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_E 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 -0.001 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 1.260 124.079 122.820 -0.001 0.000 2.598 53 A HA 0.475 4.795 4.320 0.000 0.000 0.239 53 A C 0.904 178.486 177.584 -0.002 0.000 1.032 53 A CA 1.524 53.560 52.037 -0.002 0.000 0.760 53 A CB -0.315 18.684 19.000 -0.002 0.000 0.946 53 A HN 1.991 nan 8.150 nan 0.000 0.512 54 T N 0.619 115.172 114.554 -0.002 0.000 2.901 54 T HA 0.643 4.993 4.350 0.000 0.000 0.293 54 T C -0.170 174.528 174.700 -0.004 0.000 1.084 54 T CA -0.954 61.145 62.100 -0.003 0.000 1.008 54 T CB 0.738 69.604 68.868 -0.002 0.000 1.170 54 T HN 0.497 nan 8.240 nan 0.000 0.509 55 L N 2.649 123.869 121.223 -0.005 0.000 2.461 55 L HA 0.345 4.685 4.340 0.000 0.000 0.272 55 L C -1.393 175.473 176.870 -0.006 0.000 1.197 55 L CA -1.676 53.160 54.840 -0.007 0.000 0.836 55 L CB 0.180 42.233 42.059 -0.008 0.000 1.105 55 L HN 0.609 nan 8.230 nan 0.000 0.477 56 P HA 0.048 nan 4.420 nan 0.000 0.272 56 P C 0.172 177.469 177.300 -0.006 0.000 1.230 56 P CA -0.321 62.776 63.100 -0.005 0.000 0.788 56 P CB 0.945 32.641 31.700 -0.007 0.000 0.949 57 A N 2.953 125.772 122.820 -0.003 0.000 1.884 57 A HA -0.192 4.128 4.320 0.000 0.000 0.219 57 A C 2.362 179.944 177.584 -0.005 0.000 1.197 57 A CA 2.539 54.574 52.037 -0.002 0.000 0.637 57 A CB -1.931 17.069 19.000 0.001 0.000 0.827 57 A HN 0.684 nan 8.150 nan 0.000 0.450 58 G N -0.707 108.089 108.800 -0.006 0.000 2.491 58 G HA2 -0.100 3.860 3.960 0.000 0.000 0.218 58 G HA3 -0.100 3.860 3.960 0.000 0.000 0.218 58 G C 1.807 176.697 174.900 -0.016 0.000 1.180 58 G CA 1.996 47.090 45.100 -0.011 0.000 0.774 58 G HN 0.979 nan 8.290 nan 0.000 0.562 59 A N 1.071 123.879 122.820 -0.019 0.000 1.902 59 A HA -0.034 4.286 4.320 0.000 0.000 0.217 59 A C 2.758 180.333 177.584 -0.015 0.000 1.181 59 A CA 2.763 54.788 52.037 -0.020 0.000 0.623 59 A CB -0.831 18.157 19.000 -0.021 0.000 0.818 59 A HN 0.885 nan 8.150 nan 0.000 0.443 60 S N -0.513 115.180 115.700 -0.011 0.000 2.447 60 S HA -0.183 4.287 4.470 0.000 0.000 0.233 60 S C 1.616 176.212 174.600 -0.007 0.000 1.006 60 S CA 1.329 59.524 58.200 -0.008 0.000 0.957 60 S CB -0.437 62.759 63.200 -0.006 0.000 0.773 60 S HN 0.695 nan 8.310 nan 0.000 0.507 61 Q N 0.762 120.558 119.800 -0.007 0.000 2.403 61 Q HA 0.253 4.593 4.340 0.000 0.000 0.203 61 Q C -0.403 175.593 176.000 -0.007 0.000 0.932 61 Q CA -0.100 55.699 55.803 -0.005 0.000 0.945 61 Q CB 0.285 29.021 28.738 -0.003 0.000 1.045 61 Q HN 0.405 nan 8.270 nan 0.000 0.511 62 V N 3.509 123.417 119.914 -0.010 0.000 2.521 62 V HA 0.092 4.212 4.120 0.000 0.000 0.286 62 V C -1.900 174.189 176.094 -0.009 0.000 1.034 62 V CA -1.251 61.043 62.300 -0.011 0.000 1.045 62 V CB 0.109 31.922 31.823 -0.016 0.000 0.974 62 V HN 0.128 nan 8.190 nan 0.000 0.480 63 P HA 0.185 nan 4.420 nan 0.000 0.272 63 P C 0.839 178.135 177.300 -0.006 0.000 1.223 63 P CA -0.224 62.873 63.100 -0.005 0.000 0.784 63 P CB 0.453 32.151 31.700 -0.004 0.000 0.923 64 T N -3.484 111.067 114.554 -0.006 0.000 3.107 64 T HA 0.095 4.446 4.350 0.000 0.000 0.249 64 T C 0.669 175.366 174.700 -0.005 0.000 1.096 64 T CA 0.080 62.176 62.100 -0.006 0.000 1.012 64 T CB -0.712 68.153 68.868 -0.005 0.000 0.977 64 T HN 0.535 nan 8.240 nan 0.000 0.527 65 T N -0.204 114.348 114.554 -0.004 0.000 2.949 65 T HA 0.631 4.981 4.350 0.000 0.000 0.287 65 T C -3.097 171.601 174.700 -0.003 0.000 1.034 65 T CA -2.155 59.943 62.100 -0.003 0.000 1.018 65 T CB 0.748 69.615 68.868 -0.002 0.000 1.135 65 T HN -0.161 nan 8.240 nan 0.000 0.532 66 P HA 0.465 nan 4.420 nan 0.000 0.260 66 P C -1.091 176.209 177.300 -0.001 0.000 1.185 66 P CA 0.063 63.162 63.100 -0.002 0.000 0.763 66 P CB 0.050 31.750 31.700 -0.001 0.000 0.776 67 A N 3.034 125.854 122.820 -0.001 0.000 2.574 67 A HA 0.682 5.002 4.320 0.000 0.000 0.297 67 A C 0.081 177.666 177.584 0.001 0.000 1.062 67 A CA -0.378 51.659 52.037 -0.000 0.000 0.686 67 A CB 1.174 20.174 19.000 -0.001 0.000 1.285 67 A HN 0.551 nan 8.150 nan 0.000 0.403 68 G N 0.918 109.720 108.800 0.003 0.000 2.491 68 G HA2 0.492 4.452 3.960 0.000 0.000 0.238 68 G HA3 0.492 4.452 3.960 0.000 0.000 0.238 68 G C -0.145 174.757 174.900 0.004 0.000 1.277 68 G CA -0.181 44.922 45.100 0.005 0.000 0.851 68 G HN 0.663 nan 8.290 nan 0.000 0.573 69 R N 0.529 121.032 120.500 0.006 0.000 2.888 69 R HA 0.493 4.833 4.340 0.000 0.000 0.264 69 R C -1.871 174.437 176.300 0.013 0.000 1.045 69 R CA -1.319 54.784 56.100 0.006 0.000 0.962 69 R CB 0.896 31.196 30.300 0.000 0.000 1.210 69 R HN 0.589 nan 8.270 nan 0.000 0.479 70 P HA 0.246 nan 4.420 nan 0.000 0.277 70 P C -0.282 177.039 177.300 0.036 0.000 1.276 70 P CA -0.499 62.618 63.100 0.028 0.000 0.788 70 P CB 0.469 32.190 31.700 0.035 0.000 1.114 71 M N 1.234 120.862 119.600 0.046 0.000 2.248 71 M HA 0.162 4.642 4.480 0.000 0.000 0.345 71 M C -1.581 174.767 176.300 0.081 0.000 1.243 71 M CA -1.212 54.121 55.300 0.054 0.000 1.090 71 M CB -0.710 31.921 32.600 0.052 0.000 1.683 71 M HN 0.351 nan 8.290 nan 0.000 0.450 72 P HA 0.219 nan 4.420 nan 0.000 0.278 72 P C -0.980 176.447 177.300 0.211 0.000 1.266 72 P CA -0.462 62.706 63.100 0.115 0.000 0.807 72 P CB 0.498 32.239 31.700 0.068 0.000 1.094 73 Y N -0.039 120.266 120.300 0.008 0.000 2.597 73 Y HA 0.255 4.805 4.550 0.000 0.000 0.336 73 Y C 1.104 177.012 175.900 0.014 0.000 1.216 73 Y CA -0.499 57.607 58.100 0.010 0.000 1.463 73 Y CB -0.178 38.286 38.460 0.007 0.000 1.303 73 Y HN 0.377 nan 8.280 nan 0.000 0.576 74 A N 5.125 128.007 122.820 0.104 0.000 2.274 74 A HA 0.554 4.874 4.320 0.000 0.000 0.309 74 A C 0.491 178.114 177.584 0.065 0.000 1.226 74 A CA -0.583 51.495 52.037 0.068 0.000 0.853 74 A CB -0.301 18.717 19.000 0.029 0.000 1.146 74 A HN 0.846 nan 8.150 nan 0.000 0.518 75 I N -0.365 120.252 120.570 0.077 0.000 4.081 75 I HA 0.448 4.619 4.170 0.000 0.000 0.333 75 I C 0.173 176.331 176.117 0.069 0.000 1.413 75 I CA -0.582 60.765 61.300 0.079 0.000 1.110 75 I CB -0.090 37.970 38.000 0.100 0.000 1.082 75 I HN 0.579 nan 8.210 nan 0.000 0.402 76 R N -0.497 120.037 120.500 0.057 0.000 2.692 76 R HA 0.679 5.019 4.340 0.000 0.000 0.269 76 R C -3.338 172.985 176.300 0.039 0.000 1.030 76 R CA -1.733 54.398 56.100 0.052 0.000 0.882 76 R CB -0.796 29.538 30.300 0.057 0.000 1.250 76 R HN -0.265 nan 8.270 nan 0.000 0.465 77 P HA 0.088 nan 4.420 nan 0.000 0.262 77 P C -0.589 176.720 177.300 0.015 0.000 1.199 77 P CA 0.184 63.297 63.100 0.021 0.000 0.763 77 P CB 0.422 32.134 31.700 0.019 0.000 0.790 78 M N 5.747 125.351 119.600 0.008 0.000 2.274 78 M HA 0.320 4.800 4.480 0.000 0.000 0.344 78 M C -2.071 174.220 176.300 -0.015 0.000 1.161 78 M CA -2.502 52.802 55.300 0.007 0.000 1.126 78 M CB 0.664 33.271 32.600 0.013 0.000 1.522 78 M HN 0.152 nan 8.290 nan 0.000 0.461 79 P HA 0.162 nan 4.420 nan 0.000 0.271 79 P C -0.664 176.616 177.300 -0.033 0.000 1.218 79 P CA 0.187 63.274 63.100 -0.023 0.000 0.780 79 P CB 1.314 33.019 31.700 0.009 0.000 0.901 80 E N 1.060 121.215 120.200 -0.074 0.000 2.756 80 E HA 0.077 4.427 4.350 0.000 0.000 0.192 80 E C -0.264 176.343 176.600 0.011 0.000 1.022 80 E CA 0.160 56.535 56.400 -0.041 0.000 1.224 80 E CB 0.248 29.897 29.700 -0.085 0.000 1.252 80 E HN 0.644 nan 8.360 nan 0.000 0.494 81 D N -1.396 119.012 120.400 0.013 0.000 2.664 81 D HA 0.347 4.987 4.640 0.000 0.000 0.292 81 D C -0.353 176.018 176.300 0.117 0.000 1.214 81 D CA -0.821 53.236 54.000 0.095 0.000 0.932 81 D CB 1.161 42.059 40.800 0.163 0.000 1.420 81 D HN -0.222 nan 8.370 nan 0.000 0.471 82 R N -0.069 120.515 120.500 0.141 0.000 2.688 82 R HA 0.213 4.553 4.340 0.000 0.000 0.396 82 R C 0.747 177.152 176.300 0.175 0.000 1.081 82 R CA -0.170 56.032 56.100 0.169 0.000 1.093 82 R CB 0.268 30.648 30.300 0.133 0.000 1.338 82 R HN 0.719 nan 8.270 nan 0.000 0.613 83 R N -1.266 119.353 120.500 0.199 0.000 2.153 83 R HA 0.091 4.431 4.340 0.000 0.000 0.218 83 R C 0.241 176.665 176.300 0.207 0.000 1.072 83 R CA 0.741 56.945 56.100 0.173 0.000 0.990 83 R CB 0.009 30.404 30.300 0.158 0.000 0.889 83 R HN -0.075 nan 8.270 nan 0.000 0.452 84 F N 2.247 122.250 119.950 0.089 0.000 2.390 84 F HA 0.486 5.013 4.527 0.000 0.000 0.361 84 F C 0.193 176.033 175.800 0.067 0.000 1.124 84 F CA -0.989 57.032 58.000 0.035 0.000 1.149 84 F CB 1.127 40.140 39.000 0.022 0.000 1.160 84 F HN 0.113 nan 8.300 nan 0.000 0.501 85 G N 5.286 113.892 108.800 -0.323 0.000 2.356 85 G HA2 0.339 4.299 3.960 0.000 0.000 0.298 85 G HA3 0.339 4.299 3.960 0.000 0.000 0.298 85 G C -1.730 172.964 174.900 -0.343 0.000 1.145 85 G CA -0.216 44.767 45.100 -0.194 0.000 0.850 85 G HN 0.568 nan 8.290 nan 0.000 0.487 86 Y N 0.312 120.572 120.300 -0.066 0.000 2.496 86 Y HA 0.587 5.137 4.550 0.000 0.000 0.331 86 Y C 0.489 176.351 175.900 -0.064 0.000 1.140 86 Y CA -0.462 57.639 58.100 0.002 0.000 1.166 86 Y CB 2.563 41.174 38.460 0.253 0.000 1.249 86 Y HN 0.691 nan 8.280 nan 0.000 0.479 87 A N 3.590 126.507 122.820 0.162 0.000 2.310 87 A HA 0.594 4.914 4.320 0.000 0.000 0.304 87 A C -1.357 176.307 177.584 0.133 0.000 1.231 87 A CA -0.599 51.475 52.037 0.062 0.000 0.799 87 A CB 0.021 19.008 19.000 -0.021 0.000 1.162 87 A HN 0.513 nan 8.150 nan 0.000 0.486 88 I N 3.284 123.885 120.570 0.052 0.000 2.352 88 I HA 0.212 4.382 4.170 0.000 0.000 0.290 88 I C -0.078 176.017 176.117 -0.036 0.000 1.036 88 I CA -0.324 60.983 61.300 0.012 0.000 1.336 88 I CB 0.948 38.886 38.000 -0.103 0.000 1.407 88 I HN 0.270 nan 8.210 nan 0.000 0.497 89 V N 5.096 124.981 119.914 -0.049 0.000 2.328 89 V HA 0.716 4.836 4.120 0.000 0.000 0.278 89 V C 0.551 176.559 176.094 -0.143 0.000 1.021 89 V CA -0.481 61.750 62.300 -0.116 0.000 0.838 89 V CB 0.818 32.534 31.823 -0.179 0.000 0.999 89 V HN 1.075 nan 8.190 nan 0.000 0.447 90 G N 5.063 113.803 108.800 -0.102 0.000 2.860 90 G HA2 -0.140 3.820 3.960 0.000 0.000 0.547 90 G HA3 -0.140 3.820 3.960 0.000 0.000 0.547 90 G C -0.600 174.256 174.900 -0.073 0.000 1.103 90 G CA -0.860 44.201 45.100 -0.064 0.000 1.126 90 G HN 0.718 nan 8.290 nan 0.000 0.490 91 L N 2.491 123.683 121.223 -0.052 0.000 2.391 91 L HA 0.467 4.807 4.340 0.000 0.000 0.249 91 L C 1.480 178.342 176.870 -0.014 0.000 1.308 91 L CA 0.296 55.104 54.840 -0.053 0.000 1.209 91 L CB -0.408 41.623 42.059 -0.046 0.000 1.401 91 L HN 0.604 nan 8.230 nan 0.000 0.416 92 G N 0.207 109.005 108.800 -0.002 0.000 2.857 92 G HA2 0.188 4.148 3.960 0.000 0.000 0.217 92 G HA3 0.188 4.148 3.960 0.000 0.000 0.217 92 G C 0.622 175.559 174.900 0.061 0.000 1.357 92 G CA -0.436 44.696 45.100 0.053 0.000 1.033 92 G HN 0.341 nan 8.290 nan 0.000 0.571 93 K N -1.637 118.833 120.400 0.116 0.000 2.026 93 K HA -0.135 4.185 4.320 0.000 0.000 0.208 93 K C 2.095 178.777 176.600 0.136 0.000 1.048 93 K CA 1.369 57.728 56.287 0.121 0.000 0.929 93 K CB -0.360 32.228 32.500 0.147 0.000 0.713 93 K HN 0.417 nan 8.250 nan 0.000 0.439 94 Y N 0.779 121.091 120.300 0.020 0.000 2.220 94 Y HA -0.055 4.496 4.550 0.000 0.000 0.291 94 Y C 1.949 177.767 175.900 -0.137 0.000 1.129 94 Y CA 1.008 59.084 58.100 -0.040 0.000 1.161 94 Y CB -0.567 37.902 38.460 0.014 0.000 0.997 94 Y HN 0.154 nan 8.280 nan 0.000 0.522 95 A N 0.312 123.037 122.820 -0.158 0.000 1.865 95 A HA -0.167 4.153 4.320 0.000 0.000 0.217 95 A C 2.274 179.697 177.584 -0.269 0.000 1.191 95 A CA 2.046 53.903 52.037 -0.299 0.000 0.623 95 A CB -1.144 17.730 19.000 -0.210 0.000 0.826 95 A HN 0.497 nan 8.150 nan 0.000 0.444 96 L N -1.206 119.929 121.223 -0.147 0.000 2.240 96 L HA -0.086 4.254 4.340 0.000 0.000 0.211 96 L C 2.044 178.864 176.870 -0.082 0.000 1.106 96 L CA 1.277 56.065 54.840 -0.087 0.000 0.793 96 L CB -0.526 41.524 42.059 -0.015 0.000 0.927 96 L HN 0.425 nan 8.230 nan 0.000 0.446 97 N N -1.353 117.275 118.700 -0.120 0.000 2.336 97 N HA -0.087 4.653 4.740 0.000 0.000 0.177 97 N C 1.787 177.126 175.510 -0.286 0.000 1.018 97 N CA 0.654 53.634 53.050 -0.116 0.000 0.878 97 N CB 0.276 38.746 38.487 -0.029 0.000 0.997 97 N HN 0.211 nan 8.380 nan 0.000 0.433 98 Q N -0.371 119.102 119.800 -0.545 0.000 2.548 98 Q HA 0.223 4.563 4.340 0.000 0.000 0.230 98 Q C 1.763 177.234 176.000 -0.881 0.000 0.899 98 Q CA 0.266 55.492 55.803 -0.961 0.000 0.936 98 Q CB 0.187 28.043 28.738 -1.471 0.000 1.114 98 Q HN 0.221 nan 8.270 nan 0.000 0.606 99 I N 1.640 121.721 120.570 -0.815 0.000 2.133 99 I HA -0.165 4.005 4.170 0.000 0.000 0.238 99 I C 2.551 178.550 176.117 -0.197 0.000 1.074 99 I CA 1.138 62.138 61.300 -0.499 0.000 1.342 99 I CB -1.293 36.386 38.000 -0.535 0.000 1.053 99 I HN 0.108 nan 8.210 nan 0.000 0.404 100 L N 0.535 121.621 121.223 -0.228 0.000 2.012 100 L HA -0.173 4.167 4.340 0.000 0.000 0.210 100 L C -0.165 176.676 176.870 -0.049 0.000 1.073 100 L CA 1.790 56.470 54.840 -0.268 0.000 0.748 100 L CB -2.219 39.386 42.059 -0.758 0.000 0.891 100 L HN 0.185 nan 8.230 nan 0.000 0.431 101 P HA -0.087 nan 4.420 nan 0.000 0.223 101 P C 1.457 178.791 177.300 0.058 0.000 1.151 101 P CA 1.323 64.488 63.100 0.109 0.000 0.787 101 P CB -0.111 31.601 31.700 0.020 0.000 0.788 102 G N -1.946 106.827 108.800 -0.046 0.000 2.598 102 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 102 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 102 G C 1.073 175.946 174.900 -0.046 0.000 1.131 102 G CA 0.016 45.086 45.100 -0.049 0.000 0.785 102 G HN 0.173 nan 8.290 nan 0.000 0.539 103 F N 1.626 121.561 119.950 -0.025 0.000 2.259 103 F HA 0.098 4.625 4.527 0.000 0.000 0.298 103 F C 2.915 178.744 175.800 0.049 0.000 1.088 103 F CA 0.774 58.777 58.000 0.006 0.000 1.358 103 F CB -0.030 38.960 39.000 -0.018 0.000 1.040 103 F HN 0.221 nan 8.300 nan 0.000 0.505 104 A N 0.144 123.103 122.820 0.232 0.000 1.917 104 A HA -0.201 4.120 4.320 0.000 0.000 0.219 104 A C 2.433 180.080 177.584 0.105 0.000 1.182 104 A CA 1.955 54.089 52.037 0.161 0.000 0.633 104 A CB -1.604 17.475 19.000 0.131 0.000 0.819 104 A HN 0.392 nan 8.150 nan 0.000 0.448 105 G N -1.840 107.008 108.800 0.080 0.000 2.920 105 G HA2 0.192 4.152 3.960 0.000 0.000 0.208 105 G HA3 0.192 4.152 3.960 0.000 0.000 0.208 105 G C 0.458 175.371 174.900 0.022 0.000 1.159 105 G CA 0.432 45.563 45.100 0.052 0.000 0.784 105 G HN 0.488 nan 8.290 nan 0.000 0.535 106 C N 0.290 119.601 119.300 0.019 0.000 2.657 106 C HA 0.239 4.699 4.460 0.000 0.000 0.404 106 C C 1.577 176.547 174.990 -0.034 0.000 1.291 106 C CA -0.156 58.856 59.018 -0.011 0.000 2.218 106 C CB 1.040 28.785 27.740 0.008 0.000 2.687 106 C HN 0.573 nan 8.230 nan 0.000 0.634 107 Q N -0.049 119.669 119.800 -0.137 0.000 2.319 107 Q HA 0.113 4.453 4.340 0.000 0.000 0.209 107 Q C 0.371 176.004 176.000 -0.612 0.000 0.884 107 Q CA 0.707 56.294 55.803 -0.361 0.000 0.938 107 Q CB 0.394 28.845 28.738 -0.480 0.000 1.098 107 Q HN 0.795 nan 8.270 nan 0.000 0.517 108 H N -1.484 117.636 119.070 0.084 0.000 3.566 108 H HA 0.322 4.878 4.556 0.000 0.000 0.259 108 H C -0.297 175.157 175.328 0.210 0.000 1.184 108 H CA -0.053 56.059 56.048 0.108 0.000 1.107 108 H CB 1.144 30.931 29.762 0.042 0.000 1.726 108 H HN -0.070 nan 8.280 nan 0.000 0.743 109 S N 1.552 117.453 115.700 0.336 0.000 2.566 109 S HA 0.742 5.212 4.470 0.000 0.000 0.298 109 S C 0.157 175.096 174.600 0.565 0.000 1.083 109 S CA -0.970 57.544 58.200 0.523 0.000 0.978 109 S CB 2.872 66.430 63.200 0.596 0.000 1.073 109 S HN 0.468 nan 8.310 nan 0.000 0.491 110 R N 0.163 121.016 120.500 0.589 0.000 2.799 110 R HA 0.659 4.999 4.340 0.000 0.000 0.270 110 R C -1.747 174.546 176.300 -0.012 0.000 1.010 110 R CA -0.958 55.326 56.100 0.305 0.000 0.916 110 R CB 0.717 31.114 30.300 0.161 0.000 1.228 110 R HN 0.541 nan 8.270 nan 0.000 0.469 111 I N 1.912 122.238 120.570 -0.407 0.000 2.312 111 I HA 0.142 4.312 4.170 0.000 0.000 0.291 111 I C 0.624 176.634 176.117 -0.179 0.000 1.031 111 I CA -0.157 60.841 61.300 -0.504 0.000 1.293 111 I CB 1.656 39.256 38.000 -0.667 0.000 1.403 111 I HN 0.845 nan 8.210 nan 0.000 0.484 112 E N 5.178 125.319 120.200 -0.099 0.000 2.244 112 E HA 0.320 4.670 4.350 0.000 0.000 0.196 112 E C 0.091 176.678 176.600 -0.023 0.000 0.939 112 E CA 0.409 56.780 56.400 -0.048 0.000 0.884 112 E CB 0.611 30.282 29.700 -0.047 0.000 0.850 112 E HN 0.713 nan 8.360 nan 0.000 0.481 113 A N -0.376 122.429 122.820 -0.026 0.000 2.593 113 A HA 0.719 5.039 4.320 0.000 0.000 0.290 113 A C -1.625 175.958 177.584 -0.001 0.000 1.126 113 A CA -0.750 51.303 52.037 0.027 0.000 0.695 113 A CB 1.017 20.059 19.000 0.070 0.000 1.290 113 A HN 0.097 nan 8.150 nan 0.000 0.414 114 L N 0.110 121.362 121.223 0.048 0.000 2.401 114 L HA 0.694 5.034 4.340 0.000 0.000 0.266 114 L C -1.249 175.649 176.870 0.047 0.000 0.991 114 L CA -1.049 53.795 54.840 0.006 0.000 0.818 114 L CB 2.274 44.321 42.059 -0.019 0.000 1.321 114 L HN 0.420 nan 8.230 nan 0.000 0.413 115 V N 1.322 121.222 119.914 -0.025 0.000 2.409 115 V HA 0.605 4.725 4.120 0.000 0.000 0.290 115 V C -0.378 175.561 176.094 -0.258 0.000 1.017 115 V CA -0.275 61.977 62.300 -0.080 0.000 0.841 115 V CB 1.551 33.349 31.823 -0.041 0.000 1.003 115 V HN 0.798 nan 8.190 nan 0.000 0.426 116 S N 2.986 118.474 115.700 -0.353 0.000 2.556 116 S HA 0.695 5.165 4.470 0.000 0.000 0.271 116 S C 0.730 175.043 174.600 -0.477 0.000 1.135 116 S CA 0.242 58.215 58.200 -0.378 0.000 0.858 116 S CB 2.093 65.205 63.200 -0.147 0.000 1.114 116 S HN 0.898 nan 8.310 nan 0.000 0.468 117 G N 1.737 110.371 108.800 -0.276 0.000 3.088 117 G HA2 0.137 4.097 3.960 0.000 0.000 0.217 117 G HA3 0.137 4.097 3.960 0.000 0.000 0.217 117 G C 0.180 175.085 174.900 0.009 0.000 1.159 117 G CA -0.194 44.878 45.100 -0.048 0.000 0.760 117 G HN 0.570 nan 8.290 nan 0.000 0.550 118 N N 0.992 119.682 118.700 -0.017 0.000 2.800 118 N HA 0.395 5.135 4.740 0.000 0.000 0.240 118 N C 1.379 176.878 175.510 -0.018 0.000 1.096 118 N CA 0.144 53.194 53.050 -0.001 0.000 0.877 118 N CB 1.219 39.713 38.487 0.012 0.000 1.138 118 N HN -0.018 nan 8.380 nan 0.000 0.509 119 A N 2.936 125.745 122.820 -0.019 0.000 1.927 119 A HA -0.209 4.111 4.320 0.000 0.000 0.220 119 A C 1.812 179.387 177.584 -0.015 0.000 1.185 119 A CA 1.692 53.715 52.037 -0.023 0.000 0.639 119 A CB -0.279 18.710 19.000 -0.018 0.000 0.820 119 A HN 0.735 nan 8.150 nan 0.000 0.451 120 E N -0.842 119.353 120.200 -0.008 0.000 2.106 120 E HA -0.154 4.196 4.350 0.000 0.000 0.192 120 E C 2.137 178.736 176.600 -0.002 0.000 0.984 120 E CA 1.191 57.589 56.400 -0.004 0.000 0.806 120 E CB -0.086 29.613 29.700 -0.001 0.000 0.750 120 E HN 0.659 nan 8.360 nan 0.000 0.458 121 K N 0.801 121.200 120.400 -0.001 0.000 2.025 121 K HA -0.088 4.232 4.320 0.000 0.000 0.207 121 K C 2.156 178.756 176.600 0.000 0.000 1.049 121 K CA 1.102 57.391 56.287 0.003 0.000 0.933 121 K CB -0.096 32.407 32.500 0.005 0.000 0.714 121 K HN 0.088 nan 8.250 nan 0.000 0.438 122 A N 1.803 124.616 122.820 -0.011 0.000 1.978 122 A HA -0.205 4.115 4.320 0.000 0.000 0.220 122 A C 2.054 179.636 177.584 -0.003 0.000 1.170 122 A CA 1.796 53.825 52.037 -0.014 0.000 0.636 122 A CB -0.447 18.535 19.000 -0.031 0.000 0.810 122 A HN 0.406 nan 8.150 nan 0.000 0.448 123 K N -0.484 119.913 120.400 -0.005 0.000 2.057 123 K HA -0.105 4.215 4.320 0.000 0.000 0.206 123 K C 1.763 178.366 176.600 0.004 0.000 1.050 123 K CA 1.411 57.696 56.287 -0.003 0.000 0.935 123 K CB -0.203 32.293 32.500 -0.008 0.000 0.715 123 K HN 0.365 nan 8.250 nan 0.000 0.439 124 I N 1.153 121.727 120.570 0.007 0.000 2.202 124 I HA -0.213 3.957 4.170 0.000 0.000 0.242 124 I C 2.379 178.512 176.117 0.027 0.000 1.091 124 I CA 1.018 62.324 61.300 0.010 0.000 1.368 124 I CB -0.988 37.018 38.000 0.009 0.000 1.058 124 I HN 0.017 nan 8.210 nan 0.000 0.410 125 V N 1.462 121.404 119.914 0.048 0.000 2.343 125 V HA -0.232 3.888 4.120 0.000 0.000 0.247 125 V C 2.862 179.040 176.094 0.141 0.000 1.051 125 V CA 1.641 64.009 62.300 0.112 0.000 1.036 125 V CB -1.234 30.639 31.823 0.083 0.000 0.654 125 V HN 0.440 nan 8.190 nan 0.000 0.451 126 A N 0.289 123.151 122.820 0.070 0.000 1.883 126 A HA -0.192 4.128 4.320 0.000 0.000 0.217 126 A C 2.435 180.051 177.584 0.054 0.000 1.186 126 A CA 2.360 54.432 52.037 0.059 0.000 0.624 126 A CB -0.856 18.158 19.000 0.023 0.000 0.822 126 A HN 0.593 nan 8.150 nan 0.000 0.444 127 A N -0.219 122.615 122.820 0.024 0.000 1.930 127 A HA -0.149 4.171 4.320 0.000 0.000 0.217 127 A C 1.858 179.420 177.584 -0.036 0.000 1.175 127 A CA 1.570 53.604 52.037 -0.004 0.000 0.627 127 A CB -0.512 18.480 19.000 -0.013 0.000 0.815 127 A HN 0.669 nan 8.150 nan 0.000 0.443 128 E N -1.864 118.303 120.200 -0.056 0.000 2.204 128 E HA -0.141 4.209 4.350 0.000 0.000 0.194 128 E C 0.557 176.912 176.600 -0.408 0.000 0.989 128 E CA 1.067 57.334 56.400 -0.222 0.000 0.824 128 E CB -0.156 29.386 29.700 -0.264 0.000 0.756 128 E HN 0.839 nan 8.360 nan 0.000 0.477 129 Y N -0.500 119.778 120.300 -0.038 0.000 2.584 129 Y HA 0.288 4.838 4.550 0.000 0.000 0.254 129 Y C 1.224 177.098 175.900 -0.044 0.000 1.177 129 Y CA 0.069 58.141 58.100 -0.047 0.000 1.216 129 Y CB 1.264 39.679 38.460 -0.075 0.000 1.172 129 Y HN 0.035 nan 8.280 nan 0.000 0.529 130 G N 0.954 109.782 108.800 0.047 0.000 2.249 130 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 130 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 130 G C -0.267 174.653 174.900 0.032 0.000 1.036 130 G CA 0.309 45.425 45.100 0.028 0.000 0.824 130 G HN 0.134 nan 8.290 nan 0.000 0.504 131 V N 0.743 120.681 119.914 0.041 0.000 2.432 131 V HA 0.319 4.439 4.120 0.000 0.000 0.275 131 V C 0.782 176.884 176.094 0.014 0.000 1.043 131 V CA -0.704 61.609 62.300 0.021 0.000 0.925 131 V CB 1.657 33.490 31.823 0.017 0.000 0.985 131 V HN 0.454 nan 8.190 nan 0.000 0.466 132 D N 7.054 127.460 120.400 0.009 0.000 2.520 132 D HA 0.023 4.663 4.640 0.000 0.000 0.243 132 D C -1.458 174.841 176.300 -0.002 0.000 1.160 132 D CA -1.360 52.642 54.000 0.003 0.000 0.877 132 D CB 1.583 42.385 40.800 0.002 0.000 1.150 132 D HN 0.241 nan 8.370 nan 0.000 0.494 133 P HA -0.146 nan 4.420 nan 0.000 0.217 133 P C 0.902 178.180 177.300 -0.038 0.000 1.148 133 P CA 1.263 64.351 63.100 -0.019 0.000 0.834 133 P CB 0.151 31.839 31.700 -0.021 0.000 0.783 134 R N -1.076 119.399 120.500 -0.042 0.000 2.316 134 R HA 0.002 4.342 4.340 0.000 0.000 0.202 134 R C 1.106 177.349 176.300 -0.096 0.000 1.029 134 R CA 0.708 56.763 56.100 -0.074 0.000 1.018 134 R CB -0.154 30.111 30.300 -0.059 0.000 0.888 134 R HN 0.038 nan 8.270 nan 0.000 0.471 135 K N 0.488 120.872 120.400 -0.026 0.000 2.493 135 K HA 0.254 4.574 4.320 0.000 0.000 0.207 135 K C -0.488 176.197 176.600 0.140 0.000 1.033 135 K CA 0.097 56.427 56.287 0.071 0.000 1.161 135 K CB 0.527 33.084 32.500 0.096 0.000 0.873 135 K HN 0.030 nan 8.250 nan 0.000 0.491 136 I N 1.868 122.444 120.570 0.011 0.000 2.312 136 I HA 0.216 4.386 4.170 0.000 0.000 0.290 136 I C -0.604 175.515 176.117 0.004 0.000 1.008 136 I CA -0.904 60.427 61.300 0.052 0.000 1.226 136 I CB 0.566 38.559 38.000 -0.011 0.000 1.371 136 I HN 0.001 nan 8.210 nan 0.000 0.468 137 Y N 3.965 124.245 120.300 -0.035 0.000 2.567 137 Y HA 0.428 4.978 4.550 0.000 0.000 0.333 137 Y C 0.109 175.954 175.900 -0.092 0.000 1.106 137 Y CA -1.042 57.047 58.100 -0.018 0.000 1.157 137 Y CB 1.128 39.624 38.460 0.060 0.000 1.277 137 Y HN 0.584 nan 8.280 nan 0.000 0.490 138 D N -1.972 118.481 120.400 0.087 0.000 2.553 138 D HA 0.193 4.833 4.640 0.000 0.000 0.249 138 D C -0.258 176.016 176.300 -0.043 0.000 1.062 138 D CA -0.672 53.246 54.000 -0.137 0.000 1.085 138 D CB 0.195 40.952 40.800 -0.072 0.000 1.350 138 D HN 0.385 nan 8.370 nan 0.000 0.575 139 Y N -0.502 119.899 120.300 0.169 0.000 2.574 139 Y HA 0.023 4.573 4.550 0.000 0.000 0.294 139 Y C 2.317 178.383 175.900 0.278 0.000 1.142 139 Y CA 0.720 58.974 58.100 0.257 0.000 1.314 139 Y CB -0.345 38.248 38.460 0.221 0.000 0.991 139 Y HN 0.230 nan 8.280 nan 0.000 0.555 140 S N 0.192 116.072 115.700 0.301 0.000 2.371 140 S HA -0.101 4.369 4.470 0.000 0.000 0.219 140 S C 1.604 176.334 174.600 0.217 0.000 1.040 140 S CA 1.065 59.397 58.200 0.220 0.000 0.958 140 S CB -0.329 62.957 63.200 0.143 0.000 0.860 140 S HN 0.682 nan 8.310 nan 0.000 0.487 141 N N 1.484 120.312 118.700 0.214 0.000 2.383 141 N HA 0.046 4.786 4.740 0.000 0.000 0.192 141 N C 1.042 176.759 175.510 0.345 0.000 1.141 141 N CA -0.014 53.161 53.050 0.208 0.000 0.851 141 N CB -0.790 37.770 38.487 0.121 0.000 0.976 141 N HN 0.292 nan 8.380 nan 0.000 0.465 142 F N 1.999 122.088 119.950 0.232 0.000 2.141 142 F HA -0.263 4.264 4.527 0.000 0.000 0.300 142 F C 0.700 176.554 175.800 0.091 0.000 1.079 142 F CA 1.755 59.869 58.000 0.190 0.000 1.264 142 F CB -0.494 38.665 39.000 0.265 0.000 1.011 142 F HN 0.051 nan 8.300 nan 0.000 0.487 143 D N -0.276 120.064 120.400 -0.100 0.000 2.264 143 D HA -0.135 4.505 4.640 0.000 0.000 0.208 143 D C 1.774 177.979 176.300 -0.158 0.000 0.966 143 D CA 0.929 54.783 54.000 -0.244 0.000 0.864 143 D CB -0.258 40.501 40.800 -0.069 0.000 0.933 143 D HN 0.343 nan 8.370 nan 0.000 0.499 144 K N 0.448 120.854 120.400 0.011 0.000 2.574 144 K HA -0.003 4.317 4.320 0.000 0.000 0.193 144 K C 1.763 178.424 176.600 0.101 0.000 1.035 144 K CA 0.057 56.399 56.287 0.091 0.000 0.982 144 K CB 0.000 32.602 32.500 0.170 0.000 0.795 144 K HN 0.329 nan 8.250 nan 0.000 0.491 145 I N 0.702 121.195 120.570 -0.127 0.000 2.454 145 I HA -0.260 3.910 4.170 0.000 0.000 0.254 145 I C 1.984 177.996 176.117 -0.174 0.000 1.156 145 I CA 0.798 61.919 61.300 -0.298 0.000 1.433 145 I CB -0.063 37.556 38.000 -0.634 0.000 1.082 145 I HN 0.118 nan 8.210 nan 0.000 0.432 146 A N 0.668 123.393 122.820 -0.159 0.000 2.076 146 A HA -0.217 4.103 4.320 0.000 0.000 0.220 146 A C 2.137 179.683 177.584 -0.063 0.000 1.160 146 A CA 1.479 53.448 52.037 -0.113 0.000 0.653 146 A CB -0.438 18.503 19.000 -0.098 0.000 0.801 146 A HN 0.489 nan 8.150 nan 0.000 0.455 147 K N -0.505 119.877 120.400 -0.030 0.000 2.459 147 K HA 0.000 4.320 4.320 0.000 0.000 0.193 147 K C -0.261 176.337 176.600 -0.003 0.000 1.030 147 K CA 0.407 56.689 56.287 -0.009 0.000 1.026 147 K CB 0.169 32.676 32.500 0.011 0.000 0.809 147 K HN 0.317 nan 8.250 nan 0.000 0.504 148 D N 0.687 121.082 120.400 -0.007 0.000 2.427 148 D HA 0.132 4.772 4.640 0.000 0.000 0.226 148 D C -2.149 174.126 176.300 -0.042 0.000 1.076 148 D CA -2.620 51.376 54.000 -0.007 0.000 0.849 148 D CB 1.726 42.543 40.800 0.028 0.000 1.052 148 D HN -0.200 nan 8.370 nan 0.000 0.515 149 P HA -0.024 nan 4.420 nan 0.000 0.223 149 P C 0.745 178.010 177.300 -0.058 0.000 1.151 149 P CA 0.789 63.862 63.100 -0.044 0.000 0.787 149 P CB 0.326 32.010 31.700 -0.027 0.000 0.788 150 K N -0.691 119.678 120.400 -0.051 0.000 2.486 150 K HA 0.096 4.416 4.320 0.000 0.000 0.194 150 K C 0.513 177.048 176.600 -0.108 0.000 1.033 150 K CA 0.381 56.631 56.287 -0.062 0.000 1.004 150 K CB -0.034 32.447 32.500 -0.032 0.000 0.798 150 K HN 0.268 nan 8.250 nan 0.000 0.495 151 I N 2.204 122.700 120.570 -0.124 0.000 2.310 151 I HA 0.012 4.182 4.170 0.000 0.000 0.287 151 I C 0.478 176.451 176.117 -0.240 0.000 1.073 151 I CA -0.235 60.959 61.300 -0.178 0.000 1.216 151 I CB 0.973 38.877 38.000 -0.160 0.000 1.415 151 I HN -0.002 nan 8.210 nan 0.000 0.480 152 D N 4.999 125.163 120.400 -0.392 0.000 2.213 152 D HA 0.115 4.755 4.640 0.000 0.000 0.205 152 D C 0.736 176.810 176.300 -0.376 0.000 0.961 152 D CA 0.728 54.453 54.000 -0.458 0.000 0.853 152 D CB 0.712 40.947 40.800 -0.942 0.000 0.967 152 D HN 0.579 nan 8.370 nan 0.000 0.496 153 A N 0.059 122.592 122.820 -0.477 0.000 2.602 153 A HA 0.571 4.891 4.320 0.000 0.000 0.290 153 A C -0.999 176.524 177.584 -0.100 0.000 1.114 153 A CA -0.649 51.241 52.037 -0.246 0.000 0.683 153 A CB 1.504 20.362 19.000 -0.236 0.000 1.281 153 A HN -0.036 nan 8.150 nan 0.000 0.416 154 V N -2.246 117.702 119.914 0.057 0.000 2.960 154 V HA 0.862 4.982 4.120 0.000 0.000 0.315 154 V C -1.192 175.112 176.094 0.350 0.000 1.087 154 V CA -0.788 61.629 62.300 0.195 0.000 0.982 154 V CB 1.832 33.764 31.823 0.182 0.000 1.039 154 V HN 1.237 nan 8.190 nan 0.000 0.437 155 Y N 4.112 124.535 120.300 0.206 0.000 2.363 155 Y HA 0.623 5.174 4.550 0.000 0.000 0.325 155 Y C -0.611 175.307 175.900 0.030 0.000 0.984 155 Y CA -2.402 55.787 58.100 0.148 0.000 1.248 155 Y CB 1.369 39.910 38.460 0.135 0.000 1.116 155 Y HN 0.623 nan 8.280 nan 0.000 0.470 156 I N 8.232 128.982 120.570 0.300 0.000 2.363 156 I HA 0.161 4.331 4.170 0.000 0.000 0.292 156 I C 0.395 176.467 176.117 -0.075 0.000 1.075 156 I CA 0.116 61.428 61.300 0.019 0.000 1.333 156 I CB 0.150 38.116 38.000 -0.056 0.000 1.415 156 I HN 0.575 nan 8.210 nan 0.000 0.502 157 I N 7.389 127.866 120.570 -0.155 0.000 3.158 157 I HA 0.256 4.426 4.170 0.000 0.000 0.344 157 I C 0.170 176.234 176.117 -0.089 0.000 1.459 157 I CA 0.007 61.224 61.300 -0.138 0.000 0.956 157 I CB 0.083 37.939 38.000 -0.239 0.000 1.793 157 I HN 0.339 nan 8.210 nan 0.000 0.522 158 L N 2.343 123.505 121.223 -0.101 0.000 2.376 158 L HA 0.592 4.932 4.340 0.000 0.000 0.267 158 L C -2.052 174.671 176.870 -0.245 0.000 1.035 158 L CA -1.984 52.738 54.840 -0.197 0.000 0.800 158 L CB 0.811 42.692 42.059 -0.296 0.000 1.290 158 L HN -0.031 nan 8.230 nan 0.000 0.462 159 P HA 0.050 nan 4.420 nan 0.000 0.269 159 P C -0.387 176.376 177.300 -0.894 0.000 1.215 159 P CA 0.027 62.299 63.100 -1.380 0.000 0.780 159 P CB 0.517 31.197 31.700 -1.701 0.000 0.898 160 N N 0.966 119.132 118.700 -0.889 0.000 2.049 160 N HA -0.241 4.499 4.740 0.000 0.000 0.198 160 N C 1.776 176.889 175.510 -0.661 0.000 1.030 160 N CA 1.978 54.488 53.050 -0.901 0.000 0.870 160 N CB -0.506 37.822 38.487 -0.265 0.000 1.045 160 N HN 0.552 nan 8.380 nan 0.000 0.434 161 S N 0.682 116.167 115.700 -0.360 0.000 2.469 161 S HA -0.027 4.443 4.470 0.000 0.000 0.238 161 S C 1.569 176.083 174.600 -0.144 0.000 0.998 161 S CA 0.706 58.791 58.200 -0.192 0.000 0.957 161 S CB -0.290 62.839 63.200 -0.119 0.000 0.764 161 S HN 0.292 nan 8.310 nan 0.000 0.514 162 L N -0.137 120.977 121.223 -0.182 0.000 2.640 162 L HA 0.308 4.649 4.340 0.000 0.000 0.230 162 L C 2.121 179.090 176.870 0.165 0.000 1.123 162 L CA 0.006 54.841 54.840 -0.008 0.000 0.900 162 L CB -0.514 41.489 42.059 -0.093 0.000 1.146 162 L HN 0.372 nan 8.230 nan 0.000 0.484 163 H N 0.662 119.726 119.070 -0.010 0.000 2.267 163 H HA -0.175 4.381 4.556 0.000 0.000 0.297 163 H C 2.398 177.781 175.328 0.091 0.000 1.080 163 H CA 1.068 57.135 56.048 0.032 0.000 1.278 163 H CB 0.242 30.012 29.762 0.015 0.000 1.365 163 H HN 0.421 nan 8.280 nan 0.000 0.489 164 A N 1.663 124.609 122.820 0.210 0.000 1.869 164 A HA -0.315 4.005 4.320 0.000 0.000 0.218 164 A C 2.285 179.943 177.584 0.123 0.000 1.203 164 A CA 2.285 54.411 52.037 0.148 0.000 0.638 164 A CB -0.836 18.220 19.000 0.093 0.000 0.831 164 A HN 0.747 nan 8.150 nan 0.000 0.450 165 E N -1.579 118.666 120.200 0.075 0.000 2.118 165 E HA -0.217 4.133 4.350 0.000 0.000 0.195 165 E C 1.714 178.248 176.600 -0.110 0.000 0.992 165 E CA 1.578 57.956 56.400 -0.037 0.000 0.804 165 E CB -0.487 29.137 29.700 -0.128 0.000 0.741 165 E HN 0.588 nan 8.360 nan 0.000 0.458 166 F N 1.159 121.111 119.950 0.004 0.000 2.416 166 F HA 0.202 4.729 4.527 0.000 0.000 0.296 166 F C 2.585 178.432 175.800 0.079 0.000 1.099 166 F CA 0.777 58.768 58.000 -0.014 0.000 1.427 166 F CB -0.136 38.728 39.000 -0.227 0.000 1.079 166 F HN 0.146 nan 8.300 nan 0.000 0.536 167 A N 0.392 123.327 122.820 0.193 0.000 1.898 167 A HA -0.115 4.205 4.320 0.000 0.000 0.216 167 A C 2.201 179.831 177.584 0.077 0.000 1.181 167 A CA 1.433 53.508 52.037 0.063 0.000 0.620 167 A CB -0.957 18.116 19.000 0.121 0.000 0.819 167 A HN 0.359 nan 8.150 nan 0.000 0.442 168 I N -0.966 119.719 120.570 0.193 0.000 2.252 168 I HA -0.241 3.929 4.170 0.000 0.000 0.245 168 I C 2.735 178.954 176.117 0.170 0.000 1.102 168 I CA 1.232 62.676 61.300 0.239 0.000 1.385 168 I CB -0.314 37.774 38.000 0.147 0.000 1.064 168 I HN 0.276 nan 8.210 nan 0.000 0.414 169 R N 0.692 121.268 120.500 0.127 0.000 2.115 169 R HA -0.081 4.259 4.340 0.000 0.000 0.230 169 R C 2.451 178.807 176.300 0.092 0.000 1.111 169 R CA 1.309 57.483 56.100 0.124 0.000 0.976 169 R CB -0.373 30.043 30.300 0.193 0.000 0.870 169 R HN 0.353 nan 8.270 nan 0.000 0.445 170 A N 0.678 123.580 122.820 0.137 0.000 1.898 170 A HA -0.136 4.184 4.320 0.000 0.000 0.216 170 A C 1.789 179.307 177.584 -0.111 0.000 1.181 170 A CA 1.116 53.125 52.037 -0.047 0.000 0.620 170 A CB -0.513 18.468 19.000 -0.032 0.000 0.819 170 A HN 0.162 nan 8.150 nan 0.000 0.442 171 F N 0.458 120.427 119.950 0.032 0.000 2.134 171 F HA -0.094 4.433 4.527 0.000 0.000 0.299 171 F C 2.227 178.005 175.800 -0.038 0.000 1.097 171 F CA 1.611 59.606 58.000 -0.009 0.000 1.264 171 F CB -0.357 38.651 39.000 0.014 0.000 1.001 171 F HN 0.154 nan 8.300 nan 0.000 0.479 172 K N -0.289 120.205 120.400 0.156 0.000 2.280 172 K HA -0.025 4.295 4.320 0.000 0.000 0.202 172 K C 1.889 178.489 176.600 -0.001 0.000 1.047 172 K CA 0.959 57.283 56.287 0.061 0.000 0.942 172 K CB -0.325 32.198 32.500 0.039 0.000 0.739 172 K HN 0.200 nan 8.250 nan 0.000 0.457 173 A N 0.584 123.378 122.820 -0.044 0.000 2.251 173 A HA 0.204 4.524 4.320 0.000 0.000 0.209 173 A C 1.236 178.764 177.584 -0.094 0.000 1.187 173 A CA 0.613 52.582 52.037 -0.113 0.000 0.823 173 A CB -0.283 18.574 19.000 -0.238 0.000 0.846 173 A HN 0.365 nan 8.150 nan 0.000 0.486 174 G N -0.249 108.526 108.800 -0.042 0.000 2.198 174 G HA2 -0.220 3.741 3.960 0.000 0.000 0.257 174 G HA3 -0.220 3.741 3.960 0.000 0.000 0.257 174 G C -0.092 174.740 174.900 -0.113 0.000 1.042 174 G CA 0.509 45.578 45.100 -0.053 0.000 0.791 174 G HN 0.419 nan 8.290 nan 0.000 0.502 175 K N -0.162 120.167 120.400 -0.118 0.000 2.208 175 K HA 0.566 4.886 4.320 0.000 0.000 0.247 175 K C 0.229 176.729 176.600 -0.166 0.000 0.953 175 K CA -0.938 55.242 56.287 -0.178 0.000 0.837 175 K CB 1.113 33.507 32.500 -0.177 0.000 1.131 175 K HN 0.427 nan 8.250 nan 0.000 0.431 176 H N -0.705 118.365 119.070 0.000 0.000 2.603 176 H HA 0.315 4.871 4.556 0.000 0.000 0.370 176 H C -0.290 174.996 175.328 -0.070 0.000 1.225 176 H CA -0.231 55.873 56.048 0.093 0.000 1.410 176 H CB 0.875 30.738 29.762 0.168 0.000 1.495 176 H HN 0.035 nan 8.280 nan 0.000 0.602 177 V N 2.463 122.429 119.914 0.086 0.000 2.525 177 V HA 0.148 4.268 4.120 0.000 0.000 0.299 177 V C -0.606 175.537 176.094 0.082 0.000 1.034 177 V CA -0.730 61.534 62.300 -0.059 0.000 0.863 177 V CB 1.477 33.029 31.823 -0.453 0.000 0.999 177 V HN 0.619 nan 8.190 nan 0.000 0.423 178 M N 5.930 125.576 119.600 0.077 0.000 2.061 178 M HA 0.601 5.081 4.480 0.000 0.000 0.346 178 M C -0.860 175.436 176.300 -0.007 0.000 1.112 178 M CA 0.215 55.485 55.300 -0.050 0.000 1.021 178 M CB 0.770 33.211 32.600 -0.266 0.000 1.530 178 M HN 0.778 nan 8.290 nan 0.000 0.437 179 C N 5.250 124.549 119.300 -0.002 0.000 2.408 179 C HA 0.605 5.065 4.460 0.000 0.000 0.321 179 C C -0.028 174.932 174.990 -0.051 0.000 1.245 179 C CA -0.625 58.386 59.018 -0.013 0.000 1.523 179 C CB 1.201 28.913 27.740 -0.047 0.000 2.178 179 C HN 0.874 nan 8.230 nan 0.000 0.488 180 E N 2.657 122.799 120.200 -0.096 0.000 2.409 180 E HA 0.231 4.581 4.350 0.000 0.000 0.257 180 E C -0.228 176.298 176.600 -0.123 0.000 1.150 180 E CA 0.168 56.534 56.400 -0.057 0.000 0.942 180 E CB 0.817 30.521 29.700 0.007 0.000 0.979 180 E HN 0.726 nan 8.360 nan 0.000 0.447 181 K N 1.419 121.744 120.400 -0.124 0.000 2.098 181 K HA 0.442 4.762 4.320 0.000 0.000 0.261 181 K C -2.430 174.218 176.600 0.080 0.000 0.987 181 K CA -1.892 54.308 56.287 -0.145 0.000 0.916 181 K CB -0.412 31.794 32.500 -0.490 0.000 1.039 181 K HN 0.104 nan 8.250 nan 0.000 0.455 182 P HA 0.011 nan 4.420 nan 0.000 0.274 182 P C 0.467 177.858 177.300 0.152 0.000 1.231 182 P CA -0.502 62.630 63.100 0.053 0.000 0.790 182 P CB 0.950 32.680 31.700 0.050 0.000 0.951 183 M N 1.866 121.530 119.600 0.105 0.000 2.151 183 M HA -0.196 4.285 4.480 0.000 0.000 0.256 183 M C 0.568 177.014 176.300 0.243 0.000 1.072 183 M CA 2.600 57.996 55.300 0.161 0.000 1.090 183 M CB -0.322 32.347 32.600 0.114 0.000 1.294 183 M HN 0.588 nan 8.290 nan 0.000 0.415 184 A N -2.090 120.801 122.820 0.119 0.000 2.529 184 A HA 0.480 4.800 4.320 0.000 0.000 0.296 184 A C 0.354 177.942 177.584 0.007 0.000 1.205 184 A CA -0.009 52.060 52.037 0.053 0.000 0.671 184 A CB 0.268 19.307 19.000 0.065 0.000 1.301 184 A HN 0.399 nan 8.150 nan 0.000 0.450 185 T N -1.647 112.899 114.554 -0.012 0.000 3.105 185 T HA 0.461 4.811 4.350 0.000 0.000 0.253 185 T C 0.363 175.072 174.700 0.015 0.000 1.047 185 T CA 0.737 62.840 62.100 0.004 0.000 0.944 185 T CB -0.816 68.047 68.868 -0.009 0.000 1.016 185 T HN 1.861 nan 8.240 nan 0.000 0.544 186 S N -0.616 115.089 115.700 0.009 0.000 2.537 186 S HA 0.527 4.997 4.470 0.000 0.000 0.270 186 S C 0.634 175.228 174.600 -0.010 0.000 1.142 186 S CA -0.632 57.569 58.200 0.001 0.000 0.870 186 S CB 1.647 64.847 63.200 -0.001 0.000 1.112 186 S HN -0.111 nan 8.310 nan 0.000 0.466 187 V N 2.192 122.087 119.914 -0.032 0.000 2.343 187 V HA -0.108 4.013 4.120 0.000 0.000 0.247 187 V C 3.061 179.129 176.094 -0.043 0.000 1.051 187 V CA 2.495 64.760 62.300 -0.059 0.000 1.036 187 V CB -1.606 30.150 31.823 -0.110 0.000 0.654 187 V HN 1.057 nan 8.190 nan 0.000 0.451 188 A N 0.059 122.858 122.820 -0.034 0.000 1.917 188 A HA -0.305 4.015 4.320 0.000 0.000 0.219 188 A C 1.987 179.568 177.584 -0.005 0.000 1.182 188 A CA 2.300 54.324 52.037 -0.022 0.000 0.633 188 A CB -0.706 18.283 19.000 -0.018 0.000 0.819 188 A HN 0.538 nan 8.150 nan 0.000 0.448 189 D N -0.736 119.667 120.400 0.005 0.000 2.144 189 D HA -0.102 4.538 4.640 0.000 0.000 0.199 189 D C 1.997 178.322 176.300 0.041 0.000 0.984 189 D CA 1.155 55.170 54.000 0.024 0.000 0.834 189 D CB -0.598 40.218 40.800 0.027 0.000 0.955 189 D HN 0.459 nan 8.370 nan 0.000 0.465 190 C N 0.264 119.582 119.300 0.030 0.000 2.413 190 C HA -0.142 4.318 4.460 0.000 0.000 0.277 190 C C 2.687 177.700 174.990 0.039 0.000 1.228 190 C CA 0.632 59.677 59.018 0.044 0.000 1.731 190 C CB -0.814 26.937 27.740 0.019 0.000 2.042 190 C HN 0.328 nan 8.230 nan 0.000 0.468 191 Q N 0.859 120.665 119.800 0.011 0.000 2.135 191 Q HA -0.136 4.205 4.340 0.000 0.000 0.204 191 Q C 2.289 178.297 176.000 0.014 0.000 0.981 191 Q CA 1.684 57.489 55.803 0.005 0.000 0.856 191 Q CB -0.341 28.388 28.738 -0.015 0.000 0.902 191 Q HN 0.574 nan 8.270 nan 0.000 0.425 192 R N -0.850 119.664 120.500 0.023 0.000 2.096 192 R HA -0.090 4.250 4.340 0.000 0.000 0.235 192 R C 2.374 178.708 176.300 0.057 0.000 1.127 192 R CA 1.721 57.839 56.100 0.031 0.000 0.968 192 R CB -0.326 29.995 30.300 0.034 0.000 0.861 192 R HN 0.372 nan 8.270 nan 0.000 0.440 193 M N 0.174 119.830 119.600 0.094 0.000 2.117 193 M HA -0.142 4.338 4.480 0.000 0.000 0.262 193 M C 2.239 178.599 176.300 0.100 0.000 1.065 193 M CA 1.651 57.055 55.300 0.173 0.000 1.114 193 M CB -0.217 32.505 32.600 0.205 0.000 1.361 193 M HN 0.097 nan 8.290 nan 0.000 0.408 194 I N 0.130 120.729 120.570 0.048 0.000 2.226 194 I HA -0.298 3.872 4.170 0.000 0.000 0.245 194 I C 1.849 177.913 176.117 -0.089 0.000 1.100 194 I CA 1.068 62.360 61.300 -0.013 0.000 1.374 194 I CB -0.574 37.436 38.000 0.017 0.000 1.057 194 I HN 0.283 nan 8.210 nan 0.000 0.413 195 D N 1.204 121.569 120.400 -0.058 0.000 2.097 195 D HA -0.155 4.485 4.640 0.000 0.000 0.195 195 D C 2.271 178.493 176.300 -0.131 0.000 0.989 195 D CA 1.657 55.613 54.000 -0.073 0.000 0.827 195 D CB -0.207 40.572 40.800 -0.036 0.000 0.966 195 D HN 0.336 nan 8.370 nan 0.000 0.456 196 A N 1.141 123.885 122.820 -0.126 0.000 1.933 196 A HA -0.055 4.265 4.320 0.000 0.000 0.218 196 A C 2.315 179.557 177.584 -0.570 0.000 1.175 196 A CA 2.163 54.101 52.037 -0.166 0.000 0.628 196 A CB -0.614 18.421 19.000 0.059 0.000 0.814 196 A HN 0.241 nan 8.150 nan 0.000 0.444 197 A N 0.017 122.279 122.820 -0.930 0.000 1.877 197 A HA -0.174 4.146 4.320 0.000 0.000 0.216 197 A C 2.108 179.340 177.584 -0.587 0.000 1.186 197 A CA 1.827 53.015 52.037 -1.415 0.000 0.620 197 A CB -0.450 18.054 19.000 -0.828 0.000 0.822 197 A HN 0.535 nan 8.150 nan 0.000 0.443 198 K N -0.336 119.869 120.400 -0.324 0.000 2.148 198 K HA 0.002 4.322 4.320 0.000 0.000 0.204 198 K C 2.211 178.725 176.600 -0.143 0.000 1.050 198 K CA 0.958 57.141 56.287 -0.172 0.000 0.942 198 K CB -0.268 32.168 32.500 -0.107 0.000 0.724 198 K HN 0.451 nan 8.250 nan 0.000 0.446 199 A N 1.316 124.041 122.820 -0.159 0.000 1.930 199 A HA -0.030 4.290 4.320 0.000 0.000 0.217 199 A C 2.233 179.765 177.584 -0.088 0.000 1.175 199 A CA 1.659 53.636 52.037 -0.100 0.000 0.627 199 A CB -0.398 18.555 19.000 -0.078 0.000 0.815 199 A HN 0.302 nan 8.150 nan 0.000 0.443 200 A N -1.420 121.325 122.820 -0.124 0.000 2.218 200 A HA 0.176 4.496 4.320 0.000 0.000 0.209 200 A C 0.893 178.441 177.584 -0.059 0.000 1.168 200 A CA 0.693 52.693 52.037 -0.061 0.000 0.804 200 A CB -0.752 18.257 19.000 0.014 0.000 0.834 200 A HN 0.738 nan 8.150 nan 0.000 0.482 201 N N -0.915 117.734 118.700 -0.085 0.000 2.738 201 N HA -0.139 4.601 4.740 0.000 0.000 0.249 201 N C -1.036 174.473 175.510 -0.001 0.000 1.047 201 N CA 0.433 53.458 53.050 -0.040 0.000 0.707 201 N CB -0.462 38.014 38.487 -0.018 0.000 0.937 201 N HN 0.277 nan 8.380 nan 0.000 0.545 202 K N 0.954 121.352 120.400 -0.004 0.000 2.395 202 K HA 0.406 4.726 4.320 0.000 0.000 0.247 202 K C -0.333 176.450 176.600 0.305 0.000 0.973 202 K CA -0.662 55.709 56.287 0.141 0.000 0.828 202 K CB 1.432 34.011 32.500 0.132 0.000 1.272 202 K HN 0.055 nan 8.250 nan 0.000 0.439 203 K N 0.714 121.472 120.400 0.598 0.000 2.237 203 K HA 0.327 4.647 4.320 0.000 0.000 0.270 203 K C -0.480 176.406 176.600 0.476 0.000 1.015 203 K CA -0.467 56.057 56.287 0.395 0.000 0.949 203 K CB 0.340 32.985 32.500 0.243 0.000 0.976 203 K HN 0.247 nan 8.250 nan 0.000 0.472 204 L N 3.599 125.034 121.223 0.354 0.000 2.372 204 L HA 0.506 4.846 4.340 0.000 0.000 0.274 204 L C -1.417 175.603 176.870 0.250 0.000 0.988 204 L CA -0.220 54.857 54.840 0.394 0.000 0.833 204 L CB 1.227 43.518 42.059 0.387 0.000 1.236 204 L HN 0.712 nan 8.230 nan 0.000 0.410 205 M N 5.358 125.080 119.600 0.204 0.000 2.326 205 M HA 0.560 5.040 4.480 0.000 0.000 0.306 205 M C -1.453 174.915 176.300 0.113 0.000 1.054 205 M CA -0.648 54.753 55.300 0.168 0.000 0.922 205 M CB 1.493 34.178 32.600 0.140 0.000 1.632 205 M HN 0.409 nan 8.290 nan 0.000 0.436 206 I N 3.150 123.805 120.570 0.143 0.000 2.440 206 I HA 0.293 4.463 4.170 0.000 0.000 0.294 206 I C 1.192 177.290 176.117 -0.031 0.000 0.995 206 I CA -0.427 60.893 61.300 0.034 0.000 1.306 206 I CB 1.087 39.119 38.000 0.054 0.000 1.407 206 I HN 0.916 nan 8.210 nan 0.000 0.501 207 G N 5.893 114.615 108.800 -0.129 0.000 3.090 207 G HA2 -0.006 3.954 3.960 0.000 0.000 0.259 207 G HA3 -0.006 3.954 3.960 0.000 0.000 0.259 207 G C -0.323 174.506 174.900 -0.119 0.000 0.797 207 G CA -0.056 45.016 45.100 -0.046 0.000 2.032 207 G HN 0.454 nan 8.290 nan 0.000 0.614 208 Y N 1.029 121.334 120.300 0.007 0.000 2.714 208 Y HA 0.150 4.700 4.550 0.000 0.000 0.333 208 Y C 2.106 178.002 175.900 -0.005 0.000 1.220 208 Y CA -1.089 56.907 58.100 -0.175 0.000 1.513 208 Y CB 0.325 38.319 38.460 -0.777 0.000 1.435 208 Y HN 0.569 nan 8.280 nan 0.000 0.489 209 R N -1.237 119.415 120.500 0.254 0.000 2.117 209 R HA -0.194 4.146 4.340 0.000 0.000 0.243 209 R C 1.419 177.833 176.300 0.191 0.000 1.143 209 R CA 1.987 58.230 56.100 0.238 0.000 0.968 209 R CB -1.279 29.089 30.300 0.114 0.000 0.863 209 R HN 0.505 nan 8.270 nan 0.000 0.444 210 C N 0.925 120.346 119.300 0.202 0.000 2.409 210 C HA -0.032 4.428 4.460 0.000 0.000 0.288 210 C C 1.849 176.837 174.990 -0.003 0.000 1.395 210 C CA 0.529 59.644 59.018 0.161 0.000 1.792 210 C CB -1.558 26.410 27.740 0.380 0.000 1.847 210 C HN 0.557 nan 8.230 nan 0.000 0.534 211 H N -2.478 116.427 119.070 -0.276 0.000 2.547 211 H HA -0.004 4.552 4.556 0.000 0.000 0.266 211 H C 0.314 174.983 175.328 -1.098 0.000 0.988 211 H CA 0.653 56.238 56.048 -0.772 0.000 1.147 211 H CB 0.165 29.383 29.762 -0.907 0.000 1.365 211 H HN 0.613 nan 8.280 nan 0.000 0.589 212 Y N -0.593 119.692 120.300 -0.025 0.000 2.809 212 Y HA 0.139 4.689 4.550 0.000 0.000 0.251 212 Y C -0.416 175.442 175.900 -0.069 0.000 1.136 212 Y CA -0.856 57.206 58.100 -0.064 0.000 1.185 212 Y CB 0.421 38.836 38.460 -0.076 0.000 1.260 212 Y HN 0.025 nan 8.280 nan 0.000 0.576 213 D N 1.031 121.435 120.400 0.006 0.000 2.232 213 D HA 0.269 4.910 4.640 0.000 0.000 0.242 213 D C -1.922 174.372 176.300 -0.011 0.000 1.093 213 D CA -2.168 51.825 54.000 -0.013 0.000 0.845 213 D CB 1.891 42.678 40.800 -0.021 0.000 1.124 213 D HN -0.131 nan 8.370 nan 0.000 0.467 214 P HA -0.224 nan 4.420 nan 0.000 0.215 214 P C 1.428 178.734 177.300 0.009 0.000 1.163 214 P CA 1.425 64.532 63.100 0.011 0.000 0.894 214 P CB 0.087 31.801 31.700 0.023 0.000 0.791 215 M N -1.503 118.106 119.600 0.015 0.000 2.159 215 M HA -0.123 4.358 4.480 0.000 0.000 0.263 215 M C 1.694 178.012 176.300 0.030 0.000 1.063 215 M CA 1.690 57.003 55.300 0.021 0.000 1.110 215 M CB -2.175 30.438 32.600 0.022 0.000 1.374 215 M HN -0.052 nan 8.290 nan 0.000 0.411 216 N N -0.119 118.599 118.700 0.030 0.000 2.188 216 N HA -0.109 4.631 4.740 0.000 0.000 0.184 216 N C 1.691 177.198 175.510 -0.004 0.000 1.018 216 N CA 0.950 54.033 53.050 0.055 0.000 0.858 216 N CB -0.020 38.495 38.487 0.046 0.000 0.989 216 N HN 0.150 nan 8.380 nan 0.000 0.426 217 R N 0.624 121.094 120.500 -0.049 0.000 2.092 217 R HA 0.092 4.432 4.340 0.000 0.000 0.231 217 R C 2.009 178.297 176.300 -0.019 0.000 1.119 217 R CA 1.020 57.081 56.100 -0.066 0.000 0.970 217 R CB -1.145 29.115 30.300 -0.066 0.000 0.864 217 R HN 0.254 nan 8.270 nan 0.000 0.440 218 A N 1.241 124.061 122.820 0.001 0.000 1.933 218 A HA -0.049 4.272 4.320 0.000 0.000 0.218 218 A C 2.379 179.975 177.584 0.021 0.000 1.175 218 A CA 1.789 53.833 52.037 0.011 0.000 0.628 218 A CB -0.557 18.453 19.000 0.016 0.000 0.814 218 A HN 0.325 nan 8.150 nan 0.000 0.444 219 A N -0.595 122.248 122.820 0.038 0.000 1.902 219 A HA -0.002 4.318 4.320 0.000 0.000 0.217 219 A C 2.217 179.833 177.584 0.054 0.000 1.181 219 A CA 1.769 53.842 52.037 0.058 0.000 0.623 219 A CB -0.907 18.157 19.000 0.106 0.000 0.818 219 A HN 0.385 nan 8.150 nan 0.000 0.443 220 V N 0.122 120.069 119.914 0.055 0.000 2.407 220 V HA -0.254 3.866 4.120 0.000 0.000 0.248 220 V C 2.524 178.627 176.094 0.014 0.000 1.055 220 V CA 2.377 64.704 62.300 0.044 0.000 1.049 220 V CB -0.618 31.218 31.823 0.022 0.000 0.662 220 V HN 0.684 nan 8.190 nan 0.000 0.455 221 K N 0.458 120.862 120.400 0.006 0.000 2.026 221 K HA -0.204 4.116 4.320 0.000 0.000 0.208 221 K C 2.168 178.769 176.600 0.001 0.000 1.048 221 K CA 1.979 58.267 56.287 0.001 0.000 0.929 221 K CB -0.274 32.226 32.500 -0.000 0.000 0.713 221 K HN 0.515 nan 8.250 nan 0.000 0.439 222 L N -0.508 120.717 121.223 0.004 0.000 2.131 222 L HA -0.060 4.280 4.340 0.000 0.000 0.210 222 L C 1.942 178.809 176.870 -0.005 0.000 1.092 222 L CA 1.520 56.360 54.840 0.001 0.000 0.759 222 L CB -0.492 41.570 42.059 0.004 0.000 0.903 222 L HN 0.124 nan 8.230 nan 0.000 0.435 223 I N -0.412 120.155 120.570 -0.005 0.000 2.202 223 I HA -0.171 3.999 4.170 0.000 0.000 0.242 223 I C 2.630 178.733 176.117 -0.022 0.000 1.091 223 I CA 0.892 62.181 61.300 -0.018 0.000 1.368 223 I CB -0.389 37.595 38.000 -0.025 0.000 1.058 223 I HN 0.278 nan 8.210 nan 0.000 0.410 224 R N 1.092 121.583 120.500 -0.015 0.000 2.193 224 R HA -0.131 4.209 4.340 0.000 0.000 0.229 224 R C 1.524 177.817 176.300 -0.012 0.000 1.110 224 R CA 0.951 57.043 56.100 -0.013 0.000 0.988 224 R CB -0.667 29.631 30.300 -0.004 0.000 0.871 224 R HN 0.536 nan 8.270 nan 0.000 0.458 225 E N 0.466 120.660 120.200 -0.010 0.000 2.494 225 E HA -0.007 4.343 4.350 0.000 0.000 0.193 225 E C 0.047 176.639 176.600 -0.013 0.000 1.074 225 E CA -0.222 56.173 56.400 -0.010 0.000 0.867 225 E CB -0.258 29.437 29.700 -0.008 0.000 0.924 225 E HN 0.323 nan 8.360 nan 0.000 0.502 226 N N 0.909 119.598 118.700 -0.017 0.000 2.741 226 N HA -0.288 4.452 4.740 0.000 0.000 0.250 226 N C 0.650 176.148 175.510 -0.019 0.000 1.115 226 N CA 0.116 53.154 53.050 -0.020 0.000 0.724 226 N CB -0.475 38.001 38.487 -0.018 0.000 1.090 226 N HN 0.293 nan 8.380 nan 0.000 0.558 227 Q N -0.475 119.314 119.800 -0.018 0.000 2.437 227 Q HA -0.061 4.279 4.340 0.000 0.000 0.210 227 Q C 1.282 177.271 176.000 -0.019 0.000 0.972 227 Q CA 0.748 56.541 55.803 -0.018 0.000 0.903 227 Q CB 0.180 28.910 28.738 -0.014 0.000 0.967 227 Q HN 0.407 nan 8.270 nan 0.000 0.486 228 L N -1.434 119.776 121.223 -0.021 0.000 2.590 228 L HA 0.238 4.578 4.340 0.000 0.000 0.227 228 L C 1.007 177.862 176.870 -0.025 0.000 1.099 228 L CA 0.983 55.809 54.840 -0.023 0.000 0.872 228 L CB 0.111 42.154 42.059 -0.028 0.000 1.088 228 L HN 0.229 nan 8.230 nan 0.000 0.479 229 G N -0.001 108.784 108.800 -0.025 0.000 2.584 229 G HA2 -0.314 3.646 3.960 0.000 0.000 0.229 229 G HA3 -0.314 3.646 3.960 0.000 0.000 0.229 229 G C 0.025 174.906 174.900 -0.031 0.000 1.320 229 G CA -0.217 44.869 45.100 -0.025 0.000 0.891 229 G HN 0.168 nan 8.290 nan 0.000 0.573 230 K N 0.421 120.804 120.400 -0.029 0.000 2.412 230 K HA 0.355 4.675 4.320 0.000 0.000 0.284 230 K C 0.745 177.319 176.600 -0.044 0.000 1.046 230 K CA -0.293 55.973 56.287 -0.035 0.000 0.999 230 K CB -0.181 32.303 32.500 -0.027 0.000 0.941 230 K HN 0.425 nan 8.250 nan 0.000 0.474 231 L N 3.630 124.816 121.223 -0.062 0.000 2.410 231 L HA 0.159 4.499 4.340 0.000 0.000 0.273 231 L C 1.320 178.145 176.870 -0.075 0.000 1.152 231 L CA 0.039 54.830 54.840 -0.081 0.000 0.855 231 L CB 1.034 43.018 42.059 -0.125 0.000 1.129 231 L HN 0.974 nan 8.230 nan 0.000 0.463 232 G N 2.878 111.640 108.800 -0.063 0.000 2.663 232 G HA2 0.254 4.215 3.960 0.000 0.000 0.200 232 G HA3 0.254 4.215 3.960 0.000 0.000 0.200 232 G C -0.229 174.652 174.900 -0.032 0.000 1.114 232 G CA 0.032 45.106 45.100 -0.043 0.000 0.861 232 G HN 0.432 nan 8.290 nan 0.000 0.702 233 M N 1.711 121.288 119.600 -0.039 0.000 2.255 233 M HA 0.615 5.095 4.480 0.000 0.000 0.275 233 M C -1.931 174.345 176.300 -0.041 0.000 1.050 233 M CA -0.542 54.752 55.300 -0.010 0.000 0.978 233 M CB 2.177 34.794 32.600 0.028 0.000 1.761 233 M HN -0.173 nan 8.290 nan 0.000 0.479 234 V N 3.703 123.576 119.914 -0.068 0.000 2.513 234 V HA 0.810 4.930 4.120 0.000 0.000 0.299 234 V C -0.330 175.640 176.094 -0.206 0.000 1.035 234 V CA -0.452 61.764 62.300 -0.140 0.000 0.889 234 V CB 2.153 33.849 31.823 -0.212 0.000 0.988 234 V HN 0.875 nan 8.190 nan 0.000 0.440 235 T N 2.883 117.283 114.554 -0.257 0.000 2.848 235 T HA 0.689 5.039 4.350 0.000 0.000 0.285 235 T C -0.186 174.360 174.700 -0.258 0.000 0.995 235 T CA -0.580 61.248 62.100 -0.453 0.000 0.970 235 T CB 1.688 70.305 68.868 -0.419 0.000 0.976 235 T HN 0.928 nan 8.240 nan 0.000 0.441 236 T N -0.141 114.237 114.554 -0.293 0.000 2.906 236 T HA 0.785 5.135 4.350 0.000 0.000 0.295 236 T C -1.839 172.823 174.700 -0.063 0.000 1.061 236 T CA -0.824 61.245 62.100 -0.053 0.000 1.000 236 T CB 2.277 71.056 68.868 -0.147 0.000 1.103 236 T HN 0.385 nan 8.240 nan 0.000 0.486 237 D N 1.629 122.101 120.400 0.120 0.000 2.966 237 D HA 0.361 5.001 4.640 0.000 0.000 0.222 237 D C -1.264 175.109 176.300 0.121 0.000 1.292 237 D CA -0.513 53.516 54.000 0.050 0.000 0.907 237 D CB 1.928 42.725 40.800 -0.005 0.000 1.621 237 D HN 0.572 nan 8.370 nan 0.000 0.557 238 N N 1.034 119.813 118.700 0.132 0.000 2.480 238 N HA 0.432 5.172 4.740 0.000 0.000 0.289 238 N C -1.230 174.333 175.510 0.088 0.000 1.073 238 N CA -0.414 52.711 53.050 0.125 0.000 0.885 238 N CB 2.132 40.764 38.487 0.241 0.000 1.421 238 N HN 0.167 nan 8.380 nan 0.000 0.503 239 S N 0.927 116.657 115.700 0.050 0.000 2.618 239 S HA 0.627 5.097 4.470 0.000 0.000 0.277 239 S C -1.549 173.089 174.600 0.063 0.000 1.138 239 S CA -0.774 57.464 58.200 0.062 0.000 0.844 239 S CB 2.865 66.093 63.200 0.046 0.000 1.127 239 S HN 0.435 nan 8.310 nan 0.000 0.474 240 D N 0.666 121.131 120.400 0.110 0.000 2.721 240 D HA 0.151 4.791 4.640 0.000 0.000 0.221 240 D C -1.228 175.149 176.300 0.129 0.000 1.208 240 D CA -0.332 53.722 54.000 0.090 0.000 0.755 240 D CB 1.897 42.736 40.800 0.064 0.000 1.732 240 D HN 0.311 nan 8.370 nan 0.000 0.490 241 V N 2.912 122.874 119.914 0.080 0.000 2.485 241 V HA 0.021 4.141 4.120 0.000 0.000 0.287 241 V C 0.928 177.038 176.094 0.027 0.000 1.022 241 V CA 0.165 62.512 62.300 0.077 0.000 1.067 241 V CB 0.432 32.284 31.823 0.048 0.000 0.967 241 V HN 0.510 nan 8.190 nan 0.000 0.479 242 M N 5.613 125.225 119.600 0.020 0.000 2.184 242 M HA 0.263 4.743 4.480 0.000 0.000 0.351 242 M C -0.382 175.842 176.300 -0.126 0.000 1.395 242 M CA 0.109 55.322 55.300 -0.146 0.000 1.117 242 M CB 0.347 32.795 32.600 -0.253 0.000 1.708 242 M HN 0.638 nan 8.290 nan 0.000 0.468 243 D N 4.246 124.559 120.400 -0.144 0.000 2.461 243 D HA 0.141 4.781 4.640 0.000 0.000 0.240 243 D C 0.566 176.780 176.300 -0.143 0.000 1.094 243 D CA -0.132 53.799 54.000 -0.116 0.000 0.868 243 D CB 1.003 41.758 40.800 -0.075 0.000 1.062 243 D HN 0.766 nan 8.370 nan 0.000 0.530 244 Q N 2.699 122.406 119.800 -0.156 0.000 2.500 244 Q HA -0.113 4.227 4.340 0.000 0.000 0.213 244 Q C 0.050 175.986 176.000 -0.106 0.000 0.974 244 Q CA 0.987 56.698 55.803 -0.153 0.000 0.918 244 Q CB -0.410 28.230 28.738 -0.163 0.000 0.980 244 Q HN 0.501 nan 8.270 nan 0.000 0.505 245 N N 0.946 119.596 118.700 -0.084 0.000 2.467 245 N HA -0.040 4.700 4.740 0.000 0.000 0.184 245 N C -0.275 175.207 175.510 -0.048 0.000 1.106 245 N CA 0.018 53.034 53.050 -0.057 0.000 0.892 245 N CB 0.222 38.682 38.487 -0.045 0.000 0.969 245 N HN 0.190 nan 8.380 nan 0.000 0.454 246 D N 0.782 121.145 120.400 -0.063 0.000 2.295 246 D HA 0.094 4.735 4.640 0.000 0.000 0.248 246 D C -1.763 174.508 176.300 -0.048 0.000 1.154 246 D CA -2.297 51.674 54.000 -0.049 0.000 0.857 246 D CB 1.525 42.288 40.800 -0.062 0.000 1.117 246 D HN -0.042 nan 8.370 nan 0.000 0.468 247 P HA -0.130 nan 4.420 nan 0.000 0.217 247 P C 0.859 178.180 177.300 0.034 0.000 1.148 247 P CA 1.432 64.543 63.100 0.018 0.000 0.828 247 P CB 0.250 31.975 31.700 0.042 0.000 0.783 248 A N -0.568 122.264 122.820 0.019 0.000 1.969 248 A HA -0.187 4.133 4.320 0.000 0.000 0.218 248 A C 2.099 179.512 177.584 -0.286 0.000 1.169 248 A CA 1.283 53.335 52.037 0.025 0.000 0.635 248 A CB -0.912 18.126 19.000 0.063 0.000 0.810 248 A HN 0.117 nan 8.150 nan 0.000 0.445 249 Q N -0.307 119.326 119.800 -0.280 0.000 2.389 249 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 249 Q C 1.870 177.616 176.000 -0.423 0.000 0.944 249 Q CA 0.903 56.453 55.803 -0.423 0.000 0.908 249 Q CB -0.313 28.242 28.738 -0.305 0.000 1.002 249 Q HN 0.811 nan 8.270 nan 0.000 0.493 250 Q N 0.070 119.716 119.800 -0.257 0.000 2.096 250 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 250 Q C 1.923 177.877 176.000 -0.077 0.000 0.982 250 Q CA 1.555 57.276 55.803 -0.136 0.000 0.850 250 Q CB -0.230 28.489 28.738 -0.032 0.000 0.901 250 Q HN 0.644 nan 8.270 nan 0.000 0.422 251 W N 0.064 121.346 121.300 -0.030 0.000 2.678 251 W HA 0.068 4.728 4.660 0.000 0.000 0.256 251 W C 1.005 177.516 176.519 -0.014 0.000 1.280 251 W CA 0.022 57.352 57.345 -0.025 0.000 1.345 251 W CB -0.327 29.116 29.460 -0.027 0.000 1.118 251 W HN 0.022 nan 8.180 nan 0.000 0.629 252 R N 1.030 121.141 120.500 -0.648 0.000 2.235 252 R HA 0.022 4.362 4.340 0.000 0.000 0.213 252 R C 2.107 178.315 176.300 -0.153 0.000 1.059 252 R CA 0.909 56.673 56.100 -0.559 0.000 0.997 252 R CB -0.226 29.595 30.300 -0.797 0.000 0.884 252 R HN 0.279 nan 8.270 nan 0.000 0.462 253 L N 0.213 121.357 121.223 -0.132 0.000 2.591 253 L HA 0.100 4.440 4.340 0.000 0.000 0.228 253 L C 0.423 177.300 176.870 0.012 0.000 1.133 253 L CA 0.133 54.942 54.840 -0.052 0.000 0.880 253 L CB 0.046 42.037 42.059 -0.114 0.000 1.033 253 L HN -0.069 nan 8.230 nan 0.000 0.450 254 R N 0.633 121.165 120.500 0.053 0.000 2.215 254 R HA 0.168 4.508 4.340 0.000 0.000 0.336 254 R C 0.809 177.164 176.300 0.092 0.000 0.996 254 R CA -0.366 55.777 56.100 0.072 0.000 0.847 254 R CB 1.517 31.873 30.300 0.094 0.000 1.127 254 R HN -0.057 nan 8.270 nan 0.000 0.465 255 R N 2.507 123.040 120.500 0.056 0.000 2.103 255 R HA -0.219 4.121 4.340 0.000 0.000 0.242 255 R C 1.652 177.981 176.300 0.048 0.000 1.142 255 R CA 2.241 58.367 56.100 0.043 0.000 0.960 255 R CB -0.154 30.149 30.300 0.005 0.000 0.858 255 R HN 0.731 nan 8.270 nan 0.000 0.439 256 E N -0.615 119.609 120.200 0.039 0.000 2.118 256 E HA -0.195 4.155 4.350 0.000 0.000 0.195 256 E C 1.718 178.337 176.600 0.031 0.000 0.992 256 E CA 1.556 57.972 56.400 0.026 0.000 0.804 256 E CB -0.069 29.641 29.700 0.016 0.000 0.741 256 E HN 0.417 nan 8.360 nan 0.000 0.458 257 L N -0.500 120.767 121.223 0.075 0.000 2.202 257 L HA 0.114 4.454 4.340 0.000 0.000 0.205 257 L C 2.381 179.344 176.870 0.156 0.000 1.083 257 L CA 0.805 55.689 54.840 0.074 0.000 0.790 257 L CB -0.060 42.085 42.059 0.143 0.000 0.942 257 L HN 0.147 nan 8.230 nan 0.000 0.452 258 A N -0.829 122.165 122.820 0.290 0.000 1.935 258 A HA 0.249 4.570 4.320 0.000 0.000 0.214 258 A C 1.965 179.665 177.584 0.194 0.000 1.178 258 A CA 1.164 53.421 52.037 0.367 0.000 0.640 258 A CB -0.451 18.730 19.000 0.302 0.000 0.825 258 A HN 0.473 nan 8.150 nan 0.000 0.447 259 G N -2.752 106.118 108.800 0.118 0.000 2.253 259 G HA2 0.223 4.183 3.960 0.000 0.000 0.251 259 G HA3 0.223 4.183 3.960 0.000 0.000 0.251 259 G C 1.016 175.975 174.900 0.098 0.000 0.998 259 G CA 0.637 45.788 45.100 0.086 0.000 0.621 259 G HN 2.135 nan 8.290 nan 0.000 0.524 260 G N -1.885 106.984 108.800 0.115 0.000 2.320 260 G HA2 0.668 4.628 3.960 0.000 0.000 0.296 260 G HA3 0.668 4.628 3.960 0.000 0.000 0.296 260 G C 0.351 175.335 174.900 0.141 0.000 1.306 260 G CA 0.844 45.996 45.100 0.086 0.000 0.836 260 G HN 1.465 nan 8.290 nan 0.000 0.517 261 G N -0.749 108.125 108.800 0.124 0.000 2.975 261 G HA2 0.488 4.449 3.960 0.000 0.000 0.159 261 G HA3 0.488 4.449 3.960 0.000 0.000 0.159 261 G C 1.875 176.713 174.900 -0.102 0.000 1.525 261 G CA 1.538 46.707 45.100 0.114 0.000 1.075 261 G HN 1.780 nan 8.290 nan 0.000 0.574 262 S N -0.599 114.697 115.700 -0.674 0.000 2.420 262 S HA -0.174 4.296 4.470 0.000 0.000 0.237 262 S C 2.319 176.757 174.600 -0.271 0.000 1.023 262 S CA 1.665 59.308 58.200 -0.929 0.000 0.991 262 S CB -0.365 62.229 63.200 -1.010 0.000 0.792 262 S HN 0.412 nan 8.310 nan 0.000 0.488 263 L N 0.931 122.078 121.223 -0.126 0.000 2.027 263 L HA 0.118 4.458 4.340 0.000 0.000 0.206 263 L C 2.517 179.305 176.870 -0.137 0.000 1.074 263 L CA 1.846 56.589 54.840 -0.161 0.000 0.745 263 L CB -0.751 41.138 42.059 -0.284 0.000 0.898 263 L HN 0.243 nan 8.230 nan 0.000 0.433 264 M N -0.851 118.738 119.600 -0.018 0.000 2.229 264 M HA -0.166 4.314 4.480 0.000 0.000 0.264 264 M C 1.891 178.227 176.300 0.059 0.000 1.063 264 M CA 1.688 57.003 55.300 0.026 0.000 1.114 264 M CB -1.026 31.654 32.600 0.133 0.000 1.387 264 M HN 0.411 nan 8.290 nan 0.000 0.420 265 D N 0.242 120.698 120.400 0.093 0.000 2.146 265 D HA -0.028 4.612 4.640 0.000 0.000 0.209 265 D C 1.771 178.183 176.300 0.188 0.000 0.973 265 D CA 1.144 55.241 54.000 0.163 0.000 0.860 265 D CB 0.301 41.263 40.800 0.270 0.000 1.015 265 D HN 0.462 nan 8.370 nan 0.000 0.465 266 I N -4.366 116.312 120.570 0.179 0.000 4.624 266 I HA 0.464 4.634 4.170 0.000 0.000 0.327 266 I C 2.005 178.316 176.117 0.323 0.000 1.295 266 I CA 0.086 61.586 61.300 0.334 0.000 1.267 266 I CB 0.072 38.230 38.000 0.264 0.000 1.249 266 I HN -0.013 nan 8.210 nan 0.000 0.440 267 G N 2.370 111.269 108.800 0.166 0.000 2.448 267 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 267 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 267 G C 1.602 176.566 174.900 0.107 0.000 1.127 267 G CA 0.916 46.157 45.100 0.234 0.000 0.766 267 G HN 0.513 nan 8.290 nan 0.000 0.552 268 I N -0.895 119.664 120.570 -0.017 0.000 2.530 268 I HA -0.191 3.979 4.170 0.000 0.000 0.257 268 I C 2.198 178.315 176.117 -0.001 0.000 1.179 268 I CA 1.045 62.292 61.300 -0.088 0.000 1.440 268 I CB 0.016 37.948 38.000 -0.114 0.000 1.087 268 I HN 0.240 nan 8.210 nan 0.000 0.440 269 Y N 0.751 121.174 120.300 0.205 0.000 2.200 269 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 269 Y C 2.591 178.660 175.900 0.281 0.000 1.137 269 Y CA 1.661 59.946 58.100 0.309 0.000 1.163 269 Y CB -1.041 37.628 38.460 0.349 0.000 0.988 269 Y HN 0.183 nan 8.280 nan 0.000 0.518 270 G N -0.333 108.720 108.800 0.422 0.000 2.402 270 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 270 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 270 G C 1.644 176.544 174.900 0.001 0.000 1.162 270 G CA 0.974 46.140 45.100 0.111 0.000 0.777 270 G HN 0.313 nan 8.290 nan 0.000 0.539 271 L N 1.323 122.621 121.223 0.126 0.000 1.970 271 L HA -0.074 4.266 4.340 0.000 0.000 0.212 271 L C 2.283 179.107 176.870 -0.076 0.000 1.071 271 L CA 2.488 57.332 54.840 0.005 0.000 0.751 271 L CB -0.900 41.040 42.059 -0.199 0.000 0.889 271 L HN 0.265 nan 8.230 nan 0.000 0.432 272 N N -0.358 118.300 118.700 -0.071 0.000 2.149 272 N HA -0.168 4.572 4.740 0.000 0.000 0.188 272 N C 1.782 177.094 175.510 -0.329 0.000 1.019 272 N CA 1.492 54.494 53.050 -0.080 0.000 0.857 272 N CB -0.260 38.225 38.487 -0.003 0.000 0.997 272 N HN 0.568 nan 8.380 nan 0.000 0.426 273 G N -0.284 108.234 108.800 -0.471 0.000 2.402 273 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 273 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 273 G C 1.517 175.809 174.900 -1.013 0.000 1.162 273 G CA 1.310 45.746 45.100 -1.107 0.000 0.777 273 G HN 0.339 nan 8.290 nan 0.000 0.539 274 T N 0.614 114.788 114.554 -0.632 0.000 2.803 274 T HA -0.088 4.262 4.350 0.000 0.000 0.269 274 T C 2.492 176.942 174.700 -0.417 0.000 1.052 274 T CA 1.194 63.024 62.100 -0.451 0.000 1.136 274 T CB -0.106 68.656 68.868 -0.177 0.000 0.864 274 T HN 0.290 nan 8.240 nan 0.000 0.467 275 R N 0.381 120.695 120.500 -0.311 0.000 2.057 275 R HA -0.055 4.285 4.340 0.000 0.000 0.229 275 R C 2.433 178.471 176.300 -0.438 0.000 1.136 275 R CA 1.635 57.609 56.100 -0.210 0.000 0.952 275 R CB -0.452 29.870 30.300 0.036 0.000 0.848 275 R HN 0.654 nan 8.270 nan 0.000 0.430 276 Y N -0.629 119.547 120.300 -0.207 0.000 2.561 276 Y HA 0.149 4.699 4.550 0.000 0.000 0.291 276 Y C 1.598 177.343 175.900 -0.259 0.000 1.141 276 Y CA 0.201 58.162 58.100 -0.232 0.000 1.303 276 Y CB -0.539 37.902 38.460 -0.032 0.000 1.015 276 Y HN -0.077 nan 8.280 nan 0.000 0.547 277 L N -0.693 120.379 121.223 -0.251 0.000 2.162 277 L HA -0.046 4.294 4.340 0.000 0.000 0.205 277 L C 1.910 178.631 176.870 -0.248 0.000 1.086 277 L CA 0.462 55.212 54.840 -0.151 0.000 0.778 277 L CB -0.275 41.653 42.059 -0.219 0.000 0.928 277 L HN 0.243 nan 8.230 nan 0.000 0.446 278 L N -0.079 120.902 121.223 -0.404 0.000 2.270 278 L HA 0.137 4.477 4.340 0.000 0.000 0.210 278 L C 1.526 178.140 176.870 -0.426 0.000 1.104 278 L CA 1.322 55.891 54.840 -0.452 0.000 0.804 278 L CB -0.942 40.680 42.059 -0.727 0.000 0.937 278 L HN 0.385 nan 8.230 nan 0.000 0.450 279 G N 0.159 108.592 108.800 -0.612 0.000 2.176 279 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 279 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 279 G C 0.159 174.674 174.900 -0.642 0.000 1.024 279 G CA 0.697 45.312 45.100 -0.809 0.000 0.755 279 G HN 0.533 nan 8.290 nan 0.000 0.507 280 E N -1.757 118.116 120.200 -0.544 0.000 2.447 280 E HA 0.694 5.044 4.350 0.000 0.000 0.279 280 E C -1.261 175.467 176.600 0.213 0.000 1.053 280 E CA -1.292 55.082 56.400 -0.044 0.000 0.840 280 E CB 1.007 30.724 29.700 0.028 0.000 1.409 280 E HN -0.018 nan 8.360 nan 0.000 0.461 281 E N 1.232 121.619 120.200 0.312 0.000 2.214 281 E HA 0.384 4.734 4.350 0.000 0.000 0.274 281 E C -2.276 174.294 176.600 -0.049 0.000 0.977 281 E CA -2.254 54.290 56.400 0.240 0.000 0.827 281 E CB 1.487 31.307 29.700 0.200 0.000 1.130 281 E HN 0.355 nan 8.360 nan 0.000 0.394 282 P HA 0.183 nan 4.420 nan 0.000 0.275 282 P C 0.578 177.526 177.300 -0.586 0.000 1.228 282 P CA -0.055 62.425 63.100 -1.033 0.000 0.786 282 P CB 0.769 31.889 31.700 -0.968 0.000 0.927 283 I N -0.785 119.490 120.570 -0.492 0.000 4.057 283 I HA 0.325 4.495 4.170 0.000 0.000 0.334 283 I C 0.349 176.267 176.117 -0.332 0.000 1.308 283 I CA -0.050 61.032 61.300 -0.363 0.000 1.125 283 I CB -0.009 37.858 38.000 -0.222 0.000 1.034 283 I HN 0.349 nan 8.210 nan 0.000 0.401 284 E N 1.501 121.507 120.200 -0.325 0.000 2.400 284 E HA 0.549 4.900 4.350 0.000 0.000 0.285 284 E C -1.235 175.249 176.600 -0.194 0.000 1.005 284 E CA -1.011 55.253 56.400 -0.227 0.000 0.816 284 E CB 2.209 31.822 29.700 -0.145 0.000 1.220 284 E HN 0.044 nan 8.360 nan 0.000 0.426 285 V N -0.281 119.556 119.914 -0.128 0.000 3.001 285 V HA 0.840 4.960 4.120 0.000 0.000 0.314 285 V C -0.795 175.302 176.094 0.004 0.000 1.099 285 V CA -0.943 61.324 62.300 -0.056 0.000 0.989 285 V CB 1.939 33.729 31.823 -0.055 0.000 1.040 285 V HN 0.833 nan 8.190 nan 0.000 0.434 286 R N 1.366 121.900 120.500 0.058 0.000 2.651 286 R HA 0.930 5.270 4.340 0.000 0.000 0.278 286 R C -0.866 175.520 176.300 0.144 0.000 1.010 286 R CA -0.210 55.938 56.100 0.079 0.000 0.896 286 R CB 2.373 32.706 30.300 0.055 0.000 1.211 286 R HN 1.325 nan 8.270 nan 0.000 0.456 287 A N 1.483 124.400 122.820 0.162 0.000 2.599 287 A HA 0.692 5.012 4.320 0.000 0.000 0.290 287 A C -2.242 175.503 177.584 0.269 0.000 1.101 287 A CA -0.575 51.597 52.037 0.226 0.000 0.674 287 A CB 1.808 20.948 19.000 0.234 0.000 1.277 287 A HN 0.644 nan 8.150 nan 0.000 0.419 288 Y N -0.249 120.130 120.300 0.132 0.000 2.552 288 Y HA 0.724 5.274 4.550 0.000 0.000 0.337 288 Y C -0.623 175.358 175.900 0.135 0.000 1.094 288 Y CA -0.011 58.156 58.100 0.111 0.000 1.028 288 Y CB 2.024 40.530 38.460 0.076 0.000 1.321 288 Y HN 1.096 nan 8.280 nan 0.000 0.456 289 T N 4.927 119.018 114.554 -0.771 0.000 2.916 289 T HA 0.607 4.957 4.350 0.000 0.000 0.305 289 T C -2.521 171.757 174.700 -0.704 0.000 1.119 289 T CA -0.335 61.431 62.100 -0.557 0.000 1.008 289 T CB 0.964 69.722 68.868 -0.183 0.000 1.129 289 T HN 0.627 nan 8.240 nan 0.000 0.480 290 Y N 1.783 121.776 120.300 -0.512 0.000 2.544 290 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 290 Y C -1.335 174.457 175.900 -0.180 0.000 1.062 290 Y CA -0.576 57.347 58.100 -0.295 0.000 1.023 290 Y CB 2.140 40.503 38.460 -0.162 0.000 1.308 290 Y HN 0.685 nan 8.280 nan 0.000 0.457 291 S N 4.073 119.129 115.700 -1.072 0.000 2.546 291 S HA 0.164 4.634 4.470 0.000 0.000 0.272 291 S C -1.821 172.283 174.600 -0.826 0.000 1.140 291 S CA -0.945 56.791 58.200 -0.774 0.000 0.920 291 S CB 1.523 64.500 63.200 -0.371 0.000 1.083 291 S HN 0.720 nan 8.310 nan 0.000 0.476 292 D N 3.807 123.969 120.400 -0.397 0.000 2.502 292 D HA 0.025 4.665 4.640 0.000 0.000 0.249 292 D C -1.058 175.210 176.300 -0.053 0.000 1.188 292 D CA -1.147 52.777 54.000 -0.126 0.000 0.890 292 D CB 0.969 41.816 40.800 0.078 0.000 1.140 292 D HN 0.162 nan 8.370 nan 0.000 0.505 293 P HA -0.098 nan 4.420 nan 0.000 0.225 293 P C 0.186 177.496 177.300 0.016 0.000 1.148 293 P CA 0.874 63.973 63.100 -0.001 0.000 0.779 293 P CB 0.303 32.022 31.700 0.032 0.000 0.780 294 N N -0.786 117.929 118.700 0.025 0.000 2.299 294 N HA 0.001 4.741 4.740 0.000 0.000 0.187 294 N C 0.431 175.937 175.510 -0.006 0.000 1.099 294 N CA -0.112 52.947 53.050 0.014 0.000 0.867 294 N CB -0.038 38.463 38.487 0.024 0.000 0.974 294 N HN 0.038 nan 8.380 nan 0.000 0.477 295 D N 1.424 121.823 120.400 -0.001 0.000 2.317 295 D HA -0.028 4.612 4.640 0.000 0.000 0.252 295 D C 0.824 177.030 176.300 -0.158 0.000 1.174 295 D CA -0.057 53.901 54.000 -0.070 0.000 0.866 295 D CB 0.896 41.685 40.800 -0.019 0.000 1.127 295 D HN 0.368 nan 8.370 nan 0.000 0.467 296 E N 3.250 123.344 120.200 -0.178 0.000 2.333 296 E HA -0.169 4.181 4.350 0.000 0.000 0.198 296 E C 1.269 177.702 176.600 -0.279 0.000 1.007 296 E CA 0.651 56.945 56.400 -0.177 0.000 0.845 296 E CB 0.095 29.714 29.700 -0.134 0.000 0.766 296 E HN 0.388 nan 8.360 nan 0.000 0.507 297 R N 0.042 120.225 120.500 -0.528 0.000 2.090 297 R HA -0.008 4.332 4.340 0.000 0.000 0.228 297 R C 0.497 176.404 176.300 -0.655 0.000 1.110 297 R CA 1.074 56.715 56.100 -0.765 0.000 0.973 297 R CB -0.055 29.451 30.300 -1.324 0.000 0.869 297 R HN 0.223 nan 8.270 nan 0.000 0.440 298 F N -0.196 119.734 119.950 -0.034 0.000 2.925 298 F HA 0.192 4.719 4.527 0.000 0.000 0.302 298 F C 1.319 177.091 175.800 -0.045 0.000 1.189 298 F CA -0.709 57.274 58.000 -0.028 0.000 1.346 298 F CB -0.052 38.926 39.000 -0.037 0.000 0.954 298 F HN -0.271 nan 8.300 nan 0.000 0.506 299 V N -0.122 119.810 119.914 0.030 0.000 2.358 299 V HA -0.194 3.926 4.120 0.000 0.000 0.246 299 V C 1.852 177.959 176.094 0.021 0.000 1.047 299 V CA 2.024 64.332 62.300 0.012 0.000 1.035 299 V CB -0.214 31.596 31.823 -0.021 0.000 0.658 299 V HN 0.419 nan 8.190 nan 0.000 0.452 300 E N -0.575 119.642 120.200 0.029 0.000 2.372 300 E HA 0.145 4.495 4.350 0.000 0.000 0.201 300 E C 0.366 176.980 176.600 0.023 0.000 0.938 300 E CA 0.319 56.730 56.400 0.018 0.000 0.944 300 E CB 1.194 30.902 29.700 0.014 0.000 0.937 300 E HN 0.560 nan 8.360 nan 0.000 0.495 301 V N 0.121 120.084 119.914 0.081 0.000 2.919 301 V HA 0.367 4.487 4.120 0.000 0.000 0.316 301 V C -0.241 175.921 176.094 0.114 0.000 1.077 301 V CA -1.203 61.148 62.300 0.085 0.000 0.977 301 V CB 1.961 33.879 31.823 0.158 0.000 1.039 301 V HN 0.045 nan 8.190 nan 0.000 0.441 302 E N 1.715 121.916 120.200 0.002 0.000 2.366 302 E HA 0.140 4.490 4.350 0.000 0.000 0.266 302 E C -0.256 176.211 176.600 -0.222 0.000 1.051 302 E CA 0.059 56.398 56.400 -0.102 0.000 0.884 302 E CB 1.781 31.411 29.700 -0.116 0.000 1.006 302 E HN 0.852 nan 8.360 nan 0.000 0.417 303 D N 2.930 122.993 120.400 -0.562 0.000 2.255 303 D HA -0.015 4.625 4.640 0.000 0.000 0.224 303 D C -0.127 175.888 176.300 -0.475 0.000 0.997 303 D CA 0.847 54.286 54.000 -0.936 0.000 0.906 303 D CB 0.392 40.234 40.800 -1.596 0.000 1.047 303 D HN 0.410 nan 8.370 nan 0.000 0.458 304 R N -0.102 120.195 120.500 -0.338 0.000 2.494 304 R HA 0.630 4.970 4.340 0.000 0.000 0.305 304 R C -0.874 175.371 176.300 -0.091 0.000 0.959 304 R CA -0.621 55.383 56.100 -0.160 0.000 0.864 304 R CB 2.510 32.760 30.300 -0.083 0.000 1.159 304 R HN 0.223 nan 8.270 nan 0.000 0.446 305 I N 3.579 124.158 120.570 0.015 0.000 2.619 305 I HA 0.465 4.635 4.170 0.000 0.000 0.292 305 I C -1.405 174.846 176.117 0.224 0.000 1.100 305 I CA -0.812 60.553 61.300 0.109 0.000 1.043 305 I CB 1.608 39.716 38.000 0.179 0.000 1.239 305 I HN 0.589 nan 8.210 nan 0.000 0.420 306 I N 7.126 127.810 120.570 0.190 0.000 2.406 306 I HA 0.448 4.618 4.170 0.000 0.000 0.290 306 I C -1.364 174.888 176.117 0.224 0.000 0.999 306 I CA -0.448 60.907 61.300 0.091 0.000 1.124 306 I CB 1.399 39.441 38.000 0.069 0.000 1.289 306 I HN 0.638 nan 8.210 nan 0.000 0.441 307 W N 5.897 127.223 121.300 0.043 0.000 2.950 307 W HA 0.732 5.392 4.660 0.000 0.000 0.340 307 W C -1.537 175.009 176.519 0.044 0.000 1.139 307 W CA -0.791 56.571 57.345 0.029 0.000 1.188 307 W CB 0.722 30.172 29.460 -0.016 0.000 1.426 307 W HN 0.515 nan 8.180 nan 0.000 0.531 308 Q N 2.874 122.780 119.800 0.178 0.000 2.359 308 Q HA 0.772 5.112 4.340 0.000 0.000 0.274 308 Q C -1.300 174.775 176.000 0.126 0.000 1.074 308 Q CA -1.006 54.860 55.803 0.105 0.000 0.810 308 Q CB 2.834 31.609 28.738 0.061 0.000 1.342 308 Q HN 0.776 nan 8.270 nan 0.000 0.427 309 M N 1.381 121.050 119.600 0.116 0.000 2.658 309 M HA 0.631 5.111 4.480 0.000 0.000 0.295 309 M C -0.927 175.365 176.300 -0.013 0.000 1.248 309 M CA -0.863 54.431 55.300 -0.010 0.000 0.843 309 M CB 3.062 35.593 32.600 -0.114 0.000 1.749 309 M HN 0.720 nan 8.290 nan 0.000 0.464 310 R N 0.655 121.047 120.500 -0.179 0.000 2.621 310 R HA 0.740 5.081 4.340 0.000 0.000 0.292 310 R C -1.993 174.139 176.300 -0.280 0.000 0.969 310 R CA -0.344 55.716 56.100 -0.067 0.000 0.887 310 R CB 1.520 31.790 30.300 -0.050 0.000 1.180 310 R HN 0.542 nan 8.270 nan 0.000 0.450 311 F N 1.526 121.443 119.950 -0.056 0.000 2.497 311 F HA 0.419 4.946 4.527 0.000 0.000 0.331 311 F C 1.474 177.240 175.800 -0.055 0.000 1.060 311 F CA -1.083 56.879 58.000 -0.064 0.000 0.989 311 F CB 1.064 40.022 39.000 -0.070 0.000 1.245 311 F HN 0.488 nan 8.300 nan 0.000 0.486 312 R N 0.592 121.157 120.500 0.107 0.000 2.193 312 R HA -0.112 4.228 4.340 0.000 0.000 0.229 312 R C 1.835 178.167 176.300 0.053 0.000 1.110 312 R CA 1.765 57.893 56.100 0.047 0.000 0.988 312 R CB -0.662 29.655 30.300 0.029 0.000 0.871 312 R HN 0.670 nan 8.270 nan 0.000 0.458 313 S N -2.186 113.561 115.700 0.078 0.000 2.489 313 S HA 0.158 4.628 4.470 0.000 0.000 0.228 313 S C 1.488 176.106 174.600 0.031 0.000 0.995 313 S CA 0.555 58.776 58.200 0.035 0.000 0.934 313 S CB 0.196 63.400 63.200 0.007 0.000 0.771 313 S HN 0.529 nan 8.310 nan 0.000 0.522 314 G N 0.626 109.462 108.800 0.060 0.000 2.218 314 G HA2 -0.033 3.927 3.960 0.000 0.000 0.216 314 G HA3 -0.033 3.927 3.960 0.000 0.000 0.216 314 G C 0.280 175.214 174.900 0.058 0.000 0.994 314 G CA -0.142 44.985 45.100 0.045 0.000 0.637 314 G HN 1.224 nan 8.290 nan 0.000 0.505 315 A N 0.406 123.262 122.820 0.060 0.000 2.483 315 A HA 0.688 5.008 4.320 0.000 0.000 0.238 315 A C 0.518 178.191 177.584 0.149 0.000 1.070 315 A CA 0.560 52.610 52.037 0.021 0.000 0.770 315 A CB 0.277 19.193 19.000 -0.139 0.000 1.008 315 A HN 0.919 nan 8.150 nan 0.000 0.497 316 L N 0.920 122.201 121.223 0.096 0.000 2.279 316 L HA 0.781 5.121 4.340 0.000 0.000 0.262 316 L C 0.306 177.262 176.870 0.144 0.000 1.019 316 L CA -0.542 54.394 54.840 0.160 0.000 0.823 316 L CB 2.309 44.421 42.059 0.088 0.000 1.358 316 L HN 0.933 nan 8.230 nan 0.000 0.432 317 S N -0.754 115.058 115.700 0.188 0.000 2.537 317 S HA 0.571 5.041 4.470 0.000 0.000 0.271 317 S C -1.549 173.128 174.600 0.129 0.000 1.148 317 S CA -0.860 57.419 58.200 0.132 0.000 0.868 317 S CB 1.780 65.069 63.200 0.147 0.000 1.115 317 S HN 0.796 nan 8.310 nan 0.000 0.461 318 H N 0.207 119.202 119.070 -0.124 0.000 2.877 318 H HA 0.786 5.342 4.556 0.000 0.000 0.347 318 H C -0.423 174.669 175.328 -0.393 0.000 1.042 318 H CA -0.702 55.206 56.048 -0.234 0.000 1.276 318 H CB 1.218 30.886 29.762 -0.158 0.000 1.681 318 H HN 1.059 nan 8.280 nan 0.000 0.521 319 G N 0.737 109.051 108.800 -0.810 0.000 2.733 319 G HA2 0.762 4.722 3.960 0.000 0.000 0.288 319 G HA3 0.762 4.722 3.960 0.000 0.000 0.288 319 G C -1.643 172.419 174.900 -1.397 0.000 1.373 319 G CA -0.500 43.954 45.100 -1.076 0.000 0.895 319 G HN 0.929 nan 8.290 nan 0.000 0.479 320 A N -0.578 121.627 122.820 -1.024 0.000 2.612 320 A HA 0.906 5.226 4.320 0.000 0.000 0.293 320 A C -0.432 177.095 177.584 -0.095 0.000 1.075 320 A CA 0.084 51.784 52.037 -0.562 0.000 0.680 320 A CB 1.406 20.261 19.000 -0.242 0.000 1.279 320 A HN 2.092 nan 8.150 nan 0.000 0.411 321 S N -0.219 115.568 115.700 0.146 0.000 2.549 321 S HA 0.882 5.352 4.470 0.000 0.000 0.280 321 S C -0.615 173.985 174.600 0.000 0.000 1.109 321 S CA -0.355 57.928 58.200 0.139 0.000 0.905 321 S CB 1.704 65.029 63.200 0.208 0.000 1.081 321 S HN 1.903 nan 8.310 nan 0.000 0.477 322 S N 0.538 116.219 115.700 -0.033 0.000 2.546 322 S HA 0.574 5.044 4.470 0.000 0.000 0.272 322 S C -1.251 173.374 174.600 0.042 0.000 1.140 322 S CA -0.504 57.667 58.200 -0.049 0.000 0.920 322 S CB 0.891 64.092 63.200 0.003 0.000 1.083 322 S HN 0.694 nan 8.310 nan 0.000 0.476 323 Y N 2.448 122.721 120.300 -0.044 0.000 2.462 323 Y HA 0.234 4.784 4.550 0.000 0.000 0.261 323 Y C 2.124 178.097 175.900 0.123 0.000 1.146 323 Y CA 0.349 58.477 58.100 0.048 0.000 1.283 323 Y CB 0.327 38.854 38.460 0.111 0.000 1.090 323 Y HN 0.741 nan 8.280 nan 0.000 0.526 324 S N -1.764 114.060 115.700 0.208 0.000 2.650 324 S HA 0.213 4.683 4.470 0.000 0.000 0.240 324 S C 0.418 175.089 174.600 0.119 0.000 1.007 324 S CA -0.138 58.179 58.200 0.195 0.000 0.984 324 S CB -0.403 62.906 63.200 0.182 0.000 0.910 324 S HN 0.163 nan 8.310 nan 0.000 0.509 325 T N -1.275 113.338 114.554 0.099 0.000 2.907 325 T HA 0.586 4.936 4.350 0.000 0.000 0.292 325 T C -0.244 174.491 174.700 0.060 0.000 1.043 325 T CA -0.548 61.593 62.100 0.067 0.000 1.003 325 T CB 1.477 70.374 68.868 0.049 0.000 1.084 325 T HN 0.005 nan 8.240 nan 0.000 0.483 326 T N 1.530 116.109 114.554 0.041 0.000 2.813 326 T HA 0.282 4.632 4.350 0.000 0.000 0.297 326 T C 0.345 175.056 174.700 0.017 0.000 1.036 326 T CA -0.035 62.083 62.100 0.029 0.000 1.044 326 T CB -0.234 68.646 68.868 0.020 0.000 0.993 326 T HN 0.870 nan 8.240 nan 0.000 0.535 327 T N 4.242 118.799 114.554 0.005 0.000 2.367 327 T HA 0.030 4.380 4.350 0.000 0.000 0.207 327 T C -0.148 174.537 174.700 -0.025 0.000 1.065 327 T CA 0.660 62.749 62.100 -0.017 0.000 1.252 327 T CB -0.578 68.272 68.868 -0.029 0.000 1.023 327 T HN 0.673 nan 8.240 nan 0.000 0.462 328 T N 2.882 117.416 114.554 -0.032 0.000 3.071 328 T HA 0.519 4.869 4.350 0.000 0.000 0.311 328 T C -0.417 174.243 174.700 -0.067 0.000 1.042 328 T CA -0.736 61.341 62.100 -0.039 0.000 1.028 328 T CB 1.840 70.700 68.868 -0.013 0.000 1.068 328 T HN 0.419 nan 8.240 nan 0.000 0.451 329 S N 2.769 118.399 115.700 -0.117 0.000 2.385 329 S HA 0.492 4.962 4.470 0.000 0.000 0.191 329 S C -0.899 173.531 174.600 -0.283 0.000 1.196 329 S CA -0.716 57.353 58.200 -0.218 0.000 1.178 329 S CB 0.151 63.187 63.200 -0.274 0.000 1.258 329 S HN 0.690 nan 8.310 nan 0.000 0.430 330 R N 3.488 123.866 120.500 -0.203 0.000 2.538 330 R HA 0.634 4.975 4.340 0.000 0.000 0.292 330 R C -1.886 174.481 176.300 0.111 0.000 1.008 330 R CA -0.420 55.603 56.100 -0.127 0.000 0.896 330 R CB 0.694 30.969 30.300 -0.042 0.000 1.187 330 R HN 0.357 nan 8.270 nan 0.000 0.440 331 F N 1.020 120.948 119.950 -0.036 0.000 2.532 331 F HA 0.552 5.079 4.527 0.000 0.000 0.321 331 F C 0.116 175.880 175.800 -0.059 0.000 1.089 331 F CA -1.164 56.804 58.000 -0.054 0.000 0.926 331 F CB 2.350 41.330 39.000 -0.033 0.000 1.168 331 F HN 0.374 nan 8.300 nan 0.000 0.459 332 S N 1.790 117.555 115.700 0.109 0.000 2.614 332 S HA 0.752 5.222 4.470 0.000 0.000 0.288 332 S C -1.760 172.827 174.600 -0.023 0.000 1.137 332 S CA -0.428 57.789 58.200 0.029 0.000 0.992 332 S CB 1.121 64.321 63.200 -0.001 0.000 1.026 332 S HN 0.317 nan 8.310 nan 0.000 0.486 333 V N 6.065 125.968 119.914 -0.019 0.000 2.376 333 V HA 0.452 4.572 4.120 0.000 0.000 0.287 333 V C -0.450 175.621 176.094 -0.039 0.000 1.015 333 V CA -0.649 61.618 62.300 -0.054 0.000 0.834 333 V CB 1.406 33.191 31.823 -0.064 0.000 1.001 333 V HN 0.873 nan 8.190 nan 0.000 0.428 334 Q N 2.959 122.734 119.800 -0.041 0.000 2.278 334 Q HA 0.682 5.022 4.340 0.000 0.000 0.257 334 Q C 0.375 176.354 176.000 -0.036 0.000 0.928 334 Q CA -0.297 55.490 55.803 -0.027 0.000 0.932 334 Q CB 2.382 31.112 28.738 -0.013 0.000 1.221 334 Q HN 0.865 nan 8.270 nan 0.000 0.434 335 G N 0.920 109.703 108.800 -0.029 0.000 2.932 335 G HA2 0.260 4.220 3.960 0.000 0.000 0.283 335 G HA3 0.260 4.220 3.960 0.000 0.000 0.283 335 G C -0.249 174.638 174.900 -0.021 0.000 1.336 335 G CA -0.656 44.425 45.100 -0.032 0.000 1.056 335 G HN 0.726 nan 8.290 nan 0.000 0.522 336 D N -1.463 118.925 120.400 -0.020 0.000 2.339 336 D HA 0.022 4.662 4.640 0.000 0.000 0.217 336 D C 1.223 177.516 176.300 -0.012 0.000 1.050 336 D CA 0.330 54.321 54.000 -0.015 0.000 0.856 336 D CB 0.688 41.480 40.800 -0.015 0.000 0.922 336 D HN 0.444 nan 8.370 nan 0.000 0.518 337 K N -0.348 120.044 120.400 -0.014 0.000 2.367 337 K HA 0.424 4.744 4.320 0.000 0.000 0.198 337 K C 0.001 176.596 176.600 -0.009 0.000 1.132 337 K CA 0.393 56.673 56.287 -0.012 0.000 0.941 337 K CB 0.838 33.328 32.500 -0.016 0.000 1.052 337 K HN 0.109 nan 8.250 nan 0.000 0.507 338 A N 0.205 123.020 122.820 -0.009 0.000 2.599 338 A HA 0.568 4.888 4.320 0.000 0.000 0.290 338 A C -1.713 175.868 177.584 -0.004 0.000 1.101 338 A CA -0.653 51.382 52.037 -0.004 0.000 0.674 338 A CB 1.787 20.784 19.000 -0.006 0.000 1.277 338 A HN -0.089 nan 8.150 nan 0.000 0.419 339 V N 0.816 120.731 119.914 0.002 0.000 2.540 339 V HA 0.568 4.688 4.120 0.000 0.000 0.302 339 V C -0.873 175.225 176.094 0.007 0.000 1.035 339 V CA -0.464 61.837 62.300 0.001 0.000 0.873 339 V CB 1.398 33.224 31.823 0.005 0.000 0.992 339 V HN 0.906 nan 8.190 nan 0.000 0.428 340 L N 5.969 127.195 121.223 0.005 0.000 2.282 340 L HA 0.729 5.069 4.340 0.000 0.000 0.288 340 L C -0.913 175.973 176.870 0.026 0.000 1.033 340 L CA -0.170 54.680 54.840 0.016 0.000 0.807 340 L CB 1.339 43.409 42.059 0.018 0.000 1.209 340 L HN 0.634 nan 8.230 nan 0.000 0.423 341 L N 6.174 127.414 121.223 0.028 0.000 2.349 341 L HA 0.609 4.949 4.340 0.000 0.000 0.278 341 L C -1.098 175.788 176.870 0.027 0.000 0.996 341 L CA -0.271 54.587 54.840 0.029 0.000 0.825 341 L CB 1.469 43.538 42.059 0.016 0.000 1.243 341 L HN 0.697 nan 8.230 nan 0.000 0.412 342 M N 4.965 124.586 119.600 0.034 0.000 2.072 342 M HA 0.437 4.917 4.480 0.000 0.000 0.331 342 M C -1.263 174.988 176.300 -0.082 0.000 1.004 342 M CA -0.270 55.026 55.300 -0.007 0.000 0.952 342 M CB 1.211 33.830 32.600 0.032 0.000 1.511 342 M HN 0.542 nan 8.290 nan 0.000 0.422 343 D N 5.012 125.368 120.400 -0.073 0.000 2.369 343 D HA 0.337 4.978 4.640 0.000 0.000 0.212 343 D C -2.849 173.414 176.300 -0.061 0.000 1.326 343 D CA -0.990 52.956 54.000 -0.089 0.000 0.933 343 D CB 2.025 42.790 40.800 -0.059 0.000 1.516 343 D HN 0.125 nan 8.370 nan 0.000 0.557 344 P HA 0.283 nan 4.420 nan 0.000 0.268 344 P C -0.139 177.060 177.300 -0.168 0.000 1.205 344 P CA -0.146 62.882 63.100 -0.120 0.000 0.771 344 P CB 1.331 32.979 31.700 -0.086 0.000 0.858 345 A N 2.707 125.343 122.820 -0.308 0.000 1.901 345 A HA 0.040 4.360 4.320 0.000 0.000 0.210 345 A C 1.291 178.670 177.584 -0.341 0.000 1.208 345 A CA 1.636 53.406 52.037 -0.445 0.000 0.644 345 A CB -0.761 17.578 19.000 -1.103 0.000 0.863 345 A HN 0.536 nan 8.150 nan 0.000 0.454 346 T N -2.504 111.831 114.554 -0.365 0.000 3.415 346 T HA 0.500 4.850 4.350 0.000 0.000 0.282 346 T C 0.591 175.143 174.700 -0.246 0.000 1.007 346 T CA 0.300 62.260 62.100 -0.233 0.000 0.958 346 T CB -0.060 68.657 68.868 -0.252 0.000 1.171 346 T HN 0.495 nan 8.240 nan 0.000 0.500 347 G N 0.183 108.870 108.800 -0.188 0.000 2.636 347 G HA2 0.365 4.325 3.960 0.000 0.000 0.246 347 G HA3 0.365 4.325 3.960 0.000 0.000 0.246 347 G C 0.255 175.112 174.900 -0.073 0.000 1.216 347 G CA -0.475 44.519 45.100 -0.177 0.000 0.854 347 G HN 0.253 nan 8.290 nan 0.000 0.572 348 Y N -0.341 119.824 120.300 -0.224 0.000 2.293 348 Y HA 0.085 4.635 4.550 0.000 0.000 0.291 348 Y C 0.534 176.104 175.900 -0.550 0.000 1.137 348 Y CA 0.224 58.111 58.100 -0.355 0.000 1.202 348 Y CB -0.433 37.632 38.460 -0.659 0.000 0.990 348 Y HN 0.437 nan 8.280 nan 0.000 0.537 349 Y N -2.593 117.867 120.300 0.267 0.000 2.677 349 Y HA 0.366 4.917 4.550 0.000 0.000 0.334 349 Y C 0.447 176.392 175.900 0.075 0.000 1.154 349 Y CA -2.365 55.831 58.100 0.160 0.000 1.070 349 Y CB 0.302 38.855 38.460 0.155 0.000 1.294 349 Y HN -0.317 nan 8.280 nan 0.000 0.475 350 Q N -0.063 119.879 119.800 0.235 0.000 2.457 350 Q HA -0.228 4.112 4.340 0.000 0.000 0.283 350 Q C -0.879 175.154 176.000 0.056 0.000 1.234 350 Q CA 0.458 56.331 55.803 0.117 0.000 0.877 350 Q CB -1.567 27.236 28.738 0.108 0.000 1.250 350 Q HN 0.720 nan 8.270 nan 0.000 0.481 351 N N 0.546 119.271 118.700 0.041 0.000 2.381 351 N HA 0.425 5.165 4.740 0.000 0.000 0.241 351 N C 0.039 175.551 175.510 0.003 0.000 1.279 351 N CA -0.002 53.048 53.050 0.000 0.000 0.896 351 N CB 0.570 39.053 38.487 -0.006 0.000 1.118 351 N HN 0.309 nan 8.380 nan 0.000 0.438 352 L N 1.389 122.605 121.223 -0.011 0.000 2.543 352 L HA 0.544 4.884 4.340 0.000 0.000 0.265 352 L C -1.115 175.752 176.870 -0.005 0.000 0.945 352 L CA -0.579 54.258 54.840 -0.004 0.000 0.869 352 L CB 1.236 43.291 42.059 -0.005 0.000 1.294 352 L HN 0.559 nan 8.230 nan 0.000 0.405 353 I N 0.817 121.392 120.570 0.007 0.000 2.740 353 I HA 0.915 5.085 4.170 0.000 0.000 0.303 353 I C -0.903 175.223 176.117 0.016 0.000 1.044 353 I CA -0.572 60.737 61.300 0.014 0.000 1.064 353 I CB 2.299 40.314 38.000 0.026 0.000 1.249 353 I HN 0.634 nan 8.210 nan 0.000 0.433 354 S N 3.484 119.194 115.700 0.018 0.000 2.603 354 S HA 0.552 5.022 4.470 0.000 0.000 0.274 354 S C -1.168 173.445 174.600 0.021 0.000 1.168 354 S CA -0.471 57.741 58.200 0.019 0.000 0.963 354 S CB 1.684 64.895 63.200 0.017 0.000 1.078 354 S HN 0.553 nan 8.310 nan 0.000 0.477 355 V N 5.945 125.872 119.914 0.022 0.000 2.385 355 V HA 0.428 4.548 4.120 0.000 0.000 0.269 355 V C -0.060 176.051 176.094 0.029 0.000 1.043 355 V CA -0.309 62.002 62.300 0.019 0.000 0.906 355 V CB 1.062 32.891 31.823 0.011 0.000 0.995 355 V HN 0.854 nan 8.190 nan 0.000 0.467 356 Q N 3.315 123.132 119.800 0.029 0.000 2.309 356 Q HA 0.767 5.107 4.340 0.000 0.000 0.264 356 Q C -0.283 175.744 176.000 0.044 0.000 1.008 356 Q CA -0.678 55.149 55.803 0.041 0.000 0.853 356 Q CB 2.488 31.245 28.738 0.031 0.000 1.314 356 Q HN 0.874 nan 8.270 nan 0.000 0.448 357 T N -1.946 112.653 114.554 0.075 0.000 2.868 357 T HA 0.486 4.836 4.350 0.000 0.000 0.306 357 T C -2.870 171.897 174.700 0.111 0.000 1.224 357 T CA -2.354 59.795 62.100 0.082 0.000 1.012 357 T CB 1.234 70.148 68.868 0.078 0.000 1.221 357 T HN 0.180 nan 8.240 nan 0.000 0.499 358 P HA 0.299 nan 4.420 nan 0.000 0.258 358 P C 1.143 178.475 177.300 0.053 0.000 1.187 358 P CA 1.536 64.670 63.100 0.056 0.000 0.767 358 P CB -0.170 31.555 31.700 0.042 0.000 0.770 359 G N 1.919 110.684 108.800 -0.058 0.000 2.176 359 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 359 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 359 G C -0.112 174.444 174.900 -0.573 0.000 0.979 359 G CA -0.201 44.733 45.100 -0.276 0.000 0.641 359 G HN 0.681 nan 8.290 nan 0.000 0.530 360 H N -0.666 118.405 119.070 0.001 0.000 2.930 360 H HA 0.748 5.304 4.556 0.000 0.000 0.371 360 H C -0.087 175.242 175.328 0.002 0.000 1.169 360 H CA 0.021 56.070 56.048 0.002 0.000 1.157 360 H CB 2.175 31.938 29.762 0.002 0.000 1.789 360 H HN 0.863 nan 8.280 nan 0.000 0.547 361 A N 2.489 125.382 122.820 0.121 0.000 2.679 361 A HA 0.320 4.640 4.320 0.000 0.000 0.288 361 A C -1.175 176.446 177.584 0.062 0.000 1.160 361 A CA -0.930 51.148 52.037 0.068 0.000 0.763 361 A CB 0.138 19.159 19.000 0.035 0.000 1.270 361 A HN 0.652 nan 8.150 nan 0.000 0.417 362 N N 2.652 121.386 118.700 0.057 0.000 2.469 362 N HA 0.223 4.963 4.740 0.000 0.000 0.239 362 N C -0.382 175.145 175.510 0.028 0.000 1.053 362 N CA 0.087 53.162 53.050 0.041 0.000 0.937 362 N CB 1.121 39.626 38.487 0.030 0.000 1.163 362 N HN 0.730 nan 8.380 nan 0.000 0.509 363 Q N 0.560 120.375 119.800 0.025 0.000 2.227 363 Q HA 0.548 4.888 4.340 0.000 0.000 0.245 363 Q C -0.411 175.600 176.000 0.018 0.000 0.926 363 Q CA -0.340 55.475 55.803 0.019 0.000 0.895 363 Q CB 1.381 30.129 28.738 0.016 0.000 1.230 363 Q HN 0.351 nan 8.270 nan 0.000 0.450 364 S N 2.101 117.810 115.700 0.016 0.000 2.546 364 S HA 0.784 5.254 4.470 0.000 0.000 0.274 364 S C -0.912 173.697 174.600 0.015 0.000 1.121 364 S CA -0.801 57.409 58.200 0.017 0.000 0.887 364 S CB 1.577 64.788 63.200 0.018 0.000 1.094 364 S HN 0.627 nan 8.310 nan 0.000 0.474 365 M N 0.376 119.986 119.600 0.015 0.000 2.949 365 M HA 0.564 5.044 4.480 0.000 0.000 0.270 365 M C -1.846 174.465 176.300 0.017 0.000 1.221 365 M CA -0.877 54.432 55.300 0.016 0.000 0.818 365 M CB 0.473 33.080 32.600 0.011 0.000 1.635 365 M HN 0.430 nan 8.290 nan 0.000 0.492 366 M N 2.064 121.677 119.600 0.021 0.000 2.248 366 M HA 0.345 4.825 4.480 0.000 0.000 0.345 366 M C -2.066 174.239 176.300 0.008 0.000 1.243 366 M CA -1.108 54.206 55.300 0.023 0.000 1.090 366 M CB -1.094 31.527 32.600 0.035 0.000 1.683 366 M HN 0.446 nan 8.290 nan 0.000 0.450 367 P HA -0.017 nan 4.420 nan 0.000 0.271 367 P C 0.578 177.849 177.300 -0.048 0.000 1.238 367 P CA -0.118 62.985 63.100 0.005 0.000 0.794 367 P CB 0.358 32.084 31.700 0.043 0.000 0.959 368 Q N 0.010 119.736 119.800 -0.123 0.000 2.402 368 Q HA 0.044 4.384 4.340 0.000 0.000 0.206 368 Q C 0.509 176.199 176.000 -0.517 0.000 0.919 368 Q CA 1.527 57.124 55.803 -0.343 0.000 0.923 368 Q CB -0.138 28.301 28.738 -0.499 0.000 1.048 368 Q HN 0.431 nan 8.270 nan 0.000 0.515 369 F N 1.126 121.092 119.950 0.026 0.000 2.658 369 F HA 0.358 4.886 4.527 0.000 0.000 0.293 369 F C 1.181 177.000 175.800 0.031 0.000 0.986 369 F CA -0.689 57.327 58.000 0.027 0.000 1.182 369 F CB 0.534 39.550 39.000 0.026 0.000 0.965 369 F HN -0.037 nan 8.300 nan 0.000 0.659 370 I N -1.163 119.530 120.570 0.204 0.000 2.676 370 I HA 0.505 4.675 4.170 0.000 0.000 0.309 370 I C -0.338 175.832 176.117 0.088 0.000 0.990 370 I CA -0.866 60.515 61.300 0.135 0.000 1.168 370 I CB 2.166 40.237 38.000 0.117 0.000 1.343 370 I HN 0.031 nan 8.210 nan 0.000 0.482 371 M N 4.902 124.547 119.600 0.075 0.000 1.986 371 M HA 0.373 4.853 4.480 0.000 0.000 0.247 371 M C -2.278 174.054 176.300 0.052 0.000 0.851 371 M CA -1.682 53.654 55.300 0.060 0.000 0.785 371 M CB 1.161 33.797 32.600 0.060 0.000 1.554 371 M HN 0.399 nan 8.290 nan 0.000 0.361 372 P HA -0.067 nan 4.420 nan 0.000 0.216 372 P C -0.257 177.065 177.300 0.037 0.000 1.150 372 P CA 0.950 64.073 63.100 0.039 0.000 0.843 372 P CB 0.252 31.974 31.700 0.036 0.000 0.787 373 A N -1.773 121.071 122.820 0.040 0.000 2.498 373 A HA 0.499 4.819 4.320 0.000 0.000 0.298 373 A C -0.405 177.206 177.584 0.046 0.000 1.075 373 A CA -0.608 51.453 52.037 0.041 0.000 0.714 373 A CB 0.828 19.851 19.000 0.039 0.000 1.299 373 A HN -0.179 nan 8.150 nan 0.000 0.407 374 N N 0.739 119.467 118.700 0.046 0.000 2.371 374 N HA 0.092 4.832 4.740 0.000 0.000 0.243 374 N C 0.185 175.725 175.510 0.050 0.000 1.287 374 N CA 0.171 53.250 53.050 0.048 0.000 0.911 374 N CB 0.296 38.807 38.487 0.039 0.000 1.142 374 N HN 0.881 nan 8.380 nan 0.000 0.451 375 N N -0.410 118.328 118.700 0.064 0.000 2.415 375 N HA -0.053 4.687 4.740 0.000 0.000 0.248 375 N C 1.092 176.595 175.510 -0.011 0.000 1.271 375 N CA -0.102 52.984 53.050 0.061 0.000 0.913 375 N CB 0.346 38.930 38.487 0.162 0.000 1.129 375 N HN 0.579 nan 8.380 nan 0.000 0.444 376 Q N 0.061 119.773 119.800 -0.147 0.000 2.135 376 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 376 Q C 0.803 176.649 176.000 -0.257 0.000 0.981 376 Q CA 1.454 57.123 55.803 -0.224 0.000 0.856 376 Q CB -0.507 28.013 28.738 -0.363 0.000 0.902 376 Q HN 0.692 nan 8.270 nan 0.000 0.425 377 F N 1.880 121.837 119.950 0.012 0.000 2.084 377 F HA -0.063 4.464 4.527 0.000 0.000 0.296 377 F C 2.730 178.444 175.800 -0.142 0.000 1.111 377 F CA 1.240 59.203 58.000 -0.063 0.000 1.224 377 F CB -0.756 38.179 39.000 -0.109 0.000 0.991 377 F HN -0.000 nan 8.300 nan 0.000 0.471 378 S N 0.292 116.033 115.700 0.068 0.000 2.368 378 S HA -0.193 4.277 4.470 0.000 0.000 0.225 378 S C 2.369 176.921 174.600 -0.080 0.000 1.030 378 S CA 1.115 59.284 58.200 -0.052 0.000 0.999 378 S CB -0.851 62.350 63.200 0.002 0.000 0.844 378 S HN 0.366 nan 8.310 nan 0.000 0.459 379 A N 1.349 124.144 122.820 -0.042 0.000 1.883 379 A HA -0.224 4.096 4.320 0.000 0.000 0.217 379 A C 2.135 179.608 177.584 -0.186 0.000 1.186 379 A CA 1.839 53.852 52.037 -0.040 0.000 0.624 379 A CB -0.797 18.228 19.000 0.043 0.000 0.822 379 A HN 0.570 nan 8.150 nan 0.000 0.444 380 Q N -0.331 119.301 119.800 -0.281 0.000 2.030 380 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 380 Q C 2.074 177.858 176.000 -0.361 0.000 0.986 380 Q CA 1.778 57.251 55.803 -0.551 0.000 0.843 380 Q CB -0.274 28.291 28.738 -0.287 0.000 0.904 380 Q HN 0.687 nan 8.270 nan 0.000 0.420 381 L N 0.784 121.840 121.223 -0.278 0.000 2.012 381 L HA -0.235 4.105 4.340 0.000 0.000 0.210 381 L C 2.158 178.992 176.870 -0.059 0.000 1.073 381 L CA 1.386 56.061 54.840 -0.275 0.000 0.748 381 L CB -0.497 41.219 42.059 -0.571 0.000 0.891 381 L HN 0.241 nan 8.230 nan 0.000 0.431 382 D N -1.524 118.833 120.400 -0.072 0.000 2.219 382 D HA -0.190 4.450 4.640 0.000 0.000 0.205 382 D C 2.033 178.289 176.300 -0.073 0.000 0.970 382 D CA 0.844 54.843 54.000 -0.002 0.000 0.851 382 D CB -0.201 40.632 40.800 0.054 0.000 0.943 382 D HN 0.372 nan 8.370 nan 0.000 0.488 383 H N 0.405 119.348 119.070 -0.212 0.000 2.387 383 H HA -0.117 4.439 4.556 0.000 0.000 0.299 383 H C 2.120 177.312 175.328 -0.226 0.000 1.090 383 H CA 0.875 56.789 56.048 -0.224 0.000 1.332 383 H CB -0.004 29.512 29.762 -0.411 0.000 1.386 383 H HN 0.107 nan 8.280 nan 0.000 0.516 384 L N 1.014 122.120 121.223 -0.194 0.000 2.072 384 L HA 0.000 4.340 4.340 0.000 0.000 0.205 384 L C 2.681 179.145 176.870 -0.676 0.000 1.079 384 L CA 1.886 56.559 54.840 -0.279 0.000 0.752 384 L CB -1.049 40.974 42.059 -0.059 0.000 0.906 384 L HN 0.255 nan 8.230 nan 0.000 0.436 385 A N -0.519 121.795 122.820 -0.843 0.000 1.883 385 A HA -0.246 4.074 4.320 0.000 0.000 0.217 385 A C 2.180 179.307 177.584 -0.762 0.000 1.186 385 A CA 1.957 53.178 52.037 -1.361 0.000 0.624 385 A CB -0.711 17.884 19.000 -0.676 0.000 0.822 385 A HN 0.597 nan 8.150 nan 0.000 0.444 386 E N -0.328 119.576 120.200 -0.493 0.000 2.077 386 E HA -0.084 4.266 4.350 0.000 0.000 0.193 386 E C 2.322 178.696 176.600 -0.375 0.000 0.989 386 E CA 0.958 57.119 56.400 -0.398 0.000 0.800 386 E CB -0.307 29.213 29.700 -0.300 0.000 0.746 386 E HN 0.620 nan 8.360 nan 0.000 0.452 387 A N 0.820 123.380 122.820 -0.433 0.000 1.883 387 A HA -0.178 4.142 4.320 0.000 0.000 0.217 387 A C 2.506 179.923 177.584 -0.279 0.000 1.186 387 A CA 1.401 53.234 52.037 -0.341 0.000 0.624 387 A CB -0.785 18.010 19.000 -0.341 0.000 0.822 387 A HN 0.131 nan 8.150 nan 0.000 0.444 388 V N 0.187 119.876 119.914 -0.374 0.000 2.295 388 V HA -0.272 3.848 4.120 0.000 0.000 0.246 388 V C 2.439 178.429 176.094 -0.173 0.000 1.049 388 V CA 2.122 64.243 62.300 -0.299 0.000 1.024 388 V CB -0.676 30.892 31.823 -0.425 0.000 0.648 388 V HN 0.576 nan 8.190 nan 0.000 0.447 389 I N 0.644 121.085 120.570 -0.215 0.000 2.286 389 I HA -0.188 3.982 4.170 0.000 0.000 0.248 389 I C 1.737 177.783 176.117 -0.119 0.000 1.115 389 I CA 1.361 62.577 61.300 -0.140 0.000 1.392 389 I CB -0.358 37.532 38.000 -0.184 0.000 1.065 389 I HN 0.378 nan 8.210 nan 0.000 0.418 390 N N 1.021 119.633 118.700 -0.147 0.000 2.280 390 N HA -0.040 4.700 4.740 0.000 0.000 0.192 390 N C 0.037 175.497 175.510 -0.083 0.000 1.109 390 N CA 0.168 53.153 53.050 -0.109 0.000 0.855 390 N CB -0.205 38.208 38.487 -0.123 0.000 0.974 390 N HN 0.234 nan 8.380 nan 0.000 0.482 391 N N 1.468 120.119 118.700 -0.082 0.000 2.671 391 N HA -0.204 4.536 4.740 0.000 0.000 0.261 391 N C -1.367 174.112 175.510 -0.051 0.000 1.053 391 N CA 0.843 53.862 53.050 -0.051 0.000 0.732 391 N CB -1.055 37.415 38.487 -0.027 0.000 0.887 391 N HN 0.335 nan 8.380 nan 0.000 0.546 392 K N 0.116 120.472 120.400 -0.073 0.000 2.482 392 K HA 0.595 4.915 4.320 0.000 0.000 0.257 392 K C -2.694 173.875 176.600 -0.052 0.000 0.969 392 K CA -1.793 54.458 56.287 -0.059 0.000 0.842 392 K CB 2.148 34.603 32.500 -0.074 0.000 1.359 392 K HN 0.045 nan 8.250 nan 0.000 0.441 393 P HA 0.063 nan 4.420 nan 0.000 0.274 393 P C -0.229 177.101 177.300 0.049 0.000 1.237 393 P CA -0.516 62.596 63.100 0.020 0.000 0.793 393 P CB 0.798 32.516 31.700 0.031 0.000 0.977 394 V N -0.179 119.807 119.914 0.120 0.000 2.743 394 V HA 0.372 4.492 4.120 0.000 0.000 0.301 394 V C 1.873 178.181 176.094 0.357 0.000 1.057 394 V CA -0.643 61.842 62.300 0.308 0.000 1.006 394 V CB 1.004 33.004 31.823 0.295 0.000 1.024 394 V HN 0.592 nan 8.190 nan 0.000 0.473 395 R N 1.541 122.351 120.500 0.516 0.000 2.189 395 R HA 0.021 4.361 4.340 0.000 0.000 0.223 395 R C 0.624 177.039 176.300 0.192 0.000 1.092 395 R CA 1.337 57.552 56.100 0.192 0.000 0.989 395 R CB 0.058 30.340 30.300 -0.029 0.000 0.876 395 R HN 0.821 nan 8.270 nan 0.000 0.457 396 S N 2.420 118.320 115.700 0.334 0.000 2.078 396 S HA 0.311 4.781 4.470 0.000 0.000 0.168 396 S C -2.501 172.290 174.600 0.318 0.000 1.542 396 S CA -1.235 57.197 58.200 0.387 0.000 1.223 396 S CB 1.646 65.164 63.200 0.531 0.000 1.152 396 S HN 0.262 nan 8.310 nan 0.000 0.452 397 P HA 0.189 nan 4.420 nan 0.000 0.275 397 P C 1.214 178.645 177.300 0.218 0.000 1.266 397 P CA -0.213 63.015 63.100 0.214 0.000 0.793 397 P CB 0.560 32.362 31.700 0.169 0.000 1.074 398 G N 0.707 109.620 108.800 0.188 0.000 2.442 398 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 398 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 398 G C 1.234 176.226 174.900 0.153 0.000 1.141 398 G CA 0.739 45.942 45.100 0.171 0.000 0.763 398 G HN 0.472 nan 8.290 nan 0.000 0.554 399 E N 0.082 120.380 120.200 0.164 0.000 2.204 399 E HA -0.038 4.312 4.350 0.000 0.000 0.195 399 E C 2.231 178.933 176.600 0.169 0.000 0.990 399 E CA 1.193 57.705 56.400 0.187 0.000 0.821 399 E CB -0.074 29.787 29.700 0.268 0.000 0.750 399 E HN 0.583 nan 8.360 nan 0.000 0.477 400 E N -0.018 120.312 120.200 0.216 0.000 2.072 400 E HA -0.062 4.289 4.350 0.000 0.000 0.190 400 E C 2.095 178.765 176.600 0.116 0.000 0.982 400 E CA 1.491 57.989 56.400 0.164 0.000 0.803 400 E CB -0.668 29.176 29.700 0.240 0.000 0.755 400 E HN 0.199 nan 8.360 nan 0.000 0.453 401 G N 0.684 109.636 108.800 0.254 0.000 2.422 401 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 401 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 401 G C 1.669 176.638 174.900 0.114 0.000 1.146 401 G CA 0.925 46.201 45.100 0.293 0.000 0.769 401 G HN 0.349 nan 8.290 nan 0.000 0.547 402 M N -0.115 119.513 119.600 0.045 0.000 2.117 402 M HA -0.085 4.395 4.480 0.000 0.000 0.262 402 M C 2.640 178.869 176.300 -0.118 0.000 1.065 402 M CA 2.051 57.334 55.300 -0.029 0.000 1.114 402 M CB -0.079 32.503 32.600 -0.030 0.000 1.361 402 M HN 0.322 nan 8.290 nan 0.000 0.408 403 Q N 0.989 120.649 119.800 -0.233 0.000 2.077 403 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 403 Q C 1.340 177.266 176.000 -0.123 0.000 0.989 403 Q CA 2.534 58.136 55.803 -0.335 0.000 0.853 403 Q CB -0.452 27.745 28.738 -0.903 0.000 0.907 403 Q HN 0.519 nan 8.270 nan 0.000 0.418 404 D N -0.964 119.388 120.400 -0.081 0.000 2.097 404 D HA -0.122 4.518 4.640 0.000 0.000 0.195 404 D C 1.901 178.170 176.300 -0.052 0.000 0.989 404 D CA 1.497 55.475 54.000 -0.037 0.000 0.827 404 D CB -0.190 40.639 40.800 0.049 0.000 0.966 404 D HN 0.196 nan 8.370 nan 0.000 0.456 405 V N 1.041 120.934 119.914 -0.036 0.000 2.407 405 V HA -0.212 3.908 4.120 0.000 0.000 0.248 405 V C 2.486 178.536 176.094 -0.073 0.000 1.055 405 V CA 1.460 63.731 62.300 -0.048 0.000 1.049 405 V CB -0.327 31.482 31.823 -0.023 0.000 0.662 405 V HN 0.158 nan 8.190 nan 0.000 0.455 406 R N -0.495 119.946 120.500 -0.098 0.000 2.075 406 R HA -0.037 4.303 4.340 0.000 0.000 0.232 406 R C 2.297 178.642 176.300 0.074 0.000 1.126 406 R CA 1.244 57.252 56.100 -0.153 0.000 0.963 406 R CB -0.358 29.665 30.300 -0.460 0.000 0.858 406 R HN 0.426 nan 8.270 nan 0.000 0.435 407 L N 0.366 121.678 121.223 0.147 0.000 2.093 407 L HA -0.153 4.187 4.340 0.000 0.000 0.208 407 L C 2.377 179.191 176.870 -0.093 0.000 1.085 407 L CA 1.120 56.031 54.840 0.118 0.000 0.755 407 L CB -0.310 41.755 42.059 0.010 0.000 0.904 407 L HN 0.181 nan 8.230 nan 0.000 0.435 408 I N -0.754 119.701 120.570 -0.191 0.000 2.252 408 I HA -0.259 3.911 4.170 0.000 0.000 0.245 408 I C 2.646 178.551 176.117 -0.353 0.000 1.102 408 I CA 0.928 61.990 61.300 -0.397 0.000 1.385 408 I CB -0.220 37.550 38.000 -0.382 0.000 1.064 408 I HN 0.344 nan 8.210 nan 0.000 0.414 409 Q N 0.481 120.210 119.800 -0.118 0.000 2.170 409 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 409 Q C 2.389 178.417 176.000 0.047 0.000 0.976 409 Q CA 1.720 57.534 55.803 0.018 0.000 0.858 409 Q CB -0.429 28.324 28.738 0.024 0.000 0.907 409 Q HN 0.556 nan 8.270 nan 0.000 0.433 410 A N 0.484 123.338 122.820 0.056 0.000 1.930 410 A HA -0.090 4.230 4.320 0.000 0.000 0.217 410 A C 2.149 179.749 177.584 0.027 0.000 1.175 410 A CA 0.787 52.884 52.037 0.100 0.000 0.627 410 A CB -0.492 18.628 19.000 0.200 0.000 0.815 410 A HN 0.296 nan 8.150 nan 0.000 0.443 411 I N -1.745 118.777 120.570 -0.080 0.000 2.252 411 I HA -0.233 3.937 4.170 0.000 0.000 0.245 411 I C 2.282 178.403 176.117 0.005 0.000 1.102 411 I CA 1.186 62.422 61.300 -0.106 0.000 1.385 411 I CB -0.364 37.440 38.000 -0.326 0.000 1.064 411 I HN 0.339 nan 8.210 nan 0.000 0.414 412 Y N 0.889 121.177 120.300 -0.020 0.000 2.242 412 Y HA -0.242 4.308 4.550 0.000 0.000 0.291 412 Y C 2.590 178.499 175.900 0.015 0.000 1.137 412 Y CA 1.200 59.295 58.100 -0.008 0.000 1.181 412 Y CB -0.809 37.639 38.460 -0.020 0.000 0.989 412 Y HN 0.260 nan 8.280 nan 0.000 0.527 413 E N -0.043 120.268 120.200 0.185 0.000 2.077 413 E HA -0.212 4.139 4.350 0.000 0.000 0.193 413 E C 2.313 178.977 176.600 0.105 0.000 0.989 413 E CA 1.163 57.636 56.400 0.122 0.000 0.800 413 E CB -0.157 29.602 29.700 0.099 0.000 0.746 413 E HN 0.365 nan 8.360 nan 0.000 0.452 414 A N 0.946 123.826 122.820 0.101 0.000 1.969 414 A HA -0.030 4.290 4.320 0.000 0.000 0.218 414 A C 2.323 179.980 177.584 0.121 0.000 1.169 414 A CA 1.577 53.671 52.037 0.094 0.000 0.635 414 A CB -0.559 18.490 19.000 0.081 0.000 0.810 414 A HN 0.416 nan 8.150 nan 0.000 0.445 415 A N -0.365 122.543 122.820 0.146 0.000 1.897 415 A HA -0.100 4.220 4.320 0.000 0.000 0.215 415 A C 2.268 179.936 177.584 0.140 0.000 1.181 415 A CA 1.477 53.613 52.037 0.165 0.000 0.620 415 A CB -0.469 18.633 19.000 0.169 0.000 0.821 415 A HN 0.510 nan 8.150 nan 0.000 0.443 416 R N -0.170 120.397 120.500 0.113 0.000 2.061 416 R HA -0.135 4.205 4.340 0.000 0.000 0.230 416 R C 2.334 178.684 176.300 0.083 0.000 1.140 416 R CA 2.294 58.444 56.100 0.083 0.000 0.940 416 R CB -0.660 29.677 30.300 0.063 0.000 0.839 416 R HN 0.613 nan 8.270 nan 0.000 0.429 417 T N -3.066 111.534 114.554 0.078 0.000 3.055 417 T HA 0.095 4.445 4.350 0.000 0.000 0.265 417 T C 1.335 176.077 174.700 0.069 0.000 1.111 417 T CA 0.848 62.987 62.100 0.065 0.000 1.118 417 T CB 0.045 68.947 68.868 0.056 0.000 0.909 417 T HN 0.521 nan 8.240 nan 0.000 0.501 418 G N 1.651 110.505 108.800 0.089 0.000 2.168 418 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 418 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 418 G C 0.086 175.022 174.900 0.060 0.000 0.997 418 G CA 0.239 45.391 45.100 0.087 0.000 0.708 418 G HN 0.724 nan 8.290 nan 0.000 0.520 419 R N -0.453 120.081 120.500 0.056 0.000 2.892 419 R HA 0.529 4.869 4.340 0.000 0.000 0.265 419 R C -2.873 173.450 176.300 0.038 0.000 1.025 419 R CA -2.122 54.002 56.100 0.039 0.000 0.982 419 R CB 1.427 31.747 30.300 0.033 0.000 1.185 419 R HN 0.009 nan 8.270 nan 0.000 0.484 420 P HA 0.116 nan 4.420 nan 0.000 0.275 420 P C -0.917 176.389 177.300 0.009 0.000 1.227 420 P CA -0.267 62.840 63.100 0.012 0.000 0.781 420 P CB 0.766 32.464 31.700 -0.004 0.000 0.906 421 V N 3.467 123.381 119.914 0.001 0.000 2.495 421 V HA 0.290 4.410 4.120 0.000 0.000 0.298 421 V C 0.297 176.364 176.094 -0.045 0.000 1.031 421 V CA -0.793 61.510 62.300 0.006 0.000 0.871 421 V CB 1.618 33.464 31.823 0.037 0.000 0.988 421 V HN 0.562 nan 8.190 nan 0.000 0.432 422 N N 2.808 121.485 118.700 -0.037 0.000 2.458 422 N HA 0.119 4.859 4.740 0.000 0.000 0.270 422 N C 0.497 175.890 175.510 -0.195 0.000 1.102 422 N CA 0.314 53.303 53.050 -0.102 0.000 0.967 422 N CB 1.733 40.191 38.487 -0.048 0.000 1.078 422 N HN 0.861 nan 8.380 nan 0.000 0.471 423 T N -0.720 113.555 114.554 -0.464 0.000 3.296 423 T HA 0.077 4.427 4.350 0.000 0.000 0.285 423 T C 0.149 174.145 174.700 -1.173 0.000 1.014 423 T CA -0.553 60.840 62.100 -1.178 0.000 0.920 423 T CB -0.093 68.063 68.868 -1.187 0.000 1.143 423 T HN 0.277 nan 8.240 nan 0.000 0.522 424 D N 2.001 122.086 120.400 -0.526 0.000 2.934 424 D HA 0.136 4.776 4.640 0.000 0.000 0.237 424 D C 0.341 176.571 176.300 -0.117 0.000 1.158 424 D CA -0.856 52.956 54.000 -0.312 0.000 0.971 424 D CB -0.494 40.213 40.800 -0.155 0.000 1.123 424 D HN 0.754 nan 8.370 nan 0.000 0.467 425 W N 0.282 121.594 121.300 0.020 0.000 3.353 425 W HA 0.411 5.071 4.660 0.000 0.000 0.304 425 W C 1.120 177.673 176.519 0.057 0.000 1.273 425 W CA -0.496 56.869 57.345 0.033 0.000 1.773 425 W CB -0.750 28.727 29.460 0.028 0.000 1.095 425 W HN 0.163 nan 8.180 nan 0.000 0.676 426 G N 0.919 109.870 108.800 0.250 0.000 2.248 426 G HA2 -0.363 3.597 3.960 0.000 0.000 0.263 426 G HA3 -0.363 3.597 3.960 0.000 0.000 0.263 426 G C -0.412 174.652 174.900 0.273 0.000 1.082 426 G CA -0.093 45.125 45.100 0.198 0.000 0.863 426 G HN 0.550 nan 8.290 nan 0.000 0.495 427 Y N 0.288 120.739 120.300 0.252 0.000 2.359 427 Y HA 0.505 5.055 4.550 0.000 0.000 0.330 427 Y C 0.142 176.118 175.900 0.126 0.000 1.143 427 Y CA -0.562 57.665 58.100 0.213 0.000 1.318 427 Y CB 1.212 39.846 38.460 0.291 0.000 1.234 427 Y HN 0.250 nan 8.280 nan 0.000 0.522 428 V N 7.866 127.399 119.914 -0.634 0.000 2.444 428 V HA 0.330 4.451 4.120 0.000 0.000 0.294 428 V C -0.391 175.204 176.094 -0.832 0.000 1.022 428 V CA -1.103 60.875 62.300 -0.536 0.000 0.850 428 V CB 1.295 32.973 31.823 -0.241 0.000 0.992 428 V HN 0.639 nan 8.190 nan 0.000 0.426 429 R N 3.477 123.569 120.500 -0.681 0.000 2.357 429 R HA 0.153 4.494 4.340 0.000 0.000 0.330 429 R C 0.169 176.233 176.300 -0.393 0.000 1.102 429 R CA -0.066 55.663 56.100 -0.618 0.000 0.974 429 R CB -0.082 29.638 30.300 -0.967 0.000 1.002 429 R HN 0.736 nan 8.270 nan 0.000 0.463 430 Q N 3.227 122.863 119.800 -0.274 0.000 2.262 430 Q HA 0.254 4.594 4.340 0.000 0.000 0.272 430 Q C 0.885 176.806 176.000 -0.131 0.000 1.076 430 Q CA 1.457 57.166 55.803 -0.157 0.000 0.905 430 Q CB 0.505 29.192 28.738 -0.086 0.000 1.182 430 Q HN 0.812 nan 8.270 nan 0.000 0.390 431 G N 2.661 111.393 108.800 -0.114 0.000 2.157 431 G HA2 -0.042 3.918 3.960 0.000 0.000 0.248 431 G HA3 -0.042 3.918 3.960 0.000 0.000 0.248 431 G C 0.569 175.400 174.900 -0.116 0.000 0.979 431 G CA 0.080 45.129 45.100 -0.084 0.000 0.650 431 G HN 1.749 nan 8.290 nan 0.000 0.529 432 G N -1.848 106.835 108.800 -0.195 0.000 2.796 432 G HA2 0.143 4.103 3.960 0.000 0.000 0.571 432 G HA3 0.143 4.103 3.960 0.000 0.000 0.571 432 G C -0.104 174.595 174.900 -0.336 0.000 1.370 432 G CA -0.014 44.962 45.100 -0.207 0.000 0.856 432 G HN 1.209 nan 8.290 nan 0.000 0.538 433 Y N 0.000 120.248 120.300 -0.087 0.000 2.660 433 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 433 Y CA 0.000 58.016 58.100 -0.140 0.000 1.940 433 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758