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 1h6d_1_D DATA FIRST_RESID 52 DATA SEQUENCE AATLPAGASQ VPTTPAGRPM PYAIRPMPED RRFGYAIVGL GKYALNQILP DATA SEQUENCE GFAGCQHSRI EALVSGNAEK AKIVAAEYGV DPRKIYDYSN FDKIAKDPKI DATA SEQUENCE DAVYIILPNS LHAEFAIRAF KAGKHVMCEK PMATSVADCQ RMIDAAKAAN DATA SEQUENCE KKLMIGYRCH YDPMNRAAVK LIRENQLGKL GMVTTDNSDV MDQNDPAQQW DATA SEQUENCE RLRRELAGGG SLMDIGIYGL NGTRYLLGEE PIEVRAYTYS DPNDERFVEV DATA SEQUENCE EDRIIWQMRF RSGALSHGAS SYSTTTTSRF SVQGDKAVLL MDPATGYYQN DATA SEQUENCE LISVQTPGHA NQSMMPQFIM PANNQFSAQL DHLAEAVINN KPVRSPGEEG DATA SEQUENCE MQDVRLIQAI YEAARTGRPV NTDWGYVRQG GY 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 52 A HA 0.000 nan 4.320 nan 0.000 0.244 52 A C 0.000 177.584 177.584 -0.000 0.000 1.274 52 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 52 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 53 A N 2.479 125.299 122.820 -0.000 0.000 2.548 53 A HA 0.569 4.873 4.320 -0.026 0.000 0.247 53 A C 0.834 178.417 177.584 -0.001 0.000 1.067 53 A CA 1.209 53.245 52.037 -0.001 0.000 0.757 53 A CB -0.427 18.573 19.000 -0.001 0.000 0.996 53 A HN 2.126 nan 8.150 nan 0.000 0.504 54 T N 0.838 115.391 114.554 -0.001 0.000 2.906 54 T HA 0.635 4.969 4.350 -0.026 0.000 0.295 54 T C -0.135 174.563 174.700 -0.003 0.000 1.075 54 T CA -0.909 61.190 62.100 -0.002 0.000 1.005 54 T CB 0.668 69.535 68.868 -0.002 0.000 1.136 54 T HN 0.462 nan 8.240 nan 0.000 0.498 55 L N 2.757 123.977 121.223 -0.004 0.000 2.506 55 L HA 0.295 4.619 4.340 -0.026 0.000 0.281 55 L C -1.305 175.562 176.870 -0.005 0.000 1.228 55 L CA -1.495 53.342 54.840 -0.006 0.000 0.850 55 L CB -0.032 42.023 42.059 -0.007 0.000 1.110 55 L HN 0.610 nan 8.230 nan 0.000 0.496 56 P HA 0.041 nan 4.420 nan 0.000 0.272 56 P C 0.108 177.406 177.300 -0.004 0.000 1.240 56 P CA -0.319 62.779 63.100 -0.004 0.000 0.791 56 P CB 0.814 32.512 31.700 -0.004 0.000 0.978 57 A N 2.074 124.893 122.820 -0.002 0.000 1.873 57 A HA -0.142 4.162 4.320 -0.026 0.000 0.218 57 A C 2.379 179.961 177.584 -0.004 0.000 1.193 57 A CA 2.408 54.444 52.037 -0.002 0.000 0.629 57 A CB -1.927 17.074 19.000 0.001 0.000 0.826 57 A HN 0.677 nan 8.150 nan 0.000 0.447 58 G N -0.558 108.239 108.800 -0.005 0.000 2.491 58 G HA2 -0.094 3.850 3.960 -0.026 0.000 0.218 58 G HA3 -0.094 3.850 3.960 -0.026 0.000 0.218 58 G C 1.790 176.681 174.900 -0.015 0.000 1.180 58 G CA 1.899 46.993 45.100 -0.010 0.000 0.774 58 G HN 0.920 nan 8.290 nan 0.000 0.562 59 A N 1.100 123.910 122.820 -0.017 0.000 1.902 59 A HA -0.023 4.281 4.320 -0.026 0.000 0.217 59 A C 2.744 180.319 177.584 -0.015 0.000 1.181 59 A CA 2.665 54.691 52.037 -0.019 0.000 0.623 59 A CB -0.770 18.219 19.000 -0.019 0.000 0.818 59 A HN 0.830 nan 8.150 nan 0.000 0.443 60 S N -0.489 115.204 115.700 -0.011 0.000 2.447 60 S HA -0.175 4.279 4.470 -0.026 0.000 0.233 60 S C 1.674 176.270 174.600 -0.007 0.000 1.006 60 S CA 1.262 59.457 58.200 -0.008 0.000 0.957 60 S CB -0.408 62.789 63.200 -0.006 0.000 0.773 60 S HN 0.706 nan 8.310 nan 0.000 0.507 61 Q N 0.758 120.553 119.800 -0.008 0.000 2.424 61 Q HA 0.222 4.547 4.340 -0.026 0.000 0.204 61 Q C -0.179 175.817 176.000 -0.008 0.000 0.933 61 Q CA 0.036 55.835 55.803 -0.006 0.000 0.929 61 Q CB 0.054 28.790 28.738 -0.004 0.000 1.037 61 Q HN 0.395 nan 8.270 nan 0.000 0.511 62 V N 4.905 124.812 119.914 -0.011 0.000 2.493 62 V HA 0.029 4.133 4.120 -0.026 0.000 0.292 62 V C -1.617 174.471 176.094 -0.010 0.000 1.016 62 V CA -0.948 61.344 62.300 -0.013 0.000 1.097 62 V CB -0.270 31.542 31.823 -0.018 0.000 0.947 62 V HN 0.201 nan 8.190 nan 0.000 0.479 63 P HA 0.116 nan 4.420 nan 0.000 0.271 63 P C 0.689 177.984 177.300 -0.008 0.000 1.218 63 P CA -0.130 62.966 63.100 -0.007 0.000 0.780 63 P CB 0.783 32.480 31.700 -0.005 0.000 0.901 64 T N -2.390 112.160 114.554 -0.007 0.000 3.129 64 T HA 0.079 4.413 4.350 -0.026 0.000 0.251 64 T C 0.802 175.499 174.700 -0.006 0.000 1.117 64 T CA 0.093 62.189 62.100 -0.007 0.000 1.034 64 T CB -0.733 68.131 68.868 -0.006 0.000 0.968 64 T HN 0.596 nan 8.240 nan 0.000 0.526 65 T N -0.591 113.960 114.554 -0.005 0.000 2.942 65 T HA 0.619 4.953 4.350 -0.026 0.000 0.289 65 T C -3.161 171.537 174.700 -0.004 0.000 1.044 65 T CA -2.258 59.840 62.100 -0.004 0.000 1.023 65 T CB 0.917 69.783 68.868 -0.003 0.000 1.123 65 T HN -0.189 nan 8.240 nan 0.000 0.512 66 P HA 0.432 nan 4.420 nan 0.000 0.260 66 P C -1.051 176.248 177.300 -0.002 0.000 1.185 66 P CA 0.204 63.302 63.100 -0.003 0.000 0.763 66 P CB -0.032 31.667 31.700 -0.002 0.000 0.776 67 A N 3.173 125.992 122.820 -0.003 0.000 2.574 67 A HA 0.685 4.989 4.320 -0.026 0.000 0.297 67 A C 0.076 177.659 177.584 -0.001 0.000 1.062 67 A CA -0.353 51.683 52.037 -0.002 0.000 0.686 67 A CB 1.222 20.221 19.000 -0.002 0.000 1.285 67 A HN 0.539 nan 8.150 nan 0.000 0.403 68 G N 0.844 109.644 108.800 0.001 0.000 2.544 68 G HA2 0.515 4.459 3.960 -0.026 0.000 0.242 68 G HA3 0.515 4.459 3.960 -0.026 0.000 0.242 68 G C -0.179 174.722 174.900 0.002 0.000 1.247 68 G CA -0.260 44.842 45.100 0.003 0.000 0.840 68 G HN 0.682 nan 8.290 nan 0.000 0.578 69 R N 0.367 120.868 120.500 0.003 0.000 2.888 69 R HA 0.473 4.797 4.340 -0.026 0.000 0.264 69 R C -1.941 174.364 176.300 0.009 0.000 1.045 69 R CA -1.309 54.791 56.100 0.001 0.000 0.962 69 R CB 0.796 31.091 30.300 -0.007 0.000 1.210 69 R HN 0.578 nan 8.270 nan 0.000 0.479 70 P HA 0.165 nan 4.420 nan 0.000 0.274 70 P C -0.332 176.989 177.300 0.035 0.000 1.260 70 P CA -0.612 62.504 63.100 0.027 0.000 0.793 70 P CB 0.405 32.127 31.700 0.036 0.000 1.048 71 M N 2.185 121.814 119.600 0.049 0.000 2.252 71 M HA 0.165 4.629 4.480 -0.026 0.000 0.348 71 M C -1.947 174.404 176.300 0.085 0.000 1.334 71 M CA -1.608 53.726 55.300 0.057 0.000 1.071 71 M CB -0.520 32.114 32.600 0.057 0.000 1.763 71 M HN 0.229 nan 8.290 nan 0.000 0.452 72 P HA 0.052 nan 4.420 nan 0.000 0.272 72 P C -1.173 176.256 177.300 0.214 0.000 1.240 72 P CA -0.200 62.959 63.100 0.099 0.000 0.791 72 P CB 0.251 31.984 31.700 0.054 0.000 0.978 73 Y N -0.120 120.184 120.300 0.007 0.000 2.497 73 Y HA 0.262 4.797 4.550 -0.025 0.000 0.334 73 Y C 1.118 177.026 175.900 0.013 0.000 1.199 73 Y CA -0.852 57.254 58.100 0.010 0.000 1.425 73 Y CB -0.221 38.243 38.460 0.007 0.000 1.291 73 Y HN 0.389 nan 8.280 nan 0.000 0.562 74 A N 4.803 127.698 122.820 0.126 0.000 2.276 74 A HA 0.556 4.860 4.320 -0.026 0.000 0.316 74 A C 0.555 178.182 177.584 0.071 0.000 1.229 74 A CA -0.604 51.481 52.037 0.080 0.000 0.851 74 A CB -0.254 18.772 19.000 0.043 0.000 1.165 74 A HN 0.837 nan 8.150 nan 0.000 0.513 75 I N -0.372 120.244 120.570 0.078 0.000 4.082 75 I HA 0.418 4.572 4.170 -0.026 0.000 0.337 75 I C 0.308 176.466 176.117 0.067 0.000 1.352 75 I CA -0.506 60.840 61.300 0.076 0.000 1.097 75 I CB -0.105 37.951 38.000 0.094 0.000 1.048 75 I HN 0.587 nan 8.210 nan 0.000 0.393 76 R N -0.239 120.295 120.500 0.057 0.000 2.710 76 R HA 0.683 5.007 4.340 -0.026 0.000 0.270 76 R C -3.296 173.028 176.300 0.039 0.000 1.021 76 R CA -1.830 54.300 56.100 0.051 0.000 0.889 76 R CB -0.779 29.556 30.300 0.058 0.000 1.243 76 R HN -0.271 nan 8.270 nan 0.000 0.464 77 P HA 0.070 nan 4.420 nan 0.000 0.261 77 P C -0.622 176.687 177.300 0.014 0.000 1.203 77 P CA 0.272 63.383 63.100 0.018 0.000 0.767 77 P CB 0.387 32.096 31.700 0.016 0.000 0.785 78 M N 5.935 125.540 119.600 0.008 0.000 2.274 78 M HA 0.306 4.770 4.480 -0.026 0.000 0.344 78 M C -2.019 174.273 176.300 -0.014 0.000 1.161 78 M CA -2.604 52.701 55.300 0.008 0.000 1.126 78 M CB 0.352 32.960 32.600 0.015 0.000 1.522 78 M HN 0.147 nan 8.290 nan 0.000 0.461 79 P HA 0.164 nan 4.420 nan 0.000 0.271 79 P C -0.576 176.708 177.300 -0.028 0.000 1.218 79 P CA 0.184 63.273 63.100 -0.018 0.000 0.780 79 P CB 1.385 33.093 31.700 0.014 0.000 0.901 80 E N 0.901 121.062 120.200 -0.064 0.000 2.870 80 E HA 0.073 4.408 4.350 -0.026 0.000 0.185 80 E C -0.315 176.304 176.600 0.032 0.000 1.084 80 E CA 0.209 56.591 56.400 -0.029 0.000 1.246 80 E CB 0.269 29.921 29.700 -0.081 0.000 1.382 80 E HN 0.655 nan 8.360 nan 0.000 0.492 81 D N -1.535 118.898 120.400 0.055 0.000 2.626 81 D HA 0.324 4.948 4.640 -0.026 0.000 0.278 81 D C -0.418 175.973 176.300 0.153 0.000 1.211 81 D CA -0.799 53.277 54.000 0.128 0.000 0.903 81 D CB 1.063 41.975 40.800 0.188 0.000 1.408 81 D HN -0.212 nan 8.370 nan 0.000 0.454 82 R N 0.176 120.771 120.500 0.158 0.000 2.776 82 R HA 0.219 4.543 4.340 -0.026 0.000 0.391 82 R C 0.940 177.352 176.300 0.187 0.000 1.116 82 R CA -0.209 56.000 56.100 0.182 0.000 1.056 82 R CB 0.144 30.529 30.300 0.141 0.000 1.369 82 R HN 0.691 nan 8.270 nan 0.000 0.590 83 R N -1.153 119.471 120.500 0.207 0.000 2.096 83 R HA 0.021 4.345 4.340 -0.026 0.000 0.235 83 R C 0.343 176.772 176.300 0.215 0.000 1.127 83 R CA 0.898 57.105 56.100 0.178 0.000 0.968 83 R CB -0.184 30.210 30.300 0.158 0.000 0.861 83 R HN -0.078 nan 8.270 nan 0.000 0.440 84 F N 2.278 122.288 119.950 0.101 0.000 2.421 84 F HA 0.431 4.933 4.527 -0.041 0.000 0.358 84 F C 0.312 176.189 175.800 0.127 0.000 1.115 84 F CA -0.723 57.320 58.000 0.071 0.000 1.160 84 F CB 1.243 40.286 39.000 0.073 0.000 1.123 84 F HN 0.104 nan 8.300 nan 0.000 0.508 85 G N 5.364 114.036 108.800 -0.213 0.000 2.335 85 G HA2 0.375 4.319 3.960 -0.026 0.000 0.316 85 G HA3 0.375 4.319 3.960 -0.026 0.000 0.316 85 G C -1.718 173.068 174.900 -0.191 0.000 1.129 85 G CA -0.255 44.792 45.100 -0.088 0.000 0.899 85 G HN 0.533 nan 8.290 nan 0.000 0.448 86 Y N 0.554 120.844 120.300 -0.017 0.000 2.496 86 Y HA 0.579 5.120 4.550 -0.016 0.000 0.331 86 Y C 0.543 176.425 175.900 -0.028 0.000 1.140 86 Y CA -0.462 57.664 58.100 0.043 0.000 1.166 86 Y CB 2.494 41.139 38.460 0.309 0.000 1.249 86 Y HN 0.669 nan 8.280 nan 0.000 0.479 87 A N 3.624 126.559 122.820 0.191 0.000 2.360 87 A HA 0.550 4.854 4.320 -0.026 0.000 0.309 87 A C -1.234 176.448 177.584 0.164 0.000 1.311 87 A CA -0.592 51.497 52.037 0.088 0.000 0.805 87 A CB -0.205 18.795 19.000 -0.001 0.000 1.144 87 A HN 0.517 nan 8.150 nan 0.000 0.486 88 I N 3.258 123.882 120.570 0.090 0.000 2.396 88 I HA 0.176 4.330 4.170 -0.026 0.000 0.289 88 I C -0.103 176.019 176.117 0.008 0.000 1.056 88 I CA -0.140 61.191 61.300 0.053 0.000 1.365 88 I CB 0.870 38.831 38.000 -0.064 0.000 1.407 88 I HN 0.266 nan 8.210 nan 0.000 0.509 89 V N 5.122 125.036 119.914 -0.001 0.000 2.328 89 V HA 0.735 4.839 4.120 -0.026 0.000 0.278 89 V C 0.530 176.573 176.094 -0.085 0.000 1.021 89 V CA -0.510 61.760 62.300 -0.051 0.000 0.838 89 V CB 0.887 32.647 31.823 -0.106 0.000 0.999 89 V HN 1.069 nan 8.190 nan 0.000 0.447 90 G N 4.934 113.705 108.800 -0.048 0.000 2.721 90 G HA2 -0.130 3.815 3.960 -0.026 0.000 0.462 90 G HA3 -0.130 3.815 3.960 -0.026 0.000 0.462 90 G C -0.573 174.301 174.900 -0.044 0.000 1.062 90 G CA -0.905 44.179 45.100 -0.026 0.000 1.233 90 G HN 0.706 nan 8.290 nan 0.000 0.545 91 L N 2.298 123.506 121.223 -0.026 0.000 2.416 91 L HA 0.424 4.748 4.340 -0.026 0.000 0.243 91 L C 1.538 178.408 176.870 0.001 0.000 1.373 91 L CA 0.344 55.165 54.840 -0.032 0.000 1.227 91 L CB -0.541 41.504 42.059 -0.024 0.000 1.428 91 L HN 0.585 nan 8.230 nan 0.000 0.425 92 G N -0.068 108.739 108.800 0.011 0.000 2.583 92 G HA2 0.175 4.119 3.960 -0.026 0.000 0.280 92 G HA3 0.175 4.119 3.960 -0.026 0.000 0.280 92 G C 0.673 175.615 174.900 0.070 0.000 1.376 92 G CA -0.477 44.660 45.100 0.061 0.000 1.043 92 G HN 0.328 nan 8.290 nan 0.000 0.538 93 K N -1.642 118.830 120.400 0.120 0.000 2.044 93 K HA -0.201 4.103 4.320 -0.026 0.000 0.210 93 K C 2.077 178.762 176.600 0.140 0.000 1.049 93 K CA 1.651 58.014 56.287 0.125 0.000 0.927 93 K CB -0.386 32.204 32.500 0.151 0.000 0.713 93 K HN 0.442 nan 8.250 nan 0.000 0.443 94 Y N 0.682 120.992 120.300 0.017 0.000 2.200 94 Y HA -0.089 4.444 4.550 -0.028 0.000 0.290 94 Y C 1.983 177.797 175.900 -0.142 0.000 1.137 94 Y CA 1.055 59.125 58.100 -0.050 0.000 1.163 94 Y CB -0.598 37.861 38.460 -0.002 0.000 0.988 94 Y HN 0.179 nan 8.280 nan 0.000 0.518 95 A N -0.324 122.411 122.820 -0.141 0.000 1.877 95 A HA -0.165 4.139 4.320 -0.026 0.000 0.216 95 A C 2.015 179.447 177.584 -0.253 0.000 1.186 95 A CA 2.033 53.904 52.037 -0.278 0.000 0.620 95 A CB -1.006 17.884 19.000 -0.184 0.000 0.822 95 A HN 0.408 nan 8.150 nan 0.000 0.443 96 L N 0.061 121.203 121.223 -0.135 0.000 2.270 96 L HA 0.016 4.340 4.340 -0.026 0.000 0.210 96 L C 2.049 178.875 176.870 -0.073 0.000 1.104 96 L CA 1.171 55.964 54.840 -0.077 0.000 0.804 96 L CB -0.722 41.334 42.059 -0.004 0.000 0.937 96 L HN 0.372 nan 8.230 nan 0.000 0.450 97 N N -1.097 117.542 118.700 -0.102 0.000 2.305 97 N HA -0.060 4.665 4.740 -0.026 0.000 0.179 97 N C 1.488 176.845 175.510 -0.255 0.000 1.019 97 N CA 0.851 53.846 53.050 -0.092 0.000 0.869 97 N CB 0.313 38.801 38.487 0.002 0.000 1.000 97 N HN 0.359 nan 8.380 nan 0.000 0.431 98 Q N -0.098 119.391 119.800 -0.520 0.000 2.548 98 Q HA 0.219 4.543 4.340 -0.026 0.000 0.230 98 Q C 2.144 177.604 176.000 -0.899 0.000 0.899 98 Q CA 0.078 55.311 55.803 -0.950 0.000 0.936 98 Q CB 0.060 27.910 28.738 -1.480 0.000 1.114 98 Q HN 0.171 nan 8.270 nan 0.000 0.606 99 I N 1.615 121.685 120.570 -0.834 0.000 2.133 99 I HA -0.169 3.986 4.170 -0.026 0.000 0.238 99 I C 2.542 178.531 176.117 -0.213 0.000 1.074 99 I CA 1.133 62.114 61.300 -0.531 0.000 1.342 99 I CB -1.225 36.426 38.000 -0.582 0.000 1.053 99 I HN 0.114 nan 8.210 nan 0.000 0.404 100 L N 0.562 121.655 121.223 -0.217 0.000 2.012 100 L HA -0.172 4.152 4.340 -0.026 0.000 0.210 100 L C -0.113 176.724 176.870 -0.055 0.000 1.073 100 L CA 1.863 56.567 54.840 -0.227 0.000 0.748 100 L CB -2.289 39.380 42.059 -0.651 0.000 0.891 100 L HN 0.183 nan 8.230 nan 0.000 0.431 101 P HA -0.094 nan 4.420 nan 0.000 0.222 101 P C 1.462 178.796 177.300 0.057 0.000 1.147 101 P CA 1.349 64.513 63.100 0.106 0.000 0.790 101 P CB -0.136 31.582 31.700 0.030 0.000 0.780 102 G N -1.882 106.885 108.800 -0.055 0.000 2.598 102 G HA2 -0.201 3.743 3.960 -0.026 0.000 0.215 102 G HA3 -0.201 3.743 3.960 -0.026 0.000 0.215 102 G C 1.073 175.939 174.900 -0.057 0.000 1.131 102 G CA 0.031 45.093 45.100 -0.064 0.000 0.785 102 G HN 0.178 nan 8.290 nan 0.000 0.539 103 F N 1.606 121.534 119.950 -0.037 0.000 2.234 103 F HA 0.087 4.596 4.527 -0.030 0.000 0.299 103 F C 2.923 178.745 175.800 0.036 0.000 1.087 103 F CA 0.761 58.756 58.000 -0.008 0.000 1.340 103 F CB -0.053 38.929 39.000 -0.030 0.000 1.031 103 F HN 0.222 nan 8.300 nan 0.000 0.500 104 A N 0.216 123.170 122.820 0.224 0.000 1.927 104 A HA -0.209 4.095 4.320 -0.026 0.000 0.220 104 A C 2.492 180.138 177.584 0.103 0.000 1.185 104 A CA 2.031 54.163 52.037 0.157 0.000 0.639 104 A CB -1.609 17.470 19.000 0.132 0.000 0.820 104 A HN 0.406 nan 8.150 nan 0.000 0.451 105 G N -1.684 107.163 108.800 0.078 0.000 2.650 105 G HA2 0.108 4.052 3.960 -0.026 0.000 0.214 105 G HA3 0.108 4.052 3.960 -0.026 0.000 0.214 105 G C 0.639 175.552 174.900 0.022 0.000 1.136 105 G CA 0.541 45.672 45.100 0.051 0.000 0.789 105 G HN 0.507 nan 8.290 nan 0.000 0.536 106 C N 0.514 119.825 119.300 0.018 0.000 2.702 106 C HA 0.142 4.586 4.460 -0.026 0.000 0.411 106 C C 1.630 176.602 174.990 -0.029 0.000 1.286 106 C CA 0.178 59.190 59.018 -0.010 0.000 1.979 106 C CB 0.628 28.376 27.740 0.013 0.000 2.728 106 C HN 0.572 nan 8.230 nan 0.000 0.652 107 Q N -0.003 119.722 119.800 -0.126 0.000 2.247 107 Q HA 0.129 4.454 4.340 -0.026 0.000 0.211 107 Q C 0.311 175.975 176.000 -0.560 0.000 0.861 107 Q CA 0.571 56.177 55.803 -0.328 0.000 0.949 107 Q CB 0.443 28.915 28.738 -0.443 0.000 1.115 107 Q HN 0.798 nan 8.270 nan 0.000 0.507 108 H N -1.602 117.518 119.070 0.083 0.000 3.627 108 H HA 0.317 4.866 4.556 -0.011 0.000 0.262 108 H C -0.354 175.101 175.328 0.210 0.000 1.166 108 H CA -0.082 56.031 56.048 0.108 0.000 1.122 108 H CB 1.107 30.895 29.762 0.043 0.000 1.787 108 H HN -0.082 nan 8.280 nan 0.000 0.783 109 S N 1.403 117.304 115.700 0.335 0.000 2.566 109 S HA 0.763 5.217 4.470 -0.026 0.000 0.298 109 S C 0.152 175.070 174.600 0.530 0.000 1.083 109 S CA -0.920 57.585 58.200 0.508 0.000 0.978 109 S CB 2.769 66.279 63.200 0.517 0.000 1.073 109 S HN 0.475 nan 8.310 nan 0.000 0.491 110 R N 0.116 120.947 120.500 0.551 0.000 2.764 110 R HA 0.631 4.955 4.340 -0.026 0.000 0.270 110 R C -1.773 174.494 176.300 -0.056 0.000 1.014 110 R CA -0.924 55.329 56.100 0.255 0.000 0.904 110 R CB 0.677 31.067 30.300 0.150 0.000 1.236 110 R HN 0.529 nan 8.270 nan 0.000 0.466 111 I N 2.111 122.435 120.570 -0.411 0.000 2.301 111 I HA 0.137 4.291 4.170 -0.026 0.000 0.292 111 I C 0.584 176.592 176.117 -0.182 0.000 1.046 111 I CA -0.188 60.803 61.300 -0.516 0.000 1.282 111 I CB 1.593 39.196 38.000 -0.660 0.000 1.409 111 I HN 0.842 nan 8.210 nan 0.000 0.484 112 E N 5.247 125.391 120.200 -0.094 0.000 2.162 112 E HA 0.284 4.618 4.350 -0.026 0.000 0.193 112 E C 0.147 176.736 176.600 -0.018 0.000 0.953 112 E CA 0.480 56.855 56.400 -0.041 0.000 0.849 112 E CB 0.551 30.229 29.700 -0.037 0.000 0.810 112 E HN 0.713 nan 8.360 nan 0.000 0.470 113 A N -0.345 122.465 122.820 -0.017 0.000 2.594 113 A HA 0.684 4.988 4.320 -0.026 0.000 0.291 113 A C -1.552 176.043 177.584 0.018 0.000 1.105 113 A CA -0.757 51.302 52.037 0.036 0.000 0.694 113 A CB 1.013 20.064 19.000 0.085 0.000 1.291 113 A HN 0.110 nan 8.150 nan 0.000 0.410 114 L N 0.314 121.574 121.223 0.063 0.000 2.354 114 L HA 0.783 5.107 4.340 -0.026 0.000 0.269 114 L C -1.124 175.793 176.870 0.078 0.000 1.005 114 L CA -1.112 53.745 54.840 0.028 0.000 0.819 114 L CB 2.169 44.228 42.059 -0.000 0.000 1.311 114 L HN 0.432 nan 8.230 nan 0.000 0.423 115 V N 1.080 121.004 119.914 0.015 0.000 2.569 115 V HA 0.694 4.798 4.120 -0.026 0.000 0.301 115 V C -0.480 175.486 176.094 -0.214 0.000 1.044 115 V CA -0.357 61.928 62.300 -0.026 0.000 0.874 115 V CB 1.638 33.493 31.823 0.053 0.000 1.002 115 V HN 0.947 nan 8.190 nan 0.000 0.424 116 S N 2.463 117.937 115.700 -0.376 0.000 2.611 116 S HA 0.693 5.148 4.470 -0.026 0.000 0.268 116 S C 0.381 174.639 174.600 -0.570 0.000 1.156 116 S CA 0.018 57.928 58.200 -0.482 0.000 0.817 116 S CB 1.669 64.779 63.200 -0.150 0.000 1.122 116 S HN 1.000 nan 8.310 nan 0.000 0.466 117 G N -0.193 108.447 108.800 -0.266 0.000 3.126 117 G HA2 0.191 4.136 3.960 -0.026 0.000 0.224 117 G HA3 0.191 4.136 3.960 -0.026 0.000 0.224 117 G C 0.101 175.012 174.900 0.019 0.000 1.142 117 G CA -0.311 44.778 45.100 -0.018 0.000 0.759 117 G HN 0.799 nan 8.290 nan 0.000 0.550 118 N N 0.346 119.043 118.700 -0.004 0.000 2.816 118 N HA 0.460 5.184 4.740 -0.026 0.000 0.236 118 N C 1.579 177.082 175.510 -0.012 0.000 1.076 118 N CA -0.050 53.005 53.050 0.007 0.000 0.902 118 N CB 0.799 39.300 38.487 0.023 0.000 1.149 118 N HN -0.021 nan 8.380 nan 0.000 0.506 119 A N 2.224 125.034 122.820 -0.016 0.000 1.917 119 A HA -0.239 4.065 4.320 -0.026 0.000 0.219 119 A C 1.954 179.532 177.584 -0.010 0.000 1.182 119 A CA 1.445 53.470 52.037 -0.019 0.000 0.633 119 A CB -0.479 18.511 19.000 -0.018 0.000 0.819 119 A HN 0.815 nan 8.150 nan 0.000 0.448 120 E N -0.099 120.099 120.200 -0.003 0.000 2.049 120 E HA -0.302 4.032 4.350 -0.026 0.000 0.198 120 E C 2.118 178.720 176.600 0.003 0.000 1.007 120 E CA 1.890 58.290 56.400 0.000 0.000 0.809 120 E CB -0.189 29.513 29.700 0.004 0.000 0.749 120 E HN 0.666 nan 8.360 nan 0.000 0.450 121 K N 0.274 120.678 120.400 0.005 0.000 2.002 121 K HA -0.150 4.154 4.320 -0.026 0.000 0.209 121 K C 2.105 178.710 176.600 0.008 0.000 1.048 121 K CA 1.554 57.846 56.287 0.010 0.000 0.930 121 K CB -0.369 32.139 32.500 0.013 0.000 0.714 121 K HN 0.148 nan 8.250 nan 0.000 0.438 122 A N 1.319 124.138 122.820 -0.002 0.000 1.948 122 A HA -0.254 4.050 4.320 -0.026 0.000 0.220 122 A C 1.946 179.533 177.584 0.005 0.000 1.177 122 A CA 2.148 54.182 52.037 -0.005 0.000 0.636 122 A CB -0.531 18.456 19.000 -0.023 0.000 0.815 122 A HN 0.440 nan 8.150 nan 0.000 0.449 123 K N -0.631 119.770 120.400 0.001 0.000 2.025 123 K HA -0.011 4.293 4.320 -0.026 0.000 0.207 123 K C 1.841 178.447 176.600 0.010 0.000 1.049 123 K CA 1.488 57.776 56.287 0.002 0.000 0.933 123 K CB -0.348 32.150 32.500 -0.004 0.000 0.714 123 K HN 0.530 nan 8.250 nan 0.000 0.438 124 I N 0.876 121.452 120.570 0.011 0.000 2.226 124 I HA -0.253 3.901 4.170 -0.026 0.000 0.245 124 I C 2.081 178.217 176.117 0.031 0.000 1.100 124 I CA 1.080 62.388 61.300 0.013 0.000 1.374 124 I CB -0.148 37.859 38.000 0.012 0.000 1.057 124 I HN -0.060 nan 8.210 nan 0.000 0.413 125 V N 0.769 120.715 119.914 0.054 0.000 2.809 125 V HA -0.154 3.950 4.120 -0.026 0.000 0.256 125 V C 2.517 178.709 176.094 0.163 0.000 1.080 125 V CA 1.533 63.904 62.300 0.119 0.000 1.102 125 V CB -0.734 31.144 31.823 0.092 0.000 0.705 125 V HN 0.451 nan 8.190 nan 0.000 0.475 126 A N 0.213 123.083 122.820 0.083 0.000 1.930 126 A HA 0.081 4.385 4.320 -0.026 0.000 0.215 126 A C 2.372 179.992 177.584 0.061 0.000 1.176 126 A CA 1.500 53.582 52.037 0.074 0.000 0.632 126 A CB -0.528 18.493 19.000 0.034 0.000 0.819 126 A HN 0.517 nan 8.150 nan 0.000 0.445 127 A N 0.038 122.875 122.820 0.027 0.000 2.067 127 A HA -0.084 4.220 4.320 -0.026 0.000 0.219 127 A C 1.776 179.334 177.584 -0.043 0.000 1.158 127 A CA 1.398 53.432 52.037 -0.005 0.000 0.661 127 A CB -0.388 18.605 19.000 -0.013 0.000 0.801 127 A HN 0.640 nan 8.150 nan 0.000 0.452 128 E N -1.962 118.199 120.200 -0.065 0.000 2.299 128 E HA -0.068 4.266 4.350 -0.026 0.000 0.193 128 E C 0.079 176.400 176.600 -0.464 0.000 0.998 128 E CA 0.725 56.974 56.400 -0.252 0.000 0.851 128 E CB -0.052 29.471 29.700 -0.295 0.000 0.795 128 E HN 0.816 nan 8.360 nan 0.000 0.492 129 Y N -0.438 119.842 120.300 -0.034 0.000 2.696 129 Y HA 0.299 4.834 4.550 -0.025 0.000 0.260 129 Y C 1.336 177.211 175.900 -0.042 0.000 1.165 129 Y CA -0.047 58.027 58.100 -0.043 0.000 1.189 129 Y CB 1.114 39.532 38.460 -0.070 0.000 1.180 129 Y HN 0.055 nan 8.280 nan 0.000 0.538 130 G N 0.407 109.235 108.800 0.047 0.000 2.200 130 G HA2 -0.333 3.611 3.960 -0.026 0.000 0.268 130 G HA3 -0.333 3.611 3.960 -0.026 0.000 0.268 130 G C 0.234 175.155 174.900 0.034 0.000 0.986 130 G CA 0.575 45.693 45.100 0.030 0.000 0.677 130 G HN 0.181 nan 8.290 nan 0.000 0.532 131 V N 2.256 122.200 119.914 0.050 0.000 2.655 131 V HA 0.331 4.435 4.120 -0.026 0.000 0.300 131 V C 0.771 176.877 176.094 0.020 0.000 1.044 131 V CA -0.120 62.196 62.300 0.027 0.000 1.095 131 V CB 1.044 32.880 31.823 0.021 0.000 0.952 131 V HN 0.549 nan 8.190 nan 0.000 0.485 132 D N 5.729 126.137 120.400 0.013 0.000 2.350 132 D HA 0.149 4.773 4.640 -0.026 0.000 0.249 132 D C -1.930 174.371 176.300 0.001 0.000 1.119 132 D CA -2.253 51.751 54.000 0.006 0.000 0.886 132 D CB 1.339 42.140 40.800 0.002 0.000 1.195 132 D HN 0.176 nan 8.370 nan 0.000 0.437 133 P HA -0.172 nan 4.420 nan 0.000 0.217 133 P C 1.190 178.468 177.300 -0.036 0.000 1.148 133 P CA 1.359 64.448 63.100 -0.017 0.000 0.834 133 P CB 0.122 31.810 31.700 -0.020 0.000 0.783 134 R N -0.260 120.217 120.500 -0.039 0.000 2.193 134 R HA -0.051 4.274 4.340 -0.026 0.000 0.229 134 R C 1.080 177.324 176.300 -0.093 0.000 1.110 134 R CA 0.883 56.942 56.100 -0.067 0.000 0.988 134 R CB -0.340 29.931 30.300 -0.049 0.000 0.871 134 R HN 0.305 nan 8.270 nan 0.000 0.458 135 K N 0.983 121.368 120.400 -0.024 0.000 2.811 135 K HA 0.273 4.577 4.320 -0.026 0.000 0.217 135 K C -0.383 176.300 176.600 0.138 0.000 1.115 135 K CA -0.013 56.314 56.287 0.066 0.000 1.179 135 K CB 0.507 33.082 32.500 0.124 0.000 0.994 135 K HN 0.080 nan 8.250 nan 0.000 0.464 136 I N 1.808 122.377 120.570 -0.001 0.000 2.328 136 I HA 0.215 4.369 4.170 -0.026 0.000 0.287 136 I C -0.630 175.485 176.117 -0.004 0.000 1.012 136 I CA -0.869 60.461 61.300 0.050 0.000 1.195 136 I CB 0.369 38.363 38.000 -0.011 0.000 1.350 136 I HN 0.018 nan 8.210 nan 0.000 0.464 137 Y N 4.344 124.633 120.300 -0.018 0.000 2.419 137 Y HA 0.349 4.885 4.550 -0.023 0.000 0.328 137 Y C 0.436 176.297 175.900 -0.065 0.000 1.162 137 Y CA -0.984 57.117 58.100 0.001 0.000 1.174 137 Y CB 0.897 39.407 38.460 0.083 0.000 1.228 137 Y HN 0.537 nan 8.280 nan 0.000 0.473 138 D N -0.705 119.750 120.400 0.091 0.000 2.506 138 D HA 0.098 4.722 4.640 -0.026 0.000 0.254 138 D C -0.064 176.236 176.300 0.000 0.000 1.089 138 D CA -0.648 53.293 54.000 -0.099 0.000 1.050 138 D CB 0.309 41.083 40.800 -0.043 0.000 1.221 138 D HN 0.466 nan 8.370 nan 0.000 0.589 139 Y N -0.321 120.100 120.300 0.202 0.000 2.574 139 Y HA -0.014 4.519 4.550 -0.028 0.000 0.294 139 Y C 2.484 178.531 175.900 0.246 0.000 1.142 139 Y CA 0.635 58.906 58.100 0.286 0.000 1.314 139 Y CB -0.283 38.340 38.460 0.272 0.000 0.991 139 Y HN 0.218 nan 8.280 nan 0.000 0.555 140 S N 0.170 116.037 115.700 0.279 0.000 2.356 140 S HA -0.108 4.346 4.470 -0.026 0.000 0.219 140 S C 1.584 176.297 174.600 0.188 0.000 1.036 140 S CA 1.143 59.459 58.200 0.193 0.000 0.965 140 S CB -0.352 62.924 63.200 0.127 0.000 0.864 140 S HN 0.712 nan 8.310 nan 0.000 0.471 141 N N 1.279 120.096 118.700 0.194 0.000 2.398 141 N HA 0.076 4.801 4.740 -0.026 0.000 0.188 141 N C 1.100 176.807 175.510 0.329 0.000 1.122 141 N CA -0.042 53.121 53.050 0.189 0.000 0.866 141 N CB -0.672 37.874 38.487 0.098 0.000 0.970 141 N HN 0.273 nan 8.380 nan 0.000 0.462 142 F N 2.173 122.258 119.950 0.225 0.000 2.085 142 F HA -0.296 4.214 4.527 -0.028 0.000 0.299 142 F C 0.800 176.649 175.800 0.083 0.000 1.096 142 F CA 1.933 60.046 58.000 0.188 0.000 1.227 142 F CB -0.626 38.499 39.000 0.209 0.000 0.983 142 F HN 0.042 nan 8.300 nan 0.000 0.482 143 D N -0.067 120.274 120.400 -0.098 0.000 2.311 143 D HA -0.171 4.453 4.640 -0.026 0.000 0.212 143 D C 1.833 178.024 176.300 -0.181 0.000 0.972 143 D CA 0.864 54.720 54.000 -0.239 0.000 0.887 143 D CB -0.204 40.563 40.800 -0.054 0.000 0.915 143 D HN 0.230 nan 8.370 nan 0.000 0.497 144 K N 0.803 121.193 120.400 -0.017 0.000 2.439 144 K HA -0.012 4.292 4.320 -0.026 0.000 0.197 144 K C 2.001 178.657 176.600 0.092 0.000 1.041 144 K CA 0.239 56.584 56.287 0.096 0.000 0.970 144 K CB -0.300 32.327 32.500 0.212 0.000 0.773 144 K HN 0.499 nan 8.250 nan 0.000 0.479 145 I N -2.110 118.336 120.570 -0.207 0.000 2.657 145 I HA -0.179 3.976 4.170 -0.026 0.000 0.261 145 I C 1.979 177.963 176.117 -0.222 0.000 1.212 145 I CA 1.170 62.224 61.300 -0.410 0.000 1.453 145 I CB -0.603 36.939 38.000 -0.762 0.000 1.092 145 I HN -0.130 nan 8.210 nan 0.000 0.452 146 A N 2.177 124.885 122.820 -0.187 0.000 2.019 146 A HA -0.119 4.185 4.320 -0.026 0.000 0.219 146 A C 2.077 179.617 177.584 -0.074 0.000 1.164 146 A CA 1.276 53.234 52.037 -0.131 0.000 0.644 146 A CB -0.356 18.577 19.000 -0.111 0.000 0.805 146 A HN 0.432 nan 8.150 nan 0.000 0.449 147 K N 0.335 120.713 120.400 -0.036 0.000 2.487 147 K HA 0.046 4.351 4.320 -0.026 0.000 0.192 147 K C -0.480 176.114 176.600 -0.010 0.000 1.027 147 K CA 0.191 56.470 56.287 -0.014 0.000 1.054 147 K CB -0.222 32.281 32.500 0.006 0.000 0.824 147 K HN 0.394 nan 8.250 nan 0.000 0.510 148 D N 1.671 122.059 120.400 -0.020 0.000 2.453 148 D HA 0.147 4.771 4.640 -0.026 0.000 0.238 148 D C -1.801 174.465 176.300 -0.057 0.000 1.088 148 D CA -2.327 51.661 54.000 -0.020 0.000 0.854 148 D CB 1.822 42.630 40.800 0.014 0.000 1.076 148 D HN -0.152 nan 8.370 nan 0.000 0.533 149 P HA -0.035 nan 4.420 nan 0.000 0.233 149 P C 0.615 177.871 177.300 -0.074 0.000 1.167 149 P CA 0.392 63.456 63.100 -0.061 0.000 0.770 149 P CB 0.490 32.166 31.700 -0.040 0.000 0.837 150 K N -0.204 120.157 120.400 -0.064 0.000 2.486 150 K HA 0.140 4.444 4.320 -0.026 0.000 0.194 150 K C 0.840 177.370 176.600 -0.117 0.000 1.033 150 K CA 0.304 56.549 56.287 -0.071 0.000 1.004 150 K CB -0.011 32.467 32.500 -0.037 0.000 0.798 150 K HN 0.271 nan 8.250 nan 0.000 0.495 151 I N 2.077 122.564 120.570 -0.138 0.000 2.313 151 I HA 0.016 4.170 4.170 -0.026 0.000 0.286 151 I C 0.448 176.409 176.117 -0.260 0.000 1.091 151 I CA -0.266 60.920 61.300 -0.190 0.000 1.216 151 I CB 0.953 38.847 38.000 -0.177 0.000 1.434 151 I HN 0.025 nan 8.210 nan 0.000 0.487 152 D N 4.788 124.940 120.400 -0.414 0.000 2.149 152 D HA 0.055 4.679 4.640 -0.026 0.000 0.201 152 D C 0.802 176.855 176.300 -0.410 0.000 0.972 152 D CA 0.846 54.539 54.000 -0.510 0.000 0.835 152 D CB 0.639 40.787 40.800 -1.087 0.000 0.966 152 D HN 0.580 nan 8.370 nan 0.000 0.476 153 A N 0.054 122.575 122.820 -0.497 0.000 2.588 153 A HA 0.559 4.863 4.320 -0.026 0.000 0.290 153 A C -1.076 176.430 177.584 -0.131 0.000 1.136 153 A CA -0.663 51.216 52.037 -0.263 0.000 0.681 153 A CB 1.636 20.494 19.000 -0.237 0.000 1.282 153 A HN -0.031 nan 8.150 nan 0.000 0.421 154 V N -2.157 117.773 119.914 0.026 0.000 2.769 154 V HA 0.808 4.912 4.120 -0.026 0.000 0.312 154 V C -1.228 175.063 176.094 0.328 0.000 1.061 154 V CA -0.759 61.650 62.300 0.182 0.000 0.931 154 V CB 1.691 33.628 31.823 0.190 0.000 1.010 154 V HN 1.094 nan 8.190 nan 0.000 0.433 155 Y N 4.624 125.067 120.300 0.238 0.000 2.388 155 Y HA 0.623 5.163 4.550 -0.017 0.000 0.328 155 Y C -0.221 175.714 175.900 0.058 0.000 0.963 155 Y CA -2.240 55.972 58.100 0.188 0.000 1.240 155 Y CB 1.140 39.718 38.460 0.197 0.000 1.118 155 Y HN 0.720 nan 8.280 nan 0.000 0.484 156 I N 7.795 128.565 120.570 0.335 0.000 2.347 156 I HA 0.173 4.327 4.170 -0.026 0.000 0.294 156 I C 0.151 176.249 176.117 -0.032 0.000 1.090 156 I CA 0.370 61.699 61.300 0.049 0.000 1.314 156 I CB 0.398 38.371 38.000 -0.044 0.000 1.423 156 I HN 0.496 nan 8.210 nan 0.000 0.503 157 I N 7.663 128.169 120.570 -0.108 0.000 3.064 157 I HA 0.280 4.435 4.170 -0.026 0.000 0.340 157 I C -0.131 175.948 176.117 -0.063 0.000 1.405 157 I CA -0.027 61.221 61.300 -0.087 0.000 0.912 157 I CB -0.180 37.718 38.000 -0.170 0.000 1.993 157 I HN 0.420 nan 8.210 nan 0.000 0.547 158 L N 1.070 122.242 121.223 -0.085 0.000 2.335 158 L HA 0.633 4.957 4.340 -0.026 0.000 0.268 158 L C -2.285 174.400 176.870 -0.308 0.000 1.016 158 L CA -2.133 52.568 54.840 -0.231 0.000 0.805 158 L CB 0.581 42.408 42.059 -0.388 0.000 1.311 158 L HN -0.078 nan 8.230 nan 0.000 0.456 159 P HA 0.017 nan 4.420 nan 0.000 0.266 159 P C -0.078 176.640 177.300 -0.970 0.000 1.193 159 P CA 0.336 62.566 63.100 -1.451 0.000 0.770 159 P CB 0.331 31.138 31.700 -1.489 0.000 0.836 160 N N 0.567 118.729 118.700 -0.896 0.000 2.132 160 N HA -0.227 4.497 4.740 -0.026 0.000 0.191 160 N C 1.582 176.726 175.510 -0.611 0.000 1.015 160 N CA 1.624 54.181 53.050 -0.822 0.000 0.864 160 N CB -0.306 38.074 38.487 -0.180 0.000 1.006 160 N HN 0.501 nan 8.380 nan 0.000 0.430 161 S N 0.735 116.218 115.700 -0.362 0.000 2.447 161 S HA -0.005 4.450 4.470 -0.026 0.000 0.233 161 S C 1.586 176.096 174.600 -0.150 0.000 1.006 161 S CA 0.611 58.697 58.200 -0.191 0.000 0.957 161 S CB -0.243 62.885 63.200 -0.120 0.000 0.773 161 S HN 0.265 nan 8.310 nan 0.000 0.507 162 L N 0.370 121.466 121.223 -0.212 0.000 2.628 162 L HA 0.304 4.628 4.340 -0.026 0.000 0.229 162 L C 2.065 179.000 176.870 0.108 0.000 1.137 162 L CA 0.036 54.842 54.840 -0.056 0.000 0.909 162 L CB -0.476 41.463 42.059 -0.199 0.000 1.137 162 L HN 0.399 nan 8.230 nan 0.000 0.470 163 H N 0.211 119.260 119.070 -0.034 0.000 2.299 163 H HA -0.116 4.426 4.556 -0.023 0.000 0.302 163 H C 2.382 177.761 175.328 0.085 0.000 1.078 163 H CA 0.871 56.926 56.048 0.012 0.000 1.323 163 H CB 0.291 30.058 29.762 0.008 0.000 1.381 163 H HN 0.435 nan 8.280 nan 0.000 0.498 164 A N 1.837 124.785 122.820 0.214 0.000 1.859 164 A HA -0.327 3.977 4.320 -0.026 0.000 0.218 164 A C 2.276 179.951 177.584 0.151 0.000 1.209 164 A CA 2.381 54.514 52.037 0.160 0.000 0.639 164 A CB -0.880 18.183 19.000 0.105 0.000 0.835 164 A HN 0.739 nan 8.150 nan 0.000 0.450 165 E N -1.442 118.832 120.200 0.124 0.000 2.070 165 E HA -0.242 4.092 4.350 -0.026 0.000 0.197 165 E C 1.793 178.397 176.600 0.006 0.000 1.004 165 E CA 1.713 58.140 56.400 0.046 0.000 0.805 165 E CB -0.623 29.064 29.700 -0.021 0.000 0.744 165 E HN 0.559 nan 8.360 nan 0.000 0.451 166 F N 1.464 121.402 119.950 -0.020 0.000 2.259 166 F HA 0.084 4.594 4.527 -0.029 0.000 0.298 166 F C 2.643 178.453 175.800 0.016 0.000 1.088 166 F CA 0.926 58.882 58.000 -0.074 0.000 1.358 166 F CB -0.370 38.470 39.000 -0.268 0.000 1.040 166 F HN 0.154 nan 8.300 nan 0.000 0.505 167 A N 0.408 123.340 122.820 0.186 0.000 1.898 167 A HA -0.123 4.181 4.320 -0.026 0.000 0.216 167 A C 2.227 179.867 177.584 0.093 0.000 1.181 167 A CA 1.515 53.596 52.037 0.073 0.000 0.620 167 A CB -1.004 18.078 19.000 0.136 0.000 0.819 167 A HN 0.359 nan 8.150 nan 0.000 0.442 168 I N -0.940 119.760 120.570 0.217 0.000 2.226 168 I HA -0.250 3.904 4.170 -0.026 0.000 0.245 168 I C 2.719 178.954 176.117 0.197 0.000 1.100 168 I CA 1.313 62.778 61.300 0.275 0.000 1.374 168 I CB -0.331 37.771 38.000 0.171 0.000 1.057 168 I HN 0.264 nan 8.210 nan 0.000 0.413 169 R N 0.717 121.300 120.500 0.138 0.000 2.115 169 R HA -0.073 4.251 4.340 -0.026 0.000 0.230 169 R C 2.439 178.829 176.300 0.150 0.000 1.111 169 R CA 1.272 57.455 56.100 0.139 0.000 0.976 169 R CB -0.366 30.026 30.300 0.152 0.000 0.870 169 R HN 0.361 nan 8.270 nan 0.000 0.445 170 A N 0.478 123.407 122.820 0.183 0.000 1.930 170 A HA -0.121 4.183 4.320 -0.026 0.000 0.217 170 A C 1.730 179.242 177.584 -0.122 0.000 1.175 170 A CA 1.069 53.113 52.037 0.012 0.000 0.627 170 A CB -0.433 18.566 19.000 -0.002 0.000 0.815 170 A HN 0.166 nan 8.150 nan 0.000 0.443 171 F N 0.407 120.383 119.950 0.044 0.000 2.146 171 F HA -0.050 4.452 4.527 -0.042 0.000 0.298 171 F C 2.217 177.997 175.800 -0.033 0.000 1.096 171 F CA 1.528 59.525 58.000 -0.005 0.000 1.275 171 F CB -0.314 38.694 39.000 0.014 0.000 1.008 171 F HN 0.131 nan 8.300 nan 0.000 0.480 172 K N -0.094 120.402 120.400 0.159 0.000 2.209 172 K HA -0.065 4.239 4.320 -0.026 0.000 0.204 172 K C 1.866 178.466 176.600 -0.000 0.000 1.048 172 K CA 1.091 57.417 56.287 0.065 0.000 0.940 172 K CB -0.384 32.144 32.500 0.046 0.000 0.729 172 K HN 0.196 nan 8.250 nan 0.000 0.451 173 A N 0.823 123.615 122.820 -0.047 0.000 2.259 173 A HA 0.202 4.506 4.320 -0.026 0.000 0.208 173 A C 1.056 178.577 177.584 -0.104 0.000 1.201 173 A CA 0.534 52.500 52.037 -0.119 0.000 0.824 173 A CB -0.484 18.368 19.000 -0.247 0.000 0.838 173 A HN 0.367 nan 8.150 nan 0.000 0.485 174 G N -0.167 108.603 108.800 -0.050 0.000 2.314 174 G HA2 -0.251 3.693 3.960 -0.026 0.000 0.292 174 G HA3 -0.251 3.693 3.960 -0.026 0.000 0.292 174 G C -0.100 174.725 174.900 -0.124 0.000 1.059 174 G CA 0.801 45.866 45.100 -0.060 0.000 0.982 174 G HN 0.628 nan 8.290 nan 0.000 0.505 175 K N -0.434 119.888 120.400 -0.130 0.000 2.435 175 K HA 0.493 4.797 4.320 -0.026 0.000 0.251 175 K C 0.026 176.501 176.600 -0.208 0.000 0.954 175 K CA -1.135 55.028 56.287 -0.208 0.000 0.820 175 K CB 1.441 33.823 32.500 -0.197 0.000 1.292 175 K HN 0.296 nan 8.250 nan 0.000 0.436 176 H N 0.473 119.523 119.070 -0.034 0.000 2.690 176 H HA 0.190 4.735 4.556 -0.018 0.000 0.365 176 H C -0.483 174.788 175.328 -0.094 0.000 1.142 176 H CA 0.053 56.126 56.048 0.042 0.000 1.417 176 H CB 1.049 30.882 29.762 0.118 0.000 1.446 176 H HN 0.080 nan 8.280 nan 0.000 0.599 177 V N 4.308 124.251 119.914 0.048 0.000 2.444 177 V HA 0.113 4.217 4.120 -0.026 0.000 0.294 177 V C -0.006 176.129 176.094 0.067 0.000 1.022 177 V CA -0.737 61.520 62.300 -0.071 0.000 0.850 177 V CB 1.705 33.282 31.823 -0.411 0.000 0.992 177 V HN 0.592 nan 8.190 nan 0.000 0.426 178 M N 6.238 125.874 119.600 0.061 0.000 2.047 178 M HA 0.541 5.005 4.480 -0.026 0.000 0.342 178 M C -0.875 175.419 176.300 -0.010 0.000 1.058 178 M CA 0.150 55.416 55.300 -0.056 0.000 0.991 178 M CB 0.735 33.176 32.600 -0.266 0.000 1.474 178 M HN 0.748 nan 8.290 nan 0.000 0.419 179 C N 5.448 124.751 119.300 0.004 0.000 2.345 179 C HA 0.588 5.032 4.460 -0.026 0.000 0.323 179 C C 0.150 175.111 174.990 -0.047 0.000 1.276 179 C CA -0.582 58.424 59.018 -0.020 0.000 1.543 179 C CB 0.775 28.485 27.740 -0.051 0.000 2.211 179 C HN 0.867 nan 8.230 nan 0.000 0.493 180 E N 2.782 122.942 120.200 -0.067 0.000 2.409 180 E HA 0.208 4.543 4.350 -0.026 0.000 0.257 180 E C -0.205 176.324 176.600 -0.120 0.000 1.150 180 E CA 0.184 56.569 56.400 -0.025 0.000 0.942 180 E CB 0.797 30.535 29.700 0.063 0.000 0.979 180 E HN 0.744 nan 8.360 nan 0.000 0.447 181 K N 0.997 121.330 120.400 -0.110 0.000 2.087 181 K HA 0.452 4.756 4.320 -0.026 0.000 0.255 181 K C -2.457 174.191 176.600 0.080 0.000 0.988 181 K CA -1.935 54.275 56.287 -0.129 0.000 0.915 181 K CB -0.390 31.818 32.500 -0.487 0.000 1.043 181 K HN 0.098 nan 8.250 nan 0.000 0.457 182 P HA -0.000 nan 4.420 nan 0.000 0.274 182 P C 0.503 177.900 177.300 0.162 0.000 1.231 182 P CA -0.490 62.638 63.100 0.048 0.000 0.790 182 P CB 0.921 32.647 31.700 0.044 0.000 0.951 183 M N 2.007 121.674 119.600 0.110 0.000 2.352 183 M HA -0.211 4.253 4.480 -0.026 0.000 0.260 183 M C 0.602 177.068 176.300 0.276 0.000 1.068 183 M CA 2.718 58.118 55.300 0.166 0.000 1.082 183 M CB -0.413 32.260 32.600 0.123 0.000 1.262 183 M HN 0.584 nan 8.290 nan 0.000 0.444 184 A N -2.022 120.888 122.820 0.150 0.000 2.535 184 A HA 0.498 4.803 4.320 -0.026 0.000 0.296 184 A C 0.321 177.925 177.584 0.033 0.000 1.248 184 A CA -0.001 52.090 52.037 0.090 0.000 0.686 184 A CB 0.365 19.419 19.000 0.089 0.000 1.315 184 A HN 0.445 nan 8.150 nan 0.000 0.460 185 T N -1.508 113.053 114.554 0.012 0.000 3.186 185 T HA 0.492 4.827 4.350 -0.026 0.000 0.257 185 T C 0.192 174.911 174.700 0.031 0.000 1.029 185 T CA 0.625 62.739 62.100 0.024 0.000 0.916 185 T CB -1.051 67.824 68.868 0.013 0.000 1.041 185 T HN 1.907 nan 8.240 nan 0.000 0.562 186 S N -0.948 114.767 115.700 0.025 0.000 2.543 186 S HA 0.452 4.906 4.470 -0.026 0.000 0.274 186 S C 0.508 175.110 174.600 0.002 0.000 1.149 186 S CA -0.606 57.603 58.200 0.015 0.000 0.866 186 S CB 1.335 64.543 63.200 0.013 0.000 1.111 186 S HN -0.107 nan 8.310 nan 0.000 0.457 187 V N 2.024 121.926 119.914 -0.020 0.000 2.343 187 V HA -0.102 4.002 4.120 -0.026 0.000 0.247 187 V C 3.050 179.124 176.094 -0.033 0.000 1.051 187 V CA 2.528 64.800 62.300 -0.047 0.000 1.036 187 V CB -1.597 30.168 31.823 -0.098 0.000 0.654 187 V HN 1.067 nan 8.190 nan 0.000 0.451 188 A N 0.180 122.985 122.820 -0.025 0.000 1.892 188 A HA -0.304 4.000 4.320 -0.026 0.000 0.218 188 A C 1.994 179.580 177.584 0.003 0.000 1.188 188 A CA 2.297 54.325 52.037 -0.016 0.000 0.631 188 A CB -0.749 18.244 19.000 -0.011 0.000 0.822 188 A HN 0.533 nan 8.150 nan 0.000 0.447 189 D N -0.615 119.794 120.400 0.015 0.000 2.144 189 D HA -0.118 4.506 4.640 -0.026 0.000 0.199 189 D C 1.997 178.328 176.300 0.051 0.000 0.984 189 D CA 1.321 55.343 54.000 0.036 0.000 0.834 189 D CB -0.637 40.189 40.800 0.043 0.000 0.955 189 D HN 0.476 nan 8.370 nan 0.000 0.465 190 C N 0.233 119.558 119.300 0.041 0.000 2.429 190 C HA -0.101 4.344 4.460 -0.026 0.000 0.277 190 C C 2.656 177.671 174.990 0.042 0.000 1.262 190 C CA 0.388 59.438 59.018 0.053 0.000 1.733 190 C CB -0.717 27.043 27.740 0.034 0.000 2.010 190 C HN 0.308 nan 8.230 nan 0.000 0.483 191 Q N 1.071 120.880 119.800 0.014 0.000 2.079 191 Q HA -0.075 4.249 4.340 -0.026 0.000 0.200 191 Q C 2.290 178.296 176.000 0.009 0.000 0.974 191 Q CA 1.612 57.417 55.803 0.003 0.000 0.840 191 Q CB -0.337 28.390 28.738 -0.018 0.000 0.898 191 Q HN 0.568 nan 8.270 nan 0.000 0.430 192 R N -0.814 119.698 120.500 0.020 0.000 2.115 192 R HA -0.030 4.294 4.340 -0.026 0.000 0.230 192 R C 2.326 178.655 176.300 0.049 0.000 1.111 192 R CA 1.522 57.637 56.100 0.026 0.000 0.976 192 R CB -0.240 30.079 30.300 0.033 0.000 0.870 192 R HN 0.363 nan 8.270 nan 0.000 0.445 193 M N 0.072 119.721 119.600 0.082 0.000 2.156 193 M HA -0.103 4.362 4.480 -0.026 0.000 0.264 193 M C 2.166 178.512 176.300 0.076 0.000 1.067 193 M CA 1.582 56.973 55.300 0.151 0.000 1.131 193 M CB -0.120 32.592 32.600 0.186 0.000 1.368 193 M HN 0.102 nan 8.290 nan 0.000 0.416 194 I N 0.148 120.735 120.570 0.029 0.000 2.252 194 I HA -0.284 3.871 4.170 -0.026 0.000 0.245 194 I C 1.863 177.913 176.117 -0.111 0.000 1.102 194 I CA 1.045 62.327 61.300 -0.030 0.000 1.385 194 I CB -0.621 37.383 38.000 0.007 0.000 1.064 194 I HN 0.277 nan 8.210 nan 0.000 0.414 195 D N 1.464 121.819 120.400 -0.076 0.000 2.104 195 D HA -0.182 4.442 4.640 -0.026 0.000 0.194 195 D C 2.258 178.466 176.300 -0.154 0.000 0.994 195 D CA 1.704 55.651 54.000 -0.089 0.000 0.830 195 D CB -0.230 40.542 40.800 -0.048 0.000 0.959 195 D HN 0.349 nan 8.370 nan 0.000 0.452 196 A N 1.245 123.971 122.820 -0.157 0.000 1.978 196 A HA -0.077 4.227 4.320 -0.026 0.000 0.220 196 A C 2.340 179.542 177.584 -0.637 0.000 1.170 196 A CA 2.212 54.125 52.037 -0.208 0.000 0.636 196 A CB -0.592 18.415 19.000 0.010 0.000 0.810 196 A HN 0.258 nan 8.150 nan 0.000 0.448 197 A N -0.114 122.106 122.820 -1.000 0.000 1.873 197 A HA -0.147 4.157 4.320 -0.026 0.000 0.215 197 A C 2.125 179.361 177.584 -0.581 0.000 1.186 197 A CA 1.754 52.922 52.037 -1.449 0.000 0.616 197 A CB -0.422 18.070 19.000 -0.847 0.000 0.823 197 A HN 0.537 nan 8.150 nan 0.000 0.442 198 K N -0.271 119.933 120.400 -0.326 0.000 2.026 198 K HA -0.063 4.241 4.320 -0.026 0.000 0.208 198 K C 2.349 178.863 176.600 -0.144 0.000 1.048 198 K CA 1.133 57.318 56.287 -0.170 0.000 0.929 198 K CB -0.384 32.050 32.500 -0.110 0.000 0.713 198 K HN 0.422 nan 8.250 nan 0.000 0.439 199 A N 1.571 124.300 122.820 -0.152 0.000 1.917 199 A HA -0.173 4.131 4.320 -0.026 0.000 0.219 199 A C 2.298 179.832 177.584 -0.083 0.000 1.182 199 A CA 2.107 54.086 52.037 -0.097 0.000 0.633 199 A CB -0.666 18.285 19.000 -0.081 0.000 0.819 199 A HN 0.370 nan 8.150 nan 0.000 0.448 200 A N -1.659 121.090 122.820 -0.119 0.000 2.208 200 A HA 0.142 4.446 4.320 -0.026 0.000 0.209 200 A C 1.068 178.624 177.584 -0.045 0.000 1.161 200 A CA 0.808 52.818 52.037 -0.046 0.000 0.782 200 A CB -0.464 18.568 19.000 0.054 0.000 0.816 200 A HN 0.654 nan 8.150 nan 0.000 0.477 201 N N -0.696 117.958 118.700 -0.077 0.000 2.740 201 N HA -0.130 4.595 4.740 -0.026 0.000 0.248 201 N C -0.830 174.686 175.510 0.010 0.000 1.062 201 N CA 0.932 53.962 53.050 -0.034 0.000 0.704 201 N CB -0.551 37.926 38.487 -0.016 0.000 0.968 201 N HN 0.395 nan 8.380 nan 0.000 0.547 202 K N 0.673 121.086 120.400 0.023 0.000 2.306 202 K HA 0.447 4.751 4.320 -0.026 0.000 0.236 202 K C 0.233 177.025 176.600 0.321 0.000 1.013 202 K CA -0.506 55.872 56.287 0.151 0.000 0.857 202 K CB 0.981 33.588 32.500 0.178 0.000 1.214 202 K HN 0.091 nan 8.250 nan 0.000 0.449 203 K N 0.850 121.616 120.400 0.609 0.000 2.143 203 K HA 0.380 4.684 4.320 -0.026 0.000 0.272 203 K C -0.562 176.314 176.600 0.459 0.000 1.001 203 K CA -0.836 55.693 56.287 0.402 0.000 0.915 203 K CB 0.805 33.450 32.500 0.241 0.000 1.047 203 K HN 0.154 nan 8.250 nan 0.000 0.458 204 L N 3.976 125.407 121.223 0.348 0.000 2.319 204 L HA 0.455 4.780 4.340 -0.026 0.000 0.281 204 L C -1.169 175.849 176.870 0.246 0.000 1.005 204 L CA -0.209 54.858 54.840 0.379 0.000 0.828 204 L CB 1.281 43.570 42.059 0.383 0.000 1.227 204 L HN 0.692 nan 8.230 nan 0.000 0.415 205 M N 5.221 124.943 119.600 0.203 0.000 2.321 205 M HA 0.553 5.017 4.480 -0.026 0.000 0.315 205 M C -1.382 174.999 176.300 0.135 0.000 1.052 205 M CA -0.685 54.721 55.300 0.177 0.000 0.936 205 M CB 1.537 34.226 32.600 0.148 0.000 1.639 205 M HN 0.395 nan 8.290 nan 0.000 0.433 206 I N 3.204 123.885 120.570 0.184 0.000 2.385 206 I HA 0.269 4.423 4.170 -0.026 0.000 0.294 206 I C 1.231 177.372 176.117 0.040 0.000 0.988 206 I CA -0.413 60.943 61.300 0.094 0.000 1.265 206 I CB 0.993 39.083 38.000 0.149 0.000 1.388 206 I HN 0.919 nan 8.210 nan 0.000 0.480 207 G N 6.157 114.918 108.800 -0.064 0.000 2.990 207 G HA2 -0.085 3.859 3.960 -0.026 0.000 0.256 207 G HA3 -0.085 3.859 3.960 -0.026 0.000 0.256 207 G C -0.164 174.699 174.900 -0.062 0.000 0.798 207 G CA -0.040 45.069 45.100 0.015 0.000 2.012 207 G HN 0.482 nan 8.290 nan 0.000 0.598 208 Y N 0.822 121.143 120.300 0.034 0.000 2.636 208 Y HA 0.135 4.667 4.550 -0.030 0.000 0.334 208 Y C 2.137 178.040 175.900 0.005 0.000 1.286 208 Y CA -0.901 57.101 58.100 -0.163 0.000 1.688 208 Y CB 0.255 38.265 38.460 -0.751 0.000 1.662 208 Y HN 0.547 nan 8.280 nan 0.000 0.465 209 R N -1.268 119.381 120.500 0.248 0.000 2.139 209 R HA -0.189 4.135 4.340 -0.026 0.000 0.243 209 R C 1.371 177.778 176.300 0.178 0.000 1.145 209 R CA 1.952 58.194 56.100 0.236 0.000 0.976 209 R CB -1.234 29.127 30.300 0.101 0.000 0.866 209 R HN 0.504 nan 8.270 nan 0.000 0.449 210 C N 0.822 120.231 119.300 0.181 0.000 2.437 210 C HA 0.001 4.445 4.460 -0.026 0.000 0.283 210 C C 1.842 176.817 174.990 -0.026 0.000 1.424 210 C CA 0.405 59.511 59.018 0.147 0.000 1.782 210 C CB -1.462 26.502 27.740 0.372 0.000 1.833 210 C HN 0.565 nan 8.230 nan 0.000 0.532 211 H N -2.208 116.667 119.070 -0.324 0.000 2.556 211 H HA -0.022 4.517 4.556 -0.029 0.000 0.268 211 H C 0.338 174.997 175.328 -1.115 0.000 0.996 211 H CA 0.694 56.251 56.048 -0.819 0.000 1.157 211 H CB 0.143 29.321 29.762 -0.974 0.000 1.355 211 H HN 0.611 nan 8.280 nan 0.000 0.597 212 Y N -0.674 119.612 120.300 -0.024 0.000 2.768 212 Y HA 0.136 4.670 4.550 -0.027 0.000 0.249 212 Y C -0.384 175.473 175.900 -0.070 0.000 1.146 212 Y CA -0.869 57.191 58.100 -0.066 0.000 1.171 212 Y CB 0.385 38.798 38.460 -0.079 0.000 1.249 212 Y HN 0.023 nan 8.280 nan 0.000 0.567 213 D N 1.188 121.589 120.400 0.003 0.000 2.274 213 D HA 0.259 4.883 4.640 -0.026 0.000 0.239 213 D C -1.908 174.387 176.300 -0.009 0.000 1.104 213 D CA -2.126 51.867 54.000 -0.012 0.000 0.840 213 D CB 1.777 42.568 40.800 -0.015 0.000 1.100 213 D HN -0.126 nan 8.370 nan 0.000 0.477 214 P HA -0.247 nan 4.420 nan 0.000 0.217 214 P C 1.410 178.717 177.300 0.011 0.000 1.162 214 P CA 1.501 64.609 63.100 0.012 0.000 0.901 214 P CB 0.079 31.794 31.700 0.025 0.000 0.793 215 M N -1.763 117.848 119.600 0.018 0.000 2.175 215 M HA -0.106 4.358 4.480 -0.026 0.000 0.264 215 M C 1.665 177.987 176.300 0.035 0.000 1.063 215 M CA 1.663 56.978 55.300 0.025 0.000 1.119 215 M CB -2.095 30.520 32.600 0.026 0.000 1.377 215 M HN -0.043 nan 8.290 nan 0.000 0.415 216 N N -0.088 118.633 118.700 0.036 0.000 2.188 216 N HA -0.076 4.648 4.740 -0.026 0.000 0.184 216 N C 1.750 177.258 175.510 -0.003 0.000 1.018 216 N CA 0.839 53.927 53.050 0.064 0.000 0.858 216 N CB -0.017 38.507 38.487 0.061 0.000 0.989 216 N HN 0.162 nan 8.380 nan 0.000 0.426 217 R N 0.543 121.014 120.500 -0.047 0.000 2.092 217 R HA 0.061 4.386 4.340 -0.026 0.000 0.231 217 R C 1.966 178.254 176.300 -0.020 0.000 1.119 217 R CA 1.035 57.096 56.100 -0.065 0.000 0.970 217 R CB -0.817 29.448 30.300 -0.059 0.000 0.864 217 R HN 0.258 nan 8.270 nan 0.000 0.440 218 A N 1.067 123.888 122.820 0.002 0.000 1.930 218 A HA -0.033 4.271 4.320 -0.026 0.000 0.217 218 A C 2.374 179.970 177.584 0.020 0.000 1.175 218 A CA 1.631 53.675 52.037 0.011 0.000 0.627 218 A CB -0.457 18.553 19.000 0.017 0.000 0.815 218 A HN 0.330 nan 8.150 nan 0.000 0.443 219 A N -0.477 122.367 122.820 0.039 0.000 1.877 219 A HA -0.021 4.283 4.320 -0.026 0.000 0.216 219 A C 2.220 179.835 177.584 0.051 0.000 1.186 219 A CA 1.811 53.884 52.037 0.059 0.000 0.620 219 A CB -0.996 18.072 19.000 0.113 0.000 0.822 219 A HN 0.388 nan 8.150 nan 0.000 0.443 220 V N 0.320 120.265 119.914 0.052 0.000 2.343 220 V HA -0.283 3.822 4.120 -0.026 0.000 0.247 220 V C 2.552 178.650 176.094 0.008 0.000 1.051 220 V CA 2.454 64.776 62.300 0.037 0.000 1.036 220 V CB -0.676 31.156 31.823 0.014 0.000 0.654 220 V HN 0.715 nan 8.190 nan 0.000 0.451 221 K N 0.542 120.943 120.400 0.001 0.000 2.002 221 K HA -0.218 4.087 4.320 -0.026 0.000 0.209 221 K C 2.188 178.786 176.600 -0.003 0.000 1.048 221 K CA 2.111 58.396 56.287 -0.003 0.000 0.930 221 K CB -0.321 32.177 32.500 -0.003 0.000 0.714 221 K HN 0.510 nan 8.250 nan 0.000 0.438 222 L N -0.368 120.855 121.223 0.001 0.000 2.131 222 L HA -0.078 4.247 4.340 -0.026 0.000 0.210 222 L C 1.999 178.863 176.870 -0.010 0.000 1.092 222 L CA 1.546 56.384 54.840 -0.003 0.000 0.759 222 L CB -0.520 41.540 42.059 0.001 0.000 0.903 222 L HN 0.147 nan 8.230 nan 0.000 0.435 223 I N -0.466 120.098 120.570 -0.010 0.000 2.202 223 I HA -0.178 3.976 4.170 -0.026 0.000 0.242 223 I C 2.683 178.782 176.117 -0.030 0.000 1.091 223 I CA 0.932 62.216 61.300 -0.025 0.000 1.368 223 I CB -0.391 37.590 38.000 -0.033 0.000 1.058 223 I HN 0.284 nan 8.210 nan 0.000 0.410 224 R N 1.012 121.498 120.500 -0.023 0.000 2.152 224 R HA -0.137 4.187 4.340 -0.026 0.000 0.232 224 R C 1.642 177.932 176.300 -0.017 0.000 1.117 224 R CA 1.012 57.099 56.100 -0.021 0.000 0.981 224 R CB -0.639 29.654 30.300 -0.011 0.000 0.870 224 R HN 0.521 nan 8.270 nan 0.000 0.451 225 E N 0.502 120.693 120.200 -0.015 0.000 2.511 225 E HA -0.064 4.270 4.350 -0.026 0.000 0.196 225 E C -0.084 176.505 176.600 -0.017 0.000 1.066 225 E CA -0.173 56.219 56.400 -0.014 0.000 0.871 225 E CB -0.158 29.535 29.700 -0.011 0.000 0.863 225 E HN 0.175 nan 8.360 nan 0.000 0.520 226 N N 0.725 119.412 118.700 -0.022 0.000 2.776 226 N HA -0.244 4.480 4.740 -0.026 0.000 0.249 226 N C 0.364 175.859 175.510 -0.024 0.000 1.111 226 N CA 0.653 53.688 53.050 -0.025 0.000 0.711 226 N CB -1.068 37.405 38.487 -0.023 0.000 1.065 226 N HN 0.255 nan 8.380 nan 0.000 0.556 227 Q N -0.505 119.282 119.800 -0.023 0.000 2.369 227 Q HA 0.054 4.378 4.340 -0.026 0.000 0.206 227 Q C 1.427 177.413 176.000 -0.024 0.000 0.963 227 Q CA 1.096 56.885 55.803 -0.023 0.000 0.894 227 Q CB 0.151 28.878 28.738 -0.019 0.000 0.965 227 Q HN 0.628 nan 8.270 nan 0.000 0.475 228 L N -1.371 119.836 121.223 -0.027 0.000 2.554 228 L HA 0.249 4.573 4.340 -0.026 0.000 0.225 228 L C 1.106 177.958 176.870 -0.031 0.000 1.104 228 L CA 0.225 55.048 54.840 -0.029 0.000 0.866 228 L CB -0.062 41.976 42.059 -0.034 0.000 1.047 228 L HN 0.258 nan 8.230 nan 0.000 0.468 229 G N 1.286 110.067 108.800 -0.032 0.000 2.542 229 G HA2 -0.315 3.629 3.960 -0.026 0.000 0.235 229 G HA3 -0.315 3.629 3.960 -0.026 0.000 0.235 229 G C -0.209 174.669 174.900 -0.037 0.000 1.286 229 G CA -0.249 44.833 45.100 -0.030 0.000 0.904 229 G HN 0.190 nan 8.290 nan 0.000 0.577 230 K N 0.672 121.051 120.400 -0.035 0.000 2.402 230 K HA 0.398 4.702 4.320 -0.026 0.000 0.285 230 K C 0.824 177.394 176.600 -0.051 0.000 1.054 230 K CA -0.361 55.902 56.287 -0.040 0.000 1.001 230 K CB -0.205 32.276 32.500 -0.031 0.000 0.946 230 K HN 0.445 nan 8.250 nan 0.000 0.473 231 L N 3.783 124.964 121.223 -0.071 0.000 2.453 231 L HA 0.132 4.456 4.340 -0.026 0.000 0.272 231 L C 1.305 178.124 176.870 -0.085 0.000 1.182 231 L CA 0.177 54.961 54.840 -0.093 0.000 0.858 231 L CB 0.849 42.824 42.059 -0.141 0.000 1.120 231 L HN 1.009 nan 8.230 nan 0.000 0.474 232 G N 2.824 111.578 108.800 -0.076 0.000 2.626 232 G HA2 0.267 4.211 3.960 -0.026 0.000 0.193 232 G HA3 0.267 4.211 3.960 -0.026 0.000 0.193 232 G C -0.264 174.609 174.900 -0.044 0.000 1.195 232 G CA 0.020 45.089 45.100 -0.052 0.000 0.864 232 G HN 0.432 nan 8.290 nan 0.000 0.790 233 M N 1.689 121.254 119.600 -0.057 0.000 2.255 233 M HA 0.609 5.074 4.480 -0.026 0.000 0.275 233 M C -1.972 174.277 176.300 -0.084 0.000 1.050 233 M CA -0.508 54.770 55.300 -0.036 0.000 0.978 233 M CB 2.174 34.781 32.600 0.012 0.000 1.761 233 M HN -0.169 nan 8.290 nan 0.000 0.479 234 V N 3.707 123.546 119.914 -0.124 0.000 2.513 234 V HA 0.805 4.909 4.120 -0.026 0.000 0.299 234 V C -0.368 175.555 176.094 -0.285 0.000 1.035 234 V CA -0.442 61.742 62.300 -0.194 0.000 0.889 234 V CB 2.173 33.847 31.823 -0.248 0.000 0.988 234 V HN 0.871 nan 8.190 nan 0.000 0.440 235 T N 2.982 117.349 114.554 -0.311 0.000 2.841 235 T HA 0.667 5.002 4.350 -0.026 0.000 0.285 235 T C -0.179 174.367 174.700 -0.258 0.000 0.991 235 T CA -0.562 61.248 62.100 -0.482 0.000 0.966 235 T CB 1.621 70.223 68.868 -0.444 0.000 0.962 235 T HN 0.918 nan 8.240 nan 0.000 0.438 236 T N 0.052 114.442 114.554 -0.274 0.000 2.906 236 T HA 0.769 5.103 4.350 -0.026 0.000 0.295 236 T C -1.784 172.885 174.700 -0.051 0.000 1.061 236 T CA -0.841 61.240 62.100 -0.033 0.000 1.000 236 T CB 2.204 71.025 68.868 -0.079 0.000 1.103 236 T HN 0.390 nan 8.240 nan 0.000 0.486 237 D N 1.892 122.356 120.400 0.106 0.000 2.966 237 D HA 0.353 4.978 4.640 -0.026 0.000 0.222 237 D C -1.197 175.160 176.300 0.095 0.000 1.292 237 D CA -0.554 53.471 54.000 0.041 0.000 0.907 237 D CB 1.987 42.785 40.800 -0.004 0.000 1.621 237 D HN 0.577 nan 8.370 nan 0.000 0.557 238 N N 0.965 119.728 118.700 0.106 0.000 2.480 238 N HA 0.426 5.151 4.740 -0.026 0.000 0.289 238 N C -1.246 174.300 175.510 0.060 0.000 1.073 238 N CA -0.417 52.689 53.050 0.093 0.000 0.885 238 N CB 2.252 40.860 38.487 0.202 0.000 1.421 238 N HN 0.181 nan 8.380 nan 0.000 0.503 239 S N 0.766 116.481 115.700 0.026 0.000 2.607 239 S HA 0.563 5.017 4.470 -0.026 0.000 0.273 239 S C -1.586 173.042 174.600 0.046 0.000 1.148 239 S CA -0.794 57.429 58.200 0.037 0.000 0.833 239 S CB 3.010 66.229 63.200 0.031 0.000 1.130 239 S HN 0.514 nan 8.310 nan 0.000 0.470 240 D N 0.902 121.361 120.400 0.099 0.000 2.625 240 D HA 0.089 4.713 4.640 -0.026 0.000 0.203 240 D C -1.267 175.125 176.300 0.154 0.000 1.230 240 D CA -0.262 53.796 54.000 0.097 0.000 0.784 240 D CB 1.787 42.631 40.800 0.074 0.000 1.936 240 D HN 0.337 nan 8.370 nan 0.000 0.522 241 V N 3.848 123.822 119.914 0.100 0.000 2.475 241 V HA -0.051 4.054 4.120 -0.026 0.000 0.292 241 V C 1.079 177.206 176.094 0.055 0.000 1.003 241 V CA 0.537 62.895 62.300 0.097 0.000 1.120 241 V CB 0.288 32.145 31.823 0.057 0.000 0.937 241 V HN 0.532 nan 8.190 nan 0.000 0.476 242 M N 5.558 125.189 119.600 0.053 0.000 2.217 242 M HA 0.199 4.663 4.480 -0.026 0.000 0.352 242 M C -0.180 176.043 176.300 -0.128 0.000 1.376 242 M CA 0.414 55.638 55.300 -0.126 0.000 1.107 242 M CB 0.333 32.786 32.600 -0.246 0.000 1.723 242 M HN 0.644 nan 8.290 nan 0.000 0.461 243 D N 4.247 124.561 120.400 -0.145 0.000 2.472 243 D HA 0.117 4.741 4.640 -0.026 0.000 0.234 243 D C 0.762 176.972 176.300 -0.150 0.000 1.088 243 D CA -0.209 53.720 54.000 -0.117 0.000 0.882 243 D CB 0.915 41.671 40.800 -0.074 0.000 1.037 243 D HN 0.762 nan 8.370 nan 0.000 0.520 244 Q N 2.894 122.592 119.800 -0.169 0.000 2.368 244 Q HA -0.174 4.150 4.340 -0.026 0.000 0.210 244 Q C 0.220 176.150 176.000 -0.116 0.000 0.982 244 Q CA 1.186 56.887 55.803 -0.170 0.000 0.884 244 Q CB -0.433 28.198 28.738 -0.179 0.000 0.933 244 Q HN 0.564 nan 8.270 nan 0.000 0.460 245 N N 1.141 119.787 118.700 -0.089 0.000 2.457 245 N HA -0.063 4.661 4.740 -0.026 0.000 0.180 245 N C -0.100 175.381 175.510 -0.048 0.000 1.050 245 N CA 0.189 53.203 53.050 -0.059 0.000 0.906 245 N CB 0.073 38.533 38.487 -0.045 0.000 0.968 245 N HN 0.208 nan 8.380 nan 0.000 0.445 246 D N 1.494 121.857 120.400 -0.061 0.000 2.358 246 D HA 0.064 4.688 4.640 -0.026 0.000 0.258 246 D C -1.670 174.606 176.300 -0.040 0.000 1.223 246 D CA -2.203 51.772 54.000 -0.043 0.000 0.886 246 D CB 1.309 42.077 40.800 -0.053 0.000 1.120 246 D HN -0.041 nan 8.370 nan 0.000 0.482 247 P HA -0.197 nan 4.420 nan 0.000 0.217 247 P C 0.860 178.194 177.300 0.058 0.000 1.151 247 P CA 1.917 65.035 63.100 0.031 0.000 0.849 247 P CB 0.184 31.913 31.700 0.048 0.000 0.787 248 A N -0.821 122.025 122.820 0.044 0.000 1.969 248 A HA -0.188 4.116 4.320 -0.026 0.000 0.218 248 A C 2.114 179.568 177.584 -0.217 0.000 1.169 248 A CA 1.298 53.374 52.037 0.065 0.000 0.635 248 A CB -0.867 18.184 19.000 0.085 0.000 0.810 248 A HN 0.124 nan 8.150 nan 0.000 0.445 249 Q N -0.373 119.280 119.800 -0.245 0.000 2.331 249 Q HA -0.056 4.268 4.340 -0.026 0.000 0.203 249 Q C 1.889 177.639 176.000 -0.417 0.000 0.944 249 Q CA 0.902 56.462 55.803 -0.405 0.000 0.892 249 Q CB -0.331 28.229 28.738 -0.297 0.000 0.983 249 Q HN 0.809 nan 8.270 nan 0.000 0.482 250 Q N 0.072 119.729 119.800 -0.238 0.000 2.135 250 Q HA -0.150 4.174 4.340 -0.026 0.000 0.204 250 Q C 1.902 177.857 176.000 -0.076 0.000 0.981 250 Q CA 1.585 57.310 55.803 -0.131 0.000 0.856 250 Q CB -0.221 28.502 28.738 -0.026 0.000 0.902 250 Q HN 0.636 nan 8.270 nan 0.000 0.425 251 W N 0.031 121.303 121.300 -0.046 0.000 2.584 251 W HA 0.075 4.719 4.660 -0.026 0.000 0.264 251 W C 1.059 177.560 176.519 -0.031 0.000 1.264 251 W CA 0.018 57.339 57.345 -0.040 0.000 1.306 251 W CB -0.383 29.052 29.460 -0.041 0.000 1.110 251 W HN 0.015 nan 8.180 nan 0.000 0.606 252 R N 1.098 121.161 120.500 -0.729 0.000 2.189 252 R HA -0.023 4.301 4.340 -0.026 0.000 0.223 252 R C 2.133 178.307 176.300 -0.210 0.000 1.092 252 R CA 1.102 56.817 56.100 -0.641 0.000 0.989 252 R CB -0.312 29.493 30.300 -0.826 0.000 0.876 252 R HN 0.288 nan 8.270 nan 0.000 0.457 253 L N 0.361 121.473 121.223 -0.185 0.000 2.591 253 L HA 0.063 4.387 4.340 -0.026 0.000 0.228 253 L C 0.411 177.273 176.870 -0.014 0.000 1.133 253 L CA 0.187 54.967 54.840 -0.100 0.000 0.880 253 L CB 0.016 41.978 42.059 -0.161 0.000 1.033 253 L HN -0.063 nan 8.230 nan 0.000 0.450 254 R N 0.664 121.185 120.500 0.036 0.000 2.215 254 R HA 0.190 4.514 4.340 -0.026 0.000 0.336 254 R C 0.926 177.280 176.300 0.089 0.000 0.996 254 R CA -0.415 55.725 56.100 0.066 0.000 0.847 254 R CB 1.321 31.679 30.300 0.096 0.000 1.127 254 R HN -0.023 nan 8.270 nan 0.000 0.465 255 R N 2.087 122.621 120.500 0.057 0.000 2.103 255 R HA -0.180 4.145 4.340 -0.026 0.000 0.242 255 R C 1.454 177.789 176.300 0.058 0.000 1.142 255 R CA 1.671 57.802 56.100 0.050 0.000 0.960 255 R CB 0.112 30.422 30.300 0.016 0.000 0.858 255 R HN 0.681 nan 8.270 nan 0.000 0.439 256 E N -0.182 120.047 120.200 0.048 0.000 2.106 256 E HA -0.130 4.205 4.350 -0.026 0.000 0.192 256 E C 2.062 178.687 176.600 0.042 0.000 0.984 256 E CA 0.902 57.323 56.400 0.035 0.000 0.806 256 E CB 0.040 29.753 29.700 0.022 0.000 0.750 256 E HN 0.264 nan 8.360 nan 0.000 0.458 257 L N -0.369 120.904 121.223 0.083 0.000 2.162 257 L HA 0.011 4.335 4.340 -0.026 0.000 0.205 257 L C 2.352 179.339 176.870 0.195 0.000 1.086 257 L CA 0.950 55.849 54.840 0.099 0.000 0.778 257 L CB -0.053 42.119 42.059 0.188 0.000 0.928 257 L HN 0.130 nan 8.230 nan 0.000 0.446 258 A N -1.141 121.860 122.820 0.301 0.000 1.997 258 A HA 0.314 4.618 4.320 -0.026 0.000 0.212 258 A C 1.881 179.585 177.584 0.201 0.000 1.178 258 A CA 0.866 53.124 52.037 0.368 0.000 0.698 258 A CB -0.148 19.027 19.000 0.293 0.000 0.842 258 A HN 0.446 nan 8.150 nan 0.000 0.458 259 G N -2.474 106.408 108.800 0.136 0.000 2.205 259 G HA2 0.225 4.169 3.960 -0.026 0.000 0.261 259 G HA3 0.225 4.169 3.960 -0.026 0.000 0.261 259 G C 0.976 175.970 174.900 0.158 0.000 0.980 259 G CA 0.633 45.802 45.100 0.115 0.000 0.632 259 G HN 2.147 nan 8.290 nan 0.000 0.533 260 G N -2.149 106.749 108.800 0.163 0.000 2.313 260 G HA2 0.654 4.599 3.960 -0.026 0.000 0.296 260 G HA3 0.654 4.599 3.960 -0.026 0.000 0.296 260 G C 0.410 175.422 174.900 0.186 0.000 1.356 260 G CA 0.789 45.993 45.100 0.174 0.000 0.833 260 G HN 1.448 nan 8.290 nan 0.000 0.552 261 G N -0.580 108.323 108.800 0.173 0.000 3.086 261 G HA2 0.472 4.416 3.960 -0.026 0.000 0.159 261 G HA3 0.472 4.416 3.960 -0.026 0.000 0.159 261 G C 1.934 176.849 174.900 0.025 0.000 1.654 261 G CA 1.615 46.830 45.100 0.192 0.000 1.078 261 G HN 1.791 nan 8.290 nan 0.000 0.558 262 S N -0.453 114.998 115.700 -0.415 0.000 2.400 262 S HA -0.102 4.352 4.470 -0.026 0.000 0.232 262 S C 2.366 176.851 174.600 -0.192 0.000 1.025 262 S CA 1.287 59.070 58.200 -0.695 0.000 0.993 262 S CB -0.459 62.253 63.200 -0.813 0.000 0.808 262 S HN 0.348 nan 8.310 nan 0.000 0.478 263 L N 0.168 121.352 121.223 -0.065 0.000 1.989 263 L HA -0.105 4.220 4.340 -0.026 0.000 0.211 263 L C 2.780 179.577 176.870 -0.123 0.000 1.071 263 L CA 1.845 56.606 54.840 -0.131 0.000 0.749 263 L CB -0.414 41.495 42.059 -0.250 0.000 0.890 263 L HN 0.351 nan 8.230 nan 0.000 0.431 264 M N -0.765 118.819 119.600 -0.026 0.000 2.159 264 M HA -0.236 4.229 4.480 -0.026 0.000 0.263 264 M C 1.800 178.129 176.300 0.048 0.000 1.063 264 M CA 1.758 57.064 55.300 0.010 0.000 1.110 264 M CB -1.201 31.468 32.600 0.115 0.000 1.374 264 M HN 0.326 nan 8.290 nan 0.000 0.411 265 D N 0.036 120.487 120.400 0.085 0.000 2.144 265 D HA -0.017 4.608 4.640 -0.026 0.000 0.207 265 D C 1.799 178.206 176.300 0.178 0.000 0.970 265 D CA 1.148 55.233 54.000 0.141 0.000 0.853 265 D CB 0.299 41.230 40.800 0.218 0.000 1.007 265 D HN 0.467 nan 8.370 nan 0.000 0.469 266 I N -4.238 116.431 120.570 0.164 0.000 4.433 266 I HA 0.455 4.610 4.170 -0.026 0.000 0.322 266 I C 2.078 178.392 176.117 0.330 0.000 1.284 266 I CA 0.146 61.641 61.300 0.326 0.000 1.269 266 I CB -0.108 38.022 38.000 0.217 0.000 1.219 266 I HN -0.019 nan 8.210 nan 0.000 0.436 267 G N 2.456 111.363 108.800 0.178 0.000 2.462 267 G HA2 -0.234 3.710 3.960 -0.026 0.000 0.220 267 G HA3 -0.234 3.710 3.960 -0.026 0.000 0.220 267 G C 1.624 176.614 174.900 0.150 0.000 1.121 267 G CA 1.040 46.300 45.100 0.267 0.000 0.758 267 G HN 0.517 nan 8.290 nan 0.000 0.559 268 I N -0.897 119.677 120.570 0.007 0.000 2.530 268 I HA -0.208 3.946 4.170 -0.026 0.000 0.257 268 I C 2.172 178.296 176.117 0.011 0.000 1.179 268 I CA 1.068 62.324 61.300 -0.075 0.000 1.440 268 I CB 0.027 37.950 38.000 -0.128 0.000 1.087 268 I HN 0.258 nan 8.210 nan 0.000 0.440 269 Y N 0.441 120.868 120.300 0.212 0.000 2.220 269 Y HA -0.033 4.501 4.550 -0.026 0.000 0.291 269 Y C 2.550 178.650 175.900 0.333 0.000 1.129 269 Y CA 1.509 59.802 58.100 0.322 0.000 1.161 269 Y CB -0.900 37.765 38.460 0.342 0.000 0.997 269 Y HN 0.166 nan 8.280 nan 0.000 0.522 270 G N -0.389 108.698 108.800 0.478 0.000 2.403 270 G HA2 -0.211 3.734 3.960 -0.026 0.000 0.216 270 G HA3 -0.211 3.734 3.960 -0.026 0.000 0.216 270 G C 1.621 176.553 174.900 0.054 0.000 1.154 270 G CA 0.886 46.096 45.100 0.183 0.000 0.784 270 G HN 0.313 nan 8.290 nan 0.000 0.538 271 L N 1.359 122.703 121.223 0.201 0.000 1.994 271 L HA 0.003 4.327 4.340 -0.026 0.000 0.208 271 L C 2.238 179.084 176.870 -0.040 0.000 1.071 271 L CA 2.606 57.486 54.840 0.066 0.000 0.745 271 L CB -1.030 40.927 42.059 -0.170 0.000 0.892 271 L HN 0.273 nan 8.230 nan 0.000 0.431 272 N N -0.543 118.135 118.700 -0.037 0.000 2.120 272 N HA -0.113 4.611 4.740 -0.026 0.000 0.188 272 N C 1.874 177.183 175.510 -0.335 0.000 1.024 272 N CA 1.500 54.524 53.050 -0.043 0.000 0.852 272 N CB -0.549 37.995 38.487 0.096 0.000 1.003 272 N HN 0.480 nan 8.380 nan 0.000 0.424 273 G N -1.194 107.302 108.800 -0.508 0.000 2.418 273 G HA2 -0.220 3.724 3.960 -0.026 0.000 0.217 273 G HA3 -0.220 3.724 3.960 -0.026 0.000 0.217 273 G C 1.485 175.765 174.900 -1.033 0.000 1.158 273 G CA 1.374 45.754 45.100 -1.200 0.000 0.771 273 G HN 0.336 nan 8.290 nan 0.000 0.545 274 T N 0.534 114.704 114.554 -0.641 0.000 2.788 274 T HA -0.082 4.252 4.350 -0.026 0.000 0.268 274 T C 2.496 176.966 174.700 -0.383 0.000 1.044 274 T CA 1.171 63.006 62.100 -0.442 0.000 1.139 274 T CB -0.105 68.661 68.868 -0.170 0.000 0.867 274 T HN 0.291 nan 8.240 nan 0.000 0.454 275 R N 0.294 120.634 120.500 -0.267 0.000 2.062 275 R HA -0.063 4.261 4.340 -0.026 0.000 0.231 275 R C 2.494 178.595 176.300 -0.332 0.000 1.136 275 R CA 1.706 57.728 56.100 -0.131 0.000 0.948 275 R CB -0.435 29.918 30.300 0.088 0.000 0.845 275 R HN 0.652 nan 8.270 nan 0.000 0.430 276 Y N -0.556 119.659 120.300 -0.141 0.000 2.457 276 Y HA 0.131 4.667 4.550 -0.024 0.000 0.292 276 Y C 1.729 177.472 175.900 -0.261 0.000 1.125 276 Y CA 0.235 58.221 58.100 -0.190 0.000 1.254 276 Y CB -0.717 37.745 38.460 0.003 0.000 1.012 276 Y HN -0.098 nan 8.280 nan 0.000 0.555 277 L N -0.468 120.639 121.223 -0.194 0.000 2.056 277 L HA -0.128 4.196 4.340 -0.026 0.000 0.207 277 L C 2.099 178.830 176.870 -0.231 0.000 1.078 277 L CA 0.835 55.605 54.840 -0.116 0.000 0.749 277 L CB -0.398 41.536 42.059 -0.209 0.000 0.901 277 L HN 0.267 nan 8.230 nan 0.000 0.433 278 L N -0.214 120.778 121.223 -0.385 0.000 2.240 278 L HA 0.112 4.436 4.340 -0.026 0.000 0.211 278 L C 1.557 178.163 176.870 -0.440 0.000 1.106 278 L CA 1.363 55.938 54.840 -0.442 0.000 0.793 278 L CB -0.871 40.774 42.059 -0.690 0.000 0.927 278 L HN 0.389 nan 8.230 nan 0.000 0.446 279 G N 0.039 108.452 108.800 -0.645 0.000 2.176 279 G HA2 -0.281 3.663 3.960 -0.026 0.000 0.252 279 G HA3 -0.281 3.663 3.960 -0.026 0.000 0.252 279 G C 0.184 174.651 174.900 -0.721 0.000 1.024 279 G CA 0.697 45.242 45.100 -0.925 0.000 0.755 279 G HN 0.537 nan 8.290 nan 0.000 0.507 280 E N -1.647 118.235 120.200 -0.530 0.000 2.454 280 E HA 0.695 5.029 4.350 -0.026 0.000 0.279 280 E C -1.222 175.537 176.600 0.264 0.000 1.029 280 E CA -1.274 55.119 56.400 -0.012 0.000 0.831 280 E CB 1.081 30.807 29.700 0.043 0.000 1.405 280 E HN 0.009 nan 8.360 nan 0.000 0.463 281 E N 1.117 121.520 120.200 0.340 0.000 2.202 281 E HA 0.387 4.721 4.350 -0.026 0.000 0.272 281 E C -2.302 174.214 176.600 -0.141 0.000 0.951 281 E CA -2.188 54.348 56.400 0.227 0.000 0.813 281 E CB 1.649 31.462 29.700 0.187 0.000 1.151 281 E HN 0.367 nan 8.360 nan 0.000 0.398 282 P HA 0.151 nan 4.420 nan 0.000 0.275 282 P C 0.636 177.569 177.300 -0.612 0.000 1.228 282 P CA 0.014 62.450 63.100 -1.106 0.000 0.786 282 P CB 0.754 31.883 31.700 -0.951 0.000 0.927 283 I N -0.732 119.540 120.570 -0.497 0.000 3.854 283 I HA 0.291 4.446 4.170 -0.026 0.000 0.312 283 I C 0.412 176.341 176.117 -0.313 0.000 1.273 283 I CA 0.011 61.102 61.300 -0.348 0.000 1.298 283 I CB -0.009 37.866 38.000 -0.208 0.000 1.071 283 I HN 0.348 nan 8.210 nan 0.000 0.428 284 E N 1.517 121.532 120.200 -0.307 0.000 2.388 284 E HA 0.596 4.931 4.350 -0.026 0.000 0.280 284 E C -1.140 175.352 176.600 -0.181 0.000 1.019 284 E CA -1.022 55.251 56.400 -0.211 0.000 0.806 284 E CB 2.411 32.034 29.700 -0.129 0.000 1.246 284 E HN 0.035 nan 8.360 nan 0.000 0.443 285 V N -0.961 118.886 119.914 -0.111 0.000 3.078 285 V HA 0.835 4.939 4.120 -0.026 0.000 0.311 285 V C -1.011 175.092 176.094 0.016 0.000 1.138 285 V CA -0.927 61.348 62.300 -0.042 0.000 1.007 285 V CB 2.025 33.820 31.823 -0.046 0.000 1.045 285 V HN 0.836 nan 8.190 nan 0.000 0.432 286 R N 1.425 121.967 120.500 0.069 0.000 2.698 286 R HA 0.943 5.267 4.340 -0.026 0.000 0.275 286 R C -0.801 175.592 176.300 0.155 0.000 1.001 286 R CA -0.156 55.997 56.100 0.089 0.000 0.896 286 R CB 2.376 32.714 30.300 0.063 0.000 1.218 286 R HN 1.366 nan 8.270 nan 0.000 0.462 287 A N 1.384 124.309 122.820 0.175 0.000 2.581 287 A HA 0.712 5.016 4.320 -0.026 0.000 0.290 287 A C -2.244 175.511 177.584 0.285 0.000 1.119 287 A CA -0.570 51.613 52.037 0.244 0.000 0.670 287 A CB 1.830 20.990 19.000 0.267 0.000 1.280 287 A HN 0.640 nan 8.150 nan 0.000 0.425 288 Y N -0.416 119.969 120.300 0.141 0.000 2.519 288 Y HA 0.671 5.205 4.550 -0.026 0.000 0.336 288 Y C -0.645 175.335 175.900 0.134 0.000 1.089 288 Y CA 0.073 58.241 58.100 0.113 0.000 1.025 288 Y CB 1.966 40.472 38.460 0.076 0.000 1.318 288 Y HN 1.055 nan 8.280 nan 0.000 0.452 289 T N 5.128 119.253 114.554 -0.716 0.000 2.900 289 T HA 0.622 4.956 4.350 -0.026 0.000 0.295 289 T C -2.474 171.817 174.700 -0.683 0.000 1.044 289 T CA -0.336 61.458 62.100 -0.510 0.000 0.995 289 T CB 0.954 69.697 68.868 -0.207 0.000 1.072 289 T HN 0.591 nan 8.240 nan 0.000 0.473 290 Y N 1.843 121.857 120.300 -0.476 0.000 2.479 290 Y HA 0.638 5.172 4.550 -0.026 0.000 0.338 290 Y C -1.241 174.536 175.900 -0.205 0.000 1.055 290 Y CA -0.531 57.390 58.100 -0.299 0.000 1.023 290 Y CB 2.039 40.406 38.460 -0.155 0.000 1.287 290 Y HN 0.668 nan 8.280 nan 0.000 0.447 291 S N 4.087 119.191 115.700 -0.994 0.000 2.547 291 S HA 0.175 4.630 4.470 -0.026 0.000 0.281 291 S C -1.773 172.342 174.600 -0.808 0.000 1.118 291 S CA -0.883 56.876 58.200 -0.734 0.000 0.947 291 S CB 1.469 64.425 63.200 -0.408 0.000 1.053 291 S HN 0.712 nan 8.310 nan 0.000 0.482 292 D N 3.902 124.080 120.400 -0.370 0.000 2.426 292 D HA 0.074 4.699 4.640 -0.026 0.000 0.261 292 D C -0.895 175.374 176.300 -0.051 0.000 1.245 292 D CA -1.507 52.420 54.000 -0.121 0.000 0.917 292 D CB 0.863 41.720 40.800 0.096 0.000 1.123 292 D HN 0.136 nan 8.370 nan 0.000 0.508 293 P HA -0.163 nan 4.420 nan 0.000 0.220 293 P C 0.343 177.650 177.300 0.012 0.000 1.144 293 P CA 0.856 63.942 63.100 -0.023 0.000 0.800 293 P CB 0.377 32.078 31.700 0.001 0.000 0.772 294 N N -0.408 118.309 118.700 0.028 0.000 2.280 294 N HA -0.003 4.721 4.740 -0.026 0.000 0.192 294 N C 0.259 175.778 175.510 0.016 0.000 1.109 294 N CA 0.312 53.376 53.050 0.023 0.000 0.855 294 N CB -0.105 38.400 38.487 0.031 0.000 0.974 294 N HN 0.198 nan 8.380 nan 0.000 0.482 295 D N 1.517 121.939 120.400 0.035 0.000 2.347 295 D HA 0.005 4.629 4.640 -0.026 0.000 0.235 295 D C 1.140 177.379 176.300 -0.102 0.000 1.149 295 D CA -0.188 53.810 54.000 -0.003 0.000 0.850 295 D CB 1.196 42.072 40.800 0.128 0.000 1.061 295 D HN 0.300 nan 8.370 nan 0.000 0.487 296 E N 3.305 123.421 120.200 -0.139 0.000 2.331 296 E HA -0.199 4.135 4.350 -0.026 0.000 0.199 296 E C 1.106 177.546 176.600 -0.267 0.000 1.008 296 E CA 0.761 57.067 56.400 -0.156 0.000 0.843 296 E CB 0.065 29.691 29.700 -0.123 0.000 0.761 296 E HN 0.381 nan 8.360 nan 0.000 0.507 297 R N -0.255 119.941 120.500 -0.507 0.000 2.148 297 R HA -0.006 4.318 4.340 -0.026 0.000 0.223 297 R C 0.454 176.304 176.300 -0.749 0.000 1.088 297 R CA 0.994 56.633 56.100 -0.769 0.000 0.985 297 R CB -0.012 29.548 30.300 -1.232 0.000 0.880 297 R HN 0.236 nan 8.270 nan 0.000 0.451 298 F N -0.757 119.167 119.950 -0.045 0.000 2.772 298 F HA 0.193 4.704 4.527 -0.027 0.000 0.302 298 F C 1.362 177.130 175.800 -0.054 0.000 1.136 298 F CA -0.675 57.302 58.000 -0.039 0.000 1.322 298 F CB 0.111 39.085 39.000 -0.042 0.000 0.967 298 F HN -0.289 nan 8.300 nan 0.000 0.513 299 V N -0.087 119.841 119.914 0.024 0.000 2.407 299 V HA -0.223 3.881 4.120 -0.026 0.000 0.248 299 V C 1.846 177.949 176.094 0.014 0.000 1.055 299 V CA 2.122 64.426 62.300 0.008 0.000 1.049 299 V CB -0.258 31.551 31.823 -0.024 0.000 0.662 299 V HN 0.431 nan 8.190 nan 0.000 0.455 300 E N -0.786 119.428 120.200 0.022 0.000 2.364 300 E HA 0.147 4.481 4.350 -0.026 0.000 0.203 300 E C 0.322 176.937 176.600 0.024 0.000 0.888 300 E CA 0.266 56.675 56.400 0.015 0.000 0.989 300 E CB 1.250 30.956 29.700 0.009 0.000 0.985 300 E HN 0.552 nan 8.360 nan 0.000 0.499 301 V N 0.627 120.590 119.914 0.083 0.000 2.815 301 V HA 0.351 4.455 4.120 -0.026 0.000 0.314 301 V C -0.117 176.064 176.094 0.145 0.000 1.064 301 V CA -1.207 61.154 62.300 0.102 0.000 0.952 301 V CB 1.854 33.780 31.823 0.172 0.000 1.020 301 V HN 0.061 nan 8.190 nan 0.000 0.439 302 E N 2.019 122.232 120.200 0.023 0.000 2.383 302 E HA 0.077 4.411 4.350 -0.026 0.000 0.264 302 E C -0.265 176.248 176.600 -0.145 0.000 1.050 302 E CA 0.106 56.457 56.400 -0.082 0.000 0.896 302 E CB 1.664 31.288 29.700 -0.127 0.000 0.982 302 E HN 0.846 nan 8.360 nan 0.000 0.424 303 D N 2.634 122.725 120.400 -0.516 0.000 2.278 303 D HA -0.009 4.615 4.640 -0.026 0.000 0.228 303 D C -0.178 175.878 176.300 -0.407 0.000 1.020 303 D CA 0.836 54.324 54.000 -0.853 0.000 0.922 303 D CB 0.389 40.207 40.800 -1.637 0.000 1.051 303 D HN 0.387 nan 8.370 nan 0.000 0.452 304 R N -0.153 120.169 120.500 -0.297 0.000 2.562 304 R HA 0.667 4.991 4.340 -0.026 0.000 0.298 304 R C -0.766 175.500 176.300 -0.056 0.000 0.961 304 R CA -0.544 55.482 56.100 -0.123 0.000 0.881 304 R CB 2.609 32.876 30.300 -0.055 0.000 1.159 304 R HN 0.222 nan 8.270 nan 0.000 0.450 305 I N 2.779 123.379 120.570 0.051 0.000 2.656 305 I HA 0.502 4.656 4.170 -0.026 0.000 0.292 305 I C -1.480 174.788 176.117 0.252 0.000 1.144 305 I CA -0.867 60.517 61.300 0.140 0.000 1.038 305 I CB 1.580 39.704 38.000 0.207 0.000 1.244 305 I HN 0.589 nan 8.210 nan 0.000 0.420 306 I N 6.681 127.387 120.570 0.227 0.000 2.433 306 I HA 0.449 4.603 4.170 -0.026 0.000 0.292 306 I C -1.491 174.785 176.117 0.264 0.000 1.001 306 I CA -0.448 60.923 61.300 0.117 0.000 1.119 306 I CB 1.575 39.619 38.000 0.074 0.000 1.289 306 I HN 0.631 nan 8.210 nan 0.000 0.438 307 W N 6.134 127.474 121.300 0.066 0.000 2.883 307 W HA 0.641 5.285 4.660 -0.026 0.000 0.335 307 W C -1.332 175.222 176.519 0.058 0.000 1.083 307 W CA -0.751 56.624 57.345 0.049 0.000 1.233 307 W CB 0.792 30.259 29.460 0.011 0.000 1.412 307 W HN 0.330 nan 8.180 nan 0.000 0.490 308 Q N 4.640 124.552 119.800 0.188 0.000 2.342 308 Q HA 0.641 4.965 4.340 -0.026 0.000 0.267 308 Q C -1.313 174.767 176.000 0.135 0.000 1.038 308 Q CA -0.506 55.366 55.803 0.115 0.000 0.832 308 Q CB 1.972 30.752 28.738 0.071 0.000 1.323 308 Q HN 0.932 nan 8.270 nan 0.000 0.448 309 M N 2.461 122.135 119.600 0.122 0.000 2.550 309 M HA 0.557 5.021 4.480 -0.026 0.000 0.292 309 M C -0.729 175.588 176.300 0.030 0.000 1.221 309 M CA -0.813 54.503 55.300 0.025 0.000 0.873 309 M CB 3.232 35.822 32.600 -0.016 0.000 1.727 309 M HN 0.522 nan 8.290 nan 0.000 0.459 310 R N 0.951 121.373 120.500 -0.130 0.000 2.686 310 R HA 0.776 5.101 4.340 -0.026 0.000 0.286 310 R C -2.008 174.156 176.300 -0.227 0.000 0.969 310 R CA -0.328 55.757 56.100 -0.027 0.000 0.898 310 R CB 1.612 31.895 30.300 -0.028 0.000 1.183 310 R HN 0.541 nan 8.270 nan 0.000 0.456 311 F N 1.598 121.517 119.950 -0.053 0.000 2.541 311 F HA 0.422 4.932 4.527 -0.028 0.000 0.331 311 F C 1.402 177.171 175.800 -0.051 0.000 1.057 311 F CA -1.118 56.846 58.000 -0.061 0.000 0.975 311 F CB 1.207 40.166 39.000 -0.068 0.000 1.246 311 F HN 0.494 nan 8.300 nan 0.000 0.484 312 R N 0.741 121.310 120.500 0.114 0.000 2.159 312 R HA -0.133 4.192 4.340 -0.026 0.000 0.237 312 R C 1.922 178.256 176.300 0.057 0.000 1.131 312 R CA 1.898 58.030 56.100 0.053 0.000 0.982 312 R CB -0.761 29.559 30.300 0.034 0.000 0.868 312 R HN 0.681 nan 8.270 nan 0.000 0.453 313 S N -1.960 113.786 115.700 0.077 0.000 2.515 313 S HA 0.111 4.566 4.470 -0.026 0.000 0.231 313 S C 1.482 176.099 174.600 0.027 0.000 0.987 313 S CA 0.736 58.956 58.200 0.033 0.000 0.936 313 S CB 0.021 63.222 63.200 0.002 0.000 0.766 313 S HN 0.574 nan 8.310 nan 0.000 0.528 314 G N 0.454 109.287 108.800 0.055 0.000 2.218 314 G HA2 -0.032 3.913 3.960 -0.026 0.000 0.216 314 G HA3 -0.032 3.913 3.960 -0.026 0.000 0.216 314 G C 0.261 175.190 174.900 0.049 0.000 0.994 314 G CA -0.128 44.997 45.100 0.041 0.000 0.637 314 G HN 1.245 nan 8.290 nan 0.000 0.505 315 A N 0.347 123.196 122.820 0.049 0.000 2.445 315 A HA 0.716 5.021 4.320 -0.026 0.000 0.242 315 A C 0.432 178.094 177.584 0.129 0.000 1.075 315 A CA 0.503 52.544 52.037 0.007 0.000 0.777 315 A CB 0.318 19.224 19.000 -0.156 0.000 1.013 315 A HN 0.924 nan 8.150 nan 0.000 0.493 316 L N 0.992 122.263 121.223 0.080 0.000 2.279 316 L HA 0.769 5.094 4.340 -0.026 0.000 0.262 316 L C 0.243 177.181 176.870 0.113 0.000 1.019 316 L CA -0.551 54.376 54.840 0.145 0.000 0.823 316 L CB 2.404 44.517 42.059 0.091 0.000 1.358 316 L HN 0.920 nan 8.230 nan 0.000 0.432 317 S N -0.806 114.991 115.700 0.161 0.000 2.537 317 S HA 0.648 5.102 4.470 -0.026 0.000 0.271 317 S C -1.408 173.244 174.600 0.086 0.000 1.148 317 S CA -0.890 57.358 58.200 0.081 0.000 0.868 317 S CB 1.694 64.953 63.200 0.099 0.000 1.115 317 S HN 0.814 nan 8.310 nan 0.000 0.461 318 H N -0.691 118.305 119.070 -0.123 0.000 2.877 318 H HA 0.858 5.399 4.556 -0.026 0.000 0.347 318 H C -0.230 174.872 175.328 -0.377 0.000 1.042 318 H CA -0.686 55.226 56.048 -0.226 0.000 1.276 318 H CB 1.283 30.956 29.762 -0.149 0.000 1.681 318 H HN 1.016 nan 8.280 nan 0.000 0.521 319 G N 0.934 109.292 108.800 -0.737 0.000 2.695 319 G HA2 0.789 4.734 3.960 -0.026 0.000 0.290 319 G HA3 0.789 4.734 3.960 -0.026 0.000 0.290 319 G C -1.643 172.456 174.900 -1.335 0.000 1.410 319 G CA -0.678 43.845 45.100 -0.961 0.000 0.844 319 G HN 1.034 nan 8.290 nan 0.000 0.478 320 A N -0.445 121.834 122.820 -0.902 0.000 2.609 320 A HA 0.942 5.246 4.320 -0.026 0.000 0.291 320 A C -0.351 177.184 177.584 -0.082 0.000 1.096 320 A CA 0.052 51.780 52.037 -0.515 0.000 0.684 320 A CB 1.499 20.377 19.000 -0.204 0.000 1.282 320 A HN 2.081 nan 8.150 nan 0.000 0.412 321 S N -0.290 115.501 115.700 0.150 0.000 2.569 321 S HA 0.891 5.345 4.470 -0.026 0.000 0.280 321 S C -0.572 174.029 174.600 0.001 0.000 1.111 321 S CA -0.259 58.021 58.200 0.132 0.000 0.887 321 S CB 1.623 64.949 63.200 0.210 0.000 1.095 321 S HN 2.056 nan 8.310 nan 0.000 0.476 322 S N 0.340 116.008 115.700 -0.053 0.000 2.533 322 S HA 0.582 5.037 4.470 -0.026 0.000 0.271 322 S C -1.327 173.269 174.600 -0.007 0.000 1.143 322 S CA -0.518 57.641 58.200 -0.069 0.000 0.891 322 S CB 0.976 64.173 63.200 -0.005 0.000 1.105 322 S HN 0.684 nan 8.310 nan 0.000 0.468 323 Y N 2.383 122.689 120.300 0.010 0.000 2.449 323 Y HA 0.240 4.774 4.550 -0.027 0.000 0.254 323 Y C 2.253 178.254 175.900 0.169 0.000 1.140 323 Y CA 0.522 58.692 58.100 0.116 0.000 1.272 323 Y CB 0.371 38.994 38.460 0.271 0.000 1.114 323 Y HN 0.771 nan 8.280 nan 0.000 0.525 324 S N -1.731 114.120 115.700 0.251 0.000 2.554 324 S HA 0.175 4.629 4.470 -0.026 0.000 0.226 324 S C 0.560 175.238 174.600 0.131 0.000 0.980 324 S CA -0.035 58.297 58.200 0.219 0.000 0.939 324 S CB -0.491 62.829 63.200 0.199 0.000 0.832 324 S HN 0.186 nan 8.310 nan 0.000 0.486 325 T N -1.113 113.504 114.554 0.106 0.000 2.908 325 T HA 0.571 4.905 4.350 -0.026 0.000 0.290 325 T C -0.183 174.554 174.700 0.062 0.000 1.034 325 T CA -0.548 61.594 62.100 0.070 0.000 1.010 325 T CB 1.442 70.339 68.868 0.048 0.000 1.068 325 T HN 0.016 nan 8.240 nan 0.000 0.481 326 T N 1.653 116.232 114.554 0.042 0.000 2.802 326 T HA 0.238 4.573 4.350 -0.026 0.000 0.305 326 T C 0.380 175.089 174.700 0.015 0.000 1.053 326 T CA 0.008 62.126 62.100 0.029 0.000 1.058 326 T CB -0.312 68.567 68.868 0.020 0.000 0.988 326 T HN 0.865 nan 8.240 nan 0.000 0.539 327 T N 4.436 118.992 114.554 0.003 0.000 2.517 327 T HA 0.052 4.387 4.350 -0.026 0.000 0.229 327 T C -0.110 174.572 174.700 -0.031 0.000 1.039 327 T CA 0.634 62.721 62.100 -0.022 0.000 1.186 327 T CB -0.486 68.361 68.868 -0.035 0.000 1.016 327 T HN 0.691 nan 8.240 nan 0.000 0.475 328 T N 2.825 117.355 114.554 -0.041 0.000 2.971 328 T HA 0.528 4.862 4.350 -0.026 0.000 0.304 328 T C -0.432 174.219 174.700 -0.081 0.000 1.038 328 T CA -0.748 61.324 62.100 -0.048 0.000 1.007 328 T CB 1.838 70.694 68.868 -0.020 0.000 1.055 328 T HN 0.429 nan 8.240 nan 0.000 0.451 329 S N 2.727 118.352 115.700 -0.126 0.000 2.385 329 S HA 0.494 4.948 4.470 -0.026 0.000 0.191 329 S C -0.938 173.496 174.600 -0.278 0.000 1.196 329 S CA -0.721 57.344 58.200 -0.226 0.000 1.178 329 S CB 0.157 63.191 63.200 -0.278 0.000 1.258 329 S HN 0.701 nan 8.310 nan 0.000 0.430 330 R N 3.471 123.845 120.500 -0.209 0.000 2.514 330 R HA 0.619 4.943 4.340 -0.026 0.000 0.296 330 R C -1.931 174.425 176.300 0.095 0.000 1.012 330 R CA -0.441 55.582 56.100 -0.129 0.000 0.897 330 R CB 0.702 30.975 30.300 -0.045 0.000 1.184 330 R HN 0.360 nan 8.270 nan 0.000 0.440 331 F N 1.276 121.204 119.950 -0.037 0.000 2.495 331 F HA 0.502 5.013 4.527 -0.028 0.000 0.327 331 F C 0.184 175.947 175.800 -0.063 0.000 1.103 331 F CA -1.075 56.892 58.000 -0.055 0.000 0.949 331 F CB 2.298 41.279 39.000 -0.032 0.000 1.142 331 F HN 0.363 nan 8.300 nan 0.000 0.457 332 S N 2.259 118.014 115.700 0.092 0.000 2.561 332 S HA 0.778 5.232 4.470 -0.026 0.000 0.303 332 S C -1.595 172.980 174.600 -0.042 0.000 1.110 332 S CA -0.433 57.776 58.200 0.014 0.000 1.034 332 S CB 1.148 64.336 63.200 -0.019 0.000 1.010 332 S HN 0.315 nan 8.310 nan 0.000 0.482 333 V N 6.070 125.964 119.914 -0.034 0.000 2.349 333 V HA 0.421 4.525 4.120 -0.026 0.000 0.284 333 V C -0.404 175.658 176.094 -0.053 0.000 1.014 333 V CA -0.628 61.630 62.300 -0.069 0.000 0.826 333 V CB 1.321 33.099 31.823 -0.075 0.000 1.009 333 V HN 0.877 nan 8.190 nan 0.000 0.431 334 Q N 2.767 122.533 119.800 -0.057 0.000 2.274 334 Q HA 0.645 4.969 4.340 -0.026 0.000 0.256 334 Q C 0.442 176.414 176.000 -0.047 0.000 0.927 334 Q CA -0.154 55.625 55.803 -0.039 0.000 0.939 334 Q CB 2.268 30.990 28.738 -0.026 0.000 1.201 334 Q HN 0.879 nan 8.270 nan 0.000 0.426 335 G N 0.949 109.726 108.800 -0.038 0.000 2.932 335 G HA2 0.252 4.197 3.960 -0.026 0.000 0.283 335 G HA3 0.252 4.197 3.960 -0.026 0.000 0.283 335 G C -0.310 174.574 174.900 -0.028 0.000 1.336 335 G CA -0.651 44.425 45.100 -0.039 0.000 1.056 335 G HN 0.721 nan 8.290 nan 0.000 0.522 336 D N -1.577 118.808 120.400 -0.026 0.000 2.349 336 D HA 0.091 4.716 4.640 -0.026 0.000 0.214 336 D C 1.218 177.509 176.300 -0.016 0.000 1.063 336 D CA 0.344 54.333 54.000 -0.019 0.000 0.847 336 D CB 0.631 41.421 40.800 -0.018 0.000 0.933 336 D HN 0.408 nan 8.370 nan 0.000 0.513 337 K N -0.453 119.936 120.400 -0.019 0.000 2.367 337 K HA 0.528 4.832 4.320 -0.026 0.000 0.198 337 K C 0.510 177.101 176.600 -0.016 0.000 1.132 337 K CA 0.508 56.785 56.287 -0.018 0.000 0.941 337 K CB 1.159 33.646 32.500 -0.022 0.000 1.052 337 K HN 0.136 nan 8.250 nan 0.000 0.507 338 A N 0.493 123.303 122.820 -0.016 0.000 2.581 338 A HA 0.617 4.921 4.320 -0.026 0.000 0.290 338 A C -1.648 175.930 177.584 -0.011 0.000 1.119 338 A CA -0.624 51.407 52.037 -0.011 0.000 0.670 338 A CB 1.530 20.522 19.000 -0.013 0.000 1.280 338 A HN -0.114 nan 8.150 nan 0.000 0.425 339 V N 0.769 120.680 119.914 -0.004 0.000 2.588 339 V HA 0.553 4.657 4.120 -0.026 0.000 0.304 339 V C -0.865 175.230 176.094 0.001 0.000 1.042 339 V CA -0.445 61.852 62.300 -0.005 0.000 0.877 339 V CB 1.397 33.219 31.823 -0.001 0.000 0.996 339 V HN 0.879 nan 8.190 nan 0.000 0.425 340 L N 5.892 127.115 121.223 -0.000 0.000 2.289 340 L HA 0.709 5.033 4.340 -0.026 0.000 0.285 340 L C -0.872 176.012 176.870 0.023 0.000 1.049 340 L CA -0.146 54.701 54.840 0.012 0.000 0.804 340 L CB 1.330 43.398 42.059 0.014 0.000 1.195 340 L HN 0.637 nan 8.230 nan 0.000 0.428 341 L N 6.269 127.508 121.223 0.026 0.000 2.343 341 L HA 0.592 4.916 4.340 -0.026 0.000 0.278 341 L C -1.095 175.792 176.870 0.029 0.000 0.996 341 L CA -0.282 54.575 54.840 0.028 0.000 0.831 341 L CB 1.418 43.486 42.059 0.015 0.000 1.232 341 L HN 0.675 nan 8.230 nan 0.000 0.413 342 M N 4.995 124.620 119.600 0.042 0.000 2.047 342 M HA 0.418 4.882 4.480 -0.026 0.000 0.342 342 M C -1.156 175.103 176.300 -0.069 0.000 1.058 342 M CA -0.235 55.069 55.300 0.006 0.000 0.991 342 M CB 1.111 33.745 32.600 0.057 0.000 1.474 342 M HN 0.496 nan 8.290 nan 0.000 0.419 343 D N 5.116 125.477 120.400 -0.064 0.000 2.333 343 D HA 0.365 4.990 4.640 -0.026 0.000 0.225 343 D C -2.829 173.436 176.300 -0.059 0.000 1.345 343 D CA -1.150 52.801 54.000 -0.081 0.000 0.971 343 D CB 2.141 42.910 40.800 -0.051 0.000 1.451 343 D HN 0.135 nan 8.370 nan 0.000 0.561 344 P HA 0.300 nan 4.420 nan 0.000 0.268 344 P C -0.149 177.052 177.300 -0.165 0.000 1.205 344 P CA -0.173 62.853 63.100 -0.122 0.000 0.771 344 P CB 1.353 32.997 31.700 -0.093 0.000 0.858 345 A N 2.248 124.885 122.820 -0.304 0.000 1.942 345 A HA 0.069 4.374 4.320 -0.026 0.000 0.209 345 A C 1.214 178.600 177.584 -0.330 0.000 1.214 345 A CA 1.503 53.286 52.037 -0.423 0.000 0.686 345 A CB -0.640 17.730 19.000 -1.050 0.000 0.871 345 A HN 0.540 nan 8.150 nan 0.000 0.460 346 T N -2.742 111.599 114.554 -0.355 0.000 3.487 346 T HA 0.497 4.831 4.350 -0.026 0.000 0.287 346 T C 0.562 175.122 174.700 -0.232 0.000 1.004 346 T CA 0.306 62.274 62.100 -0.220 0.000 0.977 346 T CB -0.033 68.695 68.868 -0.234 0.000 1.180 346 T HN 0.476 nan 8.240 nan 0.000 0.490 347 G N 0.153 108.841 108.800 -0.186 0.000 2.634 347 G HA2 0.403 4.347 3.960 -0.026 0.000 0.255 347 G HA3 0.403 4.347 3.960 -0.026 0.000 0.255 347 G C 0.263 175.119 174.900 -0.073 0.000 1.205 347 G CA -0.540 44.446 45.100 -0.190 0.000 0.884 347 G HN 0.235 nan 8.290 nan 0.000 0.549 348 Y N -0.512 119.650 120.300 -0.230 0.000 2.352 348 Y HA 0.088 4.623 4.550 -0.025 0.000 0.292 348 Y C 0.521 176.087 175.900 -0.557 0.000 1.136 348 Y CA 0.129 58.008 58.100 -0.368 0.000 1.227 348 Y CB -0.549 37.508 38.460 -0.671 0.000 0.991 348 Y HN 0.431 nan 8.280 nan 0.000 0.545 349 Y N -2.767 117.687 120.300 0.257 0.000 2.715 349 Y HA 0.366 4.901 4.550 -0.026 0.000 0.331 349 Y C 0.413 176.354 175.900 0.069 0.000 1.197 349 Y CA -2.421 55.772 58.100 0.155 0.000 1.079 349 Y CB 0.238 38.790 38.460 0.153 0.000 1.298 349 Y HN -0.327 nan 8.280 nan 0.000 0.477 350 Q N -0.179 119.761 119.800 0.234 0.000 2.434 350 Q HA -0.272 4.052 4.340 -0.026 0.000 0.299 350 Q C -1.012 175.021 176.000 0.055 0.000 1.286 350 Q CA 0.635 56.508 55.803 0.115 0.000 0.872 350 Q CB -1.656 27.145 28.738 0.105 0.000 1.193 350 Q HN 0.878 nan 8.270 nan 0.000 0.466 351 N N 0.170 118.895 118.700 0.043 0.000 2.453 351 N HA 0.388 5.112 4.740 -0.026 0.000 0.253 351 N C -0.300 175.214 175.510 0.006 0.000 1.252 351 N CA -0.196 52.856 53.050 0.004 0.000 0.917 351 N CB 0.466 38.953 38.487 0.001 0.000 1.117 351 N HN 0.170 nan 8.380 nan 0.000 0.442 352 L N 3.200 124.418 121.223 -0.008 0.000 2.505 352 L HA 0.554 4.879 4.340 -0.026 0.000 0.266 352 L C -1.251 175.618 176.870 -0.002 0.000 0.954 352 L CA -0.567 54.272 54.840 -0.001 0.000 0.852 352 L CB 1.378 43.435 42.059 -0.004 0.000 1.282 352 L HN 0.498 nan 8.230 nan 0.000 0.403 353 I N 0.846 121.422 120.570 0.010 0.000 2.740 353 I HA 0.910 5.064 4.170 -0.026 0.000 0.303 353 I C -0.827 175.300 176.117 0.017 0.000 1.044 353 I CA -0.554 60.756 61.300 0.017 0.000 1.064 353 I CB 2.276 40.294 38.000 0.029 0.000 1.249 353 I HN 0.633 nan 8.210 nan 0.000 0.433 354 S N 3.473 119.184 115.700 0.019 0.000 2.572 354 S HA 0.615 5.069 4.470 -0.026 0.000 0.274 354 S C -1.188 173.424 174.600 0.020 0.000 1.150 354 S CA -0.471 57.740 58.200 0.019 0.000 0.944 354 S CB 1.834 65.044 63.200 0.017 0.000 1.071 354 S HN 0.548 nan 8.310 nan 0.000 0.479 355 V N 5.673 125.598 119.914 0.020 0.000 2.350 355 V HA 0.454 4.558 4.120 -0.026 0.000 0.276 355 V C -0.215 175.893 176.094 0.024 0.000 1.028 355 V CA -0.418 61.891 62.300 0.015 0.000 0.860 355 V CB 1.131 32.958 31.823 0.007 0.000 0.990 355 V HN 0.863 nan 8.190 nan 0.000 0.453 356 Q N 3.170 122.985 119.800 0.024 0.000 2.312 356 Q HA 0.766 5.090 4.340 -0.026 0.000 0.263 356 Q C -0.267 175.756 176.000 0.039 0.000 0.995 356 Q CA -0.666 55.160 55.803 0.038 0.000 0.853 356 Q CB 2.502 31.258 28.738 0.030 0.000 1.300 356 Q HN 0.873 nan 8.270 nan 0.000 0.448 357 T N -1.864 112.733 114.554 0.071 0.000 2.883 357 T HA 0.503 4.838 4.350 -0.026 0.000 0.301 357 T C -2.846 171.926 174.700 0.120 0.000 1.158 357 T CA -2.436 59.709 62.100 0.076 0.000 1.007 357 T CB 1.278 70.179 68.868 0.055 0.000 1.186 357 T HN 0.173 nan 8.240 nan 0.000 0.499 358 P HA 0.295 nan 4.420 nan 0.000 0.258 358 P C 1.139 178.493 177.300 0.090 0.000 1.187 358 P CA 1.532 64.675 63.100 0.072 0.000 0.767 358 P CB -0.134 31.597 31.700 0.051 0.000 0.770 359 G N 1.890 110.676 108.800 -0.023 0.000 2.176 359 G HA2 -0.197 3.747 3.960 -0.026 0.000 0.253 359 G HA3 -0.197 3.747 3.960 -0.026 0.000 0.253 359 G C -0.099 174.503 174.900 -0.496 0.000 0.979 359 G CA -0.176 44.786 45.100 -0.230 0.000 0.641 359 G HN 0.682 nan 8.290 nan 0.000 0.530 360 H N -0.712 118.358 119.070 -0.000 0.000 2.961 360 H HA 0.758 5.298 4.556 -0.026 0.000 0.371 360 H C -0.093 175.236 175.328 0.000 0.000 1.190 360 H CA -0.003 56.046 56.048 0.000 0.000 1.138 360 H CB 2.143 31.905 29.762 0.001 0.000 1.816 360 H HN 0.886 nan 8.280 nan 0.000 0.551 361 A N 2.118 125.014 122.820 0.127 0.000 2.679 361 A HA 0.324 4.628 4.320 -0.026 0.000 0.288 361 A C -1.148 176.474 177.584 0.062 0.000 1.160 361 A CA -0.807 51.272 52.037 0.070 0.000 0.763 361 A CB 0.003 19.025 19.000 0.037 0.000 1.270 361 A HN 0.872 nan 8.150 nan 0.000 0.417 362 N N 2.436 121.169 118.700 0.055 0.000 2.521 362 N HA 0.249 4.974 4.740 -0.026 0.000 0.236 362 N C -0.372 175.154 175.510 0.027 0.000 1.067 362 N CA -0.253 52.821 53.050 0.039 0.000 0.939 362 N CB 0.806 39.309 38.487 0.026 0.000 1.201 362 N HN 0.708 nan 8.380 nan 0.000 0.511 363 Q N 0.992 120.807 119.800 0.025 0.000 2.260 363 Q HA 0.444 4.768 4.340 -0.026 0.000 0.242 363 Q C -0.555 175.456 176.000 0.018 0.000 0.932 363 Q CA -0.216 55.598 55.803 0.019 0.000 0.891 363 Q CB 1.511 30.259 28.738 0.016 0.000 1.222 363 Q HN 0.377 nan 8.270 nan 0.000 0.453 364 S N 1.354 117.065 115.700 0.017 0.000 2.547 364 S HA 0.743 5.197 4.470 -0.026 0.000 0.281 364 S C -1.161 173.449 174.600 0.017 0.000 1.118 364 S CA -0.722 57.489 58.200 0.017 0.000 0.947 364 S CB 1.160 64.371 63.200 0.018 0.000 1.053 364 S HN 0.542 nan 8.310 nan 0.000 0.482 365 M N 1.157 120.767 119.600 0.017 0.000 2.880 365 M HA 0.580 5.044 4.480 -0.026 0.000 0.269 365 M C -1.195 175.117 176.300 0.019 0.000 1.248 365 M CA -0.850 54.460 55.300 0.017 0.000 0.821 365 M CB 0.257 32.864 32.600 0.012 0.000 1.650 365 M HN 0.304 nan 8.290 nan 0.000 0.479 366 M N 1.873 121.487 119.600 0.023 0.000 2.239 366 M HA 0.342 4.806 4.480 -0.026 0.000 0.348 366 M C -2.147 174.160 176.300 0.012 0.000 1.239 366 M CA -1.385 53.930 55.300 0.026 0.000 1.114 366 M CB -1.016 31.606 32.600 0.037 0.000 1.641 366 M HN 0.462 nan 8.290 nan 0.000 0.453 367 P HA 0.001 nan 4.420 nan 0.000 0.270 367 P C 0.543 177.821 177.300 -0.036 0.000 1.227 367 P CA -0.152 62.954 63.100 0.011 0.000 0.788 367 P CB 0.363 32.091 31.700 0.047 0.000 0.926 368 Q N 0.090 119.827 119.800 -0.106 0.000 2.408 368 Q HA 0.044 4.369 4.340 -0.026 0.000 0.205 368 Q C 0.478 176.197 176.000 -0.467 0.000 0.919 368 Q CA 1.519 57.139 55.803 -0.307 0.000 0.932 368 Q CB -0.165 28.306 28.738 -0.446 0.000 1.058 368 Q HN 0.426 nan 8.270 nan 0.000 0.517 369 F N 1.012 120.977 119.950 0.025 0.000 2.658 369 F HA 0.356 4.867 4.527 -0.027 0.000 0.293 369 F C 1.210 177.029 175.800 0.030 0.000 0.986 369 F CA -0.696 57.319 58.000 0.026 0.000 1.182 369 F CB 0.511 39.526 39.000 0.025 0.000 0.965 369 F HN -0.022 nan 8.300 nan 0.000 0.659 370 I N -1.424 119.269 120.570 0.205 0.000 2.924 370 I HA 0.536 4.690 4.170 -0.026 0.000 0.316 370 I C -0.381 175.790 176.117 0.090 0.000 1.014 370 I CA -0.904 60.476 61.300 0.134 0.000 1.106 370 I CB 2.143 40.211 38.000 0.114 0.000 1.311 370 I HN 0.021 nan 8.210 nan 0.000 0.502 371 M N 3.667 123.312 119.600 0.075 0.000 1.949 371 M HA 0.370 4.835 4.480 -0.026 0.000 0.234 371 M C -2.324 174.007 176.300 0.052 0.000 0.855 371 M CA -1.566 53.770 55.300 0.060 0.000 0.800 371 M CB 1.355 33.991 32.600 0.061 0.000 1.697 371 M HN 0.380 nan 8.290 nan 0.000 0.357 372 P HA -0.035 nan 4.420 nan 0.000 0.218 372 P C -0.261 177.060 177.300 0.035 0.000 1.148 372 P CA 0.859 63.982 63.100 0.038 0.000 0.822 372 P CB 0.269 31.991 31.700 0.036 0.000 0.784 373 A N -1.524 121.319 122.820 0.039 0.000 2.515 373 A HA 0.429 4.734 4.320 -0.026 0.000 0.296 373 A C -0.666 176.944 177.584 0.043 0.000 1.094 373 A CA -0.675 51.386 52.037 0.039 0.000 0.718 373 A CB 0.610 19.633 19.000 0.037 0.000 1.307 373 A HN -0.079 nan 8.150 nan 0.000 0.408 374 N N 1.066 119.792 118.700 0.043 0.000 2.444 374 N HA 0.080 4.804 4.740 -0.026 0.000 0.255 374 N C 0.222 175.760 175.510 0.047 0.000 1.255 374 N CA -0.435 52.642 53.050 0.044 0.000 0.933 374 N CB 0.477 38.984 38.487 0.033 0.000 1.143 374 N HN 0.871 nan 8.380 nan 0.000 0.453 375 N N 1.305 120.042 118.700 0.062 0.000 2.381 375 N HA -0.144 4.580 4.740 -0.026 0.000 0.241 375 N C 0.849 176.352 175.510 -0.011 0.000 1.279 375 N CA -0.017 53.069 53.050 0.061 0.000 0.896 375 N CB 0.658 39.241 38.487 0.160 0.000 1.118 375 N HN 0.715 nan 8.380 nan 0.000 0.438 376 Q N 0.343 120.057 119.800 -0.142 0.000 2.096 376 Q HA -0.194 4.130 4.340 -0.026 0.000 0.204 376 Q C 1.149 176.999 176.000 -0.249 0.000 0.982 376 Q CA 1.477 57.148 55.803 -0.220 0.000 0.850 376 Q CB -0.468 28.050 28.738 -0.367 0.000 0.901 376 Q HN 0.639 nan 8.270 nan 0.000 0.422 377 F N 2.157 122.109 119.950 0.004 0.000 2.051 377 F HA -0.114 4.396 4.527 -0.028 0.000 0.296 377 F C 2.779 178.488 175.800 -0.151 0.000 1.122 377 F CA 1.382 59.336 58.000 -0.076 0.000 1.201 377 F CB -0.919 38.006 39.000 -0.125 0.000 0.978 377 F HN 0.002 nan 8.300 nan 0.000 0.472 378 S N 0.195 115.935 115.700 0.065 0.000 2.383 378 S HA -0.207 4.248 4.470 -0.026 0.000 0.229 378 S C 2.289 176.837 174.600 -0.086 0.000 1.030 378 S CA 1.108 59.273 58.200 -0.058 0.000 1.002 378 S CB -0.832 62.367 63.200 -0.002 0.000 0.829 378 S HN 0.383 nan 8.310 nan 0.000 0.467 379 A N 1.096 123.885 122.820 -0.051 0.000 1.930 379 A HA -0.136 4.168 4.320 -0.026 0.000 0.217 379 A C 2.115 179.584 177.584 -0.192 0.000 1.175 379 A CA 1.447 53.453 52.037 -0.052 0.000 0.627 379 A CB -0.587 18.430 19.000 0.029 0.000 0.815 379 A HN 0.547 nan 8.150 nan 0.000 0.443 380 Q N -0.818 118.818 119.800 -0.274 0.000 2.046 380 Q HA -0.163 4.161 4.340 -0.026 0.000 0.200 380 Q C 1.843 177.626 176.000 -0.361 0.000 0.975 380 Q CA 1.420 56.906 55.803 -0.530 0.000 0.836 380 Q CB -0.190 28.383 28.738 -0.275 0.000 0.896 380 Q HN 0.451 nan 8.270 nan 0.000 0.428 381 L N 1.554 122.601 121.223 -0.293 0.000 2.012 381 L HA -0.208 4.116 4.340 -0.026 0.000 0.210 381 L C 1.933 178.744 176.870 -0.098 0.000 1.073 381 L CA 1.818 56.464 54.840 -0.323 0.000 0.748 381 L CB -0.714 40.978 42.059 -0.612 0.000 0.891 381 L HN 0.249 nan 8.230 nan 0.000 0.431 382 D N -2.288 118.054 120.400 -0.096 0.000 2.269 382 D HA -0.171 4.454 4.640 -0.026 0.000 0.208 382 D C 2.061 178.307 176.300 -0.091 0.000 0.963 382 D CA 0.597 54.581 54.000 -0.026 0.000 0.864 382 D CB -0.080 40.739 40.800 0.032 0.000 0.936 382 D HN 0.457 nan 8.370 nan 0.000 0.505 383 H N 0.649 119.585 119.070 -0.223 0.000 2.387 383 H HA -0.103 4.452 4.556 -0.002 0.000 0.299 383 H C 2.098 177.291 175.328 -0.225 0.000 1.090 383 H CA 0.754 56.666 56.048 -0.227 0.000 1.332 383 H CB 0.117 29.639 29.762 -0.401 0.000 1.386 383 H HN 0.104 nan 8.280 nan 0.000 0.516 384 L N 1.023 122.115 121.223 -0.219 0.000 2.044 384 L HA 0.028 4.352 4.340 -0.026 0.000 0.205 384 L C 2.765 179.234 176.870 -0.669 0.000 1.075 384 L CA 1.974 56.635 54.840 -0.298 0.000 0.747 384 L CB -1.188 40.813 42.059 -0.096 0.000 0.903 384 L HN 0.232 nan 8.230 nan 0.000 0.435 385 A N -0.568 121.702 122.820 -0.916 0.000 1.917 385 A HA -0.286 4.018 4.320 -0.026 0.000 0.219 385 A C 2.191 179.311 177.584 -0.773 0.000 1.182 385 A CA 2.219 53.361 52.037 -1.492 0.000 0.633 385 A CB -0.747 17.762 19.000 -0.818 0.000 0.819 385 A HN 0.646 nan 8.150 nan 0.000 0.448 386 E N -0.618 119.286 120.200 -0.493 0.000 2.107 386 E HA -0.003 4.332 4.350 -0.026 0.000 0.191 386 E C 2.320 178.704 176.600 -0.359 0.000 0.982 386 E CA 0.755 56.931 56.400 -0.375 0.000 0.809 386 E CB -0.273 29.267 29.700 -0.266 0.000 0.756 386 E HN 0.624 nan 8.360 nan 0.000 0.459 387 A N 0.844 123.408 122.820 -0.427 0.000 1.940 387 A HA -0.161 4.143 4.320 -0.026 0.000 0.219 387 A C 2.412 179.840 177.584 -0.261 0.000 1.176 387 A CA 1.206 53.040 52.037 -0.338 0.000 0.631 387 A CB -0.551 18.242 19.000 -0.344 0.000 0.814 387 A HN 0.105 nan 8.150 nan 0.000 0.446 388 V N 0.945 120.657 119.914 -0.336 0.000 2.231 388 V HA -0.234 3.870 4.120 -0.026 0.000 0.240 388 V C 2.513 178.522 176.094 -0.142 0.000 1.039 388 V CA 1.784 63.935 62.300 -0.249 0.000 0.998 388 V CB -0.892 30.742 31.823 -0.316 0.000 0.639 388 V HN 0.769 nan 8.190 nan 0.000 0.451 389 I N -0.608 119.865 120.570 -0.163 0.000 2.502 389 I HA -0.260 3.894 4.170 -0.026 0.000 0.258 389 I C 1.559 177.616 176.117 -0.101 0.000 1.172 389 I CA 2.307 63.544 61.300 -0.106 0.000 1.430 389 I CB -0.660 37.256 38.000 -0.139 0.000 1.086 389 I HN 0.392 nan 8.210 nan 0.000 0.440 390 N N 1.073 119.697 118.700 -0.127 0.000 2.205 390 N HA 0.012 4.736 4.740 -0.026 0.000 0.201 390 N C -0.029 175.437 175.510 -0.074 0.000 1.128 390 N CA 0.185 53.176 53.050 -0.098 0.000 0.867 390 N CB 0.184 38.603 38.487 -0.114 0.000 0.996 390 N HN 0.368 nan 8.380 nan 0.000 0.503 391 N N 1.568 120.225 118.700 -0.070 0.000 2.714 391 N HA -0.172 4.552 4.740 -0.026 0.000 0.253 391 N C -1.523 173.959 175.510 -0.046 0.000 1.024 391 N CA 0.841 53.865 53.050 -0.043 0.000 0.726 391 N CB -0.558 37.916 38.487 -0.023 0.000 0.908 391 N HN 0.063 nan 8.380 nan 0.000 0.542 392 K N 0.449 120.806 120.400 -0.071 0.000 2.375 392 K HA 0.576 4.880 4.320 -0.026 0.000 0.249 392 K C -2.483 174.084 176.600 -0.054 0.000 0.942 392 K CA -1.745 54.506 56.287 -0.061 0.000 0.806 392 K CB 1.561 34.014 32.500 -0.078 0.000 1.227 392 K HN 0.084 nan 8.250 nan 0.000 0.430 393 P HA 0.110 nan 4.420 nan 0.000 0.272 393 P C -0.054 177.272 177.300 0.043 0.000 1.223 393 P CA -0.433 62.676 63.100 0.015 0.000 0.784 393 P CB 0.794 32.508 31.700 0.022 0.000 0.923 394 V N 3.250 123.226 119.914 0.104 0.000 2.785 394 V HA 0.144 4.249 4.120 -0.026 0.000 0.300 394 V C 2.264 178.549 176.094 0.319 0.000 1.062 394 V CA -0.214 62.245 62.300 0.265 0.000 1.029 394 V CB 0.929 32.897 31.823 0.241 0.000 1.024 394 V HN 0.623 nan 8.190 nan 0.000 0.477 395 R N 1.946 122.740 120.500 0.490 0.000 2.148 395 R HA 0.039 4.364 4.340 -0.026 0.000 0.223 395 R C 0.474 176.866 176.300 0.154 0.000 1.088 395 R CA 1.128 57.334 56.100 0.177 0.000 0.985 395 R CB 0.187 30.475 30.300 -0.021 0.000 0.880 395 R HN 0.652 nan 8.270 nan 0.000 0.451 396 S N 2.886 118.770 115.700 0.306 0.000 2.078 396 S HA 0.321 4.775 4.470 -0.026 0.000 0.168 396 S C -2.513 172.269 174.600 0.302 0.000 1.542 396 S CA -1.255 57.157 58.200 0.354 0.000 1.223 396 S CB 1.607 65.122 63.200 0.525 0.000 1.152 396 S HN 0.273 nan 8.310 nan 0.000 0.452 397 P HA 0.178 nan 4.420 nan 0.000 0.274 397 P C 1.184 178.609 177.300 0.209 0.000 1.256 397 P CA -0.204 63.015 63.100 0.199 0.000 0.795 397 P CB 0.599 32.389 31.700 0.150 0.000 1.038 398 G N 0.862 109.772 108.800 0.184 0.000 2.450 398 G HA2 -0.257 3.687 3.960 -0.026 0.000 0.220 398 G HA3 -0.257 3.687 3.960 -0.026 0.000 0.220 398 G C 1.236 176.229 174.900 0.155 0.000 1.130 398 G CA 0.683 45.887 45.100 0.172 0.000 0.760 398 G HN 0.470 nan 8.290 nan 0.000 0.557 399 E N 0.034 120.329 120.200 0.159 0.000 2.204 399 E HA -0.023 4.311 4.350 -0.026 0.000 0.194 399 E C 2.230 178.949 176.600 0.198 0.000 0.989 399 E CA 1.120 57.632 56.400 0.188 0.000 0.824 399 E CB -0.050 29.790 29.700 0.233 0.000 0.756 399 E HN 0.551 nan 8.360 nan 0.000 0.477 400 E N 0.038 120.361 120.200 0.205 0.000 2.046 400 E HA -0.072 4.262 4.350 -0.026 0.000 0.190 400 E C 2.113 178.771 176.600 0.096 0.000 0.982 400 E CA 1.572 58.056 56.400 0.140 0.000 0.800 400 E CB -0.753 29.035 29.700 0.147 0.000 0.756 400 E HN 0.197 nan 8.360 nan 0.000 0.449 401 G N 0.616 109.565 108.800 0.248 0.000 2.432 401 G HA2 -0.285 3.660 3.960 -0.026 0.000 0.219 401 G HA3 -0.285 3.660 3.960 -0.026 0.000 0.219 401 G C 1.670 176.646 174.900 0.127 0.000 1.135 401 G CA 0.981 46.261 45.100 0.301 0.000 0.767 401 G HN 0.383 nan 8.290 nan 0.000 0.550 402 M N -0.186 119.452 119.600 0.064 0.000 2.254 402 M HA -0.006 4.458 4.480 -0.026 0.000 0.265 402 M C 2.549 178.801 176.300 -0.079 0.000 1.066 402 M CA 1.802 57.100 55.300 -0.003 0.000 1.123 402 M CB 0.008 32.606 32.600 -0.002 0.000 1.388 402 M HN 0.293 nan 8.290 nan 0.000 0.425 403 Q N 0.910 120.609 119.800 -0.168 0.000 2.084 403 Q HA -0.212 4.112 4.340 -0.026 0.000 0.202 403 Q C 1.340 177.283 176.000 -0.095 0.000 0.978 403 Q CA 2.369 58.009 55.803 -0.272 0.000 0.844 403 Q CB -0.360 27.898 28.738 -0.801 0.000 0.898 403 Q HN 0.523 nan 8.270 nan 0.000 0.426 404 D N -0.909 119.454 120.400 -0.061 0.000 2.144 404 D HA -0.104 4.520 4.640 -0.026 0.000 0.200 404 D C 1.855 178.123 176.300 -0.053 0.000 0.978 404 D CA 1.178 55.158 54.000 -0.033 0.000 0.833 404 D CB 0.033 40.863 40.800 0.049 0.000 0.961 404 D HN 0.185 nan 8.370 nan 0.000 0.470 405 V N 1.331 121.226 119.914 -0.032 0.000 2.307 405 V HA -0.190 3.914 4.120 -0.026 0.000 0.245 405 V C 2.556 178.615 176.094 -0.058 0.000 1.045 405 V CA 1.332 63.605 62.300 -0.046 0.000 1.024 405 V CB -0.283 31.529 31.823 -0.018 0.000 0.651 405 V HN 0.135 nan 8.190 nan 0.000 0.449 406 R N -0.270 120.196 120.500 -0.056 0.000 2.083 406 R HA -0.121 4.203 4.340 -0.026 0.000 0.237 406 R C 2.288 178.668 176.300 0.134 0.000 1.137 406 R CA 1.486 57.549 56.100 -0.061 0.000 0.951 406 R CB -0.665 29.468 30.300 -0.277 0.000 0.851 406 R HN 0.435 nan 8.270 nan 0.000 0.434 407 L N 0.394 121.710 121.223 0.155 0.000 2.046 407 L HA -0.153 4.171 4.340 -0.026 0.000 0.208 407 L C 2.446 179.242 176.870 -0.124 0.000 1.077 407 L CA 1.138 56.018 54.840 0.067 0.000 0.747 407 L CB -0.356 41.680 42.059 -0.038 0.000 0.896 407 L HN 0.159 nan 8.230 nan 0.000 0.432 408 I N -0.748 119.690 120.570 -0.220 0.000 2.493 408 I HA -0.235 3.919 4.170 -0.026 0.000 0.254 408 I C 2.529 178.382 176.117 -0.440 0.000 1.160 408 I CA 0.769 61.798 61.300 -0.452 0.000 1.445 408 I CB -0.175 37.543 38.000 -0.469 0.000 1.086 408 I HN 0.383 nan 8.210 nan 0.000 0.433 409 Q N 0.431 120.137 119.800 -0.156 0.000 2.137 409 Q HA -0.004 4.320 4.340 -0.026 0.000 0.198 409 Q C 2.479 178.506 176.000 0.045 0.000 0.960 409 Q CA 1.473 57.274 55.803 -0.004 0.000 0.847 409 Q CB -0.287 28.469 28.738 0.030 0.000 0.915 409 Q HN 0.506 nan 8.270 nan 0.000 0.448 410 A N 0.852 123.704 122.820 0.053 0.000 1.933 410 A HA -0.119 4.186 4.320 -0.026 0.000 0.218 410 A C 2.146 179.749 177.584 0.031 0.000 1.175 410 A CA 0.913 53.000 52.037 0.085 0.000 0.628 410 A CB -0.554 18.527 19.000 0.135 0.000 0.814 410 A HN 0.277 nan 8.150 nan 0.000 0.444 411 I N -1.886 118.651 120.570 -0.055 0.000 2.202 411 I HA -0.222 3.932 4.170 -0.026 0.000 0.242 411 I C 2.329 178.494 176.117 0.079 0.000 1.091 411 I CA 1.151 62.417 61.300 -0.057 0.000 1.368 411 I CB -0.417 37.424 38.000 -0.264 0.000 1.058 411 I HN 0.320 nan 8.210 nan 0.000 0.410 412 Y N 1.024 121.310 120.300 -0.023 0.000 2.165 412 Y HA -0.280 4.254 4.550 -0.026 0.000 0.286 412 Y C 2.598 178.506 175.900 0.013 0.000 1.155 412 Y CA 1.451 59.545 58.100 -0.010 0.000 1.164 412 Y CB -0.837 37.612 38.460 -0.019 0.000 0.978 412 Y HN 0.213 nan 8.280 nan 0.000 0.513 413 E N -0.119 120.194 120.200 0.189 0.000 2.150 413 E HA -0.095 4.239 4.350 -0.026 0.000 0.193 413 E C 2.273 178.935 176.600 0.103 0.000 0.985 413 E CA 1.072 57.544 56.400 0.120 0.000 0.814 413 E CB -0.299 29.460 29.700 0.099 0.000 0.752 413 E HN 0.304 nan 8.360 nan 0.000 0.466 414 A N 0.440 123.324 122.820 0.106 0.000 1.930 414 A HA 0.024 4.328 4.320 -0.026 0.000 0.217 414 A C 2.362 180.019 177.584 0.123 0.000 1.175 414 A CA 1.714 53.810 52.037 0.099 0.000 0.627 414 A CB -0.740 18.314 19.000 0.091 0.000 0.815 414 A HN 0.340 nan 8.150 nan 0.000 0.443 415 A N -0.551 122.356 122.820 0.146 0.000 1.929 415 A HA -0.079 4.225 4.320 -0.026 0.000 0.216 415 A C 2.257 179.916 177.584 0.124 0.000 1.176 415 A CA 1.417 53.549 52.037 0.157 0.000 0.628 415 A CB -0.433 18.654 19.000 0.145 0.000 0.816 415 A HN 0.499 nan 8.150 nan 0.000 0.444 416 R N -0.124 120.433 120.500 0.094 0.000 2.062 416 R HA -0.116 4.209 4.340 -0.026 0.000 0.229 416 R C 2.231 178.574 176.300 0.073 0.000 1.128 416 R CA 2.129 58.269 56.100 0.066 0.000 0.960 416 R CB -0.446 29.882 30.300 0.047 0.000 0.855 416 R HN 0.621 nan 8.270 nan 0.000 0.432 417 T N -3.622 110.977 114.554 0.074 0.000 3.067 417 T HA 0.141 4.475 4.350 -0.026 0.000 0.257 417 T C 1.357 176.098 174.700 0.069 0.000 1.105 417 T CA 0.731 62.870 62.100 0.064 0.000 1.104 417 T CB 0.288 69.189 68.868 0.056 0.000 0.925 417 T HN 0.444 nan 8.240 nan 0.000 0.498 418 G N 1.577 110.430 108.800 0.089 0.000 2.155 418 G HA2 -0.267 3.677 3.960 -0.026 0.000 0.257 418 G HA3 -0.267 3.677 3.960 -0.026 0.000 0.257 418 G C 0.120 175.056 174.900 0.061 0.000 0.983 418 G CA 0.270 45.422 45.100 0.088 0.000 0.676 418 G HN 0.718 nan 8.290 nan 0.000 0.528 419 R N 0.283 120.817 120.500 0.056 0.000 2.873 419 R HA 0.591 4.915 4.340 -0.026 0.000 0.264 419 R C -2.428 173.896 176.300 0.040 0.000 1.026 419 R CA -1.904 54.220 56.100 0.040 0.000 1.002 419 R CB 1.836 32.157 30.300 0.034 0.000 1.174 419 R HN 0.107 nan 8.270 nan 0.000 0.488 420 P HA 0.099 nan 4.420 nan 0.000 0.275 420 P C -0.816 176.492 177.300 0.013 0.000 1.227 420 P CA -0.193 62.917 63.100 0.016 0.000 0.781 420 P CB 1.066 32.768 31.700 0.002 0.000 0.906 421 V N 3.809 123.726 119.914 0.005 0.000 2.378 421 V HA 0.198 4.302 4.120 -0.026 0.000 0.288 421 V C 0.732 176.804 176.094 -0.037 0.000 1.016 421 V CA -0.871 61.434 62.300 0.008 0.000 0.840 421 V CB 0.968 32.811 31.823 0.033 0.000 0.994 421 V HN 0.644 nan 8.190 nan 0.000 0.431 422 N N 3.334 122.016 118.700 -0.030 0.000 2.458 422 N HA 0.025 4.749 4.740 -0.026 0.000 0.258 422 N C 0.695 176.115 175.510 -0.150 0.000 1.219 422 N CA 0.901 53.903 53.050 -0.081 0.000 0.902 422 N CB 1.578 40.045 38.487 -0.034 0.000 1.076 422 N HN 0.839 nan 8.380 nan 0.000 0.455 423 T N -1.116 113.210 114.554 -0.379 0.000 3.275 423 T HA 0.053 4.387 4.350 -0.026 0.000 0.298 423 T C 0.114 174.185 174.700 -1.047 0.000 0.988 423 T CA -0.540 60.988 62.100 -0.953 0.000 0.936 423 T CB -0.048 68.211 68.868 -1.014 0.000 1.159 423 T HN 0.317 nan 8.240 nan 0.000 0.519 424 D N 2.319 122.439 120.400 -0.466 0.000 2.767 424 D HA 0.124 4.748 4.640 -0.026 0.000 0.231 424 D C 0.082 176.323 176.300 -0.099 0.000 1.105 424 D CA -0.800 53.025 54.000 -0.292 0.000 1.024 424 D CB -0.536 40.177 40.800 -0.146 0.000 1.123 424 D HN 0.748 nan 8.370 nan 0.000 0.470 425 W N 0.731 122.043 121.300 0.021 0.000 3.269 425 W HA 0.469 5.112 4.660 -0.027 0.000 0.413 425 W C 1.098 177.651 176.519 0.058 0.000 1.057 425 W CA -1.083 56.282 57.345 0.033 0.000 1.953 425 W CB -0.894 28.583 29.460 0.029 0.000 1.053 425 W HN 0.171 nan 8.180 nan 0.000 0.753 426 G N 1.007 109.948 108.800 0.234 0.000 2.283 426 G HA2 -0.411 3.533 3.960 -0.026 0.000 0.280 426 G HA3 -0.411 3.533 3.960 -0.026 0.000 0.280 426 G C -0.043 175.013 174.900 0.261 0.000 1.029 426 G CA 0.278 45.497 45.100 0.197 0.000 0.840 426 G HN 0.637 nan 8.290 nan 0.000 0.505 427 Y N 0.288 120.752 120.300 0.273 0.000 2.597 427 Y HA 0.385 4.918 4.550 -0.029 0.000 0.336 427 Y C 0.588 176.564 175.900 0.125 0.000 1.216 427 Y CA -0.037 58.204 58.100 0.236 0.000 1.463 427 Y CB 0.946 39.597 38.460 0.319 0.000 1.303 427 Y HN 0.728 nan 8.280 nan 0.000 0.576 428 V N 4.918 124.375 119.914 -0.762 0.000 2.483 428 V HA 0.531 4.636 4.120 -0.026 0.000 0.297 428 V C -0.536 175.002 176.094 -0.926 0.000 1.027 428 V CA -1.322 60.610 62.300 -0.614 0.000 0.855 428 V CB 1.359 33.016 31.823 -0.276 0.000 0.995 428 V HN 0.755 nan 8.190 nan 0.000 0.424 429 R N 3.173 123.269 120.500 -0.674 0.000 2.351 429 R HA 0.330 4.654 4.340 -0.026 0.000 0.321 429 R C 0.099 176.184 176.300 -0.358 0.000 1.182 429 R CA 0.038 55.805 56.100 -0.555 0.000 1.011 429 R CB -0.035 29.794 30.300 -0.786 0.000 1.048 429 R HN 0.840 nan 8.270 nan 0.000 0.490 430 Q N 2.360 122.007 119.800 -0.256 0.000 2.271 430 Q HA 0.286 4.610 4.340 -0.026 0.000 0.273 430 Q C 1.093 177.018 176.000 -0.125 0.000 1.051 430 Q CA 1.605 57.317 55.803 -0.150 0.000 0.901 430 Q CB 1.078 29.762 28.738 -0.089 0.000 1.174 430 Q HN 0.853 nan 8.270 nan 0.000 0.385 431 G N 1.910 110.648 108.800 -0.103 0.000 2.195 431 G HA2 -0.084 3.860 3.960 -0.026 0.000 0.246 431 G HA3 -0.084 3.860 3.960 -0.026 0.000 0.246 431 G C 0.501 175.340 174.900 -0.101 0.000 0.984 431 G CA -0.065 44.990 45.100 -0.075 0.000 0.633 431 G HN 1.470 nan 8.290 nan 0.000 0.525 432 G N -1.727 106.968 108.800 -0.175 0.000 2.757 432 G HA2 0.192 4.136 3.960 -0.026 0.000 0.638 432 G HA3 0.192 4.136 3.960 -0.026 0.000 0.638 432 G C -0.140 174.577 174.900 -0.305 0.000 1.344 432 G CA -0.009 44.986 45.100 -0.173 0.000 0.855 432 G HN 1.220 nan 8.290 nan 0.000 0.537 433 Y N 0.000 120.245 120.300 -0.092 0.000 2.660 433 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 433 Y CA 0.000 58.007 58.100 -0.155 0.000 1.940 433 Y CB 0.000 38.432 38.460 -0.047 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758