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 2qd1_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 IAFTSDHIKT 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 0.000 176.284 176.300 -0.027 0.000 0.893 65 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 65 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 66 K N 4.233 124.619 120.400 -0.024 0.000 2.524 66 K HA 0.065 4.389 4.320 0.006 0.000 0.279 66 K C -2.333 174.248 176.600 -0.032 0.000 0.993 66 K CA -0.563 55.711 56.287 -0.023 0.000 1.030 66 K CB 0.220 32.709 32.500 -0.018 0.000 0.891 66 K HN 0.294 nan 8.250 nan 0.000 0.488 67 P HA -0.005 nan 4.420 nan 0.000 0.267 67 P C -0.174 177.104 177.300 -0.037 0.000 1.205 67 P CA -0.068 63.015 63.100 -0.028 0.000 0.765 67 P CB 1.033 32.737 31.700 0.006 0.000 0.828 68 K N 1.413 121.765 120.400 -0.080 0.000 2.240 68 K HA 0.116 4.440 4.320 0.006 0.000 0.202 68 K C -0.075 176.476 176.600 -0.082 0.000 1.053 68 K CA 0.728 56.961 56.287 -0.090 0.000 0.973 68 K CB 0.444 32.867 32.500 -0.129 0.000 0.924 68 K HN 0.333 nan 8.250 nan 0.000 0.477 69 T N 0.716 115.207 114.554 -0.105 0.000 2.786 69 T HA 0.451 4.805 4.350 0.006 0.000 0.283 69 T C -0.486 174.270 174.700 0.094 0.000 0.992 69 T CA -0.796 61.293 62.100 -0.019 0.000 0.954 69 T CB 1.589 70.465 68.868 0.014 0.000 0.934 69 T HN 0.287 nan 8.240 nan 0.000 0.440 70 G N 2.262 111.119 108.800 0.095 0.000 2.343 70 G HA2 0.615 4.579 3.960 0.006 0.000 0.319 70 G HA3 0.615 4.579 3.960 0.006 0.000 0.319 70 G C -0.759 174.265 174.900 0.206 0.000 1.126 70 G CA -0.525 44.723 45.100 0.248 0.000 0.889 70 G HN 0.614 nan 8.290 nan 0.000 0.457 71 I N 2.339 123.110 120.570 0.336 0.000 2.359 71 I HA 0.199 4.372 4.170 0.006 0.000 0.284 71 I C -0.331 176.020 176.117 0.391 0.000 1.018 71 I CA -0.655 60.831 61.300 0.310 0.000 1.173 71 I CB 1.748 39.925 38.000 0.296 0.000 1.326 71 I HN 0.272 nan 8.210 nan 0.000 0.462 72 L N 7.836 129.263 121.223 0.340 0.000 2.295 72 L HA 0.463 4.807 4.340 0.006 0.000 0.288 72 L C -0.263 176.800 176.870 0.321 0.000 1.079 72 L CA 0.116 55.160 54.840 0.341 0.000 0.830 72 L CB 0.206 42.468 42.059 0.338 0.000 1.200 72 L HN 0.492 nan 8.230 nan 0.000 0.438 73 M N 6.591 126.348 119.600 0.261 0.000 2.105 73 M HA 0.322 4.806 4.480 0.006 0.000 0.350 73 M C -0.791 175.607 176.300 0.163 0.000 1.308 73 M CA 0.061 55.458 55.300 0.162 0.000 1.108 73 M CB 0.547 33.200 32.600 0.088 0.000 1.622 73 M HN 0.438 nan 8.290 nan 0.000 0.468 74 L N 3.890 125.219 121.223 0.176 0.000 2.309 74 L HA 0.605 4.949 4.340 0.006 0.000 0.282 74 L C 0.075 177.017 176.870 0.121 0.000 1.036 74 L CA -0.522 54.436 54.840 0.197 0.000 0.806 74 L CB 1.040 43.246 42.059 0.245 0.000 1.220 74 L HN 0.703 nan 8.230 nan 0.000 0.429 75 N N 1.412 120.213 118.700 0.169 0.000 3.116 75 N HA 0.236 4.980 4.740 0.006 0.000 0.244 75 N C 0.055 175.615 175.510 0.083 0.000 1.485 75 N CA -0.626 52.386 53.050 -0.063 0.000 0.884 75 N CB 1.624 40.066 38.487 -0.074 0.000 1.415 75 N HN 0.625 nan 8.380 nan 0.000 0.524 76 M N 0.958 120.567 119.600 0.015 0.000 2.175 76 M HA 0.141 4.625 4.480 0.006 0.000 0.264 76 M C 0.721 176.944 176.300 -0.129 0.000 1.063 76 M CA 2.110 57.423 55.300 0.021 0.000 1.119 76 M CB -0.513 32.179 32.600 0.155 0.000 1.377 76 M HN 0.795 nan 8.290 nan 0.000 0.415 77 G N -0.906 107.538 108.800 -0.593 0.000 2.787 77 G HA2 0.112 4.076 3.960 0.006 0.000 0.685 77 G HA3 0.112 4.076 3.960 0.006 0.000 0.685 77 G C -0.367 174.165 174.900 -0.613 0.000 1.437 77 G CA -0.551 43.805 45.100 -1.240 0.000 0.872 77 G HN 0.885 nan 8.290 nan 0.000 0.566 78 G N 0.118 108.489 108.800 -0.715 0.000 2.690 78 G HA2 0.904 4.868 3.960 0.006 0.000 0.291 78 G HA3 0.904 4.868 3.960 0.006 0.000 0.291 78 G C -2.926 171.492 174.900 -0.802 0.000 1.403 78 G CA -0.422 44.141 45.100 -0.896 0.000 0.864 78 G HN 0.789 nan 8.290 nan 0.000 0.480 79 P HA 0.160 nan 4.420 nan 0.000 0.271 79 P C 0.137 177.132 177.300 -0.508 0.000 1.220 79 P CA 0.173 62.898 63.100 -0.626 0.000 0.768 79 P CB 1.898 33.235 31.700 -0.605 0.000 0.848 80 E N 1.194 121.234 120.200 -0.267 0.000 2.158 80 E HA -0.030 4.324 4.350 0.006 0.000 0.191 80 E C 0.850 177.346 176.600 -0.174 0.000 0.982 80 E CA 0.992 57.285 56.400 -0.179 0.000 0.823 80 E CB 0.046 29.704 29.700 -0.070 0.000 0.766 80 E HN 0.625 nan 8.360 nan 0.000 0.468 81 T N -3.232 111.222 114.554 -0.166 0.000 2.901 81 T HA 0.344 4.698 4.350 0.006 0.000 0.293 81 T C 0.931 175.554 174.700 -0.127 0.000 1.084 81 T CA -0.824 61.206 62.100 -0.116 0.000 1.008 81 T CB 1.190 70.025 68.868 -0.055 0.000 1.170 81 T HN -0.103 nan 8.240 nan 0.000 0.509 82 L N 0.682 121.867 121.223 -0.064 0.000 2.127 82 L HA 0.071 4.415 4.340 0.006 0.000 0.211 82 L C 2.825 179.694 176.870 -0.002 0.000 1.089 82 L CA 1.738 56.565 54.840 -0.021 0.000 0.757 82 L CB -1.005 41.066 42.059 0.018 0.000 0.899 82 L HN 1.012 nan 8.230 nan 0.000 0.434 83 G N -0.817 107.981 108.800 -0.004 0.000 2.625 83 G HA2 -0.177 3.787 3.960 0.006 0.000 0.214 83 G HA3 -0.177 3.787 3.960 0.006 0.000 0.214 83 G C 1.001 175.922 174.900 0.035 0.000 1.132 83 G CA 0.419 45.529 45.100 0.017 0.000 0.782 83 G HN 0.354 nan 8.290 nan 0.000 0.538 84 D N -0.283 120.123 120.400 0.009 0.000 2.379 84 D HA 0.074 4.717 4.640 0.006 0.000 0.208 84 D C 2.462 178.808 176.300 0.077 0.000 1.065 84 D CA -0.074 53.947 54.000 0.035 0.000 0.848 84 D CB 0.692 41.478 40.800 -0.023 0.000 0.949 84 D HN 0.162 nan 8.370 nan 0.000 0.509 85 V N 1.424 121.378 119.914 0.066 0.000 2.233 85 V HA -0.280 3.844 4.120 0.006 0.000 0.247 85 V C 2.474 178.709 176.094 0.235 0.000 1.050 85 V CA 1.688 64.081 62.300 0.155 0.000 1.010 85 V CB -0.642 31.271 31.823 0.150 0.000 0.637 85 V HN 0.382 nan 8.190 nan 0.000 0.444 86 H N 0.615 119.752 119.070 0.112 0.000 2.252 86 H HA -0.225 4.336 4.556 0.008 0.000 0.292 86 H C 2.194 177.582 175.328 0.100 0.000 1.082 86 H CA 2.503 58.605 56.048 0.090 0.000 1.229 86 H CB -0.366 29.427 29.762 0.052 0.000 1.353 86 H HN 0.422 nan 8.280 nan 0.000 0.488 87 D N -0.060 120.528 120.400 0.314 0.000 2.182 87 D HA -0.152 4.492 4.640 0.006 0.000 0.201 87 D C 2.130 178.515 176.300 0.141 0.000 0.986 87 D CA 0.821 54.957 54.000 0.227 0.000 0.847 87 D CB -0.786 40.143 40.800 0.216 0.000 0.942 87 D HN 0.349 nan 8.370 nan 0.000 0.467 88 F N 1.292 121.256 119.950 0.023 0.000 2.102 88 F HA -0.109 4.421 4.527 0.005 0.000 0.298 88 F C 2.053 177.812 175.800 -0.068 0.000 1.105 88 F CA 1.146 59.144 58.000 -0.002 0.000 1.239 88 F CB -0.475 38.523 39.000 -0.005 0.000 0.991 88 F HN -0.116 nan 8.300 nan 0.000 0.474 89 L N -0.394 120.722 121.223 -0.178 0.000 2.083 89 L HA -0.188 4.156 4.340 0.006 0.000 0.209 89 L C 2.423 179.192 176.870 -0.168 0.000 1.083 89 L CA 0.832 55.524 54.840 -0.247 0.000 0.752 89 L CB -0.783 41.283 42.059 0.012 0.000 0.899 89 L HN 0.299 nan 8.230 nan 0.000 0.433 90 L N 0.060 121.172 121.223 -0.185 0.000 1.994 90 L HA -0.196 4.147 4.340 0.006 0.000 0.208 90 L C 2.726 179.522 176.870 -0.124 0.000 1.071 90 L CA 1.736 56.504 54.840 -0.119 0.000 0.745 90 L CB -0.471 41.539 42.059 -0.080 0.000 0.892 90 L HN 0.065 nan 8.230 nan 0.000 0.431 91 R N -0.744 119.662 120.500 -0.157 0.000 2.091 91 R HA -0.200 4.144 4.340 0.006 0.000 0.238 91 R C 2.352 178.378 176.300 -0.457 0.000 1.136 91 R CA 1.957 57.965 56.100 -0.154 0.000 0.959 91 R CB -0.725 29.575 30.300 -0.001 0.000 0.856 91 R HN 0.445 nan 8.270 nan 0.000 0.437 92 L N -0.152 120.509 121.223 -0.937 0.000 1.994 92 L HA -0.156 4.188 4.340 0.006 0.000 0.208 92 L C 1.669 178.021 176.870 -0.863 0.000 1.071 92 L CA 1.564 55.497 54.840 -1.510 0.000 0.745 92 L CB -0.146 40.932 42.059 -1.636 0.000 0.892 92 L HN 0.096 nan 8.230 nan 0.000 0.431 93 F N -0.686 119.012 119.950 -0.420 0.000 2.748 93 F HA -0.053 4.478 4.527 0.006 0.000 0.299 93 F C 1.946 177.653 175.800 -0.156 0.000 1.154 93 F CA 0.463 58.324 58.000 -0.232 0.000 1.446 93 F CB -0.043 38.856 39.000 -0.168 0.000 1.112 93 F HN 0.059 nan 8.300 nan 0.000 0.584 94 L N -0.934 120.268 121.223 -0.034 0.000 2.375 94 L HA -0.019 4.325 4.340 0.006 0.000 0.215 94 L C 0.512 177.375 176.870 -0.013 0.000 1.108 94 L CA 0.179 55.017 54.840 -0.003 0.000 0.830 94 L CB -0.205 41.853 42.059 -0.002 0.000 0.959 94 L HN -0.130 nan 8.230 nan 0.000 0.457 95 D N 0.799 121.165 120.400 -0.057 0.000 2.346 95 D HA -0.063 4.581 4.640 0.006 0.000 0.267 95 D C 1.343 177.639 176.300 -0.006 0.000 1.320 95 D CA 0.290 54.295 54.000 0.009 0.000 0.951 95 D CB 0.678 41.542 40.800 0.107 0.000 1.079 95 D HN -0.018 nan 8.370 nan 0.000 0.509 96 R N 2.837 123.342 120.500 0.007 0.000 2.193 96 R HA -0.132 4.212 4.340 0.006 0.000 0.229 96 R C 0.515 176.806 176.300 -0.015 0.000 1.110 96 R CA 1.095 57.194 56.100 -0.002 0.000 0.988 96 R CB 0.283 30.587 30.300 0.006 0.000 0.871 96 R HN 0.383 nan 8.270 nan 0.000 0.458 97 D N 0.396 120.792 120.400 -0.006 0.000 2.224 97 D HA -0.133 4.511 4.640 0.006 0.000 0.205 97 D C 1.677 177.941 176.300 -0.059 0.000 0.965 97 D CA 0.557 54.542 54.000 -0.025 0.000 0.852 97 D CB -0.004 40.790 40.800 -0.010 0.000 0.947 97 D HN 0.186 nan 8.370 nan 0.000 0.494 98 L N -0.133 121.062 121.223 -0.046 0.000 2.007 98 L HA 0.097 4.441 4.340 0.006 0.000 0.205 98 L C 0.714 177.510 176.870 -0.123 0.000 1.073 98 L CA 1.304 56.093 54.840 -0.085 0.000 0.744 98 L CB -0.039 41.980 42.059 -0.067 0.000 0.898 98 L HN 0.064 nan 8.230 nan 0.000 0.435 99 M N -2.504 117.038 119.600 -0.097 0.000 2.490 99 M HA 0.363 4.847 4.480 0.006 0.000 0.286 99 M C -1.151 175.119 176.300 -0.050 0.000 1.185 99 M CA -0.505 54.735 55.300 -0.100 0.000 0.912 99 M CB 1.373 33.908 32.600 -0.107 0.000 1.744 99 M HN -0.220 nan 8.290 nan 0.000 0.494 100 T N 3.138 117.662 114.554 -0.050 0.000 2.909 100 T HA 0.765 5.119 4.350 0.006 0.000 0.286 100 T C -1.039 173.663 174.700 0.003 0.000 1.002 100 T CA -0.363 61.724 62.100 -0.021 0.000 1.074 100 T CB 1.052 69.902 68.868 -0.030 0.000 0.984 100 T HN 0.491 nan 8.240 nan 0.000 0.495 101 L N 3.982 125.216 121.223 0.019 0.000 2.434 101 L HA 0.525 4.869 4.340 0.006 0.000 0.260 101 L C -2.265 174.617 176.870 0.019 0.000 0.983 101 L CA -2.114 52.746 54.840 0.032 0.000 0.820 101 L CB 2.203 44.300 42.059 0.063 0.000 1.361 101 L HN 0.402 nan 8.230 nan 0.000 0.410 102 P HA 0.258 nan 4.420 nan 0.000 0.271 102 P C 0.457 177.759 177.300 0.004 0.000 1.218 102 P CA -0.233 62.870 63.100 0.004 0.000 0.780 102 P CB 0.556 32.255 31.700 -0.001 0.000 0.901 103 I N -2.169 118.401 120.570 0.000 0.000 5.115 103 I HA -0.326 3.848 4.170 0.006 0.000 0.126 103 I C 1.041 177.163 176.117 0.009 0.000 1.316 103 I CA 0.658 61.958 61.300 -0.000 0.000 2.641 103 I CB -1.910 36.082 38.000 -0.012 0.000 2.272 103 I HN 0.428 nan 8.210 nan 0.000 0.321 104 Q N 1.902 121.712 119.800 0.018 0.000 2.181 104 Q HA -0.195 4.149 4.340 0.006 0.000 0.205 104 Q C 1.825 177.845 176.000 0.032 0.000 0.980 104 Q CA 2.229 58.051 55.803 0.031 0.000 0.862 104 Q CB 0.032 28.790 28.738 0.033 0.000 0.905 104 Q HN 0.823 nan 8.270 nan 0.000 0.429 105 N N 0.055 118.770 118.700 0.025 0.000 2.289 105 N HA -0.122 4.622 4.740 0.006 0.000 0.184 105 N C 1.029 176.557 175.510 0.030 0.000 1.016 105 N CA 1.142 54.208 53.050 0.026 0.000 0.872 105 N CB 0.106 38.606 38.487 0.021 0.000 0.973 105 N HN 0.293 nan 8.380 nan 0.000 0.433 106 K N -0.113 120.301 120.400 0.024 0.000 2.365 106 K HA 0.223 4.547 4.320 0.006 0.000 0.195 106 K C 1.872 178.496 176.600 0.040 0.000 1.079 106 K CA -0.127 56.175 56.287 0.026 0.000 0.979 106 K CB 0.416 32.918 32.500 0.004 0.000 0.929 106 K HN 0.022 nan 8.250 nan 0.000 0.523 107 L N 0.946 122.189 121.223 0.033 0.000 2.156 107 L HA -0.065 4.279 4.340 0.006 0.000 0.208 107 L C 2.389 179.302 176.870 0.071 0.000 1.095 107 L CA 0.698 55.572 54.840 0.056 0.000 0.770 107 L CB -0.259 41.818 42.059 0.030 0.000 0.914 107 L HN 0.150 nan 8.230 nan 0.000 0.439 108 A N 0.850 123.697 122.820 0.046 0.000 1.883 108 A HA -0.147 4.177 4.320 0.006 0.000 0.217 108 A C -0.248 177.328 177.584 -0.013 0.000 1.186 108 A CA 1.663 53.716 52.037 0.026 0.000 0.624 108 A CB -1.800 17.241 19.000 0.068 0.000 0.822 108 A HN 0.298 nan 8.150 nan 0.000 0.444 109 P HA -0.126 nan 4.420 nan 0.000 0.218 109 P C 1.386 178.715 177.300 0.049 0.000 1.149 109 P CA 0.912 64.040 63.100 0.046 0.000 0.817 109 P CB -0.107 31.646 31.700 0.088 0.000 0.785 110 F N 0.269 120.179 119.950 -0.066 0.000 2.084 110 F HA -0.123 4.407 4.527 0.005 0.000 0.296 110 F C 2.020 177.737 175.800 -0.138 0.000 1.111 110 F CA 1.385 59.340 58.000 -0.074 0.000 1.224 110 F CB -0.870 38.088 39.000 -0.070 0.000 0.991 110 F HN -0.260 nan 8.300 nan 0.000 0.471 111 I N 0.482 120.896 120.570 -0.259 0.000 2.163 111 I HA -0.345 3.829 4.170 0.006 0.000 0.243 111 I C 2.733 178.541 176.117 -0.514 0.000 1.085 111 I CA 1.332 62.315 61.300 -0.530 0.000 1.347 111 I CB -1.136 36.373 38.000 -0.819 0.000 1.044 111 I HN 0.257 nan 8.210 nan 0.000 0.408 112 A N 0.795 123.381 122.820 -0.390 0.000 1.892 112 A HA -0.309 4.015 4.320 0.006 0.000 0.218 112 A C 2.286 179.704 177.584 -0.277 0.000 1.188 112 A CA 2.356 54.194 52.037 -0.332 0.000 0.631 112 A CB -0.530 18.219 19.000 -0.419 0.000 0.822 112 A HN 0.281 nan 8.150 nan 0.000 0.447 113 K N -0.236 120.054 120.400 -0.182 0.000 2.057 113 K HA -0.069 4.255 4.320 0.006 0.000 0.206 113 K C 2.141 178.656 176.600 -0.142 0.000 1.050 113 K CA 1.349 57.617 56.287 -0.033 0.000 0.935 113 K CB -0.215 32.284 32.500 -0.001 0.000 0.715 113 K HN 0.379 nan 8.250 nan 0.000 0.439 114 R N -0.069 120.232 120.500 -0.332 0.000 2.075 114 R HA -0.048 4.296 4.340 0.006 0.000 0.232 114 R C 2.453 178.633 176.300 -0.200 0.000 1.126 114 R CA 1.373 57.276 56.100 -0.327 0.000 0.963 114 R CB -0.429 29.538 30.300 -0.555 0.000 0.858 114 R HN 0.255 nan 8.270 nan 0.000 0.435 115 R N 0.424 120.804 120.500 -0.199 0.000 2.153 115 R HA -0.022 4.322 4.340 0.006 0.000 0.218 115 R C 1.750 178.029 176.300 -0.034 0.000 1.072 115 R CA 1.043 57.077 56.100 -0.109 0.000 0.990 115 R CB 0.017 30.254 30.300 -0.105 0.000 0.889 115 R HN 0.067 nan 8.270 nan 0.000 0.452 116 T N 1.517 116.061 114.554 -0.017 0.000 2.653 116 T HA -0.120 4.234 4.350 0.006 0.000 0.268 116 T C -1.208 173.518 174.700 0.044 0.000 1.035 116 T CA 1.703 63.833 62.100 0.051 0.000 1.154 116 T CB -0.808 68.129 68.868 0.115 0.000 0.862 116 T HN 0.302 nan 8.240 nan 0.000 0.441 117 P HA -0.127 nan 4.420 nan 0.000 0.215 117 P C 1.489 178.783 177.300 -0.010 0.000 1.157 117 P CA 1.438 64.541 63.100 0.005 0.000 0.868 117 P CB -0.101 31.593 31.700 -0.009 0.000 0.788 118 K N -0.851 119.532 120.400 -0.028 0.000 2.217 118 K HA -0.043 4.281 4.320 0.006 0.000 0.202 118 K C 1.781 178.324 176.600 -0.095 0.000 1.051 118 K CA 1.278 57.531 56.287 -0.058 0.000 0.952 118 K CB -0.694 31.771 32.500 -0.058 0.000 0.736 118 K HN -0.004 nan 8.250 nan 0.000 0.453 119 I N 2.188 122.731 120.570 -0.045 0.000 2.353 119 I HA -0.150 4.024 4.170 0.006 0.000 0.248 119 I C 2.385 178.520 176.117 0.029 0.000 1.119 119 I CA 1.287 62.560 61.300 -0.045 0.000 1.417 119 I CB -1.165 36.889 38.000 0.091 0.000 1.078 119 I HN 0.347 nan 8.210 nan 0.000 0.421 120 Q N 0.364 120.211 119.800 0.079 0.000 2.096 120 Q HA -0.270 4.074 4.340 0.006 0.000 0.204 120 Q C 2.111 178.138 176.000 0.044 0.000 0.982 120 Q CA 1.880 57.749 55.803 0.109 0.000 0.850 120 Q CB -0.100 28.680 28.738 0.070 0.000 0.901 120 Q HN 0.406 nan 8.270 nan 0.000 0.422 121 E N 0.943 121.124 120.200 -0.031 0.000 2.077 121 E HA -0.204 4.149 4.350 0.006 0.000 0.193 121 E C 1.834 178.340 176.600 -0.157 0.000 0.989 121 E CA 1.428 57.790 56.400 -0.064 0.000 0.800 121 E CB 0.050 29.710 29.700 -0.066 0.000 0.746 121 E HN 0.307 nan 8.360 nan 0.000 0.452 122 Q N -1.058 118.535 119.800 -0.345 0.000 2.084 122 Q HA -0.178 4.166 4.340 0.006 0.000 0.202 122 Q C 1.992 177.724 176.000 -0.446 0.000 0.978 122 Q CA 1.687 57.044 55.803 -0.745 0.000 0.844 122 Q CB -0.268 27.800 28.738 -1.117 0.000 0.898 122 Q HN 0.476 nan 8.270 nan 0.000 0.426 123 Y N 0.203 120.398 120.300 -0.175 0.000 2.293 123 Y HA -0.186 4.367 4.550 0.006 0.000 0.291 123 Y C 2.558 178.433 175.900 -0.043 0.000 1.137 123 Y CA 1.019 59.069 58.100 -0.084 0.000 1.202 123 Y CB 0.048 38.466 38.460 -0.070 0.000 0.990 123 Y HN 0.038 nan 8.280 nan 0.000 0.537 124 R N 0.438 120.993 120.500 0.092 0.000 2.115 124 R HA -0.126 4.218 4.340 0.006 0.000 0.230 124 R C 1.968 178.301 176.300 0.056 0.000 1.111 124 R CA 0.838 56.976 56.100 0.063 0.000 0.976 124 R CB 0.047 30.370 30.300 0.037 0.000 0.870 124 R HN 0.125 nan 8.270 nan 0.000 0.445 125 R N 0.851 121.379 120.500 0.047 0.000 2.189 125 R HA -0.066 4.278 4.340 0.006 0.000 0.223 125 R C 1.843 178.206 176.300 0.105 0.000 1.092 125 R CA 1.046 57.202 56.100 0.093 0.000 0.989 125 R CB -0.256 30.157 30.300 0.188 0.000 0.876 125 R HN 0.488 nan 8.270 nan 0.000 0.457 126 I N -3.974 116.659 120.570 0.105 0.000 3.889 126 I HA 0.431 4.605 4.170 0.006 0.000 0.332 126 I C 0.655 176.830 176.117 0.097 0.000 1.493 126 I CA 0.349 61.712 61.300 0.105 0.000 1.158 126 I CB 0.681 38.752 38.000 0.119 0.000 1.117 126 I HN 0.112 nan 8.210 nan 0.000 0.411 127 G N 1.030 109.878 108.800 0.080 0.000 2.255 127 G HA2 -0.084 3.880 3.960 0.006 0.000 0.196 127 G HA3 -0.084 3.880 3.960 0.006 0.000 0.196 127 G C 0.927 175.860 174.900 0.055 0.000 0.998 127 G CA -0.421 44.715 45.100 0.061 0.000 0.656 127 G HN 1.356 nan 8.290 nan 0.000 0.490 128 G N -1.191 107.657 108.800 0.080 0.000 2.159 128 G HA2 0.544 4.508 3.960 0.006 0.000 0.170 128 G HA3 0.544 4.508 3.960 0.006 0.000 0.170 128 G C 1.315 176.230 174.900 0.026 0.000 1.007 128 G CA 0.803 45.936 45.100 0.056 0.000 0.672 128 G HN 2.694 nan 8.290 nan 0.000 0.507 129 G N -1.392 107.451 108.800 0.070 0.000 2.337 129 G HA2 0.560 4.524 3.960 0.006 0.000 0.298 129 G HA3 0.560 4.524 3.960 0.006 0.000 0.298 129 G C -0.480 174.419 174.900 -0.000 0.000 1.335 129 G CA 0.490 45.514 45.100 -0.126 0.000 0.875 129 G HN 1.646 nan 8.290 nan 0.000 0.579 130 S N 0.427 116.008 115.700 -0.198 0.000 2.545 130 S HA 0.640 5.114 4.470 0.006 0.000 0.275 130 S C -1.126 173.484 174.600 0.017 0.000 1.299 130 S CA -0.644 57.566 58.200 0.017 0.000 1.048 130 S CB 1.370 64.515 63.200 -0.092 0.000 0.938 130 S HN 0.529 nan 8.310 nan 0.000 0.496 131 P HA 0.197 nan 4.420 nan 0.000 0.266 131 P C 1.345 178.748 177.300 0.172 0.000 1.381 131 P CA -0.154 62.998 63.100 0.087 0.000 0.940 131 P CB -0.022 31.762 31.700 0.141 0.000 1.435 132 I N 0.570 121.242 120.570 0.171 0.000 2.248 132 I HA -0.269 3.905 4.170 0.006 0.000 0.248 132 I C 2.339 178.621 176.117 0.275 0.000 1.107 132 I CA 1.561 62.983 61.300 0.203 0.000 1.373 132 I CB 0.030 38.003 38.000 -0.045 0.000 1.055 132 I HN -0.094 nan 8.210 nan 0.000 0.418 133 K N 1.179 121.735 120.400 0.260 0.000 2.026 133 K HA -0.221 4.102 4.320 0.006 0.000 0.208 133 K C 2.146 178.842 176.600 0.159 0.000 1.048 133 K CA 2.313 58.814 56.287 0.356 0.000 0.929 133 K CB -0.322 32.347 32.500 0.282 0.000 0.713 133 K HN 0.607 nan 8.250 nan 0.000 0.439 134 I N -2.605 117.967 120.570 0.003 0.000 2.286 134 I HA -0.186 3.988 4.170 0.006 0.000 0.248 134 I C 1.676 177.692 176.117 -0.168 0.000 1.115 134 I CA 1.223 62.428 61.300 -0.158 0.000 1.392 134 I CB -0.648 37.136 38.000 -0.359 0.000 1.065 134 I HN 0.222 nan 8.210 nan 0.000 0.418 135 W N 1.860 123.197 121.300 0.061 0.000 2.418 135 W HA -0.065 4.600 4.660 0.009 0.000 0.292 135 W C 2.778 179.330 176.519 0.055 0.000 1.213 135 W CA 1.200 58.573 57.345 0.048 0.000 1.283 135 W CB -0.501 28.983 29.460 0.040 0.000 1.119 135 W HN -0.000 nan 8.180 nan 0.000 0.542 136 T N -0.333 114.405 114.554 0.305 0.000 2.788 136 T HA -0.190 4.164 4.350 0.006 0.000 0.268 136 T C 1.808 176.511 174.700 0.006 0.000 1.044 136 T CA 1.817 64.036 62.100 0.198 0.000 1.139 136 T CB -0.478 68.566 68.868 0.294 0.000 0.867 136 T HN 0.006 nan 8.240 nan 0.000 0.454 137 S N 1.103 116.809 115.700 0.010 0.000 2.355 137 S HA -0.046 4.428 4.470 0.006 0.000 0.222 137 S C 2.062 176.569 174.600 -0.155 0.000 1.031 137 S CA 0.932 59.078 58.200 -0.090 0.000 0.993 137 S CB -0.176 63.049 63.200 0.041 0.000 0.859 137 S HN 0.485 nan 8.310 nan 0.000 0.453 138 K N 1.039 121.419 120.400 -0.033 0.000 2.103 138 K HA -0.150 4.174 4.320 0.006 0.000 0.207 138 K C 2.407 179.005 176.600 -0.004 0.000 1.048 138 K CA 1.381 57.671 56.287 0.005 0.000 0.930 138 K CB -0.190 32.368 32.500 0.098 0.000 0.716 138 K HN 0.459 nan 8.250 nan 0.000 0.444 139 Q N -0.618 119.195 119.800 0.021 0.000 2.123 139 Q HA -0.065 4.279 4.340 0.006 0.000 0.199 139 Q C 2.285 178.162 176.000 -0.205 0.000 0.966 139 Q CA 1.236 57.040 55.803 0.002 0.000 0.845 139 Q CB -0.114 28.718 28.738 0.156 0.000 0.907 139 Q HN 0.422 nan 8.270 nan 0.000 0.439 140 G N 1.529 110.059 108.800 -0.449 0.000 2.414 140 G HA2 -0.264 3.700 3.960 0.006 0.000 0.215 140 G HA3 -0.264 3.700 3.960 0.006 0.000 0.215 140 G C 1.123 175.676 174.900 -0.578 0.000 1.188 140 G CA 0.693 45.300 45.100 -0.821 0.000 0.783 140 G HN 0.308 nan 8.290 nan 0.000 0.537 141 E N 0.309 120.225 120.200 -0.473 0.000 2.085 141 E HA -0.082 4.272 4.350 0.006 0.000 0.194 141 E C 2.740 179.310 176.600 -0.049 0.000 0.994 141 E CA 0.715 57.072 56.400 -0.072 0.000 0.801 141 E CB -0.369 29.337 29.700 0.008 0.000 0.743 141 E HN 0.400 nan 8.360 nan 0.000 0.453 142 G N 1.486 110.240 108.800 -0.076 0.000 2.408 142 G HA2 -0.269 3.695 3.960 0.006 0.000 0.217 142 G HA3 -0.269 3.695 3.960 0.006 0.000 0.217 142 G C 1.539 176.399 174.900 -0.067 0.000 1.150 142 G CA 0.737 45.809 45.100 -0.047 0.000 0.776 142 G HN 0.133 nan 8.290 nan 0.000 0.542 143 M N 0.397 119.933 119.600 -0.106 0.000 2.086 143 M HA -0.058 4.426 4.480 0.006 0.000 0.261 143 M C 2.511 178.764 176.300 -0.078 0.000 1.067 143 M CA 1.354 56.587 55.300 -0.110 0.000 1.116 143 M CB -0.142 32.384 32.600 -0.125 0.000 1.348 143 M HN 0.090 nan 8.290 nan 0.000 0.407 144 V N 1.280 121.182 119.914 -0.021 0.000 2.287 144 V HA -0.315 3.808 4.120 0.006 0.000 0.248 144 V C 2.259 178.356 176.094 0.005 0.000 1.053 144 V CA 2.074 64.391 62.300 0.030 0.000 1.027 144 V CB -0.881 31.018 31.823 0.128 0.000 0.646 144 V HN 0.510 nan 8.190 nan 0.000 0.447 145 K N -0.174 120.227 120.400 0.001 0.000 2.032 145 K HA -0.172 4.152 4.320 0.006 0.000 0.209 145 K C 2.090 178.676 176.600 -0.025 0.000 1.048 145 K CA 1.547 57.833 56.287 -0.001 0.000 0.927 145 K CB -0.377 32.122 32.500 -0.001 0.000 0.712 145 K HN 0.372 nan 8.250 nan 0.000 0.441 146 L N 0.828 122.020 121.223 -0.052 0.000 2.156 146 L HA -0.134 4.209 4.340 0.006 0.000 0.208 146 L C 2.346 179.142 176.870 -0.124 0.000 1.095 146 L CA 0.698 55.496 54.840 -0.071 0.000 0.770 146 L CB -0.321 41.696 42.059 -0.071 0.000 0.914 146 L HN 0.179 nan 8.230 nan 0.000 0.439 147 L N -0.449 120.658 121.223 -0.193 0.000 2.027 147 L HA -0.213 4.131 4.340 0.006 0.000 0.206 147 L C 2.147 178.869 176.870 -0.248 0.000 1.074 147 L CA 1.091 55.686 54.840 -0.408 0.000 0.745 147 L CB -0.556 41.033 42.059 -0.784 0.000 0.898 147 L HN 0.253 nan 8.230 nan 0.000 0.433 148 D N -0.309 120.096 120.400 0.008 0.000 2.221 148 D HA -0.171 4.473 4.640 0.006 0.000 0.204 148 D C 2.143 178.474 176.300 0.051 0.000 0.982 148 D CA 0.962 55.060 54.000 0.164 0.000 0.857 148 D CB 0.068 40.941 40.800 0.121 0.000 0.934 148 D HN 0.339 nan 8.370 nan 0.000 0.475 149 E N -0.119 120.071 120.200 -0.015 0.000 2.075 149 E HA 0.059 4.413 4.350 0.006 0.000 0.190 149 E C 2.538 179.097 176.600 -0.069 0.000 0.969 149 E CA 0.002 56.385 56.400 -0.029 0.000 0.815 149 E CB -0.265 29.419 29.700 -0.026 0.000 0.776 149 E HN 0.299 nan 8.360 nan 0.000 0.457 150 L N 0.559 121.699 121.223 -0.138 0.000 2.046 150 L HA -0.051 4.293 4.340 0.006 0.000 0.208 150 L C 1.465 178.087 176.870 -0.414 0.000 1.077 150 L CA 0.846 55.530 54.840 -0.259 0.000 0.747 150 L CB -0.007 41.850 42.059 -0.337 0.000 0.896 150 L HN -0.082 nan 8.230 nan 0.000 0.432 151 S N -1.082 114.425 115.700 -0.322 0.000 2.269 151 S HA 0.300 4.774 4.470 0.006 0.000 0.194 151 S C -1.808 172.810 174.600 0.030 0.000 1.547 151 S CA -1.501 56.587 58.200 -0.186 0.000 1.186 151 S CB 0.726 63.833 63.200 -0.156 0.000 1.069 151 S HN -0.124 nan 8.310 nan 0.000 0.473 152 P HA -0.072 nan 4.420 nan 0.000 0.215 152 P C 1.244 178.543 177.300 -0.002 0.000 1.153 152 P CA 0.928 64.034 63.100 0.010 0.000 0.853 152 P CB 0.138 31.838 31.700 0.000 0.000 0.788 153 N N -0.909 117.793 118.700 0.003 0.000 2.205 153 N HA -0.095 4.649 4.740 0.006 0.000 0.186 153 N C 1.090 176.583 175.510 -0.030 0.000 1.015 153 N CA 1.741 54.787 53.050 -0.006 0.000 0.862 153 N CB -1.185 37.307 38.487 0.009 0.000 0.986 153 N HN 0.285 nan 8.380 nan 0.000 0.429 154 T N -0.907 113.632 114.554 -0.024 0.000 3.473 154 T HA 0.593 4.947 4.350 0.006 0.000 0.247 154 T C 0.891 175.391 174.700 -0.334 0.000 1.010 154 T CA 0.205 62.243 62.100 -0.104 0.000 0.940 154 T CB -0.452 68.455 68.868 0.065 0.000 1.068 154 T HN 0.374 nan 8.240 nan 0.000 0.604 155 A N 2.574 125.274 122.820 -0.201 0.000 5.835 155 A HA -0.135 4.189 4.320 0.006 0.000 0.405 155 A C -1.920 175.472 177.584 -0.320 0.000 1.759 155 A CA 0.248 52.169 52.037 -0.194 0.000 1.132 155 A CB -2.014 16.899 19.000 -0.145 0.000 1.382 155 A HN 0.555 nan 8.150 nan 0.000 0.498 156 P HA 0.416 nan 4.420 nan 0.000 0.275 156 P C -0.791 176.347 177.300 -0.270 0.000 1.227 156 P CA 0.389 63.391 63.100 -0.164 0.000 0.781 156 P CB 0.413 32.071 31.700 -0.069 0.000 0.906 157 H N 0.448 119.516 119.070 -0.003 0.000 2.544 157 H HA 0.638 5.198 4.556 0.007 0.000 0.342 157 H C 0.320 175.650 175.328 0.004 0.000 1.185 157 H CA -0.428 55.628 56.048 0.015 0.000 1.264 157 H CB 1.410 31.186 29.762 0.023 0.000 1.607 157 H HN 0.325 nan 8.280 nan 0.000 0.550 158 K N 1.409 121.888 120.400 0.133 0.000 2.525 158 K HA 0.237 4.560 4.320 0.006 0.000 0.254 158 K C -1.596 174.973 176.600 -0.052 0.000 0.934 158 K CA -0.865 55.386 56.287 -0.061 0.000 0.802 158 K CB 1.369 33.738 32.500 -0.218 0.000 1.295 158 K HN 0.659 nan 8.250 nan 0.000 0.433 159 Y N 1.198 121.392 120.300 -0.178 0.000 2.419 159 Y HA 0.604 5.158 4.550 0.007 0.000 0.328 159 Y C -1.543 174.189 175.900 -0.280 0.000 1.162 159 Y CA -0.758 57.296 58.100 -0.076 0.000 1.174 159 Y CB 0.795 39.237 38.460 -0.030 0.000 1.228 159 Y HN 0.370 nan 8.280 nan 0.000 0.473 160 Y N 3.150 123.499 120.300 0.081 0.000 2.442 160 Y HA 0.526 5.079 4.550 0.006 0.000 0.344 160 Y C -0.529 175.416 175.900 0.076 0.000 0.976 160 Y CA -1.380 56.703 58.100 -0.027 0.000 1.040 160 Y CB 1.783 40.232 38.460 -0.019 0.000 1.228 160 Y HN 0.576 nan 8.280 nan 0.000 0.451 161 I N 2.627 123.262 120.570 0.108 0.000 2.342 161 I HA 0.427 4.601 4.170 0.006 0.000 0.291 161 I C 0.527 176.557 176.117 -0.144 0.000 1.010 161 I CA -0.233 61.014 61.300 -0.088 0.000 1.308 161 I CB 1.047 38.837 38.000 -0.349 0.000 1.400 161 I HN 0.891 nan 8.210 nan 0.000 0.488 162 G N 7.216 115.969 108.800 -0.079 0.000 3.302 162 G HA2 0.454 4.418 3.960 0.006 0.000 0.338 162 G HA3 0.454 4.418 3.960 0.006 0.000 0.338 162 G C -0.560 174.411 174.900 0.120 0.000 1.405 162 G CA -0.322 44.783 45.100 0.008 0.000 1.090 162 G HN 0.429 nan 8.290 nan 0.000 0.482 163 F N 0.714 120.683 119.950 0.032 0.000 2.399 163 F HA 0.287 4.818 4.527 0.007 0.000 0.342 163 F C 1.717 177.475 175.800 -0.071 0.000 1.106 163 F CA -1.182 56.816 58.000 -0.003 0.000 1.196 163 F CB 1.990 41.001 39.000 0.020 0.000 1.163 163 F HN 0.396 nan 8.300 nan 0.000 0.547 164 R N 1.673 122.181 120.500 0.013 0.000 2.093 164 R HA -0.067 4.277 4.340 0.006 0.000 0.224 164 R C 0.512 176.553 176.300 -0.432 0.000 1.101 164 R CA 1.719 57.608 56.100 -0.352 0.000 0.979 164 R CB -0.237 29.612 30.300 -0.753 0.000 0.877 164 R HN 0.717 nan 8.270 nan 0.000 0.441 165 Y N -1.050 119.343 120.300 0.155 0.000 2.588 165 Y HA 0.308 4.860 4.550 0.004 0.000 0.247 165 Y C -0.283 175.740 175.900 0.206 0.000 1.157 165 Y CA -0.642 57.535 58.100 0.128 0.000 1.215 165 Y CB 1.151 39.619 38.460 0.013 0.000 1.245 165 Y HN -0.132 nan 8.280 nan 0.000 0.534 166 V N -4.320 115.754 119.914 0.266 0.000 3.188 166 V HA 0.461 4.585 4.120 0.006 0.000 0.305 166 V C -0.607 175.553 176.094 0.110 0.000 1.232 166 V CA -1.328 61.066 62.300 0.157 0.000 1.043 166 V CB 1.535 33.456 31.823 0.163 0.000 1.068 166 V HN -0.013 nan 8.190 nan 0.000 0.439 167 H N 2.864 122.049 119.070 0.190 0.000 2.848 167 H HA 0.331 4.891 4.556 0.007 0.000 0.341 167 H C -2.305 173.113 175.328 0.151 0.000 1.060 167 H CA -0.808 55.319 56.048 0.132 0.000 1.444 167 H CB 1.239 31.052 29.762 0.084 0.000 1.446 167 H HN 0.595 nan 8.280 nan 0.000 0.583 168 P HA 0.146 nan 4.420 nan 0.000 0.287 168 P C 0.104 177.440 177.300 0.061 0.000 1.294 168 P CA -0.297 62.859 63.100 0.094 0.000 0.776 168 P CB 0.901 32.585 31.700 -0.026 0.000 0.889 169 L N 2.523 123.793 121.223 0.078 0.000 2.476 169 L HA 0.098 4.441 4.340 0.006 0.000 0.255 169 L C 2.112 178.989 176.870 0.010 0.000 1.218 169 L CA -0.099 54.762 54.840 0.035 0.000 0.819 169 L CB -0.233 41.825 42.059 -0.002 0.000 1.119 169 L HN 0.352 nan 8.230 nan 0.000 0.485 170 T N -1.009 113.544 114.554 -0.001 0.000 2.788 170 T HA -0.144 4.210 4.350 0.006 0.000 0.268 170 T C 1.538 176.168 174.700 -0.117 0.000 1.044 170 T CA 1.384 63.469 62.100 -0.025 0.000 1.139 170 T CB -0.118 68.740 68.868 -0.015 0.000 0.867 170 T HN 0.514 nan 8.240 nan 0.000 0.454 171 E N 1.233 121.361 120.200 -0.121 0.000 2.107 171 E HA -0.062 4.292 4.350 0.006 0.000 0.191 171 E C 2.297 178.745 176.600 -0.254 0.000 0.982 171 E CA 0.880 57.135 56.400 -0.242 0.000 0.809 171 E CB -0.148 29.541 29.700 -0.020 0.000 0.756 171 E HN 0.612 nan 8.360 nan 0.000 0.459 172 E N 0.453 120.602 120.200 -0.085 0.000 2.106 172 E HA -0.116 4.237 4.350 0.006 0.000 0.192 172 E C 2.072 178.632 176.600 -0.066 0.000 0.984 172 E CA 0.883 57.262 56.400 -0.035 0.000 0.806 172 E CB -0.150 29.584 29.700 0.057 0.000 0.750 172 E HN 0.259 nan 8.360 nan 0.000 0.458 173 A N 1.528 124.310 122.820 -0.064 0.000 1.877 173 A HA -0.162 4.162 4.320 0.006 0.000 0.216 173 A C 2.217 179.716 177.584 -0.142 0.000 1.186 173 A CA 1.041 53.056 52.037 -0.037 0.000 0.620 173 A CB -0.617 18.393 19.000 0.016 0.000 0.822 173 A HN 0.125 nan 8.150 nan 0.000 0.443 174 I N -0.371 120.065 120.570 -0.224 0.000 2.208 174 I HA -0.284 3.889 4.170 0.006 0.000 0.245 174 I C 2.497 178.461 176.117 -0.254 0.000 1.097 174 I CA 1.670 62.812 61.300 -0.263 0.000 1.363 174 I CB -0.500 37.143 38.000 -0.594 0.000 1.051 174 I HN 0.451 nan 8.210 nan 0.000 0.413 175 E N 0.518 120.545 120.200 -0.288 0.000 2.077 175 E HA -0.221 4.133 4.350 0.006 0.000 0.193 175 E C 2.100 178.676 176.600 -0.040 0.000 0.989 175 E CA 1.050 57.390 56.400 -0.100 0.000 0.800 175 E CB -0.033 29.643 29.700 -0.040 0.000 0.746 175 E HN 0.419 nan 8.360 nan 0.000 0.452 176 E N 0.249 120.422 120.200 -0.045 0.000 2.150 176 E HA -0.138 4.216 4.350 0.006 0.000 0.193 176 E C 2.034 178.620 176.600 -0.023 0.000 0.985 176 E CA 0.887 57.296 56.400 0.015 0.000 0.814 176 E CB -0.114 29.642 29.700 0.093 0.000 0.752 176 E HN 0.390 nan 8.360 nan 0.000 0.466 177 M N 0.227 119.690 119.600 -0.229 0.000 2.132 177 M HA -0.144 4.340 4.480 0.006 0.000 0.263 177 M C 2.186 178.413 176.300 -0.122 0.000 1.065 177 M CA 1.247 56.304 55.300 -0.404 0.000 1.122 177 M CB -0.154 32.081 32.600 -0.608 0.000 1.365 177 M HN -0.089 nan 8.290 nan 0.000 0.411 178 E N 0.467 120.652 120.200 -0.025 0.000 2.077 178 E HA -0.133 4.221 4.350 0.006 0.000 0.193 178 E C 1.983 178.610 176.600 0.044 0.000 0.989 178 E CA 1.303 57.741 56.400 0.062 0.000 0.800 178 E CB -0.048 29.738 29.700 0.142 0.000 0.746 178 E HN 0.222 nan 8.360 nan 0.000 0.452 179 R N 0.195 120.715 120.500 0.034 0.000 2.120 179 R HA -0.121 4.222 4.340 0.006 0.000 0.234 179 R C 0.953 177.274 176.300 0.035 0.000 1.123 179 R CA 1.432 57.554 56.100 0.037 0.000 0.975 179 R CB -0.016 30.305 30.300 0.036 0.000 0.866 179 R HN 0.197 nan 8.270 nan 0.000 0.446 180 D N -0.809 119.615 120.400 0.040 0.000 2.363 180 D HA 0.002 4.646 4.640 0.006 0.000 0.220 180 D C 0.819 177.136 176.300 0.028 0.000 0.994 180 D CA 1.050 55.080 54.000 0.050 0.000 0.890 180 D CB 0.167 41.034 40.800 0.112 0.000 0.906 180 D HN 0.442 nan 8.370 nan 0.000 0.530 181 G N 1.327 110.137 108.800 0.018 0.000 2.273 181 G HA2 -0.300 3.663 3.960 0.006 0.000 0.280 181 G HA3 -0.300 3.663 3.960 0.006 0.000 0.280 181 G C 0.315 175.211 174.900 -0.007 0.000 1.047 181 G CA 0.011 45.116 45.100 0.009 0.000 0.869 181 G HN 0.307 nan 8.290 nan 0.000 0.502 182 L N -1.054 120.156 121.223 -0.021 0.000 2.473 182 L HA 0.286 4.630 4.340 0.006 0.000 0.268 182 L C 1.666 178.498 176.870 -0.064 0.000 1.215 182 L CA 0.017 54.830 54.840 -0.044 0.000 0.823 182 L CB 0.388 42.401 42.059 -0.076 0.000 1.099 182 L HN 0.308 nan 8.230 nan 0.000 0.483 183 E N 0.210 120.368 120.200 -0.070 0.000 2.201 183 E HA 0.034 4.388 4.350 0.006 0.000 0.193 183 E C 0.128 176.667 176.600 -0.102 0.000 0.957 183 E CA 0.152 56.511 56.400 -0.070 0.000 0.858 183 E CB 0.571 30.239 29.700 -0.054 0.000 0.816 183 E HN 0.286 nan 8.360 nan 0.000 0.475 184 R N 0.591 121.022 120.500 -0.114 0.000 2.562 184 R HA 0.568 4.912 4.340 0.006 0.000 0.298 184 R C -1.765 174.397 176.300 -0.229 0.000 0.961 184 R CA -0.431 55.587 56.100 -0.136 0.000 0.881 184 R CB 1.737 32.002 30.300 -0.057 0.000 1.159 184 R HN 0.001 nan 8.270 nan 0.000 0.450 185 A N 5.376 127.960 122.820 -0.394 0.000 2.353 185 A HA 0.621 4.945 4.320 0.006 0.000 0.299 185 A C -1.077 176.312 177.584 -0.325 0.000 1.089 185 A CA -0.667 50.975 52.037 -0.659 0.000 0.736 185 A CB 0.665 18.625 19.000 -1.733 0.000 1.195 185 A HN 0.684 nan 8.150 nan 0.000 0.447 186 I N 2.571 123.111 120.570 -0.050 0.000 2.382 186 I HA 0.420 4.594 4.170 0.006 0.000 0.285 186 I C 0.662 176.966 176.117 0.312 0.000 1.007 186 I CA -0.491 60.917 61.300 0.181 0.000 1.142 186 I CB 1.957 40.029 38.000 0.121 0.000 1.289 186 I HN 0.728 nan 8.210 nan 0.000 0.453 187 A N 7.642 130.772 122.820 0.518 0.000 2.544 187 A HA 0.249 4.573 4.320 0.006 0.000 0.301 187 A C -0.482 177.326 177.584 0.373 0.000 1.368 187 A CA 0.020 52.373 52.037 0.528 0.000 1.045 187 A CB -0.346 19.024 19.000 0.617 0.000 1.129 187 A HN 0.732 nan 8.150 nan 0.000 0.540 188 F N 3.756 123.807 119.950 0.168 0.000 2.335 188 F HA 0.232 4.762 4.527 0.005 0.000 0.365 188 F C 0.855 176.768 175.800 0.188 0.000 1.122 188 F CA -0.663 57.394 58.000 0.096 0.000 1.151 188 F CB 0.701 39.711 39.000 0.016 0.000 1.282 188 F HN 0.497 nan 8.300 nan 0.000 0.513 189 T N 4.387 119.291 114.554 0.583 0.000 2.916 189 T HA 0.011 4.365 4.350 0.006 0.000 0.303 189 T C 0.797 175.728 174.700 0.384 0.000 1.025 189 T CA -0.295 62.074 62.100 0.448 0.000 1.142 189 T CB 0.936 70.114 68.868 0.517 0.000 0.947 189 T HN 0.653 nan 8.240 nan 0.000 0.544 190 Q N 3.279 123.176 119.800 0.162 0.000 2.280 190 Q HA 0.113 4.457 4.340 0.006 0.000 0.201 190 Q C -0.868 175.158 176.000 0.042 0.000 0.890 190 Q CA 0.261 56.142 55.803 0.130 0.000 0.947 190 Q CB 0.203 28.934 28.738 -0.011 0.000 1.081 190 Q HN 0.734 nan 8.270 nan 0.000 0.502 191 Y N 0.447 120.863 120.300 0.193 0.000 2.404 191 Y HA 0.210 4.764 4.550 0.008 0.000 0.344 191 Y C -1.432 174.382 175.900 -0.143 0.000 0.970 191 Y CA -2.257 55.886 58.100 0.071 0.000 1.180 191 Y CB 1.161 39.666 38.460 0.074 0.000 1.138 191 Y HN 0.013 nan 8.280 nan 0.000 0.510 192 P HA -0.126 nan 4.420 nan 0.000 0.217 192 P C -0.501 176.620 177.300 -0.298 0.000 1.150 192 P CA 1.313 63.853 63.100 -0.932 0.000 0.832 192 P CB 0.341 31.485 31.700 -0.926 0.000 0.787 193 Q N -1.388 118.400 119.800 -0.021 0.000 2.256 193 Q HA 0.338 4.682 4.340 0.006 0.000 0.257 193 Q C -0.873 175.305 176.000 0.297 0.000 0.936 193 Q CA -0.607 55.264 55.803 0.114 0.000 0.903 193 Q CB 0.677 29.424 28.738 0.015 0.000 1.263 193 Q HN 0.132 nan 8.270 nan 0.000 0.440 194 Y N 1.166 121.563 120.300 0.162 0.000 2.359 194 Y HA 0.420 4.969 4.550 -0.002 0.000 0.334 194 Y C -0.331 175.659 175.900 0.150 0.000 1.058 194 Y CA 0.093 58.276 58.100 0.139 0.000 1.244 194 Y CB 0.885 39.403 38.460 0.097 0.000 1.187 194 Y HN 0.611 nan 8.280 nan 0.000 0.510 195 S N 4.360 119.870 115.700 -0.317 0.000 2.536 195 S HA 0.263 4.737 4.470 0.006 0.000 0.287 195 S C 0.191 174.431 174.600 -0.600 0.000 1.101 195 S CA -0.901 57.134 58.200 -0.276 0.000 0.950 195 S CB 0.891 63.819 63.200 -0.454 0.000 1.056 195 S HN 0.985 nan 8.310 nan 0.000 0.481 196 C N 2.603 121.762 119.300 -0.234 0.000 2.437 196 C HA 0.030 4.494 4.460 0.006 0.000 0.283 196 C C 2.626 177.459 174.990 -0.262 0.000 1.424 196 C CA 0.795 59.703 59.018 -0.183 0.000 1.782 196 C CB -1.455 26.293 27.740 0.013 0.000 1.833 196 C HN 0.876 nan 8.230 nan 0.000 0.532 197 S N 0.393 115.904 115.700 -0.314 0.000 2.436 197 S HA -0.089 4.385 4.470 0.006 0.000 0.228 197 S C 1.883 176.253 174.600 -0.383 0.000 1.014 197 S CA 1.754 59.772 58.200 -0.303 0.000 0.950 197 S CB -0.131 62.878 63.200 -0.319 0.000 0.784 197 S HN 0.912 nan 8.310 nan 0.000 0.504 198 T N -1.245 112.951 114.554 -0.596 0.000 3.587 198 T HA 0.081 4.434 4.350 0.006 0.000 0.221 198 T C 1.848 176.128 174.700 -0.701 0.000 0.921 198 T CA 0.838 62.408 62.100 -0.882 0.000 1.426 198 T CB -1.149 66.720 68.868 -1.665 0.000 1.340 198 T HN 0.077 nan 8.240 nan 0.000 0.423 199 T N 1.715 115.824 114.554 -0.741 0.000 2.720 199 T HA 0.041 4.395 4.350 0.006 0.000 0.268 199 T C 2.206 176.730 174.700 -0.292 0.000 1.037 199 T CA 1.596 63.500 62.100 -0.326 0.000 1.144 199 T CB -1.189 67.518 68.868 -0.268 0.000 0.864 199 T HN 0.622 nan 8.240 nan 0.000 0.444 200 G N 0.475 108.951 108.800 -0.541 0.000 2.440 200 G HA2 -0.230 3.734 3.960 0.006 0.000 0.218 200 G HA3 -0.230 3.734 3.960 0.006 0.000 0.218 200 G C 1.864 176.717 174.900 -0.079 0.000 1.154 200 G CA 1.266 46.257 45.100 -0.181 0.000 0.767 200 G HN 0.530 nan 8.290 nan 0.000 0.552 201 S N -0.013 115.604 115.700 -0.138 0.000 2.383 201 S HA -0.060 4.414 4.470 0.006 0.000 0.227 201 S C 2.654 177.232 174.600 -0.037 0.000 1.026 201 S CA 1.705 59.862 58.200 -0.071 0.000 0.981 201 S CB -0.325 62.823 63.200 -0.087 0.000 0.818 201 S HN 0.289 nan 8.310 nan 0.000 0.472 202 S N 1.293 116.972 115.700 -0.037 0.000 2.383 202 S HA 0.105 4.579 4.470 0.006 0.000 0.227 202 S C 1.731 176.371 174.600 0.067 0.000 1.026 202 S CA 1.026 59.242 58.200 0.026 0.000 0.981 202 S CB -0.345 62.920 63.200 0.109 0.000 0.818 202 S HN 0.454 nan 8.310 nan 0.000 0.472 203 L N 1.490 122.765 121.223 0.087 0.000 2.072 203 L HA -0.070 4.274 4.340 0.006 0.000 0.205 203 L C 2.111 179.060 176.870 0.131 0.000 1.079 203 L CA 0.773 55.705 54.840 0.153 0.000 0.752 203 L CB -0.670 41.487 42.059 0.163 0.000 0.906 203 L HN 0.241 nan 8.230 nan 0.000 0.436 204 N N 0.646 119.406 118.700 0.101 0.000 2.205 204 N HA -0.184 4.559 4.740 0.006 0.000 0.186 204 N C 1.835 177.403 175.510 0.097 0.000 1.015 204 N CA 1.549 54.669 53.050 0.116 0.000 0.862 204 N CB -0.253 38.285 38.487 0.085 0.000 0.986 204 N HN 0.321 nan 8.380 nan 0.000 0.429 205 A N 0.986 123.831 122.820 0.042 0.000 1.933 205 A HA -0.055 4.268 4.320 0.006 0.000 0.218 205 A C 2.318 179.880 177.584 -0.037 0.000 1.175 205 A CA 0.794 52.837 52.037 0.009 0.000 0.628 205 A CB -0.495 18.503 19.000 -0.003 0.000 0.814 205 A HN 0.215 nan 8.150 nan 0.000 0.444 206 I N -1.967 118.553 120.570 -0.083 0.000 2.202 206 I HA -0.230 3.944 4.170 0.006 0.000 0.242 206 I C 2.486 178.379 176.117 -0.373 0.000 1.091 206 I CA 1.729 62.884 61.300 -0.243 0.000 1.368 206 I CB -0.545 37.254 38.000 -0.334 0.000 1.058 206 I HN 0.551 nan 8.210 nan 0.000 0.410 207 Y N 2.287 122.250 120.300 -0.561 0.000 2.081 207 Y HA -0.274 4.281 4.550 0.007 0.000 0.280 207 Y C 2.693 178.475 175.900 -0.196 0.000 1.163 207 Y CA 1.629 59.379 58.100 -0.583 0.000 1.135 207 Y CB -0.451 37.799 38.460 -0.350 0.000 0.970 207 Y HN -0.054 nan 8.280 nan 0.000 0.498 208 R N -1.128 119.158 120.500 -0.357 0.000 2.152 208 R HA -0.213 4.131 4.340 0.006 0.000 0.232 208 R C 2.116 178.246 176.300 -0.285 0.000 1.117 208 R CA 1.420 57.293 56.100 -0.378 0.000 0.981 208 R CB -0.761 29.483 30.300 -0.093 0.000 0.870 208 R HN 0.550 nan 8.270 nan 0.000 0.451 209 Y N 0.319 120.430 120.300 -0.315 0.000 2.097 209 Y HA -0.298 4.256 4.550 0.006 0.000 0.282 209 Y C 1.636 177.326 175.900 -0.349 0.000 1.152 209 Y CA 1.549 59.452 58.100 -0.327 0.000 1.136 209 Y CB -0.525 37.684 38.460 -0.418 0.000 0.975 209 Y HN -0.016 nan 8.280 nan 0.000 0.498 210 Y N 0.150 120.250 120.300 -0.333 0.000 2.314 210 Y HA -0.179 4.374 4.550 0.006 0.000 0.293 210 Y C 2.732 178.432 175.900 -0.334 0.000 1.129 210 Y CA 1.542 59.455 58.100 -0.312 0.000 1.201 210 Y CB -0.582 37.843 38.460 -0.058 0.000 0.999 210 Y HN 0.290 nan 8.280 nan 0.000 0.541 211 N N -0.027 118.487 118.700 -0.309 0.000 2.188 211 N HA -0.188 4.556 4.740 0.006 0.000 0.184 211 N C 1.635 177.005 175.510 -0.233 0.000 1.018 211 N CA 0.978 53.825 53.050 -0.338 0.000 0.858 211 N CB 0.138 38.214 38.487 -0.685 0.000 0.989 211 N HN 0.375 nan 8.380 nan 0.000 0.426 212 Q N 0.581 120.223 119.800 -0.265 0.000 2.020 212 Q HA -0.031 4.313 4.340 0.006 0.000 0.198 212 Q C 2.301 178.188 176.000 -0.188 0.000 0.974 212 Q CA 0.864 56.548 55.803 -0.198 0.000 0.829 212 Q CB -0.641 27.982 28.738 -0.191 0.000 0.894 212 Q HN 0.240 nan 8.270 nan 0.000 0.433 213 V N 0.138 119.888 119.914 -0.273 0.000 2.720 213 V HA -0.101 4.023 4.120 0.006 0.000 0.256 213 V C 1.361 177.378 176.094 -0.128 0.000 1.082 213 V CA 1.288 63.457 62.300 -0.219 0.000 1.101 213 V CB -1.028 30.601 31.823 -0.323 0.000 0.693 213 V HN 0.647 nan 8.190 nan 0.000 0.479 214 G N 0.800 109.531 108.800 -0.115 0.000 2.198 214 G HA2 -0.284 3.680 3.960 0.006 0.000 0.257 214 G HA3 -0.284 3.680 3.960 0.006 0.000 0.257 214 G C 0.092 174.985 174.900 -0.011 0.000 1.042 214 G CA 0.252 45.321 45.100 -0.053 0.000 0.791 214 G HN 0.542 nan 8.290 nan 0.000 0.502 215 R N -0.700 119.812 120.500 0.020 0.000 2.740 215 R HA 0.561 4.905 4.340 0.006 0.000 0.282 215 R C 0.133 176.517 176.300 0.141 0.000 0.969 215 R CA -0.988 55.155 56.100 0.071 0.000 0.918 215 R CB 1.721 32.065 30.300 0.074 0.000 1.175 215 R HN 0.195 nan 8.270 nan 0.000 0.464 216 K N 2.349 122.795 120.400 0.077 0.000 2.185 216 K HA 0.257 4.581 4.320 0.006 0.000 0.271 216 K C -2.201 174.415 176.600 0.026 0.000 1.013 216 K CA -1.458 54.832 56.287 0.006 0.000 0.943 216 K CB 0.653 33.140 32.500 -0.022 0.000 0.998 216 K HN 0.191 nan 8.250 nan 0.000 0.468 217 P HA -0.029 nan 4.420 nan 0.000 0.268 217 P C -0.227 177.133 177.300 0.099 0.000 1.208 217 P CA -0.054 63.024 63.100 -0.035 0.000 0.777 217 P CB 0.659 32.250 31.700 -0.181 0.000 0.875 218 T N -2.139 112.523 114.554 0.179 0.000 3.122 218 T HA 0.324 4.678 4.350 0.006 0.000 0.250 218 T C 0.564 175.293 174.700 0.048 0.000 1.067 218 T CA -0.050 62.109 62.100 0.098 0.000 0.966 218 T CB -0.647 68.284 68.868 0.105 0.000 1.002 218 T HN 0.403 nan 8.240 nan 0.000 0.542 219 M N -0.982 118.643 119.600 0.042 0.000 2.593 219 M HA 0.642 5.125 4.480 0.006 0.000 0.290 219 M C -0.976 175.261 176.300 -0.105 0.000 1.244 219 M CA -1.316 53.941 55.300 -0.072 0.000 0.857 219 M CB 2.023 34.517 32.600 -0.177 0.000 1.738 219 M HN -0.352 nan 8.290 nan 0.000 0.461 220 K N 1.398 121.718 120.400 -0.134 0.000 2.339 220 K HA 0.282 4.606 4.320 0.006 0.000 0.286 220 K C -2.040 174.478 176.600 -0.136 0.000 1.050 220 K CA 0.347 56.586 56.287 -0.080 0.000 0.956 220 K CB 0.377 32.848 32.500 -0.050 0.000 0.990 220 K HN 0.770 nan 8.250 nan 0.000 0.475 221 W N 1.574 122.858 121.300 -0.028 0.000 2.578 221 W HA 0.357 5.021 4.660 0.006 0.000 0.346 221 W C 0.196 176.832 176.519 0.195 0.000 1.075 221 W CA -0.044 57.354 57.345 0.088 0.000 1.233 221 W CB 1.634 31.097 29.460 0.005 0.000 1.358 221 W HN 0.703 nan 8.180 nan 0.000 0.574 222 S N 0.381 116.493 115.700 0.686 0.000 2.611 222 S HA 0.773 5.247 4.470 0.006 0.000 0.268 222 S C -1.167 173.819 174.600 0.644 0.000 1.156 222 S CA -0.894 57.693 58.200 0.644 0.000 0.817 222 S CB 1.949 65.448 63.200 0.498 0.000 1.122 222 S HN 0.471 nan 8.310 nan 0.000 0.466 223 T N 0.429 115.199 114.554 0.361 0.000 2.956 223 T HA 0.580 4.934 4.350 0.006 0.000 0.312 223 T C -1.679 172.939 174.700 -0.137 0.000 1.151 223 T CA -0.672 61.453 62.100 0.042 0.000 1.024 223 T CB 0.862 69.541 68.868 -0.314 0.000 1.140 223 T HN 0.676 nan 8.240 nan 0.000 0.473 224 I N 5.341 125.778 120.570 -0.222 0.000 2.313 224 I HA 0.260 4.434 4.170 0.006 0.000 0.286 224 I C 0.992 177.204 176.117 0.159 0.000 1.091 224 I CA -0.535 60.662 61.300 -0.172 0.000 1.216 224 I CB 0.968 38.678 38.000 -0.483 0.000 1.434 224 I HN 0.718 nan 8.210 nan 0.000 0.487 225 D N 6.644 127.143 120.400 0.165 0.000 2.349 225 D HA -0.021 4.622 4.640 0.006 0.000 0.215 225 D C 0.560 177.121 176.300 0.436 0.000 1.016 225 D CA 0.115 54.283 54.000 0.280 0.000 0.870 225 D CB 0.534 41.430 40.800 0.160 0.000 0.917 225 D HN 0.564 nan 8.370 nan 0.000 0.524 226 R N -0.866 119.910 120.500 0.460 0.000 2.739 226 R HA 0.288 4.632 4.340 0.006 0.000 0.266 226 R C -1.763 174.893 176.300 0.594 0.000 1.044 226 R CA -1.002 55.378 56.100 0.467 0.000 0.885 226 R CB 0.073 30.558 30.300 0.310 0.000 1.260 226 R HN 0.136 nan 8.270 nan 0.000 0.477 227 W N 0.796 122.238 121.300 0.238 0.000 0.817 227 W HA 0.260 4.932 4.660 0.020 0.000 0.312 227 W C -2.554 174.103 176.519 0.230 0.000 0.856 227 W CA -1.588 55.895 57.345 0.229 0.000 1.446 227 W CB -0.196 29.412 29.460 0.247 0.000 1.377 227 W HN 0.497 nan 8.180 nan 0.000 0.504 228 P HA -0.170 nan 4.420 nan 0.000 0.219 228 P C 1.231 178.588 177.300 0.096 0.000 1.146 228 P CA 2.525 65.645 63.100 0.033 0.000 0.808 228 P CB -0.026 31.687 31.700 0.022 0.000 0.779 229 T N -5.793 108.866 114.554 0.176 0.000 3.200 229 T HA 0.117 4.471 4.350 0.006 0.000 0.284 229 T C 0.320 175.162 174.700 0.235 0.000 1.009 229 T CA -0.574 61.621 62.100 0.158 0.000 0.907 229 T CB -1.386 67.536 68.868 0.091 0.000 1.120 229 T HN 0.041 nan 8.240 nan 0.000 0.534 230 H N 2.385 121.628 119.070 0.288 0.000 3.157 230 H HA 0.043 4.601 4.556 0.005 0.000 0.299 230 H C 1.638 177.113 175.328 0.244 0.000 0.961 230 H CA 0.872 57.107 56.048 0.311 0.000 1.428 230 H CB 0.466 30.469 29.762 0.400 0.000 1.459 230 H HN 0.643 nan 8.280 nan 0.000 0.566 231 H N 2.953 121.841 119.070 -0.303 0.000 2.460 231 H HA -0.145 4.414 4.556 0.005 0.000 0.297 231 H C 1.250 176.572 175.328 -0.010 0.000 1.103 231 H CA 1.853 57.816 56.048 -0.142 0.000 1.292 231 H CB -0.028 29.628 29.762 -0.176 0.000 1.376 231 H HN 0.595 nan 8.280 nan 0.000 0.531 232 L N -0.320 120.596 121.223 -0.511 0.000 2.341 232 L HA 0.007 4.350 4.340 0.006 0.000 0.214 232 L C 2.235 179.185 176.870 0.134 0.000 1.115 232 L CA 0.265 55.005 54.840 -0.166 0.000 0.820 232 L CB -0.090 41.911 42.059 -0.096 0.000 0.944 232 L HN 0.316 nan 8.230 nan 0.000 0.452 233 L N 0.077 121.498 121.223 0.329 0.000 2.044 233 L HA -0.133 4.210 4.340 0.006 0.000 0.205 233 L C 2.370 179.400 176.870 0.268 0.000 1.075 233 L CA 1.650 56.719 54.840 0.381 0.000 0.747 233 L CB -0.312 42.085 42.059 0.564 0.000 0.903 233 L HN 0.012 nan 8.230 nan 0.000 0.435 234 I N -0.030 120.682 120.570 0.236 0.000 2.208 234 I HA -0.328 3.846 4.170 0.006 0.000 0.245 234 I C 2.579 178.774 176.117 0.129 0.000 1.097 234 I CA 1.699 63.111 61.300 0.187 0.000 1.363 234 I CB -1.528 36.539 38.000 0.112 0.000 1.051 234 I HN 0.576 nan 8.210 nan 0.000 0.413 235 Q N 0.042 119.883 119.800 0.069 0.000 2.167 235 Q HA -0.184 4.160 4.340 0.006 0.000 0.202 235 Q C 2.560 178.547 176.000 -0.022 0.000 0.970 235 Q CA 1.789 57.609 55.803 0.028 0.000 0.855 235 Q CB 0.081 28.826 28.738 0.012 0.000 0.911 235 Q HN 0.519 nan 8.270 nan 0.000 0.438 236 C N -0.253 118.996 119.300 -0.084 0.000 2.453 236 C HA -0.085 4.379 4.460 0.006 0.000 0.277 236 C C 2.255 176.980 174.990 -0.442 0.000 1.262 236 C CA 0.511 59.334 59.018 -0.325 0.000 1.718 236 C CB -1.179 26.311 27.740 -0.417 0.000 2.031 236 C HN 0.572 nan 8.230 nan 0.000 0.480 237 F N 1.427 121.270 119.950 -0.178 0.000 2.134 237 F HA -0.133 4.406 4.527 0.019 0.000 0.299 237 F C 2.572 178.352 175.800 -0.034 0.000 1.097 237 F CA 1.383 59.324 58.000 -0.100 0.000 1.264 237 F CB -0.506 38.486 39.000 -0.014 0.000 1.001 237 F HN 0.168 nan 8.300 nan 0.000 0.479 238 A N -0.077 122.841 122.820 0.164 0.000 1.902 238 A HA -0.204 4.120 4.320 0.006 0.000 0.217 238 A C 1.890 179.515 177.584 0.070 0.000 1.181 238 A CA 2.100 54.194 52.037 0.094 0.000 0.623 238 A CB -0.798 18.234 19.000 0.053 0.000 0.818 238 A HN 0.261 nan 8.150 nan 0.000 0.443 239 D N -0.802 119.624 120.400 0.044 0.000 2.084 239 D HA -0.131 4.513 4.640 0.006 0.000 0.194 239 D C 1.736 178.129 176.300 0.156 0.000 0.990 239 D CA 1.499 55.540 54.000 0.069 0.000 0.826 239 D CB -0.653 40.175 40.800 0.047 0.000 0.971 239 D HN 0.734 nan 8.370 nan 0.000 0.453 240 H N -0.175 118.900 119.070 0.009 0.000 2.421 240 H HA -0.010 4.550 4.556 0.006 0.000 0.298 240 H C 2.244 177.589 175.328 0.028 0.000 1.087 240 H CA 0.281 56.332 56.048 0.004 0.000 1.330 240 H CB 0.243 29.989 29.762 -0.026 0.000 1.388 240 H HN 0.131 nan 8.280 nan 0.000 0.526 241 I N 0.602 121.273 120.570 0.168 0.000 2.286 241 I HA -0.247 3.927 4.170 0.006 0.000 0.245 241 I C 2.082 178.233 176.117 0.056 0.000 1.104 241 I CA 0.810 62.161 61.300 0.086 0.000 1.397 241 I CB -0.042 37.982 38.000 0.040 0.000 1.072 241 I HN 0.215 nan 8.210 nan 0.000 0.417 242 L N 1.049 122.301 121.223 0.049 0.000 2.046 242 L HA -0.218 4.126 4.340 0.006 0.000 0.208 242 L C 2.653 179.521 176.870 -0.004 0.000 1.077 242 L CA 1.452 56.303 54.840 0.017 0.000 0.747 242 L CB -0.704 41.363 42.059 0.014 0.000 0.896 242 L HN 0.310 nan 8.230 nan 0.000 0.432 243 K N -0.675 119.731 120.400 0.009 0.000 2.209 243 K HA -0.165 4.159 4.320 0.006 0.000 0.204 243 K C 1.649 178.207 176.600 -0.071 0.000 1.048 243 K CA 1.068 57.327 56.287 -0.046 0.000 0.940 243 K CB -0.162 32.347 32.500 0.015 0.000 0.729 243 K HN 0.217 nan 8.250 nan 0.000 0.451 244 E N 1.602 121.833 120.200 0.051 0.000 2.051 244 E HA -0.014 4.340 4.350 0.006 0.000 0.189 244 E C 2.214 178.952 176.600 0.229 0.000 0.979 244 E CA 0.707 57.194 56.400 0.146 0.000 0.803 244 E CB -0.282 29.520 29.700 0.171 0.000 0.761 244 E HN 0.317 nan 8.360 nan 0.000 0.451 245 L N 1.360 122.696 121.223 0.188 0.000 2.081 245 L HA -0.222 4.122 4.340 0.006 0.000 0.212 245 L C 1.788 178.749 176.870 0.151 0.000 1.080 245 L CA 1.181 56.142 54.840 0.202 0.000 0.754 245 L CB -0.395 41.675 42.059 0.019 0.000 0.893 245 L HN 0.011 nan 8.230 nan 0.000 0.433 246 D N -1.241 119.126 120.400 -0.055 0.000 2.309 246 D HA -0.148 4.495 4.640 0.006 0.000 0.212 246 D C 1.679 177.859 176.300 -0.200 0.000 0.968 246 D CA 1.042 54.935 54.000 -0.178 0.000 0.882 246 D CB -0.081 40.519 40.800 -0.334 0.000 0.918 246 D HN 0.397 nan 8.370 nan 0.000 0.503 247 H N -1.418 117.707 119.070 0.091 0.000 2.549 247 H HA 0.164 4.724 4.556 0.006 0.000 0.279 247 H C 0.214 175.502 175.328 -0.066 0.000 1.018 247 H CA -0.233 55.808 56.048 -0.012 0.000 1.175 247 H CB -0.142 29.562 29.762 -0.097 0.000 1.485 247 H HN 0.077 nan 8.280 nan 0.000 0.543 248 F N 1.291 121.277 119.950 0.061 0.000 2.380 248 F HA 0.325 4.855 4.527 0.006 0.000 0.321 248 F C -1.596 174.219 175.800 0.026 0.000 1.103 248 F CA -2.511 55.510 58.000 0.035 0.000 1.067 248 F CB 0.261 39.267 39.000 0.011 0.000 1.265 248 F HN -0.131 nan 8.300 nan 0.000 0.517 249 P HA -0.012 nan 4.420 nan 0.000 0.265 249 P C 0.642 178.011 177.300 0.115 0.000 1.193 249 P CA 0.046 63.219 63.100 0.121 0.000 0.765 249 P CB 0.553 32.310 31.700 0.095 0.000 0.823 250 L N 4.263 125.532 121.223 0.077 0.000 2.021 250 L HA -0.241 4.103 4.340 0.006 0.000 0.215 250 L C 2.003 178.897 176.870 0.040 0.000 1.074 250 L CA 2.020 56.893 54.840 0.054 0.000 0.760 250 L CB -0.874 41.207 42.059 0.037 0.000 0.889 250 L HN 0.463 nan 8.230 nan 0.000 0.433 251 E N -1.263 118.959 120.200 0.036 0.000 2.478 251 E HA -0.172 4.182 4.350 0.006 0.000 0.198 251 E C 1.273 177.885 176.600 0.020 0.000 1.046 251 E CA 0.737 57.151 56.400 0.023 0.000 0.870 251 E CB -0.249 29.463 29.700 0.020 0.000 0.818 251 E HN 0.446 nan 8.360 nan 0.000 0.527 252 K N 0.773 121.194 120.400 0.035 0.000 2.354 252 K HA 0.142 4.466 4.320 0.006 0.000 0.194 252 K C 1.908 178.487 176.600 -0.035 0.000 1.038 252 K CA 0.099 56.398 56.287 0.020 0.000 1.052 252 K CB 0.275 32.818 32.500 0.072 0.000 0.861 252 K HN 0.138 nan 8.250 nan 0.000 0.535 253 R N 1.807 122.294 120.500 -0.022 0.000 2.115 253 R HA -0.170 4.173 4.340 0.006 0.000 0.239 253 R C 1.977 178.201 176.300 -0.126 0.000 1.133 253 R CA 2.634 58.681 56.100 -0.089 0.000 0.935 253 R CB -0.347 29.937 30.300 -0.027 0.000 0.853 253 R HN 0.164 nan 8.270 nan 0.000 0.433 254 S N -0.548 115.111 115.700 -0.069 0.000 2.537 254 S HA -0.136 4.338 4.470 0.006 0.000 0.240 254 S C 1.597 176.156 174.600 -0.068 0.000 0.981 254 S CA 1.349 59.514 58.200 -0.058 0.000 0.948 254 S CB -0.009 63.174 63.200 -0.028 0.000 0.759 254 S HN 0.603 nan 8.310 nan 0.000 0.531 255 E N 0.758 120.904 120.200 -0.090 0.000 2.431 255 E HA 0.125 4.479 4.350 0.006 0.000 0.200 255 E C -0.338 176.183 176.600 -0.132 0.000 0.995 255 E CA -0.104 56.245 56.400 -0.084 0.000 0.915 255 E CB 0.453 30.118 29.700 -0.058 0.000 0.930 255 E HN 0.372 nan 8.360 nan 0.000 0.496 256 V N 2.293 122.067 119.914 -0.234 0.000 2.617 256 V HA -0.056 4.068 4.120 0.006 0.000 0.304 256 V C 0.420 176.382 176.094 -0.220 0.000 1.040 256 V CA 0.241 62.328 62.300 -0.356 0.000 1.149 256 V CB 1.101 32.478 31.823 -0.743 0.000 0.914 256 V HN 0.090 nan 8.190 nan 0.000 0.487 257 V N 7.447 127.261 119.914 -0.167 0.000 2.439 257 V HA 0.492 4.616 4.120 0.006 0.000 0.282 257 V C -0.010 176.022 176.094 -0.103 0.000 1.039 257 V CA -0.458 61.786 62.300 -0.094 0.000 0.913 257 V CB 1.292 33.077 31.823 -0.062 0.000 0.983 257 V HN 0.697 nan 8.190 nan 0.000 0.460 258 I N 7.796 128.325 120.570 -0.068 0.000 2.301 258 I HA 0.302 4.476 4.170 0.006 0.000 0.292 258 I C -0.273 175.755 176.117 -0.148 0.000 1.046 258 I CA -0.126 61.077 61.300 -0.162 0.000 1.282 258 I CB 0.937 38.817 38.000 -0.199 0.000 1.409 258 I HN 0.420 nan 8.210 nan 0.000 0.484 259 L N 7.267 128.371 121.223 -0.198 0.000 2.264 259 L HA 0.395 4.739 4.340 0.006 0.000 0.287 259 L C -0.613 176.117 176.870 -0.232 0.000 1.039 259 L CA -0.520 54.245 54.840 -0.125 0.000 0.829 259 L CB 0.526 42.537 42.059 -0.079 0.000 1.211 259 L HN 0.412 nan 8.230 nan 0.000 0.427 260 F N 1.796 121.664 119.950 -0.136 0.000 2.444 260 F HA 0.127 4.660 4.527 0.011 0.000 0.360 260 F C 0.963 176.586 175.800 -0.295 0.000 1.106 260 F CA 0.181 58.039 58.000 -0.236 0.000 1.170 260 F CB 1.220 40.041 39.000 -0.300 0.000 1.113 260 F HN 0.316 nan 8.300 nan 0.000 0.521 261 S N 3.736 119.357 115.700 -0.132 0.000 2.532 261 S HA 0.766 5.239 4.470 0.006 0.000 0.318 261 S C -0.264 174.201 174.600 -0.225 0.000 1.083 261 S CA -0.599 57.504 58.200 -0.163 0.000 1.131 261 S CB -0.059 63.113 63.200 -0.047 0.000 0.973 261 S HN 0.724 nan 8.310 nan 0.000 0.468 262 A N 4.090 126.719 122.820 -0.318 0.000 2.295 262 A HA 0.531 4.855 4.320 0.006 0.000 0.318 262 A C -0.011 177.676 177.584 0.173 0.000 1.134 262 A CA -0.609 51.310 52.037 -0.197 0.000 0.827 262 A CB 0.318 19.140 19.000 -0.297 0.000 1.136 262 A HN 0.923 nan 8.150 nan 0.000 0.493 263 H N 1.127 120.315 119.070 0.196 0.000 2.848 263 H HA 0.188 4.743 4.556 -0.003 0.000 0.341 263 H C 0.705 176.424 175.328 0.652 0.000 1.060 263 H CA 1.116 57.414 56.048 0.416 0.000 1.444 263 H CB 1.002 31.036 29.762 0.454 0.000 1.446 263 H HN 0.677 nan 8.280 nan 0.000 0.583 264 S N 3.359 119.516 115.700 0.762 0.000 2.634 264 S HA 0.499 4.973 4.470 0.006 0.000 0.261 264 S C -0.277 174.774 174.600 0.752 0.000 1.271 264 S CA -0.699 57.958 58.200 0.760 0.000 0.985 264 S CB 0.393 63.964 63.200 0.619 0.000 0.968 264 S HN 0.565 nan 8.310 nan 0.000 0.568 265 L N 2.303 123.766 121.223 0.400 0.000 2.434 265 L HA 0.504 4.848 4.340 0.006 0.000 0.260 265 L C -2.383 174.186 176.870 -0.501 0.000 0.983 265 L CA -2.369 52.416 54.840 -0.093 0.000 0.820 265 L CB 2.663 44.604 42.059 -0.197 0.000 1.361 265 L HN 0.532 nan 8.230 nan 0.000 0.410 266 P HA 0.068 nan 4.420 nan 0.000 0.271 266 P C 0.312 177.293 177.300 -0.533 0.000 1.218 266 P CA -0.402 61.942 63.100 -1.260 0.000 0.780 266 P CB 0.734 31.673 31.700 -1.269 0.000 0.901 267 M N 1.715 121.111 119.600 -0.339 0.000 2.358 267 M HA -0.107 4.377 4.480 0.006 0.000 0.264 267 M C 1.920 178.112 176.300 -0.179 0.000 1.064 267 M CA 1.735 56.917 55.300 -0.196 0.000 1.093 267 M CB -1.847 30.688 32.600 -0.110 0.000 1.401 267 M HN 0.454 nan 8.290 nan 0.000 0.440 268 S N -0.647 114.926 115.700 -0.211 0.000 2.447 268 S HA -0.037 4.437 4.470 0.006 0.000 0.233 268 S C 1.861 176.367 174.600 -0.157 0.000 1.006 268 S CA 0.887 58.992 58.200 -0.158 0.000 0.957 268 S CB -0.605 62.504 63.200 -0.151 0.000 0.773 268 S HN 0.286 nan 8.310 nan 0.000 0.507 269 V N 0.899 120.687 119.914 -0.209 0.000 2.575 269 V HA 0.027 4.151 4.120 0.006 0.000 0.242 269 V C 2.579 178.595 176.094 -0.130 0.000 1.045 269 V CA 0.977 63.171 62.300 -0.175 0.000 1.065 269 V CB -0.338 31.344 31.823 -0.234 0.000 0.717 269 V HN 0.410 nan 8.190 nan 0.000 0.467 270 V N 0.932 120.757 119.914 -0.149 0.000 2.287 270 V HA -0.231 3.893 4.120 0.006 0.000 0.248 270 V C 2.049 178.098 176.094 -0.076 0.000 1.053 270 V CA 2.047 64.283 62.300 -0.107 0.000 1.027 270 V CB -0.784 30.955 31.823 -0.141 0.000 0.646 270 V HN 0.566 nan 8.190 nan 0.000 0.447 271 N N 0.451 119.102 118.700 -0.082 0.000 2.571 271 N HA -0.097 4.646 4.740 0.006 0.000 0.189 271 N C 1.665 177.148 175.510 -0.044 0.000 1.154 271 N CA 0.654 53.670 53.050 -0.057 0.000 0.907 271 N CB -0.289 38.164 38.487 -0.057 0.000 0.977 271 N HN 0.703 nan 8.380 nan 0.000 0.449 272 R N -0.989 119.484 120.500 -0.046 0.000 2.362 272 R HA 0.256 4.600 4.340 0.006 0.000 0.227 272 R C 0.742 177.032 176.300 -0.017 0.000 0.905 272 R CA 0.679 56.760 56.100 -0.032 0.000 1.067 272 R CB 0.211 30.489 30.300 -0.037 0.000 1.078 272 R HN -0.068 nan 8.270 nan 0.000 0.516 273 G N 1.136 109.927 108.800 -0.014 0.000 2.141 273 G HA2 -0.248 3.716 3.960 0.006 0.000 0.164 273 G HA3 -0.248 3.716 3.960 0.006 0.000 0.164 273 G C -0.802 174.110 174.900 0.021 0.000 1.009 273 G CA -0.115 44.986 45.100 0.001 0.000 0.677 273 G HN 0.480 nan 8.290 nan 0.000 0.508 274 D N 0.380 120.793 120.400 0.022 0.000 2.487 274 D HA 0.399 5.043 4.640 0.006 0.000 0.243 274 D C -0.258 176.105 176.300 0.105 0.000 1.154 274 D CA -0.832 53.207 54.000 0.066 0.000 0.876 274 D CB 1.070 41.892 40.800 0.035 0.000 1.161 274 D HN 0.127 nan 8.370 nan 0.000 0.478 275 P HA -0.086 nan 4.420 nan 0.000 0.226 275 P C 0.674 178.090 177.300 0.194 0.000 1.153 275 P CA 0.479 63.668 63.100 0.148 0.000 0.777 275 P CB 0.013 31.796 31.700 0.139 0.000 0.794 276 Y N 2.202 122.560 120.300 0.097 0.000 2.014 276 Y HA -0.216 4.336 4.550 0.003 0.000 0.272 276 Y C -0.763 175.208 175.900 0.119 0.000 1.164 276 Y CA 2.423 60.578 58.100 0.093 0.000 1.114 276 Y CB -1.922 36.566 38.460 0.047 0.000 0.961 276 Y HN 0.066 nan 8.280 nan 0.000 0.489 277 P HA -0.229 nan 4.420 nan 0.000 0.216 277 P C 1.555 178.879 177.300 0.040 0.000 1.153 277 P CA 2.284 65.397 63.100 0.022 0.000 0.858 277 P CB -0.207 31.477 31.700 -0.027 0.000 0.789 278 Q N 0.178 119.992 119.800 0.024 0.000 2.119 278 Q HA -0.186 4.157 4.340 0.006 0.000 0.201 278 Q C 1.876 177.867 176.000 -0.015 0.000 0.972 278 Q CA 1.641 57.454 55.803 0.016 0.000 0.847 278 Q CB -0.313 28.438 28.738 0.022 0.000 0.903 278 Q HN 0.381 nan 8.270 nan 0.000 0.433 279 E N -0.305 119.879 120.200 -0.026 0.000 2.072 279 E HA -0.101 4.253 4.350 0.006 0.000 0.190 279 E C 2.221 178.750 176.600 -0.118 0.000 0.982 279 E CA 1.122 57.497 56.400 -0.041 0.000 0.803 279 E CB -0.025 29.681 29.700 0.010 0.000 0.755 279 E HN 0.148 nan 8.360 nan 0.000 0.453 280 V N 1.691 121.477 119.914 -0.212 0.000 2.287 280 V HA -0.255 3.869 4.120 0.006 0.000 0.248 280 V C 2.380 178.330 176.094 -0.239 0.000 1.053 280 V CA 1.973 64.103 62.300 -0.284 0.000 1.027 280 V CB -0.524 31.072 31.823 -0.378 0.000 0.646 280 V HN 0.200 nan 8.190 nan 0.000 0.447 281 S N -0.060 115.557 115.700 -0.138 0.000 2.419 281 S HA -0.198 4.276 4.470 0.006 0.000 0.235 281 S C 2.108 176.616 174.600 -0.153 0.000 1.019 281 S CA 1.391 59.516 58.200 -0.125 0.000 0.982 281 S CB -0.425 62.764 63.200 -0.017 0.000 0.789 281 S HN 0.673 nan 8.310 nan 0.000 0.490 282 A N 1.140 123.887 122.820 -0.122 0.000 1.897 282 A HA -0.049 4.275 4.320 0.006 0.000 0.215 282 A C 2.320 179.817 177.584 -0.146 0.000 1.181 282 A CA 1.748 53.725 52.037 -0.099 0.000 0.620 282 A CB -1.177 17.793 19.000 -0.049 0.000 0.821 282 A HN 0.461 nan 8.150 nan 0.000 0.443 283 T N -0.048 114.395 114.554 -0.185 0.000 2.708 283 T HA -0.135 4.218 4.350 0.006 0.000 0.266 283 T C 1.891 176.370 174.700 -0.368 0.000 1.037 283 T CA 1.633 63.601 62.100 -0.219 0.000 1.146 283 T CB -0.503 68.216 68.868 -0.248 0.000 0.865 283 T HN 0.142 nan 8.240 nan 0.000 0.435 284 V N 1.449 121.044 119.914 -0.532 0.000 2.287 284 V HA -0.233 3.891 4.120 0.006 0.000 0.248 284 V C 2.692 178.366 176.094 -0.700 0.000 1.053 284 V CA 1.913 63.663 62.300 -0.917 0.000 1.027 284 V CB -0.738 30.523 31.823 -0.937 0.000 0.646 284 V HN 0.349 nan 8.190 nan 0.000 0.447 285 Q N 0.266 119.828 119.800 -0.397 0.000 2.030 285 Q HA -0.203 4.141 4.340 0.006 0.000 0.204 285 Q C 2.260 178.125 176.000 -0.225 0.000 0.986 285 Q CA 1.798 57.456 55.803 -0.241 0.000 0.843 285 Q CB -0.326 28.354 28.738 -0.097 0.000 0.904 285 Q HN 0.419 nan 8.270 nan 0.000 0.420 286 K N -0.454 119.840 120.400 -0.178 0.000 2.044 286 K HA -0.123 4.201 4.320 0.006 0.000 0.210 286 K C 2.122 178.631 176.600 -0.152 0.000 1.049 286 K CA 1.520 57.734 56.287 -0.121 0.000 0.927 286 K CB -0.899 31.564 32.500 -0.061 0.000 0.713 286 K HN 0.190 nan 8.250 nan 0.000 0.443 287 V N 1.608 121.408 119.914 -0.190 0.000 2.332 287 V HA -0.251 3.873 4.120 0.006 0.000 0.248 287 V C 2.417 178.388 176.094 -0.206 0.000 1.055 287 V CA 1.541 63.759 62.300 -0.136 0.000 1.038 287 V CB -0.407 31.361 31.823 -0.091 0.000 0.651 287 V HN 0.270 nan 8.190 nan 0.000 0.450 288 M N -0.616 118.756 119.600 -0.380 0.000 2.319 288 M HA -0.069 4.414 4.480 0.006 0.000 0.265 288 M C 2.098 177.929 176.300 -0.782 0.000 1.068 288 M CA 1.242 56.212 55.300 -0.549 0.000 1.118 288 M CB -1.054 31.092 32.600 -0.757 0.000 1.395 288 M HN 0.497 nan 8.290 nan 0.000 0.435 289 E N -0.167 119.706 120.200 -0.545 0.000 2.072 289 E HA -0.181 4.173 4.350 0.006 0.000 0.190 289 E C 2.077 178.519 176.600 -0.264 0.000 0.982 289 E CA 0.853 56.996 56.400 -0.427 0.000 0.803 289 E CB -0.255 29.359 29.700 -0.142 0.000 0.755 289 E HN 0.458 nan 8.360 nan 0.000 0.453 290 R N 1.398 121.789 120.500 -0.182 0.000 2.096 290 R HA -0.095 4.248 4.340 0.006 0.000 0.235 290 R C 1.991 178.228 176.300 -0.105 0.000 1.127 290 R CA 1.015 57.056 56.100 -0.098 0.000 0.968 290 R CB -0.164 30.107 30.300 -0.048 0.000 0.861 290 R HN 0.125 nan 8.270 nan 0.000 0.440 291 L N 1.996 123.125 121.223 -0.157 0.000 2.599 291 L HA 0.041 4.385 4.340 0.006 0.000 0.230 291 L C 0.066 176.852 176.870 -0.141 0.000 1.141 291 L CA 0.523 55.291 54.840 -0.120 0.000 0.877 291 L CB -0.536 41.459 42.059 -0.106 0.000 1.009 291 L HN 0.438 nan 8.230 nan 0.000 0.447 292 E N -0.806 119.258 120.200 -0.226 0.000 2.238 292 E HA -0.338 4.016 4.350 0.006 0.000 0.219 292 E C -0.716 175.884 176.600 -0.000 0.000 1.275 292 E CA 0.580 56.897 56.400 -0.139 0.000 0.714 292 E CB -2.701 27.005 29.700 0.009 0.000 1.154 292 E HN 0.548 nan 8.360 nan 0.000 0.363 293 Y N -3.400 116.924 120.300 0.041 0.000 3.225 293 Y HA -0.369 4.182 4.550 0.001 0.000 0.211 293 Y C 2.142 178.082 175.900 0.066 0.000 1.223 293 Y CA 0.663 58.813 58.100 0.084 0.000 1.284 293 Y CB -2.978 35.541 38.460 0.099 0.000 1.367 293 Y HN 0.736 nan 8.280 nan 0.000 0.566 294 C N -2.667 116.690 119.300 0.095 0.000 2.419 294 C HA 0.065 4.529 4.460 0.006 0.000 0.281 294 C C 1.039 176.068 174.990 0.065 0.000 1.336 294 C CA 0.751 59.807 59.018 0.064 0.000 1.770 294 C CB -0.812 26.938 27.740 0.017 0.000 1.929 294 C HN 0.643 nan 8.230 nan 0.000 0.509 295 N N 0.091 118.848 118.700 0.096 0.000 2.357 295 N HA 0.623 5.367 4.740 0.006 0.000 0.284 295 N C -2.967 172.648 175.510 0.175 0.000 1.236 295 N CA -1.053 52.044 53.050 0.078 0.000 0.774 295 N CB 1.586 40.075 38.487 0.004 0.000 1.534 295 N HN 0.125 nan 8.380 nan 0.000 0.478 296 P HA 0.216 nan 4.420 nan 0.000 0.274 296 P C -1.511 175.872 177.300 0.138 0.000 1.237 296 P CA 0.066 63.207 63.100 0.068 0.000 0.793 296 P CB 0.570 32.255 31.700 -0.025 0.000 0.977 297 Y N -1.717 118.626 120.300 0.071 0.000 2.705 297 Y HA 0.823 5.369 4.550 -0.007 0.000 0.332 297 Y C -0.973 174.983 175.900 0.092 0.000 1.221 297 Y CA -1.310 56.852 58.100 0.102 0.000 1.059 297 Y CB 1.086 39.708 38.460 0.271 0.000 1.298 297 Y HN 0.143 nan 8.280 nan 0.000 0.459 298 R N 1.207 121.864 120.500 0.262 0.000 2.680 298 R HA 0.476 4.820 4.340 0.006 0.000 0.269 298 R C -2.247 174.175 176.300 0.203 0.000 1.026 298 R CA -1.021 55.158 56.100 0.132 0.000 0.889 298 R CB 2.265 32.573 30.300 0.014 0.000 1.241 298 R HN 0.874 nan 8.270 nan 0.000 0.463 299 L N 3.086 124.348 121.223 0.065 0.000 2.262 299 L HA 0.549 4.893 4.340 0.006 0.000 0.288 299 L C -0.477 176.195 176.870 -0.330 0.000 1.035 299 L CA -0.522 54.227 54.840 -0.152 0.000 0.820 299 L CB 1.079 42.997 42.059 -0.235 0.000 1.204 299 L HN 0.453 nan 8.230 nan 0.000 0.424 300 V N 1.739 121.395 119.914 -0.430 0.000 3.103 300 V HA 0.762 4.886 4.120 0.006 0.000 0.318 300 V C -1.218 174.481 176.094 -0.659 0.000 1.114 300 V CA -0.875 61.196 62.300 -0.382 0.000 1.020 300 V CB 1.641 33.399 31.823 -0.110 0.000 1.085 300 V HN 0.761 nan 8.190 nan 0.000 0.446 301 W N 0.796 122.135 121.300 0.066 0.000 2.739 301 W HA 0.763 5.437 4.660 0.024 0.000 0.331 301 W C -0.170 176.388 176.519 0.064 0.000 1.049 301 W CA -0.399 57.003 57.345 0.094 0.000 1.234 301 W CB 1.488 31.040 29.460 0.154 0.000 1.404 301 W HN 0.901 nan 8.180 nan 0.000 0.477 302 Q N 0.105 120.043 119.800 0.230 0.000 2.333 302 Q HA 0.726 5.070 4.340 0.006 0.000 0.266 302 Q C 0.248 176.210 176.000 -0.063 0.000 1.053 302 Q CA -0.703 55.176 55.803 0.126 0.000 0.890 302 Q CB 1.726 30.565 28.738 0.168 0.000 1.337 302 Q HN 0.481 nan 8.270 nan 0.000 0.474 303 S N -1.271 114.369 115.700 -0.099 0.000 3.490 303 S HA -0.198 4.276 4.470 0.006 0.000 0.301 303 S C -0.003 174.371 174.600 -0.376 0.000 1.233 303 S CA 1.293 59.338 58.200 -0.257 0.000 0.914 303 S CB -1.705 61.158 63.200 -0.561 0.000 1.047 303 S HN 0.749 nan 8.310 nan 0.000 0.602 304 K N 1.789 121.899 120.400 -0.483 0.000 2.524 304 K HA 0.223 4.547 4.320 0.006 0.000 0.279 304 K C 0.160 176.226 176.600 -0.890 0.000 0.993 304 K CA 0.588 56.175 56.287 -1.166 0.000 1.030 304 K CB 0.414 32.391 32.500 -0.872 0.000 0.891 304 K HN 0.394 nan 8.250 nan 0.000 0.488 305 V N 0.933 120.210 119.914 -1.061 0.000 2.531 305 V HA 0.833 4.957 4.120 0.006 0.000 0.301 305 V C -0.001 176.114 176.094 0.036 0.000 1.034 305 V CA 0.273 62.435 62.300 -0.230 0.000 0.865 305 V CB 0.596 32.480 31.823 0.101 0.000 0.995 305 V HN 1.196 nan 8.190 nan 0.000 0.424 306 G N 5.299 114.126 108.800 0.046 0.000 2.655 306 G HA2 -0.013 3.950 3.960 0.006 0.000 0.680 306 G HA3 -0.013 3.950 3.960 0.006 0.000 0.680 306 G C -1.773 173.196 174.900 0.116 0.000 1.302 306 G CA -0.061 45.122 45.100 0.138 0.000 0.872 306 G HN 0.874 nan 8.290 nan 0.000 0.540 307 P HA 0.210 nan 4.420 nan 0.000 0.245 307 P C 1.005 178.407 177.300 0.169 0.000 1.199 307 P CA 0.238 63.410 63.100 0.119 0.000 0.807 307 P CB 0.203 31.953 31.700 0.084 0.000 1.002 308 M N 0.954 120.696 119.600 0.237 0.000 2.219 308 M HA 0.201 4.684 4.480 0.006 0.000 0.307 308 M C -2.134 174.357 176.300 0.318 0.000 1.116 308 M CA -1.721 53.708 55.300 0.215 0.000 1.181 308 M CB -1.144 31.551 32.600 0.158 0.000 1.410 308 M HN -0.210 nan 8.290 nan 0.000 0.454 309 P HA 0.115 nan 4.420 nan 0.000 0.271 309 P C -1.325 176.113 177.300 0.230 0.000 1.216 309 P CA 0.147 63.364 63.100 0.195 0.000 0.771 309 P CB 0.428 32.173 31.700 0.075 0.000 0.864 310 W N 1.988 123.285 121.300 -0.004 0.000 2.929 310 W HA 0.465 5.119 4.660 -0.011 0.000 0.345 310 W C -0.612 175.868 176.519 -0.064 0.000 1.151 310 W CA -0.741 56.591 57.345 -0.021 0.000 1.111 310 W CB 0.600 30.072 29.460 0.021 0.000 1.449 310 W HN 0.140 nan 8.180 nan 0.000 0.572 311 L N 2.543 123.821 121.223 0.091 0.000 2.462 311 L HA 0.579 4.923 4.340 0.006 0.000 0.272 311 L C 0.257 177.077 176.870 -0.084 0.000 1.166 311 L CA 0.782 55.521 54.840 -0.167 0.000 0.880 311 L CB -0.489 41.229 42.059 -0.569 0.000 1.142 311 L HN 0.448 nan 8.230 nan 0.000 0.473 312 G N 4.971 113.779 108.800 0.013 0.000 3.016 312 G HA2 0.673 4.636 3.960 0.006 0.000 0.270 312 G HA3 0.673 4.636 3.960 0.006 0.000 0.270 312 G C -2.821 172.276 174.900 0.327 0.000 1.352 312 G CA -1.025 44.196 45.100 0.200 0.000 1.060 312 G HN 0.613 nan 8.290 nan 0.000 0.538 313 P HA 0.173 nan 4.420 nan 0.000 0.274 313 P C -0.740 176.707 177.300 0.244 0.000 1.231 313 P CA -0.112 63.113 63.100 0.208 0.000 0.790 313 P CB 1.072 32.847 31.700 0.126 0.000 0.951 314 Q N 0.154 120.039 119.800 0.141 0.000 2.340 314 Q HA 0.111 4.455 4.340 0.006 0.000 0.249 314 Q C 1.409 177.418 176.000 0.015 0.000 0.957 314 Q CA -0.013 55.852 55.803 0.103 0.000 0.882 314 Q CB 0.243 29.003 28.738 0.037 0.000 1.235 314 Q HN 0.418 nan 8.270 nan 0.000 0.439 315 T N 1.496 116.045 114.554 -0.009 0.000 2.720 315 T HA -0.193 4.160 4.350 0.006 0.000 0.268 315 T C 1.211 175.711 174.700 -0.332 0.000 1.037 315 T CA 1.776 63.808 62.100 -0.114 0.000 1.144 315 T CB -0.239 68.612 68.868 -0.028 0.000 0.864 315 T HN 0.784 nan 8.240 nan 0.000 0.444 316 D N 1.901 121.998 120.400 -0.506 0.000 2.097 316 D HA -0.151 4.493 4.640 0.006 0.000 0.195 316 D C 1.823 177.942 176.300 -0.302 0.000 0.989 316 D CA 1.276 54.870 54.000 -0.677 0.000 0.827 316 D CB -0.686 39.757 40.800 -0.595 0.000 0.966 316 D HN 0.490 nan 8.370 nan 0.000 0.456 317 E N 0.517 120.618 120.200 -0.166 0.000 2.110 317 E HA -0.104 4.250 4.350 0.006 0.000 0.193 317 E C 2.238 178.789 176.600 -0.082 0.000 0.988 317 E CA 1.249 57.595 56.400 -0.089 0.000 0.804 317 E CB -0.129 29.548 29.700 -0.039 0.000 0.745 317 E HN 0.206 nan 8.360 nan 0.000 0.458 318 S N 1.072 116.719 115.700 -0.088 0.000 2.356 318 S HA -0.121 4.353 4.470 0.006 0.000 0.223 318 S C 2.085 176.636 174.600 -0.082 0.000 1.032 318 S CA 0.835 58.995 58.200 -0.067 0.000 1.005 318 S CB -0.180 62.986 63.200 -0.056 0.000 0.867 318 S HN 0.195 nan 8.310 nan 0.000 0.449 319 I N 1.456 121.950 120.570 -0.127 0.000 2.179 319 I HA -0.217 3.957 4.170 0.006 0.000 0.242 319 I C 2.588 178.657 176.117 -0.079 0.000 1.088 319 I CA 1.277 62.512 61.300 -0.108 0.000 1.357 319 I CB -0.315 37.592 38.000 -0.155 0.000 1.051 319 I HN 0.258 nan 8.210 nan 0.000 0.409 320 K N 1.191 121.534 120.400 -0.094 0.000 2.026 320 K HA -0.170 4.154 4.320 0.006 0.000 0.208 320 K C 2.136 178.711 176.600 -0.043 0.000 1.048 320 K CA 1.752 58.002 56.287 -0.061 0.000 0.929 320 K CB -0.441 32.022 32.500 -0.063 0.000 0.713 320 K HN 0.367 nan 8.250 nan 0.000 0.439 321 G N 1.388 110.162 108.800 -0.044 0.000 2.440 321 G HA2 -0.236 3.728 3.960 0.006 0.000 0.218 321 G HA3 -0.236 3.728 3.960 0.006 0.000 0.218 321 G C 1.517 176.401 174.900 -0.027 0.000 1.154 321 G CA 0.897 45.979 45.100 -0.031 0.000 0.767 321 G HN 0.233 nan 8.290 nan 0.000 0.552 322 L N -0.217 120.986 121.223 -0.032 0.000 2.027 322 L HA -0.087 4.257 4.340 0.006 0.000 0.206 322 L C 3.007 179.865 176.870 -0.022 0.000 1.074 322 L CA 0.956 55.779 54.840 -0.028 0.000 0.745 322 L CB -0.638 41.402 42.059 -0.031 0.000 0.898 322 L HN 0.379 nan 8.230 nan 0.000 0.433 323 C N 0.789 120.076 119.300 -0.021 0.000 2.413 323 C HA -0.174 4.290 4.460 0.006 0.000 0.276 323 C C 2.521 177.504 174.990 -0.012 0.000 1.248 323 C CA 1.222 60.232 59.018 -0.013 0.000 1.742 323 C CB -0.769 26.963 27.740 -0.013 0.000 2.017 323 C HN 0.517 nan 8.230 nan 0.000 0.481 324 E N -0.592 119.599 120.200 -0.014 0.000 2.482 324 E HA -0.051 4.303 4.350 0.006 0.000 0.196 324 E C 1.529 178.122 176.600 -0.011 0.000 1.047 324 E CA 0.393 56.786 56.400 -0.012 0.000 0.869 324 E CB -0.032 29.660 29.700 -0.012 0.000 0.836 324 E HN 0.658 nan 8.360 nan 0.000 0.520 325 R N -0.399 120.093 120.500 -0.013 0.000 2.546 325 R HA 0.173 4.517 4.340 0.006 0.000 0.320 325 R C 0.734 177.026 176.300 -0.014 0.000 1.021 325 R CA 0.351 56.443 56.100 -0.014 0.000 1.088 325 R CB 1.098 31.388 30.300 -0.016 0.000 1.278 325 R HN 0.213 nan 8.270 nan 0.000 0.557 326 G N 1.334 110.128 108.800 -0.011 0.000 2.194 326 G HA2 -0.231 3.733 3.960 0.006 0.000 0.236 326 G HA3 -0.231 3.733 3.960 0.006 0.000 0.236 326 G C 0.026 174.919 174.900 -0.012 0.000 0.987 326 G CA -0.463 44.631 45.100 -0.010 0.000 0.635 326 G HN 0.096 nan 8.290 nan 0.000 0.520 327 R N 0.747 121.238 120.500 -0.015 0.000 2.522 327 R HA 0.431 4.775 4.340 0.006 0.000 0.290 327 R C 0.622 176.916 176.300 -0.009 0.000 1.216 327 R CA -0.409 55.680 56.100 -0.019 0.000 1.250 327 R CB 0.489 30.773 30.300 -0.028 0.000 1.143 327 R HN 0.397 nan 8.270 nan 0.000 0.553 328 K N 1.019 121.420 120.400 0.002 0.000 2.437 328 K HA 0.159 4.483 4.320 0.006 0.000 0.205 328 K C -0.466 176.163 176.600 0.049 0.000 1.026 328 K CA 0.015 56.313 56.287 0.019 0.000 1.153 328 K CB 0.314 32.825 32.500 0.019 0.000 0.863 328 K HN 0.262 nan 8.250 nan 0.000 0.502 329 N N 1.175 119.898 118.700 0.039 0.000 2.540 329 N HA 0.358 5.101 4.740 0.006 0.000 0.275 329 N C -1.380 174.143 175.510 0.021 0.000 1.053 329 N CA -0.334 52.770 53.050 0.090 0.000 0.876 329 N CB 1.432 39.935 38.487 0.027 0.000 1.284 329 N HN -0.031 nan 8.380 nan 0.000 0.518 330 I N 1.491 122.146 120.570 0.142 0.000 2.509 330 I HA 0.420 4.594 4.170 0.006 0.000 0.293 330 I C -1.171 175.068 176.117 0.204 0.000 1.020 330 I CA -1.083 60.263 61.300 0.076 0.000 1.088 330 I CB 1.986 40.012 38.000 0.044 0.000 1.267 330 I HN 0.225 nan 8.210 nan 0.000 0.430 331 L N 7.387 128.655 121.223 0.075 0.000 2.316 331 L HA 0.559 4.903 4.340 0.006 0.000 0.280 331 L C -1.037 175.815 176.870 -0.029 0.000 1.006 331 L CA -0.168 54.747 54.840 0.124 0.000 0.836 331 L CB 1.021 43.107 42.059 0.046 0.000 1.221 331 L HN 0.431 nan 8.230 nan 0.000 0.418 332 L N 5.559 126.779 121.223 -0.005 0.000 2.375 332 L HA 0.651 4.995 4.340 0.006 0.000 0.271 332 L C -0.638 176.176 176.870 -0.093 0.000 1.107 332 L CA -0.876 53.931 54.840 -0.055 0.000 0.806 332 L CB 1.581 43.646 42.059 0.010 0.000 1.146 332 L HN 0.324 nan 8.230 nan 0.000 0.447 333 V N 2.906 122.722 119.914 -0.164 0.000 2.488 333 V HA 0.270 4.394 4.120 0.006 0.000 0.293 333 V C -2.182 173.862 176.094 -0.083 0.000 1.027 333 V CA -1.105 61.108 62.300 -0.146 0.000 0.862 333 V CB 1.908 33.480 31.823 -0.417 0.000 1.008 333 V HN 0.630 nan 8.190 nan 0.000 0.428 334 P HA 0.181 nan 4.420 nan 0.000 0.225 334 P C 0.888 178.170 177.300 -0.031 0.000 1.813 334 P CA -0.039 63.077 63.100 0.026 0.000 1.013 334 P CB 0.639 32.485 31.700 0.242 0.000 1.961 335 I N 2.062 122.471 120.570 -0.270 0.000 2.530 335 I HA -0.195 3.979 4.170 0.006 0.000 0.257 335 I C 1.826 177.750 176.117 -0.322 0.000 1.179 335 I CA 1.246 62.213 61.300 -0.555 0.000 1.440 335 I CB -0.266 37.464 38.000 -0.450 0.000 1.087 335 I HN 0.192 nan 8.210 nan 0.000 0.440 336 A N -1.337 121.302 122.820 -0.302 0.000 2.430 336 A HA 0.342 4.666 4.320 0.006 0.000 0.243 336 A C 0.510 178.132 177.584 0.065 0.000 1.254 336 A CA -0.326 51.631 52.037 -0.133 0.000 0.914 336 A CB -0.376 18.599 19.000 -0.041 0.000 0.998 336 A HN 0.251 nan 8.150 nan 0.000 0.515 337 F N -1.191 118.896 119.950 0.229 0.000 2.541 337 F HA 0.395 4.933 4.527 0.019 0.000 0.331 337 F C 1.611 177.453 175.800 0.070 0.000 1.057 337 F CA -0.320 57.799 58.000 0.197 0.000 0.975 337 F CB 2.045 41.164 39.000 0.199 0.000 1.246 337 F HN 0.065 nan 8.300 nan 0.000 0.484 338 T N -3.400 111.269 114.554 0.191 0.000 3.003 338 T HA 0.242 4.596 4.350 0.006 0.000 0.261 338 T C 0.070 174.612 174.700 -0.264 0.000 1.003 338 T CA 0.220 62.234 62.100 -0.143 0.000 0.917 338 T CB 0.063 68.913 68.868 -0.029 0.000 1.084 338 T HN 0.585 nan 8.240 nan 0.000 0.522 339 S N -0.152 115.451 115.700 -0.161 0.000 2.643 339 S HA 0.511 4.985 4.470 0.006 0.000 0.270 339 S C -2.147 172.175 174.600 -0.464 0.000 1.166 339 S CA -0.963 57.019 58.200 -0.364 0.000 0.815 339 S CB 1.309 64.399 63.200 -0.182 0.000 1.139 339 S HN 0.029 nan 8.310 nan 0.000 0.472 340 D N 1.525 121.601 120.400 -0.539 0.000 2.341 340 D HA 0.637 5.281 4.640 0.006 0.000 0.245 340 D C 0.099 176.234 176.300 -0.274 0.000 1.106 340 D CA 0.823 54.567 54.000 -0.426 0.000 0.905 340 D CB 0.857 41.531 40.800 -0.211 0.000 1.202 340 D HN 0.799 nan 8.370 nan 0.000 0.426 341 H N -1.556 117.486 119.070 -0.048 0.000 3.075 341 H HA 0.214 4.772 4.556 0.004 0.000 0.263 341 H C 0.814 176.124 175.328 -0.030 0.000 1.549 341 H CA -0.741 55.296 56.048 -0.017 0.000 1.192 341 H CB 0.097 29.804 29.762 -0.092 0.000 1.898 341 H HN 0.238 nan 8.280 nan 0.000 0.696 342 I N 0.236 120.937 120.570 0.218 0.000 2.264 342 I HA -0.239 3.935 4.170 0.006 0.000 0.248 342 I C 1.259 177.419 176.117 0.073 0.000 1.111 342 I CA 1.439 62.748 61.300 0.015 0.000 1.382 342 I CB -0.133 37.722 38.000 -0.240 0.000 1.060 342 I HN 0.429 nan 8.210 nan 0.000 0.418 343 K N 0.231 120.742 120.400 0.186 0.000 2.209 343 K HA -0.142 4.182 4.320 0.006 0.000 0.204 343 K C 1.873 178.531 176.600 0.096 0.000 1.048 343 K CA 1.926 58.300 56.287 0.144 0.000 0.940 343 K CB -0.710 31.882 32.500 0.154 0.000 0.729 343 K HN 0.577 nan 8.250 nan 0.000 0.451 344 T N -1.686 112.858 114.554 -0.017 0.000 3.053 344 T HA 0.134 4.488 4.350 0.006 0.000 0.236 344 T C 2.203 176.866 174.700 -0.061 0.000 0.996 344 T CA -0.156 61.923 62.100 -0.034 0.000 1.185 344 T CB -0.505 68.300 68.868 -0.106 0.000 0.892 344 T HN -0.011 nan 8.240 nan 0.000 0.432 345 L N -0.738 120.453 121.223 -0.053 0.000 2.131 345 L HA 0.039 4.382 4.340 0.006 0.000 0.210 345 L C 2.549 179.398 176.870 -0.035 0.000 1.092 345 L CA 1.662 56.485 54.840 -0.029 0.000 0.759 345 L CB -0.512 41.559 42.059 0.021 0.000 0.903 345 L HN 0.282 nan 8.230 nan 0.000 0.435 346 Y N -0.060 120.166 120.300 -0.123 0.000 2.333 346 Y HA -0.041 4.511 4.550 0.005 0.000 0.287 346 Y C 2.627 178.397 175.900 -0.216 0.000 1.149 346 Y CA 0.976 58.980 58.100 -0.158 0.000 1.193 346 Y CB 0.067 38.409 38.460 -0.197 0.000 1.175 346 Y HN -0.013 nan 8.280 nan 0.000 0.518 347 E N 0.256 120.347 120.200 -0.181 0.000 2.023 347 E HA -0.215 4.139 4.350 0.006 0.000 0.196 347 E C 2.084 178.240 176.600 -0.740 0.000 1.003 347 E CA 2.047 58.176 56.400 -0.451 0.000 0.809 347 E CB -0.322 29.219 29.700 -0.266 0.000 0.755 347 E HN 0.494 nan 8.360 nan 0.000 0.449 348 L N 0.604 121.607 121.223 -0.366 0.000 2.072 348 L HA -0.141 4.203 4.340 0.006 0.000 0.205 348 L C 2.065 178.847 176.870 -0.147 0.000 1.079 348 L CA 0.815 55.547 54.840 -0.179 0.000 0.752 348 L CB -0.286 41.780 42.059 0.012 0.000 0.906 348 L HN 0.096 nan 8.230 nan 0.000 0.436 349 D N -0.186 120.109 120.400 -0.174 0.000 2.213 349 D HA 0.003 4.647 4.640 0.006 0.000 0.205 349 D C 2.180 178.360 176.300 -0.200 0.000 0.961 349 D CA 1.110 55.022 54.000 -0.147 0.000 0.853 349 D CB 0.488 41.220 40.800 -0.114 0.000 0.967 349 D HN 0.329 nan 8.370 nan 0.000 0.496 350 I N 0.086 120.444 120.570 -0.354 0.000 3.196 350 I HA -0.028 4.146 4.170 0.006 0.000 0.248 350 I C 2.339 178.212 176.117 -0.407 0.000 1.105 350 I CA 0.040 61.099 61.300 -0.402 0.000 1.482 350 I CB 0.065 37.703 38.000 -0.604 0.000 1.400 350 I HN -0.183 nan 8.210 nan 0.000 0.464 351 E N 0.693 120.512 120.200 -0.635 0.000 2.070 351 E HA -0.248 4.106 4.350 0.006 0.000 0.197 351 E C 2.052 178.599 176.600 -0.090 0.000 1.004 351 E CA 2.047 58.200 56.400 -0.412 0.000 0.805 351 E CB 0.076 29.456 29.700 -0.533 0.000 0.744 351 E HN 0.402 nan 8.360 nan 0.000 0.451 352 Y N -0.586 119.635 120.300 -0.132 0.000 2.301 352 Y HA 0.183 4.736 4.550 0.005 0.000 0.295 352 Y C 2.566 178.422 175.900 -0.073 0.000 1.126 352 Y CA 0.461 58.513 58.100 -0.079 0.000 1.154 352 Y CB -0.593 37.834 38.460 -0.056 0.000 1.075 352 Y HN -0.051 nan 8.280 nan 0.000 0.534 353 S N -0.120 115.620 115.700 0.067 0.000 2.481 353 S HA -0.106 4.368 4.470 0.006 0.000 0.231 353 S C 1.637 176.224 174.600 -0.022 0.000 0.996 353 S CA 1.046 59.254 58.200 0.013 0.000 0.942 353 S CB -0.077 63.112 63.200 -0.018 0.000 0.768 353 S HN 0.507 nan 8.310 nan 0.000 0.520 354 Q N -0.452 119.321 119.800 -0.044 0.000 2.622 354 Q HA 0.151 4.495 4.340 0.006 0.000 0.208 354 Q C 2.157 178.139 176.000 -0.029 0.000 0.911 354 Q CA 0.443 56.217 55.803 -0.048 0.000 0.893 354 Q CB -0.101 28.590 28.738 -0.077 0.000 1.124 354 Q HN 0.296 nan 8.270 nan 0.000 0.634 355 V N 1.638 121.532 119.914 -0.033 0.000 2.229 355 V HA -0.228 3.896 4.120 0.006 0.000 0.243 355 V C 2.251 178.354 176.094 0.014 0.000 1.042 355 V CA 1.663 63.957 62.300 -0.010 0.000 1.000 355 V CB -0.647 31.169 31.823 -0.013 0.000 0.637 355 V HN 0.276 nan 8.190 nan 0.000 0.446 356 L N 0.963 122.212 121.223 0.044 0.000 2.042 356 L HA -0.117 4.227 4.340 0.006 0.000 0.210 356 L C 2.435 179.316 176.870 0.020 0.000 1.076 356 L CA 2.421 57.286 54.840 0.042 0.000 0.749 356 L CB -1.074 41.029 42.059 0.072 0.000 0.893 356 L HN 0.249 nan 8.230 nan 0.000 0.432 357 A N -0.659 122.175 122.820 0.023 0.000 1.883 357 A HA -0.291 4.033 4.320 0.006 0.000 0.217 357 A C 2.391 179.978 177.584 0.004 0.000 1.186 357 A CA 2.148 54.192 52.037 0.012 0.000 0.624 357 A CB -0.665 18.342 19.000 0.012 0.000 0.822 357 A HN 0.436 nan 8.150 nan 0.000 0.444 358 K N 0.390 120.791 120.400 0.001 0.000 2.026 358 K HA -0.186 4.138 4.320 0.006 0.000 0.208 358 K C 1.988 178.588 176.600 0.000 0.000 1.048 358 K CA 1.959 58.244 56.287 -0.002 0.000 0.929 358 K CB -0.291 32.205 32.500 -0.006 0.000 0.713 358 K HN 0.792 nan 8.250 nan 0.000 0.439 359 E N -0.543 119.658 120.200 0.002 0.000 2.150 359 E HA -0.177 4.177 4.350 0.006 0.000 0.193 359 E C 2.035 178.636 176.600 0.000 0.000 0.985 359 E CA 1.358 57.760 56.400 0.002 0.000 0.814 359 E CB -0.525 29.178 29.700 0.005 0.000 0.752 359 E HN 0.518 nan 8.360 nan 0.000 0.466 360 C N -0.203 119.097 119.300 -0.001 0.000 2.594 360 C HA 0.560 5.023 4.460 0.006 0.000 0.265 360 C C 1.701 176.691 174.990 -0.001 0.000 1.351 360 C CA -0.130 58.886 59.018 -0.003 0.000 1.744 360 C CB -0.858 26.877 27.740 -0.008 0.000 1.890 360 C HN 0.587 nan 8.230 nan 0.000 0.551 361 G N 1.199 110.000 108.800 0.001 0.000 2.248 361 G HA2 -0.140 3.824 3.960 0.006 0.000 0.252 361 G HA3 -0.140 3.824 3.960 0.006 0.000 0.252 361 G C -0.198 174.705 174.900 0.006 0.000 1.085 361 G CA 0.132 45.234 45.100 0.002 0.000 0.845 361 G HN 0.781 nan 8.290 nan 0.000 0.494 362 V N 0.155 120.074 119.914 0.009 0.000 2.740 362 V HA 0.134 4.258 4.120 0.006 0.000 0.303 362 V C 1.643 177.750 176.094 0.022 0.000 1.054 362 V CA 0.961 63.272 62.300 0.018 0.000 1.106 362 V CB 1.253 33.090 31.823 0.022 0.000 0.957 362 V HN 0.628 nan 8.190 nan 0.000 0.486 363 E N 3.132 123.354 120.200 0.036 0.000 2.060 363 E HA 0.018 4.372 4.350 0.006 0.000 0.189 363 E C -0.123 176.506 176.600 0.048 0.000 0.974 363 E CA 0.876 57.300 56.400 0.040 0.000 0.808 363 E CB 0.156 29.886 29.700 0.050 0.000 0.768 363 E HN 0.779 nan 8.360 nan 0.000 0.453 364 N N 0.083 118.838 118.700 0.092 0.000 2.503 364 N HA 0.353 5.097 4.740 0.006 0.000 0.287 364 N C -1.642 173.969 175.510 0.169 0.000 1.096 364 N CA -0.217 52.884 53.050 0.084 0.000 0.936 364 N CB 2.579 41.141 38.487 0.125 0.000 1.570 364 N HN -0.021 nan 8.380 nan 0.000 0.504 365 I N 1.828 122.427 120.570 0.048 0.000 2.468 365 I HA 0.533 4.707 4.170 0.006 0.000 0.285 365 I C -1.149 174.959 176.117 -0.014 0.000 1.039 365 I CA -0.401 60.953 61.300 0.090 0.000 1.074 365 I CB 0.683 38.718 38.000 0.058 0.000 1.228 365 I HN 0.451 nan 8.210 nan 0.000 0.436 366 R N 5.657 126.175 120.500 0.031 0.000 2.912 366 R HA 0.651 4.995 4.340 0.006 0.000 0.262 366 R C -1.095 175.227 176.300 0.036 0.000 1.057 366 R CA -1.060 55.003 56.100 -0.061 0.000 0.981 366 R CB 2.263 32.399 30.300 -0.274 0.000 1.201 366 R HN 0.512 nan 8.270 nan 0.000 0.484 367 R N 0.581 121.080 120.500 -0.002 0.000 2.575 367 R HA 0.522 4.865 4.340 0.006 0.000 0.293 367 R C -1.134 175.169 176.300 0.006 0.000 0.983 367 R CA -0.475 55.630 56.100 0.010 0.000 0.887 367 R CB 1.898 32.197 30.300 -0.003 0.000 1.184 367 R HN 0.792 nan 8.270 nan 0.000 0.445 368 A N 3.189 126.027 122.820 0.030 0.000 2.498 368 A HA 0.057 4.381 4.320 0.006 0.000 0.239 368 A C 0.111 177.697 177.584 0.004 0.000 1.068 368 A CA -0.091 51.974 52.037 0.048 0.000 0.766 368 A CB 0.255 19.332 19.000 0.128 0.000 1.003 368 A HN 0.888 nan 8.150 nan 0.000 0.497 369 E N 2.214 122.342 120.200 -0.119 0.000 2.404 369 E HA 0.239 4.593 4.350 0.006 0.000 0.261 369 E C -0.128 176.415 176.600 -0.095 0.000 1.074 369 E CA -0.193 56.076 56.400 -0.219 0.000 0.917 369 E CB 0.453 29.890 29.700 -0.439 0.000 0.965 369 E HN 0.607 nan 8.360 nan 0.000 0.433 370 S N 3.114 118.712 115.700 -0.170 0.000 2.600 370 S HA 0.083 4.557 4.470 0.006 0.000 0.265 370 S C 1.453 175.908 174.600 -0.242 0.000 1.325 370 S CA -0.652 57.431 58.200 -0.195 0.000 1.002 370 S CB 0.652 63.657 63.200 -0.324 0.000 0.921 370 S HN 0.560 nan 8.310 nan 0.000 0.554 371 L N 1.320 122.295 121.223 -0.415 0.000 2.043 371 L HA -0.268 4.075 4.340 0.006 0.000 0.212 371 L C 1.517 178.139 176.870 -0.413 0.000 1.075 371 L CA 0.998 55.513 54.840 -0.543 0.000 0.752 371 L CB -1.028 40.357 42.059 -1.123 0.000 0.891 371 L HN 0.629 nan 8.230 nan 0.000 0.432 372 N N -0.090 118.259 118.700 -0.586 0.000 1.104 372 N HA -0.284 4.460 4.740 0.006 0.000 0.137 372 N C 1.125 176.546 175.510 -0.148 0.000 0.520 372 N CA 2.171 54.754 53.050 -0.778 0.000 0.935 372 N CB -1.449 36.101 38.487 -1.562 0.000 1.411 372 N HN 0.402 nan 8.380 nan 0.000 0.508 373 G N 0.727 109.530 108.800 0.005 0.000 3.181 373 G HA2 0.014 3.978 3.960 0.006 0.000 0.219 373 G HA3 0.014 3.978 3.960 0.006 0.000 0.219 373 G C 0.373 175.370 174.900 0.162 0.000 1.182 373 G CA 0.079 45.343 45.100 0.274 0.000 0.791 373 G HN 0.636 nan 8.290 nan 0.000 0.537 374 N N 0.944 119.711 118.700 0.111 0.000 2.411 374 N HA 0.084 4.828 4.740 0.006 0.000 0.265 374 N C -1.216 174.375 175.510 0.135 0.000 1.266 374 N CA -1.119 52.005 53.050 0.123 0.000 0.889 374 N CB 1.446 39.997 38.487 0.107 0.000 1.069 374 N HN -0.102 nan 8.380 nan 0.000 0.476 375 P HA -0.174 nan 4.420 nan 0.000 0.217 375 P C 1.227 178.562 177.300 0.057 0.000 1.148 375 P CA 0.593 63.735 63.100 0.071 0.000 0.828 375 P CB 0.209 31.942 31.700 0.054 0.000 0.783 376 L N -1.839 119.422 121.223 0.064 0.000 2.141 376 L HA -0.072 4.271 4.340 0.006 0.000 0.209 376 L C 2.163 179.075 176.870 0.069 0.000 1.094 376 L CA 1.518 56.386 54.840 0.046 0.000 0.763 376 L CB -1.209 40.868 42.059 0.031 0.000 0.908 376 L HN -0.095 nan 8.230 nan 0.000 0.437 377 F N -1.428 118.491 119.950 -0.052 0.000 2.186 377 F HA -0.207 4.323 4.527 0.006 0.000 0.299 377 F C 2.626 178.397 175.800 -0.048 0.000 1.090 377 F CA 1.399 59.369 58.000 -0.050 0.000 1.307 377 F CB -0.050 38.913 39.000 -0.063 0.000 1.019 377 F HN 0.077 nan 8.300 nan 0.000 0.489 378 S N 0.136 115.771 115.700 -0.107 0.000 2.383 378 S HA -0.210 4.264 4.470 0.006 0.000 0.227 378 S C 2.110 176.592 174.600 -0.197 0.000 1.026 378 S CA 1.327 59.410 58.200 -0.195 0.000 0.981 378 S CB -0.377 62.790 63.200 -0.056 0.000 0.818 378 S HN 0.465 nan 8.310 nan 0.000 0.472 379 K N 0.486 120.817 120.400 -0.115 0.000 2.148 379 K HA 0.020 4.344 4.320 0.006 0.000 0.204 379 K C 2.053 178.580 176.600 -0.122 0.000 1.050 379 K CA 1.038 57.276 56.287 -0.081 0.000 0.942 379 K CB -0.335 32.151 32.500 -0.023 0.000 0.724 379 K HN 0.361 nan 8.250 nan 0.000 0.446 380 A N 1.290 123.993 122.820 -0.196 0.000 1.898 380 A HA -0.083 4.241 4.320 0.006 0.000 0.216 380 A C 2.059 179.333 177.584 -0.518 0.000 1.181 380 A CA 1.050 52.910 52.037 -0.295 0.000 0.620 380 A CB -0.513 18.365 19.000 -0.203 0.000 0.819 380 A HN 0.276 nan 8.150 nan 0.000 0.442 381 L N -0.734 120.153 121.223 -0.561 0.000 2.017 381 L HA -0.190 4.154 4.340 0.006 0.000 0.208 381 L C 3.109 179.858 176.870 -0.202 0.000 1.073 381 L CA 1.162 55.764 54.840 -0.397 0.000 0.745 381 L CB -0.689 41.102 42.059 -0.446 0.000 0.894 381 L HN 0.432 nan 8.230 nan 0.000 0.432 382 A N 0.147 122.851 122.820 -0.195 0.000 1.902 382 A HA -0.291 4.033 4.320 0.006 0.000 0.217 382 A C 1.972 179.495 177.584 -0.102 0.000 1.181 382 A CA 2.143 54.094 52.037 -0.143 0.000 0.623 382 A CB -0.698 18.227 19.000 -0.125 0.000 0.818 382 A HN 0.466 nan 8.150 nan 0.000 0.443 383 D N -0.355 119.996 120.400 -0.083 0.000 2.117 383 D HA -0.123 4.520 4.640 0.006 0.000 0.197 383 D C 1.802 178.076 176.300 -0.045 0.000 0.987 383 D CA 1.225 55.236 54.000 0.017 0.000 0.829 383 D CB -0.202 40.671 40.800 0.121 0.000 0.961 383 D HN 0.408 nan 8.370 nan 0.000 0.460 384 L N -0.439 120.634 121.223 -0.249 0.000 2.046 384 L HA -0.150 4.194 4.340 0.006 0.000 0.208 384 L C 2.560 179.244 176.870 -0.310 0.000 1.077 384 L CA 0.653 55.291 54.840 -0.336 0.000 0.747 384 L CB -0.280 41.403 42.059 -0.627 0.000 0.896 384 L HN 0.058 nan 8.230 nan 0.000 0.432 385 V N -0.964 118.741 119.914 -0.348 0.000 2.307 385 V HA -0.353 3.771 4.120 0.006 0.000 0.245 385 V C 2.375 178.470 176.094 0.002 0.000 1.045 385 V CA 2.049 64.203 62.300 -0.244 0.000 1.024 385 V CB -0.759 30.932 31.823 -0.220 0.000 0.651 385 V HN 0.549 nan 8.190 nan 0.000 0.449 386 H N -0.056 118.950 119.070 -0.107 0.000 2.290 386 H HA -0.171 4.389 4.556 0.006 0.000 0.298 386 H C 2.519 177.833 175.328 -0.023 0.000 1.087 386 H CA 1.601 57.615 56.048 -0.055 0.000 1.291 386 H CB 0.223 29.954 29.762 -0.052 0.000 1.369 386 H HN 0.412 nan 8.280 nan 0.000 0.492 387 S N -0.644 115.037 115.700 -0.032 0.000 2.383 387 S HA -0.217 4.257 4.470 0.006 0.000 0.229 387 S C 1.863 176.452 174.600 -0.018 0.000 1.030 387 S CA 1.451 59.600 58.200 -0.085 0.000 1.002 387 S CB -0.452 62.736 63.200 -0.019 0.000 0.829 387 S HN 0.601 nan 8.310 nan 0.000 0.467 388 H N 1.539 120.560 119.070 -0.081 0.000 2.321 388 H HA 0.039 4.600 4.556 0.007 0.000 0.300 388 H C 1.833 177.145 175.328 -0.027 0.000 1.087 388 H CA 1.793 57.798 56.048 -0.072 0.000 1.319 388 H CB -0.427 29.250 29.762 -0.141 0.000 1.379 388 H HN 0.348 nan 8.280 nan 0.000 0.501 389 I N 0.277 120.789 120.570 -0.096 0.000 2.142 389 I HA -0.295 3.879 4.170 0.006 0.000 0.240 389 I C 2.514 178.581 176.117 -0.083 0.000 1.078 389 I CA 1.582 62.819 61.300 -0.105 0.000 1.343 389 I CB -0.439 37.598 38.000 0.061 0.000 1.046 389 I HN 0.416 nan 8.210 nan 0.000 0.405 390 Q N 0.463 120.240 119.800 -0.037 0.000 2.152 390 Q HA -0.231 4.112 4.340 0.006 0.000 0.206 390 Q C 2.344 178.301 176.000 -0.072 0.000 0.985 390 Q CA 2.246 58.017 55.803 -0.053 0.000 0.863 390 Q CB -0.258 28.408 28.738 -0.120 0.000 0.904 390 Q HN 0.621 nan 8.270 nan 0.000 0.422 391 S N -0.268 115.376 115.700 -0.093 0.000 2.453 391 S HA -0.123 4.351 4.470 0.006 0.000 0.231 391 S C 0.740 175.286 174.600 -0.090 0.000 1.005 391 S CA 0.961 59.114 58.200 -0.079 0.000 0.949 391 S CB -0.122 63.041 63.200 -0.061 0.000 0.774 391 S HN 0.520 nan 8.310 nan 0.000 0.510 392 N N 1.100 119.716 118.700 -0.140 0.000 2.900 392 N HA -0.199 4.545 4.740 0.006 0.000 0.240 392 N C -0.334 175.116 175.510 -0.101 0.000 0.953 392 N CA 1.198 54.177 53.050 -0.119 0.000 0.950 392 N CB -1.427 37.024 38.487 -0.061 0.000 1.102 392 N HN 0.958 nan 8.380 nan 0.000 0.593 393 E N 0.560 120.695 120.200 -0.108 0.000 2.404 393 E HA 0.123 4.477 4.350 0.006 0.000 0.261 393 E C 0.747 177.366 176.600 0.031 0.000 1.074 393 E CA -0.187 56.203 56.400 -0.017 0.000 0.917 393 E CB 0.600 30.318 29.700 0.031 0.000 0.965 393 E HN 0.314 nan 8.360 nan 0.000 0.433 394 L N 0.794 122.084 121.223 0.112 0.000 2.416 394 L HA 0.187 4.531 4.340 0.006 0.000 0.216 394 L C 0.608 177.644 176.870 0.276 0.000 1.098 394 L CA 0.087 55.051 54.840 0.208 0.000 0.840 394 L CB -0.053 42.115 42.059 0.182 0.000 0.981 394 L HN 0.844 nan 8.230 nan 0.000 0.462 395 C N -4.212 115.205 119.300 0.195 0.000 3.216 395 C HA 0.483 4.947 4.460 0.006 0.000 0.346 395 C C 0.249 175.297 174.990 0.097 0.000 1.384 395 C CA -1.108 57.989 59.018 0.131 0.000 1.208 395 C CB 0.845 28.632 27.740 0.078 0.000 1.483 395 C HN 0.211 nan 8.230 nan 0.000 0.453 396 S N 0.596 116.332 115.700 0.060 0.000 2.600 396 S HA 0.326 4.800 4.470 0.006 0.000 0.265 396 S C 0.851 175.465 174.600 0.024 0.000 1.325 396 S CA 0.625 58.855 58.200 0.050 0.000 1.002 396 S CB 1.059 64.284 63.200 0.042 0.000 0.921 396 S HN 1.199 nan 8.310 nan 0.000 0.554 397 K N 0.546 120.958 120.400 0.021 0.000 2.148 397 K HA -0.033 4.290 4.320 0.006 0.000 0.204 397 K C 2.101 178.692 176.600 -0.016 0.000 1.050 397 K CA 1.439 57.731 56.287 0.010 0.000 0.942 397 K CB -0.363 32.145 32.500 0.013 0.000 0.724 397 K HN 0.611 nan 8.250 nan 0.000 0.446 398 Q N 0.052 119.831 119.800 -0.036 0.000 2.226 398 Q HA -0.114 4.230 4.340 0.006 0.000 0.204 398 Q C 1.906 177.825 176.000 -0.134 0.000 0.975 398 Q CA 0.924 56.679 55.803 -0.081 0.000 0.866 398 Q CB -0.256 28.422 28.738 -0.101 0.000 0.915 398 Q HN 0.293 nan 8.270 nan 0.000 0.440 399 L N 1.072 122.217 121.223 -0.131 0.000 2.201 399 L HA -0.102 4.242 4.340 0.006 0.000 0.212 399 L C 2.189 179.025 176.870 -0.056 0.000 1.105 399 L CA 1.933 56.687 54.840 -0.142 0.000 0.775 399 L CB -0.695 41.304 42.059 -0.100 0.000 0.913 399 L HN 0.282 nan 8.230 nan 0.000 0.440 400 T N -2.897 111.642 114.554 -0.024 0.000 3.098 400 T HA -0.035 4.318 4.350 0.006 0.000 0.266 400 T C 0.517 175.211 174.700 -0.009 0.000 1.145 400 T CA 0.236 62.337 62.100 0.002 0.000 1.092 400 T CB -0.399 68.477 68.868 0.012 0.000 0.908 400 T HN 0.089 nan 8.240 nan 0.000 0.526 401 L N 1.660 122.864 121.223 -0.031 0.000 2.343 401 L HA 0.626 4.970 4.340 0.006 0.000 0.278 401 L C -0.541 176.307 176.870 -0.036 0.000 0.996 401 L CA -0.564 54.259 54.840 -0.028 0.000 0.831 401 L CB 1.921 43.963 42.059 -0.028 0.000 1.232 401 L HN 0.018 nan 8.230 nan 0.000 0.413 402 S N 2.459 118.149 115.700 -0.017 0.000 2.632 402 S HA 0.358 4.832 4.470 0.006 0.000 0.267 402 S C -0.126 174.472 174.600 -0.002 0.000 1.276 402 S CA -0.612 57.584 58.200 -0.006 0.000 0.998 402 S CB 0.719 63.921 63.200 0.003 0.000 0.953 402 S HN 0.797 nan 8.310 nan 0.000 0.547 403 C N 3.148 122.454 119.300 0.010 0.000 2.563 403 C HA 0.076 4.539 4.460 0.006 0.000 0.411 403 C C -0.743 174.248 174.990 0.001 0.000 1.386 403 C CA -0.736 58.288 59.018 0.009 0.000 1.703 403 C CB -0.724 27.025 27.740 0.014 0.000 2.596 403 C HN 0.712 nan 8.230 nan 0.000 0.605 404 P HA -0.067 nan 4.420 nan 0.000 0.219 404 P C 0.754 178.051 177.300 -0.005 0.000 1.146 404 P CA 1.363 64.461 63.100 -0.003 0.000 0.808 404 P CB 0.081 31.778 31.700 -0.004 0.000 0.779 405 L N -2.139 119.080 121.223 -0.006 0.000 2.818 405 L HA 0.193 4.536 4.340 0.006 0.000 0.243 405 L C 0.609 177.474 176.870 -0.009 0.000 1.185 405 L CA -0.678 54.157 54.840 -0.009 0.000 0.988 405 L CB -0.259 41.791 42.059 -0.014 0.000 1.292 405 L HN -0.042 nan 8.230 nan 0.000 0.519 406 C N 1.588 120.886 119.300 -0.005 0.000 2.538 406 C HA 0.114 4.578 4.460 0.006 0.000 0.408 406 C C 1.693 176.680 174.990 -0.005 0.000 1.421 406 C CA 0.079 59.095 59.018 -0.003 0.000 1.642 406 C CB 0.018 27.760 27.740 0.003 0.000 2.553 406 C HN 0.425 nan 8.230 nan 0.000 0.604 407 V N 3.593 123.502 119.914 -0.007 0.000 3.078 407 V HA 0.370 4.494 4.120 0.006 0.000 0.344 407 V C 0.164 176.256 176.094 -0.003 0.000 1.409 407 V CA -0.066 62.230 62.300 -0.006 0.000 1.146 407 V CB -0.731 31.086 31.823 -0.009 0.000 1.126 407 V HN 0.845 nan 8.190 nan 0.000 0.513 408 N N 3.026 121.725 118.700 -0.001 0.000 2.469 408 N HA 0.478 5.222 4.740 0.006 0.000 0.253 408 N C -1.137 174.375 175.510 0.003 0.000 0.970 408 N CA -1.959 51.092 53.050 0.003 0.000 0.940 408 N CB 2.421 40.910 38.487 0.003 0.000 1.128 408 N HN 0.167 nan 8.380 nan 0.000 0.503 409 P HA -0.127 nan 4.420 nan 0.000 0.219 409 P C 1.155 178.450 177.300 -0.009 0.000 1.146 409 P CA 0.784 63.886 63.100 0.004 0.000 0.808 409 P CB 0.578 32.288 31.700 0.017 0.000 0.779 410 V N 0.287 120.201 119.914 0.001 0.000 2.427 410 V HA -0.226 3.898 4.120 0.006 0.000 0.248 410 V C 2.956 178.982 176.094 -0.114 0.000 1.051 410 V CA 1.757 64.039 62.300 -0.029 0.000 1.048 410 V CB -1.637 30.222 31.823 0.060 0.000 0.666 410 V HN 0.179 nan 8.190 nan 0.000 0.456 411 C N -0.285 118.989 119.300 -0.044 0.000 2.385 411 C HA -0.220 4.244 4.460 0.006 0.000 0.275 411 C C 2.920 177.876 174.990 -0.057 0.000 1.207 411 C CA 1.114 60.116 59.018 -0.026 0.000 1.760 411 C CB -1.255 26.489 27.740 0.007 0.000 2.051 411 C HN 0.480 nan 8.230 nan 0.000 0.467 412 R N 0.522 120.983 120.500 -0.064 0.000 2.091 412 R HA -0.121 4.223 4.340 0.006 0.000 0.238 412 R C 2.172 178.402 176.300 -0.117 0.000 1.136 412 R CA 1.362 57.426 56.100 -0.060 0.000 0.959 412 R CB -0.409 29.866 30.300 -0.042 0.000 0.856 412 R HN 0.634 nan 8.270 nan 0.000 0.437 413 E N -0.365 119.677 120.200 -0.263 0.000 2.028 413 E HA -0.101 4.253 4.350 0.006 0.000 0.191 413 E C 2.038 178.313 176.600 -0.542 0.000 0.988 413 E CA 1.488 57.580 56.400 -0.513 0.000 0.799 413 E CB -0.522 28.551 29.700 -1.044 0.000 0.755 413 E HN 0.284 nan 8.360 nan 0.000 0.447 414 T N 1.913 116.138 114.554 -0.548 0.000 2.665 414 T HA -0.202 4.152 4.350 0.006 0.000 0.268 414 T C 1.910 176.756 174.700 0.244 0.000 1.035 414 T CA 1.827 63.865 62.100 -0.104 0.000 1.151 414 T CB -0.143 68.749 68.868 0.040 0.000 0.862 414 T HN 0.155 nan 8.240 nan 0.000 0.438 415 K N 0.661 121.145 120.400 0.140 0.000 2.009 415 K HA -0.144 4.180 4.320 0.006 0.000 0.210 415 K C 2.709 179.437 176.600 0.213 0.000 1.049 415 K CA 1.708 58.109 56.287 0.191 0.000 0.929 415 K CB -0.410 32.137 32.500 0.079 0.000 0.714 415 K HN 0.233 nan 8.250 nan 0.000 0.440 416 S N -0.117 115.647 115.700 0.107 0.000 2.399 416 S HA -0.173 4.301 4.470 0.006 0.000 0.231 416 S C 1.697 176.355 174.600 0.096 0.000 1.022 416 S CA 1.125 59.374 58.200 0.081 0.000 0.983 416 S CB -0.491 62.727 63.200 0.030 0.000 0.803 416 S HN 0.454 nan 8.310 nan 0.000 0.480 417 F N 0.933 120.862 119.950 -0.034 0.000 2.161 417 F HA -0.091 4.440 4.527 0.006 0.000 0.300 417 F C 1.370 177.009 175.800 -0.267 0.000 1.089 417 F CA 1.736 59.639 58.000 -0.161 0.000 1.282 417 F CB -0.309 38.546 39.000 -0.241 0.000 1.010 417 F HN 0.303 nan 8.300 nan 0.000 0.485 418 F N -0.257 119.804 119.950 0.184 0.000 2.387 418 F HA -0.005 4.528 4.527 0.009 0.000 0.294 418 F C 2.617 178.449 175.800 0.052 0.000 1.093 418 F CA 1.167 59.245 58.000 0.130 0.000 1.420 418 F CB -1.111 38.043 39.000 0.257 0.000 1.086 418 F HN -0.045 nan 8.300 nan 0.000 0.531 419 T N -3.854 110.828 114.554 0.212 0.000 3.118 419 T HA -0.068 4.286 4.350 0.006 0.000 0.260 419 T C 1.919 176.645 174.700 0.042 0.000 1.139 419 T CA 1.026 63.197 62.100 0.119 0.000 1.085 419 T CB -0.208 68.720 68.868 0.101 0.000 0.934 419 T HN 0.170 nan 8.240 nan 0.000 0.518 420 S N 0.070 115.761 115.700 -0.015 0.000 2.458 420 S HA 0.094 4.568 4.470 0.006 0.000 0.223 420 S C 0.929 175.478 174.600 -0.085 0.000 1.019 420 S CA -0.289 57.875 58.200 -0.060 0.000 0.937 420 S CB -0.334 62.806 63.200 -0.099 0.000 0.788 420 S HN 0.399 nan 8.310 nan 0.000 0.511 421 Q N 2.698 122.432 119.800 -0.110 0.000 2.283 421 Q HA 0.003 4.347 4.340 0.006 0.000 0.301 421 Q C 0.132 176.110 176.000 -0.036 0.000 1.063 421 Q CA 0.568 56.317 55.803 -0.089 0.000 0.952 421 Q CB 0.384 29.097 28.738 -0.041 0.000 1.166 421 Q HN 0.722 nan 8.270 nan 0.000 0.381 422 Q N 2.377 122.153 119.800 -0.040 0.000 2.230 422 Q HA 0.587 4.931 4.340 0.006 0.000 0.248 422 Q C 0.254 176.244 176.000 -0.017 0.000 0.915 422 Q CA -0.872 54.916 55.803 -0.025 0.000 0.900 422 Q CB 1.551 30.272 28.738 -0.028 0.000 1.229 422 Q HN 0.512 nan 8.270 nan 0.000 0.439 423 L N 0.000 121.215 121.223 -0.013 0.000 2.949 423 L HA 0.000 4.344 4.340 0.006 0.000 0.249 423 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 423 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502