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 2qd5_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.280 176.300 -0.034 0.000 0.893 65 R CA 0.000 56.082 56.100 -0.029 0.000 0.921 65 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 66 K N 1.409 121.790 120.400 -0.031 0.000 2.518 66 K HA 0.119 4.446 4.320 0.012 0.000 0.276 66 K C -2.231 174.346 176.600 -0.038 0.000 0.974 66 K CA -0.724 55.545 56.287 -0.029 0.000 0.986 66 K CB 0.270 32.756 32.500 -0.023 0.000 0.901 66 K HN 0.358 nan 8.250 nan 0.000 0.497 67 P HA 0.022 nan 4.420 nan 0.000 0.266 67 P C -0.732 176.545 177.300 -0.038 0.000 1.215 67 P CA -0.060 63.021 63.100 -0.032 0.000 0.763 67 P CB 1.245 32.945 31.700 -0.001 0.000 0.806 68 K N 2.809 123.161 120.400 -0.080 0.000 2.102 68 K HA 0.090 4.417 4.320 0.012 0.000 0.208 68 K C 0.128 176.679 176.600 -0.083 0.000 1.027 68 K CA 1.397 57.628 56.287 -0.093 0.000 0.958 68 K CB -0.585 31.834 32.500 -0.136 0.000 0.819 68 K HN 0.218 nan 8.250 nan 0.000 0.453 69 T N 1.477 115.965 114.554 -0.110 0.000 2.738 69 T HA 0.555 4.912 4.350 0.012 0.000 0.298 69 T C -0.135 174.615 174.700 0.083 0.000 0.962 69 T CA -0.468 61.620 62.100 -0.020 0.000 0.972 69 T CB 1.169 70.063 68.868 0.043 0.000 0.928 69 T HN 0.418 nan 8.240 nan 0.000 0.474 70 G N 2.410 111.246 108.800 0.061 0.000 2.400 70 G HA2 0.646 4.613 3.960 0.012 0.000 0.301 70 G HA3 0.646 4.613 3.960 0.012 0.000 0.301 70 G C -0.498 174.493 174.900 0.152 0.000 1.154 70 G CA -0.663 44.542 45.100 0.174 0.000 0.852 70 G HN 0.766 nan 8.290 nan 0.000 0.511 71 I N 2.622 123.376 120.570 0.306 0.000 2.495 71 I HA 0.128 4.305 4.170 0.012 0.000 0.277 71 I C -0.698 175.626 176.117 0.345 0.000 1.045 71 I CA -0.713 60.756 61.300 0.282 0.000 1.135 71 I CB 1.709 39.879 38.000 0.282 0.000 1.241 71 I HN 0.226 nan 8.210 nan 0.000 0.469 72 L N 7.580 128.971 121.223 0.280 0.000 2.369 72 L HA 0.324 4.671 4.340 0.012 0.000 0.279 72 L C -0.188 176.842 176.870 0.267 0.000 1.108 72 L CA 0.544 55.555 54.840 0.285 0.000 0.852 72 L CB 0.498 42.751 42.059 0.324 0.000 1.169 72 L HN 0.501 nan 8.230 nan 0.000 0.452 73 M N 7.005 126.714 119.600 0.181 0.000 2.069 73 M HA 0.337 4.824 4.480 0.012 0.000 0.349 73 M C -0.787 175.543 176.300 0.050 0.000 1.194 73 M CA -0.131 55.200 55.300 0.051 0.000 1.081 73 M CB 0.591 33.170 32.600 -0.035 0.000 1.500 73 M HN 0.458 nan 8.290 nan 0.000 0.438 74 L N 3.841 125.116 121.223 0.086 0.000 2.312 74 L HA 0.566 4.913 4.340 0.012 0.000 0.281 74 L C 0.205 177.127 176.870 0.086 0.000 1.070 74 L CA -0.378 54.543 54.840 0.134 0.000 0.805 74 L CB 0.737 42.913 42.059 0.195 0.000 1.174 74 L HN 0.693 nan 8.230 nan 0.000 0.434 75 N N 1.417 120.218 118.700 0.168 0.000 3.185 75 N HA 0.234 4.981 4.740 0.012 0.000 0.238 75 N C 0.120 175.738 175.510 0.180 0.000 1.451 75 N CA -0.568 52.504 53.050 0.038 0.000 0.888 75 N CB 1.496 40.006 38.487 0.038 0.000 1.413 75 N HN 0.653 nan 8.380 nan 0.000 0.511 76 M N 0.056 119.748 119.600 0.154 0.000 2.394 76 M HA 0.284 4.771 4.480 0.012 0.000 0.264 76 M C 1.040 177.309 176.300 -0.052 0.000 1.073 76 M CA 1.299 56.616 55.300 0.028 0.000 1.111 76 M CB -0.547 32.220 32.600 0.279 0.000 1.401 76 M HN 0.594 nan 8.290 nan 0.000 0.448 77 G N 0.147 108.761 108.800 -0.310 0.000 2.782 77 G HA2 0.149 4.116 3.960 0.012 0.000 0.228 77 G HA3 0.149 4.116 3.960 0.012 0.000 0.228 77 G C -0.366 174.263 174.900 -0.451 0.000 1.372 77 G CA -0.589 43.850 45.100 -1.103 0.000 0.862 77 G HN 1.082 nan 8.290 nan 0.000 0.547 78 G N -1.012 107.444 108.800 -0.574 0.000 2.698 78 G HA2 0.842 4.809 3.960 0.012 0.000 0.293 78 G HA3 0.842 4.809 3.960 0.012 0.000 0.293 78 G C -3.095 171.428 174.900 -0.627 0.000 1.437 78 G CA -0.145 44.574 45.100 -0.636 0.000 0.852 78 G HN 0.820 nan 8.290 nan 0.000 0.499 79 P HA 0.100 nan 4.420 nan 0.000 0.269 79 P C 0.835 177.886 177.300 -0.414 0.000 1.252 79 P CA 0.070 62.823 63.100 -0.578 0.000 0.780 79 P CB 1.021 32.304 31.700 -0.695 0.000 0.829 80 E N 2.594 122.671 120.200 -0.205 0.000 2.097 80 E HA -0.142 4.215 4.350 0.012 0.000 0.196 80 E C 0.659 177.194 176.600 -0.108 0.000 1.000 80 E CA 1.175 57.507 56.400 -0.113 0.000 0.804 80 E CB -0.556 29.128 29.700 -0.027 0.000 0.740 80 E HN 0.550 nan 8.360 nan 0.000 0.454 81 T N -3.103 111.386 114.554 -0.108 0.000 2.838 81 T HA 0.427 4.784 4.350 0.012 0.000 0.292 81 T C 1.009 175.653 174.700 -0.093 0.000 1.113 81 T CA -0.852 61.204 62.100 -0.074 0.000 1.008 81 T CB 1.174 70.025 68.868 -0.028 0.000 1.259 81 T HN -0.005 nan 8.240 nan 0.000 0.520 82 L N 0.421 121.619 121.223 -0.043 0.000 2.191 82 L HA 0.096 4.443 4.340 0.012 0.000 0.212 82 L C 2.866 179.735 176.870 -0.001 0.000 1.103 82 L CA 1.586 56.415 54.840 -0.019 0.000 0.769 82 L CB -0.977 41.096 42.059 0.023 0.000 0.908 82 L HN 1.011 nan 8.230 nan 0.000 0.438 83 G N -0.418 108.384 108.800 0.004 0.000 2.448 83 G HA2 -0.208 3.759 3.960 0.012 0.000 0.219 83 G HA3 -0.208 3.759 3.960 0.012 0.000 0.219 83 G C 1.111 176.039 174.900 0.046 0.000 1.127 83 G CA 0.604 45.719 45.100 0.026 0.000 0.766 83 G HN 0.381 nan 8.290 nan 0.000 0.552 84 D N 0.275 120.687 120.400 0.020 0.000 2.347 84 D HA 0.010 4.657 4.640 0.012 0.000 0.213 84 D C 2.549 178.898 176.300 0.082 0.000 0.985 84 D CA 0.026 54.056 54.000 0.049 0.000 0.879 84 D CB 0.360 41.160 40.800 0.001 0.000 0.919 84 D HN 0.175 nan 8.370 nan 0.000 0.526 85 V N 1.683 121.629 119.914 0.052 0.000 2.233 85 V HA -0.325 3.802 4.120 0.012 0.000 0.252 85 V C 2.515 178.747 176.094 0.229 0.000 1.063 85 V CA 1.901 64.277 62.300 0.127 0.000 1.032 85 V CB -0.741 31.154 31.823 0.120 0.000 0.645 85 V HN 0.424 nan 8.190 nan 0.000 0.446 86 H N 0.002 119.139 119.070 0.112 0.000 2.352 86 H HA -0.184 4.377 4.556 0.009 0.000 0.299 86 H C 2.081 177.472 175.328 0.104 0.000 1.097 86 H CA 2.100 58.206 56.048 0.096 0.000 1.311 86 H CB -0.141 29.659 29.762 0.064 0.000 1.377 86 H HN 0.479 nan 8.280 nan 0.000 0.504 87 D N -0.259 120.279 120.400 0.231 0.000 2.269 87 D HA -0.111 4.536 4.640 0.012 0.000 0.208 87 D C 1.992 178.363 176.300 0.117 0.000 0.963 87 D CA 0.342 54.441 54.000 0.165 0.000 0.864 87 D CB -0.413 40.506 40.800 0.199 0.000 0.936 87 D HN 0.342 nan 8.370 nan 0.000 0.505 88 F N 1.694 121.638 119.950 -0.010 0.000 2.098 88 F HA -0.055 4.477 4.527 0.009 0.000 0.294 88 F C 2.066 177.809 175.800 -0.095 0.000 1.107 88 F CA 0.994 58.981 58.000 -0.022 0.000 1.234 88 F CB -0.456 38.525 39.000 -0.032 0.000 1.002 88 F HN -0.184 nan 8.300 nan 0.000 0.472 89 L N -0.168 120.928 121.223 -0.212 0.000 2.083 89 L HA -0.184 4.163 4.340 0.012 0.000 0.209 89 L C 2.464 179.235 176.870 -0.165 0.000 1.083 89 L CA 0.964 55.641 54.840 -0.272 0.000 0.752 89 L CB -0.978 41.096 42.059 0.025 0.000 0.899 89 L HN 0.309 nan 8.230 nan 0.000 0.433 90 L N 0.425 121.532 121.223 -0.193 0.000 1.970 90 L HA -0.225 4.122 4.340 0.012 0.000 0.212 90 L C 2.766 179.573 176.870 -0.105 0.000 1.071 90 L CA 1.854 56.607 54.840 -0.146 0.000 0.751 90 L CB -0.480 41.482 42.059 -0.162 0.000 0.889 90 L HN 0.082 nan 8.230 nan 0.000 0.432 91 R N -0.824 119.603 120.500 -0.122 0.000 2.120 91 R HA -0.128 4.219 4.340 0.012 0.000 0.234 91 R C 2.315 178.439 176.300 -0.293 0.000 1.123 91 R CA 1.534 57.589 56.100 -0.074 0.000 0.975 91 R CB -0.558 29.792 30.300 0.083 0.000 0.866 91 R HN 0.453 nan 8.270 nan 0.000 0.446 92 L N -0.079 120.698 121.223 -0.744 0.000 2.005 92 L HA -0.103 4.244 4.340 0.012 0.000 0.207 92 L C 1.467 177.888 176.870 -0.749 0.000 1.072 92 L CA 1.485 55.555 54.840 -1.284 0.000 0.744 92 L CB -0.104 40.980 42.059 -1.626 0.000 0.895 92 L HN 0.063 nan 8.230 nan 0.000 0.433 93 F N -0.527 119.191 119.950 -0.387 0.000 2.771 93 F HA -0.046 4.490 4.527 0.015 0.000 0.299 93 F C 1.793 177.504 175.800 -0.148 0.000 1.177 93 F CA 0.443 58.304 58.000 -0.232 0.000 1.450 93 F CB -0.024 38.858 39.000 -0.197 0.000 1.114 93 F HN 0.072 nan 8.300 nan 0.000 0.587 94 L N -0.998 120.214 121.223 -0.017 0.000 2.585 94 L HA 0.071 4.418 4.340 0.012 0.000 0.226 94 L C 0.406 177.279 176.870 0.005 0.000 1.113 94 L CA -0.006 54.842 54.840 0.012 0.000 0.876 94 L CB -0.047 42.022 42.059 0.017 0.000 1.072 94 L HN -0.154 nan 8.230 nan 0.000 0.468 95 D N 1.191 121.570 120.400 -0.036 0.000 2.367 95 D HA 0.003 4.650 4.640 0.012 0.000 0.255 95 D C 1.128 177.429 176.300 0.002 0.000 1.300 95 D CA 0.210 54.216 54.000 0.011 0.000 0.959 95 D CB 0.663 41.483 40.800 0.033 0.000 1.064 95 D HN 0.066 nan 8.370 nan 0.000 0.509 96 R N 2.170 122.682 120.500 0.020 0.000 2.339 96 R HA -0.033 4.314 4.340 0.012 0.000 0.199 96 R C 0.547 176.852 176.300 0.009 0.000 1.018 96 R CA 0.453 56.561 56.100 0.014 0.000 1.036 96 R CB 0.467 30.780 30.300 0.022 0.000 0.899 96 R HN 0.397 nan 8.270 nan 0.000 0.473 97 D N 0.011 120.420 120.400 0.015 0.000 2.346 97 D HA -0.054 4.593 4.640 0.012 0.000 0.206 97 D C 1.547 177.833 176.300 -0.022 0.000 1.001 97 D CA 0.527 54.531 54.000 0.006 0.000 0.871 97 D CB 0.425 41.240 40.800 0.024 0.000 0.943 97 D HN 0.120 nan 8.370 nan 0.000 0.518 98 L N 0.047 121.254 121.223 -0.026 0.000 2.357 98 L HA 0.244 4.591 4.340 0.012 0.000 0.211 98 L C 0.456 177.281 176.870 -0.075 0.000 1.075 98 L CA 0.856 55.657 54.840 -0.064 0.000 0.830 98 L CB 0.092 42.103 42.059 -0.080 0.000 0.996 98 L HN -0.070 nan 8.230 nan 0.000 0.467 99 M N -2.088 117.481 119.600 -0.051 0.000 2.949 99 M HA 0.564 5.051 4.480 0.012 0.000 0.270 99 M C -1.351 174.944 176.300 -0.009 0.000 1.221 99 M CA -0.286 54.994 55.300 -0.034 0.000 0.818 99 M CB 1.794 34.380 32.600 -0.023 0.000 1.635 99 M HN -0.135 nan 8.290 nan 0.000 0.492 100 T N 0.239 114.794 114.554 0.001 0.000 3.071 100 T HA 0.744 5.101 4.350 0.012 0.000 0.311 100 T C -1.026 173.686 174.700 0.020 0.000 1.042 100 T CA -0.707 61.400 62.100 0.011 0.000 1.028 100 T CB 1.242 70.112 68.868 0.002 0.000 1.068 100 T HN 0.738 nan 8.240 nan 0.000 0.451 101 L N 3.061 124.302 121.223 0.029 0.000 2.286 101 L HA 0.558 4.905 4.340 0.012 0.000 0.265 101 L C -1.570 175.314 176.870 0.023 0.000 1.012 101 L CA -2.802 52.057 54.840 0.032 0.000 0.818 101 L CB 1.418 43.504 42.059 0.045 0.000 1.337 101 L HN 0.387 nan 8.230 nan 0.000 0.438 102 P HA -0.091 nan 4.420 nan 0.000 0.207 102 P C -0.139 177.170 177.300 0.015 0.000 0.993 102 P CA 0.539 63.647 63.100 0.014 0.000 0.885 102 P CB -0.053 31.654 31.700 0.011 0.000 0.600 103 I N -0.297 120.281 120.570 0.013 0.000 2.556 103 I HA 0.113 4.290 4.170 0.012 0.000 0.284 103 I C 0.844 176.974 176.117 0.022 0.000 1.114 103 I CA 0.304 61.612 61.300 0.013 0.000 1.418 103 I CB 0.565 38.569 38.000 0.007 0.000 1.394 103 I HN 0.258 nan 8.210 nan 0.000 0.552 104 Q N 4.670 124.485 119.800 0.024 0.000 2.499 104 Q HA 0.097 4.444 4.340 0.012 0.000 0.213 104 Q C 1.272 177.293 176.000 0.035 0.000 0.929 104 Q CA 0.241 56.064 55.803 0.032 0.000 0.904 104 Q CB 0.304 29.060 28.738 0.031 0.000 1.052 104 Q HN 0.740 nan 8.270 nan 0.000 0.589 105 N N 0.443 119.162 118.700 0.031 0.000 2.573 105 N HA -0.088 4.659 4.740 0.012 0.000 0.187 105 N C 0.911 176.443 175.510 0.036 0.000 1.107 105 N CA 0.742 53.812 53.050 0.034 0.000 0.918 105 N CB 0.244 38.748 38.487 0.029 0.000 0.966 105 N HN 0.222 nan 8.380 nan 0.000 0.448 106 K N 0.647 121.068 120.400 0.033 0.000 2.225 106 K HA 0.153 4.481 4.320 0.012 0.000 0.204 106 K C 2.046 178.679 176.600 0.054 0.000 1.047 106 K CA 0.185 56.492 56.287 0.034 0.000 0.970 106 K CB -0.127 32.382 32.500 0.015 0.000 0.939 106 K HN 0.187 nan 8.250 nan 0.000 0.472 107 L N -1.224 120.033 121.223 0.057 0.000 2.418 107 L HA 0.261 4.608 4.340 0.012 0.000 0.218 107 L C 2.225 179.143 176.870 0.081 0.000 1.125 107 L CA 0.966 55.870 54.840 0.107 0.000 0.835 107 L CB -0.650 41.461 42.059 0.086 0.000 0.953 107 L HN -0.117 nan 8.230 nan 0.000 0.454 108 A N 1.827 124.669 122.820 0.037 0.000 1.877 108 A HA -0.046 4.281 4.320 0.012 0.000 0.216 108 A C 0.239 177.802 177.584 -0.035 0.000 1.186 108 A CA 1.654 53.691 52.037 0.000 0.000 0.620 108 A CB -1.777 17.253 19.000 0.051 0.000 0.822 108 A HN 0.422 nan 8.150 nan 0.000 0.443 109 P HA -0.144 nan 4.420 nan 0.000 0.218 109 P C 1.394 178.732 177.300 0.064 0.000 1.148 109 P CA 1.064 64.192 63.100 0.046 0.000 0.822 109 P CB -0.097 31.660 31.700 0.094 0.000 0.784 110 F N 0.453 120.366 119.950 -0.063 0.000 2.053 110 F HA -0.114 4.415 4.527 0.004 0.000 0.292 110 F C 2.030 177.742 175.800 -0.145 0.000 1.125 110 F CA 1.266 59.224 58.000 -0.071 0.000 1.193 110 F CB -1.152 37.808 39.000 -0.068 0.000 0.996 110 F HN -0.279 nan 8.300 nan 0.000 0.470 111 I N 0.898 121.110 120.570 -0.597 0.000 2.181 111 I HA -0.416 3.761 4.170 0.012 0.000 0.247 111 I C 2.655 178.291 176.117 -0.801 0.000 1.081 111 I CA 1.354 62.127 61.300 -0.879 0.000 1.340 111 I CB -1.230 36.236 38.000 -0.891 0.000 1.036 111 I HN 0.359 nan 8.210 nan 0.000 0.417 112 A N 0.887 123.361 122.820 -0.577 0.000 1.829 112 A HA -0.221 4.106 4.320 0.012 0.000 0.216 112 A C 2.350 179.784 177.584 -0.250 0.000 1.207 112 A CA 1.616 53.436 52.037 -0.361 0.000 0.622 112 A CB -0.598 18.198 19.000 -0.341 0.000 0.846 112 A HN 0.189 nan 8.150 nan 0.000 0.447 113 K N -0.471 119.852 120.400 -0.128 0.000 2.077 113 K HA -0.235 4.092 4.320 0.012 0.000 0.213 113 K C 2.224 178.762 176.600 -0.104 0.000 1.051 113 K CA 1.853 58.178 56.287 0.062 0.000 0.929 113 K CB -0.495 32.093 32.500 0.146 0.000 0.715 113 K HN 0.559 nan 8.250 nan 0.000 0.451 114 R N 1.150 121.424 120.500 -0.375 0.000 2.113 114 R HA -0.188 4.159 4.340 0.012 0.000 0.231 114 R C 2.016 178.173 176.300 -0.238 0.000 1.129 114 R CA 2.340 58.183 56.100 -0.428 0.000 0.915 114 R CB -0.159 29.573 30.300 -0.945 0.000 0.837 114 R HN 0.194 nan 8.270 nan 0.000 0.430 115 R N -0.348 119.999 120.500 -0.256 0.000 2.335 115 R HA 0.137 4.484 4.340 0.012 0.000 0.223 115 R C 1.296 177.575 176.300 -0.035 0.000 0.940 115 R CA 0.718 56.743 56.100 -0.125 0.000 1.086 115 R CB -0.233 29.993 30.300 -0.124 0.000 1.073 115 R HN 0.067 nan 8.270 nan 0.000 0.504 116 T N 1.749 116.290 114.554 -0.021 0.000 2.833 116 T HA -0.021 4.336 4.350 0.012 0.000 0.269 116 T C -1.024 173.720 174.700 0.073 0.000 1.054 116 T CA 1.117 63.254 62.100 0.061 0.000 1.135 116 T CB -0.548 68.387 68.868 0.112 0.000 0.869 116 T HN 0.290 nan 8.240 nan 0.000 0.466 117 P HA -0.092 nan 4.420 nan 0.000 0.214 117 P C 1.514 178.840 177.300 0.045 0.000 1.162 117 P CA 1.213 64.338 63.100 0.042 0.000 0.879 117 P CB -0.086 31.628 31.700 0.023 0.000 0.786 118 K N -0.610 119.807 120.400 0.029 0.000 2.147 118 K HA -0.077 4.250 4.320 0.012 0.000 0.205 118 K C 1.713 178.340 176.600 0.045 0.000 1.049 118 K CA 1.435 57.737 56.287 0.024 0.000 0.936 118 K CB -0.857 31.644 32.500 0.002 0.000 0.722 118 K HN 0.018 nan 8.250 nan 0.000 0.446 119 I N 2.142 122.762 120.570 0.083 0.000 2.439 119 I HA -0.136 4.041 4.170 0.012 0.000 0.251 119 I C 2.359 178.604 176.117 0.212 0.000 1.139 119 I CA 1.252 62.640 61.300 0.147 0.000 1.438 119 I CB -1.144 36.989 38.000 0.221 0.000 1.085 119 I HN 0.329 nan 8.210 nan 0.000 0.427 120 Q N 0.296 120.196 119.800 0.166 0.000 2.119 120 Q HA -0.240 4.107 4.340 0.012 0.000 0.201 120 Q C 2.098 178.177 176.000 0.131 0.000 0.972 120 Q CA 1.438 57.338 55.803 0.161 0.000 0.847 120 Q CB 0.006 28.807 28.738 0.105 0.000 0.903 120 Q HN 0.383 nan 8.270 nan 0.000 0.433 121 E N 0.619 120.869 120.200 0.082 0.000 2.051 121 E HA -0.200 4.157 4.350 0.012 0.000 0.192 121 E C 2.031 178.654 176.600 0.037 0.000 0.991 121 E CA 1.234 57.664 56.400 0.050 0.000 0.799 121 E CB 0.094 29.810 29.700 0.027 0.000 0.748 121 E HN 0.190 nan 8.360 nan 0.000 0.449 122 Q N -0.558 119.251 119.800 0.015 0.000 2.077 122 Q HA -0.208 4.139 4.340 0.012 0.000 0.206 122 Q C 2.228 178.172 176.000 -0.093 0.000 0.989 122 Q CA 1.722 57.485 55.803 -0.067 0.000 0.853 122 Q CB -0.658 28.003 28.738 -0.129 0.000 0.907 122 Q HN 0.516 nan 8.270 nan 0.000 0.418 123 Y N 0.444 120.751 120.300 0.012 0.000 2.352 123 Y HA -0.137 4.418 4.550 0.009 0.000 0.292 123 Y C 2.652 178.556 175.900 0.006 0.000 1.136 123 Y CA 1.078 59.182 58.100 0.006 0.000 1.227 123 Y CB -0.014 38.443 38.460 -0.005 0.000 0.991 123 Y HN 0.075 nan 8.280 nan 0.000 0.545 124 R N 0.331 120.917 120.500 0.143 0.000 2.092 124 R HA -0.118 4.229 4.340 0.012 0.000 0.231 124 R C 1.892 178.223 176.300 0.052 0.000 1.119 124 R CA 0.836 56.989 56.100 0.087 0.000 0.970 124 R CB 0.063 30.401 30.300 0.064 0.000 0.864 124 R HN 0.085 nan 8.270 nan 0.000 0.440 125 R N 0.820 121.336 120.500 0.026 0.000 2.285 125 R HA -0.076 4.271 4.340 0.012 0.000 0.213 125 R C 1.589 177.889 176.300 0.001 0.000 1.068 125 R CA 0.947 57.047 56.100 0.002 0.000 1.004 125 R CB -0.249 30.036 30.300 -0.025 0.000 0.873 125 R HN 0.511 nan 8.270 nan 0.000 0.467 126 I N -4.950 115.631 120.570 0.018 0.000 3.833 126 I HA 0.472 4.649 4.170 0.012 0.000 0.328 126 I C 0.671 176.827 176.117 0.065 0.000 1.554 126 I CA 0.178 61.494 61.300 0.027 0.000 1.116 126 I CB 0.955 38.958 38.000 0.006 0.000 1.182 126 I HN 0.048 nan 8.210 nan 0.000 0.459 127 G N 0.959 109.797 108.800 0.065 0.000 2.227 127 G HA2 -0.017 3.950 3.960 0.012 0.000 0.168 127 G HA3 -0.017 3.950 3.960 0.012 0.000 0.168 127 G C 0.938 175.878 174.900 0.067 0.000 1.006 127 G CA -0.382 44.755 45.100 0.063 0.000 0.684 127 G HN 1.270 nan 8.290 nan 0.000 0.489 128 G N -1.214 107.642 108.800 0.093 0.000 2.144 128 G HA2 0.495 4.462 3.960 0.012 0.000 0.218 128 G HA3 0.495 4.462 3.960 0.012 0.000 0.218 128 G C 1.426 176.368 174.900 0.071 0.000 0.988 128 G CA 0.798 45.947 45.100 0.080 0.000 0.659 128 G HN 2.701 nan 8.290 nan 0.000 0.522 129 G N -1.640 107.241 108.800 0.136 0.000 2.343 129 G HA2 0.574 4.541 3.960 0.012 0.000 0.289 129 G HA3 0.574 4.541 3.960 0.012 0.000 0.289 129 G C -0.604 174.368 174.900 0.121 0.000 1.295 129 G CA 0.487 45.588 45.100 0.001 0.000 0.869 129 G HN 1.635 nan 8.290 nan 0.000 0.522 130 S N 0.530 116.183 115.700 -0.078 0.000 2.480 130 S HA 0.712 5.189 4.470 0.012 0.000 0.286 130 S C -1.509 173.120 174.600 0.049 0.000 1.180 130 S CA -1.006 57.237 58.200 0.073 0.000 1.075 130 S CB 1.665 64.835 63.200 -0.049 0.000 0.996 130 S HN 0.525 nan 8.310 nan 0.000 0.487 131 P HA 0.221 nan 4.420 nan 0.000 0.266 131 P C 1.299 178.712 177.300 0.190 0.000 1.381 131 P CA -0.183 62.973 63.100 0.094 0.000 0.940 131 P CB -0.012 31.751 31.700 0.105 0.000 1.435 132 I N 0.724 121.417 120.570 0.205 0.000 2.208 132 I HA -0.265 3.912 4.170 0.012 0.000 0.245 132 I C 2.345 178.642 176.117 0.300 0.000 1.097 132 I CA 1.602 63.041 61.300 0.231 0.000 1.363 132 I CB 0.024 38.051 38.000 0.045 0.000 1.051 132 I HN -0.111 nan 8.210 nan 0.000 0.413 133 K N 0.714 121.275 120.400 0.269 0.000 2.063 133 K HA -0.213 4.114 4.320 0.012 0.000 0.208 133 K C 1.999 178.719 176.600 0.199 0.000 1.048 133 K CA 1.771 58.297 56.287 0.398 0.000 0.928 133 K CB -0.001 32.704 32.500 0.342 0.000 0.713 133 K HN 0.312 nan 8.250 nan 0.000 0.442 134 I N -0.100 120.508 120.570 0.064 0.000 2.163 134 I HA -0.246 3.931 4.170 0.012 0.000 0.240 134 I C 2.169 178.274 176.117 -0.020 0.000 1.081 134 I CA 1.350 62.608 61.300 -0.070 0.000 1.353 134 I CB -1.685 36.145 38.000 -0.284 0.000 1.054 134 I HN 0.368 nan 8.210 nan 0.000 0.407 135 W N 1.593 122.922 121.300 0.048 0.000 2.335 135 W HA -0.227 4.440 4.660 0.011 0.000 0.311 135 W C 2.818 179.341 176.519 0.006 0.000 1.213 135 W CA 1.419 58.779 57.345 0.026 0.000 1.274 135 W CB -0.775 28.699 29.460 0.024 0.000 1.148 135 W HN 0.046 nan 8.180 nan 0.000 0.498 136 T N -0.446 114.277 114.554 0.282 0.000 2.759 136 T HA -0.210 4.147 4.350 0.012 0.000 0.269 136 T C 1.764 176.420 174.700 -0.073 0.000 1.042 136 T CA 1.745 63.915 62.100 0.116 0.000 1.140 136 T CB -0.502 68.473 68.868 0.179 0.000 0.864 136 T HN 0.035 nan 8.240 nan 0.000 0.455 137 S N 0.870 116.551 115.700 -0.031 0.000 2.355 137 S HA -0.075 4.402 4.470 0.012 0.000 0.222 137 S C 2.190 176.686 174.600 -0.173 0.000 1.031 137 S CA 0.796 58.916 58.200 -0.133 0.000 0.993 137 S CB -0.120 63.120 63.200 0.067 0.000 0.859 137 S HN 0.399 nan 8.310 nan 0.000 0.453 138 K N 1.324 121.717 120.400 -0.012 0.000 2.020 138 K HA -0.101 4.226 4.320 0.012 0.000 0.212 138 K C 2.190 178.781 176.600 -0.016 0.000 1.050 138 K CA 1.215 57.523 56.287 0.036 0.000 0.929 138 K CB -0.675 31.927 32.500 0.171 0.000 0.714 138 K HN 0.347 nan 8.250 nan 0.000 0.443 139 Q N -0.242 119.554 119.800 -0.006 0.000 2.084 139 Q HA -0.073 4.274 4.340 0.012 0.000 0.202 139 Q C 2.295 178.155 176.000 -0.233 0.000 0.978 139 Q CA 1.679 57.448 55.803 -0.058 0.000 0.844 139 Q CB -0.761 27.987 28.738 0.017 0.000 0.898 139 Q HN 0.516 nan 8.270 nan 0.000 0.426 140 G N 1.271 109.781 108.800 -0.482 0.000 2.446 140 G HA2 -0.273 3.694 3.960 0.012 0.000 0.217 140 G HA3 -0.273 3.694 3.960 0.012 0.000 0.217 140 G C 1.286 175.867 174.900 -0.531 0.000 1.168 140 G CA 0.853 45.416 45.100 -0.894 0.000 0.771 140 G HN 0.420 nan 8.290 nan 0.000 0.551 141 E N 0.151 120.147 120.200 -0.340 0.000 2.110 141 E HA -0.035 4.322 4.350 0.012 0.000 0.193 141 E C 2.732 179.338 176.600 0.009 0.000 0.988 141 E CA 0.645 57.075 56.400 0.050 0.000 0.804 141 E CB -0.314 29.440 29.700 0.090 0.000 0.745 141 E HN 0.404 nan 8.360 nan 0.000 0.458 142 G N 1.227 110.001 108.800 -0.042 0.000 2.448 142 G HA2 -0.217 3.750 3.960 0.012 0.000 0.218 142 G HA3 -0.217 3.750 3.960 0.012 0.000 0.218 142 G C 1.498 176.366 174.900 -0.054 0.000 1.135 142 G CA 0.459 45.541 45.100 -0.030 0.000 0.784 142 G HN 0.115 nan 8.290 nan 0.000 0.543 143 M N 0.320 119.869 119.600 -0.085 0.000 2.098 143 M HA -0.004 4.483 4.480 0.012 0.000 0.262 143 M C 2.491 178.752 176.300 -0.065 0.000 1.072 143 M CA 1.206 56.448 55.300 -0.096 0.000 1.133 143 M CB -0.132 32.402 32.600 -0.111 0.000 1.344 143 M HN 0.056 nan 8.290 nan 0.000 0.414 144 V N 1.662 121.580 119.914 0.006 0.000 2.287 144 V HA -0.318 3.809 4.120 0.012 0.000 0.248 144 V C 2.497 178.598 176.094 0.013 0.000 1.053 144 V CA 1.734 64.062 62.300 0.046 0.000 1.027 144 V CB -0.984 30.931 31.823 0.153 0.000 0.646 144 V HN 0.457 nan 8.190 nan 0.000 0.447 145 K N 0.024 120.431 120.400 0.012 0.000 2.034 145 K HA -0.184 4.143 4.320 0.012 0.000 0.214 145 K C 2.039 178.623 176.600 -0.027 0.000 1.051 145 K CA 1.718 58.006 56.287 0.002 0.000 0.931 145 K CB -0.762 31.738 32.500 0.001 0.000 0.715 145 K HN 0.430 nan 8.250 nan 0.000 0.446 146 L N 0.635 121.823 121.223 -0.058 0.000 2.217 146 L HA -0.076 4.271 4.340 0.012 0.000 0.211 146 L C 2.445 179.225 176.870 -0.151 0.000 1.107 146 L CA 0.411 55.198 54.840 -0.089 0.000 0.783 146 L CB -0.373 41.631 42.059 -0.092 0.000 0.919 146 L HN 0.076 nan 8.230 nan 0.000 0.442 147 L N -0.331 120.771 121.223 -0.202 0.000 2.093 147 L HA -0.191 4.156 4.340 0.012 0.000 0.208 147 L C 2.210 178.942 176.870 -0.230 0.000 1.085 147 L CA 0.986 55.586 54.840 -0.400 0.000 0.755 147 L CB -0.510 41.110 42.059 -0.732 0.000 0.904 147 L HN 0.285 nan 8.230 nan 0.000 0.435 148 D N -0.137 120.266 120.400 0.005 0.000 2.144 148 D HA -0.167 4.480 4.640 0.012 0.000 0.199 148 D C 2.094 178.412 176.300 0.031 0.000 0.984 148 D CA 1.089 55.167 54.000 0.129 0.000 0.834 148 D CB -0.015 40.844 40.800 0.099 0.000 0.955 148 D HN 0.317 nan 8.370 nan 0.000 0.465 149 E N 0.099 120.282 120.200 -0.028 0.000 2.230 149 E HA 0.030 4.387 4.350 0.012 0.000 0.192 149 E C 2.449 178.998 176.600 -0.085 0.000 0.987 149 E CA 0.029 56.405 56.400 -0.041 0.000 0.841 149 E CB 0.064 29.741 29.700 -0.038 0.000 0.783 149 E HN 0.352 nan 8.360 nan 0.000 0.481 150 L N -0.133 120.985 121.223 -0.176 0.000 2.127 150 L HA 0.046 4.393 4.340 0.012 0.000 0.203 150 L C 1.285 177.938 176.870 -0.361 0.000 1.080 150 L CA 0.693 55.324 54.840 -0.350 0.000 0.768 150 L CB 0.219 41.913 42.059 -0.608 0.000 0.924 150 L HN -0.116 nan 8.230 nan 0.000 0.444 151 S N -0.263 115.306 115.700 -0.219 0.000 2.279 151 S HA 0.286 4.763 4.470 0.012 0.000 0.176 151 S C -1.782 172.888 174.600 0.117 0.000 1.554 151 S CA -1.320 56.871 58.200 -0.014 0.000 1.242 151 S CB 0.735 63.963 63.200 0.046 0.000 1.163 151 S HN -0.067 nan 8.310 nan 0.000 0.449 152 P HA -0.114 nan 4.420 nan 0.000 0.218 152 P C 0.810 178.119 177.300 0.014 0.000 1.149 152 P CA 1.068 64.194 63.100 0.043 0.000 0.817 152 P CB -0.143 31.568 31.700 0.018 0.000 0.785 153 N N -0.200 118.515 118.700 0.025 0.000 2.348 153 N HA -0.091 4.656 4.740 0.012 0.000 0.185 153 N C 1.270 176.767 175.510 -0.022 0.000 1.019 153 N CA 1.586 54.638 53.050 0.004 0.000 0.880 153 N CB -0.328 38.171 38.487 0.020 0.000 0.965 153 N HN 0.338 nan 8.380 nan 0.000 0.437 154 T N -3.001 111.542 114.554 -0.017 0.000 3.085 154 T HA 0.484 4.841 4.350 0.012 0.000 0.264 154 T C 0.378 174.770 174.700 -0.514 0.000 1.019 154 T CA -0.635 61.400 62.100 -0.108 0.000 0.910 154 T CB 0.353 69.279 68.868 0.096 0.000 1.059 154 T HN 0.095 nan 8.240 nan 0.000 0.542 155 A N 3.140 125.688 122.820 -0.454 0.000 2.304 155 A HA 0.679 5.006 4.320 0.012 0.000 0.271 155 A C -2.380 175.039 177.584 -0.276 0.000 1.091 155 A CA -1.847 49.867 52.037 -0.538 0.000 0.812 155 A CB 0.190 19.097 19.000 -0.155 0.000 1.056 155 A HN 0.319 nan 8.150 nan 0.000 0.489 156 P HA 0.251 nan 4.420 nan 0.000 0.280 156 P C -1.042 176.114 177.300 -0.240 0.000 1.244 156 P CA 0.206 63.200 63.100 -0.178 0.000 0.784 156 P CB 0.476 32.127 31.700 -0.081 0.000 0.913 157 H N 1.019 120.087 119.070 -0.004 0.000 2.481 157 H HA 0.529 5.092 4.556 0.012 0.000 0.339 157 H C 0.452 175.785 175.328 0.008 0.000 1.131 157 H CA -0.202 55.855 56.048 0.015 0.000 1.301 157 H CB 1.343 31.116 29.762 0.019 0.000 1.476 157 H HN 0.327 nan 8.280 nan 0.000 0.529 158 K N 2.470 122.954 120.400 0.139 0.000 2.513 158 K HA 0.209 4.536 4.320 0.012 0.000 0.251 158 K C -1.506 175.109 176.600 0.025 0.000 0.939 158 K CA -0.946 55.324 56.287 -0.029 0.000 0.793 158 K CB 1.192 33.600 32.500 -0.153 0.000 1.241 158 K HN 0.642 nan 8.250 nan 0.000 0.431 159 Y N 1.888 122.144 120.300 -0.075 0.000 2.334 159 Y HA 0.550 5.107 4.550 0.011 0.000 0.328 159 Y C -1.588 174.237 175.900 -0.126 0.000 1.130 159 Y CA -0.718 57.391 58.100 0.014 0.000 1.163 159 Y CB 0.653 39.112 38.460 -0.001 0.000 1.207 159 Y HN 0.357 nan 8.280 nan 0.000 0.471 160 Y N 3.407 123.785 120.300 0.130 0.000 2.499 160 Y HA 0.560 5.117 4.550 0.011 0.000 0.347 160 Y C -0.534 175.420 175.900 0.090 0.000 0.987 160 Y CA -1.703 56.414 58.100 0.030 0.000 1.044 160 Y CB 1.841 40.300 38.460 -0.000 0.000 1.245 160 Y HN 0.584 nan 8.280 nan 0.000 0.461 161 I N 2.399 123.041 120.570 0.121 0.000 2.297 161 I HA 0.399 4.576 4.170 0.012 0.000 0.291 161 I C 0.427 176.417 176.117 -0.212 0.000 1.033 161 I CA -0.324 60.881 61.300 -0.158 0.000 1.253 161 I CB 0.954 38.712 38.000 -0.403 0.000 1.396 161 I HN 0.870 nan 8.210 nan 0.000 0.476 162 G N 7.257 115.973 108.800 -0.140 0.000 3.102 162 G HA2 0.462 4.429 3.960 0.012 0.000 0.345 162 G HA3 0.462 4.429 3.960 0.012 0.000 0.345 162 G C -0.546 174.395 174.900 0.067 0.000 1.200 162 G CA -0.298 44.790 45.100 -0.020 0.000 1.163 162 G HN 0.426 nan 8.290 nan 0.000 0.465 163 F N 0.850 120.823 119.950 0.039 0.000 2.384 163 F HA 0.328 4.863 4.527 0.013 0.000 0.338 163 F C 1.624 177.379 175.800 -0.075 0.000 1.103 163 F CA -1.246 56.752 58.000 -0.003 0.000 1.157 163 F CB 2.168 41.186 39.000 0.031 0.000 1.167 163 F HN 0.365 nan 8.300 nan 0.000 0.529 164 R N 1.605 122.089 120.500 -0.027 0.000 2.093 164 R HA -0.035 4.312 4.340 0.012 0.000 0.224 164 R C 0.630 176.701 176.300 -0.382 0.000 1.101 164 R CA 1.642 57.517 56.100 -0.375 0.000 0.979 164 R CB -0.223 29.559 30.300 -0.863 0.000 0.877 164 R HN 0.719 nan 8.270 nan 0.000 0.441 165 Y N -1.125 119.256 120.300 0.136 0.000 2.500 165 Y HA 0.311 4.869 4.550 0.014 0.000 0.246 165 Y C -0.144 175.826 175.900 0.116 0.000 1.146 165 Y CA -0.659 57.496 58.100 0.091 0.000 1.230 165 Y CB 1.103 39.582 38.460 0.031 0.000 1.214 165 Y HN -0.150 nan 8.280 nan 0.000 0.526 166 V N -4.263 115.760 119.914 0.181 0.000 3.178 166 V HA 0.442 4.569 4.120 0.012 0.000 0.302 166 V C -0.714 175.428 176.094 0.081 0.000 1.262 166 V CA -1.353 60.983 62.300 0.061 0.000 1.030 166 V CB 1.483 33.366 31.823 0.099 0.000 1.074 166 V HN -0.001 nan 8.190 nan 0.000 0.438 167 H N 2.696 121.900 119.070 0.223 0.000 2.848 167 H HA 0.336 4.898 4.556 0.011 0.000 0.341 167 H C -2.341 173.137 175.328 0.249 0.000 1.060 167 H CA -1.002 55.160 56.048 0.190 0.000 1.444 167 H CB 1.003 30.842 29.762 0.129 0.000 1.446 167 H HN 0.593 nan 8.280 nan 0.000 0.583 168 P HA 0.134 nan 4.420 nan 0.000 0.287 168 P C 0.190 177.581 177.300 0.152 0.000 1.294 168 P CA -0.323 62.890 63.100 0.189 0.000 0.776 168 P CB 0.782 32.524 31.700 0.071 0.000 0.889 169 L N 2.647 123.968 121.223 0.164 0.000 2.482 169 L HA -0.001 4.346 4.340 0.012 0.000 0.273 169 L C 2.147 179.056 176.870 0.066 0.000 1.228 169 L CA 0.088 54.993 54.840 0.108 0.000 0.827 169 L CB -0.335 41.782 42.059 0.096 0.000 1.099 169 L HN 0.389 nan 8.230 nan 0.000 0.494 170 T N 0.187 114.770 114.554 0.049 0.000 2.635 170 T HA -0.210 4.147 4.350 0.012 0.000 0.267 170 T C 1.552 176.214 174.700 -0.064 0.000 1.040 170 T CA 1.903 64.013 62.100 0.016 0.000 1.156 170 T CB -0.187 68.694 68.868 0.021 0.000 0.863 170 T HN 0.590 nan 8.240 nan 0.000 0.430 171 E N 1.193 121.350 120.200 -0.072 0.000 2.160 171 E HA -0.117 4.240 4.350 0.012 0.000 0.195 171 E C 2.223 178.709 176.600 -0.190 0.000 0.991 171 E CA 1.044 57.322 56.400 -0.202 0.000 0.810 171 E CB -0.265 29.478 29.700 0.072 0.000 0.742 171 E HN 0.604 nan 8.360 nan 0.000 0.466 172 E N 0.160 120.341 120.200 -0.032 0.000 2.072 172 E HA -0.133 4.225 4.350 0.012 0.000 0.191 172 E C 2.029 178.621 176.600 -0.013 0.000 0.985 172 E CA 0.979 57.387 56.400 0.012 0.000 0.801 172 E CB -0.133 29.619 29.700 0.086 0.000 0.750 172 E HN 0.309 nan 8.360 nan 0.000 0.452 173 A N 0.859 123.671 122.820 -0.013 0.000 1.968 173 A HA -0.101 4.226 4.320 0.012 0.000 0.217 173 A C 2.090 179.620 177.584 -0.089 0.000 1.169 173 A CA 0.725 52.774 52.037 0.020 0.000 0.638 173 A CB -0.401 18.639 19.000 0.066 0.000 0.812 173 A HN 0.117 nan 8.150 nan 0.000 0.446 174 I N -0.223 120.243 120.570 -0.174 0.000 2.163 174 I HA -0.246 3.931 4.170 0.012 0.000 0.240 174 I C 2.360 178.348 176.117 -0.216 0.000 1.081 174 I CA 1.524 62.695 61.300 -0.216 0.000 1.353 174 I CB -0.632 37.013 38.000 -0.591 0.000 1.054 174 I HN 0.396 nan 8.210 nan 0.000 0.407 175 E N 0.639 120.683 120.200 -0.260 0.000 2.171 175 E HA -0.305 4.052 4.350 0.012 0.000 0.197 175 E C 2.018 178.612 176.600 -0.009 0.000 0.997 175 E CA 1.465 57.825 56.400 -0.067 0.000 0.810 175 E CB -0.204 29.498 29.700 0.004 0.000 0.738 175 E HN 0.545 nan 8.360 nan 0.000 0.467 176 E N 0.551 120.747 120.200 -0.007 0.000 2.112 176 E HA -0.107 4.250 4.350 0.012 0.000 0.190 176 E C 2.094 178.713 176.600 0.033 0.000 0.979 176 E CA 0.376 56.812 56.400 0.059 0.000 0.814 176 E CB 0.079 29.869 29.700 0.150 0.000 0.762 176 E HN 0.216 nan 8.360 nan 0.000 0.460 177 M N 0.660 120.163 119.600 -0.161 0.000 2.159 177 M HA -0.160 4.327 4.480 0.012 0.000 0.263 177 M C 2.058 178.293 176.300 -0.109 0.000 1.063 177 M CA 1.238 56.331 55.300 -0.344 0.000 1.110 177 M CB -0.093 32.166 32.600 -0.568 0.000 1.374 177 M HN 0.053 nan 8.290 nan 0.000 0.411 178 E N 0.499 120.684 120.200 -0.024 0.000 2.006 178 E HA -0.152 4.205 4.350 0.012 0.000 0.192 178 E C 2.001 178.623 176.600 0.038 0.000 0.993 178 E CA 1.296 57.723 56.400 0.046 0.000 0.808 178 E CB -0.399 29.362 29.700 0.101 0.000 0.764 178 E HN 0.493 nan 8.360 nan 0.000 0.449 179 R N 0.859 121.384 120.500 0.042 0.000 2.174 179 R HA -0.163 4.184 4.340 0.012 0.000 0.253 179 R C 1.643 177.966 176.300 0.038 0.000 1.165 179 R CA 1.496 57.620 56.100 0.041 0.000 0.984 179 R CB -0.145 30.180 30.300 0.043 0.000 0.873 179 R HN 0.191 nan 8.270 nan 0.000 0.456 180 D N -0.616 119.812 120.400 0.045 0.000 2.355 180 D HA 0.030 4.677 4.640 0.012 0.000 0.218 180 D C 0.642 176.958 176.300 0.026 0.000 1.004 180 D CA 0.898 54.928 54.000 0.050 0.000 0.880 180 D CB 0.135 41.002 40.800 0.111 0.000 0.911 180 D HN 0.374 nan 8.370 nan 0.000 0.528 181 G N 1.706 110.515 108.800 0.015 0.000 2.374 181 G HA2 -0.281 3.686 3.960 0.012 0.000 0.289 181 G HA3 -0.281 3.686 3.960 0.012 0.000 0.289 181 G C 0.079 174.970 174.900 -0.015 0.000 1.004 181 G CA -0.008 45.094 45.100 0.003 0.000 1.292 181 G HN 0.273 nan 8.290 nan 0.000 0.502 182 L N -0.536 120.664 121.223 -0.039 0.000 2.421 182 L HA 0.432 4.779 4.340 0.012 0.000 0.263 182 L C 1.586 178.409 176.870 -0.078 0.000 1.122 182 L CA -0.634 54.168 54.840 -0.063 0.000 0.804 182 L CB 0.888 42.880 42.059 -0.112 0.000 1.150 182 L HN 0.401 nan 8.230 nan 0.000 0.457 183 E N 0.316 120.469 120.200 -0.079 0.000 2.251 183 E HA 0.079 4.436 4.350 0.012 0.000 0.194 183 E C 0.327 176.868 176.600 -0.099 0.000 0.964 183 E CA 0.256 56.612 56.400 -0.074 0.000 0.868 183 E CB 0.628 30.292 29.700 -0.059 0.000 0.828 183 E HN 0.305 nan 8.360 nan 0.000 0.481 184 R N 0.704 121.134 120.500 -0.117 0.000 2.514 184 R HA 0.523 4.870 4.340 0.012 0.000 0.296 184 R C -1.874 174.308 176.300 -0.196 0.000 1.012 184 R CA -0.307 55.714 56.100 -0.131 0.000 0.897 184 R CB 1.638 31.901 30.300 -0.063 0.000 1.184 184 R HN -0.007 nan 8.270 nan 0.000 0.440 185 A N 6.344 128.942 122.820 -0.370 0.000 2.288 185 A HA 0.573 4.900 4.320 0.012 0.000 0.320 185 A C -0.425 177.001 177.584 -0.263 0.000 1.217 185 A CA -0.754 50.935 52.037 -0.579 0.000 0.840 185 A CB 0.651 18.754 19.000 -1.496 0.000 1.179 185 A HN 0.722 nan 8.150 nan 0.000 0.504 186 I N 2.701 123.251 120.570 -0.033 0.000 2.390 186 I HA 0.373 4.550 4.170 0.012 0.000 0.283 186 I C 0.665 176.977 176.117 0.325 0.000 1.016 186 I CA -0.408 61.010 61.300 0.196 0.000 1.151 186 I CB 1.727 39.813 38.000 0.144 0.000 1.293 186 I HN 0.701 nan 8.210 nan 0.000 0.458 187 A N 7.659 130.793 122.820 0.523 0.000 2.457 187 A HA 0.243 4.570 4.320 0.012 0.000 0.298 187 A C -0.527 177.256 177.584 0.332 0.000 1.288 187 A CA 0.071 52.411 52.037 0.506 0.000 0.956 187 A CB -0.310 19.008 19.000 0.530 0.000 1.135 187 A HN 0.746 nan 8.150 nan 0.000 0.535 188 F N 3.952 123.978 119.950 0.128 0.000 2.308 188 F HA 0.282 4.817 4.527 0.013 0.000 0.370 188 F C 0.760 176.634 175.800 0.122 0.000 1.100 188 F CA -0.728 57.299 58.000 0.045 0.000 1.108 188 F CB 0.806 39.791 39.000 -0.025 0.000 1.293 188 F HN 0.510 nan 8.300 nan 0.000 0.478 189 T N 4.231 119.075 114.554 0.485 0.000 2.930 189 T HA 0.016 4.373 4.350 0.012 0.000 0.306 189 T C 0.829 175.663 174.700 0.225 0.000 1.045 189 T CA -0.300 62.007 62.100 0.344 0.000 1.134 189 T CB 1.001 70.130 68.868 0.435 0.000 0.961 189 T HN 0.677 nan 8.240 nan 0.000 0.545 190 Q N 3.127 122.938 119.800 0.019 0.000 2.280 190 Q HA 0.113 4.460 4.340 0.012 0.000 0.201 190 Q C -0.858 175.066 176.000 -0.128 0.000 0.890 190 Q CA 0.332 56.085 55.803 -0.084 0.000 0.947 190 Q CB 0.165 28.757 28.738 -0.244 0.000 1.081 190 Q HN 0.733 nan 8.270 nan 0.000 0.502 191 Y N 0.200 120.531 120.300 0.050 0.000 2.353 191 Y HA 0.236 4.793 4.550 0.011 0.000 0.340 191 Y C -1.463 174.279 175.900 -0.263 0.000 0.972 191 Y CA -2.435 55.633 58.100 -0.054 0.000 1.157 191 Y CB 1.149 39.629 38.460 0.034 0.000 1.157 191 Y HN -0.023 nan 8.280 nan 0.000 0.495 192 P HA -0.129 nan 4.420 nan 0.000 0.217 192 P C -0.469 176.631 177.300 -0.333 0.000 1.150 192 P CA 1.342 63.807 63.100 -1.059 0.000 0.832 192 P CB 0.335 31.480 31.700 -0.926 0.000 0.787 193 Q N -1.359 118.413 119.800 -0.048 0.000 2.271 193 Q HA 0.309 4.656 4.340 0.012 0.000 0.258 193 Q C -0.826 175.316 176.000 0.237 0.000 0.936 193 Q CA -0.591 55.272 55.803 0.099 0.000 0.909 193 Q CB 0.472 29.238 28.738 0.047 0.000 1.253 193 Q HN 0.121 nan 8.270 nan 0.000 0.440 194 Y N 1.322 121.701 120.300 0.131 0.000 2.402 194 Y HA 0.349 4.907 4.550 0.013 0.000 0.333 194 Y C -0.215 175.768 175.900 0.138 0.000 1.076 194 Y CA 0.386 58.553 58.100 0.112 0.000 1.299 194 Y CB 0.756 39.265 38.460 0.082 0.000 1.197 194 Y HN 0.607 nan 8.280 nan 0.000 0.517 195 S N 3.959 119.428 115.700 -0.385 0.000 2.548 195 S HA 0.295 4.772 4.470 0.012 0.000 0.286 195 S C 0.134 174.393 174.600 -0.568 0.000 1.098 195 S CA -0.886 57.134 58.200 -0.301 0.000 0.930 195 S CB 0.950 63.876 63.200 -0.456 0.000 1.070 195 S HN 0.937 nan 8.310 nan 0.000 0.480 196 C N 2.271 121.422 119.300 -0.248 0.000 2.472 196 C HA 0.066 4.533 4.460 0.012 0.000 0.278 196 C C 2.562 177.417 174.990 -0.226 0.000 1.447 196 C CA 0.968 59.878 59.018 -0.179 0.000 1.773 196 C CB -1.591 26.142 27.740 -0.011 0.000 1.793 196 C HN 0.914 nan 8.230 nan 0.000 0.544 197 S N 0.044 115.576 115.700 -0.280 0.000 2.524 197 S HA -0.038 4.440 4.470 0.012 0.000 0.216 197 S C 1.294 175.717 174.600 -0.295 0.000 0.987 197 S CA 1.159 59.213 58.200 -0.243 0.000 0.909 197 S CB -0.412 62.646 63.200 -0.237 0.000 0.781 197 S HN 0.738 nan 8.310 nan 0.000 0.521 198 T N -0.975 113.282 114.554 -0.495 0.000 3.571 198 T HA 0.139 4.496 4.350 0.012 0.000 0.217 198 T C 1.790 176.161 174.700 -0.549 0.000 0.925 198 T CA 0.890 62.554 62.100 -0.727 0.000 1.376 198 T CB -1.200 66.710 68.868 -1.596 0.000 1.375 198 T HN 0.118 nan 8.240 nan 0.000 0.404 199 T N 1.705 115.868 114.554 -0.653 0.000 2.759 199 T HA 0.055 4.412 4.350 0.012 0.000 0.269 199 T C 2.174 176.734 174.700 -0.233 0.000 1.042 199 T CA 1.546 63.471 62.100 -0.292 0.000 1.140 199 T CB -1.128 67.552 68.868 -0.312 0.000 0.864 199 T HN 0.620 nan 8.240 nan 0.000 0.455 200 G N 0.459 109.012 108.800 -0.411 0.000 2.440 200 G HA2 -0.221 3.746 3.960 0.012 0.000 0.218 200 G HA3 -0.221 3.746 3.960 0.012 0.000 0.218 200 G C 1.863 176.746 174.900 -0.028 0.000 1.154 200 G CA 1.226 46.253 45.100 -0.122 0.000 0.767 200 G HN 0.524 nan 8.290 nan 0.000 0.552 201 S N 0.132 115.790 115.700 -0.070 0.000 2.368 201 S HA -0.072 4.405 4.470 0.012 0.000 0.224 201 S C 2.677 177.291 174.600 0.023 0.000 1.029 201 S CA 1.732 59.926 58.200 -0.010 0.000 0.988 201 S CB -0.347 62.845 63.200 -0.014 0.000 0.838 201 S HN 0.301 nan 8.310 nan 0.000 0.462 202 S N 1.441 117.157 115.700 0.026 0.000 2.382 202 S HA 0.075 4.552 4.470 0.012 0.000 0.228 202 S C 1.746 176.409 174.600 0.106 0.000 1.027 202 S CA 1.088 59.332 58.200 0.074 0.000 0.991 202 S CB -0.373 62.910 63.200 0.138 0.000 0.823 202 S HN 0.453 nan 8.310 nan 0.000 0.469 203 L N 1.399 122.694 121.223 0.120 0.000 2.109 203 L HA -0.036 4.311 4.340 0.012 0.000 0.207 203 L C 1.946 178.932 176.870 0.194 0.000 1.086 203 L CA 0.761 55.719 54.840 0.196 0.000 0.760 203 L CB -0.563 41.612 42.059 0.194 0.000 0.910 203 L HN 0.244 nan 8.230 nan 0.000 0.437 204 N N 0.409 119.190 118.700 0.135 0.000 2.309 204 N HA -0.097 4.650 4.740 0.012 0.000 0.182 204 N C 1.833 177.420 175.510 0.128 0.000 1.018 204 N CA 1.223 54.355 53.050 0.138 0.000 0.876 204 N CB -0.132 38.414 38.487 0.099 0.000 0.972 204 N HN 0.272 nan 8.380 nan 0.000 0.434 205 A N 1.299 124.170 122.820 0.086 0.000 1.877 205 A HA -0.067 4.260 4.320 0.012 0.000 0.216 205 A C 2.278 179.882 177.584 0.032 0.000 1.186 205 A CA 0.882 52.955 52.037 0.060 0.000 0.620 205 A CB -0.662 18.366 19.000 0.047 0.000 0.822 205 A HN 0.195 nan 8.150 nan 0.000 0.443 206 I N -1.833 118.736 120.570 -0.002 0.000 2.163 206 I HA -0.294 3.883 4.170 0.012 0.000 0.243 206 I C 2.504 178.498 176.117 -0.204 0.000 1.085 206 I CA 2.012 63.240 61.300 -0.119 0.000 1.347 206 I CB -0.503 37.355 38.000 -0.238 0.000 1.044 206 I HN 0.571 nan 8.210 nan 0.000 0.408 207 Y N 2.019 122.083 120.300 -0.393 0.000 2.070 207 Y HA -0.260 4.296 4.550 0.011 0.000 0.280 207 Y C 2.773 178.548 175.900 -0.208 0.000 1.148 207 Y CA 1.564 59.344 58.100 -0.533 0.000 1.125 207 Y CB -0.470 37.761 38.460 -0.382 0.000 0.975 207 Y HN -0.077 nan 8.280 nan 0.000 0.492 208 R N -1.068 119.298 120.500 -0.223 0.000 2.133 208 R HA -0.280 4.067 4.340 0.012 0.000 0.247 208 R C 2.160 178.326 176.300 -0.224 0.000 1.151 208 R CA 1.896 57.862 56.100 -0.224 0.000 0.971 208 R CB -0.987 29.308 30.300 -0.008 0.000 0.866 208 R HN 0.552 nan 8.270 nan 0.000 0.447 209 Y N 0.458 120.614 120.300 -0.241 0.000 2.030 209 Y HA -0.339 4.217 4.550 0.011 0.000 0.274 209 Y C 1.886 177.610 175.900 -0.294 0.000 1.153 209 Y CA 1.756 59.705 58.100 -0.251 0.000 1.115 209 Y CB -0.778 37.506 38.460 -0.294 0.000 0.969 209 Y HN 0.002 nan 8.280 nan 0.000 0.488 210 Y N 0.358 120.440 120.300 -0.362 0.000 2.274 210 Y HA -0.225 4.332 4.550 0.012 0.000 0.290 210 Y C 2.657 178.317 175.900 -0.401 0.000 1.145 210 Y CA 1.802 59.677 58.100 -0.375 0.000 1.203 210 Y CB -0.802 37.552 38.460 -0.177 0.000 0.984 210 Y HN 0.340 nan 8.280 nan 0.000 0.533 211 N N -0.361 118.122 118.700 -0.362 0.000 2.381 211 N HA -0.167 4.580 4.740 0.012 0.000 0.182 211 N C 1.623 176.985 175.510 -0.246 0.000 1.025 211 N CA 0.503 53.347 53.050 -0.344 0.000 0.888 211 N CB 0.171 38.342 38.487 -0.526 0.000 0.965 211 N HN 0.400 nan 8.380 nan 0.000 0.438 212 Q N 0.529 120.152 119.800 -0.296 0.000 1.990 212 Q HA -0.008 4.340 4.340 0.012 0.000 0.195 212 Q C 2.255 178.097 176.000 -0.264 0.000 0.977 212 Q CA 0.709 56.363 55.803 -0.249 0.000 0.828 212 Q CB -0.793 27.792 28.738 -0.256 0.000 0.896 212 Q HN 0.145 nan 8.270 nan 0.000 0.447 213 V N 0.545 120.206 119.914 -0.422 0.000 2.636 213 V HA -0.256 3.871 4.120 0.012 0.000 0.258 213 V C 1.737 177.713 176.094 -0.196 0.000 1.092 213 V CA 1.913 64.004 62.300 -0.349 0.000 1.110 213 V CB -1.076 30.424 31.823 -0.538 0.000 0.685 213 V HN 0.737 nan 8.190 nan 0.000 0.481 214 G N -1.124 107.571 108.800 -0.176 0.000 2.284 214 G HA2 -0.278 3.689 3.960 0.012 0.000 0.247 214 G HA3 -0.278 3.689 3.960 0.012 0.000 0.247 214 G C 0.478 175.355 174.900 -0.038 0.000 1.012 214 G CA 0.294 45.340 45.100 -0.091 0.000 0.618 214 G HN 0.416 nan 8.290 nan 0.000 0.521 215 R N 0.791 121.274 120.500 -0.027 0.000 2.583 215 R HA 0.695 5.042 4.340 0.012 0.000 0.268 215 R C 0.528 176.947 176.300 0.199 0.000 1.101 215 R CA -0.224 55.914 56.100 0.064 0.000 1.180 215 R CB 0.293 30.630 30.300 0.063 0.000 1.128 215 R HN 0.443 nan 8.270 nan 0.000 0.568 216 K N 1.028 121.553 120.400 0.209 0.000 2.166 216 K HA 0.421 4.748 4.320 0.012 0.000 0.245 216 K C -2.240 174.538 176.600 0.297 0.000 0.967 216 K CA -1.710 54.706 56.287 0.214 0.000 0.863 216 K CB 0.646 33.200 32.500 0.090 0.000 1.107 216 K HN 0.249 nan 8.250 nan 0.000 0.436 217 P HA -0.099 nan 4.420 nan 0.000 0.267 217 P C 0.144 177.584 177.300 0.235 0.000 1.195 217 P CA 0.310 63.572 63.100 0.269 0.000 0.773 217 P CB 0.419 32.157 31.700 0.063 0.000 0.837 218 T N -2.203 112.505 114.554 0.257 0.000 3.084 218 T HA 0.433 4.790 4.350 0.012 0.000 0.270 218 T C 0.334 175.074 174.700 0.067 0.000 1.008 218 T CA -0.240 61.943 62.100 0.137 0.000 0.900 218 T CB -0.527 68.421 68.868 0.133 0.000 1.084 218 T HN 0.439 nan 8.240 nan 0.000 0.538 219 M N -0.552 119.079 119.600 0.051 0.000 2.569 219 M HA 0.618 5.105 4.480 0.012 0.000 0.279 219 M C -2.011 174.227 176.300 -0.103 0.000 1.253 219 M CA -1.069 54.190 55.300 -0.069 0.000 0.867 219 M CB 1.956 34.453 32.600 -0.171 0.000 1.727 219 M HN -0.301 nan 8.290 nan 0.000 0.467 220 K N 1.401 121.725 120.400 -0.128 0.000 2.349 220 K HA 0.328 4.655 4.320 0.012 0.000 0.289 220 K C -1.664 174.871 176.600 -0.108 0.000 1.064 220 K CA 0.129 56.367 56.287 -0.082 0.000 0.947 220 K CB 0.428 32.895 32.500 -0.055 0.000 1.007 220 K HN 0.463 nan 8.250 nan 0.000 0.478 221 W N 1.666 122.935 121.300 -0.052 0.000 2.381 221 W HA 0.262 4.929 4.660 0.012 0.000 0.329 221 W C 0.589 177.211 176.519 0.173 0.000 1.157 221 W CA 0.080 57.467 57.345 0.069 0.000 1.240 221 W CB 1.514 30.967 29.460 -0.011 0.000 1.199 221 W HN 0.666 nan 8.180 nan 0.000 0.579 222 S N 0.846 116.924 115.700 0.630 0.000 2.656 222 S HA 0.826 5.303 4.470 0.012 0.000 0.273 222 S C -1.034 173.887 174.600 0.536 0.000 1.168 222 S CA -0.847 57.684 58.200 0.551 0.000 0.817 222 S CB 2.058 65.497 63.200 0.398 0.000 1.146 222 S HN 0.444 nan 8.310 nan 0.000 0.475 223 T N 0.260 114.989 114.554 0.290 0.000 2.942 223 T HA 0.566 4.923 4.350 0.012 0.000 0.327 223 T C -1.852 172.708 174.700 -0.233 0.000 1.360 223 T CA -0.635 61.443 62.100 -0.037 0.000 1.055 223 T CB 0.953 69.571 68.868 -0.417 0.000 1.261 223 T HN 0.671 nan 8.240 nan 0.000 0.485 224 I N 4.924 125.317 120.570 -0.296 0.000 2.412 224 I HA 0.281 4.458 4.170 0.012 0.000 0.279 224 I C 0.901 177.077 176.117 0.098 0.000 1.063 224 I CA -0.544 60.597 61.300 -0.264 0.000 1.193 224 I CB 1.121 38.781 38.000 -0.567 0.000 1.370 224 I HN 0.719 nan 8.210 nan 0.000 0.479 225 D N 6.566 127.038 120.400 0.119 0.000 2.349 225 D HA -0.003 4.644 4.640 0.012 0.000 0.215 225 D C 0.547 177.087 176.300 0.399 0.000 1.016 225 D CA 0.081 54.226 54.000 0.243 0.000 0.870 225 D CB 0.628 41.516 40.800 0.147 0.000 0.917 225 D HN 0.556 nan 8.370 nan 0.000 0.524 226 R N -0.828 119.923 120.500 0.419 0.000 2.753 226 R HA 0.312 4.659 4.340 0.012 0.000 0.272 226 R C -1.811 174.826 176.300 0.561 0.000 1.034 226 R CA -1.027 55.335 56.100 0.437 0.000 0.869 226 R CB 0.192 30.670 30.300 0.296 0.000 1.264 226 R HN 0.138 nan 8.270 nan 0.000 0.481 227 W N 0.743 122.153 121.300 0.183 0.000 0.818 227 W HA 0.240 4.907 4.660 0.012 0.000 0.322 227 W C -2.685 173.950 176.519 0.194 0.000 0.895 227 W CA -1.508 55.941 57.345 0.173 0.000 1.174 227 W CB -0.234 29.315 29.460 0.149 0.000 1.212 227 W HN 0.516 nan 8.180 nan 0.000 0.497 228 P HA -0.112 nan 4.420 nan 0.000 0.223 228 P C 1.159 178.530 177.300 0.119 0.000 1.151 228 P CA 2.133 65.261 63.100 0.045 0.000 0.787 228 P CB 0.058 31.776 31.700 0.029 0.000 0.788 229 T N -5.151 109.517 114.554 0.191 0.000 3.296 229 T HA 0.070 4.427 4.350 0.012 0.000 0.285 229 T C 0.506 175.364 174.700 0.263 0.000 1.014 229 T CA -0.554 61.654 62.100 0.181 0.000 0.920 229 T CB -1.191 67.744 68.868 0.112 0.000 1.143 229 T HN 0.127 nan 8.240 nan 0.000 0.522 230 H N 3.155 122.395 119.070 0.285 0.000 3.107 230 H HA -0.032 4.531 4.556 0.012 0.000 0.301 230 H C 1.809 177.270 175.328 0.221 0.000 0.981 230 H CA 0.606 56.831 56.048 0.294 0.000 1.443 230 H CB 0.663 30.643 29.762 0.363 0.000 1.479 230 H HN 0.546 nan 8.280 nan 0.000 0.564 231 H N 5.132 124.053 119.070 -0.249 0.000 2.431 231 H HA -0.176 4.387 4.556 0.012 0.000 0.297 231 H C 1.444 176.743 175.328 -0.048 0.000 1.115 231 H CA 1.596 57.559 56.048 -0.143 0.000 1.277 231 H CB -0.180 29.476 29.762 -0.177 0.000 1.372 231 H HN 0.606 nan 8.280 nan 0.000 0.516 232 L N -0.143 120.712 121.223 -0.614 0.000 2.270 232 L HA -0.040 4.307 4.340 0.012 0.000 0.210 232 L C 2.794 179.701 176.870 0.062 0.000 1.104 232 L CA 0.465 55.161 54.840 -0.240 0.000 0.804 232 L CB -0.257 41.682 42.059 -0.201 0.000 0.937 232 L HN 0.181 nan 8.230 nan 0.000 0.450 233 L N 0.231 121.614 121.223 0.267 0.000 2.056 233 L HA -0.179 4.168 4.340 0.012 0.000 0.207 233 L C 2.387 179.342 176.870 0.142 0.000 1.078 233 L CA 1.770 56.776 54.840 0.278 0.000 0.749 233 L CB -0.359 42.001 42.059 0.503 0.000 0.901 233 L HN 0.040 nan 8.230 nan 0.000 0.433 234 I N -0.263 120.430 120.570 0.206 0.000 2.226 234 I HA -0.293 3.884 4.170 0.012 0.000 0.245 234 I C 2.569 178.761 176.117 0.124 0.000 1.100 234 I CA 1.465 62.890 61.300 0.208 0.000 1.374 234 I CB -1.407 36.678 38.000 0.141 0.000 1.057 234 I HN 0.558 nan 8.210 nan 0.000 0.413 235 Q N -0.088 119.744 119.800 0.053 0.000 2.167 235 Q HA -0.192 4.155 4.340 0.012 0.000 0.202 235 Q C 2.576 178.569 176.000 -0.012 0.000 0.970 235 Q CA 1.725 57.543 55.803 0.025 0.000 0.855 235 Q CB 0.081 28.823 28.738 0.006 0.000 0.911 235 Q HN 0.499 nan 8.270 nan 0.000 0.438 236 C N -0.325 118.922 119.300 -0.089 0.000 2.446 236 C HA -0.094 4.373 4.460 0.012 0.000 0.277 236 C C 2.238 177.029 174.990 -0.332 0.000 1.275 236 C CA 0.502 59.359 59.018 -0.269 0.000 1.727 236 C CB -1.115 26.376 27.740 -0.415 0.000 2.010 236 C HN 0.566 nan 8.230 nan 0.000 0.486 237 F N 1.274 121.144 119.950 -0.133 0.000 2.146 237 F HA -0.125 4.409 4.527 0.011 0.000 0.298 237 F C 2.572 178.357 175.800 -0.025 0.000 1.096 237 F CA 1.164 59.110 58.000 -0.090 0.000 1.275 237 F CB -0.447 38.545 39.000 -0.012 0.000 1.008 237 F HN 0.166 nan 8.300 nan 0.000 0.480 238 A N 0.015 122.940 122.820 0.175 0.000 1.902 238 A HA -0.209 4.118 4.320 0.012 0.000 0.217 238 A C 1.842 179.477 177.584 0.085 0.000 1.181 238 A CA 2.117 54.215 52.037 0.102 0.000 0.623 238 A CB -0.775 18.261 19.000 0.061 0.000 0.818 238 A HN 0.255 nan 8.150 nan 0.000 0.443 239 D N -0.837 119.610 120.400 0.078 0.000 2.084 239 D HA -0.129 4.518 4.640 0.012 0.000 0.194 239 D C 1.756 178.159 176.300 0.171 0.000 0.990 239 D CA 1.442 55.505 54.000 0.105 0.000 0.826 239 D CB -0.640 40.223 40.800 0.104 0.000 0.971 239 D HN 0.716 nan 8.370 nan 0.000 0.453 240 H N -0.144 118.921 119.070 -0.008 0.000 2.421 240 H HA -0.008 4.555 4.556 0.011 0.000 0.298 240 H C 2.278 177.593 175.328 -0.022 0.000 1.087 240 H CA 0.310 56.342 56.048 -0.028 0.000 1.330 240 H CB 0.281 30.022 29.762 -0.035 0.000 1.388 240 H HN 0.139 nan 8.280 nan 0.000 0.526 241 I N 0.730 121.378 120.570 0.130 0.000 2.202 241 I HA -0.272 3.905 4.170 0.012 0.000 0.242 241 I C 2.251 178.382 176.117 0.023 0.000 1.091 241 I CA 0.910 62.233 61.300 0.037 0.000 1.368 241 I CB -0.152 37.851 38.000 0.005 0.000 1.058 241 I HN 0.204 nan 8.210 nan 0.000 0.410 242 L N 0.730 121.975 121.223 0.038 0.000 2.079 242 L HA -0.270 4.077 4.340 0.012 0.000 0.210 242 L C 2.640 179.534 176.870 0.041 0.000 1.081 242 L CA 1.521 56.383 54.840 0.036 0.000 0.752 242 L CB -0.656 41.427 42.059 0.040 0.000 0.896 242 L HN 0.273 nan 8.230 nan 0.000 0.433 243 K N -0.042 120.369 120.400 0.019 0.000 2.057 243 K HA -0.206 4.121 4.320 0.012 0.000 0.207 243 K C 2.032 178.581 176.600 -0.085 0.000 1.049 243 K CA 1.363 57.636 56.287 -0.023 0.000 0.931 243 K CB 0.098 32.539 32.500 -0.097 0.000 0.714 243 K HN 0.204 nan 8.250 nan 0.000 0.440 244 E N 0.994 121.133 120.200 -0.101 0.000 2.072 244 E HA -0.130 4.227 4.350 0.012 0.000 0.190 244 E C 2.173 178.889 176.600 0.193 0.000 0.982 244 E CA 0.708 57.048 56.400 -0.100 0.000 0.803 244 E CB -0.245 29.440 29.700 -0.025 0.000 0.755 244 E HN 0.352 nan 8.360 nan 0.000 0.453 245 L N 1.360 122.690 121.223 0.178 0.000 2.051 245 L HA -0.257 4.090 4.340 0.012 0.000 0.214 245 L C 1.828 178.876 176.870 0.297 0.000 1.076 245 L CA 1.398 56.364 54.840 0.210 0.000 0.758 245 L CB -0.388 41.697 42.059 0.043 0.000 0.890 245 L HN 0.035 nan 8.230 nan 0.000 0.433 246 D N -1.505 119.037 120.400 0.237 0.000 2.350 246 D HA -0.145 4.502 4.640 0.012 0.000 0.216 246 D C 1.628 178.098 176.300 0.284 0.000 0.968 246 D CA 0.940 55.080 54.000 0.233 0.000 0.894 246 D CB -0.095 40.824 40.800 0.198 0.000 0.909 246 D HN 0.379 nan 8.370 nan 0.000 0.520 247 H N -1.573 117.552 119.070 0.092 0.000 2.539 247 H HA 0.224 4.787 4.556 0.012 0.000 0.267 247 H C -0.200 175.062 175.328 -0.109 0.000 0.982 247 H CA -0.140 55.892 56.048 -0.026 0.000 1.146 247 H CB -0.239 29.468 29.762 -0.092 0.000 1.382 247 H HN 0.020 nan 8.280 nan 0.000 0.577 248 F N 0.602 120.603 119.950 0.086 0.000 2.425 248 F HA 0.353 4.887 4.527 0.012 0.000 0.331 248 F C -1.774 174.036 175.800 0.017 0.000 1.085 248 F CA -2.996 55.027 58.000 0.038 0.000 1.028 248 F CB 0.901 39.916 39.000 0.024 0.000 1.177 248 F HN -0.136 nan 8.300 nan 0.000 0.487 249 P HA -0.027 nan 4.420 nan 0.000 0.262 249 P C 0.519 177.880 177.300 0.102 0.000 1.182 249 P CA 0.182 63.341 63.100 0.098 0.000 0.761 249 P CB 0.401 32.149 31.700 0.080 0.000 0.795 250 L N 3.087 124.349 121.223 0.064 0.000 2.103 250 L HA -0.250 4.097 4.340 0.012 0.000 0.215 250 L C 2.087 178.984 176.870 0.045 0.000 1.080 250 L CA 1.927 56.798 54.840 0.052 0.000 0.764 250 L CB -1.287 40.791 42.059 0.032 0.000 0.890 250 L HN 0.510 nan 8.230 nan 0.000 0.435 251 E N -1.097 119.128 120.200 0.041 0.000 2.489 251 E HA -0.067 4.290 4.350 0.012 0.000 0.193 251 E C 1.276 177.896 176.600 0.032 0.000 1.057 251 E CA 0.343 56.761 56.400 0.031 0.000 0.866 251 E CB 0.014 29.728 29.700 0.024 0.000 0.916 251 E HN 0.403 nan 8.360 nan 0.000 0.500 252 K N 0.984 121.415 120.400 0.052 0.000 2.348 252 K HA 0.138 4.465 4.320 0.012 0.000 0.194 252 K C 1.956 178.555 176.600 -0.002 0.000 1.052 252 K CA 0.041 56.356 56.287 0.047 0.000 1.004 252 K CB 0.141 32.709 32.500 0.113 0.000 0.873 252 K HN 0.098 nan 8.250 nan 0.000 0.523 253 R N 1.211 121.721 120.500 0.016 0.000 2.159 253 R HA -0.191 4.156 4.340 0.012 0.000 0.249 253 R C 1.846 178.098 176.300 -0.081 0.000 1.136 253 R CA 2.375 58.453 56.100 -0.037 0.000 0.951 253 R CB -0.198 30.112 30.300 0.017 0.000 0.876 253 R HN -0.012 nan 8.270 nan 0.000 0.440 254 S N 0.366 116.043 115.700 -0.039 0.000 2.399 254 S HA -0.121 4.356 4.470 0.012 0.000 0.231 254 S C 1.386 175.957 174.600 -0.048 0.000 1.022 254 S CA 1.370 59.550 58.200 -0.033 0.000 0.983 254 S CB -0.094 63.100 63.200 -0.010 0.000 0.803 254 S HN 0.541 nan 8.310 nan 0.000 0.480 255 E N 1.528 121.693 120.200 -0.059 0.000 2.444 255 E HA 0.081 4.438 4.350 0.012 0.000 0.191 255 E C -0.272 176.262 176.600 -0.109 0.000 1.041 255 E CA -0.054 56.310 56.400 -0.061 0.000 0.883 255 E CB -0.276 29.402 29.700 -0.036 0.000 1.024 255 E HN 0.153 nan 8.360 nan 0.000 0.470 256 V N 1.667 121.466 119.914 -0.191 0.000 2.572 256 V HA 0.057 4.184 4.120 0.012 0.000 0.291 256 V C 0.400 176.367 176.094 -0.212 0.000 1.039 256 V CA -0.428 61.676 62.300 -0.326 0.000 1.055 256 V CB 1.466 32.898 31.823 -0.650 0.000 0.969 256 V HN 0.055 nan 8.190 nan 0.000 0.482 257 V N 6.841 126.649 119.914 -0.177 0.000 2.383 257 V HA 0.357 4.484 4.120 0.012 0.000 0.275 257 V C 0.154 176.176 176.094 -0.120 0.000 1.036 257 V CA -0.304 61.935 62.300 -0.101 0.000 0.889 257 V CB 1.308 33.090 31.823 -0.068 0.000 0.985 257 V HN 0.621 nan 8.190 nan 0.000 0.459 258 I N 6.269 126.791 120.570 -0.080 0.000 2.312 258 I HA 0.283 4.460 4.170 0.012 0.000 0.291 258 I C -0.199 175.838 176.117 -0.134 0.000 1.031 258 I CA -0.047 61.147 61.300 -0.177 0.000 1.293 258 I CB 0.766 38.631 38.000 -0.225 0.000 1.403 258 I HN 0.365 nan 8.210 nan 0.000 0.484 259 L N 7.477 128.585 121.223 -0.192 0.000 2.272 259 L HA 0.386 4.733 4.340 0.012 0.000 0.284 259 L C -0.632 176.120 176.870 -0.198 0.000 1.045 259 L CA -0.547 54.229 54.840 -0.108 0.000 0.842 259 L CB 0.357 42.370 42.059 -0.077 0.000 1.224 259 L HN 0.422 nan 8.230 nan 0.000 0.430 260 F N 1.739 121.621 119.950 -0.113 0.000 2.472 260 F HA 0.110 4.644 4.527 0.012 0.000 0.364 260 F C 0.972 176.627 175.800 -0.243 0.000 1.090 260 F CA 0.363 58.249 58.000 -0.190 0.000 1.188 260 F CB 1.113 39.970 39.000 -0.238 0.000 1.105 260 F HN 0.304 nan 8.300 nan 0.000 0.536 261 S N 3.258 118.910 115.700 -0.080 0.000 2.474 261 S HA 0.846 5.323 4.470 0.012 0.000 0.321 261 S C -0.542 174.003 174.600 -0.090 0.000 1.080 261 S CA -0.469 57.657 58.200 -0.122 0.000 1.106 261 S CB 0.435 63.583 63.200 -0.086 0.000 0.984 261 S HN 0.775 nan 8.310 nan 0.000 0.464 262 A N 3.938 126.668 122.820 -0.150 0.000 2.380 262 A HA 0.703 5.030 4.320 0.012 0.000 0.315 262 A C -1.073 176.668 177.584 0.261 0.000 1.101 262 A CA -0.751 51.319 52.037 0.055 0.000 0.771 262 A CB 0.467 19.421 19.000 -0.077 0.000 1.287 262 A HN 0.947 nan 8.150 nan 0.000 0.436 263 H N 0.683 119.987 119.070 0.390 0.000 2.886 263 H HA 0.322 4.885 4.556 0.011 0.000 0.329 263 H C 1.044 176.723 175.328 0.586 0.000 1.044 263 H CA 1.539 57.806 56.048 0.364 0.000 1.456 263 H CB 0.915 30.795 29.762 0.197 0.000 1.464 263 H HN 0.647 nan 8.280 nan 0.000 0.573 264 S N 2.510 118.595 115.700 0.641 0.000 2.617 264 S HA 0.402 4.879 4.470 0.012 0.000 0.259 264 S C -0.346 174.616 174.600 0.603 0.000 1.301 264 S CA -0.656 57.946 58.200 0.669 0.000 0.984 264 S CB 0.289 63.877 63.200 0.647 0.000 0.954 264 S HN 0.472 nan 8.310 nan 0.000 0.572 265 L N 2.499 123.872 121.223 0.250 0.000 2.388 265 L HA 0.517 4.864 4.340 0.012 0.000 0.264 265 L C -2.334 174.047 176.870 -0.815 0.000 0.998 265 L CA -2.426 52.235 54.840 -0.298 0.000 0.817 265 L CB 2.600 44.500 42.059 -0.265 0.000 1.338 265 L HN 0.538 nan 8.230 nan 0.000 0.414 266 P HA 0.068 nan 4.420 nan 0.000 0.271 266 P C 0.390 177.307 177.300 -0.638 0.000 1.216 266 P CA -0.436 61.804 63.100 -1.432 0.000 0.771 266 P CB 0.878 31.834 31.700 -1.241 0.000 0.864 267 M N 2.336 121.679 119.600 -0.428 0.000 2.195 267 M HA -0.142 4.345 4.480 0.012 0.000 0.260 267 M C 1.962 178.135 176.300 -0.212 0.000 1.066 267 M CA 2.068 57.218 55.300 -0.250 0.000 1.089 267 M CB -2.000 30.509 32.600 -0.152 0.000 1.377 267 M HN 0.459 nan 8.290 nan 0.000 0.411 268 S N -0.671 114.894 115.700 -0.226 0.000 2.423 268 S HA -0.048 4.429 4.470 0.012 0.000 0.231 268 S C 1.962 176.461 174.600 -0.168 0.000 1.014 268 S CA 1.051 59.151 58.200 -0.166 0.000 0.965 268 S CB -0.810 62.300 63.200 -0.149 0.000 0.785 268 S HN 0.294 nan 8.310 nan 0.000 0.495 269 V N 1.230 121.006 119.914 -0.229 0.000 2.446 269 V HA -0.026 4.101 4.120 0.012 0.000 0.244 269 V C 2.600 178.602 176.094 -0.154 0.000 1.039 269 V CA 1.136 63.319 62.300 -0.196 0.000 1.045 269 V CB -0.479 31.190 31.823 -0.256 0.000 0.681 269 V HN 0.427 nan 8.190 nan 0.000 0.459 270 V N 0.927 120.734 119.914 -0.180 0.000 2.343 270 V HA -0.220 3.908 4.120 0.012 0.000 0.247 270 V C 2.108 178.143 176.094 -0.098 0.000 1.051 270 V CA 1.976 64.194 62.300 -0.137 0.000 1.036 270 V CB -0.758 30.960 31.823 -0.175 0.000 0.654 270 V HN 0.592 nan 8.190 nan 0.000 0.451 271 N N 0.632 119.271 118.700 -0.101 0.000 2.550 271 N HA -0.093 4.654 4.740 0.012 0.000 0.186 271 N C 1.749 177.224 175.510 -0.057 0.000 1.110 271 N CA 0.735 53.741 53.050 -0.072 0.000 0.912 271 N CB -0.206 38.238 38.487 -0.071 0.000 0.968 271 N HN 0.683 nan 8.380 nan 0.000 0.448 272 R N -0.636 119.827 120.500 -0.062 0.000 2.317 272 R HA 0.237 4.584 4.340 0.012 0.000 0.208 272 R C 0.741 177.023 176.300 -0.030 0.000 0.914 272 R CA 0.769 56.842 56.100 -0.045 0.000 1.060 272 R CB 0.225 30.496 30.300 -0.049 0.000 1.015 272 R HN -0.042 nan 8.270 nan 0.000 0.498 273 G N 1.247 110.029 108.800 -0.029 0.000 2.143 273 G HA2 -0.244 3.723 3.960 0.012 0.000 0.175 273 G HA3 -0.244 3.723 3.960 0.012 0.000 0.175 273 G C -0.784 174.123 174.900 0.011 0.000 1.004 273 G CA -0.132 44.962 45.100 -0.010 0.000 0.671 273 G HN 0.472 nan 8.290 nan 0.000 0.512 274 D N 0.966 121.370 120.400 0.007 0.000 2.487 274 D HA 0.343 4.990 4.640 0.012 0.000 0.243 274 D C 0.222 176.580 176.300 0.097 0.000 1.154 274 D CA -0.466 53.565 54.000 0.052 0.000 0.876 274 D CB 1.161 41.969 40.800 0.013 0.000 1.161 274 D HN 0.133 nan 8.370 nan 0.000 0.478 275 P HA -0.148 nan 4.420 nan 0.000 0.233 275 P C 1.045 178.462 177.300 0.195 0.000 1.167 275 P CA 0.562 63.751 63.100 0.148 0.000 0.770 275 P CB 0.035 31.819 31.700 0.139 0.000 0.837 276 Y N 3.138 123.492 120.300 0.091 0.000 2.040 276 Y HA -0.204 4.353 4.550 0.012 0.000 0.275 276 Y C -0.693 175.285 175.900 0.130 0.000 1.171 276 Y CA 2.715 60.872 58.100 0.095 0.000 1.123 276 Y CB -2.039 36.451 38.460 0.049 0.000 0.963 276 Y HN 0.065 nan 8.280 nan 0.000 0.493 277 P HA -0.226 nan 4.420 nan 0.000 0.216 277 P C 1.522 178.866 177.300 0.073 0.000 1.153 277 P CA 2.234 65.362 63.100 0.047 0.000 0.858 277 P CB -0.216 31.449 31.700 -0.058 0.000 0.789 278 Q N 0.153 119.980 119.800 0.045 0.000 2.167 278 Q HA -0.181 4.166 4.340 0.012 0.000 0.202 278 Q C 1.875 177.883 176.000 0.013 0.000 0.970 278 Q CA 1.621 57.446 55.803 0.037 0.000 0.855 278 Q CB -0.277 28.482 28.738 0.035 0.000 0.911 278 Q HN 0.376 nan 8.270 nan 0.000 0.438 279 E N -0.492 119.709 120.200 0.002 0.000 2.046 279 E HA -0.096 4.262 4.350 0.012 0.000 0.190 279 E C 2.174 178.727 176.600 -0.079 0.000 0.982 279 E CA 1.112 57.505 56.400 -0.012 0.000 0.800 279 E CB 0.093 29.813 29.700 0.034 0.000 0.756 279 E HN 0.134 nan 8.360 nan 0.000 0.449 280 V N 1.517 121.332 119.914 -0.166 0.000 2.332 280 V HA -0.270 3.858 4.120 0.012 0.000 0.248 280 V C 2.332 178.318 176.094 -0.179 0.000 1.055 280 V CA 1.909 64.076 62.300 -0.221 0.000 1.038 280 V CB -0.486 31.143 31.823 -0.324 0.000 0.651 280 V HN 0.197 nan 8.190 nan 0.000 0.450 281 S N -0.012 115.637 115.700 -0.084 0.000 2.383 281 S HA -0.200 4.277 4.470 0.012 0.000 0.229 281 S C 2.190 176.723 174.600 -0.111 0.000 1.030 281 S CA 1.436 59.591 58.200 -0.076 0.000 1.002 281 S CB -0.475 62.738 63.200 0.022 0.000 0.829 281 S HN 0.679 nan 8.310 nan 0.000 0.467 282 A N 1.346 124.119 122.820 -0.079 0.000 1.873 282 A HA -0.105 4.222 4.320 0.012 0.000 0.215 282 A C 2.351 179.868 177.584 -0.112 0.000 1.186 282 A CA 2.026 54.023 52.037 -0.066 0.000 0.616 282 A CB -1.416 17.572 19.000 -0.021 0.000 0.823 282 A HN 0.468 nan 8.150 nan 0.000 0.442 283 T N -0.125 114.349 114.554 -0.134 0.000 2.684 283 T HA -0.158 4.199 4.350 0.012 0.000 0.267 283 T C 1.869 176.382 174.700 -0.311 0.000 1.036 283 T CA 1.695 63.699 62.100 -0.159 0.000 1.148 283 T CB -0.565 68.202 68.868 -0.168 0.000 0.863 283 T HN 0.139 nan 8.240 nan 0.000 0.436 284 V N 1.496 121.128 119.914 -0.470 0.000 2.332 284 V HA -0.203 3.924 4.120 0.012 0.000 0.248 284 V C 2.818 178.498 176.094 -0.690 0.000 1.055 284 V CA 1.631 63.418 62.300 -0.854 0.000 1.038 284 V CB -0.560 30.724 31.823 -0.899 0.000 0.651 284 V HN 0.457 nan 8.190 nan 0.000 0.450 285 Q N -0.519 119.052 119.800 -0.383 0.000 2.079 285 Q HA -0.213 4.134 4.340 0.012 0.000 0.200 285 Q C 2.362 178.228 176.000 -0.224 0.000 0.974 285 Q CA 1.382 57.035 55.803 -0.251 0.000 0.840 285 Q CB -0.204 28.483 28.738 -0.085 0.000 0.898 285 Q HN 0.459 nan 8.270 nan 0.000 0.430 286 K N 0.093 120.390 120.400 -0.172 0.000 2.057 286 K HA -0.097 4.231 4.320 0.012 0.000 0.207 286 K C 2.042 178.558 176.600 -0.140 0.000 1.049 286 K CA 0.808 57.031 56.287 -0.106 0.000 0.931 286 K CB -0.467 32.012 32.500 -0.035 0.000 0.714 286 K HN -0.018 nan 8.250 nan 0.000 0.440 287 V N 0.625 120.429 119.914 -0.185 0.000 2.261 287 V HA -0.295 3.832 4.120 0.012 0.000 0.246 287 V C 2.288 178.254 176.094 -0.213 0.000 1.047 287 V CA 1.736 63.956 62.300 -0.133 0.000 1.015 287 V CB -0.431 31.329 31.823 -0.104 0.000 0.642 287 V HN 0.329 nan 8.190 nan 0.000 0.446 288 M N -0.464 118.898 119.600 -0.397 0.000 2.159 288 M HA -0.170 4.318 4.480 0.012 0.000 0.263 288 M C 2.164 178.003 176.300 -0.768 0.000 1.063 288 M CA 1.586 56.560 55.300 -0.543 0.000 1.110 288 M CB -1.276 30.848 32.600 -0.793 0.000 1.374 288 M HN 0.547 nan 8.290 nan 0.000 0.411 289 E N 0.329 120.161 120.200 -0.613 0.000 2.077 289 E HA -0.265 4.092 4.350 0.012 0.000 0.193 289 E C 2.140 178.556 176.600 -0.308 0.000 0.989 289 E CA 1.459 57.559 56.400 -0.500 0.000 0.800 289 E CB 0.034 29.633 29.700 -0.169 0.000 0.746 289 E HN 0.290 nan 8.360 nan 0.000 0.452 290 R N 0.513 120.891 120.500 -0.203 0.000 2.096 290 R HA -0.046 4.301 4.340 0.012 0.000 0.235 290 R C 1.994 178.231 176.300 -0.105 0.000 1.127 290 R CA 1.201 57.239 56.100 -0.104 0.000 0.968 290 R CB -0.288 29.983 30.300 -0.050 0.000 0.861 290 R HN 0.252 nan 8.270 nan 0.000 0.440 291 L N 0.658 121.787 121.223 -0.156 0.000 2.591 291 L HA 0.182 4.529 4.340 0.012 0.000 0.228 291 L C -0.042 176.753 176.870 -0.125 0.000 1.133 291 L CA 0.308 55.082 54.840 -0.109 0.000 0.880 291 L CB -0.284 41.722 42.059 -0.088 0.000 1.033 291 L HN 0.307 nan 8.230 nan 0.000 0.450 292 E N -1.092 118.983 120.200 -0.208 0.000 2.586 292 E HA -0.293 4.064 4.350 0.012 0.000 0.259 292 E C -0.633 175.989 176.600 0.036 0.000 1.107 292 E CA 0.386 56.729 56.400 -0.095 0.000 0.754 292 E CB -1.636 28.080 29.700 0.026 0.000 1.335 292 E HN 0.486 nan 8.360 nan 0.000 0.411 293 Y N -3.838 116.484 120.300 0.037 0.000 3.491 293 Y HA -0.393 4.164 4.550 0.012 0.000 0.215 293 Y C 2.076 178.016 175.900 0.067 0.000 1.219 293 Y CA 0.532 58.678 58.100 0.077 0.000 1.485 293 Y CB -2.943 35.575 38.460 0.095 0.000 1.450 293 Y HN 0.633 nan 8.280 nan 0.000 0.603 294 C N -2.566 116.797 119.300 0.105 0.000 2.410 294 C HA -0.009 4.458 4.460 0.012 0.000 0.281 294 C C 1.109 176.143 174.990 0.074 0.000 1.318 294 C CA 0.814 59.877 59.018 0.076 0.000 1.776 294 C CB -0.965 26.793 27.740 0.030 0.000 1.942 294 C HN 0.641 nan 8.230 nan 0.000 0.508 295 N N -0.049 118.710 118.700 0.099 0.000 2.455 295 N HA 0.629 5.376 4.740 0.012 0.000 0.278 295 N C -2.950 172.660 175.510 0.166 0.000 1.291 295 N CA -1.140 51.958 53.050 0.081 0.000 0.780 295 N CB 1.379 39.870 38.487 0.007 0.000 1.520 295 N HN 0.105 nan 8.380 nan 0.000 0.486 296 P HA 0.189 nan 4.420 nan 0.000 0.274 296 P C -1.546 175.863 177.300 0.182 0.000 1.237 296 P CA 0.072 63.231 63.100 0.098 0.000 0.793 296 P CB 0.493 32.196 31.700 0.005 0.000 0.977 297 Y N -1.383 118.963 120.300 0.078 0.000 2.625 297 Y HA 0.793 5.350 4.550 0.011 0.000 0.338 297 Y C -1.002 174.961 175.900 0.105 0.000 1.123 297 Y CA -1.290 56.883 58.100 0.123 0.000 1.046 297 Y CB 1.432 40.063 38.460 0.286 0.000 1.299 297 Y HN 0.170 nan 8.280 nan 0.000 0.464 298 R N 1.806 122.475 120.500 0.282 0.000 2.604 298 R HA 0.469 4.816 4.340 0.012 0.000 0.270 298 R C -2.255 174.175 176.300 0.216 0.000 1.052 298 R CA -0.997 55.180 56.100 0.128 0.000 0.902 298 R CB 2.607 32.920 30.300 0.022 0.000 1.233 298 R HN 0.875 nan 8.270 nan 0.000 0.455 299 L N 3.390 124.663 121.223 0.084 0.000 2.265 299 L HA 0.529 4.876 4.340 0.012 0.000 0.289 299 L C -0.514 176.198 176.870 -0.264 0.000 1.033 299 L CA -0.510 54.270 54.840 -0.099 0.000 0.814 299 L CB 1.383 43.337 42.059 -0.176 0.000 1.203 299 L HN 0.465 nan 8.230 nan 0.000 0.423 300 V N 1.675 121.359 119.914 -0.384 0.000 3.046 300 V HA 0.733 4.860 4.120 0.012 0.000 0.316 300 V C -1.393 174.314 176.094 -0.645 0.000 1.104 300 V CA -0.842 61.244 62.300 -0.357 0.000 1.006 300 V CB 1.738 33.506 31.823 -0.091 0.000 1.058 300 V HN 0.777 nan 8.190 nan 0.000 0.440 301 W N 1.854 123.204 121.300 0.083 0.000 2.411 301 W HA 0.709 5.375 4.660 0.010 0.000 0.317 301 W C 0.100 176.652 176.519 0.054 0.000 1.030 301 W CA -0.409 56.998 57.345 0.103 0.000 1.239 301 W CB 1.229 30.785 29.460 0.160 0.000 1.304 301 W HN 0.870 nan 8.180 nan 0.000 0.437 302 Q N 1.618 121.501 119.800 0.138 0.000 2.199 302 Q HA 0.740 5.087 4.340 0.012 0.000 0.232 302 Q C 0.702 176.689 176.000 -0.022 0.000 0.969 302 Q CA -0.070 55.740 55.803 0.011 0.000 0.925 302 Q CB 1.691 30.370 28.738 -0.097 0.000 1.198 302 Q HN 0.554 nan 8.270 nan 0.000 0.494 303 S N 0.324 115.973 115.700 -0.085 0.000 4.159 303 S HA -0.307 4.170 4.470 0.012 0.000 0.482 303 S C -0.926 173.532 174.600 -0.237 0.000 1.865 303 S CA 1.382 59.501 58.200 -0.135 0.000 4.249 303 S CB -1.752 61.396 63.200 -0.088 0.000 0.208 303 S HN 0.898 nan 8.310 nan 0.000 0.454 304 K N 0.305 120.469 120.400 -0.394 0.000 7.036 304 K HA -0.014 4.313 4.320 0.012 0.000 0.759 304 K C -0.766 175.305 176.600 -0.882 0.000 2.417 304 K CA 0.510 56.248 56.287 -0.915 0.000 1.750 304 K CB -1.500 30.685 32.500 -0.524 0.000 1.984 304 K HN 1.052 nan 8.250 nan 0.000 0.300 305 V N -0.769 118.429 119.914 -1.194 0.000 2.540 305 V HA 0.951 5.078 4.120 0.012 0.000 0.302 305 V C 0.703 176.622 176.094 -0.292 0.000 1.035 305 V CA 0.277 62.260 62.300 -0.530 0.000 0.873 305 V CB 1.507 33.172 31.823 -0.264 0.000 0.992 305 V HN 1.573 nan 8.190 nan 0.000 0.428 306 G N 4.609 113.333 108.800 -0.128 0.000 2.498 306 G HA2 0.040 4.007 3.960 0.012 0.000 0.651 306 G HA3 0.040 4.007 3.960 0.012 0.000 0.651 306 G C -2.085 172.830 174.900 0.026 0.000 1.284 306 G CA -0.051 45.062 45.100 0.020 0.000 0.950 306 G HN 0.781 nan 8.290 nan 0.000 0.511 307 P HA 0.228 nan 4.420 nan 0.000 0.252 307 P C 0.813 178.180 177.300 0.112 0.000 1.211 307 P CA 0.288 63.428 63.100 0.067 0.000 0.824 307 P CB 0.221 31.951 31.700 0.050 0.000 1.077 308 M N 1.125 120.828 119.600 0.172 0.000 2.232 308 M HA 0.269 4.756 4.480 0.012 0.000 0.321 308 M C -2.175 174.290 176.300 0.275 0.000 1.101 308 M CA -2.424 52.983 55.300 0.178 0.000 1.181 308 M CB -1.272 31.417 32.600 0.149 0.000 1.432 308 M HN -0.202 nan 8.290 nan 0.000 0.457 309 P HA 0.121 nan 4.420 nan 0.000 0.271 309 P C -1.281 176.122 177.300 0.172 0.000 1.220 309 P CA 0.120 63.318 63.100 0.163 0.000 0.768 309 P CB 0.308 32.041 31.700 0.055 0.000 0.848 310 W N 2.546 123.831 121.300 -0.026 0.000 2.820 310 W HA 0.474 5.142 4.660 0.014 0.000 0.350 310 W C -0.112 176.364 176.519 -0.072 0.000 1.116 310 W CA -0.730 56.589 57.345 -0.043 0.000 1.146 310 W CB 0.597 30.048 29.460 -0.014 0.000 1.433 310 W HN 0.209 nan 8.180 nan 0.000 0.561 311 L N 2.474 123.725 121.223 0.046 0.000 2.482 311 L HA 0.564 4.911 4.340 0.012 0.000 0.273 311 L C 1.063 177.858 176.870 -0.125 0.000 1.228 311 L CA 1.063 55.798 54.840 -0.174 0.000 0.827 311 L CB -0.379 41.363 42.059 -0.529 0.000 1.099 311 L HN 0.750 nan 8.230 nan 0.000 0.494 312 G N 3.056 111.775 108.800 -0.134 0.000 2.634 312 G HA2 -0.237 3.730 3.960 0.012 0.000 0.852 312 G HA3 -0.237 3.730 3.960 0.012 0.000 0.852 312 G C -2.414 172.679 174.900 0.322 0.000 1.338 312 G CA -0.147 45.053 45.100 0.166 0.000 0.919 312 G HN 0.899 nan 8.290 nan 0.000 0.538 313 P HA 0.071 nan 4.420 nan 0.000 0.264 313 P C -0.010 177.446 177.300 0.259 0.000 1.193 313 P CA 0.233 63.470 63.100 0.229 0.000 0.763 313 P CB 0.678 32.475 31.700 0.163 0.000 0.810 314 Q N 2.154 122.061 119.800 0.179 0.000 2.392 314 Q HA 0.054 4.402 4.340 0.012 0.000 0.262 314 Q C 0.812 176.876 176.000 0.106 0.000 1.003 314 Q CA 0.037 55.929 55.803 0.148 0.000 0.888 314 Q CB 0.471 29.262 28.738 0.087 0.000 1.260 314 Q HN 0.396 nan 8.270 nan 0.000 0.435 315 T N 3.182 117.785 114.554 0.080 0.000 2.788 315 T HA -0.142 4.216 4.350 0.012 0.000 0.268 315 T C 0.647 175.389 174.700 0.071 0.000 1.044 315 T CA 1.460 63.586 62.100 0.044 0.000 1.139 315 T CB -0.102 68.769 68.868 0.006 0.000 0.867 315 T HN 0.621 nan 8.240 nan 0.000 0.454 316 D N 1.851 122.305 120.400 0.090 0.000 2.077 316 D HA -0.127 4.520 4.640 0.012 0.000 0.193 316 D C 2.249 178.691 176.300 0.237 0.000 0.989 316 D CA 1.439 55.563 54.000 0.206 0.000 0.831 316 D CB -0.522 40.321 40.800 0.072 0.000 0.979 316 D HN 0.694 nan 8.370 nan 0.000 0.449 317 E N 0.710 120.994 120.200 0.142 0.000 2.333 317 E HA -0.085 4.272 4.350 0.012 0.000 0.198 317 E C 1.779 178.410 176.600 0.052 0.000 1.007 317 E CA 0.898 57.361 56.400 0.105 0.000 0.845 317 E CB -0.097 29.650 29.700 0.079 0.000 0.766 317 E HN -0.013 nan 8.360 nan 0.000 0.507 318 S N 0.732 116.458 115.700 0.043 0.000 2.406 318 S HA 0.058 4.535 4.470 0.012 0.000 0.224 318 S C 1.924 176.503 174.600 -0.035 0.000 1.030 318 S CA 0.437 58.645 58.200 0.012 0.000 0.958 318 S CB -0.089 63.125 63.200 0.022 0.000 0.811 318 S HN 0.248 nan 8.310 nan 0.000 0.489 319 I N 1.661 122.193 120.570 -0.063 0.000 2.163 319 I HA -0.193 3.984 4.170 0.012 0.000 0.240 319 I C 2.604 178.563 176.117 -0.264 0.000 1.081 319 I CA 1.218 62.420 61.300 -0.163 0.000 1.353 319 I CB -0.318 37.554 38.000 -0.212 0.000 1.054 319 I HN 0.246 nan 8.210 nan 0.000 0.407 320 K N 1.294 121.487 120.400 -0.345 0.000 2.026 320 K HA -0.174 4.153 4.320 0.012 0.000 0.208 320 K C 2.132 178.661 176.600 -0.119 0.000 1.048 320 K CA 1.787 57.900 56.287 -0.291 0.000 0.929 320 K CB -0.478 31.947 32.500 -0.125 0.000 0.713 320 K HN 0.367 nan 8.250 nan 0.000 0.439 321 G N 1.564 110.328 108.800 -0.061 0.000 2.469 321 G HA2 -0.250 3.717 3.960 0.012 0.000 0.220 321 G HA3 -0.250 3.717 3.960 0.012 0.000 0.220 321 G C 1.525 176.401 174.900 -0.040 0.000 1.136 321 G CA 0.912 45.995 45.100 -0.029 0.000 0.759 321 G HN 0.264 nan 8.290 nan 0.000 0.562 322 L N -0.209 120.980 121.223 -0.057 0.000 2.156 322 L HA -0.031 4.316 4.340 0.012 0.000 0.208 322 L C 2.855 179.692 176.870 -0.054 0.000 1.095 322 L CA 0.436 55.245 54.840 -0.052 0.000 0.770 322 L CB -0.226 41.800 42.059 -0.055 0.000 0.914 322 L HN 0.264 nan 8.230 nan 0.000 0.439 323 C N -0.263 118.991 119.300 -0.076 0.000 2.467 323 C HA -0.067 4.400 4.460 0.012 0.000 0.279 323 C C 2.349 177.313 174.990 -0.043 0.000 1.347 323 C CA 0.145 59.124 59.018 -0.065 0.000 1.748 323 C CB -0.648 27.036 27.740 -0.095 0.000 1.977 323 C HN 0.485 nan 8.230 nan 0.000 0.501 324 E N 0.420 120.595 120.200 -0.040 0.000 2.515 324 E HA -0.085 4.272 4.350 0.012 0.000 0.201 324 E C 1.355 177.945 176.600 -0.017 0.000 1.071 324 E CA 0.543 56.930 56.400 -0.022 0.000 0.880 324 E CB -0.030 29.662 29.700 -0.014 0.000 0.828 324 E HN 0.632 nan 8.360 nan 0.000 0.540 325 R N -0.928 119.559 120.500 -0.022 0.000 2.629 325 R HA 0.189 4.536 4.340 0.012 0.000 0.386 325 R C 0.732 177.021 176.300 -0.018 0.000 1.071 325 R CA 0.335 56.425 56.100 -0.017 0.000 1.104 325 R CB 1.298 31.588 30.300 -0.018 0.000 1.370 325 R HN 0.192 nan 8.270 nan 0.000 0.574 326 G N 1.353 110.142 108.800 -0.018 0.000 2.234 326 G HA2 -0.243 3.724 3.960 0.012 0.000 0.235 326 G HA3 -0.243 3.724 3.960 0.012 0.000 0.235 326 G C 0.038 174.928 174.900 -0.017 0.000 0.997 326 G CA -0.476 44.615 45.100 -0.015 0.000 0.623 326 G HN 0.092 nan 8.290 nan 0.000 0.514 327 R N 0.906 121.392 120.500 -0.023 0.000 2.248 327 R HA 0.489 4.836 4.340 0.012 0.000 0.337 327 R C 0.888 177.175 176.300 -0.021 0.000 1.106 327 R CA -0.147 55.938 56.100 -0.026 0.000 0.959 327 R CB 0.713 30.992 30.300 -0.034 0.000 1.075 327 R HN 0.467 nan 8.270 nan 0.000 0.480 328 K N 0.953 121.351 120.400 -0.005 0.000 2.354 328 K HA 0.110 4.437 4.320 0.012 0.000 0.194 328 K C -0.298 176.335 176.600 0.055 0.000 1.038 328 K CA 0.263 56.558 56.287 0.013 0.000 1.052 328 K CB 0.422 32.933 32.500 0.017 0.000 0.861 328 K HN 0.275 nan 8.250 nan 0.000 0.535 329 N N 1.346 120.081 118.700 0.057 0.000 2.558 329 N HA 0.290 5.037 4.740 0.012 0.000 0.242 329 N C -1.218 174.308 175.510 0.028 0.000 0.979 329 N CA -0.178 52.960 53.050 0.148 0.000 0.931 329 N CB 0.917 39.460 38.487 0.094 0.000 1.122 329 N HN -0.009 nan 8.380 nan 0.000 0.508 330 I N 1.454 122.105 120.570 0.135 0.000 2.441 330 I HA 0.355 4.532 4.170 0.012 0.000 0.295 330 I C -0.776 175.429 176.117 0.147 0.000 0.994 330 I CA -1.125 60.203 61.300 0.047 0.000 1.144 330 I CB 1.691 39.702 38.000 0.018 0.000 1.314 330 I HN 0.182 nan 8.210 nan 0.000 0.445 331 L N 7.917 129.136 121.223 -0.007 0.000 2.324 331 L HA 0.497 4.844 4.340 0.012 0.000 0.274 331 L C -0.828 175.988 176.870 -0.089 0.000 1.012 331 L CA -0.180 54.672 54.840 0.021 0.000 0.859 331 L CB 0.732 42.734 42.059 -0.095 0.000 1.224 331 L HN 0.450 nan 8.230 nan 0.000 0.429 332 L N 4.967 126.157 121.223 -0.056 0.000 2.417 332 L HA 0.500 4.847 4.340 0.012 0.000 0.268 332 L C -0.453 176.328 176.870 -0.149 0.000 1.158 332 L CA -0.470 54.305 54.840 -0.108 0.000 0.819 332 L CB 1.284 43.304 42.059 -0.065 0.000 1.112 332 L HN 0.334 nan 8.230 nan 0.000 0.458 333 V N 3.287 123.074 119.914 -0.211 0.000 2.524 333 V HA 0.280 4.407 4.120 0.012 0.000 0.297 333 V C -2.258 173.787 176.094 -0.082 0.000 1.035 333 V CA -1.291 60.888 62.300 -0.203 0.000 0.867 333 V CB 1.924 33.443 31.823 -0.507 0.000 1.004 333 V HN 0.611 nan 8.190 nan 0.000 0.426 334 P HA 0.221 nan 4.420 nan 0.000 0.268 334 P C 0.373 177.768 177.300 0.158 0.000 1.541 334 P CA 0.109 63.309 63.100 0.166 0.000 1.093 334 P CB 1.120 32.994 31.700 0.291 0.000 1.551 335 I N 2.897 123.468 120.570 0.003 0.000 3.578 335 I HA 0.125 4.302 4.170 0.012 0.000 0.295 335 I C 1.468 177.562 176.117 -0.038 0.000 1.280 335 I CA 0.508 61.657 61.300 -0.253 0.000 1.347 335 I CB -0.003 37.839 38.000 -0.264 0.000 1.051 335 I HN 0.293 nan 8.210 nan 0.000 0.460 336 A N -0.930 121.989 122.820 0.165 0.000 2.585 336 A HA 0.370 4.697 4.320 0.012 0.000 0.266 336 A C -0.165 177.665 177.584 0.411 0.000 1.178 336 A CA -0.204 51.992 52.037 0.266 0.000 0.966 336 A CB -0.063 19.136 19.000 0.332 0.000 1.170 336 A HN 0.179 nan 8.150 nan 0.000 0.558 337 F N 0.672 120.709 119.950 0.145 0.000 2.730 337 F HA 0.288 4.823 4.527 0.013 0.000 0.335 337 F C 1.283 177.088 175.800 0.009 0.000 1.212 337 F CA -0.078 57.928 58.000 0.011 0.000 1.016 337 F CB 1.478 40.358 39.000 -0.199 0.000 1.290 337 F HN 0.067 nan 8.300 nan 0.000 0.495 338 T N -0.594 113.739 114.554 -0.368 0.000 3.098 338 T HA 0.111 4.468 4.350 0.012 0.000 0.266 338 T C 0.688 175.174 174.700 -0.358 0.000 1.145 338 T CA 0.712 62.591 62.100 -0.369 0.000 1.092 338 T CB -0.189 68.412 68.868 -0.444 0.000 0.908 338 T HN 0.297 nan 8.240 nan 0.000 0.526 339 S N 0.935 116.469 115.700 -0.276 0.000 2.600 339 S HA 0.412 4.889 4.470 0.012 0.000 0.300 339 S C -0.646 174.151 174.600 0.328 0.000 1.087 339 S CA -0.929 57.235 58.200 -0.060 0.000 0.965 339 S CB 1.368 64.561 63.200 -0.012 0.000 1.089 339 S HN 0.367 nan 8.310 nan 0.000 0.496 340 D N 2.617 123.177 120.400 0.266 0.000 2.449 340 D HA 0.198 4.845 4.640 0.012 0.000 0.236 340 D C 0.187 176.777 176.300 0.484 0.000 1.149 340 D CA 0.837 55.026 54.000 0.315 0.000 0.878 340 D CB 0.294 41.219 40.800 0.208 0.000 1.198 340 D HN 0.694 nan 8.370 nan 0.000 0.446 341 H N -1.634 117.530 119.070 0.156 0.000 2.905 341 H HA 0.343 4.906 4.556 0.011 0.000 0.280 341 H C -0.236 175.073 175.328 -0.031 0.000 1.445 341 H CA -0.962 55.142 56.048 0.093 0.000 1.165 341 H CB -0.061 29.783 29.762 0.137 0.000 1.857 341 H HN 0.182 nan 8.280 nan 0.000 0.567 342 I N 2.156 122.688 120.570 -0.064 0.000 2.662 342 I HA -0.054 4.124 4.170 0.012 0.000 0.285 342 I C 0.820 176.840 176.117 -0.162 0.000 1.161 342 I CA 0.617 61.806 61.300 -0.185 0.000 1.415 342 I CB 0.114 37.979 38.000 -0.225 0.000 1.385 342 I HN 0.355 nan 8.210 nan 0.000 0.552 343 E N 4.244 124.340 120.200 -0.174 0.000 2.405 343 E HA 0.223 4.580 4.350 0.012 0.000 0.253 343 E C 0.260 176.784 176.600 -0.127 0.000 1.257 343 E CA -0.601 55.703 56.400 -0.161 0.000 0.960 343 E CB 0.473 30.095 29.700 -0.131 0.000 1.077 343 E HN 0.653 nan 8.360 nan 0.000 0.512 344 T N -1.477 113.015 114.554 -0.103 0.000 2.874 344 T HA 0.091 4.448 4.350 0.012 0.000 0.281 344 T C 1.028 175.661 174.700 -0.112 0.000 0.994 344 T CA -0.783 61.261 62.100 -0.092 0.000 1.015 344 T CB 0.780 69.622 68.868 -0.042 0.000 1.028 344 T HN 0.384 nan 8.240 nan 0.000 0.523 345 L N 0.705 121.815 121.223 -0.188 0.000 2.051 345 L HA -0.075 4.272 4.340 0.012 0.000 0.214 345 L C 2.035 178.697 176.870 -0.347 0.000 1.076 345 L CA 1.795 56.434 54.840 -0.336 0.000 0.758 345 L CB -1.160 40.559 42.059 -0.568 0.000 0.890 345 L HN 0.821 nan 8.230 nan 0.000 0.433 346 Y N -0.630 119.631 120.300 -0.066 0.000 2.583 346 Y HA -0.022 4.538 4.550 0.015 0.000 0.293 346 Y C 2.230 178.121 175.900 -0.015 0.000 1.157 346 Y CA 0.701 58.790 58.100 -0.018 0.000 1.315 346 Y CB -0.002 38.452 38.460 -0.011 0.000 1.021 346 Y HN 0.381 nan 8.280 nan 0.000 0.536 347 E N -0.588 119.648 120.200 0.059 0.000 2.201 347 E HA 0.017 4.374 4.350 0.012 0.000 0.193 347 E C 1.692 178.289 176.600 -0.005 0.000 0.957 347 E CA 0.448 56.862 56.400 0.023 0.000 0.858 347 E CB 0.147 29.840 29.700 -0.012 0.000 0.816 347 E HN 0.402 nan 8.360 nan 0.000 0.475 348 L N 0.701 121.904 121.223 -0.034 0.000 2.121 348 L HA 0.076 4.423 4.340 0.012 0.000 0.200 348 L C 1.318 178.177 176.870 -0.020 0.000 1.077 348 L CA 0.309 55.127 54.840 -0.037 0.000 0.766 348 L CB -0.057 41.964 42.059 -0.063 0.000 0.931 348 L HN 0.078 nan 8.230 nan 0.000 0.452 349 D N 1.249 121.631 120.400 -0.030 0.000 2.383 349 D HA 0.045 4.692 4.640 0.012 0.000 0.252 349 D C 1.038 177.371 176.300 0.055 0.000 1.166 349 D CA -0.003 54.007 54.000 0.017 0.000 0.879 349 D CB 1.927 42.747 40.800 0.034 0.000 1.164 349 D HN 0.263 nan 8.370 nan 0.000 0.462 350 I N 1.862 122.462 120.570 0.051 0.000 2.494 350 I HA -0.078 4.100 4.170 0.012 0.000 0.250 350 I C 1.877 178.024 176.117 0.050 0.000 1.112 350 I CA 0.082 61.411 61.300 0.049 0.000 1.438 350 I CB -0.227 37.788 38.000 0.025 0.000 1.111 350 I HN 0.241 nan 8.210 nan 0.000 0.431 351 E N 1.505 121.717 120.200 0.019 0.000 2.118 351 E HA -0.274 4.083 4.350 0.012 0.000 0.195 351 E C 2.017 178.579 176.600 -0.063 0.000 0.992 351 E CA 1.729 58.099 56.400 -0.049 0.000 0.804 351 E CB -1.263 28.364 29.700 -0.121 0.000 0.741 351 E HN 0.644 nan 8.360 nan 0.000 0.458 352 Y N 2.411 122.704 120.300 -0.011 0.000 2.352 352 Y HA -0.144 4.411 4.550 0.008 0.000 0.292 352 Y C 2.895 178.891 175.900 0.160 0.000 1.136 352 Y CA 1.704 59.807 58.100 0.004 0.000 1.227 352 Y CB -0.112 38.229 38.460 -0.197 0.000 0.991 352 Y HN 0.219 nan 8.280 nan 0.000 0.545 353 S N -1.078 114.787 115.700 0.275 0.000 2.446 353 S HA -0.132 4.345 4.470 0.012 0.000 0.225 353 S C 1.692 176.377 174.600 0.143 0.000 1.016 353 S CA 0.566 58.927 58.200 0.269 0.000 0.943 353 S CB -0.319 62.996 63.200 0.193 0.000 0.786 353 S HN 0.497 nan 8.310 nan 0.000 0.508 354 Q N 0.882 120.735 119.800 0.088 0.000 2.084 354 Q HA -0.026 4.322 4.340 0.012 0.000 0.202 354 Q C 2.300 178.323 176.000 0.039 0.000 0.978 354 Q CA 1.723 57.550 55.803 0.041 0.000 0.844 354 Q CB -0.488 28.255 28.738 0.009 0.000 0.898 354 Q HN 0.485 nan 8.270 nan 0.000 0.426 355 V N 1.004 120.944 119.914 0.044 0.000 2.427 355 V HA -0.212 3.915 4.120 0.012 0.000 0.248 355 V C 2.126 178.260 176.094 0.067 0.000 1.051 355 V CA 1.096 63.419 62.300 0.040 0.000 1.048 355 V CB -0.417 31.421 31.823 0.024 0.000 0.666 355 V HN 0.417 nan 8.190 nan 0.000 0.456 356 L N 0.034 121.326 121.223 0.115 0.000 2.191 356 L HA -0.119 4.228 4.340 0.012 0.000 0.212 356 L C 2.435 179.316 176.870 0.019 0.000 1.103 356 L CA 2.271 57.148 54.840 0.062 0.000 0.769 356 L CB -1.029 41.056 42.059 0.044 0.000 0.908 356 L HN 0.418 nan 8.230 nan 0.000 0.438 357 A N -0.732 122.107 122.820 0.031 0.000 1.984 357 A HA -0.129 4.198 4.320 0.012 0.000 0.214 357 A C 2.197 179.787 177.584 0.011 0.000 1.173 357 A CA 0.901 52.948 52.037 0.016 0.000 0.673 357 A CB -0.153 18.859 19.000 0.020 0.000 0.830 357 A HN 0.227 nan 8.150 nan 0.000 0.453 358 K N 0.571 120.979 120.400 0.013 0.000 2.296 358 K HA 0.020 4.347 4.320 0.012 0.000 0.200 358 K C 1.307 177.911 176.600 0.007 0.000 1.048 358 K CA 1.645 57.937 56.287 0.008 0.000 0.966 358 K CB -0.149 32.353 32.500 0.005 0.000 0.754 358 K HN 0.554 nan 8.250 nan 0.000 0.466 359 E N -1.856 118.350 120.200 0.010 0.000 2.447 359 E HA 0.101 4.458 4.350 0.012 0.000 0.204 359 E C 0.766 177.367 176.600 0.002 0.000 0.977 359 E CA 0.344 56.749 56.400 0.008 0.000 0.950 359 E CB 0.512 30.221 29.700 0.016 0.000 0.975 359 E HN 0.274 nan 8.360 nan 0.000 0.496 360 C N -0.950 118.349 119.300 -0.003 0.000 3.730 360 C HA 0.378 4.845 4.460 0.012 0.000 0.397 360 C C 1.338 176.322 174.990 -0.010 0.000 1.468 360 C CA 0.027 59.038 59.018 -0.011 0.000 1.931 360 C CB 0.431 28.155 27.740 -0.028 0.000 2.773 360 C HN 0.533 nan 8.230 nan 0.000 0.692 361 G N 1.923 110.721 108.800 -0.005 0.000 2.212 361 G HA2 -0.190 3.777 3.960 0.012 0.000 0.255 361 G HA3 -0.190 3.777 3.960 0.012 0.000 0.255 361 G C -0.127 174.773 174.900 -0.001 0.000 1.062 361 G CA 0.255 45.355 45.100 -0.001 0.000 0.815 361 G HN 0.507 nan 8.290 nan 0.000 0.497 362 V N 0.515 120.425 119.914 -0.006 0.000 2.493 362 V HA 0.231 4.358 4.120 0.012 0.000 0.292 362 V C 1.489 177.588 176.094 0.009 0.000 1.016 362 V CA 1.220 63.517 62.300 -0.005 0.000 1.097 362 V CB 0.756 32.566 31.823 -0.022 0.000 0.947 362 V HN 0.756 nan 8.190 nan 0.000 0.479 363 E N 3.266 123.480 120.200 0.023 0.000 2.340 363 E HA 0.131 4.488 4.350 0.012 0.000 0.198 363 E C -0.070 176.543 176.600 0.022 0.000 0.961 363 E CA -0.064 56.350 56.400 0.024 0.000 0.905 363 E CB 0.396 30.116 29.700 0.032 0.000 0.884 363 E HN 0.706 nan 8.360 nan 0.000 0.491 364 N N 0.549 119.284 118.700 0.058 0.000 2.503 364 N HA 0.374 5.121 4.740 0.012 0.000 0.287 364 N C -1.758 173.817 175.510 0.109 0.000 1.096 364 N CA -0.275 52.797 53.050 0.038 0.000 0.936 364 N CB 2.252 40.758 38.487 0.031 0.000 1.570 364 N HN 0.015 nan 8.380 nan 0.000 0.504 365 I N 2.363 122.949 120.570 0.026 0.000 2.495 365 I HA 0.371 4.548 4.170 0.012 0.000 0.277 365 I C -0.316 175.808 176.117 0.011 0.000 1.045 365 I CA -0.479 60.855 61.300 0.057 0.000 1.135 365 I CB 0.711 38.730 38.000 0.033 0.000 1.241 365 I HN 0.249 nan 8.210 nan 0.000 0.469 366 R N 3.850 124.387 120.500 0.061 0.000 2.720 366 R HA 0.720 5.067 4.340 0.012 0.000 0.272 366 R C -0.429 175.885 176.300 0.023 0.000 0.991 366 R CA -1.088 55.006 56.100 -0.009 0.000 1.010 366 R CB 2.253 32.495 30.300 -0.097 0.000 1.141 366 R HN 0.367 nan 8.270 nan 0.000 0.494 367 R N 0.717 121.202 120.500 -0.026 0.000 2.439 367 R HA 0.415 4.762 4.340 0.012 0.000 0.310 367 R C -1.153 175.117 176.300 -0.051 0.000 0.955 367 R CA -0.243 55.834 56.100 -0.039 0.000 0.853 367 R CB 1.653 31.920 30.300 -0.055 0.000 1.171 367 R HN 0.796 nan 8.270 nan 0.000 0.449 368 A N 4.154 126.950 122.820 -0.039 0.000 2.462 368 A HA 0.178 4.505 4.320 0.012 0.000 0.243 368 A C -0.189 177.381 177.584 -0.023 0.000 1.076 368 A CA -0.273 51.745 52.037 -0.033 0.000 0.773 368 A CB -0.022 18.988 19.000 0.015 0.000 1.010 368 A HN 0.884 nan 8.150 nan 0.000 0.493 369 E N 2.543 122.691 120.200 -0.086 0.000 2.398 369 E HA 0.269 4.626 4.350 0.012 0.000 0.263 369 E C -0.340 176.286 176.600 0.043 0.000 1.046 369 E CA -0.279 56.063 56.400 -0.096 0.000 0.908 369 E CB 0.345 29.897 29.700 -0.247 0.000 0.963 369 E HN 0.412 nan 8.360 nan 0.000 0.431 370 S N 2.121 117.804 115.700 -0.028 0.000 2.584 370 S HA 0.018 4.495 4.470 0.012 0.000 0.270 370 S C 1.309 175.806 174.600 -0.172 0.000 1.346 370 S CA -0.599 57.558 58.200 -0.071 0.000 1.018 370 S CB 0.426 63.551 63.200 -0.124 0.000 0.899 370 S HN 0.509 nan 8.310 nan 0.000 0.542 371 L N 1.711 122.686 121.223 -0.413 0.000 2.551 371 L HA -0.184 4.163 4.340 0.012 0.000 0.230 371 L C 1.633 178.112 176.870 -0.651 0.000 1.163 371 L CA 0.218 54.642 54.840 -0.693 0.000 0.826 371 L CB -1.071 40.191 42.059 -1.330 0.000 0.943 371 L HN 0.612 nan 8.230 nan 0.000 0.452 372 N N 1.178 119.427 118.700 -0.751 0.000 1.086 372 N HA -0.290 4.457 4.740 0.012 0.000 0.148 372 N C 1.286 176.226 175.510 -0.950 0.000 0.278 372 N CA 2.423 54.681 53.050 -1.320 0.000 1.035 372 N CB -1.144 36.301 38.487 -1.737 0.000 1.587 372 N HN 0.423 nan 8.380 nan 0.000 0.467 373 G N 0.496 108.851 108.800 -0.741 0.000 3.690 373 G HA2 0.103 4.070 3.960 0.012 0.000 0.283 373 G HA3 0.103 4.070 3.960 0.012 0.000 0.283 373 G C 0.136 175.052 174.900 0.026 0.000 1.057 373 G CA -0.314 44.757 45.100 -0.049 0.000 0.821 373 G HN 0.528 nan 8.290 nan 0.000 0.526 374 N N 1.136 119.816 118.700 -0.033 0.000 2.411 374 N HA 0.072 4.820 4.740 0.012 0.000 0.265 374 N C -1.292 174.269 175.510 0.084 0.000 1.266 374 N CA -1.130 51.948 53.050 0.046 0.000 0.889 374 N CB 1.586 40.102 38.487 0.048 0.000 1.069 374 N HN -0.111 nan 8.380 nan 0.000 0.476 375 P HA -0.166 nan 4.420 nan 0.000 0.218 375 P C 1.069 178.397 177.300 0.046 0.000 1.146 375 P CA 0.648 63.782 63.100 0.057 0.000 0.813 375 P CB 0.204 31.931 31.700 0.045 0.000 0.778 376 L N -2.469 118.786 121.223 0.053 0.000 2.478 376 L HA 0.091 4.438 4.340 0.012 0.000 0.223 376 L C 1.872 178.781 176.870 0.065 0.000 1.140 376 L CA 1.099 55.962 54.840 0.037 0.000 0.842 376 L CB -0.929 41.145 42.059 0.025 0.000 0.953 376 L HN -0.111 nan 8.230 nan 0.000 0.452 377 F N -1.237 118.655 119.950 -0.097 0.000 2.187 377 F HA -0.140 4.394 4.527 0.012 0.000 0.295 377 F C 2.398 178.138 175.800 -0.100 0.000 1.091 377 F CA 1.157 59.087 58.000 -0.117 0.000 1.308 377 F CB 0.088 38.996 39.000 -0.153 0.000 1.030 377 F HN 0.008 nan 8.300 nan 0.000 0.487 378 S N 0.527 116.172 115.700 -0.092 0.000 2.359 378 S HA -0.282 4.196 4.470 0.012 0.000 0.224 378 S C 1.953 176.438 174.600 -0.193 0.000 1.035 378 S CA 1.705 59.798 58.200 -0.179 0.000 1.018 378 S CB -0.430 62.728 63.200 -0.069 0.000 0.876 378 S HN 0.342 nan 8.310 nan 0.000 0.448 379 K N 1.202 121.533 120.400 -0.114 0.000 2.103 379 K HA -0.096 4.231 4.320 0.012 0.000 0.207 379 K C 2.132 178.657 176.600 -0.125 0.000 1.048 379 K CA 1.205 57.438 56.287 -0.090 0.000 0.930 379 K CB -0.313 32.164 32.500 -0.038 0.000 0.716 379 K HN 0.312 nan 8.250 nan 0.000 0.444 380 A N 1.243 123.954 122.820 -0.182 0.000 1.898 380 A HA -0.100 4.227 4.320 0.012 0.000 0.216 380 A C 2.094 179.391 177.584 -0.479 0.000 1.181 380 A CA 1.198 53.098 52.037 -0.228 0.000 0.620 380 A CB -0.555 18.333 19.000 -0.187 0.000 0.819 380 A HN 0.301 nan 8.150 nan 0.000 0.442 381 L N -0.721 120.169 121.223 -0.555 0.000 1.994 381 L HA -0.219 4.128 4.340 0.012 0.000 0.208 381 L C 3.133 179.834 176.870 -0.280 0.000 1.071 381 L CA 1.250 55.820 54.840 -0.450 0.000 0.745 381 L CB -0.674 41.132 42.059 -0.422 0.000 0.892 381 L HN 0.438 nan 8.230 nan 0.000 0.431 382 A N -0.214 122.471 122.820 -0.225 0.000 1.902 382 A HA -0.289 4.038 4.320 0.012 0.000 0.217 382 A C 1.981 179.481 177.584 -0.140 0.000 1.181 382 A CA 2.141 54.071 52.037 -0.178 0.000 0.623 382 A CB -0.644 18.266 19.000 -0.150 0.000 0.818 382 A HN 0.443 nan 8.150 nan 0.000 0.443 383 D N -0.211 120.128 120.400 -0.103 0.000 2.117 383 D HA -0.112 4.535 4.640 0.012 0.000 0.197 383 D C 1.833 178.113 176.300 -0.032 0.000 0.987 383 D CA 1.158 55.176 54.000 0.029 0.000 0.829 383 D CB -0.222 40.677 40.800 0.165 0.000 0.961 383 D HN 0.423 nan 8.370 nan 0.000 0.460 384 L N -0.486 120.563 121.223 -0.291 0.000 2.017 384 L HA -0.146 4.201 4.340 0.012 0.000 0.208 384 L C 2.616 179.253 176.870 -0.388 0.000 1.073 384 L CA 0.610 55.192 54.840 -0.431 0.000 0.745 384 L CB -0.290 41.273 42.059 -0.826 0.000 0.894 384 L HN 0.003 nan 8.230 nan 0.000 0.432 385 V N -0.880 118.771 119.914 -0.439 0.000 2.295 385 V HA -0.368 3.759 4.120 0.012 0.000 0.246 385 V C 2.395 178.459 176.094 -0.050 0.000 1.049 385 V CA 2.064 64.173 62.300 -0.319 0.000 1.024 385 V CB -0.808 30.842 31.823 -0.289 0.000 0.648 385 V HN 0.543 nan 8.190 nan 0.000 0.447 386 H N 0.005 118.986 119.070 -0.148 0.000 2.290 386 H HA -0.171 4.392 4.556 0.012 0.000 0.298 386 H C 2.520 177.823 175.328 -0.042 0.000 1.087 386 H CA 1.657 57.655 56.048 -0.084 0.000 1.291 386 H CB 0.239 29.958 29.762 -0.073 0.000 1.369 386 H HN 0.435 nan 8.280 nan 0.000 0.492 387 S N -0.562 115.115 115.700 -0.039 0.000 2.368 387 S HA -0.214 4.263 4.470 0.012 0.000 0.225 387 S C 1.866 176.447 174.600 -0.031 0.000 1.030 387 S CA 1.400 59.548 58.200 -0.086 0.000 0.999 387 S CB -0.516 62.679 63.200 -0.009 0.000 0.844 387 S HN 0.577 nan 8.310 nan 0.000 0.459 388 H N 1.887 120.889 119.070 -0.114 0.000 2.289 388 H HA -0.046 4.517 4.556 0.012 0.000 0.296 388 H C 1.831 177.120 175.328 -0.065 0.000 1.091 388 H CA 2.000 57.985 56.048 -0.104 0.000 1.274 388 H CB -0.578 29.083 29.762 -0.169 0.000 1.364 388 H HN 0.361 nan 8.280 nan 0.000 0.490 389 I N 0.125 120.634 120.570 -0.102 0.000 2.179 389 I HA -0.315 3.862 4.170 0.012 0.000 0.242 389 I C 2.642 178.689 176.117 -0.116 0.000 1.088 389 I CA 1.530 62.754 61.300 -0.127 0.000 1.357 389 I CB -0.505 37.510 38.000 0.024 0.000 1.051 389 I HN 0.435 nan 8.210 nan 0.000 0.409 390 Q N 0.667 120.404 119.800 -0.105 0.000 2.014 390 Q HA -0.243 4.104 4.340 0.012 0.000 0.207 390 Q C 2.470 178.408 176.000 -0.103 0.000 0.993 390 Q CA 2.559 58.291 55.803 -0.119 0.000 0.850 390 Q CB -0.286 28.337 28.738 -0.190 0.000 0.916 390 Q HN 0.622 nan 8.270 nan 0.000 0.417 391 S N 0.365 116.004 115.700 -0.102 0.000 2.402 391 S HA -0.231 4.246 4.470 0.012 0.000 0.233 391 S C 0.885 175.432 174.600 -0.089 0.000 1.030 391 S CA 1.421 59.574 58.200 -0.077 0.000 1.003 391 S CB -0.213 62.961 63.200 -0.044 0.000 0.813 391 S HN 0.537 nan 8.310 nan 0.000 0.477 392 N N 0.582 119.195 118.700 -0.145 0.000 2.878 392 N HA -0.151 4.596 4.740 0.012 0.000 0.247 392 N C -0.798 174.640 175.510 -0.120 0.000 1.021 392 N CA 1.195 54.163 53.050 -0.138 0.000 0.873 392 N CB -1.611 36.829 38.487 -0.079 0.000 1.128 392 N HN 0.785 nan 8.380 nan 0.000 0.571 393 E N -0.128 120.001 120.200 -0.118 0.000 2.404 393 E HA 0.129 4.486 4.350 0.012 0.000 0.261 393 E C 1.053 177.666 176.600 0.021 0.000 1.074 393 E CA -0.040 56.350 56.400 -0.017 0.000 0.917 393 E CB 0.573 30.310 29.700 0.062 0.000 0.965 393 E HN 0.253 nan 8.360 nan 0.000 0.433 394 L N 0.964 122.250 121.223 0.105 0.000 2.515 394 L HA 0.183 4.530 4.340 0.012 0.000 0.223 394 L C 0.428 177.443 176.870 0.242 0.000 1.079 394 L CA 0.029 54.983 54.840 0.189 0.000 0.857 394 L CB 0.389 42.544 42.059 0.160 0.000 1.050 394 L HN 0.675 nan 8.230 nan 0.000 0.476 395 C N -3.774 115.628 119.300 0.170 0.000 3.253 395 C HA 0.463 4.930 4.460 0.012 0.000 0.342 395 C C 0.264 175.297 174.990 0.072 0.000 1.306 395 C CA -1.233 57.843 59.018 0.097 0.000 1.207 395 C CB 0.722 28.499 27.740 0.062 0.000 1.479 395 C HN 0.237 nan 8.230 nan 0.000 0.469 396 S N 0.862 116.585 115.700 0.039 0.000 2.580 396 S HA 0.245 4.722 4.470 0.012 0.000 0.266 396 S C 0.897 175.502 174.600 0.009 0.000 1.354 396 S CA 0.652 58.870 58.200 0.030 0.000 1.008 396 S CB 0.874 64.085 63.200 0.018 0.000 0.898 396 S HN 1.213 nan 8.310 nan 0.000 0.555 397 K N 0.546 120.952 120.400 0.010 0.000 2.211 397 K HA -0.031 4.296 4.320 0.012 0.000 0.203 397 K C 2.047 178.632 176.600 -0.025 0.000 1.050 397 K CA 1.367 57.655 56.287 0.001 0.000 0.945 397 K CB -0.319 32.184 32.500 0.006 0.000 0.732 397 K HN 0.612 nan 8.250 nan 0.000 0.451 398 Q N -0.157 119.614 119.800 -0.048 0.000 2.297 398 Q HA -0.069 4.278 4.340 0.012 0.000 0.204 398 Q C 1.826 177.732 176.000 -0.157 0.000 0.962 398 Q CA 0.762 56.508 55.803 -0.096 0.000 0.879 398 Q CB -0.123 28.542 28.738 -0.121 0.000 0.947 398 Q HN 0.279 nan 8.270 nan 0.000 0.462 399 L N 0.915 122.051 121.223 -0.146 0.000 2.240 399 L HA -0.075 4.272 4.340 0.012 0.000 0.211 399 L C 2.100 178.935 176.870 -0.058 0.000 1.106 399 L CA 1.618 56.366 54.840 -0.153 0.000 0.793 399 L CB -0.470 41.532 42.059 -0.096 0.000 0.927 399 L HN 0.238 nan 8.230 nan 0.000 0.446 400 T N -2.629 111.908 114.554 -0.028 0.000 3.155 400 T HA -0.010 4.347 4.350 0.012 0.000 0.264 400 T C 0.362 175.054 174.700 -0.014 0.000 1.160 400 T CA 0.155 62.255 62.100 -0.002 0.000 1.075 400 T CB -0.434 68.439 68.868 0.007 0.000 0.921 400 T HN 0.058 nan 8.240 nan 0.000 0.533 401 L N 1.123 122.324 121.223 -0.036 0.000 2.404 401 L HA 0.629 4.976 4.340 0.012 0.000 0.272 401 L C -0.558 176.290 176.870 -0.037 0.000 0.980 401 L CA -0.477 54.344 54.840 -0.032 0.000 0.836 401 L CB 2.182 44.222 42.059 -0.033 0.000 1.238 401 L HN 0.019 nan 8.230 nan 0.000 0.408 402 S N 2.234 117.924 115.700 -0.017 0.000 2.669 402 S HA 0.389 4.866 4.470 0.012 0.000 0.270 402 S C -0.204 174.394 174.600 -0.002 0.000 1.225 402 S CA -0.572 57.626 58.200 -0.004 0.000 0.991 402 S CB 0.811 64.012 63.200 0.002 0.000 0.987 402 S HN 0.800 nan 8.310 nan 0.000 0.552 403 C N 3.111 122.417 119.300 0.010 0.000 2.563 403 C HA 0.059 4.526 4.460 0.012 0.000 0.411 403 C C -0.739 174.249 174.990 -0.003 0.000 1.386 403 C CA -0.710 58.312 59.018 0.007 0.000 1.703 403 C CB -0.657 27.087 27.740 0.008 0.000 2.596 403 C HN 0.711 nan 8.230 nan 0.000 0.605 404 P HA -0.075 nan 4.420 nan 0.000 0.218 404 P C 0.561 177.855 177.300 -0.010 0.000 1.148 404 P CA 1.403 64.498 63.100 -0.008 0.000 0.822 404 P CB 0.079 31.774 31.700 -0.009 0.000 0.784 405 L N -1.755 119.460 121.223 -0.013 0.000 3.094 405 L HA 0.221 4.568 4.340 0.012 0.000 0.254 405 L C 0.269 177.129 176.870 -0.017 0.000 1.298 405 L CA -0.764 54.066 54.840 -0.016 0.000 1.050 405 L CB -0.046 42.000 42.059 -0.022 0.000 1.420 405 L HN -0.042 nan 8.230 nan 0.000 0.548 406 C N 1.813 121.106 119.300 -0.011 0.000 2.648 406 C HA 0.246 4.713 4.460 0.012 0.000 0.415 406 C C 1.340 176.323 174.990 -0.011 0.000 1.366 406 C CA -0.331 58.681 59.018 -0.010 0.000 1.756 406 C CB -0.118 27.621 27.740 -0.002 0.000 2.549 406 C HN 0.411 nan 8.230 nan 0.000 0.597 407 V N 4.452 124.358 119.914 -0.014 0.000 2.699 407 V HA 0.453 4.581 4.120 0.012 0.000 0.311 407 V C -0.216 175.872 176.094 -0.010 0.000 1.160 407 V CA -0.174 62.118 62.300 -0.012 0.000 1.313 407 V CB -0.507 31.306 31.823 -0.015 0.000 1.553 407 V HN 0.870 nan 8.190 nan 0.000 0.630 408 N N 2.295 120.991 118.700 -0.008 0.000 2.558 408 N HA 0.492 5.239 4.740 0.012 0.000 0.285 408 N C -2.195 173.311 175.510 -0.008 0.000 1.112 408 N CA -1.416 51.631 53.050 -0.005 0.000 0.857 408 N CB 2.890 41.375 38.487 -0.004 0.000 1.376 408 N HN 0.072 nan 8.380 nan 0.000 0.526 409 P HA -0.126 nan 4.420 nan 0.000 0.216 409 P C 1.388 178.669 177.300 -0.032 0.000 1.150 409 P CA 0.763 63.857 63.100 -0.010 0.000 0.843 409 P CB 0.571 32.273 31.700 0.004 0.000 0.787 410 V N -0.719 119.180 119.914 -0.024 0.000 2.332 410 V HA -0.316 3.811 4.120 0.012 0.000 0.248 410 V C 2.562 178.572 176.094 -0.140 0.000 1.055 410 V CA 1.883 64.142 62.300 -0.068 0.000 1.038 410 V CB -1.648 30.186 31.823 0.018 0.000 0.651 410 V HN 0.230 nan 8.190 nan 0.000 0.450 411 C N -0.171 119.093 119.300 -0.060 0.000 2.349 411 C HA -0.289 4.178 4.460 0.012 0.000 0.274 411 C C 2.977 177.930 174.990 -0.061 0.000 1.178 411 C CA 2.019 61.016 59.018 -0.035 0.000 1.769 411 C CB -1.224 26.515 27.740 -0.001 0.000 2.047 411 C HN 0.567 nan 8.230 nan 0.000 0.448 412 R N 0.518 120.979 120.500 -0.065 0.000 2.105 412 R HA -0.136 4.211 4.340 0.012 0.000 0.239 412 R C 2.044 178.276 176.300 -0.112 0.000 1.135 412 R CA 1.474 57.538 56.100 -0.060 0.000 0.967 412 R CB -0.327 29.948 30.300 -0.042 0.000 0.861 412 R HN 0.562 nan 8.270 nan 0.000 0.442 413 E N -0.281 119.776 120.200 -0.238 0.000 2.150 413 E HA -0.101 4.256 4.350 0.012 0.000 0.193 413 E C 1.823 178.101 176.600 -0.537 0.000 0.985 413 E CA 1.485 57.622 56.400 -0.438 0.000 0.814 413 E CB -0.153 29.091 29.700 -0.761 0.000 0.752 413 E HN 0.373 nan 8.360 nan 0.000 0.466 414 T N 1.254 115.547 114.554 -0.434 0.000 2.857 414 T HA -0.098 4.259 4.350 0.012 0.000 0.266 414 T C 1.837 176.641 174.700 0.174 0.000 1.048 414 T CA 1.115 63.141 62.100 -0.125 0.000 1.139 414 T CB 0.077 68.956 68.868 0.018 0.000 0.874 414 T HN 0.144 nan 8.240 nan 0.000 0.455 415 K N 1.300 121.759 120.400 0.098 0.000 1.991 415 K HA -0.143 4.184 4.320 0.012 0.000 0.212 415 K C 2.481 179.173 176.600 0.154 0.000 1.049 415 K CA 1.761 58.133 56.287 0.143 0.000 0.932 415 K CB -0.364 32.172 32.500 0.060 0.000 0.717 415 K HN 0.185 nan 8.250 nan 0.000 0.441 416 S N 0.842 116.589 115.700 0.078 0.000 2.368 416 S HA -0.199 4.278 4.470 0.012 0.000 0.226 416 S C 1.596 176.251 174.600 0.093 0.000 1.044 416 S CA 1.677 59.918 58.200 0.068 0.000 1.062 416 S CB -0.631 62.593 63.200 0.039 0.000 0.931 416 S HN 0.424 nan 8.310 nan 0.000 0.440 417 F N 1.517 121.427 119.950 -0.067 0.000 2.043 417 F HA -0.241 4.293 4.527 0.012 0.000 0.297 417 F C 1.824 177.482 175.800 -0.235 0.000 1.118 417 F CA 1.703 59.594 58.000 -0.182 0.000 1.202 417 F CB -0.613 38.215 39.000 -0.286 0.000 0.965 417 F HN 0.177 nan 8.300 nan 0.000 0.482 418 F N 0.041 120.074 119.950 0.138 0.000 2.163 418 F HA -0.128 4.406 4.527 0.011 0.000 0.297 418 F C 2.770 178.576 175.800 0.010 0.000 1.094 418 F CA 1.605 59.638 58.000 0.055 0.000 1.290 418 F CB -1.269 37.840 39.000 0.182 0.000 1.017 418 F HN 0.075 nan 8.300 nan 0.000 0.483 419 T N -3.880 110.787 114.554 0.189 0.000 3.035 419 T HA -0.064 4.293 4.350 0.012 0.000 0.268 419 T C 1.631 176.350 174.700 0.031 0.000 1.109 419 T CA 1.291 63.453 62.100 0.104 0.000 1.119 419 T CB -0.411 68.509 68.868 0.086 0.000 0.900 419 T HN 0.087 nan 8.240 nan 0.000 0.503 420 S N 0.844 116.533 115.700 -0.020 0.000 2.556 420 S HA 0.200 4.677 4.470 0.012 0.000 0.216 420 S C 0.614 175.146 174.600 -0.114 0.000 0.970 420 S CA -0.424 57.741 58.200 -0.059 0.000 0.912 420 S CB -0.029 63.137 63.200 -0.058 0.000 0.790 420 S HN 0.474 nan 8.310 nan 0.000 0.504 421 Q N 1.903 121.615 119.800 -0.146 0.000 2.395 421 Q HA 0.084 4.431 4.340 0.012 0.000 0.271 421 Q C 0.251 176.207 176.000 -0.075 0.000 1.026 421 Q CA 0.313 56.021 55.803 -0.159 0.000 0.900 421 Q CB 0.227 28.898 28.738 -0.112 0.000 1.266 421 Q HN 0.430 nan 8.270 nan 0.000 0.430 422 Q N 2.405 122.163 119.800 -0.071 0.000 2.274 422 Q HA 0.083 4.430 4.340 0.012 0.000 0.280 422 Q C -0.384 175.598 176.000 -0.030 0.000 1.047 422 Q CA -0.013 55.763 55.803 -0.044 0.000 0.907 422 Q CB 0.313 29.026 28.738 -0.041 0.000 1.171 422 Q HN 0.391 nan 8.270 nan 0.000 0.381 423 L N 0.000 121.208 121.223 -0.025 0.000 2.949 423 L HA 0.000 4.347 4.340 0.012 0.000 0.249 423 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 423 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502