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 3p1a_1_A DATA FIRST_RESID 76 DATA SEQUENCE QLQPRRVSFR GEASETLQSP GYDPSRPESF FQQSFQRLSR LGHGSYGEVF DATA SEQUENCE KVRSKEDGRL YAVKRSMSPF RGPKDRARKL AEVGSHEKVG QHPCCVRLEQ DATA SEQUENCE AWEEGGILYL QTELCGPSLQ QHCEAWGASL PEAQVWGYLR DTLLALAHLH DATA SEQUENCE SQGLVHLDVK PANIFLGPRG RCKLGDFGLL VELGXXXXXX VQEGDPRYMA DATA SEQUENCE PELLQGSYGT AADVFSLGLT ILEVACNMEL PHGGEGWQQL RQGYLPPEFT DATA SEQUENCE AGLSSELRSV LVMMLEPDPK LRATAEALLA LPVLRQP 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 76 Q HA 0.000 nan 4.340 nan 0.000 0.214 76 Q C 0.000 176.043 176.000 0.071 0.000 1.003 76 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 76 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 77 L N 2.692 123.965 121.223 0.084 0.000 2.556 77 L HA 0.699 5.040 4.340 0.002 0.000 0.245 77 L C 0.539 177.473 176.870 0.107 0.000 1.174 77 L CA 0.088 54.992 54.840 0.108 0.000 1.117 77 L CB -0.285 41.844 42.059 0.117 0.000 1.409 77 L HN 0.801 nan 8.230 nan 0.000 0.411 78 Q N 1.416 121.272 119.800 0.094 0.000 2.230 78 Q HA 0.555 4.896 4.340 0.002 0.000 0.248 78 Q C -2.684 173.378 176.000 0.102 0.000 0.915 78 Q CA -2.387 53.471 55.803 0.092 0.000 0.900 78 Q CB 1.234 30.012 28.738 0.068 0.000 1.229 78 Q HN 0.435 nan 8.270 nan 0.000 0.439 79 P HA 0.164 nan 4.420 nan 0.000 0.263 79 P C -0.780 176.535 177.300 0.025 0.000 1.195 79 P CA 0.320 63.475 63.100 0.092 0.000 0.762 79 P CB 0.388 32.126 31.700 0.063 0.000 0.799 80 R N 2.243 122.773 120.500 0.050 0.000 2.584 80 R HA 0.320 4.661 4.340 0.002 0.000 0.276 80 R C -0.339 175.989 176.300 0.047 0.000 1.046 80 R CA -0.934 55.177 56.100 0.017 0.000 0.906 80 R CB 2.024 32.347 30.300 0.038 0.000 1.215 80 R HN 0.389 nan 8.270 nan 0.000 0.449 81 R N 2.549 123.040 120.500 -0.015 0.000 2.679 81 R HA 0.197 4.538 4.340 0.002 0.000 0.268 81 R C -1.030 175.276 176.300 0.010 0.000 1.044 81 R CA -0.006 56.107 56.100 0.022 0.000 1.105 81 R CB 0.778 31.057 30.300 -0.034 0.000 0.989 81 R HN 0.280 nan 8.270 nan 0.000 0.447 82 V N 3.260 123.191 119.914 0.029 0.000 2.409 82 V HA 0.393 4.515 4.120 0.002 0.000 0.291 82 V C -0.560 175.488 176.094 -0.076 0.000 1.020 82 V CA -0.279 61.984 62.300 -0.061 0.000 0.848 82 V CB 1.411 33.229 31.823 -0.008 0.000 0.990 82 V HN 0.818 nan 8.190 nan 0.000 0.430 83 S N 3.441 119.021 115.700 -0.200 0.000 2.584 83 S HA 0.547 5.019 4.470 0.002 0.000 0.280 83 S C -0.262 174.199 174.600 -0.232 0.000 1.162 83 S CA -0.429 57.711 58.200 -0.101 0.000 0.951 83 S CB 0.930 64.113 63.200 -0.028 0.000 1.108 83 S HN 0.425 nan 8.310 nan 0.000 0.464 84 F N 2.666 122.625 119.950 0.015 0.000 2.698 84 F HA 0.351 4.880 4.527 0.002 0.000 0.295 84 F C 2.184 177.988 175.800 0.006 0.000 1.124 84 F CA 0.097 58.101 58.000 0.007 0.000 1.426 84 F CB 0.209 39.210 39.000 0.002 0.000 1.120 84 F HN 0.444 nan 8.300 nan 0.000 0.583 85 R N 0.121 120.717 120.500 0.159 0.000 2.317 85 R HA 0.176 4.517 4.340 0.002 0.000 0.208 85 R C 1.441 177.770 176.300 0.047 0.000 0.914 85 R CA 0.453 56.609 56.100 0.093 0.000 1.060 85 R CB -0.265 30.086 30.300 0.084 0.000 1.015 85 R HN 0.237 nan 8.270 nan 0.000 0.498 86 G N 1.744 110.555 108.800 0.019 0.000 2.402 86 G HA2 -0.337 3.625 3.960 0.002 0.000 0.300 86 G HA3 -0.337 3.625 3.960 0.002 0.000 0.300 86 G C 0.483 175.382 174.900 -0.002 0.000 0.987 86 G CA 0.992 46.085 45.100 -0.011 0.000 0.881 86 G HN 0.475 nan 8.290 nan 0.000 0.512 87 E N 0.156 120.360 120.200 0.008 0.000 2.014 87 E HA 0.268 4.619 4.350 0.002 0.000 0.190 87 E C 2.143 178.743 176.600 0.001 0.000 0.980 87 E CA 0.598 57.004 56.400 0.010 0.000 0.807 87 E CB -0.025 29.687 29.700 0.019 0.000 0.770 87 E HN 0.724 nan 8.360 nan 0.000 0.451 88 A N 1.283 124.103 122.820 -0.001 0.000 2.386 88 A HA 0.151 4.473 4.320 0.002 0.000 0.246 88 A C 0.325 177.897 177.584 -0.019 0.000 1.089 88 A CA -0.128 51.904 52.037 -0.008 0.000 0.790 88 A CB 0.629 19.624 19.000 -0.008 0.000 1.042 88 A HN 0.144 nan 8.150 nan 0.000 0.497 89 S N -0.819 114.866 115.700 -0.024 0.000 2.562 89 S HA 0.041 4.513 4.470 0.002 0.000 0.281 89 S C 0.984 175.557 174.600 -0.045 0.000 1.333 89 S CA 0.097 58.279 58.200 -0.031 0.000 1.052 89 S CB 0.161 63.343 63.200 -0.029 0.000 0.884 89 S HN 0.667 nan 8.310 nan 0.000 0.506 90 E N 1.568 121.743 120.200 -0.043 0.000 2.265 90 E HA -0.077 4.274 4.350 0.002 0.000 0.196 90 E C 0.655 177.214 176.600 -0.070 0.000 0.996 90 E CA 0.982 57.352 56.400 -0.051 0.000 0.832 90 E CB -0.104 29.572 29.700 -0.039 0.000 0.756 90 E HN 0.836 nan 8.360 nan 0.000 0.491 91 T N -0.677 113.839 114.554 -0.065 0.000 2.832 91 T HA 0.376 4.727 4.350 0.002 0.000 0.296 91 T C 0.159 174.779 174.700 -0.133 0.000 0.968 91 T CA -0.571 61.485 62.100 -0.073 0.000 1.107 91 T CB 0.877 69.726 68.868 -0.031 0.000 0.916 91 T HN -0.074 nan 8.240 nan 0.000 0.517 92 L N 2.984 124.072 121.223 -0.226 0.000 2.326 92 L HA 0.460 4.801 4.340 0.002 0.000 0.278 92 L C 0.605 177.402 176.870 -0.122 0.000 1.092 92 L CA -0.542 54.030 54.840 -0.445 0.000 0.810 92 L CB 0.927 42.305 42.059 -1.135 0.000 1.153 92 L HN 0.698 nan 8.230 nan 0.000 0.439 93 Q N 1.791 121.570 119.800 -0.035 0.000 2.389 93 Q HA 0.670 5.012 4.340 0.002 0.000 0.277 93 Q C -1.288 174.821 176.000 0.181 0.000 1.082 93 Q CA -0.595 55.310 55.803 0.169 0.000 0.810 93 Q CB 2.898 31.681 28.738 0.075 0.000 1.374 93 Q HN 0.604 nan 8.270 nan 0.000 0.422 94 S N 1.044 116.853 115.700 0.181 0.000 2.558 94 S HA 0.521 4.992 4.470 0.002 0.000 0.277 94 S C -2.876 171.712 174.600 -0.021 0.000 1.143 94 S CA -1.063 57.134 58.200 -0.004 0.000 0.865 94 S CB 1.281 64.345 63.200 -0.228 0.000 1.102 94 S HN 0.275 nan 8.310 nan 0.000 0.454 95 P HA 0.297 nan 4.420 nan 0.000 0.264 95 P C 0.943 178.172 177.300 -0.118 0.000 1.183 95 P CA 1.669 64.720 63.100 -0.081 0.000 0.763 95 P CB 0.214 31.860 31.700 -0.090 0.000 0.807 96 G N 1.166 109.915 108.800 -0.085 0.000 2.225 96 G HA2 -0.275 3.686 3.960 0.002 0.000 0.254 96 G HA3 -0.275 3.686 3.960 0.002 0.000 0.254 96 G C -0.330 174.544 174.900 -0.044 0.000 0.988 96 G CA -0.113 44.930 45.100 -0.095 0.000 0.625 96 G HN 0.584 nan 8.290 nan 0.000 0.527 97 Y N 1.906 122.107 120.300 -0.165 0.000 2.335 97 Y HA 0.651 5.202 4.550 0.002 0.000 0.338 97 Y C -1.099 174.767 175.900 -0.057 0.000 0.977 97 Y CA -1.775 56.249 58.100 -0.127 0.000 1.114 97 Y CB 1.876 40.262 38.460 -0.123 0.000 1.182 97 Y HN 0.070 nan 8.280 nan 0.000 0.463 98 D N 8.496 128.580 120.400 -0.528 0.000 2.620 98 D HA 0.325 4.966 4.640 0.002 0.000 0.252 98 D C -2.288 173.593 176.300 -0.698 0.000 1.207 98 D CA -2.408 51.272 54.000 -0.534 0.000 0.884 98 D CB 2.627 43.280 40.800 -0.244 0.000 1.262 98 D HN 0.329 nan 8.370 nan 0.000 0.552 99 P HA -0.093 nan 4.420 nan 0.000 0.230 99 P C 1.072 178.264 177.300 -0.180 0.000 1.158 99 P CA 0.571 63.406 63.100 -0.442 0.000 0.769 99 P CB 0.179 31.739 31.700 -0.233 0.000 0.807 100 S N -1.376 114.223 115.700 -0.169 0.000 2.522 100 S HA 0.012 4.483 4.470 0.002 0.000 0.227 100 S C 1.131 175.690 174.600 -0.069 0.000 0.986 100 S CA -0.175 57.971 58.200 -0.092 0.000 0.929 100 S CB -0.553 62.599 63.200 -0.080 0.000 0.769 100 S HN 0.085 nan 8.310 nan 0.000 0.529 101 R N 1.791 122.239 120.500 -0.087 0.000 2.500 101 R HA 0.315 4.656 4.340 0.002 0.000 0.275 101 R C -1.731 174.565 176.300 -0.007 0.000 1.051 101 R CA -1.870 54.202 56.100 -0.046 0.000 1.088 101 R CB 0.223 30.490 30.300 -0.054 0.000 1.063 101 R HN 0.176 nan 8.270 nan 0.000 0.511 102 P HA -0.001 nan 4.420 nan 0.000 0.236 102 P C -0.544 176.796 177.300 0.066 0.000 1.177 102 P CA 0.640 63.762 63.100 0.037 0.000 0.773 102 P CB 0.404 32.121 31.700 0.028 0.000 0.878 103 E N 0.953 121.192 120.200 0.064 0.000 2.404 103 E HA 0.167 4.518 4.350 0.002 0.000 0.261 103 E C 0.718 177.408 176.600 0.151 0.000 1.074 103 E CA -0.082 56.368 56.400 0.084 0.000 0.917 103 E CB 0.213 29.941 29.700 0.046 0.000 0.965 103 E HN 0.121 nan 8.360 nan 0.000 0.433 104 S N 1.708 117.508 115.700 0.165 0.000 2.589 104 S HA 0.015 4.486 4.470 0.002 0.000 0.265 104 S C 0.917 175.646 174.600 0.215 0.000 1.342 104 S CA -0.582 57.756 58.200 0.230 0.000 1.005 104 S CB 0.280 63.645 63.200 0.275 0.000 0.909 104 S HN 0.570 nan 8.310 nan 0.000 0.555 105 F N 1.742 121.695 119.950 0.006 0.000 2.120 105 F HA -0.096 4.432 4.527 0.002 0.000 0.300 105 F C 1.735 177.453 175.800 -0.138 0.000 1.095 105 F CA 1.737 59.506 58.000 -0.384 0.000 1.249 105 F CB -0.501 38.018 39.000 -0.802 0.000 0.995 105 F HN 0.721 nan 8.300 nan 0.000 0.480 106 F N 1.181 121.107 119.950 -0.040 0.000 2.102 106 F HA -0.207 4.321 4.527 0.002 0.000 0.298 106 F C 2.641 178.470 175.800 0.050 0.000 1.105 106 F CA 2.075 60.119 58.000 0.074 0.000 1.239 106 F CB -1.099 37.936 39.000 0.058 0.000 0.991 106 F HN 0.072 nan 8.300 nan 0.000 0.474 107 Q N 0.584 120.324 119.800 -0.101 0.000 2.061 107 Q HA -0.242 4.099 4.340 0.002 0.000 0.204 107 Q C 2.138 178.009 176.000 -0.215 0.000 0.984 107 Q CA 2.203 57.877 55.803 -0.215 0.000 0.846 107 Q CB -0.428 28.276 28.738 -0.057 0.000 0.902 107 Q HN 0.610 nan 8.270 nan 0.000 0.421 108 Q N -0.929 118.773 119.800 -0.163 0.000 2.245 108 Q HA 0.020 4.361 4.340 0.002 0.000 0.201 108 Q C 1.626 177.437 176.000 -0.315 0.000 0.955 108 Q CA 1.149 56.858 55.803 -0.155 0.000 0.870 108 Q CB 0.387 29.144 28.738 0.033 0.000 0.945 108 Q HN 0.214 nan 8.270 nan 0.000 0.461 109 S N -0.528 114.839 115.700 -0.555 0.000 2.540 109 S HA 0.209 4.680 4.470 0.002 0.000 0.218 109 S C -0.358 173.585 174.600 -1.095 0.000 0.977 109 S CA -0.046 57.604 58.200 -0.917 0.000 0.918 109 S CB 0.365 62.571 63.200 -1.656 0.000 0.806 109 S HN 0.090 nan 8.310 nan 0.000 0.496 110 F N 1.216 120.946 119.950 -0.366 0.000 2.588 110 F HA 0.460 4.988 4.527 0.002 0.000 0.310 110 F C -0.146 175.497 175.800 -0.261 0.000 1.082 110 F CA -1.114 56.737 58.000 -0.249 0.000 0.929 110 F CB 1.483 40.364 39.000 -0.198 0.000 1.254 110 F HN -0.188 nan 8.300 nan 0.000 0.455 111 Q N 2.924 122.737 119.800 0.021 0.000 2.303 111 Q HA 0.460 4.801 4.340 0.002 0.000 0.257 111 Q C -0.786 175.224 176.000 0.017 0.000 0.941 111 Q CA -0.716 55.076 55.803 -0.019 0.000 0.931 111 Q CB 0.871 29.607 28.738 -0.003 0.000 1.215 111 Q HN 0.616 nan 8.270 nan 0.000 0.437 112 R N 3.663 124.126 120.500 -0.063 0.000 2.340 112 R HA 0.202 4.544 4.340 0.002 0.000 0.300 112 R C 0.529 176.868 176.300 0.063 0.000 1.069 112 R CA 0.111 56.205 56.100 -0.010 0.000 0.984 112 R CB 0.765 30.972 30.300 -0.155 0.000 1.003 112 R HN 0.713 nan 8.270 nan 0.000 0.459 113 L N 0.577 121.879 121.223 0.131 0.000 2.445 113 L HA 0.224 4.566 4.340 0.002 0.000 0.207 113 L C 0.397 177.351 176.870 0.140 0.000 1.053 113 L CA 0.175 55.086 54.840 0.117 0.000 0.841 113 L CB 0.286 42.411 42.059 0.110 0.000 1.074 113 L HN 0.741 nan 8.230 nan 0.000 0.479 114 S N -0.869 114.952 115.700 0.203 0.000 2.595 114 S HA 0.365 4.836 4.470 0.002 0.000 0.270 114 S C -1.017 173.736 174.600 0.256 0.000 1.145 114 S CA -0.950 57.368 58.200 0.198 0.000 0.825 114 S CB 2.155 65.432 63.200 0.128 0.000 1.107 114 S HN 0.132 nan 8.310 nan 0.000 0.461 115 R N 1.086 121.681 120.500 0.158 0.000 2.202 115 R HA 0.501 4.843 4.340 0.002 0.000 0.334 115 R C 0.503 176.798 176.300 -0.009 0.000 1.036 115 R CA -0.587 55.489 56.100 -0.040 0.000 0.878 115 R CB 0.114 30.328 30.300 -0.143 0.000 1.067 115 R HN 0.789 nan 8.270 nan 0.000 0.457 116 L N 2.818 124.030 121.223 -0.020 0.000 2.179 116 L HA 0.222 4.563 4.340 0.002 0.000 0.208 116 L C 1.177 178.076 176.870 0.048 0.000 1.096 116 L CA 0.877 55.737 54.840 0.034 0.000 0.779 116 L CB -0.000 42.084 42.059 0.043 0.000 0.922 116 L HN 0.819 nan 8.230 nan 0.000 0.443 117 G N -1.861 106.956 108.800 0.027 0.000 2.576 117 G HA2 0.525 4.487 3.960 0.002 0.000 0.290 117 G HA3 0.525 4.487 3.960 0.002 0.000 0.290 117 G C -1.993 172.976 174.900 0.115 0.000 1.442 117 G CA -0.516 44.638 45.100 0.089 0.000 0.792 117 G HN 0.327 nan 8.290 nan 0.000 0.491 118 H N -2.408 116.650 119.070 -0.020 0.000 3.014 118 H HA 0.867 5.425 4.556 0.002 0.000 0.337 118 H C -0.010 175.172 175.328 -0.244 0.000 1.320 118 H CA -0.452 55.467 56.048 -0.215 0.000 1.128 118 H CB 1.700 31.328 29.762 -0.223 0.000 1.862 118 H HN 1.609 nan 8.280 nan 0.000 0.536 119 G N -0.483 107.939 108.800 -0.629 0.000 2.490 119 G HA2 0.301 4.262 3.960 0.002 0.000 0.308 119 G HA3 0.301 4.262 3.960 0.002 0.000 0.308 119 G C 0.414 175.060 174.900 -0.423 0.000 1.286 119 G CA -0.341 44.513 45.100 -0.411 0.000 0.825 119 G HN 1.095 nan 8.290 nan 0.000 0.479 120 S N -0.906 114.697 115.700 -0.161 0.000 2.400 120 S HA -0.225 4.247 4.470 0.002 0.000 0.232 120 S C 2.152 176.692 174.600 -0.101 0.000 1.025 120 S CA 2.445 60.592 58.200 -0.089 0.000 0.993 120 S CB -0.852 62.350 63.200 0.003 0.000 0.808 120 S HN 1.225 nan 8.310 nan 0.000 0.478 121 Y N 1.551 121.837 120.300 -0.023 0.000 2.352 121 Y HA 0.436 4.988 4.550 0.002 0.000 0.292 121 Y C 1.396 177.264 175.900 -0.054 0.000 1.136 121 Y CA -0.136 57.944 58.100 -0.035 0.000 1.227 121 Y CB -0.877 37.560 38.460 -0.038 0.000 0.991 121 Y HN 0.550 nan 8.280 nan 0.000 0.545 122 G N -0.301 108.103 108.800 -0.660 0.000 2.233 122 G HA2 0.111 4.073 3.960 0.002 0.000 0.162 122 G HA3 0.111 4.073 3.960 0.002 0.000 0.162 122 G C -1.501 173.040 174.900 -0.599 0.000 1.327 122 G CA -0.429 44.422 45.100 -0.414 0.000 1.187 122 G HN 0.317 nan 8.290 nan 0.000 0.479 123 E N -1.391 118.677 120.200 -0.220 0.000 2.383 123 E HA 0.595 4.946 4.350 0.002 0.000 0.275 123 E C -1.322 175.223 176.600 -0.091 0.000 0.918 123 E CA -0.874 55.404 56.400 -0.203 0.000 0.764 123 E CB 3.142 32.638 29.700 -0.340 0.000 1.252 123 E HN 0.450 nan 8.360 nan 0.000 0.449 124 V N 2.425 122.242 119.914 -0.162 0.000 2.448 124 V HA 0.451 4.573 4.120 0.002 0.000 0.295 124 V C -1.055 174.868 176.094 -0.285 0.000 1.025 124 V CA -0.696 61.535 62.300 -0.115 0.000 0.859 124 V CB 0.523 32.346 31.823 -0.001 0.000 0.988 124 V HN 0.504 nan 8.190 nan 0.000 0.431 125 F N 2.666 122.677 119.950 0.102 0.000 2.450 125 F HA 0.513 5.041 4.527 0.002 0.000 0.332 125 F C 0.410 176.290 175.800 0.132 0.000 1.093 125 F CA -0.781 57.308 58.000 0.149 0.000 1.003 125 F CB 1.661 40.820 39.000 0.265 0.000 1.151 125 F HN 0.324 nan 8.300 nan 0.000 0.474 126 K N 3.444 124.019 120.400 0.292 0.000 2.349 126 K HA 0.544 4.866 4.320 0.002 0.000 0.288 126 K C -1.025 175.733 176.600 0.264 0.000 1.058 126 K CA -0.338 56.085 56.287 0.226 0.000 0.953 126 K CB 0.576 33.170 32.500 0.156 0.000 0.997 126 K HN 0.612 nan 8.250 nan 0.000 0.477 127 V N 1.176 121.249 119.914 0.265 0.000 3.040 127 V HA 0.620 4.742 4.120 0.002 0.000 0.312 127 V C -1.111 175.158 176.094 0.291 0.000 1.115 127 V CA -1.247 61.224 62.300 0.285 0.000 0.998 127 V CB 1.807 33.840 31.823 0.350 0.000 1.042 127 V HN 0.866 nan 8.190 nan 0.000 0.433 128 R N 1.661 122.317 120.500 0.260 0.000 2.393 128 R HA 0.627 4.968 4.340 0.002 0.000 0.310 128 R C -0.098 176.373 176.300 0.286 0.000 0.968 128 R CA -0.119 56.121 56.100 0.234 0.000 0.867 128 R CB 1.703 32.072 30.300 0.116 0.000 1.124 128 R HN 1.085 nan 8.270 nan 0.000 0.450 129 S N 2.624 118.525 115.700 0.335 0.000 2.528 129 S HA 0.117 4.588 4.470 0.002 0.000 0.277 129 S C 0.689 175.232 174.600 -0.095 0.000 1.297 129 S CA -0.341 57.926 58.200 0.112 0.000 1.052 129 S CB 0.959 64.314 63.200 0.258 0.000 0.917 129 S HN 0.726 nan 8.310 nan 0.000 0.492 130 K N 2.612 122.815 120.400 -0.329 0.000 2.366 130 K HA -0.052 4.270 4.320 0.002 0.000 0.198 130 K C 1.706 178.196 176.600 -0.183 0.000 1.044 130 K CA 0.886 57.028 56.287 -0.241 0.000 0.973 130 K CB 0.021 32.341 32.500 -0.300 0.000 0.767 130 K HN 0.682 nan 8.250 nan 0.000 0.475 131 E N 2.038 122.113 120.200 -0.207 0.000 2.047 131 E HA -0.182 4.169 4.350 0.002 0.000 0.191 131 E C 1.023 177.601 176.600 -0.037 0.000 0.987 131 E CA 1.965 58.295 56.400 -0.118 0.000 0.799 131 E CB 0.136 29.765 29.700 -0.118 0.000 0.752 131 E HN 0.371 nan 8.360 nan 0.000 0.449 132 D N -2.663 117.745 120.400 0.014 0.000 2.520 132 D HA 0.179 4.821 4.640 0.002 0.000 0.223 132 D C 1.178 177.514 176.300 0.061 0.000 1.186 132 D CA 0.577 54.612 54.000 0.058 0.000 0.821 132 D CB 0.082 40.949 40.800 0.113 0.000 1.072 132 D HN 0.277 nan 8.370 nan 0.000 0.518 133 G N 0.693 109.525 108.800 0.052 0.000 2.166 133 G HA2 -0.352 3.610 3.960 0.002 0.000 0.260 133 G HA3 -0.352 3.610 3.960 0.002 0.000 0.260 133 G C 0.233 175.170 174.900 0.061 0.000 0.986 133 G CA 0.370 45.497 45.100 0.045 0.000 0.683 133 G HN 0.484 nan 8.290 nan 0.000 0.527 134 R N -0.969 119.594 120.500 0.105 0.000 2.674 134 R HA 0.738 5.079 4.340 0.002 0.000 0.266 134 R C 0.509 176.800 176.300 -0.016 0.000 1.016 134 R CA -0.903 55.202 56.100 0.008 0.000 1.062 134 R CB 0.910 31.171 30.300 -0.064 0.000 1.142 134 R HN 0.180 nan 8.270 nan 0.000 0.517 135 L N 1.839 122.953 121.223 -0.182 0.000 2.334 135 L HA 0.433 4.774 4.340 0.002 0.000 0.277 135 L C -0.853 175.757 176.870 -0.433 0.000 1.075 135 L CA -0.251 54.512 54.840 -0.129 0.000 0.804 135 L CB 0.359 42.380 42.059 -0.064 0.000 1.174 135 L HN 0.498 nan 8.230 nan 0.000 0.438 136 Y N 0.322 120.700 120.300 0.130 0.000 2.655 136 Y HA 0.654 5.206 4.550 0.002 0.000 0.336 136 Y C -0.150 175.808 175.900 0.097 0.000 1.154 136 Y CA -0.988 57.181 58.100 0.115 0.000 1.055 136 Y CB 1.872 40.431 38.460 0.164 0.000 1.295 136 Y HN 0.518 nan 8.280 nan 0.000 0.465 137 A N 0.913 123.875 122.820 0.237 0.000 2.317 137 A HA 0.798 5.119 4.320 0.002 0.000 0.327 137 A C -1.573 176.081 177.584 0.116 0.000 1.178 137 A CA -0.642 51.478 52.037 0.139 0.000 0.817 137 A CB 0.763 19.778 19.000 0.025 0.000 1.189 137 A HN 0.451 nan 8.150 nan 0.000 0.489 138 V N 2.855 122.837 119.914 0.115 0.000 2.444 138 V HA 0.370 4.491 4.120 0.002 0.000 0.294 138 V C 0.015 176.096 176.094 -0.021 0.000 1.022 138 V CA -0.630 61.666 62.300 -0.007 0.000 0.850 138 V CB 1.559 33.322 31.823 -0.100 0.000 0.992 138 V HN 0.929 nan 8.190 nan 0.000 0.426 139 K N 5.543 125.878 120.400 -0.108 0.000 2.211 139 K HA 0.663 4.984 4.320 0.002 0.000 0.275 139 K C -0.125 176.339 176.600 -0.227 0.000 1.024 139 K CA -0.689 55.541 56.287 -0.096 0.000 0.887 139 K CB 0.907 33.357 32.500 -0.084 0.000 1.084 139 K HN 0.835 nan 8.250 nan 0.000 0.463 140 R N 1.579 121.948 120.500 -0.220 0.000 2.599 140 R HA 0.345 4.686 4.340 0.002 0.000 0.295 140 R C -0.658 175.469 176.300 -0.288 0.000 0.963 140 R CA -0.833 54.985 56.100 -0.470 0.000 0.883 140 R CB 1.499 31.455 30.300 -0.575 0.000 1.171 140 R HN 0.588 nan 8.270 nan 0.000 0.450 141 S N 2.808 118.293 115.700 -0.358 0.000 2.584 141 S HA -0.000 4.471 4.470 0.002 0.000 0.270 141 S C 1.041 175.519 174.600 -0.203 0.000 1.346 141 S CA -0.562 57.515 58.200 -0.205 0.000 1.018 141 S CB 0.855 63.937 63.200 -0.196 0.000 0.899 141 S HN 0.927 nan 8.310 nan 0.000 0.542 142 M N 1.493 121.010 119.600 -0.139 0.000 2.156 142 M HA 0.012 4.493 4.480 0.002 0.000 0.264 142 M C 0.544 176.777 176.300 -0.112 0.000 1.067 142 M CA 1.356 56.583 55.300 -0.122 0.000 1.131 142 M CB -0.147 32.390 32.600 -0.106 0.000 1.368 142 M HN 0.942 nan 8.290 nan 0.000 0.416 143 S N -1.137 114.488 115.700 -0.124 0.000 2.607 143 S HA 0.668 5.140 4.470 0.002 0.000 0.273 143 S C -2.940 171.555 174.600 -0.174 0.000 1.148 143 S CA -1.481 56.652 58.200 -0.111 0.000 0.833 143 S CB 1.055 64.218 63.200 -0.061 0.000 1.130 143 S HN 0.001 nan 8.310 nan 0.000 0.470 144 P HA 0.248 nan 4.420 nan 0.000 0.268 144 P C -0.561 176.652 177.300 -0.145 0.000 1.208 144 P CA -0.140 62.819 63.100 -0.235 0.000 0.777 144 P CB -0.055 31.583 31.700 -0.104 0.000 0.875 145 F N 1.218 121.166 119.950 -0.003 0.000 2.604 145 F HA -0.064 4.464 4.527 0.002 0.000 0.390 145 F C 2.047 177.849 175.800 0.004 0.000 1.053 145 F CA 0.672 58.672 58.000 -0.001 0.000 1.256 145 F CB -0.249 38.754 39.000 0.005 0.000 0.996 145 F HN 0.310 nan 8.300 nan 0.000 0.564 146 R N 1.372 121.993 120.500 0.201 0.000 2.148 146 R HA 0.218 4.560 4.340 0.002 0.000 0.223 146 R C 1.056 177.413 176.300 0.095 0.000 1.088 146 R CA 0.709 56.875 56.100 0.109 0.000 0.985 146 R CB -0.168 30.177 30.300 0.077 0.000 0.880 146 R HN 0.931 nan 8.270 nan 0.000 0.451 147 G N -1.163 107.701 108.800 0.106 0.000 2.323 147 G HA2 0.002 3.963 3.960 0.002 0.000 0.291 147 G HA3 0.002 3.963 3.960 0.002 0.000 0.291 147 G C -2.507 172.397 174.900 0.008 0.000 1.278 147 G CA -0.844 44.290 45.100 0.057 0.000 0.860 147 G HN -0.243 nan 8.290 nan 0.000 0.504 148 P HA 0.052 nan 4.420 nan 0.000 0.220 148 P C 1.385 178.642 177.300 -0.071 0.000 1.152 148 P CA 1.139 64.204 63.100 -0.058 0.000 0.812 148 P CB 0.179 31.859 31.700 -0.034 0.000 0.792 149 K N -0.259 120.118 120.400 -0.039 0.000 2.103 149 K HA -0.131 4.190 4.320 0.002 0.000 0.204 149 K C 1.938 178.515 176.600 -0.038 0.000 1.052 149 K CA 1.449 57.715 56.287 -0.035 0.000 0.945 149 K CB -0.490 32.000 32.500 -0.017 0.000 0.722 149 K HN 0.059 nan 8.250 nan 0.000 0.443 150 D N 1.134 121.523 120.400 -0.020 0.000 2.097 150 D HA -0.175 4.466 4.640 0.002 0.000 0.195 150 D C 1.999 178.264 176.300 -0.058 0.000 0.989 150 D CA 1.194 55.202 54.000 0.012 0.000 0.827 150 D CB 0.118 40.968 40.800 0.083 0.000 0.966 150 D HN 0.042 nan 8.370 nan 0.000 0.456 151 R N -0.090 120.267 120.500 -0.238 0.000 2.083 151 R HA -0.131 4.210 4.340 0.002 0.000 0.237 151 R C 2.178 178.262 176.300 -0.360 0.000 1.137 151 R CA 1.630 57.308 56.100 -0.704 0.000 0.951 151 R CB -0.419 29.341 30.300 -0.899 0.000 0.851 151 R HN 0.196 nan 8.270 nan 0.000 0.434 152 A N 1.164 123.869 122.820 -0.191 0.000 1.902 152 A HA -0.208 4.114 4.320 0.002 0.000 0.217 152 A C 2.239 179.793 177.584 -0.050 0.000 1.181 152 A CA 1.588 53.573 52.037 -0.086 0.000 0.623 152 A CB -0.678 18.288 19.000 -0.057 0.000 0.818 152 A HN 0.463 nan 8.150 nan 0.000 0.443 153 R N -0.091 120.381 120.500 -0.047 0.000 2.091 153 R HA -0.166 4.175 4.340 0.002 0.000 0.238 153 R C 2.078 178.377 176.300 -0.001 0.000 1.136 153 R CA 1.959 58.045 56.100 -0.023 0.000 0.959 153 R CB -0.242 30.052 30.300 -0.010 0.000 0.856 153 R HN 0.542 nan 8.270 nan 0.000 0.437 154 K N -0.013 120.397 120.400 0.016 0.000 2.025 154 K HA -0.101 4.220 4.320 0.002 0.000 0.207 154 K C 2.006 178.648 176.600 0.070 0.000 1.049 154 K CA 0.992 57.319 56.287 0.067 0.000 0.933 154 K CB -0.124 32.479 32.500 0.173 0.000 0.714 154 K HN 0.068 nan 8.250 nan 0.000 0.438 155 L N 1.014 122.269 121.223 0.054 0.000 2.191 155 L HA -0.113 4.229 4.340 0.002 0.000 0.212 155 L C 2.237 179.219 176.870 0.186 0.000 1.103 155 L CA 1.416 56.345 54.840 0.149 0.000 0.769 155 L CB -0.999 41.159 42.059 0.165 0.000 0.908 155 L HN 0.155 nan 8.230 nan 0.000 0.438 156 A N -0.973 121.877 122.820 0.050 0.000 2.024 156 A HA -0.263 4.058 4.320 0.002 0.000 0.220 156 A C 2.335 179.901 177.584 -0.030 0.000 1.164 156 A CA 1.658 53.654 52.037 -0.069 0.000 0.643 156 A CB -0.522 18.422 19.000 -0.094 0.000 0.806 156 A HN 0.523 nan 8.150 nan 0.000 0.451 157 E N -0.127 120.097 120.200 0.040 0.000 2.085 157 E HA -0.162 4.190 4.350 0.002 0.000 0.194 157 E C 1.808 178.507 176.600 0.166 0.000 0.994 157 E CA 1.587 58.038 56.400 0.085 0.000 0.801 157 E CB -0.150 29.605 29.700 0.091 0.000 0.743 157 E HN 0.372 nan 8.360 nan 0.000 0.453 158 V N 0.486 120.512 119.914 0.187 0.000 2.295 158 V HA -0.193 3.928 4.120 0.002 0.000 0.246 158 V C 2.430 178.660 176.094 0.226 0.000 1.049 158 V CA 1.898 64.343 62.300 0.243 0.000 1.024 158 V CB -1.043 30.946 31.823 0.277 0.000 0.648 158 V HN 0.514 nan 8.190 nan 0.000 0.447 159 G N -0.537 108.314 108.800 0.084 0.000 2.440 159 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 159 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 159 G C 1.854 176.681 174.900 -0.122 0.000 1.154 159 G CA 1.285 46.251 45.100 -0.224 0.000 0.767 159 G HN 0.506 nan 8.290 nan 0.000 0.552 160 S N -0.418 115.226 115.700 -0.094 0.000 2.368 160 S HA -0.094 4.377 4.470 0.002 0.000 0.225 160 S C 2.083 176.600 174.600 -0.139 0.000 1.030 160 S CA 0.788 58.919 58.200 -0.115 0.000 0.999 160 S CB -0.434 62.715 63.200 -0.085 0.000 0.844 160 S HN 0.468 nan 8.310 nan 0.000 0.459 161 H N 1.393 120.418 119.070 -0.076 0.000 2.352 161 H HA -0.049 4.509 4.556 0.002 0.000 0.299 161 H C 2.137 177.411 175.328 -0.091 0.000 1.097 161 H CA 1.581 57.573 56.048 -0.094 0.000 1.311 161 H CB -0.115 29.692 29.762 0.075 0.000 1.377 161 H HN 0.547 nan 8.280 nan 0.000 0.504 162 E N 0.437 120.711 120.200 0.123 0.000 2.106 162 E HA -0.128 4.224 4.350 0.002 0.000 0.192 162 E C 2.240 178.847 176.600 0.011 0.000 0.984 162 E CA 0.634 57.083 56.400 0.081 0.000 0.806 162 E CB 0.111 29.882 29.700 0.118 0.000 0.750 162 E HN 0.433 nan 8.360 nan 0.000 0.458 163 K N 0.497 120.866 120.400 -0.051 0.000 2.057 163 K HA -0.108 4.213 4.320 0.002 0.000 0.207 163 K C 2.207 178.736 176.600 -0.118 0.000 1.049 163 K CA 1.031 57.265 56.287 -0.088 0.000 0.931 163 K CB -0.085 32.340 32.500 -0.125 0.000 0.714 163 K HN -0.029 nan 8.250 nan 0.000 0.440 164 V N 0.712 120.512 119.914 -0.189 0.000 2.255 164 V HA -0.153 3.969 4.120 0.002 0.000 0.247 164 V C 1.232 177.344 176.094 0.029 0.000 1.051 164 V CA 1.644 63.816 62.300 -0.213 0.000 1.018 164 V CB -1.198 30.316 31.823 -0.514 0.000 0.641 164 V HN 0.702 nan 8.190 nan 0.000 0.445 165 G N -0.601 108.234 108.800 0.059 0.000 2.781 165 G HA2 -0.203 3.758 3.960 0.002 0.000 0.683 165 G HA3 -0.203 3.758 3.960 0.002 0.000 0.683 165 G C -0.530 174.479 174.900 0.181 0.000 1.390 165 G CA -0.455 44.728 45.100 0.139 0.000 0.850 165 G HN 0.444 nan 8.290 nan 0.000 0.557 166 Q N 0.507 120.388 119.800 0.135 0.000 2.337 166 Q HA 0.382 4.723 4.340 0.002 0.000 0.270 166 Q C 0.233 176.265 176.000 0.054 0.000 1.002 166 Q CA 0.309 56.172 55.803 0.100 0.000 0.888 166 Q CB 0.926 29.704 28.738 0.067 0.000 1.222 166 Q HN 0.688 nan 8.270 nan 0.000 0.400 167 H N 2.612 121.622 119.070 -0.099 0.000 3.112 167 H HA 0.138 4.696 4.556 0.004 0.000 0.347 167 H C -2.394 172.883 175.328 -0.086 0.000 1.188 167 H CA -1.673 54.238 56.048 -0.228 0.000 1.240 167 H CB 2.233 31.635 29.762 -0.600 0.000 1.920 167 H HN 0.272 nan 8.280 nan 0.000 0.535 168 P HA 0.007 nan 4.420 nan 0.000 0.222 168 P C 0.782 178.102 177.300 0.034 0.000 1.147 168 P CA 0.908 63.916 63.100 -0.154 0.000 0.790 168 P CB 0.217 31.775 31.700 -0.236 0.000 0.780 169 C N -1.834 117.606 119.300 0.234 0.000 2.780 169 C HA 0.298 4.759 4.460 0.002 0.000 0.287 169 C C 0.693 175.832 174.990 0.249 0.000 1.288 169 C CA -0.333 58.837 59.018 0.252 0.000 1.713 169 C CB -1.631 26.265 27.740 0.261 0.000 1.955 169 C HN 0.202 nan 8.230 nan 0.000 0.613 170 C N 0.692 120.161 119.300 0.282 0.000 2.455 170 C HA 0.493 4.955 4.460 0.002 0.000 0.320 170 C C 0.330 175.503 174.990 0.305 0.000 1.226 170 C CA -0.599 58.614 59.018 0.325 0.000 1.569 170 C CB 0.853 28.793 27.740 0.333 0.000 2.200 170 C HN 0.289 nan 8.230 nan 0.000 0.491 171 V N 4.176 124.290 119.914 0.333 0.000 2.509 171 V HA 0.054 4.175 4.120 0.002 0.000 0.297 171 V C 0.812 177.141 176.094 0.392 0.000 1.014 171 V CA 0.487 62.954 62.300 0.277 0.000 1.127 171 V CB -0.133 31.797 31.823 0.177 0.000 0.925 171 V HN 0.806 nan 8.190 nan 0.000 0.480 172 R N 4.156 124.804 120.500 0.245 0.000 2.340 172 R HA 0.369 4.710 4.340 0.002 0.000 0.300 172 R C -0.613 175.752 176.300 0.109 0.000 1.069 172 R CA -0.820 55.402 56.100 0.203 0.000 0.984 172 R CB 0.727 31.113 30.300 0.144 0.000 1.003 172 R HN 0.587 nan 8.270 nan 0.000 0.459 173 L N 4.203 125.404 121.223 -0.036 0.000 2.281 173 L HA 0.157 4.498 4.340 0.002 0.000 0.285 173 L C 0.815 177.667 176.870 -0.029 0.000 1.074 173 L CA 0.372 55.083 54.840 -0.216 0.000 0.817 173 L CB 1.344 43.090 42.059 -0.522 0.000 1.168 173 L HN 0.778 nan 8.230 nan 0.000 0.434 174 E N 3.451 123.664 120.200 0.021 0.000 2.060 174 E HA 0.019 4.370 4.350 0.002 0.000 0.189 174 E C -0.299 176.327 176.600 0.043 0.000 0.974 174 E CA 1.212 57.642 56.400 0.050 0.000 0.808 174 E CB 0.292 30.008 29.700 0.026 0.000 0.768 174 E HN 0.748 nan 8.360 nan 0.000 0.453 175 Q N -1.715 118.124 119.800 0.066 0.000 2.702 175 Q HA 0.687 5.028 4.340 0.002 0.000 0.289 175 Q C -1.753 174.360 176.000 0.189 0.000 0.923 175 Q CA -0.874 55.011 55.803 0.136 0.000 0.787 175 Q CB 1.207 30.055 28.738 0.183 0.000 1.476 175 Q HN 0.093 nan 8.270 nan 0.000 0.402 176 A N 0.715 123.664 122.820 0.216 0.000 2.515 176 A HA 0.933 5.254 4.320 0.002 0.000 0.298 176 A C -1.962 175.807 177.584 0.308 0.000 1.059 176 A CA -0.489 51.638 52.037 0.149 0.000 0.698 176 A CB 1.048 20.077 19.000 0.048 0.000 1.289 176 A HN 0.930 nan 8.150 nan 0.000 0.404 177 W N 0.909 122.240 121.300 0.052 0.000 3.074 177 W HA 0.711 5.372 4.660 0.002 0.000 0.332 177 W C -0.876 175.740 176.519 0.162 0.000 1.253 177 W CA -0.578 56.779 57.345 0.021 0.000 1.180 177 W CB 0.699 30.082 29.460 -0.128 0.000 1.445 177 W HN 0.896 nan 8.180 nan 0.000 0.573 178 E N 1.058 121.440 120.200 0.302 0.000 2.256 178 E HA 0.694 5.045 4.350 0.002 0.000 0.267 178 E C -1.409 175.406 176.600 0.358 0.000 0.892 178 E CA -1.008 55.569 56.400 0.294 0.000 0.775 178 E CB 3.064 32.944 29.700 0.299 0.000 1.207 178 E HN 0.580 nan 8.360 nan 0.000 0.420 179 E N 1.414 121.828 120.200 0.355 0.000 2.347 179 E HA 0.378 4.729 4.350 0.002 0.000 0.285 179 E C -0.181 176.547 176.600 0.214 0.000 0.925 179 E CA -0.155 56.428 56.400 0.305 0.000 0.779 179 E CB 1.317 31.244 29.700 0.378 0.000 1.233 179 E HN 0.893 nan 8.360 nan 0.000 0.414 180 G N 2.661 111.550 108.800 0.148 0.000 2.258 180 G HA2 -0.237 3.724 3.960 0.002 0.000 0.274 180 G HA3 -0.237 3.724 3.960 0.002 0.000 0.274 180 G C 0.928 175.820 174.900 -0.013 0.000 1.021 180 G CA 0.831 45.982 45.100 0.085 0.000 0.798 180 G HN 1.652 nan 8.290 nan 0.000 0.507 181 G N -1.889 106.882 108.800 -0.049 0.000 2.162 181 G HA2 -0.220 3.742 3.960 0.002 0.000 0.260 181 G HA3 -0.220 3.742 3.960 0.002 0.000 0.260 181 G C 0.263 174.579 174.900 -0.973 0.000 0.976 181 G CA 0.526 45.405 45.100 -0.368 0.000 0.655 181 G HN 1.199 nan 8.290 nan 0.000 0.533 182 I N 0.469 120.732 120.570 -0.511 0.000 2.392 182 I HA 0.585 4.756 4.170 0.002 0.000 0.295 182 I C 0.225 176.069 176.117 -0.456 0.000 0.985 182 I CA -1.404 59.559 61.300 -0.562 0.000 1.221 182 I CB 1.387 39.144 38.000 -0.405 0.000 1.366 182 I HN 0.085 nan 8.210 nan 0.000 0.467 183 L N 7.689 128.631 121.223 -0.468 0.000 2.289 183 L HA 0.445 4.786 4.340 0.002 0.000 0.285 183 L C -1.356 175.139 176.870 -0.625 0.000 1.049 183 L CA -0.075 54.604 54.840 -0.269 0.000 0.804 183 L CB 0.819 42.888 42.059 0.018 0.000 1.195 183 L HN 0.275 nan 8.230 nan 0.000 0.428 184 Y N 5.378 125.295 120.300 -0.638 0.000 2.350 184 Y HA 0.631 5.183 4.550 0.002 0.000 0.338 184 Y C -0.812 174.612 175.900 -0.793 0.000 0.961 184 Y CA -0.753 56.776 58.100 -0.952 0.000 1.100 184 Y CB 1.649 38.951 38.460 -1.931 0.000 1.179 184 Y HN 0.362 nan 8.280 nan 0.000 0.454 185 L N 3.492 124.489 121.223 -0.377 0.000 2.325 185 L HA 0.430 4.772 4.340 0.002 0.000 0.281 185 L C -0.485 176.285 176.870 -0.167 0.000 1.004 185 L CA -0.526 54.182 54.840 -0.220 0.000 0.823 185 L CB 1.923 43.913 42.059 -0.115 0.000 1.236 185 L HN 0.595 nan 8.230 nan 0.000 0.415 186 Q N 2.736 122.489 119.800 -0.079 0.000 2.372 186 Q HA 0.575 4.916 4.340 0.002 0.000 0.259 186 Q C -0.813 175.204 176.000 0.027 0.000 0.993 186 Q CA -0.473 55.332 55.803 0.003 0.000 0.854 186 Q CB 1.181 29.980 28.738 0.101 0.000 1.231 186 Q HN 0.731 nan 8.270 nan 0.000 0.462 187 T N 0.163 114.761 114.554 0.075 0.000 2.942 187 T HA 0.379 4.730 4.350 0.002 0.000 0.289 187 T C -0.135 174.709 174.700 0.240 0.000 1.044 187 T CA -1.041 61.115 62.100 0.094 0.000 1.023 187 T CB 1.294 70.171 68.868 0.015 0.000 1.123 187 T HN 0.683 nan 8.240 nan 0.000 0.512 188 E N 1.050 121.374 120.200 0.206 0.000 2.442 188 E HA 0.133 4.484 4.350 0.002 0.000 0.262 188 E C -0.591 176.034 176.600 0.042 0.000 1.004 188 E CA -0.818 55.669 56.400 0.145 0.000 0.928 188 E CB 0.320 30.072 29.700 0.088 0.000 0.937 188 E HN 0.529 nan 8.360 nan 0.000 0.446 189 L N 4.131 125.342 121.223 -0.019 0.000 2.313 189 L HA 0.180 4.521 4.340 0.002 0.000 0.282 189 L C -0.880 175.968 176.870 -0.036 0.000 1.092 189 L CA -0.041 54.780 54.840 -0.031 0.000 0.831 189 L CB 0.348 42.386 42.059 -0.034 0.000 1.159 189 L HN 0.763 nan 8.230 nan 0.000 0.442 190 C N 3.040 122.309 119.300 -0.051 0.000 2.547 190 C HA 0.830 5.291 4.460 0.002 0.000 0.411 190 C C 1.211 176.221 174.990 0.034 0.000 1.424 190 C CA -0.221 58.794 59.018 -0.005 0.000 1.848 190 C CB 0.903 28.642 27.740 -0.001 0.000 2.062 190 C HN 1.003 nan 8.230 nan 0.000 0.504 191 G N 0.616 109.458 108.800 0.070 0.000 2.516 191 G HA2 0.471 4.433 3.960 0.002 0.000 0.276 191 G HA3 0.471 4.433 3.960 0.002 0.000 0.276 191 G C -2.674 172.310 174.900 0.140 0.000 1.390 191 G CA -0.330 44.819 45.100 0.081 0.000 1.050 191 G HN 0.576 nan 8.290 nan 0.000 0.519 192 P HA 0.158 nan 4.420 nan 0.000 0.268 192 P C 0.385 177.743 177.300 0.097 0.000 1.208 192 P CA -0.324 62.852 63.100 0.126 0.000 0.777 192 P CB 0.614 32.376 31.700 0.104 0.000 0.875 193 S N 1.748 117.479 115.700 0.051 0.000 2.576 193 S HA -0.014 4.457 4.470 0.002 0.000 0.272 193 S C 1.191 175.652 174.600 -0.231 0.000 1.352 193 S CA -0.447 57.582 58.200 -0.285 0.000 1.021 193 S CB -0.080 62.909 63.200 -0.352 0.000 0.887 193 S HN 0.367 nan 8.310 nan 0.000 0.542 194 L N 1.605 122.609 121.223 -0.365 0.000 2.079 194 L HA -0.126 4.216 4.340 0.002 0.000 0.210 194 L C 2.817 179.601 176.870 -0.143 0.000 1.081 194 L CA 2.299 56.970 54.840 -0.282 0.000 0.752 194 L CB -1.266 40.564 42.059 -0.382 0.000 0.896 194 L HN 1.025 nan 8.230 nan 0.000 0.433 195 Q N -1.069 118.632 119.800 -0.165 0.000 2.030 195 Q HA -0.282 4.060 4.340 0.002 0.000 0.204 195 Q C 2.217 178.198 176.000 -0.032 0.000 0.986 195 Q CA 2.235 57.984 55.803 -0.090 0.000 0.843 195 Q CB -0.176 28.504 28.738 -0.097 0.000 0.904 195 Q HN 0.660 nan 8.270 nan 0.000 0.420 196 Q N -0.993 118.794 119.800 -0.020 0.000 2.084 196 Q HA -0.242 4.100 4.340 0.002 0.000 0.202 196 Q C 2.036 178.080 176.000 0.073 0.000 0.978 196 Q CA 1.586 57.408 55.803 0.032 0.000 0.844 196 Q CB -0.225 28.542 28.738 0.048 0.000 0.898 196 Q HN 0.550 nan 8.270 nan 0.000 0.426 197 H N -0.252 118.806 119.070 -0.019 0.000 2.352 197 H HA -0.129 4.429 4.556 0.003 0.000 0.299 197 H C 1.911 177.282 175.328 0.071 0.000 1.097 197 H CA 1.831 57.890 56.048 0.017 0.000 1.311 197 H CB -0.311 29.415 29.762 -0.060 0.000 1.377 197 H HN 0.248 nan 8.280 nan 0.000 0.504 198 C N 0.653 119.920 119.300 -0.055 0.000 2.440 198 C HA -0.059 4.403 4.460 0.002 0.000 0.278 198 C C 2.548 177.553 174.990 0.024 0.000 1.295 198 C CA 1.050 60.038 59.018 -0.049 0.000 1.738 198 C CB -0.636 27.090 27.740 -0.023 0.000 1.987 198 C HN 0.688 nan 8.230 nan 0.000 0.492 199 E N 1.132 121.346 120.200 0.022 0.000 2.077 199 E HA -0.169 4.182 4.350 0.002 0.000 0.193 199 E C 2.343 178.969 176.600 0.042 0.000 0.989 199 E CA 1.429 57.850 56.400 0.034 0.000 0.800 199 E CB -0.236 29.482 29.700 0.029 0.000 0.746 199 E HN 0.681 nan 8.360 nan 0.000 0.452 200 A N 1.118 123.966 122.820 0.047 0.000 1.930 200 A HA -0.162 4.160 4.320 0.002 0.000 0.217 200 A C 1.880 179.500 177.584 0.061 0.000 1.175 200 A CA 0.719 52.789 52.037 0.055 0.000 0.627 200 A CB -0.809 18.242 19.000 0.086 0.000 0.815 200 A HN 0.509 nan 8.150 nan 0.000 0.443 201 W N 0.041 121.241 121.300 -0.167 0.000 2.381 201 W HA 0.019 4.680 4.660 0.002 0.000 0.301 201 W C 1.505 177.975 176.519 -0.081 0.000 1.205 201 W CA 1.948 59.200 57.345 -0.156 0.000 1.285 201 W CB -0.164 29.143 29.460 -0.254 0.000 1.133 201 W HN 0.583 nan 8.180 nan 0.000 0.521 202 G N 0.649 109.510 108.800 0.102 0.000 2.148 202 G HA2 -0.097 3.864 3.960 0.002 0.000 0.254 202 G HA3 -0.097 3.864 3.960 0.002 0.000 0.254 202 G C -0.040 174.902 174.900 0.070 0.000 0.981 202 G CA 0.377 45.501 45.100 0.039 0.000 0.670 202 G HN 0.823 nan 8.290 nan 0.000 0.528 203 A N -1.063 121.872 122.820 0.193 0.000 2.557 203 A HA 0.946 5.267 4.320 0.002 0.000 0.292 203 A C 0.403 178.155 177.584 0.280 0.000 1.139 203 A CA 0.629 52.790 52.037 0.207 0.000 0.665 203 A CB 0.109 19.198 19.000 0.148 0.000 1.285 203 A HN 1.931 nan 8.150 nan 0.000 0.433 204 S N 0.054 115.869 115.700 0.191 0.000 2.558 204 S HA 0.407 4.878 4.470 0.002 0.000 0.288 204 S C 0.137 174.797 174.600 0.100 0.000 1.318 204 S CA -0.180 58.091 58.200 0.118 0.000 1.056 204 S CB -0.363 62.887 63.200 0.084 0.000 0.853 204 S HN 0.645 nan 8.310 nan 0.000 0.505 205 L N 2.726 123.902 121.223 -0.078 0.000 2.417 205 L HA 0.356 4.697 4.340 0.002 0.000 0.268 205 L C -2.069 174.714 176.870 -0.145 0.000 1.158 205 L CA -2.219 52.447 54.840 -0.291 0.000 0.819 205 L CB -0.047 41.846 42.059 -0.277 0.000 1.112 205 L HN 0.444 nan 8.230 nan 0.000 0.458 206 P HA 0.016 nan 4.420 nan 0.000 0.266 206 P C 0.209 177.458 177.300 -0.084 0.000 1.195 206 P CA -0.060 63.013 63.100 -0.046 0.000 0.768 206 P CB 0.536 32.230 31.700 -0.010 0.000 0.838 207 E N 2.061 122.236 120.200 -0.043 0.000 2.118 207 E HA -0.243 4.109 4.350 0.002 0.000 0.195 207 E C 1.925 178.539 176.600 0.023 0.000 0.992 207 E CA 1.504 57.860 56.400 -0.073 0.000 0.804 207 E CB -0.309 29.391 29.700 -0.001 0.000 0.741 207 E HN 0.526 nan 8.360 nan 0.000 0.458 208 A N 1.510 124.374 122.820 0.075 0.000 1.892 208 A HA -0.313 4.008 4.320 0.002 0.000 0.218 208 A C 2.078 179.631 177.584 -0.051 0.000 1.188 208 A CA 1.749 53.833 52.037 0.078 0.000 0.631 208 A CB -0.540 18.476 19.000 0.027 0.000 0.822 208 A HN 0.233 nan 8.150 nan 0.000 0.447 209 Q N -0.698 118.995 119.800 -0.178 0.000 2.046 209 Q HA -0.099 4.243 4.340 0.002 0.000 0.200 209 Q C 2.215 177.910 176.000 -0.508 0.000 0.975 209 Q CA 1.576 57.128 55.803 -0.418 0.000 0.836 209 Q CB -0.377 28.140 28.738 -0.370 0.000 0.896 209 Q HN 0.518 nan 8.270 nan 0.000 0.428 210 V N -0.071 119.683 119.914 -0.267 0.000 2.287 210 V HA -0.277 3.844 4.120 0.002 0.000 0.248 210 V C 1.750 177.729 176.094 -0.191 0.000 1.053 210 V CA 2.026 64.198 62.300 -0.214 0.000 1.027 210 V CB -0.817 30.833 31.823 -0.288 0.000 0.646 210 V HN 0.473 nan 8.190 nan 0.000 0.447 211 W N 0.551 121.770 121.300 -0.135 0.000 2.338 211 W HA -0.106 4.555 4.660 0.002 0.000 0.304 211 W C 2.565 179.012 176.519 -0.119 0.000 1.212 211 W CA 1.160 58.443 57.345 -0.103 0.000 1.264 211 W CB -0.885 28.521 29.460 -0.090 0.000 1.142 211 W HN 0.307 nan 8.180 nan 0.000 0.512 212 G N -0.650 108.154 108.800 0.007 0.000 2.421 212 G HA2 -0.297 3.664 3.960 0.002 0.000 0.216 212 G HA3 -0.297 3.664 3.960 0.002 0.000 0.216 212 G C 1.053 175.941 174.900 -0.020 0.000 1.171 212 G CA 1.147 46.195 45.100 -0.087 0.000 0.775 212 G HN 0.209 nan 8.290 nan 0.000 0.543 213 Y N 0.059 120.351 120.300 -0.014 0.000 2.242 213 Y HA 0.059 4.610 4.550 0.002 0.000 0.291 213 Y C 2.524 178.399 175.900 -0.042 0.000 1.137 213 Y CA 0.196 58.267 58.100 -0.049 0.000 1.181 213 Y CB -0.981 37.423 38.460 -0.093 0.000 0.989 213 Y HN 0.183 nan 8.280 nan 0.000 0.527 214 L N 0.656 121.946 121.223 0.112 0.000 2.017 214 L HA -0.157 4.184 4.340 0.002 0.000 0.208 214 L C 2.565 179.483 176.870 0.081 0.000 1.073 214 L CA 1.784 56.657 54.840 0.055 0.000 0.745 214 L CB -0.698 41.368 42.059 0.011 0.000 0.894 214 L HN 0.108 nan 8.230 nan 0.000 0.432 215 R N -0.706 119.862 120.500 0.112 0.000 2.073 215 R HA -0.173 4.169 4.340 0.002 0.000 0.234 215 R C 1.924 178.271 176.300 0.079 0.000 1.134 215 R CA 1.897 58.055 56.100 0.097 0.000 0.952 215 R CB -0.329 30.027 30.300 0.092 0.000 0.850 215 R HN 0.408 nan 8.270 nan 0.000 0.433 216 D N -0.518 119.935 120.400 0.088 0.000 2.117 216 D HA -0.105 4.536 4.640 0.002 0.000 0.197 216 D C 1.738 178.078 176.300 0.067 0.000 0.987 216 D CA 1.734 55.788 54.000 0.090 0.000 0.829 216 D CB -0.312 40.555 40.800 0.110 0.000 0.961 216 D HN 0.283 nan 8.370 nan 0.000 0.460 217 T N 0.821 115.399 114.554 0.040 0.000 2.857 217 T HA -0.003 4.349 4.350 0.002 0.000 0.266 217 T C 2.219 176.906 174.700 -0.023 0.000 1.048 217 T CA 0.324 62.418 62.100 -0.011 0.000 1.139 217 T CB -0.128 68.708 68.868 -0.053 0.000 0.874 217 T HN 0.107 nan 8.240 nan 0.000 0.455 218 L N 0.449 121.673 121.223 0.003 0.000 2.046 218 L HA -0.055 4.287 4.340 0.002 0.000 0.208 218 L C 2.441 179.308 176.870 -0.005 0.000 1.077 218 L CA 1.127 55.967 54.840 0.000 0.000 0.747 218 L CB -0.597 41.481 42.059 0.032 0.000 0.896 218 L HN 0.251 nan 8.230 nan 0.000 0.432 219 L N -0.542 120.700 121.223 0.033 0.000 2.042 219 L HA -0.233 4.108 4.340 0.002 0.000 0.210 219 L C 2.856 179.705 176.870 -0.036 0.000 1.076 219 L CA 1.278 56.156 54.840 0.062 0.000 0.749 219 L CB -0.704 41.446 42.059 0.152 0.000 0.893 219 L HN 0.260 nan 8.230 nan 0.000 0.432 220 A N -0.074 122.717 122.820 -0.047 0.000 1.902 220 A HA -0.152 4.170 4.320 0.002 0.000 0.217 220 A C 2.241 179.731 177.584 -0.156 0.000 1.181 220 A CA 1.358 53.317 52.037 -0.130 0.000 0.623 220 A CB -0.657 18.343 19.000 -0.000 0.000 0.818 220 A HN 0.354 nan 8.150 nan 0.000 0.443 221 L N -0.858 120.251 121.223 -0.190 0.000 2.093 221 L HA -0.180 4.161 4.340 0.002 0.000 0.208 221 L C 3.113 179.673 176.870 -0.518 0.000 1.085 221 L CA 0.975 55.552 54.840 -0.440 0.000 0.755 221 L CB -0.625 41.195 42.059 -0.399 0.000 0.904 221 L HN 0.457 nan 8.230 nan 0.000 0.435 222 A N -0.361 122.332 122.820 -0.212 0.000 1.908 222 A HA -0.315 4.006 4.320 0.002 0.000 0.218 222 A C 2.103 179.655 177.584 -0.053 0.000 1.181 222 A CA 2.103 54.094 52.037 -0.075 0.000 0.627 222 A CB -0.835 18.169 19.000 0.007 0.000 0.818 222 A HN 0.523 nan 8.150 nan 0.000 0.445 223 H N -0.618 118.323 119.070 -0.216 0.000 2.321 223 H HA -0.071 4.487 4.556 0.003 0.000 0.300 223 H C 1.693 176.930 175.328 -0.152 0.000 1.087 223 H CA 1.980 57.892 56.048 -0.226 0.000 1.319 223 H CB -0.261 29.175 29.762 -0.543 0.000 1.379 223 H HN 0.289 nan 8.280 nan 0.000 0.501 224 L N -0.071 121.013 121.223 -0.232 0.000 2.017 224 L HA -0.181 4.161 4.340 0.002 0.000 0.208 224 L C 2.363 179.210 176.870 -0.038 0.000 1.073 224 L CA 2.064 56.793 54.840 -0.186 0.000 0.745 224 L CB -0.943 41.073 42.059 -0.072 0.000 0.894 224 L HN 0.509 nan 8.230 nan 0.000 0.432 225 H N -1.921 117.110 119.070 -0.064 0.000 2.462 225 H HA -0.066 4.492 4.556 0.003 0.000 0.292 225 H C 2.306 177.605 175.328 -0.049 0.000 1.049 225 H CA 0.828 56.855 56.048 -0.035 0.000 1.334 225 H CB 0.149 29.908 29.762 -0.004 0.000 1.404 225 H HN 0.419 nan 8.280 nan 0.000 0.544 226 S N 0.632 116.361 115.700 0.048 0.000 2.474 226 S HA -0.138 4.334 4.470 0.002 0.000 0.235 226 S C 1.613 176.190 174.600 -0.039 0.000 0.997 226 S CA 0.831 59.032 58.200 0.002 0.000 0.949 226 S CB 0.030 63.226 63.200 -0.007 0.000 0.766 226 S HN 0.470 nan 8.310 nan 0.000 0.517 227 Q N 0.407 120.158 119.800 -0.082 0.000 2.247 227 Q HA 0.344 4.685 4.340 0.002 0.000 0.204 227 Q C 0.904 176.869 176.000 -0.058 0.000 0.872 227 Q CA 0.113 55.858 55.803 -0.097 0.000 0.951 227 Q CB 0.410 29.038 28.738 -0.184 0.000 1.099 227 Q HN 0.733 nan 8.270 nan 0.000 0.501 228 G N 1.466 110.252 108.800 -0.024 0.000 2.221 228 G HA2 -0.267 3.694 3.960 0.002 0.000 0.265 228 G HA3 -0.267 3.694 3.960 0.002 0.000 0.265 228 G C -0.176 174.715 174.900 -0.014 0.000 1.041 228 G CA 0.122 45.212 45.100 -0.017 0.000 0.807 228 G HN 0.258 nan 8.290 nan 0.000 0.502 229 L N -0.622 120.609 121.223 0.013 0.000 2.334 229 L HA 0.751 5.093 4.340 0.002 0.000 0.276 229 L C 0.168 177.114 176.870 0.127 0.000 1.014 229 L CA -1.392 53.461 54.840 0.021 0.000 0.815 229 L CB 2.163 44.202 42.059 -0.034 0.000 1.268 229 L HN -0.076 nan 8.230 nan 0.000 0.428 230 V N 1.483 121.457 119.914 0.101 0.000 2.444 230 V HA 0.176 4.297 4.120 0.002 0.000 0.294 230 V C 0.763 176.967 176.094 0.184 0.000 1.022 230 V CA -0.563 61.839 62.300 0.169 0.000 0.850 230 V CB 1.346 33.233 31.823 0.108 0.000 0.992 230 V HN 0.784 nan 8.190 nan 0.000 0.426 231 H N 4.611 123.778 119.070 0.162 0.000 2.357 231 H HA -0.032 4.525 4.556 0.002 0.000 0.301 231 H C 1.596 176.983 175.328 0.099 0.000 1.082 231 H CA 2.338 58.471 56.048 0.141 0.000 1.342 231 H CB 0.289 30.129 29.762 0.129 0.000 1.389 231 H HN 0.648 nan 8.280 nan 0.000 0.511 232 L N -0.321 121.073 121.223 0.285 0.000 5.081 232 L HA -0.265 4.077 4.340 0.002 0.000 0.423 232 L C -0.214 176.797 176.870 0.235 0.000 1.019 232 L CA 1.239 56.208 54.840 0.216 0.000 1.223 232 L CB -0.951 41.194 42.059 0.144 0.000 1.940 232 L HN 0.322 nan 8.230 nan 0.000 0.675 233 D N -0.318 120.333 120.400 0.417 0.000 2.940 233 D HA 0.300 4.942 4.640 0.002 0.000 0.366 233 D C -0.093 176.269 176.300 0.102 0.000 1.446 233 D CA -0.034 54.111 54.000 0.242 0.000 0.780 233 D CB 0.631 41.519 40.800 0.146 0.000 1.206 233 D HN -0.082 nan 8.370 nan 0.000 0.454 234 V N 2.407 122.283 119.914 -0.063 0.000 2.529 234 V HA 0.270 4.392 4.120 0.002 0.000 0.292 234 V C 0.480 176.332 176.094 -0.403 0.000 1.028 234 V CA 0.509 62.605 62.300 -0.339 0.000 1.074 234 V CB 0.448 32.109 31.823 -0.270 0.000 0.958 234 V HN 0.329 nan 8.190 nan 0.000 0.481 235 K N 3.833 123.919 120.400 -0.523 0.000 2.642 235 K HA 0.451 4.772 4.320 0.002 0.000 0.290 235 K C -2.950 173.329 176.600 -0.535 0.000 1.006 235 K CA -1.549 54.255 56.287 -0.805 0.000 0.869 235 K CB 1.300 33.117 32.500 -1.138 0.000 1.499 235 K HN 0.084 nan 8.250 nan 0.000 0.403 236 P HA -0.222 nan 4.420 nan 0.000 0.216 236 P C 1.120 178.192 177.300 -0.380 0.000 1.150 236 P CA 2.167 65.065 63.100 -0.336 0.000 0.843 236 P CB -0.025 31.554 31.700 -0.201 0.000 0.787 237 A N -0.646 121.974 122.820 -0.335 0.000 2.070 237 A HA -0.152 4.169 4.320 0.002 0.000 0.220 237 A C 1.678 178.983 177.584 -0.465 0.000 1.159 237 A CA 1.517 53.364 52.037 -0.316 0.000 0.656 237 A CB -0.970 17.923 19.000 -0.178 0.000 0.800 237 A HN 0.158 nan 8.150 nan 0.000 0.453 238 N N -0.688 117.729 118.700 -0.472 0.000 2.251 238 N HA 0.296 5.037 4.740 0.002 0.000 0.217 238 N C -0.600 174.559 175.510 -0.585 0.000 1.124 238 N CA 0.198 52.990 53.050 -0.429 0.000 0.843 238 N CB 0.476 38.833 38.487 -0.217 0.000 1.024 238 N HN 0.431 nan 8.380 nan 0.000 0.501 239 I N 0.447 120.523 120.570 -0.822 0.000 2.465 239 I HA 0.377 4.548 4.170 0.002 0.000 0.291 239 I C -1.019 174.574 176.117 -0.873 0.000 1.014 239 I CA -0.747 60.181 61.300 -0.621 0.000 1.093 239 I CB 1.347 39.093 38.000 -0.424 0.000 1.267 239 I HN -0.231 nan 8.210 nan 0.000 0.431 240 F N 5.869 125.721 119.950 -0.163 0.000 2.507 240 F HA 0.470 4.998 4.527 0.002 0.000 0.325 240 F C -0.227 175.486 175.800 -0.146 0.000 1.116 240 F CA -0.865 57.054 58.000 -0.135 0.000 0.930 240 F CB 1.354 40.306 39.000 -0.080 0.000 1.146 240 F HN 0.104 nan 8.300 nan 0.000 0.447 241 L N 2.170 123.368 121.223 -0.041 0.000 2.464 241 L HA 0.618 4.960 4.340 0.002 0.000 0.264 241 L C 0.719 177.603 176.870 0.023 0.000 1.199 241 L CA 0.287 55.076 54.840 -0.084 0.000 0.818 241 L CB 0.463 42.424 42.059 -0.162 0.000 1.102 241 L HN 0.788 nan 8.230 nan 0.000 0.473 242 G N 0.372 109.192 108.800 0.033 0.000 2.949 242 G HA2 0.738 4.700 3.960 0.002 0.000 0.285 242 G HA3 0.738 4.700 3.960 0.002 0.000 0.285 242 G C -2.847 172.076 174.900 0.039 0.000 1.395 242 G CA -0.961 44.164 45.100 0.041 0.000 0.901 242 G HN 0.449 nan 8.290 nan 0.000 0.519 243 P HA 0.376 nan 4.420 nan 0.000 0.272 243 P C 0.432 177.749 177.300 0.029 0.000 1.230 243 P CA 0.774 63.892 63.100 0.029 0.000 0.788 243 P CB 0.436 32.150 31.700 0.023 0.000 0.949 244 R N 0.381 120.895 120.500 0.024 0.000 3.525 244 R HA -0.078 4.264 4.340 0.002 0.000 0.276 244 R C 1.153 177.456 176.300 0.004 0.000 1.116 244 R CA 2.035 58.143 56.100 0.013 0.000 0.745 244 R CB -3.044 27.261 30.300 0.009 0.000 1.185 244 R HN 1.318 nan 8.270 nan 0.000 0.454 245 G N -1.909 106.899 108.800 0.013 0.000 2.143 245 G HA2 -0.245 3.717 3.960 0.002 0.000 0.248 245 G HA3 -0.245 3.717 3.960 0.002 0.000 0.248 245 G C 0.313 175.243 174.900 0.049 0.000 0.991 245 G CA 0.532 45.621 45.100 -0.017 0.000 0.689 245 G HN 1.044 nan 8.290 nan 0.000 0.522 246 R N -0.454 120.109 120.500 0.105 0.000 2.553 246 R HA 0.808 5.149 4.340 0.002 0.000 0.263 246 R C 0.763 177.177 176.300 0.190 0.000 1.066 246 R CA 0.092 56.273 56.100 0.135 0.000 1.135 246 R CB 0.697 31.043 30.300 0.075 0.000 1.148 246 R HN 0.958 nan 8.270 nan 0.000 0.558 247 C N -1.850 117.541 119.300 0.151 0.000 3.241 247 C HA 0.714 5.175 4.460 0.002 0.000 0.312 247 C C -1.123 173.906 174.990 0.065 0.000 1.350 247 C CA -1.089 57.962 59.018 0.056 0.000 1.415 247 C CB 2.109 29.794 27.740 -0.091 0.000 1.770 247 C HN 0.691 nan 8.230 nan 0.000 0.466 248 K N 0.902 121.342 120.400 0.066 0.000 2.422 248 K HA 0.661 4.982 4.320 0.002 0.000 0.251 248 K C -1.364 175.295 176.600 0.098 0.000 0.933 248 K CA -0.576 55.778 56.287 0.111 0.000 0.798 248 K CB 2.205 34.796 32.500 0.152 0.000 1.238 248 K HN 0.657 nan 8.250 nan 0.000 0.428 249 L N 1.847 123.116 121.223 0.077 0.000 2.331 249 L HA 0.479 4.821 4.340 0.002 0.000 0.278 249 L C 0.083 176.937 176.870 -0.027 0.000 1.106 249 L CA 0.786 55.619 54.840 -0.011 0.000 0.824 249 L CB 0.883 42.928 42.059 -0.023 0.000 1.142 249 L HN 0.805 nan 8.230 nan 0.000 0.443 250 G N 1.795 110.513 108.800 -0.136 0.000 3.222 250 G HA2 0.421 4.382 3.960 0.002 0.000 0.263 250 G HA3 0.421 4.382 3.960 0.002 0.000 0.263 250 G C -1.088 173.471 174.900 -0.569 0.000 1.312 250 G CA -0.494 44.367 45.100 -0.399 0.000 0.934 250 G HN 0.529 nan 8.290 nan 0.000 0.577 251 D N -0.936 119.196 120.400 -0.447 0.000 2.956 251 D HA -0.136 4.505 4.640 0.002 0.000 0.240 251 D C 0.141 176.177 176.300 -0.440 0.000 1.141 251 D CA 0.461 54.287 54.000 -0.290 0.000 0.820 251 D CB -0.977 39.762 40.800 -0.102 0.000 0.988 251 D HN 0.248 nan 8.370 nan 0.000 0.417 252 F N -0.333 119.497 119.950 -0.200 0.000 2.693 252 F HA 0.256 4.784 4.527 0.002 0.000 0.303 252 F C 2.344 177.989 175.800 -0.259 0.000 1.143 252 F CA 0.247 58.045 58.000 -0.336 0.000 1.389 252 F CB 0.061 38.830 39.000 -0.385 0.000 1.060 252 F HN 0.300 nan 8.300 nan 0.000 0.535 253 G N 0.126 108.872 108.800 -0.091 0.000 2.448 253 G HA2 -0.177 3.784 3.960 0.002 0.000 0.219 253 G HA3 -0.177 3.784 3.960 0.002 0.000 0.219 253 G C 1.461 176.315 174.900 -0.076 0.000 1.127 253 G CA 0.576 45.639 45.100 -0.061 0.000 0.766 253 G HN 0.432 nan 8.290 nan 0.000 0.552 254 L N -0.034 121.115 121.223 -0.124 0.000 2.640 254 L HA 0.404 4.746 4.340 0.002 0.000 0.230 254 L C 0.870 177.679 176.870 -0.101 0.000 1.123 254 L CA -0.533 54.251 54.840 -0.093 0.000 0.900 254 L CB 0.222 42.244 42.059 -0.062 0.000 1.146 254 L HN 0.127 nan 8.230 nan 0.000 0.484 255 L N 2.029 123.175 121.223 -0.128 0.000 2.525 255 L HA 0.138 4.480 4.340 0.002 0.000 0.278 255 L C -0.123 176.701 176.870 -0.077 0.000 1.218 255 L CA -0.099 54.688 54.840 -0.089 0.000 0.878 255 L CB 0.825 42.845 42.059 -0.065 0.000 1.127 255 L HN -0.069 nan 8.230 nan 0.000 0.492 256 V N 1.799 121.678 119.914 -0.059 0.000 2.769 256 V HA 0.556 4.677 4.120 0.002 0.000 0.312 256 V C -0.553 175.498 176.094 -0.072 0.000 1.061 256 V CA -0.872 61.376 62.300 -0.087 0.000 0.931 256 V CB 1.730 33.475 31.823 -0.129 0.000 1.010 256 V HN 0.870 nan 8.190 nan 0.000 0.433 257 E N 3.519 123.666 120.200 -0.088 0.000 2.109 257 E HA 0.493 4.845 4.350 0.002 0.000 0.278 257 E C -0.799 175.759 176.600 -0.070 0.000 0.954 257 E CA -0.745 55.610 56.400 -0.075 0.000 0.779 257 E CB 1.356 31.005 29.700 -0.085 0.000 1.093 257 E HN 0.814 nan 8.360 nan 0.000 0.401 258 L N 4.551 125.744 121.223 -0.050 0.000 2.490 258 L HA 0.260 4.602 4.340 0.002 0.000 0.274 258 L C 1.030 177.875 176.870 -0.042 0.000 1.201 258 L CA 0.927 55.742 54.840 -0.041 0.000 0.869 258 L CB 0.125 42.171 42.059 -0.023 0.000 1.123 258 L HN 0.968 nan 8.230 nan 0.000 0.484 267 Q N 1.083 120.875 119.800 -0.012 0.000 2.221 267 Q HA 0.713 5.054 4.340 0.002 0.000 0.242 267 Q C -0.190 175.849 176.000 0.066 0.000 0.940 267 Q CA -0.021 55.796 55.803 0.024 0.000 0.896 267 Q CB 0.571 29.316 28.738 0.011 0.000 1.226 267 Q HN 0.775 nan 8.270 nan 0.000 0.463 268 E N 0.127 120.373 120.200 0.077 0.000 2.249 268 E HA 0.519 4.871 4.350 0.002 0.000 0.280 268 E C 0.239 176.898 176.600 0.099 0.000 1.016 268 E CA -0.355 56.108 56.400 0.104 0.000 0.830 268 E CB 1.598 31.354 29.700 0.092 0.000 1.081 268 E HN 0.850 nan 8.360 nan 0.000 0.395 269 G N 1.527 110.401 108.800 0.124 0.000 2.621 269 G HA2 -0.045 3.916 3.960 0.002 0.000 0.271 269 G HA3 -0.045 3.916 3.960 0.002 0.000 0.271 269 G C -0.180 174.813 174.900 0.156 0.000 1.236 269 G CA -0.462 44.716 45.100 0.131 0.000 0.958 269 G HN 0.530 nan 8.290 nan 0.000 0.512 270 D N 0.277 120.786 120.400 0.181 0.000 2.450 270 D HA 0.037 4.678 4.640 0.002 0.000 0.247 270 D C -0.931 175.537 176.300 0.280 0.000 1.162 270 D CA -1.400 52.742 54.000 0.237 0.000 0.879 270 D CB 1.632 42.613 40.800 0.302 0.000 1.163 270 D HN -0.023 nan 8.370 nan 0.000 0.472 271 P HA -0.106 nan 4.420 nan 0.000 0.222 271 P C 1.138 178.659 177.300 0.369 0.000 1.147 271 P CA 0.792 64.061 63.100 0.281 0.000 0.790 271 P CB 0.277 32.084 31.700 0.178 0.000 0.780 272 R N -1.009 119.596 120.500 0.176 0.000 2.127 272 R HA -0.125 4.217 4.340 0.002 0.000 0.238 272 R C 1.612 177.737 176.300 -0.291 0.000 1.134 272 R CA 1.409 57.431 56.100 -0.130 0.000 0.975 272 R CB -0.625 29.361 30.300 -0.525 0.000 0.865 272 R HN 0.355 nan 8.270 nan 0.000 0.447 273 Y N -0.833 119.534 120.300 0.112 0.000 2.467 273 Y HA 0.240 4.792 4.550 0.003 0.000 0.250 273 Y C 0.860 176.869 175.900 0.180 0.000 1.155 273 Y CA -0.602 57.553 58.100 0.091 0.000 1.249 273 Y CB 0.268 38.750 38.460 0.036 0.000 1.146 273 Y HN -0.025 nan 8.280 nan 0.000 0.524 274 M N 1.792 121.572 119.600 0.300 0.000 2.238 274 M HA 0.388 4.870 4.480 0.002 0.000 0.350 274 M C 0.282 176.625 176.300 0.072 0.000 1.321 274 M CA -0.252 55.187 55.300 0.231 0.000 1.097 274 M CB 0.560 33.325 32.600 0.275 0.000 1.713 274 M HN 0.255 nan 8.290 nan 0.000 0.455 275 A N 7.821 130.621 122.820 -0.033 0.000 2.498 275 A HA 0.295 4.617 4.320 0.002 0.000 0.239 275 A C -1.761 175.540 177.584 -0.471 0.000 1.068 275 A CA -1.181 50.571 52.037 -0.476 0.000 0.766 275 A CB -0.420 18.438 19.000 -0.236 0.000 1.003 275 A HN 0.758 nan 8.150 nan 0.000 0.497 276 P HA -0.181 nan 4.420 nan 0.000 0.220 276 P C 0.989 178.164 177.300 -0.209 0.000 1.148 276 P CA 1.377 64.246 63.100 -0.384 0.000 0.803 276 P CB 0.097 31.533 31.700 -0.441 0.000 0.782 277 E N 0.777 120.833 120.200 -0.240 0.000 2.338 277 E HA -0.104 4.247 4.350 0.002 0.000 0.197 277 E C 1.936 178.422 176.600 -0.190 0.000 1.007 277 E CA 0.596 56.892 56.400 -0.174 0.000 0.849 277 E CB -1.155 28.449 29.700 -0.160 0.000 0.774 277 E HN 0.312 nan 8.360 nan 0.000 0.506 278 L N 0.500 121.599 121.223 -0.206 0.000 2.275 278 L HA -0.052 4.290 4.340 0.002 0.000 0.215 278 L C 2.562 179.320 176.870 -0.186 0.000 1.119 278 L CA 0.462 55.136 54.840 -0.276 0.000 0.790 278 L CB -0.423 41.509 42.059 -0.210 0.000 0.919 278 L HN 0.105 nan 8.230 nan 0.000 0.443 279 L N -0.619 120.553 121.223 -0.085 0.000 2.191 279 L HA -0.217 4.124 4.340 0.002 0.000 0.212 279 L C 1.791 178.625 176.870 -0.061 0.000 1.103 279 L CA 1.089 55.906 54.840 -0.039 0.000 0.769 279 L CB -0.253 41.818 42.059 0.019 0.000 0.908 279 L HN 0.310 nan 8.230 nan 0.000 0.438 280 Q N -0.423 119.324 119.800 -0.088 0.000 2.246 280 Q HA 0.218 4.559 4.340 0.002 0.000 0.202 280 Q C 1.178 177.121 176.000 -0.096 0.000 0.883 280 Q CA 0.564 56.322 55.803 -0.074 0.000 0.952 280 Q CB 0.733 29.434 28.738 -0.063 0.000 1.078 280 Q HN 0.390 nan 8.270 nan 0.000 0.493 281 G N 0.577 109.275 108.800 -0.171 0.000 2.160 281 G HA2 -0.303 3.659 3.960 0.002 0.000 0.251 281 G HA3 -0.303 3.659 3.960 0.002 0.000 0.251 281 G C 0.255 174.992 174.900 -0.272 0.000 1.008 281 G CA 0.532 45.497 45.100 -0.224 0.000 0.724 281 G HN 0.319 nan 8.290 nan 0.000 0.514 282 S N 0.394 115.914 115.700 -0.300 0.000 3.729 282 S HA 0.569 5.040 4.470 0.002 0.000 0.235 282 S C 0.421 174.897 174.600 -0.208 0.000 1.367 282 S CA -0.686 57.409 58.200 -0.174 0.000 0.907 282 S CB -0.315 62.814 63.200 -0.119 0.000 1.471 282 S HN 0.307 nan 8.310 nan 0.000 0.476 283 Y N 2.116 122.403 120.300 -0.021 0.000 2.377 283 Y HA 0.547 5.098 4.550 0.002 0.000 0.330 283 Y C 1.268 177.147 175.900 -0.034 0.000 1.108 283 Y CA 0.471 58.558 58.100 -0.021 0.000 1.308 283 Y CB 1.035 39.485 38.460 -0.016 0.000 1.216 283 Y HN 0.665 nan 8.280 nan 0.000 0.518 284 G N -0.072 108.781 108.800 0.088 0.000 2.559 284 G HA2 0.287 4.249 3.960 0.002 0.000 0.291 284 G HA3 0.287 4.249 3.960 0.002 0.000 0.291 284 G C 0.392 175.253 174.900 -0.064 0.000 1.424 284 G CA -0.325 44.779 45.100 0.006 0.000 0.786 284 G HN 0.535 nan 8.290 nan 0.000 0.485 285 T N -1.979 112.462 114.554 -0.189 0.000 2.803 285 T HA -0.026 4.325 4.350 0.002 0.000 0.269 285 T C 2.525 177.012 174.700 -0.355 0.000 1.052 285 T CA 2.329 64.116 62.100 -0.522 0.000 1.136 285 T CB -0.361 67.994 68.868 -0.854 0.000 0.864 285 T HN 1.376 nan 8.240 nan 0.000 0.467 286 A N 1.869 124.598 122.820 -0.151 0.000 2.024 286 A HA 0.238 4.559 4.320 0.002 0.000 0.220 286 A C 2.829 180.436 177.584 0.038 0.000 1.164 286 A CA 1.876 53.894 52.037 -0.032 0.000 0.643 286 A CB -1.377 17.613 19.000 -0.017 0.000 0.806 286 A HN 0.809 nan 8.150 nan 0.000 0.451 287 A N 0.139 122.973 122.820 0.024 0.000 1.908 287 A HA -0.221 4.101 4.320 0.002 0.000 0.218 287 A C 1.759 179.437 177.584 0.157 0.000 1.181 287 A CA 1.912 53.994 52.037 0.075 0.000 0.627 287 A CB -0.537 18.497 19.000 0.056 0.000 0.818 287 A HN 0.482 nan 8.150 nan 0.000 0.445 288 D N -0.344 120.154 120.400 0.163 0.000 2.178 288 D HA -0.079 4.563 4.640 0.002 0.000 0.202 288 D C 2.072 178.475 176.300 0.172 0.000 0.974 288 D CA 1.301 55.424 54.000 0.205 0.000 0.841 288 D CB -0.362 40.640 40.800 0.336 0.000 0.953 288 D HN 0.247 nan 8.370 nan 0.000 0.478 289 V N 0.901 120.926 119.914 0.185 0.000 2.343 289 V HA -0.234 3.888 4.120 0.002 0.000 0.247 289 V C 2.178 178.328 176.094 0.094 0.000 1.051 289 V CA 1.251 63.630 62.300 0.130 0.000 1.036 289 V CB -0.603 31.296 31.823 0.125 0.000 0.654 289 V HN 0.079 nan 8.190 nan 0.000 0.451 290 F N 1.310 121.267 119.950 0.012 0.000 2.102 290 F HA -0.208 4.321 4.527 0.002 0.000 0.298 290 F C 2.635 178.434 175.800 -0.002 0.000 1.105 290 F CA 2.003 59.995 58.000 -0.013 0.000 1.239 290 F CB -0.306 38.675 39.000 -0.031 0.000 0.991 290 F HN 0.072 nan 8.300 nan 0.000 0.474 291 S N 0.576 116.405 115.700 0.215 0.000 2.370 291 S HA -0.216 4.256 4.470 0.002 0.000 0.226 291 S C 1.858 176.459 174.600 0.002 0.000 1.033 291 S CA 1.470 59.758 58.200 0.147 0.000 1.011 291 S CB -0.739 62.555 63.200 0.156 0.000 0.852 291 S HN 0.387 nan 8.310 nan 0.000 0.457 292 L N 2.079 123.280 121.223 -0.037 0.000 2.093 292 L HA 0.077 4.419 4.340 0.002 0.000 0.208 292 L C 2.227 179.024 176.870 -0.121 0.000 1.085 292 L CA 1.783 56.572 54.840 -0.085 0.000 0.755 292 L CB -1.369 40.651 42.059 -0.066 0.000 0.904 292 L HN 0.291 nan 8.230 nan 0.000 0.435 293 G N -0.251 108.443 108.800 -0.178 0.000 2.446 293 G HA2 -0.270 3.692 3.960 0.002 0.000 0.217 293 G HA3 -0.270 3.692 3.960 0.002 0.000 0.217 293 G C 1.600 176.336 174.900 -0.272 0.000 1.168 293 G CA 1.223 46.171 45.100 -0.254 0.000 0.771 293 G HN 0.436 nan 8.290 nan 0.000 0.551 294 L N 0.268 121.306 121.223 -0.308 0.000 2.093 294 L HA -0.064 4.278 4.340 0.002 0.000 0.208 294 L C 3.197 180.041 176.870 -0.044 0.000 1.085 294 L CA 1.349 56.061 54.840 -0.213 0.000 0.755 294 L CB -0.764 41.164 42.059 -0.218 0.000 0.904 294 L HN 0.186 nan 8.230 nan 0.000 0.435 295 T N 0.391 114.967 114.554 0.036 0.000 2.635 295 T HA -0.180 4.171 4.350 0.002 0.000 0.267 295 T C 1.935 176.597 174.700 -0.062 0.000 1.040 295 T CA 1.346 63.455 62.100 0.014 0.000 1.156 295 T CB -0.074 68.725 68.868 -0.115 0.000 0.863 295 T HN 0.088 nan 8.240 nan 0.000 0.430 296 I N 0.832 121.339 120.570 -0.106 0.000 2.252 296 I HA -0.055 4.116 4.170 0.002 0.000 0.245 296 I C 2.369 178.402 176.117 -0.140 0.000 1.102 296 I CA 0.858 62.080 61.300 -0.130 0.000 1.385 296 I CB -1.426 36.479 38.000 -0.158 0.000 1.064 296 I HN 0.213 nan 8.210 nan 0.000 0.414 297 L N 1.334 122.466 121.223 -0.152 0.000 1.990 297 L HA -0.261 4.081 4.340 0.002 0.000 0.213 297 L C 2.619 179.411 176.870 -0.129 0.000 1.072 297 L CA 2.236 56.984 54.840 -0.154 0.000 0.755 297 L CB -0.772 41.176 42.059 -0.184 0.000 0.889 297 L HN 0.333 nan 8.230 nan 0.000 0.432 298 E N -0.896 119.235 120.200 -0.115 0.000 2.058 298 E HA -0.225 4.126 4.350 0.002 0.000 0.194 298 E C 2.100 178.659 176.600 -0.069 0.000 0.997 298 E CA 2.336 58.676 56.400 -0.100 0.000 0.801 298 E CB -0.204 29.471 29.700 -0.042 0.000 0.746 298 E HN 0.521 nan 8.360 nan 0.000 0.450 299 V N -1.295 118.581 119.914 -0.064 0.000 2.453 299 V HA 0.043 4.164 4.120 0.002 0.000 0.247 299 V C 2.292 178.350 176.094 -0.059 0.000 1.048 299 V CA 1.497 63.764 62.300 -0.055 0.000 1.049 299 V CB -0.654 31.137 31.823 -0.054 0.000 0.672 299 V HN 0.330 nan 8.190 nan 0.000 0.457 300 A N -1.040 121.730 122.820 -0.083 0.000 2.066 300 A HA -0.048 4.274 4.320 0.002 0.000 0.218 300 A C 2.015 179.573 177.584 -0.043 0.000 1.157 300 A CA 1.749 53.731 52.037 -0.093 0.000 0.670 300 A CB -0.813 18.097 19.000 -0.149 0.000 0.804 300 A HN 0.698 nan 8.150 nan 0.000 0.453 301 C N -1.465 117.823 119.300 -0.020 0.000 3.336 301 C HA 0.334 4.795 4.460 0.002 0.000 0.291 301 C C 0.889 175.946 174.990 0.111 0.000 1.363 301 C CA -0.120 58.929 59.018 0.051 0.000 1.737 301 C CB -1.229 26.547 27.740 0.060 0.000 2.274 301 C HN 0.716 nan 8.230 nan 0.000 0.663 302 N N 0.991 119.723 118.700 0.053 0.000 2.725 302 N HA -0.212 4.529 4.740 0.002 0.000 0.251 302 N C -0.426 175.114 175.510 0.050 0.000 1.031 302 N CA 0.618 53.708 53.050 0.066 0.000 0.720 302 N CB -0.832 37.722 38.487 0.112 0.000 0.930 302 N HN 0.702 nan 8.380 nan 0.000 0.543 303 M N 0.578 120.114 119.600 -0.106 0.000 2.167 303 M HA 0.204 4.685 4.480 0.002 0.000 0.333 303 M C -0.016 176.087 176.300 -0.328 0.000 1.030 303 M CA -0.683 54.365 55.300 -0.419 0.000 0.963 303 M CB 0.907 33.108 32.600 -0.665 0.000 1.589 303 M HN 0.215 nan 8.290 nan 0.000 0.431 304 E N 5.277 125.297 120.200 -0.300 0.000 2.324 304 E HA 0.234 4.585 4.350 0.002 0.000 0.271 304 E C -1.461 174.974 176.600 -0.275 0.000 1.028 304 E CA -0.283 55.992 56.400 -0.209 0.000 0.890 304 E CB 0.701 30.329 29.700 -0.119 0.000 1.004 304 E HN 0.695 nan 8.360 nan 0.000 0.431 305 L N 7.065 128.118 121.223 -0.284 0.000 2.326 305 L HA 0.407 4.748 4.340 0.002 0.000 0.278 305 L C -1.814 174.895 176.870 -0.268 0.000 1.092 305 L CA -2.190 52.461 54.840 -0.315 0.000 0.810 305 L CB 0.846 42.634 42.059 -0.452 0.000 1.153 305 L HN 0.528 nan 8.230 nan 0.000 0.439 306 P HA 0.063 nan 4.420 nan 0.000 0.275 306 P C -0.127 177.194 177.300 0.036 0.000 1.228 306 P CA -0.214 62.869 63.100 -0.028 0.000 0.786 306 P CB 0.793 32.543 31.700 0.083 0.000 0.927 307 H N 0.422 119.543 119.070 0.085 0.000 2.535 307 H HA 0.188 4.745 4.556 0.002 0.000 0.273 307 H C 1.272 176.542 175.328 -0.096 0.000 0.983 307 H CA 1.195 57.271 56.048 0.046 0.000 1.238 307 H CB 0.505 30.258 29.762 -0.015 0.000 1.412 307 H HN 0.657 nan 8.280 nan 0.000 0.562 308 G N -1.835 107.003 108.800 0.063 0.000 2.341 308 G HA2 0.398 4.360 3.960 0.002 0.000 0.299 308 G HA3 0.398 4.360 3.960 0.002 0.000 0.299 308 G C -0.311 174.623 174.900 0.058 0.000 1.274 308 G CA 0.119 45.128 45.100 -0.153 0.000 0.853 308 G HN 0.485 nan 8.290 nan 0.000 0.493 309 G N -0.783 108.018 108.800 0.003 0.000 2.698 309 G HA2 -0.093 3.868 3.960 0.002 0.000 0.233 309 G HA3 -0.093 3.868 3.960 0.002 0.000 0.233 309 G C 0.868 175.844 174.900 0.127 0.000 1.352 309 G CA 1.105 46.238 45.100 0.055 0.000 0.879 309 G HN 1.275 nan 8.290 nan 0.000 0.567 310 E N -0.175 120.077 120.200 0.086 0.000 2.118 310 E HA -0.085 4.266 4.350 0.002 0.000 0.195 310 E C 2.661 179.320 176.600 0.099 0.000 0.992 310 E CA 1.961 58.407 56.400 0.077 0.000 0.804 310 E CB -0.813 28.906 29.700 0.030 0.000 0.741 310 E HN 0.863 nan 8.360 nan 0.000 0.458 311 G N 0.312 109.178 108.800 0.109 0.000 2.418 311 G HA2 -0.301 3.660 3.960 0.002 0.000 0.217 311 G HA3 -0.301 3.660 3.960 0.002 0.000 0.217 311 G C 1.215 176.199 174.900 0.140 0.000 1.158 311 G CA 0.682 45.848 45.100 0.110 0.000 0.771 311 G HN 0.502 nan 8.290 nan 0.000 0.545 312 W N 1.242 122.539 121.300 -0.004 0.000 2.358 312 W HA -0.115 4.546 4.660 0.002 0.000 0.303 312 W C 2.821 179.349 176.519 0.014 0.000 1.208 312 W CA 1.644 58.986 57.345 -0.005 0.000 1.274 312 W CB 0.170 29.624 29.460 -0.010 0.000 1.138 312 W HN 0.144 nan 8.180 nan 0.000 0.515 313 Q N 0.148 120.146 119.800 0.330 0.000 2.046 313 Q HA -0.237 4.104 4.340 0.002 0.000 0.200 313 Q C 2.081 178.096 176.000 0.025 0.000 0.975 313 Q CA 1.932 57.842 55.803 0.179 0.000 0.836 313 Q CB -1.019 27.832 28.738 0.188 0.000 0.896 313 Q HN 0.561 nan 8.270 nan 0.000 0.428 314 Q N 0.357 120.181 119.800 0.041 0.000 2.084 314 Q HA -0.078 4.263 4.340 0.002 0.000 0.202 314 Q C 2.217 178.271 176.000 0.091 0.000 0.978 314 Q CA 0.900 56.729 55.803 0.043 0.000 0.844 314 Q CB -0.140 28.613 28.738 0.024 0.000 0.898 314 Q HN 0.317 nan 8.270 nan 0.000 0.426 315 L N 0.023 121.264 121.223 0.030 0.000 2.353 315 L HA -0.138 4.204 4.340 0.002 0.000 0.220 315 L C 1.618 178.494 176.870 0.011 0.000 1.133 315 L CA 0.882 55.716 54.840 -0.010 0.000 0.798 315 L CB -0.078 41.916 42.059 -0.107 0.000 0.922 315 L HN 0.088 nan 8.230 nan 0.000 0.445 316 R N -0.646 119.813 120.500 -0.069 0.000 2.427 316 R HA 0.096 4.438 4.340 0.002 0.000 0.262 316 R C 0.604 176.883 176.300 -0.035 0.000 0.943 316 R CA 0.035 56.083 56.100 -0.086 0.000 1.081 316 R CB 0.369 30.437 30.300 -0.386 0.000 1.166 316 R HN 0.357 nan 8.270 nan 0.000 0.534 317 Q N -0.642 119.170 119.800 0.020 0.000 2.115 317 Q HA 0.204 4.546 4.340 0.002 0.000 0.249 317 Q C 0.251 176.294 176.000 0.073 0.000 0.830 317 Q CA 0.075 55.899 55.803 0.035 0.000 1.104 317 Q CB 1.843 30.596 28.738 0.025 0.000 1.207 317 Q HN 0.390 nan 8.270 nan 0.000 0.464 318 G N 1.224 110.073 108.800 0.082 0.000 2.179 318 G HA2 -0.351 3.611 3.960 0.002 0.000 0.257 318 G HA3 -0.351 3.611 3.960 0.002 0.000 0.257 318 G C -0.489 174.473 174.900 0.103 0.000 1.010 318 G CA 0.254 45.398 45.100 0.074 0.000 0.736 318 G HN 0.465 nan 8.290 nan 0.000 0.513 319 Y N 0.015 120.307 120.300 -0.013 0.000 2.323 319 Y HA 0.677 5.229 4.550 0.003 0.000 0.331 319 Y C 0.070 175.957 175.900 -0.022 0.000 1.092 319 Y CA -1.332 56.761 58.100 -0.012 0.000 1.150 319 Y CB 0.861 39.317 38.460 -0.006 0.000 1.200 319 Y HN 0.124 nan 8.280 nan 0.000 0.472 320 L N 9.008 129.828 121.223 -0.671 0.000 2.343 320 L HA 0.441 4.782 4.340 0.002 0.000 0.278 320 L C -2.377 174.002 176.870 -0.817 0.000 0.996 320 L CA -2.235 52.282 54.840 -0.539 0.000 0.831 320 L CB 1.849 43.737 42.059 -0.284 0.000 1.232 320 L HN 0.571 nan 8.230 nan 0.000 0.413 321 P HA 0.136 nan 4.420 nan 0.000 0.271 321 P C -2.232 175.019 177.300 -0.081 0.000 1.233 321 P CA -1.393 61.573 63.100 -0.224 0.000 0.764 321 P CB 0.538 32.330 31.700 0.154 0.000 0.825 322 P HA -0.154 nan 4.420 nan 0.000 0.220 322 P C 1.224 178.497 177.300 -0.045 0.000 1.148 322 P CA 1.377 64.448 63.100 -0.050 0.000 0.803 322 P CB -0.011 31.671 31.700 -0.031 0.000 0.782 323 E N -0.701 119.465 120.200 -0.056 0.000 2.265 323 E HA -0.142 4.209 4.350 0.002 0.000 0.196 323 E C 1.344 177.715 176.600 -0.382 0.000 0.996 323 E CA 1.103 57.374 56.400 -0.216 0.000 0.832 323 E CB -1.012 28.513 29.700 -0.292 0.000 0.756 323 E HN 0.321 nan 8.360 nan 0.000 0.491 324 F N 1.031 120.955 119.950 -0.043 0.000 2.653 324 F HA 0.093 4.622 4.527 0.002 0.000 0.288 324 F C 2.295 178.057 175.800 -0.063 0.000 1.121 324 F CA 1.146 59.117 58.000 -0.048 0.000 1.384 324 F CB 0.388 39.356 39.000 -0.053 0.000 1.115 324 F HN 0.063 nan 8.300 nan 0.000 0.599 325 T N -3.198 111.401 114.554 0.076 0.000 3.023 325 T HA 0.366 4.717 4.350 0.002 0.000 0.253 325 T C 1.907 176.593 174.700 -0.023 0.000 1.038 325 T CA 0.541 62.645 62.100 0.006 0.000 0.962 325 T CB 0.013 68.854 68.868 -0.045 0.000 1.018 325 T HN 0.041 nan 8.240 nan 0.000 0.521 326 A N 1.647 124.451 122.820 -0.027 0.000 2.024 326 A HA 0.244 4.566 4.320 0.002 0.000 0.220 326 A C 2.418 179.990 177.584 -0.020 0.000 1.164 326 A CA 1.435 53.455 52.037 -0.029 0.000 0.643 326 A CB -1.334 17.645 19.000 -0.034 0.000 0.806 326 A HN 0.622 nan 8.150 nan 0.000 0.451 327 G N -1.002 107.789 108.800 -0.015 0.000 2.920 327 G HA2 0.314 4.276 3.960 0.002 0.000 0.208 327 G HA3 0.314 4.276 3.960 0.002 0.000 0.208 327 G C 0.528 175.424 174.900 -0.007 0.000 1.159 327 G CA -0.275 44.821 45.100 -0.007 0.000 0.784 327 G HN 0.412 nan 8.290 nan 0.000 0.535 328 L N 2.045 123.258 121.223 -0.018 0.000 2.439 328 L HA 0.243 4.585 4.340 0.002 0.000 0.269 328 L C 1.196 178.064 176.870 -0.003 0.000 1.179 328 L CA -0.608 54.215 54.840 -0.028 0.000 0.828 328 L CB 1.039 43.065 42.059 -0.054 0.000 1.106 328 L HN 0.173 nan 8.230 nan 0.000 0.467 329 S N 0.894 116.606 115.700 0.020 0.000 2.573 329 S HA 0.035 4.506 4.470 0.002 0.000 0.277 329 S C 1.104 175.737 174.600 0.055 0.000 1.346 329 S CA -0.477 57.759 58.200 0.059 0.000 1.034 329 S CB 1.205 64.483 63.200 0.131 0.000 0.879 329 S HN 0.620 nan 8.310 nan 0.000 0.528 330 S N 1.686 117.419 115.700 0.055 0.000 2.399 330 S HA -0.115 4.356 4.470 0.002 0.000 0.231 330 S C 1.683 176.330 174.600 0.079 0.000 1.022 330 S CA 1.630 59.858 58.200 0.046 0.000 0.983 330 S CB -0.533 62.688 63.200 0.035 0.000 0.803 330 S HN 0.836 nan 8.310 nan 0.000 0.480 331 E N 1.100 121.382 120.200 0.137 0.000 2.047 331 E HA -0.035 4.316 4.350 0.002 0.000 0.191 331 E C 1.989 178.774 176.600 0.309 0.000 0.987 331 E CA 0.503 57.034 56.400 0.217 0.000 0.799 331 E CB -0.346 29.497 29.700 0.238 0.000 0.752 331 E HN 0.275 nan 8.360 nan 0.000 0.449 332 L N 0.851 122.229 121.223 0.258 0.000 2.093 332 L HA -0.048 4.293 4.340 0.002 0.000 0.208 332 L C 2.210 179.031 176.870 -0.083 0.000 1.085 332 L CA 1.695 56.489 54.840 -0.078 0.000 0.755 332 L CB -0.292 41.559 42.059 -0.346 0.000 0.904 332 L HN -0.031 nan 8.230 nan 0.000 0.435 333 R N -1.171 119.309 120.500 -0.033 0.000 2.091 333 R HA -0.181 4.160 4.340 0.002 0.000 0.238 333 R C 2.475 178.760 176.300 -0.024 0.000 1.136 333 R CA 1.615 57.688 56.100 -0.045 0.000 0.959 333 R CB -0.439 29.842 30.300 -0.031 0.000 0.856 333 R HN 0.494 nan 8.270 nan 0.000 0.437 334 S N -0.347 115.364 115.700 0.019 0.000 2.370 334 S HA -0.105 4.366 4.470 0.002 0.000 0.226 334 S C 1.924 176.541 174.600 0.028 0.000 1.033 334 S CA 1.517 59.734 58.200 0.028 0.000 1.011 334 S CB -0.163 63.069 63.200 0.053 0.000 0.852 334 S HN 0.249 nan 8.310 nan 0.000 0.457 335 V N 2.120 122.065 119.914 0.052 0.000 2.343 335 V HA -0.128 3.993 4.120 0.002 0.000 0.247 335 V C 2.399 178.480 176.094 -0.022 0.000 1.051 335 V CA 1.774 64.102 62.300 0.046 0.000 1.036 335 V CB -0.704 31.190 31.823 0.119 0.000 0.654 335 V HN 0.475 nan 8.190 nan 0.000 0.451 336 L N -0.464 120.716 121.223 -0.071 0.000 2.042 336 L HA -0.164 4.177 4.340 0.002 0.000 0.210 336 L C 2.484 179.298 176.870 -0.093 0.000 1.076 336 L CA 1.145 55.919 54.840 -0.111 0.000 0.749 336 L CB -0.692 41.280 42.059 -0.145 0.000 0.893 336 L HN 0.203 nan 8.230 nan 0.000 0.432 337 V N -0.264 119.614 119.914 -0.060 0.000 2.407 337 V HA -0.321 3.801 4.120 0.002 0.000 0.248 337 V C 2.468 178.552 176.094 -0.018 0.000 1.055 337 V CA 1.906 64.183 62.300 -0.039 0.000 1.049 337 V CB -0.407 31.402 31.823 -0.023 0.000 0.662 337 V HN 0.409 nan 8.190 nan 0.000 0.455 338 M N -1.261 118.334 119.600 -0.007 0.000 2.159 338 M HA -0.189 4.292 4.480 0.002 0.000 0.263 338 M C 2.163 178.470 176.300 0.010 0.000 1.063 338 M CA 1.976 57.282 55.300 0.010 0.000 1.110 338 M CB -0.351 32.261 32.600 0.021 0.000 1.374 338 M HN 0.283 nan 8.290 nan 0.000 0.411 339 M N -0.699 118.889 119.600 -0.019 0.000 2.388 339 M HA -0.034 4.448 4.480 0.002 0.000 0.265 339 M C 1.424 177.694 176.300 -0.050 0.000 1.088 339 M CA 0.993 56.275 55.300 -0.030 0.000 1.134 339 M CB 0.002 32.556 32.600 -0.076 0.000 1.384 339 M HN 0.231 nan 8.290 nan 0.000 0.447 340 L N 0.007 121.175 121.223 -0.093 0.000 2.628 340 L HA 0.102 4.443 4.340 0.002 0.000 0.229 340 L C 0.580 177.552 176.870 0.170 0.000 1.137 340 L CA -0.399 54.369 54.840 -0.121 0.000 0.909 340 L CB -0.300 41.617 42.059 -0.237 0.000 1.137 340 L HN 0.112 nan 8.230 nan 0.000 0.470 341 E N 2.016 122.291 120.200 0.124 0.000 2.694 341 E HA -0.089 4.262 4.350 0.002 0.000 0.250 341 E C -1.680 174.999 176.600 0.131 0.000 0.963 341 E CA -1.033 55.430 56.400 0.105 0.000 0.949 341 E CB 0.771 30.510 29.700 0.065 0.000 0.911 341 E HN -0.010 nan 8.360 nan 0.000 0.500 342 P HA -0.076 nan 4.420 nan 0.000 0.218 342 P C -0.298 176.972 177.300 -0.050 0.000 1.149 342 P CA 0.971 64.066 63.100 -0.009 0.000 0.817 342 P CB 0.165 31.854 31.700 -0.019 0.000 0.785 343 D N -0.024 120.365 120.400 -0.017 0.000 2.325 343 D HA 0.041 4.683 4.640 0.002 0.000 0.251 343 D C -1.386 174.903 176.300 -0.018 0.000 1.196 343 D CA -2.311 51.673 54.000 -0.026 0.000 0.866 343 D CB 0.895 41.687 40.800 -0.012 0.000 1.101 343 D HN 0.053 nan 8.370 nan 0.000 0.476 344 P HA -0.117 nan 4.420 nan 0.000 0.222 344 P C 0.807 178.100 177.300 -0.011 0.000 1.147 344 P CA 0.863 63.950 63.100 -0.023 0.000 0.790 344 P CB 0.405 32.077 31.700 -0.047 0.000 0.780 345 K N -0.364 120.028 120.400 -0.013 0.000 2.211 345 K HA 0.024 4.345 4.320 0.002 0.000 0.203 345 K C 1.906 178.507 176.600 0.002 0.000 1.050 345 K CA 0.889 57.171 56.287 -0.007 0.000 0.945 345 K CB -0.247 32.248 32.500 -0.009 0.000 0.732 345 K HN 0.253 nan 8.250 nan 0.000 0.451 346 L N 0.064 121.290 121.223 0.006 0.000 2.616 346 L HA 0.132 4.473 4.340 0.002 0.000 0.229 346 L C 1.063 177.946 176.870 0.022 0.000 1.110 346 L CA -0.271 54.576 54.840 0.012 0.000 0.884 346 L CB 0.067 42.133 42.059 0.012 0.000 1.115 346 L HN 0.050 nan 8.230 nan 0.000 0.481 347 R N 1.647 122.163 120.500 0.027 0.000 2.543 347 R HA 0.386 4.727 4.340 0.002 0.000 0.277 347 R C 0.236 176.559 176.300 0.039 0.000 1.074 347 R CA -0.032 56.094 56.100 0.043 0.000 1.076 347 R CB 0.828 31.166 30.300 0.063 0.000 0.993 347 R HN 0.094 nan 8.270 nan 0.000 0.459 348 A N 2.647 125.492 122.820 0.042 0.000 2.483 348 A HA 0.123 4.444 4.320 0.002 0.000 0.238 348 A C 0.261 177.876 177.584 0.053 0.000 1.070 348 A CA 0.165 52.228 52.037 0.042 0.000 0.770 348 A CB 0.148 19.173 19.000 0.042 0.000 1.008 348 A HN 0.845 nan 8.150 nan 0.000 0.497 349 T N -0.776 113.810 114.554 0.054 0.000 2.899 349 T HA 0.528 4.879 4.350 0.002 0.000 0.284 349 T C 1.273 176.025 174.700 0.086 0.000 1.004 349 T CA -0.087 62.058 62.100 0.074 0.000 1.043 349 T CB 1.340 70.246 68.868 0.063 0.000 1.013 349 T HN 1.229 nan 8.240 nan 0.000 0.518 350 A N 0.864 123.759 122.820 0.124 0.000 1.902 350 A HA -0.073 4.248 4.320 0.002 0.000 0.217 350 A C 2.257 179.882 177.584 0.069 0.000 1.181 350 A CA 1.641 53.734 52.037 0.093 0.000 0.623 350 A CB -0.998 18.050 19.000 0.081 0.000 0.818 350 A HN 0.984 nan 8.150 nan 0.000 0.443 351 E N -0.420 119.823 120.200 0.072 0.000 2.110 351 E HA -0.106 4.245 4.350 0.002 0.000 0.193 351 E C 2.322 178.951 176.600 0.048 0.000 0.988 351 E CA 0.875 57.309 56.400 0.056 0.000 0.804 351 E CB -0.258 29.474 29.700 0.055 0.000 0.745 351 E HN 0.632 nan 8.360 nan 0.000 0.458 352 A N 1.118 123.967 122.820 0.048 0.000 1.898 352 A HA -0.149 4.172 4.320 0.002 0.000 0.216 352 A C 2.181 179.790 177.584 0.041 0.000 1.181 352 A CA 0.965 53.025 52.037 0.040 0.000 0.620 352 A CB -0.614 18.409 19.000 0.037 0.000 0.819 352 A HN 0.122 nan 8.150 nan 0.000 0.442 353 L N -0.698 120.554 121.223 0.049 0.000 2.042 353 L HA -0.185 4.157 4.340 0.002 0.000 0.210 353 L C 2.415 179.317 176.870 0.054 0.000 1.076 353 L CA 1.122 55.996 54.840 0.056 0.000 0.749 353 L CB -0.498 41.599 42.059 0.063 0.000 0.893 353 L HN 0.351 nan 8.230 nan 0.000 0.432 354 L N -0.655 120.597 121.223 0.049 0.000 2.376 354 L HA -0.103 4.239 4.340 0.002 0.000 0.219 354 L C 2.565 179.452 176.870 0.028 0.000 1.133 354 L CA 0.627 55.493 54.840 0.043 0.000 0.816 354 L CB -0.500 41.586 42.059 0.046 0.000 0.933 354 L HN 0.223 nan 8.230 nan 0.000 0.449 355 A N -0.417 122.419 122.820 0.026 0.000 2.123 355 A HA 0.132 4.454 4.320 0.002 0.000 0.214 355 A C 1.102 178.689 177.584 0.005 0.000 1.152 355 A CA -0.035 52.011 52.037 0.015 0.000 0.728 355 A CB -0.246 18.764 19.000 0.017 0.000 0.814 355 A HN 0.225 nan 8.150 nan 0.000 0.464 356 L N 0.194 121.422 121.223 0.008 0.000 2.455 356 L HA 0.094 4.436 4.340 0.002 0.000 0.272 356 L C -1.413 175.436 176.870 -0.035 0.000 1.174 356 L CA -1.406 53.431 54.840 -0.005 0.000 0.869 356 L CB 0.563 42.629 42.059 0.012 0.000 1.130 356 L HN 0.080 nan 8.230 nan 0.000 0.474 357 P HA -0.204 nan 4.420 nan 0.000 0.217 357 P C 1.621 178.838 177.300 -0.137 0.000 1.148 357 P CA 1.103 64.156 63.100 -0.078 0.000 0.834 357 P CB 0.038 31.696 31.700 -0.070 0.000 0.783 358 V N -3.855 115.951 119.914 -0.180 0.000 2.594 358 V HA -0.126 3.996 4.120 0.002 0.000 0.253 358 V C 1.724 177.597 176.094 -0.368 0.000 1.069 358 V CA 1.695 63.773 62.300 -0.370 0.000 1.082 358 V CB -1.403 30.113 31.823 -0.512 0.000 0.680 358 V HN 0.056 nan 8.190 nan 0.000 0.469 359 L N -0.445 120.689 121.223 -0.148 0.000 2.769 359 L HA 0.361 4.702 4.340 0.002 0.000 0.240 359 L C 1.249 178.102 176.870 -0.030 0.000 1.163 359 L CA -0.158 54.659 54.840 -0.038 0.000 0.962 359 L CB 0.069 42.168 42.059 0.066 0.000 1.258 359 L HN 0.211 nan 8.230 nan 0.000 0.513 360 R N 0.405 120.868 120.500 -0.063 0.000 2.577 360 R HA 0.410 4.751 4.340 0.002 0.000 0.269 360 R C 0.490 176.764 176.300 -0.044 0.000 1.084 360 R CA -0.110 55.966 56.100 -0.040 0.000 1.163 360 R CB 0.361 30.636 30.300 -0.042 0.000 1.100 360 R HN 0.146 nan 8.270 nan 0.000 0.547 361 Q N 2.686 122.470 119.800 -0.026 0.000 2.436 361 Q HA 0.042 4.383 4.340 0.002 0.000 0.326 361 Q C -1.842 174.133 176.000 -0.042 0.000 1.079 361 Q CA -0.552 55.236 55.803 -0.025 0.000 1.049 361 Q CB -1.250 27.478 28.738 -0.017 0.000 1.047 361 Q HN 0.367 nan 8.270 nan 0.000 0.386 362 P HA 0.000 nan 4.420 nan 0.000 0.216 362 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 362 P CB 0.000 31.665 31.700 -0.058 0.000 0.726