977 339 V CB 2.203 34.058 31.823 0.055 0.000 1.039 339 V HN 0.698 nan 8.190 nan 0.000 0.441 340 N N 1.212 119.934 118.700 0.036 0.000 2.648 340 N HA 0.326 5.066 4.740 -0.000 0.000 0.261 340 N C 0.593 176.116 175.510 0.021 0.000 1.138 340 N CA -0.471 52.593 53.050 0.025 0.000 0.804 340 N CB 1.161 39.659 38.487 0.018 0.000 1.237 340 N HN 0.503 nan 8.380 nan 0.000 0.532 341 R N 0.728 121.241 120.500 0.021 0.000 2.341 341 R HA 0.057 4.397 4.340 -0.000 0.000 0.213 341 R C 0.828 177.134 176.300 0.010 0.000 1.082 341 R CA 0.678 56.788 56.100 0.017 0.000 1.017 341 R CB 0.138 30.448 30.300 0.017 0.000 0.860 341 R HN 0.396 nan 8.270 nan 0.000 0.473 342 N N 0.644 119.349 118.700 0.009 0.000 2.396 342 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 342 N C 1.014 176.526 175.510 0.003 0.000 1.028 342 N CA 0.881 53.934 53.050 0.005 0.000 0.893 342 N CB 0.039 38.529 38.487 0.004 0.000 0.967 342 N HN 0.211 nan 8.380 nan 0.000 0.440 343 R N 0.195 120.698 120.500 0.005 0.000 2.323 343 R HA 0.177 4.517 4.340 -0.000 0.000 0.198 343 R C 0.269 176.572 176.300 0.005 0.000 0.988 343 R CA -0.080 56.022 56.100 0.003 0.000 1.041 343 R CB 0.003 30.304 30.300 0.002 0.000 0.926 343 R HN 0.202 nan 8.270 nan 0.000 0.476 344 I N 1.975 122.548 120.570 0.005 0.000 2.710 344 I HA -0.097 4.073 4.170 -0.000 0.000 0.286 344 I C 0.227 176.343 176.117 -0.001 0.000 1.181 344 I CA 0.835 62.136 61.300 0.001 0.000 1.430 344 I CB 0.495 38.494 38.000 -0.002 0.000 1.367 344 I HN -0.118 nan 8.210 nan 0.000 0.577 345 K N 5.369 125.768 120.400 -0.002 0.000 2.244 345 K HA 0.523 4.843 4.320 -0.000 0.000 0.260 345 K C -1.253 175.340 176.600 -0.012 0.000 0.951 345 K CA -0.713 55.572 56.287 -0.004 0.000 0.826 345 K CB 2.247 34.750 32.500 0.004 0.000 1.108 345 K HN 0.247 nan 8.250 nan 0.000 0.433 346 V N 2.768 122.673 119.914 -0.014 0.000 2.318 346 V HA 0.388 4.508 4.120 -0.000 0.000 0.271 346 V C -0.170 175.910 176.094 -0.023 0.000 1.030 346 V CA -0.337 61.950 62.300 -0.020 0.000 0.844 346 V CB 0.859 32.666 31.823 -0.026 0.000 1.015 346 V HN 0.902 nan 8.190 nan 0.000 0.460 347 T N 3.560 118.102 114.554 -0.020 0.000 3.003 347 T HA 0.322 4.671 4.350 -0.000 0.000 0.354 347 T C -0.294 174.402 174.700 -0.006 0.000 1.651 347 T CA -0.592 61.497 62.100 -0.018 0.000 1.103 347 T CB 1.792 70.651 68.868 -0.014 0.000 1.450 347 T HN 0.629 nan 8.240 nan 0.000 0.484 348 K N 1.753 122.155 120.400 0.003 0.000 2.440 348 K HA 0.318 4.638 4.320 -0.000 0.000 0.206 348 K C -0.349 176.234 176.600 -0.029 0.000 1.025 348 K CA -0.135 56.145 56.287 -0.010 0.000 1.135 348 K CB 0.251 32.751 32.500 0.000 0.000 0.856 348 K HN 0.528 nan 8.250 nan 0.000 0.502 349 D N -1.603 118.766 120.400 -0.052 0.000 2.636 349 D HA 0.198 4.838 4.640 -0.000 0.000 0.236 349 D C 0.687 176.837 176.300 -0.251 0.000 1.176 349 D CA -0.542 53.358 54.000 -0.168 0.000 1.081 349 D CB -0.188 40.462 40.800 -0.251 0.000 1.213 349 D HN -0.007 nan 8.370 nan 0.000 0.633 350 G N -0.768 107.750 108.800 -0.470 0.000 3.379 350 G HA2 0.157 4.117 3.960 -0.000 0.000 0.253 350 G HA3 0.157 4.117 3.960 -0.000 0.000 0.253 350 G C -0.572 174.111 174.900 -0.362 0.000 1.262 350 G CA 0.028 44.902 45.100 -0.378 0.000 0.959 350 G HN 0.167 nan 8.290 nan 0.000 0.524 351 Y N 0.047 120.312 120.300 -0.058 0.000 2.361 351 Y HA 0.551 5.101 4.550 -0.000 0.000 0.332 351 Y C 0.740 176.581 175.900 -0.098 0.000 1.101 351 Y CA -1.233 56.817 58.100 -0.083 0.000 1.137 351 Y CB 1.662 40.061 38.460 -0.101 0.000 1.207 351 Y HN 0.132 nan 8.280 nan 0.000 0.463 352 A N 1.832 124.692 122.820 0.066 0.000 2.407 352 A HA 0.236 4.556 4.320 -0.000 0.000 0.248 352 A C -0.742 176.799 177.584 -0.072 0.000 1.082 352 A CA -0.195 51.831 52.037 -0.019 0.000 0.785 352 A CB 0.186 19.163 19.000 -0.039 0.000 1.020 352 A HN 0.717 nan 8.150 nan 0.000 0.489 353 D N 1.630 121.994 120.400 -0.059 0.000 2.462 353 D HA 0.363 5.003 4.640 -0.000 0.000 0.245 353 D C 0.270 176.560 176.300 -0.016 0.000 1.122 353 D CA -0.390 53.575 54.000 -0.059 0.000 0.864 353 D CB 0.568 41.343 40.800 -0.042 0.000 1.098 353 D HN 0.416 nan 8.370 nan 0.000 0.541 354 I N 1.544 122.094 120.570 -0.033 0.000 3.904 354 I HA 0.227 4.397 4.170 -0.000 0.000 0.333 354 I C 1.189 177.331 176.117 0.042 0.000 1.361 354 I CA -0.401 60.894 61.300 -0.009 0.000 1.116 354 I CB 0.667 38.640 38.000 -0.045 0.000 1.028 354 I HN 0.190 nan 8.210 nan 0.000 0.398 355 V N 2.006 121.965 119.914 0.075 0.000 2.594 355 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 355 V C 1.374 177.506 176.094 0.063 0.000 1.069 355 V CA 2.438 64.796 62.300 0.096 0.000 1.082 355 V CB -0.383 31.494 31.823 0.091 0.000 0.680 355 V HN 0.539 nan 8.190 nan 0.000 0.469 356 D N -0.928 119.493 120.400 0.035 0.000 2.349 356 D HA 0.050 4.690 4.640 -0.000 0.000 0.214 356 D C 1.866 178.177 176.300 0.018 0.000 1.063 356 D CA 0.991 54.992 54.000 0.001 0.000 0.847 356 D CB 0.453 41.243 40.800 -0.016 0.000 0.933 356 D HN 0.500 nan 8.370 nan 0.000 0.513 357 V N -1.282 118.661 119.914 0.047 0.000 2.427 357 V HA -0.044 4.076 4.120 -0.000 0.000 0.248 357 V C 0.885 177.020 176.094 0.068 0.000 1.051 357 V CA 0.692 63.022 62.300 0.051 0.000 1.048 357 V CB -0.730 31.125 31.823 0.053 0.000 0.666 357 V HN 0.017 nan 8.190 nan 0.000 0.456 358 L N 2.541 123.828 121.223 0.107 0.000 2.410 358 L HA 0.297 4.637 4.340 -0.000 0.000 0.273 358 L C 0.248 177.172 176.870 0.089 0.000 1.152 358 L CA -0.234 54.683 54.840 0.128 0.000 0.855 358 L CB -0.047 42.144 42.059 0.221 0.000 1.129 358 L HN 0.302 nan 8.230 nan 0.000 0.463 359 N N 1.169 119.918 118.700 0.080 0.000 2.453 359 N HA -0.018 4.722 4.740 -0.000 0.000 0.253 359 N C -0.002 175.567 175.510 0.098 0.000 1.252 359 N CA -0.050 53.038 53.050 0.063 0.000 0.917 359 N CB 0.746 39.269 38.487 0.061 0.000 1.117 359 N HN 0.536 nan 8.380 nan 0.000 0.442 360 S N 1.519 117.265 115.700 0.077 0.000 2.533 360 S HA 0.131 4.601 4.470 -0.000 0.000 0.282 360 S C -1.634 173.092 174.600 0.210 0.000 1.304 360 S CA -1.140 57.156 58.200 0.160 0.000 1.063 360 S CB 0.350 63.613 63.200 0.105 0.000 0.881 360 S HN 0.370 nan 8.310 nan 0.000 0.493 361 P HA 0.125 nan 4.420 nan 0.000 0.256 361 P C 0.454 177.931 177.300 0.294 0.000 1.335 361 P CA 0.263 63.531 63.100 0.280 0.000 0.808 361 P CB -0.057 31.824 31.700 0.301 0.000 1.305 362 L N -0.593 120.771 121.223 0.236 0.000 2.638 362 L HA 0.237 4.577 4.340 -0.000 0.000 0.232 362 L C 1.111 178.025 176.870 0.073 0.000 1.099 362 L CA 0.179 55.105 54.840 0.144 0.000 0.883 362 L CB 0.044 42.213 42.059 0.183 0.000 1.136 362 L HN 0.070 nan 8.230 nan 0.000 0.492 363 E N -0.292 119.956 120.200 0.079 0.000 2.340 363 E HA 0.579 4.929 4.350 -0.000 0.000 0.273 363 E C 0.002 176.628 176.600 0.045 0.000 0.891 363 E CA -0.302 56.126 56.400 0.046 0.000 0.757 363 E CB 2.413 32.136 29.700 0.038 0.000 1.231 363 E HN 0.011 nan 8.360 nan 0.000 0.439 364 G N 2.543 111.361 108.800 0.030 0.000 2.562 364 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.250 364 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.250 364 G C -1.914 173.006 174.900 0.033 0.000 1.269 364 G CA -0.101 45.016 45.100 0.028 0.000 0.919 364 G HN 0.555 nan 8.290 nan 0.000 0.574 365 P HA 0.152 nan 4.420 nan 0.000 0.233 365 P C 0.971 178.299 177.300 0.048 0.000 1.167 365 P CA 1.263 64.385 63.100 0.036 0.000 0.770 365 P CB 0.066 31.785 31.700 0.031 0.000 0.837 366 D N -0.474 119.961 120.400 0.057 0.000 2.348 366 D HA -0.079 4.560 4.640 -0.000 0.000 0.216 366 D C 1.706 178.067 176.300 0.102 0.000 0.970 366 D CA 0.658 54.703 54.000 0.076 0.000 0.889 366 D CB -0.079 40.771 40.800 0.082 0.000 0.912 366 D HN 0.329 nan 8.370 nan 0.000 0.524 367 Q N 0.328 120.182 119.800 0.089 0.000 2.291 367 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 367 Q C 1.865 177.933 176.000 0.112 0.000 0.976 367 Q CA 0.712 56.573 55.803 0.097 0.000 0.875 367 Q CB 0.202 28.961 28.738 0.035 0.000 0.927 367 Q HN 0.118 nan 8.270 nan 0.000 0.450 368 K N 0.259 120.711 120.400 0.087 0.000 2.211 368 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 368 K C 2.038 178.698 176.600 0.100 0.000 1.050 368 K CA 1.369 57.706 56.287 0.084 0.000 0.945 368 K CB -0.048 32.489 32.500 0.060 0.000 0.732 368 K HN 0.201 nan 8.250 nan 0.000 0.451 369 S N -0.081 115.678 115.700 0.099 0.000 2.593 369 S HA 0.029 4.499 4.470 -0.000 0.000 0.217 369 S C 0.428 175.068 174.600 0.067 0.000 0.966 369 S CA -0.573 57.667 58.200 0.067 0.000 0.914 369 S CB -0.414 62.808 63.200 0.037 0.000 0.776 369 S HN 0.127 nan 8.310 nan 0.000 0.523 370 F N 2.864 122.805 119.950 -0.015 0.000 2.472 370 F HA 0.449 4.976 4.527 -0.000 0.000 0.364 370 F C 0.111 175.882 175.800 -0.048 0.000 1.090 370 F CA -1.599 56.374 58.000 -0.045 0.000 1.188 370 F CB 0.231 39.208 39.000 -0.039 0.000 1.105 370 F HN 0.057 nan 8.300 nan 0.000 0.536 371 I N 9.137 129.570 120.570 -0.229 0.000 2.517 371 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 371 I C -1.678 174.453 176.117 0.025 0.000 1.106 371 I CA -1.647 59.593 61.300 -0.101 0.000 1.402 371 I CB 0.486 38.350 38.000 -0.226 0.000 1.399 371 I HN 0.451 nan 8.210 nan 0.000 0.535 372 P HA -0.012 nan 4.420 nan 0.000 0.235 372 P C 1.088 178.295 177.300 -0.155 0.000 1.765 372 P CA -0.051 63.013 63.100 -0.060 0.000 1.034 372 P CB -0.066 31.525 31.700 -0.181 0.000 1.984 373 V N 0.506 120.380 119.914 -0.066 0.000 2.720 373 V HA -0.239 3.881 4.120 -0.000 0.000 0.256 373 V C 2.206 178.263 176.094 -0.062 0.000 1.082 373 V CA 1.778 64.024 62.300 -0.091 0.000 1.101 373 V CB -1.238 30.494 31.823 -0.152 0.000 0.693 373 V HN 0.316 nan 8.190 nan 0.000 0.479 374 E N 2.118 122.240 120.200 -0.130 0.000 2.267 374 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 374 E C 2.026 178.517 176.600 -0.180 0.000 0.998 374 E CA 1.801 58.069 56.400 -0.220 0.000 0.830 374 E CB -0.516 28.776 29.700 -0.680 0.000 0.751 374 E HN 0.683 nan 8.360 nan 0.000 0.491 375 R N 0.721 121.110 120.500 -0.184 0.000 2.299 375 R HA 0.218 4.558 4.340 -0.000 0.000 0.197 375 R C 0.786 177.037 176.300 -0.082 0.000 0.971 375 R CA 0.459 56.469 56.100 -0.151 0.000 1.030 375 R CB 0.164 30.328 30.300 -0.228 0.000 0.932 375 R HN 0.139 nan 8.270 nan 0.000 0.477 376 A N 1.069 123.879 122.820 -0.018 0.000 2.363 376 A HA 0.060 4.380 4.320 -0.000 0.000 0.270 376 A C 0.633 178.233 177.584 0.026 0.000 1.121 376 A CA -0.329 51.738 52.037 0.050 0.000 0.800 376 A CB 0.701 19.863 19.000 0.270 0.000 1.052 376 A HN 0.254 nan 8.150 nan 0.000 0.493 377 E N 1.820 122.001 120.200 -0.033 0.000 2.400 377 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 377 E C 0.908 177.425 176.600 -0.138 0.000 1.012 377 E CA 0.483 56.850 56.400 -0.055 0.000 0.875 377 E CB 0.190 29.863 29.700 -0.046 0.000 0.859 377 E HN 0.674 nan 8.360 nan 0.000 0.498 378 S N -0.063 115.481 115.700 -0.259 0.000 2.573 378 S HA 0.057 4.527 4.470 -0.000 0.000 0.277 378 S C 0.016 174.207 174.600 -0.682 0.000 1.346 378 S CA -0.320 57.585 58.200 -0.491 0.000 1.034 378 S CB 0.824 63.630 63.200 -0.655 0.000 0.879 378 S HN 0.173 nan 8.310 nan 0.000 0.528 379 T N 4.513 118.728 114.554 -0.566 0.000 2.897 379 T HA 0.482 4.832 4.350 -0.000 0.000 0.294 379 T C -0.850 173.531 174.700 -0.532 0.000 1.004 379 T CA 0.161 61.984 62.100 -0.462 0.000 1.106 379 T CB 0.010 68.559 68.868 -0.532 0.000 0.949 379 T HN 0.435 nan 8.240 nan 0.000 0.520 380 F N 1.868 121.812 119.950 -0.011 0.000 2.532 380 F HA 0.647 5.174 4.527 -0.000 0.000 0.321 380 F C -0.350 175.239 175.800 -0.352 0.000 1.089 380 F CA -1.274 56.599 58.000 -0.210 0.000 0.926 380 F CB 1.553 40.382 39.000 -0.285 0.000 1.168 380 F HN 0.264 nan 8.300 nan 0.000 0.459 381 L N 3.586 124.432 121.223 -0.628 0.000 2.349 381 L HA 0.632 4.972 4.340 -0.000 0.000 0.278 381 L C -1.781 174.750 176.870 -0.565 0.000 0.996 381 L CA -0.500 53.910 54.840 -0.716 0.000 0.825 381 L CB 0.744 41.936 42.059 -1.446 0.000 1.243 381 L HN 0.411 nan 8.230 nan 0.000 0.412 382 F N 5.767 125.582 119.950 -0.226 0.000 2.404 382 F HA 0.539 5.066 4.527 -0.000 0.000 0.354 382 F C -0.285 175.430 175.800 -0.141 0.000 1.122 382 F CA -0.453 57.451 58.000 -0.160 0.000 1.080 382 F CB 1.321 40.241 39.000 -0.134 0.000 1.131 382 F HN 0.228 nan 8.300 nan 0.000 0.471 383 L N 5.572 126.824 121.223 0.049 0.000 2.298 383 L HA 0.677 5.017 4.340 -0.000 0.000 0.284 383 L C -0.585 176.366 176.870 0.135 0.000 1.013 383 L CA -1.013 53.878 54.840 0.084 0.000 0.824 383 L CB 1.416 43.532 42.059 0.094 0.000 1.221 383 L HN 0.433 nan 8.230 nan 0.000 0.418 384 V N 0.217 120.212 119.914 0.135 0.000 2.735 384 V HA 0.885 5.004 4.120 -0.000 0.000 0.310 384 V C 0.122 176.330 176.094 0.191 0.000 1.061 384 V CA -0.397 61.991 62.300 0.146 0.000 0.913 384 V CB 1.790 33.673 31.823 0.101 0.000 1.005 384 V HN 0.686 nan 8.190 nan 0.000 0.428 385 G N 2.456 111.366 108.800 0.184 0.000 2.333 385 G HA2 0.380 4.340 3.960 -0.000 0.000 0.290 385 G HA3 0.380 4.340 3.960 -0.000 0.000 0.290 385 G C 0.092 175.083 174.900 0.151 0.000 1.150 385 G CA -0.151 45.061 45.100 0.187 0.000 0.895 385 G HN 1.029 nan 8.290 nan 0.000 0.444 386 Q N 1.241 121.116 119.800 0.125 0.000 2.291 386 Q HA -0.097 4.243 4.340 -0.000 0.000 0.205 386 Q C 1.100 177.133 176.000 0.056 0.000 0.970 386 Q CA 1.213 57.060 55.803 0.074 0.000 0.876 386 Q CB 0.228 29.001 28.738 0.058 0.000 0.935 386 Q HN 0.617 nan 8.270 nan 0.000 0.455 387 D N 0.156 120.614 120.400 0.097 0.000 2.388 387 D HA -0.018 4.622 4.640 -0.000 0.000 0.221 387 D C -0.836 175.504 176.300 0.066 0.000 1.133 387 D CA -0.108 53.938 54.000 0.077 0.000 0.831 387 D CB -0.048 40.858 40.800 0.178 0.000 0.962 387 D HN 0.104 nan 8.370 nan 0.000 0.502 388 D N 0.178 120.638 120.400 0.099 0.000 2.451 388 D HA -0.113 4.527 4.640 -0.000 0.000 0.254 388 D C 0.613 176.933 176.300 0.034 0.000 1.204 388 D CA 0.483 54.600 54.000 0.195 0.000 0.896 388 D CB 0.386 41.369 40.800 0.305 0.000 1.136 388 D HN 0.338 nan 8.370 nan 0.000 0.499 389 H N 2.971 122.153 119.070 0.187 0.000 2.586 389 H HA 0.003 4.559 4.556 -0.000 0.000 0.273 389 H C 1.247 176.579 175.328 0.007 0.000 0.997 389 H CA -0.028 56.068 56.048 0.080 0.000 1.177 389 H CB 0.508 30.280 29.762 0.018 0.000 1.471 389 H HN 0.460 nan 8.280 nan 0.000 0.538 390 N N 0.703 119.448 118.700 0.075 0.000 2.135 390 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 390 N C 0.101 175.618 175.510 0.012 0.000 1.027 390 N CA 1.267 54.212 53.050 -0.175 0.000 0.849 390 N CB 0.450 38.405 38.487 -0.887 0.000 1.002 390 N HN 0.218 nan 8.380 nan 0.000 0.425 391 W N -1.712 119.630 121.300 0.071 0.000 2.881 391 W HA 0.443 5.103 4.660 -0.000 0.000 0.380 391 W C -1.499 175.072 176.519 0.087 0.000 1.170 391 W CA -1.401 56.021 57.345 0.128 0.000 1.171 391 W CB 0.056 29.687 29.460 0.286 0.000 1.464 391 W HN -0.371 nan 8.180 nan 0.000 0.574 392 K N 1.684 122.185 120.400 0.169 0.000 2.307 392 K HA 0.291 4.611 4.320 -0.000 0.000 0.240 392 K C 1.017 177.487 176.600 -0.217 0.000 1.214 392 K CA 0.048 56.251 56.287 -0.139 0.000 1.149 392 K CB 0.447 32.730 32.500 -0.362 0.000 1.668 392 K HN 0.427 nan 8.250 nan 0.000 0.314 393 S N 1.445 117.248 115.700 0.172 0.000 2.368 393 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 393 S C 1.844 176.480 174.600 0.060 0.000 1.030 393 S CA 1.259 59.596 58.200 0.229 0.000 0.999 393 S CB 0.002 63.433 63.200 0.385 0.000 0.844 393 S HN 0.653 nan 8.310 nan 0.000 0.459 394 E N 0.131 120.346 120.200 0.025 0.000 2.077 394 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 394 E C 1.866 178.417 176.600 -0.083 0.000 0.989 394 E CA 0.996 57.377 56.400 -0.031 0.000 0.800 394 E CB -0.204 29.487 29.700 -0.015 0.000 0.746 394 E HN 0.525 nan 8.360 nan 0.000 0.452 395 F N 0.539 120.341 119.950 -0.247 0.000 2.095 395 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 395 F C 1.703 177.335 175.800 -0.280 0.000 1.104 395 F CA 1.607 59.432 58.000 -0.292 0.000 1.232 395 F CB -0.510 38.258 39.000 -0.387 0.000 0.987 395 F HN 0.074 nan 8.300 nan 0.000 0.475 396 Y N 0.708 120.820 120.300 -0.313 0.000 2.165 396 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 396 Y C 2.718 178.293 175.900 -0.541 0.000 1.155 396 Y CA 0.924 58.727 58.100 -0.495 0.000 1.164 396 Y CB -1.677 36.535 38.460 -0.414 0.000 0.978 396 Y HN 0.195 nan 8.280 nan 0.000 0.513 397 A N 0.394 123.005 122.820 -0.349 0.000 1.877 397 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 397 A C 2.172 179.334 177.584 -0.703 0.000 1.186 397 A CA 1.907 53.486 52.037 -0.764 0.000 0.620 397 A CB -0.728 17.923 19.000 -0.583 0.000 0.822 397 A HN 0.429 nan 8.150 nan 0.000 0.443 398 N N 0.035 118.467 118.700 -0.446 0.000 2.120 398 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 398 N C 1.584 176.893 175.510 -0.334 0.000 1.024 398 N CA 1.403 54.249 53.050 -0.341 0.000 0.852 398 N CB -0.340 38.007 38.487 -0.232 0.000 1.003 398 N HN 0.459 nan 8.380 nan 0.000 0.424 399 E N 0.906 120.858 120.200 -0.414 0.000 2.150 399 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 399 E C 1.873 178.402 176.600 -0.118 0.000 0.985 399 E CA 0.577 56.808 56.400 -0.282 0.000 0.814 399 E CB -0.273 29.187 29.700 -0.400 0.000 0.752 399 E HN 0.318 nan 8.360 nan 0.000 0.466 400 A N 0.960 123.614 122.820 -0.276 0.000 1.902 400 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 400 A C 2.561 180.026 177.584 -0.200 0.000 1.181 400 A CA 1.517 53.409 52.037 -0.242 0.000 0.623 400 A CB -1.109 17.653 19.000 -0.397 0.000 0.818 400 A HN 0.430 nan 8.150 nan 0.000 0.443 401 C N -0.083 119.038 119.300 -0.297 0.000 2.429 401 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 401 C C 2.645 177.581 174.990 -0.090 0.000 1.262 401 C CA 1.564 60.474 59.018 -0.180 0.000 1.733 401 C CB -1.134 26.471 27.740 -0.224 0.000 2.010 401 C HN 0.595 nan 8.230 nan 0.000 0.483 402 K N 0.014 120.354 120.400 -0.100 0.000 2.097 402 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 402 K C 2.309 178.894 176.600 -0.027 0.000 1.050 402 K CA 1.388 57.636 56.287 -0.064 0.000 0.938 402 K CB -0.343 32.108 32.500 -0.082 0.000 0.718 402 K HN 0.336 nan 8.250 nan 0.000 0.442 403 R N 1.784 122.282 120.500 -0.003 0.000 2.070 403 R HA -0.059 4.281 4.340 -0.000 0.000 0.233 403 R C 2.083 178.437 176.300 0.091 0.000 1.137 403 R CA 1.324 57.446 56.100 0.037 0.000 0.945 403 R CB -0.814 29.546 30.300 0.101 0.000 0.845 403 R HN 0.106 nan 8.270 nan 0.000 0.430 404 L N 0.337 121.594 121.223 0.055 0.000 1.989 404 L HA -0.248 4.091 4.340 -0.000 0.000 0.211 404 L C 2.675 179.600 176.870 0.092 0.000 1.071 404 L CA 1.936 56.823 54.840 0.079 0.000 0.749 404 L CB -0.543 41.563 42.059 0.079 0.000 0.890 404 L HN 0.355 nan 8.230 nan 0.000 0.431 405 Q N -0.570 119.261 119.800 0.051 0.000 2.170 405 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 405 Q C 2.337 178.349 176.000 0.021 0.000 0.976 405 Q CA 1.332 57.155 55.803 0.033 0.000 0.858 405 Q CB -0.239 28.502 28.738 0.005 0.000 0.907 405 Q HN 0.576 nan 8.270 nan 0.000 0.433 406 A N 0.234 123.066 122.820 0.019 0.000 2.125 406 A HA -0.166 4.153 4.320 -0.000 0.000 0.219 406 A C 0.753 178.243 177.584 -0.156 0.000 1.156 406 A CA 1.290 53.296 52.037 -0.052 0.000 0.671 406 A CB -0.315 18.655 19.000 -0.051 0.000 0.794 406 A HN 0.349 nan 8.150 nan 0.000 0.459 407 H N -1.988 117.069 119.070 -0.021 0.000 2.528 407 H HA 0.394 4.950 4.556 -0.000 0.000 0.282 407 H C 1.327 176.653 175.328 -0.003 0.000 1.097 407 H CA 0.217 56.257 56.048 -0.014 0.000 1.121 407 H CB 0.309 30.063 29.762 -0.012 0.000 1.590 407 H HN 0.484 nan 8.280 nan 0.000 0.553 408 G N 1.217 110.059 108.800 0.069 0.000 2.179 408 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 408 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 408 G C 0.304 175.240 174.900 0.062 0.000 1.010 408 G CA -0.178 44.950 45.100 0.047 0.000 0.736 408 G HN 0.173 nan 8.290 nan 0.000 0.513 409 R N -0.140 120.410 120.500 0.083 0.000 2.577 409 R HA 0.403 4.743 4.340 -0.000 0.000 0.269 409 R C 1.126 177.473 176.300 0.077 0.000 1.084 409 R CA -0.738 55.411 56.100 0.083 0.000 1.163 409 R CB 0.377 30.741 30.300 0.107 0.000 1.100 409 R HN 0.397 nan 8.270 nan 0.000 0.547 410 R N 1.349 121.895 120.500 0.077 0.000 2.638 410 R HA -0.056 4.284 4.340 -0.000 0.000 0.268 410 R C 0.583 176.944 176.300 0.101 0.000 1.006 410 R CA 0.490 56.636 56.100 0.078 0.000 1.088 410 R CB 0.340 30.683 30.300 0.072 0.000 0.950 410 R HN 0.352 nan 8.270 nan 0.000 0.419 411 K N 4.740 125.190 120.400 0.082 0.000 2.339 411 K HA 0.139 4.459 4.320 -0.000 0.000 0.286 411 K C -1.993 174.677 176.600 0.117 0.000 1.050 411 K CA -1.372 54.962 56.287 0.079 0.000 0.956 411 K CB 0.644 33.172 32.500 0.046 0.000 0.990 411 K HN 0.323 nan 8.250 nan 0.000 0.475 412 P HA 0.061 nan 4.420 nan 0.000 0.282 412 P C -1.212 176.186 177.300 0.164 0.000 1.249 412 P CA -0.447 62.795 63.100 0.237 0.000 0.806 412 P CB 0.961 32.918 31.700 0.429 0.000 0.984 413 Q N 1.750 121.638 119.800 0.147 0.000 2.313 413 Q HA 0.325 4.665 4.340 -0.000 0.000 0.266 413 Q C -0.821 175.236 176.000 0.094 0.000 0.989 413 Q CA -0.100 55.751 55.803 0.080 0.000 0.890 413 Q CB 0.158 28.926 28.738 0.050 0.000 1.200 413 Q HN 0.407 nan 8.270 nan 0.000 0.396 414 I N 5.375 125.961 120.570 0.027 0.000 2.436 414 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 414 I C -0.638 175.432 176.117 -0.077 0.000 1.010 414 I CA -0.653 60.648 61.300 0.002 0.000 1.098 414 I CB 1.695 39.649 38.000 -0.075 0.000 1.266 414 I HN 0.555 nan 8.210 nan 0.000 0.434 415 I N 5.420 125.916 120.570 -0.124 0.000 2.389 415 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 415 I C -0.747 175.146 176.117 -0.373 0.000 0.999 415 I CA -0.426 60.700 61.300 -0.290 0.000 1.129 415 I CB 1.635 39.406 38.000 -0.381 0.000 1.288 415 I HN 0.511 nan 8.210 nan 0.000 0.444 416 C N 6.344 125.432 119.300 -0.354 0.000 2.264 416 C HA 0.445 4.905 4.460 -0.000 0.000 0.324 416 C C -0.302 174.522 174.990 -0.277 0.000 1.267 416 C CA -0.563 58.316 59.018 -0.231 0.000 1.618 416 C CB -0.265 27.406 27.740 -0.116 0.000 2.278 416 C HN 0.475 nan 8.230 nan 0.000 0.499 417 Y N 4.171 124.466 120.300 -0.008 0.000 2.367 417 Y HA 0.337 4.887 4.550 -0.000 0.000 0.342 417 Y C -1.855 174.046 175.900 0.003 0.000 0.979 417 Y CA -2.524 55.567 58.100 -0.015 0.000 1.161 417 Y CB 0.266 38.700 38.460 -0.043 0.000 1.155 417 Y HN 0.536 nan 8.280 nan 0.000 0.503 418 P HA -0.038 nan 4.420 nan 0.000 0.267 418 P C -0.271 177.099 177.300 0.116 0.000 1.200 418 P CA 0.267 63.428 63.100 0.101 0.000 0.772 418 P CB 0.402 32.145 31.700 0.072 0.000 0.855 419 E N -1.560 118.708 120.200 0.113 0.000 2.494 419 E HA -0.203 4.147 4.350 -0.000 0.000 0.249 419 E C -0.561 176.143 176.600 0.173 0.000 1.184 419 E CA 0.772 57.250 56.400 0.130 0.000 0.727 419 E CB -1.890 27.871 29.700 0.102 0.000 1.281 419 E HN 0.431 nan 8.360 nan 0.000 0.405 420 T N -0.276 114.394 114.554 0.193 0.000 2.829 420 T HA 0.564 4.914 4.350 -0.000 0.000 0.280 420 T C 0.556 175.454 174.700 0.330 0.000 0.999 420 T CA -0.213 62.039 62.100 0.254 0.000 0.983 420 T CB 1.861 70.768 68.868 0.065 0.000 0.968 420 T HN 0.272 nan 8.240 nan 0.000 0.446 421 G N 0.058 109.184 108.800 0.543 0.000 2.641 421 G HA2 0.281 4.241 3.960 -0.000 0.000 0.239 421 G HA3 0.281 4.241 3.960 -0.000 0.000 0.239 421 G C 0.646 175.786 174.900 0.400 0.000 1.402 421 G CA -0.097 45.259 45.100 0.427 0.000 1.046 421 G HN 0.823 nan 8.290 nan 0.000 0.565 422 H N -1.299 117.944 119.070 0.289 0.000 2.326 422 H HA 0.020 4.575 4.556 -0.000 0.000 0.301 422 H C 0.251 175.557 175.328 -0.037 0.000 1.081 422 H CA 1.132 57.232 56.048 0.087 0.000 1.334 422 H CB -0.183 29.584 29.762 0.009 0.000 1.385 422 H HN 0.276 nan 8.280 nan 0.000 0.504 423 Y N 0.904 121.290 120.300 0.144 0.000 2.632 423 Y HA 0.200 4.750 4.550 -0.000 0.000 0.336 423 Y C -0.205 175.803 175.900 0.180 0.000 1.237 423 Y CA -0.321 57.793 58.100 0.023 0.000 1.595 423 Y CB -0.309 38.107 38.460 -0.074 0.000 1.508 423 Y HN 0.141 nan 8.280 nan 0.000 0.480 424 I N 3.586 124.222 120.570 0.110 0.000 2.293 424 I HA 0.062 4.232 4.170 -0.000 0.000 0.299 424 I C 0.299 176.432 176.117 0.026 0.000 1.153 424 I CA -0.046 61.249 61.300 -0.007 0.000 1.302 424 I CB -0.046 37.878 38.000 -0.126 0.000 1.460 424 I HN 0.417 nan 8.210 nan 0.000 0.552 425 E N 7.325 127.575 120.200 0.084 0.000 2.292 425 E HA 0.421 4.771 4.350 -0.000 0.000 0.258 425 E C -2.222 174.371 176.600 -0.011 0.000 1.115 425 E CA -1.867 54.546 56.400 0.021 0.000 0.929 425 E CB 0.333 29.978 29.700 -0.092 0.000 1.161 425 E HN 0.170 nan 8.360 nan 0.000 0.453 426 P HA 0.042 nan 4.420 nan 0.000 0.269 426 P C -2.437 174.829 177.300 -0.056 0.000 1.211 426 P CA -0.703 62.226 63.100 -0.285 0.000 0.781 426 P CB -0.562 30.940 31.700 -0.330 0.000 0.877 427 P HA -0.090 nan 4.420 nan 0.000 0.266 427 P C -0.361 176.786 177.300 -0.254 0.000 1.193 427 P CA 0.723 63.539 63.100 -0.474 0.000 0.770 427 P CB -0.228 30.985 31.700 -0.811 0.000 0.836 428 Y N -1.933 118.389 120.300 0.037 0.000 4.916 428 Y HA -0.240 4.309 4.550 -0.000 0.000 0.247 428 Y C 0.578 176.591 175.900 0.188 0.000 0.962 428 Y CA 0.223 58.295 58.100 -0.048 0.000 1.933 428 Y CB -3.325 34.842 38.460 -0.489 0.000 1.451 428 Y HN 0.234 nan 8.280 nan 0.000 0.539 429 F N 4.864 125.093 119.950 0.465 0.000 2.571 429 F HA 0.199 4.726 4.527 -0.000 0.000 0.384 429 F C -1.232 174.709 175.800 0.234 0.000 1.058 429 F CA -1.805 56.417 58.000 0.369 0.000 1.200 429 F CB 0.281 39.385 39.000 0.175 0.000 1.077 429 F HN -0.202 nan 8.300 nan 0.000 0.558 430 P HA -0.033 nan 4.420 nan 0.000 0.269 430 P C -0.499 176.932 177.300 0.218 0.000 1.209 430 P CA -0.399 62.860 63.100 0.266 0.000 0.776 430 P CB 0.947 32.781 31.700 0.224 0.000 0.876 431 L N 4.054 125.379 121.223 0.170 0.000 2.499 431 L HA 0.072 4.412 4.340 -0.000 0.000 0.273 431 L C -0.209 176.690 176.870 0.049 0.000 1.195 431 L CA -0.075 54.769 54.840 0.007 0.000 0.882 431 L CB -0.319 41.699 42.059 -0.068 0.000 1.133 431 L HN 0.460 nan 8.230 nan 0.000 0.483 432 C N 6.721 126.019 119.300 -0.003 0.000 2.239 432 C HA 0.424 4.884 4.460 -0.000 0.000 0.325 432 C C 1.672 176.733 174.990 0.118 0.000 1.231 432 C CA -0.592 58.448 59.018 0.037 0.000 1.652 432 C CB -0.325 27.366 27.740 -0.081 0.000 2.284 432 C HN 1.054 nan 8.230 nan 0.000 0.499 433 R N 3.328 123.898 120.500 0.117 0.000 2.093 433 R HA 0.238 4.578 4.340 -0.000 0.000 0.224 433 R C 0.672 177.055 176.300 0.138 0.000 1.101 433 R CA 1.167 57.335 56.100 0.114 0.000 0.979 433 R CB 0.130 30.451 30.300 0.035 0.000 0.877 433 R HN 0.782 nan 8.270 nan 0.000 0.441 434 A N 0.100 122.982 122.820 0.103 0.000 2.589 434 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 434 A C -0.911 176.733 177.584 0.101 0.000 1.062 434 A CA -0.558 51.430 52.037 -0.082 0.000 0.686 434 A CB 1.678 20.285 19.000 -0.655 0.000 1.282 434 A HN 0.146 nan 8.150 nan 0.000 0.404 444 I N -0.552 119.884 120.570 -0.222 0.000 2.648 444 I HA 0.767 4.937 4.170 -0.000 0.000 0.304 444 I C -0.093 175.597 176.117 -0.712 0.000 1.009 444 I CA -1.289 59.753 61.300 -0.431 0.000 1.114 444 I CB 1.520 39.188 38.000 -0.553 0.000 1.293 444 I HN 0.446 nan 8.210 nan 0.000 0.449 445 I N 1.143 121.367 120.570 -0.577 0.000 2.532 445 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 445 I C -0.566 175.236 176.117 -0.524 0.000 1.014 445 I CA -0.243 60.747 61.300 -0.517 0.000 1.340 445 I CB 1.063 38.868 38.000 -0.326 0.000 1.422 445 I HN 0.877 nan 8.210 nan 0.000 0.528 446 W N 3.684 125.019 121.300 0.059 0.000 2.940 446 W HA 0.533 5.193 4.660 -0.000 0.000 0.297 446 W C 1.076 177.740 176.519 0.242 0.000 1.149 446 W CA 0.535 57.982 57.345 0.170 0.000 1.564 446 W CB 0.364 29.983 29.460 0.264 0.000 1.010 446 W HN 1.059 nan 8.180 nan 0.000 0.578 447 G N 0.618 109.645 108.800 0.378 0.000 2.712 447 G HA2 0.383 4.343 3.960 -0.000 0.000 0.683 447 G HA3 0.383 4.343 3.960 -0.000 0.000 0.683 447 G C -0.083 174.988 174.900 0.285 0.000 1.320 447 G CA -0.403 44.937 45.100 0.399 0.000 0.847 447 G HN 1.088 nan 8.290 nan 0.000 0.553 448 G N -0.568 108.387 108.800 0.258 0.000 2.770 448 G HA2 0.479 4.439 3.960 -0.000 0.000 0.686 448 G HA3 0.479 4.439 3.960 -0.000 0.000 0.686 448 G C -0.806 174.186 174.900 0.153 0.000 1.180 448 G CA 0.317 45.555 45.100 0.229 0.000 0.767 448 G HN 1.167 nan 8.290 nan 0.000 0.646 449 E N 2.382 122.677 120.200 0.157 0.000 2.183 449 E HA 0.450 4.800 4.350 -0.000 0.000 0.271 449 E C -1.611 175.063 176.600 0.124 0.000 0.919 449 E CA -1.925 54.550 56.400 0.124 0.000 0.781 449 E CB 1.992 31.756 29.700 0.107 0.000 1.140 449 E HN 0.163 nan 8.360 nan 0.000 0.402 450 P HA -0.189 nan 4.420 nan 0.000 0.215 450 P C 1.335 178.658 177.300 0.039 0.000 1.163 450 P CA 1.589 64.801 63.100 0.187 0.000 0.894 450 P CB 0.364 32.250 31.700 0.311 0.000 0.791 451 R N -0.740 119.704 120.500 -0.094 0.000 2.075 451 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 451 R C 2.133 178.199 176.300 -0.391 0.000 1.114 451 R CA 1.346 57.101 56.100 -0.575 0.000 0.972 451 R CB -0.747 29.338 30.300 -0.357 0.000 0.869 451 R HN 0.053 nan 8.270 nan 0.000 0.437 452 A N 0.784 123.519 122.820 -0.141 0.000 1.877 452 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 452 A C 2.138 179.675 177.584 -0.078 0.000 1.186 452 A CA 1.562 53.553 52.037 -0.078 0.000 0.620 452 A CB -1.033 17.977 19.000 0.015 0.000 0.822 452 A HN 0.507 nan 8.150 nan 0.000 0.443 453 H N 0.329 119.341 119.070 -0.098 0.000 2.353 453 H HA 0.061 4.617 4.556 -0.000 0.000 0.300 453 H C 1.502 176.736 175.328 -0.157 0.000 1.090 453 H CA 1.079 57.079 56.048 -0.080 0.000 1.327 453 H CB -0.454 29.315 29.762 0.011 0.000 1.383 453 H HN 0.474 nan 8.280 nan 0.000 0.508 457 Q N 0.376 119.880 119.800 -0.492 0.000 2.050 457 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 457 Q C 1.951 177.815 176.000 -0.227 0.000 0.980 457 Q CA 2.027 57.637 55.803 -0.321 0.000 0.840 457 Q CB -0.213 28.394 28.738 -0.219 0.000 0.898 457 Q HN 0.508 nan 8.270 nan 0.000 0.424 458 V N 1.171 120.924 119.914 -0.268 0.000 2.332 458 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 458 V C 1.764 177.842 176.094 -0.027 0.000 1.055 458 V CA 2.235 64.426 62.300 -0.182 0.000 1.038 458 V CB -0.521 31.173 31.823 -0.214 0.000 0.651 458 V HN 0.410 nan 8.190 nan 0.000 0.450 459 D N -0.222 120.129 120.400 -0.081 0.000 2.123 459 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 459 D C 2.136 178.488 176.300 0.087 0.000 0.976 459 D CA 1.156 55.172 54.000 0.025 0.000 0.831 459 D CB -0.158 40.690 40.800 0.079 0.000 0.974 459 D HN 0.342 nan 8.370 nan 0.000 0.469 460 A N 0.480 123.294 122.820 -0.010 0.000 1.940 460 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 460 A C 2.210 179.891 177.584 0.162 0.000 1.176 460 A CA 1.236 53.325 52.037 0.088 0.000 0.631 460 A CB -1.416 17.563 19.000 -0.035 0.000 0.814 460 A HN 0.662 nan 8.150 nan 0.000 0.446 461 W N 0.742 122.019 121.300 -0.039 0.000 2.381 461 W HA -0.166 4.494 4.660 0.000 0.000 0.301 461 W C 1.904 178.454 176.519 0.052 0.000 1.205 461 W CA 1.733 59.084 57.345 0.010 0.000 1.285 461 W CB -0.078 29.385 29.460 0.004 0.000 1.133 461 W HN 0.337 nan 8.180 nan 0.000 0.521 462 K N -0.236 120.254 120.400 0.150 0.000 2.057 462 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 462 K C 2.097 178.724 176.600 0.044 0.000 1.050 462 K CA 1.226 57.552 56.287 0.065 0.000 0.935 462 K CB -0.365 32.196 32.500 0.101 0.000 0.715 462 K HN 0.069 nan 8.250 nan 0.000 0.439 463 Q N 0.815 120.652 119.800 0.061 0.000 2.050 463 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 463 Q C 2.392 178.380 176.000 -0.020 0.000 0.980 463 Q CA 1.435 57.262 55.803 0.040 0.000 0.840 463 Q CB -0.447 28.323 28.738 0.054 0.000 0.898 463 Q HN 0.376 nan 8.270 nan 0.000 0.424 464 L N -0.738 120.431 121.223 -0.090 0.000 2.093 464 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 464 L C 2.242 179.025 176.870 -0.146 0.000 1.085 464 L CA 1.593 56.297 54.840 -0.226 0.000 0.755 464 L CB -0.882 41.047 42.059 -0.216 0.000 0.904 464 L HN 0.005 nan 8.230 nan 0.000 0.435 465 Q N 0.340 120.087 119.800 -0.089 0.000 2.020 465 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 465 Q C 2.267 178.398 176.000 0.219 0.000 0.982 465 Q CA 2.457 58.291 55.803 0.051 0.000 0.838 465 Q CB -0.539 28.211 28.738 0.020 0.000 0.899 465 Q HN 0.642 nan 8.270 nan 0.000 0.423 466 T N 1.035 115.695 114.554 0.178 0.000 2.635 466 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 466 T C 1.395 176.205 174.700 0.183 0.000 1.040 466 T CA 1.629 63.843 62.100 0.190 0.000 1.156 466 T CB -0.534 68.409 68.868 0.126 0.000 0.863 466 T HN 0.281 nan 8.240 nan 0.000 0.430 467 F N 0.881 120.816 119.950 -0.025 0.000 2.069 467 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 467 F C 1.845 177.665 175.800 0.032 0.000 1.113 467 F CA 1.410 59.381 58.000 -0.049 0.000 1.214 467 F CB -0.375 38.479 39.000 -0.244 0.000 0.978 467 F HN 0.067 nan 8.300 nan 0.000 0.474 468 F N 0.266 120.268 119.950 0.087 0.000 2.134 468 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 468 F C 2.566 178.418 175.800 0.087 0.000 1.097 468 F CA 1.921 59.879 58.000 -0.071 0.000 1.264 468 F CB -1.485 37.246 39.000 -0.447 0.000 1.001 468 F HN 0.101 nan 8.300 nan 0.000 0.479 469 H N -0.588 118.746 119.070 0.440 0.000 2.352 469 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 469 H C 2.335 177.692 175.328 0.048 0.000 1.097 469 H CA 1.848 58.045 56.048 0.249 0.000 1.311 469 H CB -0.066 29.785 29.762 0.150 0.000 1.377 469 H HN 0.127 nan 8.280 nan 0.000 0.504 470 K N -0.021 120.406 120.400 0.044 0.000 2.026 470 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 470 K C 1.589 177.979 176.600 -0.350 0.000 1.048 470 K CA 1.629 57.786 56.287 -0.215 0.000 0.929 470 K CB 0.082 32.351 32.500 -0.384 0.000 0.713 470 K HN 0.490 nan 8.250 nan 0.000 0.439 471 H N -0.745 118.213 119.070 -0.187 0.000 2.497 471 H HA 0.074 4.630 4.556 -0.000 0.000 0.282 471 H C 0.449 175.735 175.328 -0.069 0.000 1.003 471 H CA 0.312 56.238 56.048 -0.202 0.000 1.307 471 H CB 0.302 29.808 29.762 -0.425 0.000 1.437 471 H HN 0.047 nan 8.280 nan 0.000 0.544 472 L N 0.000 121.293 121.223 0.117 0.000 2.949 472 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 472 L CA 0.000 54.916 54.840 0.126 0.000 0.813 472 L CB 0.000 42.166 42.059 0.179 0.000 0.961 472 L HN 0.000 nan 8.230 nan 0.000 0.502