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 3hcr_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.287 176.300 -0.021 0.000 0.893 65 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 65 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 66 K N 3.115 123.503 120.400 -0.020 0.000 2.202 66 K HA 0.309 4.631 4.320 0.003 0.000 0.264 66 K C -2.117 174.469 176.600 -0.024 0.000 1.010 66 K CA -1.511 54.765 56.287 -0.018 0.000 0.940 66 K CB 0.630 33.122 32.500 -0.013 0.000 0.983 66 K HN 0.402 nan 8.250 nan 0.000 0.475 67 P HA 0.041 nan 4.420 nan 0.000 0.276 67 P C -0.535 176.747 177.300 -0.030 0.000 1.235 67 P CA 0.024 63.114 63.100 -0.016 0.000 0.772 67 P CB 1.470 33.184 31.700 0.023 0.000 0.871 68 K N 2.179 122.537 120.400 -0.071 0.000 2.108 68 K HA 0.080 4.402 4.320 0.003 0.000 0.204 68 K C 0.158 176.702 176.600 -0.094 0.000 1.036 68 K CA 0.799 57.030 56.287 -0.092 0.000 0.965 68 K CB 0.140 32.562 32.500 -0.131 0.000 0.804 68 K HN 0.358 nan 8.250 nan 0.000 0.454 69 T N 0.992 115.469 114.554 -0.129 0.000 2.756 69 T HA 0.429 4.781 4.350 0.003 0.000 0.290 69 T C -0.386 174.348 174.700 0.057 0.000 0.985 69 T CA -0.757 61.307 62.100 -0.060 0.000 0.955 69 T CB 1.490 70.313 68.868 -0.074 0.000 0.930 69 T HN 0.331 nan 8.240 nan 0.000 0.451 70 G N 2.374 111.205 108.800 0.050 0.000 2.356 70 G HA2 0.623 4.585 3.960 0.003 0.000 0.322 70 G HA3 0.623 4.585 3.960 0.003 0.000 0.322 70 G C -0.743 174.247 174.900 0.150 0.000 1.125 70 G CA -0.575 44.622 45.100 0.161 0.000 0.885 70 G HN 0.627 nan 8.290 nan 0.000 0.467 71 I N 1.989 122.735 120.570 0.292 0.000 2.382 71 I HA 0.220 4.391 4.170 0.003 0.000 0.285 71 I C -0.402 175.929 176.117 0.357 0.000 1.007 71 I CA -0.627 60.842 61.300 0.282 0.000 1.142 71 I CB 1.851 40.018 38.000 0.279 0.000 1.289 71 I HN 0.284 nan 8.210 nan 0.000 0.453 72 L N 7.811 129.217 121.223 0.305 0.000 2.261 72 L HA 0.515 4.857 4.340 0.003 0.000 0.289 72 L C -0.405 176.631 176.870 0.277 0.000 1.059 72 L CA -0.024 55.000 54.840 0.307 0.000 0.816 72 L CB 0.398 42.655 42.059 0.329 0.000 1.191 72 L HN 0.507 nan 8.230 nan 0.000 0.431 73 M N 6.730 126.450 119.600 0.200 0.000 2.108 73 M HA 0.325 4.807 4.480 0.003 0.000 0.347 73 M C -0.795 175.545 176.300 0.068 0.000 1.326 73 M CA 0.020 55.357 55.300 0.062 0.000 1.126 73 M CB 0.478 33.068 32.600 -0.016 0.000 1.606 73 M HN 0.451 nan 8.290 nan 0.000 0.462 74 L N 3.876 125.147 121.223 0.080 0.000 2.307 74 L HA 0.586 4.927 4.340 0.003 0.000 0.282 74 L C 0.176 177.094 176.870 0.080 0.000 1.051 74 L CA -0.453 54.464 54.840 0.128 0.000 0.804 74 L CB 0.843 43.007 42.059 0.175 0.000 1.197 74 L HN 0.700 nan 8.230 nan 0.000 0.431 75 N N 1.504 120.301 118.700 0.161 0.000 3.127 75 N HA 0.224 4.965 4.740 0.003 0.000 0.239 75 N C 0.134 175.723 175.510 0.130 0.000 1.407 75 N CA -0.573 52.485 53.050 0.013 0.000 0.891 75 N CB 1.537 40.006 38.487 -0.030 0.000 1.447 75 N HN 0.671 nan 8.380 nan 0.000 0.507 76 M N 0.149 119.823 119.600 0.122 0.000 2.394 76 M HA 0.258 4.740 4.480 0.003 0.000 0.264 76 M C 1.024 177.300 176.300 -0.039 0.000 1.073 76 M CA 1.381 56.692 55.300 0.018 0.000 1.111 76 M CB -0.596 32.154 32.600 0.251 0.000 1.401 76 M HN 0.599 nan 8.290 nan 0.000 0.448 77 G N 0.145 108.735 108.800 -0.350 0.000 2.741 77 G HA2 0.169 4.131 3.960 0.003 0.000 0.222 77 G HA3 0.169 4.131 3.960 0.003 0.000 0.222 77 G C -0.342 174.365 174.900 -0.321 0.000 1.364 77 G CA -0.578 43.906 45.100 -1.028 0.000 0.866 77 G HN 1.162 nan 8.290 nan 0.000 0.555 78 G N -0.978 107.590 108.800 -0.386 0.000 2.667 78 G HA2 0.828 4.790 3.960 0.003 0.000 0.294 78 G HA3 0.828 4.790 3.960 0.003 0.000 0.294 78 G C -3.113 171.491 174.900 -0.493 0.000 1.467 78 G CA 0.074 44.894 45.100 -0.468 0.000 0.852 78 G HN 0.872 nan 8.290 nan 0.000 0.521 79 P HA 0.084 nan 4.420 nan 0.000 0.266 79 P C 0.444 177.503 177.300 -0.400 0.000 1.215 79 P CA 0.253 63.033 63.100 -0.533 0.000 0.763 79 P CB 1.964 33.242 31.700 -0.703 0.000 0.806 80 E N 2.657 122.746 120.200 -0.185 0.000 2.150 80 E HA -0.080 4.272 4.350 0.003 0.000 0.193 80 E C 0.457 176.990 176.600 -0.111 0.000 0.985 80 E CA 1.014 57.348 56.400 -0.109 0.000 0.814 80 E CB 0.349 30.035 29.700 -0.023 0.000 0.752 80 E HN 0.634 nan 8.360 nan 0.000 0.466 81 T N -3.892 110.594 114.554 -0.112 0.000 2.838 81 T HA 0.313 4.665 4.350 0.003 0.000 0.292 81 T C 0.978 175.620 174.700 -0.097 0.000 1.113 81 T CA -0.805 61.247 62.100 -0.079 0.000 1.008 81 T CB 0.798 69.646 68.868 -0.033 0.000 1.259 81 T HN 0.012 nan 8.240 nan 0.000 0.520 82 L N 0.461 121.654 121.223 -0.050 0.000 2.362 82 L HA 0.140 4.482 4.340 0.003 0.000 0.219 82 L C 2.631 179.500 176.870 -0.001 0.000 1.134 82 L CA 1.326 56.151 54.840 -0.024 0.000 0.807 82 L CB -0.776 41.292 42.059 0.015 0.000 0.927 82 L HN 1.011 nan 8.230 nan 0.000 0.447 83 G N -0.887 107.913 108.800 0.001 0.000 2.511 83 G HA2 -0.146 3.815 3.960 0.003 0.000 0.217 83 G HA3 -0.146 3.815 3.960 0.003 0.000 0.217 83 G C 1.005 175.934 174.900 0.048 0.000 1.133 83 G CA 0.151 45.267 45.100 0.026 0.000 0.792 83 G HN 0.296 nan 8.290 nan 0.000 0.539 84 D N 0.447 120.859 120.400 0.021 0.000 2.340 84 D HA 0.045 4.686 4.640 0.003 0.000 0.220 84 D C 2.343 178.686 176.300 0.071 0.000 1.039 84 D CA -0.012 54.019 54.000 0.051 0.000 0.866 84 D CB 0.783 41.591 40.800 0.014 0.000 0.913 84 D HN 0.175 nan 8.370 nan 0.000 0.523 85 V N 0.872 120.819 119.914 0.056 0.000 2.358 85 V HA -0.231 3.891 4.120 0.003 0.000 0.246 85 V C 2.426 178.656 176.094 0.226 0.000 1.047 85 V CA 1.397 63.766 62.300 0.114 0.000 1.035 85 V CB -0.538 31.349 31.823 0.106 0.000 0.658 85 V HN 0.410 nan 8.190 nan 0.000 0.452 86 H N 0.513 119.655 119.070 0.121 0.000 2.293 86 H HA -0.174 4.383 4.556 0.003 0.000 0.300 86 H C 2.025 177.427 175.328 0.123 0.000 1.082 86 H CA 2.132 58.247 56.048 0.112 0.000 1.308 86 H CB -0.075 29.732 29.762 0.074 0.000 1.375 86 H HN 0.379 nan 8.280 nan 0.000 0.495 87 D N 0.058 120.583 120.400 0.209 0.000 2.178 87 D HA -0.125 4.517 4.640 0.003 0.000 0.202 87 D C 2.078 178.428 176.300 0.084 0.000 0.974 87 D CA 0.536 54.619 54.000 0.139 0.000 0.841 87 D CB -0.680 40.244 40.800 0.207 0.000 0.953 87 D HN 0.346 nan 8.370 nan 0.000 0.478 88 F N 1.403 121.348 119.950 -0.009 0.000 2.075 88 F HA -0.132 4.397 4.527 0.003 0.000 0.297 88 F C 2.044 177.780 175.800 -0.107 0.000 1.113 88 F CA 1.256 59.244 58.000 -0.019 0.000 1.218 88 F CB -0.419 38.571 39.000 -0.017 0.000 0.984 88 F HN -0.131 nan 8.300 nan 0.000 0.472 89 L N 0.046 121.187 121.223 -0.136 0.000 2.083 89 L HA -0.211 4.131 4.340 0.003 0.000 0.209 89 L C 2.609 179.360 176.870 -0.199 0.000 1.083 89 L CA 0.722 55.417 54.840 -0.241 0.000 0.752 89 L CB -0.861 41.251 42.059 0.088 0.000 0.899 89 L HN 0.336 nan 8.230 nan 0.000 0.433 90 L N 0.621 121.726 121.223 -0.198 0.000 1.971 90 L HA -0.269 4.072 4.340 0.003 0.000 0.215 90 L C 2.708 179.499 176.870 -0.132 0.000 1.072 90 L CA 2.047 56.795 54.840 -0.153 0.000 0.758 90 L CB -0.738 41.207 42.059 -0.191 0.000 0.889 90 L HN 0.305 nan 8.230 nan 0.000 0.433 91 R N -0.495 119.906 120.500 -0.164 0.000 2.120 91 R HA -0.181 4.161 4.340 0.003 0.000 0.234 91 R C 2.270 178.345 176.300 -0.375 0.000 1.123 91 R CA 1.350 57.372 56.100 -0.130 0.000 0.975 91 R CB -0.330 29.980 30.300 0.016 0.000 0.866 91 R HN 0.430 nan 8.270 nan 0.000 0.446 92 L N -0.078 120.638 121.223 -0.845 0.000 2.005 92 L HA -0.114 4.228 4.340 0.003 0.000 0.207 92 L C 1.668 178.051 176.870 -0.812 0.000 1.072 92 L CA 1.531 55.523 54.840 -1.413 0.000 0.744 92 L CB -0.165 40.900 42.059 -1.657 0.000 0.895 92 L HN 0.032 nan 8.230 nan 0.000 0.433 93 F N -0.588 119.132 119.950 -0.383 0.000 2.546 93 F HA -0.096 4.432 4.527 0.003 0.000 0.298 93 F C 1.932 177.646 175.800 -0.144 0.000 1.120 93 F CA 0.544 58.413 58.000 -0.218 0.000 1.456 93 F CB -0.117 38.786 39.000 -0.162 0.000 1.088 93 F HN 0.070 nan 8.300 nan 0.000 0.572 94 L N -0.859 120.351 121.223 -0.021 0.000 2.509 94 L HA 0.002 4.344 4.340 0.003 0.000 0.222 94 L C 0.492 177.362 176.870 0.000 0.000 1.123 94 L CA 0.037 54.881 54.840 0.007 0.000 0.856 94 L CB -0.230 41.834 42.059 0.009 0.000 0.985 94 L HN -0.115 nan 8.230 nan 0.000 0.456 95 D N 0.563 120.940 120.400 -0.039 0.000 2.349 95 D HA -0.053 4.589 4.640 0.003 0.000 0.266 95 D C 1.191 177.496 176.300 0.008 0.000 1.293 95 D CA 0.213 54.224 54.000 0.018 0.000 0.926 95 D CB 1.006 41.844 40.800 0.063 0.000 1.090 95 D HN -0.160 nan 8.370 nan 0.000 0.502 96 R N 2.280 122.794 120.500 0.023 0.000 2.235 96 R HA -0.012 4.330 4.340 0.003 0.000 0.213 96 R C 0.892 177.199 176.300 0.012 0.000 1.059 96 R CA 0.814 56.924 56.100 0.018 0.000 0.997 96 R CB 0.193 30.508 30.300 0.024 0.000 0.884 96 R HN 0.444 nan 8.270 nan 0.000 0.462 97 D N -0.696 119.715 120.400 0.018 0.000 2.289 97 D HA -0.093 4.549 4.640 0.003 0.000 0.207 97 D C 1.458 177.746 176.300 -0.020 0.000 0.966 97 D CA 0.542 54.546 54.000 0.008 0.000 0.868 97 D CB 0.231 41.043 40.800 0.020 0.000 0.943 97 D HN 0.162 nan 8.370 nan 0.000 0.514 98 L N 0.079 121.290 121.223 -0.020 0.000 2.221 98 L HA 0.196 4.538 4.340 0.003 0.000 0.202 98 L C 0.502 177.334 176.870 -0.064 0.000 1.074 98 L CA 0.957 55.764 54.840 -0.054 0.000 0.795 98 L CB 0.065 42.087 42.059 -0.060 0.000 0.960 98 L HN -0.076 nan 8.230 nan 0.000 0.458 99 M N -2.774 116.802 119.600 -0.039 0.000 2.534 99 M HA 0.469 4.951 4.480 0.003 0.000 0.280 99 M C -1.150 175.149 176.300 -0.001 0.000 1.217 99 M CA -0.562 54.725 55.300 -0.022 0.000 0.893 99 M CB 1.696 34.296 32.600 0.000 0.000 1.730 99 M HN -0.312 nan 8.290 nan 0.000 0.483 100 T N 3.024 117.579 114.554 0.001 0.000 2.809 100 T HA 0.757 5.108 4.350 0.003 0.000 0.284 100 T C -0.768 173.941 174.700 0.015 0.000 0.992 100 T CA -0.542 61.562 62.100 0.008 0.000 0.957 100 T CB 0.999 69.867 68.868 0.000 0.000 0.942 100 T HN 0.546 nan 8.240 nan 0.000 0.439 101 L N 3.930 125.167 121.223 0.023 0.000 2.301 101 L HA 0.620 4.962 4.340 0.003 0.000 0.264 101 L C -2.359 174.520 176.870 0.015 0.000 1.016 101 L CA -2.734 52.120 54.840 0.023 0.000 0.821 101 L CB 1.793 43.874 42.059 0.036 0.000 1.346 101 L HN 0.347 nan 8.230 nan 0.000 0.429 102 P HA 0.241 nan 4.420 nan 0.000 0.275 102 P C 0.010 177.312 177.300 0.003 0.000 1.227 102 P CA -0.381 62.721 63.100 0.003 0.000 0.781 102 P CB 0.369 32.068 31.700 -0.002 0.000 0.906 103 I N -1.334 119.237 120.570 0.002 0.000 5.071 103 I HA -0.364 3.808 4.170 0.003 0.000 0.126 103 I C 0.955 177.078 176.117 0.009 0.000 1.290 103 I CA 0.575 61.876 61.300 0.002 0.000 2.644 103 I CB -1.409 36.587 38.000 -0.007 0.000 2.208 103 I HN 0.472 nan 8.210 nan 0.000 0.322 104 Q N 2.514 122.324 119.800 0.016 0.000 2.096 104 Q HA -0.227 4.115 4.340 0.003 0.000 0.204 104 Q C 1.667 177.686 176.000 0.031 0.000 0.982 104 Q CA 2.603 58.422 55.803 0.027 0.000 0.850 104 Q CB 0.043 28.800 28.738 0.031 0.000 0.901 104 Q HN 0.835 nan 8.270 nan 0.000 0.422 105 N N -0.201 118.515 118.700 0.026 0.000 2.430 105 N HA -0.136 4.606 4.740 0.003 0.000 0.186 105 N C 0.992 176.521 175.510 0.031 0.000 1.032 105 N CA 1.014 54.081 53.050 0.029 0.000 0.893 105 N CB 0.170 38.671 38.487 0.023 0.000 0.957 105 N HN 0.152 nan 8.380 nan 0.000 0.442 106 K N -0.679 119.736 120.400 0.025 0.000 2.287 106 K HA 0.164 4.486 4.320 0.003 0.000 0.199 106 K C 1.537 178.159 176.600 0.036 0.000 1.061 106 K CA 0.070 56.371 56.287 0.023 0.000 0.976 106 K CB -0.370 32.131 32.500 0.001 0.000 0.898 106 K HN 0.085 nan 8.250 nan 0.000 0.492 107 L N 1.752 122.993 121.223 0.031 0.000 2.109 107 L HA 0.037 4.379 4.340 0.003 0.000 0.207 107 L C 2.183 179.089 176.870 0.060 0.000 1.086 107 L CA 1.422 56.292 54.840 0.050 0.000 0.760 107 L CB -0.775 41.300 42.059 0.025 0.000 0.910 107 L HN 0.119 nan 8.230 nan 0.000 0.437 108 A N 0.313 123.157 122.820 0.039 0.000 1.859 108 A HA -0.171 4.151 4.320 0.003 0.000 0.217 108 A C 0.084 177.672 177.584 0.006 0.000 1.198 108 A CA 2.147 54.201 52.037 0.028 0.000 0.629 108 A CB -2.085 16.957 19.000 0.071 0.000 0.830 108 A HN 0.366 nan 8.150 nan 0.000 0.446 109 P HA -0.189 nan 4.420 nan 0.000 0.216 109 P C 1.432 178.783 177.300 0.086 0.000 1.154 109 P CA 1.348 64.493 63.100 0.074 0.000 0.865 109 P CB -0.140 31.624 31.700 0.108 0.000 0.789 110 F N 0.028 119.948 119.950 -0.050 0.000 2.084 110 F HA -0.146 4.382 4.527 0.003 0.000 0.296 110 F C 2.091 177.813 175.800 -0.130 0.000 1.111 110 F CA 1.384 59.346 58.000 -0.064 0.000 1.224 110 F CB -0.971 37.989 39.000 -0.067 0.000 0.991 110 F HN -0.247 nan 8.300 nan 0.000 0.471 111 I N 0.487 120.874 120.570 -0.306 0.000 2.151 111 I HA -0.376 3.796 4.170 0.003 0.000 0.243 111 I C 2.713 178.491 176.117 -0.566 0.000 1.080 111 I CA 1.414 62.348 61.300 -0.610 0.000 1.339 111 I CB -1.115 36.336 38.000 -0.915 0.000 1.039 111 I HN 0.273 nan 8.210 nan 0.000 0.409 112 A N 0.402 122.996 122.820 -0.377 0.000 1.883 112 A HA -0.251 4.070 4.320 0.003 0.000 0.217 112 A C 2.398 179.905 177.584 -0.129 0.000 1.186 112 A CA 1.733 53.668 52.037 -0.170 0.000 0.624 112 A CB -0.473 18.419 19.000 -0.180 0.000 0.822 112 A HN 0.224 nan 8.150 nan 0.000 0.444 113 K N -0.515 119.824 120.400 -0.102 0.000 2.097 113 K HA -0.078 4.244 4.320 0.003 0.000 0.205 113 K C 2.197 178.719 176.600 -0.129 0.000 1.050 113 K CA 1.435 57.726 56.287 0.008 0.000 0.938 113 K CB -0.263 32.259 32.500 0.036 0.000 0.718 113 K HN 0.512 nan 8.250 nan 0.000 0.442 114 R N 0.353 120.643 120.500 -0.349 0.000 2.189 114 R HA -0.018 4.323 4.340 0.003 0.000 0.223 114 R C 1.800 177.974 176.300 -0.209 0.000 1.092 114 R CA 1.131 57.003 56.100 -0.380 0.000 0.989 114 R CB 0.177 30.044 30.300 -0.721 0.000 0.876 114 R HN 0.048 nan 8.270 nan 0.000 0.457 115 R N -1.681 118.726 120.500 -0.155 0.000 2.308 115 R HA 0.132 4.474 4.340 0.003 0.000 0.202 115 R C 1.629 177.946 176.300 0.028 0.000 0.898 115 R CA 0.512 56.582 56.100 -0.050 0.000 1.046 115 R CB 0.417 30.713 30.300 -0.006 0.000 1.026 115 R HN 0.123 nan 8.270 nan 0.000 0.512 116 T N 1.994 116.573 114.554 0.043 0.000 2.653 116 T HA -0.123 4.229 4.350 0.003 0.000 0.268 116 T C -1.109 173.639 174.700 0.081 0.000 1.035 116 T CA 1.490 63.648 62.100 0.097 0.000 1.154 116 T CB -0.835 68.113 68.868 0.133 0.000 0.862 116 T HN 0.148 nan 8.240 nan 0.000 0.441 117 P HA -0.120 nan 4.420 nan 0.000 0.214 117 P C 1.526 178.847 177.300 0.036 0.000 1.163 117 P CA 1.254 64.375 63.100 0.035 0.000 0.889 117 P CB -0.041 31.667 31.700 0.012 0.000 0.790 118 K N -0.337 120.076 120.400 0.023 0.000 2.032 118 K HA -0.153 4.169 4.320 0.003 0.000 0.209 118 K C 1.877 178.494 176.600 0.029 0.000 1.048 118 K CA 1.605 57.900 56.287 0.013 0.000 0.927 118 K CB -0.467 32.031 32.500 -0.003 0.000 0.712 118 K HN -0.057 nan 8.250 nan 0.000 0.441 119 I N 1.653 122.266 120.570 0.072 0.000 2.315 119 I HA -0.207 3.965 4.170 0.003 0.000 0.248 119 I C 2.280 178.511 176.117 0.190 0.000 1.117 119 I CA 1.349 62.722 61.300 0.121 0.000 1.404 119 I CB -1.255 36.879 38.000 0.223 0.000 1.071 119 I HN 0.341 nan 8.210 nan 0.000 0.419 120 Q N 0.353 120.247 119.800 0.158 0.000 2.084 120 Q HA -0.253 4.088 4.340 0.003 0.000 0.202 120 Q C 2.147 178.215 176.000 0.113 0.000 0.978 120 Q CA 1.645 57.539 55.803 0.151 0.000 0.844 120 Q CB -0.127 28.668 28.738 0.095 0.000 0.898 120 Q HN 0.360 nan 8.270 nan 0.000 0.426 121 E N 0.755 120.992 120.200 0.063 0.000 2.085 121 E HA -0.220 4.132 4.350 0.003 0.000 0.194 121 E C 1.978 178.583 176.600 0.008 0.000 0.994 121 E CA 1.413 57.831 56.400 0.029 0.000 0.801 121 E CB 0.018 29.724 29.700 0.010 0.000 0.743 121 E HN 0.192 nan 8.360 nan 0.000 0.453 122 Q N -0.641 119.145 119.800 -0.024 0.000 2.050 122 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 122 Q C 2.254 178.176 176.000 -0.131 0.000 0.980 122 Q CA 1.572 57.306 55.803 -0.115 0.000 0.840 122 Q CB -0.675 27.937 28.738 -0.209 0.000 0.898 122 Q HN 0.525 nan 8.270 nan 0.000 0.424 123 Y N 0.484 120.772 120.300 -0.020 0.000 2.352 123 Y HA -0.144 4.408 4.550 0.003 0.000 0.292 123 Y C 2.618 178.506 175.900 -0.020 0.000 1.136 123 Y CA 1.109 59.193 58.100 -0.027 0.000 1.227 123 Y CB -0.012 38.422 38.460 -0.044 0.000 0.991 123 Y HN 0.081 nan 8.280 nan 0.000 0.545 124 R N 0.416 120.989 120.500 0.121 0.000 2.075 124 R HA -0.127 4.215 4.340 0.003 0.000 0.232 124 R C 1.976 178.298 176.300 0.036 0.000 1.126 124 R CA 0.927 57.068 56.100 0.068 0.000 0.963 124 R CB 0.036 30.364 30.300 0.047 0.000 0.858 124 R HN 0.080 nan 8.270 nan 0.000 0.435 125 R N 0.969 121.476 120.500 0.011 0.000 2.241 125 R HA -0.103 4.239 4.340 0.003 0.000 0.224 125 R C 1.760 178.053 176.300 -0.011 0.000 1.101 125 R CA 1.052 57.145 56.100 -0.011 0.000 0.995 125 R CB -0.427 29.851 30.300 -0.037 0.000 0.870 125 R HN 0.547 nan 8.270 nan 0.000 0.463 126 I N -4.770 115.804 120.570 0.007 0.000 3.856 126 I HA 0.441 4.613 4.170 0.003 0.000 0.330 126 I C 0.639 176.785 176.117 0.048 0.000 1.546 126 I CA 0.334 61.643 61.300 0.015 0.000 1.132 126 I CB 0.829 38.830 38.000 0.001 0.000 1.157 126 I HN 0.082 nan 8.210 nan 0.000 0.440 127 G N 0.954 109.781 108.800 0.046 0.000 2.229 127 G HA2 -0.061 3.900 3.960 0.003 0.000 0.189 127 G HA3 -0.061 3.900 3.960 0.003 0.000 0.189 127 G C 0.974 175.902 174.900 0.046 0.000 1.000 127 G CA -0.380 44.746 45.100 0.044 0.000 0.663 127 G HN 1.315 nan 8.290 nan 0.000 0.493 128 G N -1.256 107.586 108.800 0.069 0.000 2.179 128 G HA2 0.493 4.455 3.960 0.003 0.000 0.220 128 G HA3 0.493 4.455 3.960 0.003 0.000 0.220 128 G C 1.390 176.312 174.900 0.037 0.000 0.990 128 G CA 0.839 45.972 45.100 0.055 0.000 0.646 128 G HN 2.612 nan 8.290 nan 0.000 0.517 129 G N -1.422 107.419 108.800 0.068 0.000 2.321 129 G HA2 0.619 4.580 3.960 0.003 0.000 0.296 129 G HA3 0.619 4.580 3.960 0.003 0.000 0.296 129 G C -0.809 174.105 174.900 0.023 0.000 1.287 129 G CA 0.581 45.640 45.100 -0.068 0.000 0.846 129 G HN 1.548 nan 8.290 nan 0.000 0.508 130 S N 0.363 115.984 115.700 -0.132 0.000 2.475 130 S HA 0.739 5.211 4.470 0.003 0.000 0.298 130 S C -1.756 172.857 174.600 0.021 0.000 1.119 130 S CA -1.221 56.987 58.200 0.013 0.000 1.085 130 S CB 1.932 65.083 63.200 -0.081 0.000 1.028 130 S HN 0.502 nan 8.310 nan 0.000 0.489 131 P HA 0.227 nan 4.420 nan 0.000 0.266 131 P C 1.327 178.716 177.300 0.148 0.000 1.381 131 P CA -0.176 62.968 63.100 0.072 0.000 0.940 131 P CB -0.029 31.729 31.700 0.096 0.000 1.435 132 I N 0.647 121.319 120.570 0.171 0.000 2.248 132 I HA -0.273 3.898 4.170 0.003 0.000 0.248 132 I C 2.296 178.583 176.117 0.284 0.000 1.107 132 I CA 1.608 63.028 61.300 0.199 0.000 1.373 132 I CB 0.046 38.057 38.000 0.018 0.000 1.055 132 I HN -0.102 nan 8.210 nan 0.000 0.418 133 K N 0.931 121.498 120.400 0.278 0.000 2.057 133 K HA -0.178 4.143 4.320 0.003 0.000 0.207 133 K C 2.055 178.766 176.600 0.184 0.000 1.049 133 K CA 1.785 58.313 56.287 0.401 0.000 0.931 133 K CB -0.130 32.581 32.500 0.352 0.000 0.714 133 K HN 0.401 nan 8.250 nan 0.000 0.440 134 I N -0.632 119.963 120.570 0.041 0.000 2.226 134 I HA -0.267 3.904 4.170 0.003 0.000 0.245 134 I C 1.940 178.008 176.117 -0.082 0.000 1.100 134 I CA 1.390 62.624 61.300 -0.110 0.000 1.374 134 I CB -0.341 37.468 38.000 -0.319 0.000 1.057 134 I HN 0.364 nan 8.210 nan 0.000 0.413 135 W N 0.856 122.192 121.300 0.059 0.000 2.402 135 W HA -0.150 4.512 4.660 0.004 0.000 0.286 135 W C 2.692 179.224 176.519 0.022 0.000 1.221 135 W CA 0.809 58.179 57.345 0.042 0.000 1.257 135 W CB -0.410 29.078 29.460 0.047 0.000 1.120 135 W HN -0.002 nan 8.180 nan 0.000 0.551 136 T N -0.725 113.991 114.554 0.270 0.000 2.821 136 T HA -0.159 4.193 4.350 0.003 0.000 0.267 136 T C 1.794 176.446 174.700 -0.079 0.000 1.046 136 T CA 1.625 63.794 62.100 0.115 0.000 1.139 136 T CB -0.395 68.585 68.868 0.186 0.000 0.871 136 T HN -0.010 nan 8.240 nan 0.000 0.454 137 S N 0.984 116.661 115.700 -0.037 0.000 2.355 137 S HA -0.055 4.417 4.470 0.003 0.000 0.222 137 S C 2.113 176.609 174.600 -0.173 0.000 1.031 137 S CA 1.015 59.137 58.200 -0.129 0.000 0.993 137 S CB -0.197 63.029 63.200 0.044 0.000 0.859 137 S HN 0.242 nan 8.310 nan 0.000 0.453 138 K N 1.470 121.860 120.400 -0.017 0.000 2.009 138 K HA -0.039 4.283 4.320 0.003 0.000 0.210 138 K C 2.384 178.981 176.600 -0.004 0.000 1.049 138 K CA 1.355 57.666 56.287 0.040 0.000 0.929 138 K CB -0.396 32.217 32.500 0.188 0.000 0.714 138 K HN 0.160 nan 8.250 nan 0.000 0.440 139 Q N -0.786 119.023 119.800 0.015 0.000 2.124 139 Q HA -0.043 4.299 4.340 0.003 0.000 0.202 139 Q C 2.144 178.012 176.000 -0.219 0.000 0.977 139 Q CA 1.675 57.447 55.803 -0.052 0.000 0.850 139 Q CB -0.616 28.122 28.738 -0.000 0.000 0.901 139 Q HN 0.489 nan 8.270 nan 0.000 0.429 140 G N 1.108 109.647 108.800 -0.434 0.000 2.421 140 G HA2 -0.271 3.691 3.960 0.003 0.000 0.216 140 G HA3 -0.271 3.691 3.960 0.003 0.000 0.216 140 G C 1.307 175.907 174.900 -0.500 0.000 1.171 140 G CA 0.780 45.400 45.100 -0.800 0.000 0.775 140 G HN 0.393 nan 8.290 nan 0.000 0.543 141 E N 0.093 120.089 120.200 -0.341 0.000 2.077 141 E HA -0.055 4.297 4.350 0.003 0.000 0.193 141 E C 2.746 179.336 176.600 -0.017 0.000 0.989 141 E CA 0.694 57.095 56.400 0.002 0.000 0.800 141 E CB -0.333 29.399 29.700 0.052 0.000 0.746 141 E HN 0.397 nan 8.360 nan 0.000 0.452 142 G N 1.155 109.922 108.800 -0.055 0.000 2.422 142 G HA2 -0.254 3.708 3.960 0.003 0.000 0.218 142 G HA3 -0.254 3.708 3.960 0.003 0.000 0.218 142 G C 1.499 176.358 174.900 -0.069 0.000 1.140 142 G CA 0.627 45.702 45.100 -0.042 0.000 0.775 142 G HN 0.132 nan 8.290 nan 0.000 0.545 143 M N 0.232 119.771 119.600 -0.102 0.000 2.123 143 M HA -0.002 4.480 4.480 0.003 0.000 0.263 143 M C 2.494 178.740 176.300 -0.089 0.000 1.069 143 M CA 1.227 56.459 55.300 -0.113 0.000 1.133 143 M CB -0.158 32.369 32.600 -0.122 0.000 1.356 143 M HN 0.067 nan 8.290 nan 0.000 0.415 144 V N 1.166 121.066 119.914 -0.023 0.000 2.287 144 V HA -0.316 3.806 4.120 0.003 0.000 0.248 144 V C 2.386 178.470 176.094 -0.017 0.000 1.053 144 V CA 2.212 64.522 62.300 0.017 0.000 1.027 144 V CB -0.789 31.121 31.823 0.145 0.000 0.646 144 V HN 0.536 nan 8.190 nan 0.000 0.447 145 K N -0.516 119.881 120.400 -0.005 0.000 2.103 145 K HA -0.147 4.174 4.320 0.003 0.000 0.207 145 K C 2.013 178.586 176.600 -0.044 0.000 1.048 145 K CA 1.463 57.745 56.287 -0.010 0.000 0.930 145 K CB -0.163 32.336 32.500 -0.002 0.000 0.716 145 K HN 0.398 nan 8.250 nan 0.000 0.444 146 L N 0.466 121.644 121.223 -0.076 0.000 2.240 146 L HA -0.104 4.238 4.340 0.003 0.000 0.211 146 L C 2.144 178.914 176.870 -0.166 0.000 1.106 146 L CA 0.469 55.246 54.840 -0.104 0.000 0.793 146 L CB -0.185 41.811 42.059 -0.106 0.000 0.927 146 L HN 0.205 nan 8.230 nan 0.000 0.446 147 L N -0.433 120.651 121.223 -0.232 0.000 2.005 147 L HA -0.202 4.140 4.340 0.003 0.000 0.207 147 L C 2.084 178.778 176.870 -0.293 0.000 1.072 147 L CA 1.055 55.644 54.840 -0.418 0.000 0.744 147 L CB -0.566 41.016 42.059 -0.795 0.000 0.895 147 L HN 0.232 nan 8.230 nan 0.000 0.433 148 D N -0.150 120.193 120.400 -0.095 0.000 2.280 148 D HA -0.194 4.448 4.640 0.003 0.000 0.206 148 D C 2.052 178.370 176.300 0.030 0.000 0.988 148 D CA 1.039 55.105 54.000 0.110 0.000 0.886 148 D CB 0.023 40.886 40.800 0.105 0.000 0.914 148 D HN 0.370 nan 8.370 nan 0.000 0.473 149 E N -0.499 119.674 120.200 -0.046 0.000 2.201 149 E HA 0.098 4.450 4.350 0.003 0.000 0.193 149 E C 2.479 179.017 176.600 -0.104 0.000 0.957 149 E CA -0.045 56.321 56.400 -0.055 0.000 0.858 149 E CB -0.048 29.618 29.700 -0.057 0.000 0.816 149 E HN 0.311 nan 8.360 nan 0.000 0.475 150 L N 0.427 121.525 121.223 -0.208 0.000 2.056 150 L HA 0.001 4.343 4.340 0.003 0.000 0.207 150 L C 1.450 178.095 176.870 -0.376 0.000 1.078 150 L CA 0.815 55.407 54.840 -0.413 0.000 0.749 150 L CB 0.059 41.698 42.059 -0.699 0.000 0.901 150 L HN -0.094 nan 8.230 nan 0.000 0.433 151 S N -0.977 114.622 115.700 -0.168 0.000 2.130 151 S HA 0.319 4.791 4.470 0.003 0.000 0.165 151 S C -1.902 172.787 174.600 0.149 0.000 1.677 151 S CA -1.403 56.839 58.200 0.069 0.000 1.227 151 S CB 0.649 63.975 63.200 0.209 0.000 1.115 151 S HN -0.137 nan 8.310 nan 0.000 0.452 152 P HA -0.055 nan 4.420 nan 0.000 0.217 152 P C 1.216 178.536 177.300 0.033 0.000 1.150 152 P CA 0.864 63.998 63.100 0.056 0.000 0.832 152 P CB 0.135 31.852 31.700 0.029 0.000 0.787 153 N N -1.031 117.692 118.700 0.038 0.000 2.223 153 N HA -0.099 4.643 4.740 0.003 0.000 0.185 153 N C 1.516 177.014 175.510 -0.019 0.000 1.016 153 N CA 2.035 55.093 53.050 0.012 0.000 0.863 153 N CB -0.995 37.505 38.487 0.022 0.000 0.983 153 N HN 0.314 nan 8.380 nan 0.000 0.429 154 T N -2.511 112.036 114.554 -0.012 0.000 3.060 154 T HA 0.442 4.794 4.350 0.003 0.000 0.249 154 T C 0.820 175.254 174.700 -0.444 0.000 1.079 154 T CA -0.234 61.791 62.100 -0.125 0.000 1.013 154 T CB 0.122 68.999 68.868 0.014 0.000 0.975 154 T HN 0.171 nan 8.240 nan 0.000 0.518 155 A N 3.607 126.226 122.820 -0.335 0.000 2.425 155 A HA 0.537 4.859 4.320 0.003 0.000 0.242 155 A C -2.041 175.411 177.584 -0.220 0.000 1.077 155 A CA -1.327 50.493 52.037 -0.363 0.000 0.781 155 A CB -0.086 18.913 19.000 -0.002 0.000 1.020 155 A HN 0.351 nan 8.150 nan 0.000 0.494 156 P HA 0.355 nan 4.420 nan 0.000 0.282 156 P C -1.060 176.109 177.300 -0.219 0.000 1.249 156 P CA 0.012 63.039 63.100 -0.122 0.000 0.806 156 P CB 0.760 32.435 31.700 -0.041 0.000 0.984 157 H N 0.063 119.138 119.070 0.007 0.000 2.525 157 H HA 0.617 5.175 4.556 0.003 0.000 0.340 157 H C 0.244 175.584 175.328 0.021 0.000 1.168 157 H CA -0.483 55.581 56.048 0.026 0.000 1.247 157 H CB 1.513 31.296 29.762 0.034 0.000 1.568 157 H HN 0.309 nan 8.280 nan 0.000 0.536 158 K N 1.936 122.432 120.400 0.161 0.000 2.535 158 K HA 0.220 4.542 4.320 0.003 0.000 0.250 158 K C -1.495 175.131 176.600 0.043 0.000 0.948 158 K CA -0.901 55.386 56.287 -0.000 0.000 0.796 158 K CB 1.288 33.717 32.500 -0.118 0.000 1.216 158 K HN 0.662 nan 8.250 nan 0.000 0.432 159 Y N 1.966 122.222 120.300 -0.073 0.000 2.352 159 Y HA 0.555 5.107 4.550 0.003 0.000 0.326 159 Y C -1.544 174.260 175.900 -0.160 0.000 1.166 159 Y CA -0.645 57.461 58.100 0.010 0.000 1.182 159 Y CB 0.656 39.117 38.460 0.000 0.000 1.216 159 Y HN 0.364 nan 8.280 nan 0.000 0.474 160 Y N 3.155 123.522 120.300 0.112 0.000 2.536 160 Y HA 0.544 5.096 4.550 0.003 0.000 0.347 160 Y C -0.735 175.233 175.900 0.112 0.000 1.000 160 Y CA -1.639 56.464 58.100 0.005 0.000 1.051 160 Y CB 1.620 40.075 38.460 -0.008 0.000 1.259 160 Y HN 0.463 nan 8.280 nan 0.000 0.468 161 I N 2.067 122.719 120.570 0.136 0.000 2.321 161 I HA 0.391 4.563 4.170 0.003 0.000 0.291 161 I C 0.497 176.518 176.117 -0.161 0.000 0.998 161 I CA -0.672 60.571 61.300 -0.095 0.000 1.227 161 I CB 0.890 38.688 38.000 -0.337 0.000 1.368 161 I HN 0.822 nan 8.210 nan 0.000 0.466 162 G N 7.062 115.797 108.800 -0.109 0.000 3.205 162 G HA2 0.467 4.429 3.960 0.003 0.000 0.343 162 G HA3 0.467 4.429 3.960 0.003 0.000 0.343 162 G C -0.526 174.423 174.900 0.082 0.000 1.305 162 G CA -0.291 44.800 45.100 -0.016 0.000 1.120 162 G HN 0.382 nan 8.290 nan 0.000 0.472 163 F N 0.547 120.515 119.950 0.030 0.000 2.375 163 F HA 0.335 4.864 4.527 0.003 0.000 0.333 163 F C 1.670 177.422 175.800 -0.080 0.000 1.104 163 F CA -1.195 56.802 58.000 -0.005 0.000 1.149 163 F CB 2.029 41.051 39.000 0.037 0.000 1.190 163 F HN 0.366 nan 8.300 nan 0.000 0.533 164 R N 1.288 121.782 120.500 -0.011 0.000 2.080 164 R HA -0.020 4.322 4.340 0.003 0.000 0.222 164 R C 0.747 176.836 176.300 -0.351 0.000 1.107 164 R CA 1.595 57.483 56.100 -0.352 0.000 0.980 164 R CB -0.233 29.560 30.300 -0.844 0.000 0.879 164 R HN 0.714 nan 8.270 nan 0.000 0.439 165 Y N -0.794 119.550 120.300 0.073 0.000 2.481 165 Y HA 0.309 4.861 4.550 0.003 0.000 0.247 165 Y C -0.194 175.747 175.900 0.068 0.000 1.151 165 Y CA -0.650 57.446 58.100 -0.007 0.000 1.238 165 Y CB 1.144 39.480 38.460 -0.206 0.000 1.179 165 Y HN -0.141 nan 8.280 nan 0.000 0.524 166 V N -4.426 115.609 119.914 0.202 0.000 3.178 166 V HA 0.416 4.538 4.120 0.003 0.000 0.302 166 V C -0.688 175.469 176.094 0.106 0.000 1.262 166 V CA -1.379 60.996 62.300 0.125 0.000 1.030 166 V CB 1.436 33.394 31.823 0.225 0.000 1.074 166 V HN -0.015 nan 8.190 nan 0.000 0.438 167 H N 1.611 120.814 119.070 0.221 0.000 2.928 167 H HA 0.312 4.870 4.556 0.003 0.000 0.338 167 H C -2.425 173.029 175.328 0.209 0.000 1.047 167 H CA -0.906 55.243 56.048 0.169 0.000 1.435 167 H CB 0.910 30.740 29.762 0.114 0.000 1.428 167 H HN 0.525 nan 8.280 nan 0.000 0.590 168 P HA 0.106 nan 4.420 nan 0.000 0.280 168 P C 0.238 177.586 177.300 0.080 0.000 1.300 168 P CA -0.255 62.914 63.100 0.116 0.000 0.785 168 P CB 0.322 32.014 31.700 -0.014 0.000 0.874 169 L N 2.068 123.351 121.223 0.100 0.000 2.482 169 L HA -0.005 4.337 4.340 0.003 0.000 0.273 169 L C 1.885 178.764 176.870 0.015 0.000 1.228 169 L CA 0.279 55.146 54.840 0.045 0.000 0.827 169 L CB -0.131 41.938 42.059 0.017 0.000 1.099 169 L HN 0.405 nan 8.230 nan 0.000 0.494 170 T N 0.109 114.664 114.554 0.001 0.000 2.684 170 T HA -0.191 4.161 4.350 0.003 0.000 0.267 170 T C 1.574 176.205 174.700 -0.115 0.000 1.036 170 T CA 1.794 63.879 62.100 -0.025 0.000 1.148 170 T CB -0.135 68.722 68.868 -0.019 0.000 0.863 170 T HN 0.574 nan 8.240 nan 0.000 0.436 171 E N 1.374 121.486 120.200 -0.148 0.000 2.058 171 E HA -0.129 4.222 4.350 0.003 0.000 0.194 171 E C 2.254 178.672 176.600 -0.304 0.000 0.997 171 E CA 1.205 57.407 56.400 -0.330 0.000 0.801 171 E CB -0.310 29.329 29.700 -0.101 0.000 0.746 171 E HN 0.606 nan 8.360 nan 0.000 0.450 172 E N 0.348 120.488 120.200 -0.100 0.000 2.118 172 E HA -0.208 4.143 4.350 0.003 0.000 0.195 172 E C 2.025 178.596 176.600 -0.050 0.000 0.992 172 E CA 1.048 57.427 56.400 -0.036 0.000 0.804 172 E CB -0.198 29.535 29.700 0.055 0.000 0.741 172 E HN 0.310 nan 8.360 nan 0.000 0.458 173 A N 1.075 123.864 122.820 -0.051 0.000 1.897 173 A HA -0.118 4.203 4.320 0.003 0.000 0.215 173 A C 2.165 179.690 177.584 -0.098 0.000 1.181 173 A CA 0.836 52.871 52.037 -0.003 0.000 0.620 173 A CB -0.437 18.588 19.000 0.042 0.000 0.821 173 A HN 0.103 nan 8.150 nan 0.000 0.443 174 I N -0.526 119.933 120.570 -0.185 0.000 2.142 174 I HA -0.270 3.902 4.170 0.003 0.000 0.240 174 I C 2.561 178.552 176.117 -0.210 0.000 1.078 174 I CA 1.819 63.002 61.300 -0.195 0.000 1.343 174 I CB -0.423 37.298 38.000 -0.465 0.000 1.046 174 I HN 0.519 nan 8.210 nan 0.000 0.405 175 E N 1.000 121.005 120.200 -0.325 0.000 2.147 175 E HA -0.326 4.025 4.350 0.003 0.000 0.199 175 E C 2.075 178.668 176.600 -0.012 0.000 1.005 175 E CA 1.771 58.112 56.400 -0.098 0.000 0.810 175 E CB -0.029 29.641 29.700 -0.050 0.000 0.736 175 E HN 0.509 nan 8.360 nan 0.000 0.460 176 E N -0.421 119.767 120.200 -0.020 0.000 2.230 176 E HA -0.114 4.238 4.350 0.003 0.000 0.192 176 E C 2.086 178.702 176.600 0.028 0.000 0.987 176 E CA 0.427 56.854 56.400 0.045 0.000 0.841 176 E CB 0.032 29.800 29.700 0.113 0.000 0.783 176 E HN 0.337 nan 8.360 nan 0.000 0.481 177 M N 0.646 120.159 119.600 -0.145 0.000 2.159 177 M HA -0.138 4.343 4.480 0.003 0.000 0.263 177 M C 1.964 178.201 176.300 -0.104 0.000 1.063 177 M CA 1.101 56.203 55.300 -0.330 0.000 1.110 177 M CB -0.038 32.240 32.600 -0.538 0.000 1.374 177 M HN 0.028 nan 8.290 nan 0.000 0.411 178 E N 0.673 120.868 120.200 -0.007 0.000 2.017 178 E HA -0.166 4.185 4.350 0.003 0.000 0.193 178 E C 2.000 178.626 176.600 0.043 0.000 0.997 178 E CA 1.370 57.805 56.400 0.058 0.000 0.804 178 E CB -0.447 29.333 29.700 0.132 0.000 0.757 178 E HN 0.516 nan 8.360 nan 0.000 0.448 179 R N 0.869 121.399 120.500 0.049 0.000 2.133 179 R HA -0.177 4.165 4.340 0.003 0.000 0.247 179 R C 1.807 178.131 176.300 0.040 0.000 1.151 179 R CA 1.677 57.805 56.100 0.046 0.000 0.971 179 R CB -0.262 30.067 30.300 0.047 0.000 0.866 179 R HN 0.137 nan 8.270 nan 0.000 0.447 180 D N -0.731 119.699 120.400 0.051 0.000 2.378 180 D HA 0.020 4.662 4.640 0.003 0.000 0.222 180 D C 0.758 177.075 176.300 0.028 0.000 0.980 180 D CA 1.164 55.197 54.000 0.055 0.000 0.907 180 D CB -0.064 40.810 40.800 0.123 0.000 0.899 180 D HN 0.443 nan 8.370 nan 0.000 0.527 181 G N 0.515 109.324 108.800 0.016 0.000 2.314 181 G HA2 -0.280 3.681 3.960 0.003 0.000 0.292 181 G HA3 -0.280 3.681 3.960 0.003 0.000 0.292 181 G C -0.132 174.757 174.900 -0.017 0.000 1.059 181 G CA -0.301 44.800 45.100 0.002 0.000 0.982 181 G HN 0.175 nan 8.290 nan 0.000 0.505 182 L N -0.157 121.043 121.223 -0.038 0.000 2.452 182 L HA 0.403 4.745 4.340 0.003 0.000 0.267 182 L C 1.559 178.380 176.870 -0.082 0.000 1.188 182 L CA 0.853 55.653 54.840 -0.067 0.000 0.821 182 L CB 0.826 42.812 42.059 -0.121 0.000 1.102 182 L HN 0.590 nan 8.230 nan 0.000 0.470 183 E N 1.228 121.378 120.200 -0.083 0.000 2.558 183 E HA 0.263 4.615 4.350 0.003 0.000 0.205 183 E C 0.067 176.608 176.600 -0.099 0.000 1.006 183 E CA -0.409 55.944 56.400 -0.079 0.000 0.961 183 E CB 0.651 30.316 29.700 -0.058 0.000 1.044 183 E HN 0.498 nan 8.360 nan 0.000 0.465 184 R N 0.538 120.955 120.500 -0.138 0.000 3.070 184 R HA 0.490 4.832 4.340 0.003 0.000 0.249 184 R C -2.187 173.978 176.300 -0.226 0.000 1.124 184 R CA -0.169 55.840 56.100 -0.151 0.000 1.111 184 R CB 1.638 31.890 30.300 -0.079 0.000 1.268 184 R HN 0.138 nan 8.270 nan 0.000 0.466 185 A N 5.677 128.273 122.820 -0.374 0.000 2.356 185 A HA 0.703 5.024 4.320 0.003 0.000 0.310 185 A C -0.853 176.593 177.584 -0.229 0.000 1.075 185 A CA -0.720 50.985 52.037 -0.554 0.000 0.746 185 A CB 1.054 19.187 19.000 -1.444 0.000 1.221 185 A HN 0.588 nan 8.150 nan 0.000 0.443 186 I N 2.387 122.958 120.570 0.001 0.000 2.382 186 I HA 0.428 4.600 4.170 0.003 0.000 0.285 186 I C 0.593 176.923 176.117 0.355 0.000 1.007 186 I CA -0.460 60.969 61.300 0.215 0.000 1.142 186 I CB 1.861 39.942 38.000 0.136 0.000 1.289 186 I HN 0.727 nan 8.210 nan 0.000 0.453 187 A N 7.634 130.779 122.820 0.542 0.000 2.376 187 A HA 0.317 4.639 4.320 0.003 0.000 0.298 187 A C -0.667 177.119 177.584 0.337 0.000 1.271 187 A CA -0.010 52.334 52.037 0.511 0.000 0.926 187 A CB -0.202 19.099 19.000 0.503 0.000 1.141 187 A HN 0.732 nan 8.150 nan 0.000 0.539 188 F N 3.785 123.813 119.950 0.130 0.000 2.347 188 F HA 0.309 4.837 4.527 0.003 0.000 0.366 188 F C 0.690 176.569 175.800 0.131 0.000 1.107 188 F CA -0.678 57.352 58.000 0.051 0.000 1.058 188 F CB 0.927 39.914 39.000 -0.022 0.000 1.236 188 F HN 0.514 nan 8.300 nan 0.000 0.456 189 T N 4.150 118.950 114.554 0.410 0.000 2.919 189 T HA 0.038 4.390 4.350 0.003 0.000 0.302 189 T C 0.805 175.602 174.700 0.162 0.000 1.031 189 T CA -0.332 61.940 62.100 0.288 0.000 1.127 189 T CB 1.057 70.172 68.868 0.411 0.000 0.952 189 T HN 0.674 nan 8.240 nan 0.000 0.540 190 Q N 3.045 122.824 119.800 -0.035 0.000 2.320 190 Q HA 0.108 4.450 4.340 0.003 0.000 0.201 190 Q C -0.857 175.057 176.000 -0.143 0.000 0.910 190 Q CA 0.320 56.060 55.803 -0.105 0.000 0.946 190 Q CB 0.153 28.733 28.738 -0.263 0.000 1.062 190 Q HN 0.721 nan 8.270 nan 0.000 0.503 191 Y N 0.245 120.556 120.300 0.019 0.000 2.353 191 Y HA 0.227 4.779 4.550 0.003 0.000 0.340 191 Y C -1.449 174.278 175.900 -0.288 0.000 0.972 191 Y CA -2.429 55.623 58.100 -0.081 0.000 1.157 191 Y CB 1.073 39.540 38.460 0.012 0.000 1.157 191 Y HN -0.014 nan 8.280 nan 0.000 0.495 192 P HA -0.127 nan 4.420 nan 0.000 0.217 192 P C -0.494 176.611 177.300 -0.327 0.000 1.150 192 P CA 1.323 63.803 63.100 -1.033 0.000 0.832 192 P CB 0.336 31.495 31.700 -0.902 0.000 0.787 193 Q N -1.324 118.449 119.800 -0.044 0.000 2.271 193 Q HA 0.324 4.666 4.340 0.003 0.000 0.258 193 Q C -0.835 175.313 176.000 0.247 0.000 0.936 193 Q CA -0.622 55.242 55.803 0.102 0.000 0.909 193 Q CB 0.606 29.370 28.738 0.043 0.000 1.253 193 Q HN 0.125 nan 8.270 nan 0.000 0.440 194 Y N 1.317 121.696 120.300 0.132 0.000 2.377 194 Y HA 0.392 4.943 4.550 0.003 0.000 0.330 194 Y C -0.260 175.723 175.900 0.138 0.000 1.108 194 Y CA 0.329 58.496 58.100 0.111 0.000 1.308 194 Y CB 0.843 39.352 38.460 0.082 0.000 1.216 194 Y HN 0.610 nan 8.280 nan 0.000 0.518 195 S N 4.131 119.578 115.700 -0.420 0.000 2.541 195 S HA 0.284 4.756 4.470 0.003 0.000 0.280 195 S C 0.152 174.372 174.600 -0.633 0.000 1.112 195 S CA -0.898 57.103 58.200 -0.331 0.000 0.925 195 S CB 0.763 63.690 63.200 -0.456 0.000 1.067 195 S HN 0.968 nan 8.310 nan 0.000 0.479 196 C N 2.437 121.563 119.300 -0.290 0.000 2.432 196 C HA 0.004 4.466 4.460 0.003 0.000 0.280 196 C C 2.733 177.574 174.990 -0.248 0.000 1.353 196 C CA 1.174 60.066 59.018 -0.210 0.000 1.766 196 C CB -1.590 26.135 27.740 -0.026 0.000 1.924 196 C HN 0.943 nan 8.230 nan 0.000 0.509 197 S N 0.439 115.971 115.700 -0.280 0.000 2.527 197 S HA -0.057 4.415 4.470 0.003 0.000 0.222 197 S C 1.266 175.683 174.600 -0.304 0.000 0.985 197 S CA 1.354 59.407 58.200 -0.245 0.000 0.921 197 S CB -0.532 62.528 63.200 -0.235 0.000 0.772 197 S HN 0.793 nan 8.310 nan 0.000 0.529 198 T N -1.166 113.092 114.554 -0.494 0.000 3.556 198 T HA 0.144 4.496 4.350 0.003 0.000 0.204 198 T C 1.772 176.121 174.700 -0.585 0.000 0.896 198 T CA 0.828 62.496 62.100 -0.720 0.000 1.380 198 T CB -1.136 66.892 68.868 -1.400 0.000 1.584 198 T HN 0.105 nan 8.240 nan 0.000 0.411 199 T N 1.669 115.815 114.554 -0.681 0.000 2.720 199 T HA 0.057 4.408 4.350 0.003 0.000 0.268 199 T C 2.176 176.716 174.700 -0.267 0.000 1.037 199 T CA 1.607 63.517 62.100 -0.317 0.000 1.144 199 T CB -1.180 67.516 68.868 -0.287 0.000 0.864 199 T HN 0.628 nan 8.240 nan 0.000 0.444 200 G N 0.562 109.068 108.800 -0.489 0.000 2.446 200 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 200 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 200 G C 1.865 176.736 174.900 -0.049 0.000 1.168 200 G CA 1.321 46.322 45.100 -0.164 0.000 0.771 200 G HN 0.534 nan 8.290 nan 0.000 0.551 201 S N 0.112 115.753 115.700 -0.097 0.000 2.368 201 S HA -0.087 4.385 4.470 0.003 0.000 0.224 201 S C 2.658 177.256 174.600 -0.003 0.000 1.029 201 S CA 1.839 60.019 58.200 -0.034 0.000 0.988 201 S CB -0.394 62.781 63.200 -0.042 0.000 0.838 201 S HN 0.292 nan 8.310 nan 0.000 0.462 202 S N 1.363 117.058 115.700 -0.007 0.000 2.382 202 S HA 0.076 4.548 4.470 0.003 0.000 0.228 202 S C 1.760 176.409 174.600 0.082 0.000 1.027 202 S CA 1.223 59.447 58.200 0.040 0.000 0.991 202 S CB -0.408 62.850 63.200 0.097 0.000 0.823 202 S HN 0.467 nan 8.310 nan 0.000 0.469 203 L N 1.334 122.619 121.223 0.103 0.000 2.109 203 L HA -0.060 4.282 4.340 0.003 0.000 0.207 203 L C 2.056 179.050 176.870 0.207 0.000 1.086 203 L CA 0.782 55.729 54.840 0.178 0.000 0.760 203 L CB -0.632 41.520 42.059 0.154 0.000 0.910 203 L HN 0.217 nan 8.230 nan 0.000 0.437 204 N N 0.493 119.282 118.700 0.148 0.000 2.223 204 N HA -0.148 4.593 4.740 0.003 0.000 0.185 204 N C 1.810 177.396 175.510 0.126 0.000 1.016 204 N CA 1.396 54.538 53.050 0.153 0.000 0.863 204 N CB -0.229 38.323 38.487 0.109 0.000 0.983 204 N HN 0.300 nan 8.380 nan 0.000 0.429 205 A N 0.480 123.345 122.820 0.074 0.000 1.969 205 A HA -0.014 4.308 4.320 0.003 0.000 0.218 205 A C 2.207 179.791 177.584 0.001 0.000 1.169 205 A CA 0.705 52.761 52.037 0.033 0.000 0.635 205 A CB -0.480 18.529 19.000 0.015 0.000 0.810 205 A HN 0.231 nan 8.150 nan 0.000 0.445 206 I N -1.919 118.650 120.570 -0.002 0.000 2.252 206 I HA -0.227 3.945 4.170 0.003 0.000 0.245 206 I C 2.461 178.459 176.117 -0.199 0.000 1.102 206 I CA 1.599 62.836 61.300 -0.105 0.000 1.385 206 I CB -0.376 37.542 38.000 -0.135 0.000 1.064 206 I HN 0.560 nan 8.210 nan 0.000 0.414 207 Y N 2.028 122.123 120.300 -0.341 0.000 2.220 207 Y HA -0.130 4.422 4.550 0.003 0.000 0.291 207 Y C 2.563 178.318 175.900 -0.242 0.000 1.129 207 Y CA 1.309 59.095 58.100 -0.524 0.000 1.161 207 Y CB -0.282 37.940 38.460 -0.396 0.000 0.997 207 Y HN -0.077 nan 8.280 nan 0.000 0.522 208 R N -1.132 119.193 120.500 -0.291 0.000 2.193 208 R HA -0.191 4.151 4.340 0.003 0.000 0.229 208 R C 1.906 178.050 176.300 -0.259 0.000 1.110 208 R CA 1.475 57.394 56.100 -0.302 0.000 0.988 208 R CB -0.593 29.664 30.300 -0.072 0.000 0.871 208 R HN 0.510 nan 8.270 nan 0.000 0.458 209 Y N 0.033 120.137 120.300 -0.326 0.000 2.130 209 Y HA -0.218 4.334 4.550 0.003 0.000 0.287 209 Y C 1.635 177.321 175.900 -0.356 0.000 1.124 209 Y CA 1.286 59.188 58.100 -0.331 0.000 1.118 209 Y CB -0.602 37.618 38.460 -0.401 0.000 0.994 209 Y HN -0.058 nan 8.280 nan 0.000 0.497 210 Y N 0.432 120.491 120.300 -0.402 0.000 2.315 210 Y HA -0.229 4.323 4.550 0.003 0.000 0.288 210 Y C 2.278 177.919 175.900 -0.431 0.000 1.154 210 Y CA 1.575 59.421 58.100 -0.424 0.000 1.229 210 Y CB -0.420 37.897 38.460 -0.238 0.000 0.980 210 Y HN 0.281 nan 8.280 nan 0.000 0.540 211 N N -0.086 118.371 118.700 -0.405 0.000 2.434 211 N HA -0.096 4.646 4.740 0.003 0.000 0.196 211 N C 1.064 176.400 175.510 -0.290 0.000 1.183 211 N CA 0.370 53.182 53.050 -0.396 0.000 0.849 211 N CB 0.230 38.299 38.487 -0.697 0.000 0.992 211 N HN 0.446 nan 8.380 nan 0.000 0.460 212 Q N -0.472 119.137 119.800 -0.319 0.000 2.619 212 Q HA 0.061 4.403 4.340 0.003 0.000 0.230 212 Q C 1.836 177.682 176.000 -0.255 0.000 0.871 212 Q CA 0.585 56.235 55.803 -0.254 0.000 0.934 212 Q CB -0.065 28.525 28.738 -0.246 0.000 1.183 212 Q HN 0.301 nan 8.270 nan 0.000 0.631 213 V N -0.837 118.838 119.914 -0.398 0.000 3.488 213 V HA 0.210 4.332 4.120 0.003 0.000 0.273 213 V C 1.282 177.271 176.094 -0.174 0.000 1.209 213 V CA 1.223 63.334 62.300 -0.314 0.000 1.179 213 V CB -1.320 30.215 31.823 -0.481 0.000 0.842 213 V HN 0.447 nan 8.190 nan 0.000 0.515 214 G N 1.416 110.124 108.800 -0.152 0.000 2.219 214 G HA2 -0.371 3.591 3.960 0.003 0.000 0.271 214 G HA3 -0.371 3.591 3.960 0.003 0.000 0.271 214 G C 0.505 175.383 174.900 -0.036 0.000 0.991 214 G CA 1.278 46.329 45.100 -0.082 0.000 0.685 214 G HN 1.018 nan 8.290 nan 0.000 0.531 215 R N -1.173 119.318 120.500 -0.015 0.000 3.006 215 R HA 0.835 5.176 4.340 0.003 0.000 0.235 215 R C -0.245 176.129 176.300 0.123 0.000 1.362 215 R CA -1.113 55.017 56.100 0.050 0.000 1.067 215 R CB 1.175 31.512 30.300 0.063 0.000 1.396 215 R HN 0.132 nan 8.270 nan 0.000 0.504 216 K N 0.229 120.692 120.400 0.107 0.000 2.166 216 K HA 0.438 4.760 4.320 0.003 0.000 0.245 216 K C -2.497 174.125 176.600 0.038 0.000 0.967 216 K CA -2.050 54.263 56.287 0.043 0.000 0.863 216 K CB 1.473 33.981 32.500 0.014 0.000 1.107 216 K HN 0.373 nan 8.250 nan 0.000 0.436 217 P HA -0.044 nan 4.420 nan 0.000 0.266 217 P C 0.191 177.538 177.300 0.079 0.000 1.195 217 P CA 0.148 63.211 63.100 -0.061 0.000 0.768 217 P CB 0.498 32.136 31.700 -0.104 0.000 0.838 218 T N -1.135 113.506 114.554 0.144 0.000 3.105 218 T HA 0.346 4.697 4.350 0.003 0.000 0.253 218 T C 0.531 175.244 174.700 0.021 0.000 1.047 218 T CA -0.094 62.051 62.100 0.075 0.000 0.944 218 T CB -0.590 68.331 68.868 0.088 0.000 1.016 218 T HN 0.405 nan 8.240 nan 0.000 0.544 219 M N -0.647 118.951 119.600 -0.003 0.000 2.631 219 M HA 0.632 5.114 4.480 0.003 0.000 0.288 219 M C -1.703 174.520 176.300 -0.128 0.000 1.260 219 M CA -1.192 54.047 55.300 -0.102 0.000 0.842 219 M CB 2.014 34.492 32.600 -0.203 0.000 1.743 219 M HN -0.340 nan 8.290 nan 0.000 0.461 220 K N 1.151 121.465 120.400 -0.143 0.000 2.276 220 K HA 0.361 4.683 4.320 0.003 0.000 0.285 220 K C -1.698 174.840 176.600 -0.103 0.000 1.062 220 K CA -0.019 56.216 56.287 -0.088 0.000 0.918 220 K CB 0.677 33.143 32.500 -0.057 0.000 1.055 220 K HN 0.483 nan 8.250 nan 0.000 0.477 221 W N 1.442 122.709 121.300 -0.055 0.000 2.375 221 W HA 0.280 4.942 4.660 0.003 0.000 0.336 221 W C 0.495 177.107 176.519 0.155 0.000 1.160 221 W CA 0.082 57.461 57.345 0.055 0.000 1.266 221 W CB 1.589 31.031 29.460 -0.030 0.000 1.195 221 W HN 0.628 nan 8.180 nan 0.000 0.599 222 S N 0.578 116.669 115.700 0.652 0.000 2.588 222 S HA 0.746 5.217 4.470 0.003 0.000 0.269 222 S C -1.140 173.765 174.600 0.507 0.000 1.157 222 S CA -0.883 57.650 58.200 0.555 0.000 0.824 222 S CB 1.930 65.396 63.200 0.444 0.000 1.126 222 S HN 0.444 nan 8.310 nan 0.000 0.464 223 T N 0.763 115.464 114.554 0.245 0.000 2.933 223 T HA 0.612 4.964 4.350 0.003 0.000 0.305 223 T C -1.540 173.056 174.700 -0.172 0.000 1.092 223 T CA -0.704 61.374 62.100 -0.037 0.000 1.008 223 T CB 0.869 69.508 68.868 -0.381 0.000 1.102 223 T HN 0.671 nan 8.240 nan 0.000 0.469 224 I N 5.231 125.668 120.570 -0.222 0.000 2.361 224 I HA 0.271 4.443 4.170 0.003 0.000 0.282 224 I C 0.887 177.091 176.117 0.146 0.000 1.075 224 I CA -0.526 60.670 61.300 -0.174 0.000 1.205 224 I CB 1.027 38.776 38.000 -0.419 0.000 1.406 224 I HN 0.726 nan 8.210 nan 0.000 0.481 225 D N 6.697 127.185 120.400 0.148 0.000 2.339 225 D HA 0.006 4.647 4.640 0.003 0.000 0.217 225 D C 0.505 177.039 176.300 0.390 0.000 1.050 225 D CA 0.037 54.185 54.000 0.248 0.000 0.856 225 D CB 0.609 41.488 40.800 0.132 0.000 0.922 225 D HN 0.566 nan 8.370 nan 0.000 0.518 226 R N -0.969 119.785 120.500 0.424 0.000 2.753 226 R HA 0.328 4.669 4.340 0.003 0.000 0.272 226 R C -1.768 174.876 176.300 0.572 0.000 1.034 226 R CA -1.025 55.333 56.100 0.430 0.000 0.869 226 R CB 0.121 30.587 30.300 0.277 0.000 1.264 226 R HN 0.130 nan 8.270 nan 0.000 0.481 227 W N 0.568 121.981 121.300 0.189 0.000 0.885 227 W HA 0.242 4.903 4.660 0.002 0.000 0.320 227 W C -2.658 173.978 176.519 0.196 0.000 0.884 227 W CA -1.568 55.886 57.345 0.183 0.000 1.281 227 W CB -0.265 29.299 29.460 0.174 0.000 1.324 227 W HN 0.511 nan 8.180 nan 0.000 0.495 228 P HA -0.132 nan 4.420 nan 0.000 0.220 228 P C 1.196 178.565 177.300 0.115 0.000 1.148 228 P CA 2.297 65.428 63.100 0.051 0.000 0.803 228 P CB 0.042 31.765 31.700 0.038 0.000 0.782 229 T N -5.155 109.507 114.554 0.180 0.000 3.296 229 T HA 0.065 4.417 4.350 0.003 0.000 0.285 229 T C 0.518 175.351 174.700 0.222 0.000 1.014 229 T CA -0.571 61.627 62.100 0.164 0.000 0.920 229 T CB -1.162 67.767 68.868 0.102 0.000 1.143 229 T HN 0.106 nan 8.240 nan 0.000 0.522 230 H N 2.451 121.673 119.070 0.252 0.000 3.070 230 H HA -0.009 4.549 4.556 0.003 0.000 0.313 230 H C 1.581 176.998 175.328 0.147 0.000 0.997 230 H CA 1.152 57.334 56.048 0.224 0.000 1.438 230 H CB 0.706 30.644 29.762 0.293 0.000 1.455 230 H HN 0.733 nan 8.280 nan 0.000 0.575 231 H N 3.682 122.554 119.070 -0.330 0.000 2.394 231 H HA -0.170 4.388 4.556 0.003 0.000 0.297 231 H C 1.698 177.009 175.328 -0.028 0.000 1.113 231 H CA 1.933 57.885 56.048 -0.161 0.000 1.277 231 H CB -0.139 29.509 29.762 -0.189 0.000 1.370 231 H HN 0.554 nan 8.280 nan 0.000 0.506 232 L N -0.440 120.497 121.223 -0.478 0.000 2.217 232 L HA -0.026 4.316 4.340 0.003 0.000 0.211 232 L C 2.385 179.325 176.870 0.117 0.000 1.107 232 L CA 0.560 55.353 54.840 -0.078 0.000 0.783 232 L CB -0.223 41.807 42.059 -0.048 0.000 0.919 232 L HN 0.308 nan 8.230 nan 0.000 0.442 233 L N -0.048 121.333 121.223 0.264 0.000 2.044 233 L HA -0.152 4.190 4.340 0.003 0.000 0.205 233 L C 2.371 179.305 176.870 0.107 0.000 1.075 233 L CA 1.671 56.645 54.840 0.224 0.000 0.747 233 L CB -0.317 41.997 42.059 0.426 0.000 0.903 233 L HN 0.018 nan 8.230 nan 0.000 0.435 234 I N -0.116 120.573 120.570 0.199 0.000 2.226 234 I HA -0.303 3.869 4.170 0.003 0.000 0.245 234 I C 2.585 178.789 176.117 0.146 0.000 1.100 234 I CA 1.498 62.928 61.300 0.216 0.000 1.374 234 I CB -1.476 36.609 38.000 0.142 0.000 1.057 234 I HN 0.562 nan 8.210 nan 0.000 0.413 235 Q N 0.032 119.885 119.800 0.090 0.000 2.084 235 Q HA -0.208 4.133 4.340 0.003 0.000 0.202 235 Q C 2.615 178.626 176.000 0.019 0.000 0.978 235 Q CA 2.103 57.944 55.803 0.062 0.000 0.844 235 Q CB 0.056 28.834 28.738 0.067 0.000 0.898 235 Q HN 0.510 nan 8.270 nan 0.000 0.426 236 C N -0.136 119.126 119.300 -0.063 0.000 2.413 236 C HA -0.147 4.315 4.460 0.003 0.000 0.276 236 C C 2.319 177.145 174.990 -0.273 0.000 1.236 236 C CA 0.680 59.555 59.018 -0.239 0.000 1.735 236 C CB -1.296 26.197 27.740 -0.412 0.000 2.031 236 C HN 0.560 nan 8.230 nan 0.000 0.474 237 F N 1.347 121.223 119.950 -0.123 0.000 2.095 237 F HA -0.191 4.338 4.527 0.002 0.000 0.298 237 F C 2.609 178.410 175.800 0.002 0.000 1.104 237 F CA 1.308 59.266 58.000 -0.071 0.000 1.232 237 F CB -0.511 38.488 39.000 -0.001 0.000 0.987 237 F HN 0.180 nan 8.300 nan 0.000 0.475 238 A N -0.140 122.806 122.820 0.209 0.000 1.933 238 A HA -0.204 4.117 4.320 0.003 0.000 0.218 238 A C 1.792 179.442 177.584 0.109 0.000 1.175 238 A CA 2.072 54.185 52.037 0.128 0.000 0.628 238 A CB -0.742 18.304 19.000 0.077 0.000 0.814 238 A HN 0.274 nan 8.150 nan 0.000 0.444 239 D N -0.864 119.598 120.400 0.104 0.000 2.097 239 D HA -0.119 4.522 4.640 0.003 0.000 0.195 239 D C 1.727 178.147 176.300 0.200 0.000 0.989 239 D CA 1.344 55.418 54.000 0.123 0.000 0.827 239 D CB -0.586 40.284 40.800 0.117 0.000 0.966 239 D HN 0.716 nan 8.370 nan 0.000 0.456 240 H N -0.268 118.824 119.070 0.035 0.000 2.423 240 H HA 0.019 4.576 4.556 0.002 0.000 0.297 240 H C 2.199 177.556 175.328 0.050 0.000 1.075 240 H CA 0.293 56.362 56.048 0.034 0.000 1.342 240 H CB 0.340 30.121 29.762 0.032 0.000 1.395 240 H HN 0.137 nan 8.280 nan 0.000 0.530 241 I N 0.602 121.282 120.570 0.184 0.000 2.233 241 I HA -0.258 3.914 4.170 0.003 0.000 0.243 241 I C 2.212 178.369 176.117 0.066 0.000 1.093 241 I CA 0.839 62.196 61.300 0.095 0.000 1.380 241 I CB -0.107 37.926 38.000 0.055 0.000 1.067 241 I HN 0.178 nan 8.210 nan 0.000 0.413 242 L N 0.715 121.973 121.223 0.058 0.000 2.012 242 L HA -0.259 4.083 4.340 0.003 0.000 0.210 242 L C 2.629 179.505 176.870 0.009 0.000 1.073 242 L CA 1.581 56.438 54.840 0.029 0.000 0.748 242 L CB -0.619 41.455 42.059 0.025 0.000 0.891 242 L HN 0.222 nan 8.230 nan 0.000 0.431 243 K N 0.175 120.581 120.400 0.009 0.000 2.103 243 K HA -0.270 4.051 4.320 0.003 0.000 0.207 243 K C 2.038 178.584 176.600 -0.090 0.000 1.048 243 K CA 1.799 58.055 56.287 -0.052 0.000 0.930 243 K CB 0.061 32.540 32.500 -0.035 0.000 0.716 243 K HN 0.087 nan 8.250 nan 0.000 0.444 244 E N 0.592 120.819 120.200 0.045 0.000 2.170 244 E HA -0.019 4.333 4.350 0.003 0.000 0.191 244 E C 1.819 178.565 176.600 0.244 0.000 0.981 244 E CA 0.636 57.143 56.400 0.177 0.000 0.830 244 E CB -0.066 29.747 29.700 0.188 0.000 0.775 244 E HN 0.325 nan 8.360 nan 0.000 0.470 245 L N 0.736 122.072 121.223 0.188 0.000 2.127 245 L HA -0.188 4.153 4.340 0.003 0.000 0.211 245 L C 1.281 178.285 176.870 0.224 0.000 1.089 245 L CA 1.206 56.182 54.840 0.226 0.000 0.757 245 L CB -0.235 41.847 42.059 0.038 0.000 0.899 245 L HN 0.124 nan 8.230 nan 0.000 0.434 246 D N -1.467 118.945 120.400 0.021 0.000 2.348 246 D HA -0.128 4.514 4.640 0.003 0.000 0.216 246 D C 1.782 178.029 176.300 -0.090 0.000 0.970 246 D CA 0.837 54.794 54.000 -0.072 0.000 0.889 246 D CB -0.048 40.638 40.800 -0.190 0.000 0.912 246 D HN 0.348 nan 8.370 nan 0.000 0.524 247 H N -1.129 117.988 119.070 0.079 0.000 2.539 247 H HA 0.114 4.672 4.556 0.004 0.000 0.267 247 H C 0.127 175.374 175.328 -0.135 0.000 0.982 247 H CA 0.092 56.102 56.048 -0.064 0.000 1.146 247 H CB -0.040 29.621 29.762 -0.168 0.000 1.382 247 H HN 0.111 nan 8.280 nan 0.000 0.577 248 F N 0.889 120.879 119.950 0.066 0.000 2.432 248 F HA 0.348 4.877 4.527 0.004 0.000 0.329 248 F C -1.709 174.102 175.800 0.019 0.000 1.076 248 F CA -2.792 55.230 58.000 0.036 0.000 1.018 248 F CB 0.515 39.525 39.000 0.016 0.000 1.201 248 F HN -0.166 nan 8.300 nan 0.000 0.489 249 P HA 0.042 nan 4.420 nan 0.000 0.265 249 P C 0.848 178.210 177.300 0.104 0.000 1.193 249 P CA 0.059 63.228 63.100 0.115 0.000 0.765 249 P CB 0.412 32.167 31.700 0.091 0.000 0.823 250 L N 1.961 123.223 121.223 0.066 0.000 2.265 250 L HA -0.112 4.230 4.340 0.003 0.000 0.215 250 L C 1.500 178.388 176.870 0.029 0.000 1.117 250 L CA 1.263 56.129 54.840 0.044 0.000 0.782 250 L CB -1.053 41.024 42.059 0.029 0.000 0.914 250 L HN 0.300 nan 8.230 nan 0.000 0.441 251 E N 0.348 120.567 120.200 0.031 0.000 2.502 251 E HA -0.066 4.286 4.350 0.003 0.000 0.194 251 E C 0.786 177.395 176.600 0.016 0.000 1.062 251 E CA 0.355 56.766 56.400 0.020 0.000 0.867 251 E CB -0.005 29.707 29.700 0.019 0.000 0.888 251 E HN 0.534 nan 8.360 nan 0.000 0.510 252 K N 0.451 120.865 120.400 0.023 0.000 2.481 252 K HA 0.259 4.581 4.320 0.003 0.000 0.210 252 K C 1.708 178.281 176.600 -0.045 0.000 1.161 252 K CA -0.246 56.045 56.287 0.006 0.000 1.023 252 K CB 0.540 33.067 32.500 0.045 0.000 0.971 252 K HN 0.003 nan 8.250 nan 0.000 0.577 253 R N 1.317 121.795 120.500 -0.036 0.000 2.115 253 R HA -0.142 4.199 4.340 0.003 0.000 0.239 253 R C 2.039 178.269 176.300 -0.117 0.000 1.133 253 R CA 2.444 58.489 56.100 -0.092 0.000 0.935 253 R CB -0.353 29.927 30.300 -0.035 0.000 0.853 253 R HN 0.191 nan 8.270 nan 0.000 0.433 254 S N 0.043 115.705 115.700 -0.063 0.000 2.537 254 S HA -0.110 4.362 4.470 0.003 0.000 0.240 254 S C 1.403 175.968 174.600 -0.059 0.000 0.981 254 S CA 1.225 59.396 58.200 -0.049 0.000 0.948 254 S CB 0.070 63.257 63.200 -0.023 0.000 0.759 254 S HN 0.255 nan 8.310 nan 0.000 0.531 255 E N 0.517 120.669 120.200 -0.081 0.000 2.460 255 E HA 0.289 4.641 4.350 0.003 0.000 0.200 255 E C -0.195 176.330 176.600 -0.124 0.000 1.011 255 E CA -0.186 56.168 56.400 -0.078 0.000 0.912 255 E CB 0.506 30.173 29.700 -0.055 0.000 0.953 255 E HN 0.347 nan 8.360 nan 0.000 0.494 256 V N 1.650 121.434 119.914 -0.217 0.000 2.557 256 V HA -0.031 4.091 4.120 0.003 0.000 0.301 256 V C 0.289 176.257 176.094 -0.210 0.000 1.026 256 V CA 0.010 62.108 62.300 -0.337 0.000 1.137 256 V CB 0.873 32.292 31.823 -0.674 0.000 0.917 256 V HN -0.106 nan 8.190 nan 0.000 0.484 257 V N 7.143 126.961 119.914 -0.160 0.000 2.432 257 V HA 0.326 4.448 4.120 0.003 0.000 0.275 257 V C 0.239 176.270 176.094 -0.106 0.000 1.043 257 V CA -0.296 61.949 62.300 -0.092 0.000 0.925 257 V CB 1.356 33.142 31.823 -0.061 0.000 0.985 257 V HN 0.620 nan 8.190 nan 0.000 0.466 258 I N 5.999 126.524 120.570 -0.076 0.000 2.301 258 I HA 0.226 4.398 4.170 0.003 0.000 0.292 258 I C -0.512 175.510 176.117 -0.158 0.000 1.046 258 I CA -0.365 60.831 61.300 -0.174 0.000 1.282 258 I CB 1.138 39.007 38.000 -0.219 0.000 1.409 258 I HN 0.358 nan 8.210 nan 0.000 0.484 259 L N 8.455 129.552 121.223 -0.210 0.000 2.283 259 L HA 0.411 4.753 4.340 0.003 0.000 0.281 259 L C -0.593 176.146 176.870 -0.218 0.000 1.033 259 L CA -0.142 54.623 54.840 -0.125 0.000 0.848 259 L CB 0.183 42.200 42.059 -0.070 0.000 1.226 259 L HN 0.230 nan 8.230 nan 0.000 0.429 260 F N 2.241 122.142 119.950 -0.081 0.000 2.467 260 F HA 0.311 4.839 4.527 0.002 0.000 0.362 260 F C 1.018 176.688 175.800 -0.216 0.000 1.090 260 F CA 0.357 58.259 58.000 -0.164 0.000 1.202 260 F CB 1.125 39.997 39.000 -0.214 0.000 1.113 260 F HN 0.391 nan 8.300 nan 0.000 0.541 261 S N 3.081 118.752 115.700 -0.048 0.000 2.707 261 S HA 0.825 5.296 4.470 0.003 0.000 0.312 261 S C -0.577 173.980 174.600 -0.071 0.000 1.116 261 S CA -0.486 57.655 58.200 -0.098 0.000 1.078 261 S CB 0.419 63.590 63.200 -0.047 0.000 0.997 261 S HN 0.786 nan 8.310 nan 0.000 0.477 262 A N 3.668 126.397 122.820 -0.151 0.000 2.322 262 A HA 0.729 5.051 4.320 0.003 0.000 0.327 262 A C -0.946 176.809 177.584 0.285 0.000 1.134 262 A CA -0.685 51.393 52.037 0.070 0.000 0.831 262 A CB 0.362 19.340 19.000 -0.036 0.000 1.288 262 A HN 0.929 nan 8.150 nan 0.000 0.472 263 H N 0.569 119.866 119.070 0.379 0.000 2.886 263 H HA 0.318 4.875 4.556 0.003 0.000 0.329 263 H C 0.991 176.667 175.328 0.580 0.000 1.044 263 H CA 1.440 57.696 56.048 0.345 0.000 1.456 263 H CB 0.902 30.764 29.762 0.166 0.000 1.464 263 H HN 0.641 nan 8.280 nan 0.000 0.573 264 S N 2.618 118.684 115.700 0.610 0.000 2.596 264 S HA 0.345 4.817 4.470 0.003 0.000 0.260 264 S C -0.258 174.655 174.600 0.522 0.000 1.336 264 S CA -0.619 57.940 58.200 0.597 0.000 0.993 264 S CB 0.281 63.823 63.200 0.569 0.000 0.923 264 S HN 0.464 nan 8.310 nan 0.000 0.567 265 L N 2.277 123.618 121.223 0.197 0.000 2.354 265 L HA 0.501 4.843 4.340 0.003 0.000 0.264 265 L C -2.460 174.033 176.870 -0.627 0.000 1.008 265 L CA -2.541 52.167 54.840 -0.221 0.000 0.819 265 L CB 2.347 44.258 42.059 -0.246 0.000 1.339 265 L HN 0.485 nan 8.230 nan 0.000 0.420 266 P HA 0.127 nan 4.420 nan 0.000 0.271 266 P C 0.480 177.421 177.300 -0.599 0.000 1.218 266 P CA -0.429 61.855 63.100 -1.360 0.000 0.780 266 P CB 0.518 31.494 31.700 -1.207 0.000 0.901 267 M N 1.379 120.737 119.600 -0.404 0.000 2.358 267 M HA -0.113 4.369 4.480 0.003 0.000 0.264 267 M C 1.655 177.835 176.300 -0.199 0.000 1.064 267 M CA 1.748 56.911 55.300 -0.228 0.000 1.093 267 M CB -1.758 30.762 32.600 -0.132 0.000 1.401 267 M HN 0.388 nan 8.290 nan 0.000 0.440 268 S N -0.927 114.637 115.700 -0.227 0.000 2.428 268 S HA -0.026 4.446 4.470 0.003 0.000 0.230 268 S C 1.934 176.434 174.600 -0.166 0.000 1.014 268 S CA 0.812 58.912 58.200 -0.167 0.000 0.957 268 S CB -0.722 62.385 63.200 -0.155 0.000 0.784 268 S HN 0.283 nan 8.310 nan 0.000 0.499 269 V N 1.403 121.182 119.914 -0.225 0.000 2.446 269 V HA -0.033 4.088 4.120 0.003 0.000 0.244 269 V C 2.589 178.597 176.094 -0.145 0.000 1.039 269 V CA 1.064 63.250 62.300 -0.189 0.000 1.045 269 V CB -0.597 31.078 31.823 -0.247 0.000 0.681 269 V HN 0.402 nan 8.190 nan 0.000 0.459 270 V N 0.974 120.788 119.914 -0.167 0.000 2.255 270 V HA -0.261 3.860 4.120 0.003 0.000 0.247 270 V C 2.286 178.329 176.094 -0.085 0.000 1.051 270 V CA 2.279 64.505 62.300 -0.123 0.000 1.018 270 V CB -0.863 30.867 31.823 -0.155 0.000 0.641 270 V HN 0.565 nan 8.190 nan 0.000 0.445 271 N N -0.122 118.524 118.700 -0.090 0.000 2.443 271 N HA -0.158 4.583 4.740 0.003 0.000 0.184 271 N C 1.855 177.335 175.510 -0.050 0.000 1.037 271 N CA 0.976 53.988 53.050 -0.063 0.000 0.896 271 N CB -0.499 37.950 38.487 -0.064 0.000 0.959 271 N HN 0.467 nan 8.380 nan 0.000 0.442 272 R N 0.027 120.492 120.500 -0.057 0.000 2.193 272 R HA 0.002 4.344 4.340 0.003 0.000 0.213 272 R C 0.482 176.767 176.300 -0.025 0.000 1.055 272 R CA 0.973 57.047 56.100 -0.042 0.000 0.995 272 R CB 0.147 30.416 30.300 -0.052 0.000 0.893 272 R HN 0.238 nan 8.270 nan 0.000 0.459 273 G N 0.975 109.761 108.800 -0.023 0.000 2.145 273 G HA2 -0.225 3.737 3.960 0.003 0.000 0.145 273 G HA3 -0.225 3.737 3.960 0.003 0.000 0.145 273 G C -0.665 174.245 174.900 0.017 0.000 1.017 273 G CA -0.056 45.041 45.100 -0.004 0.000 0.682 273 G HN 0.484 nan 8.290 nan 0.000 0.504 274 D N 0.767 121.175 120.400 0.014 0.000 2.458 274 D HA 0.375 5.016 4.640 0.003 0.000 0.243 274 D C 0.189 176.549 176.300 0.100 0.000 1.146 274 D CA -0.572 53.462 54.000 0.057 0.000 0.877 274 D CB 1.181 41.992 40.800 0.019 0.000 1.176 274 D HN 0.110 nan 8.370 nan 0.000 0.461 275 P HA -0.106 nan 4.420 nan 0.000 0.241 275 P C 0.982 178.402 177.300 0.201 0.000 1.191 275 P CA 0.434 63.626 63.100 0.153 0.000 0.771 275 P CB 0.043 31.828 31.700 0.142 0.000 0.929 276 Y N 3.264 123.621 120.300 0.095 0.000 2.053 276 Y HA -0.183 4.369 4.550 0.003 0.000 0.277 276 Y C -0.706 175.277 175.900 0.138 0.000 1.159 276 Y CA 2.605 60.765 58.100 0.099 0.000 1.125 276 Y CB -1.994 36.497 38.460 0.051 0.000 0.969 276 Y HN 0.056 nan 8.280 nan 0.000 0.492 277 P HA -0.224 nan 4.420 nan 0.000 0.216 277 P C 1.500 178.858 177.300 0.095 0.000 1.150 277 P CA 2.173 65.321 63.100 0.081 0.000 0.843 277 P CB -0.196 31.489 31.700 -0.024 0.000 0.787 278 Q N 0.209 120.045 119.800 0.059 0.000 2.123 278 Q HA -0.172 4.170 4.340 0.003 0.000 0.199 278 Q C 1.863 177.873 176.000 0.017 0.000 0.966 278 Q CA 1.595 57.425 55.803 0.045 0.000 0.845 278 Q CB -0.265 28.498 28.738 0.043 0.000 0.907 278 Q HN 0.370 nan 8.270 nan 0.000 0.439 279 E N -0.456 119.748 120.200 0.007 0.000 2.107 279 E HA -0.085 4.267 4.350 0.003 0.000 0.191 279 E C 2.128 178.681 176.600 -0.078 0.000 0.982 279 E CA 0.977 57.370 56.400 -0.010 0.000 0.809 279 E CB 0.204 29.925 29.700 0.036 0.000 0.756 279 E HN 0.129 nan 8.360 nan 0.000 0.459 280 V N 1.188 121.009 119.914 -0.156 0.000 2.407 280 V HA -0.229 3.893 4.120 0.003 0.000 0.248 280 V C 2.250 178.232 176.094 -0.186 0.000 1.055 280 V CA 1.725 63.892 62.300 -0.222 0.000 1.049 280 V CB -0.325 31.303 31.823 -0.324 0.000 0.662 280 V HN 0.191 nan 8.190 nan 0.000 0.455 281 S N 0.145 115.791 115.700 -0.090 0.000 2.382 281 S HA -0.153 4.319 4.470 0.003 0.000 0.228 281 S C 2.188 176.717 174.600 -0.118 0.000 1.027 281 S CA 1.354 59.504 58.200 -0.083 0.000 0.991 281 S CB -0.395 62.815 63.200 0.018 0.000 0.823 281 S HN 0.661 nan 8.310 nan 0.000 0.469 282 A N 1.212 123.982 122.820 -0.084 0.000 1.930 282 A HA -0.077 4.245 4.320 0.003 0.000 0.217 282 A C 2.311 179.826 177.584 -0.115 0.000 1.175 282 A CA 1.876 53.871 52.037 -0.070 0.000 0.627 282 A CB -1.214 17.771 19.000 -0.024 0.000 0.815 282 A HN 0.464 nan 8.150 nan 0.000 0.443 283 T N -0.205 114.262 114.554 -0.145 0.000 2.708 283 T HA -0.126 4.225 4.350 0.003 0.000 0.266 283 T C 1.889 176.389 174.700 -0.333 0.000 1.037 283 T CA 1.576 63.574 62.100 -0.170 0.000 1.146 283 T CB -0.478 68.285 68.868 -0.175 0.000 0.865 283 T HN 0.144 nan 8.240 nan 0.000 0.435 284 V N 1.387 121.005 119.914 -0.495 0.000 2.287 284 V HA -0.236 3.886 4.120 0.003 0.000 0.248 284 V C 2.666 178.339 176.094 -0.701 0.000 1.053 284 V CA 1.940 63.713 62.300 -0.879 0.000 1.027 284 V CB -0.668 30.634 31.823 -0.868 0.000 0.646 284 V HN 0.377 nan 8.190 nan 0.000 0.447 285 Q N -0.098 119.465 119.800 -0.394 0.000 2.079 285 Q HA -0.201 4.141 4.340 0.003 0.000 0.200 285 Q C 2.146 178.007 176.000 -0.230 0.000 0.974 285 Q CA 1.719 57.369 55.803 -0.256 0.000 0.840 285 Q CB -0.212 28.473 28.738 -0.088 0.000 0.898 285 Q HN 0.442 nan 8.270 nan 0.000 0.430 286 K N -0.987 119.303 120.400 -0.182 0.000 2.057 286 K HA -0.061 4.261 4.320 0.003 0.000 0.207 286 K C 1.829 178.340 176.600 -0.149 0.000 1.049 286 K CA 1.123 57.339 56.287 -0.118 0.000 0.931 286 K CB -0.450 32.021 32.500 -0.048 0.000 0.714 286 K HN 0.086 nan 8.250 nan 0.000 0.440 287 V N 0.565 120.359 119.914 -0.199 0.000 2.358 287 V HA -0.250 3.871 4.120 0.003 0.000 0.246 287 V C 2.168 178.136 176.094 -0.211 0.000 1.047 287 V CA 1.465 63.679 62.300 -0.143 0.000 1.035 287 V CB -0.384 31.363 31.823 -0.127 0.000 0.658 287 V HN 0.322 nan 8.190 nan 0.000 0.452 288 M N -0.598 118.770 119.600 -0.386 0.000 2.229 288 M HA -0.106 4.376 4.480 0.003 0.000 0.264 288 M C 2.117 177.956 176.300 -0.769 0.000 1.063 288 M CA 1.376 56.367 55.300 -0.516 0.000 1.114 288 M CB -1.173 31.009 32.600 -0.695 0.000 1.387 288 M HN 0.463 nan 8.290 nan 0.000 0.420 289 E N -0.215 119.603 120.200 -0.636 0.000 2.077 289 E HA -0.226 4.126 4.350 0.003 0.000 0.193 289 E C 2.094 178.502 176.600 -0.320 0.000 0.989 289 E CA 1.076 57.143 56.400 -0.555 0.000 0.800 289 E CB -0.256 29.331 29.700 -0.188 0.000 0.746 289 E HN 0.295 nan 8.360 nan 0.000 0.452 290 R N 1.149 121.524 120.500 -0.207 0.000 2.152 290 R HA -0.083 4.259 4.340 0.003 0.000 0.232 290 R C 1.745 177.985 176.300 -0.100 0.000 1.117 290 R CA 1.018 57.055 56.100 -0.105 0.000 0.981 290 R CB -0.134 30.137 30.300 -0.049 0.000 0.870 290 R HN 0.148 nan 8.270 nan 0.000 0.451 291 L N 0.525 121.655 121.223 -0.155 0.000 2.607 291 L HA 0.175 4.517 4.340 0.003 0.000 0.228 291 L C -0.028 176.777 176.870 -0.108 0.000 1.123 291 L CA 0.041 54.820 54.840 -0.103 0.000 0.890 291 L CB 0.044 42.056 42.059 -0.078 0.000 1.103 291 L HN 0.214 nan 8.230 nan 0.000 0.468 292 E N -1.406 118.685 120.200 -0.180 0.000 3.070 292 E HA -0.295 4.057 4.350 0.003 0.000 0.285 292 E C -0.486 176.164 176.600 0.083 0.000 0.972 292 E CA 0.655 57.026 56.400 -0.049 0.000 0.915 292 E CB -2.431 27.290 29.700 0.035 0.000 1.466 292 E HN 0.553 nan 8.360 nan 0.000 0.432 293 Y N -2.645 117.675 120.300 0.033 0.000 3.305 293 Y HA -0.366 4.184 4.550 0.001 0.000 0.212 293 Y C 2.055 177.992 175.900 0.063 0.000 1.248 293 Y CA 0.669 58.812 58.100 0.071 0.000 1.359 293 Y CB -2.931 35.581 38.460 0.087 0.000 1.407 293 Y HN 0.601 nan 8.280 nan 0.000 0.572 294 C N -2.690 116.677 119.300 0.111 0.000 2.432 294 C HA 0.091 4.552 4.460 0.003 0.000 0.282 294 C C 1.074 176.106 174.990 0.069 0.000 1.388 294 C CA 0.724 59.788 59.018 0.075 0.000 1.777 294 C CB -0.880 26.878 27.740 0.029 0.000 1.882 294 C HN 0.630 nan 8.230 nan 0.000 0.520 295 N N 0.193 118.949 118.700 0.094 0.000 2.455 295 N HA 0.646 5.388 4.740 0.003 0.000 0.278 295 N C -2.960 172.647 175.510 0.161 0.000 1.291 295 N CA -1.078 52.017 53.050 0.074 0.000 0.780 295 N CB 1.512 40.002 38.487 0.006 0.000 1.520 295 N HN 0.126 nan 8.380 nan 0.000 0.486 296 P HA 0.233 nan 4.420 nan 0.000 0.276 296 P C -1.589 175.814 177.300 0.171 0.000 1.244 296 P CA -0.028 63.135 63.100 0.105 0.000 0.801 296 P CB 0.616 32.320 31.700 0.006 0.000 1.006 297 Y N -1.369 118.978 120.300 0.079 0.000 2.655 297 Y HA 0.820 5.371 4.550 0.002 0.000 0.336 297 Y C -0.992 174.973 175.900 0.108 0.000 1.154 297 Y CA -1.295 56.874 58.100 0.115 0.000 1.055 297 Y CB 1.323 39.957 38.460 0.290 0.000 1.295 297 Y HN 0.142 nan 8.280 nan 0.000 0.465 298 R N 1.594 122.216 120.500 0.203 0.000 2.668 298 R HA 0.487 4.829 4.340 0.003 0.000 0.272 298 R C -2.200 174.230 176.300 0.216 0.000 1.019 298 R CA -1.052 55.102 56.100 0.090 0.000 0.894 298 R CB 2.385 32.688 30.300 0.006 0.000 1.228 298 R HN 0.899 nan 8.270 nan 0.000 0.460 299 L N 3.299 124.582 121.223 0.101 0.000 2.265 299 L HA 0.559 4.900 4.340 0.003 0.000 0.289 299 L C -0.518 176.204 176.870 -0.247 0.000 1.033 299 L CA -0.484 54.310 54.840 -0.076 0.000 0.814 299 L CB 1.254 43.219 42.059 -0.157 0.000 1.203 299 L HN 0.440 nan 8.230 nan 0.000 0.423 300 V N 1.685 121.389 119.914 -0.350 0.000 3.113 300 V HA 0.762 4.884 4.120 0.003 0.000 0.316 300 V C -1.384 174.385 176.094 -0.542 0.000 1.125 300 V CA -0.823 61.301 62.300 -0.293 0.000 1.026 300 V CB 1.733 33.528 31.823 -0.048 0.000 1.080 300 V HN 0.784 nan 8.190 nan 0.000 0.444 301 W N 1.278 122.627 121.300 0.081 0.000 2.656 301 W HA 0.760 5.422 4.660 0.004 0.000 0.327 301 W C -0.066 176.476 176.519 0.039 0.000 1.041 301 W CA -0.401 56.999 57.345 0.092 0.000 1.229 301 W CB 1.446 30.995 29.460 0.148 0.000 1.397 301 W HN 0.905 nan 8.180 nan 0.000 0.479 302 Q N 0.138 120.039 119.800 0.169 0.000 2.286 302 Q HA 0.680 5.021 4.340 0.003 0.000 0.250 302 Q C 0.264 176.224 176.000 -0.067 0.000 1.021 302 Q CA -0.814 54.992 55.803 0.005 0.000 0.930 302 Q CB 1.416 30.099 28.738 -0.091 0.000 1.266 302 Q HN 0.423 nan 8.270 nan 0.000 0.491 303 S N 0.425 116.040 115.700 -0.141 0.000 3.614 303 S HA -0.206 4.266 4.470 0.003 0.000 0.360 303 S C 0.837 175.230 174.600 -0.345 0.000 1.023 303 S CA 1.009 59.096 58.200 -0.187 0.000 1.114 303 S CB -1.292 61.837 63.200 -0.119 0.000 0.907 303 S HN 0.832 nan 8.310 nan 0.000 0.470 304 K N 1.432 121.577 120.400 -0.425 0.000 2.066 304 K HA -0.229 4.092 4.320 0.003 0.000 0.221 304 K C 1.223 177.026 176.600 -1.329 0.000 1.056 304 K CA 1.734 57.492 56.287 -0.881 0.000 0.950 304 K CB -2.125 30.050 32.500 -0.541 0.000 0.726 304 K HN 1.697 nan 8.250 nan 0.000 0.456 305 V N -1.843 117.667 119.914 -0.672 0.000 3.796 305 V HA 0.115 4.237 4.120 0.003 0.000 0.495 305 V C 0.034 175.936 176.094 -0.321 0.000 0.682 305 V CA 1.181 63.226 62.300 -0.425 0.000 1.997 305 V CB -2.023 29.633 31.823 -0.278 0.000 2.406 305 V HN 1.411 nan 8.190 nan 0.000 0.506 306 G N 4.487 113.201 108.800 -0.144 0.000 2.423 306 G HA2 0.391 4.352 3.960 0.003 0.000 0.684 306 G HA3 0.391 4.352 3.960 0.003 0.000 0.684 306 G C -1.192 173.722 174.900 0.023 0.000 1.309 306 G CA 0.168 45.276 45.100 0.014 0.000 0.950 306 G HN 1.580 nan 8.290 nan 0.000 0.587 307 P HA 0.266 nan 4.420 nan 0.000 0.244 307 P C 0.861 178.236 177.300 0.125 0.000 1.191 307 P CA 0.215 63.361 63.100 0.076 0.000 0.829 307 P CB 0.213 31.947 31.700 0.057 0.000 1.008 308 M N 1.826 121.543 119.600 0.195 0.000 2.167 308 M HA 0.234 4.715 4.480 0.003 0.000 0.300 308 M C -2.093 174.382 176.300 0.292 0.000 1.171 308 M CA -2.159 53.256 55.300 0.192 0.000 1.171 308 M CB -0.977 31.713 32.600 0.151 0.000 1.396 308 M HN -0.093 nan 8.290 nan 0.000 0.466 309 P HA 0.196 nan 4.420 nan 0.000 0.281 309 P C -1.418 175.981 177.300 0.166 0.000 1.252 309 P CA -0.024 63.181 63.100 0.175 0.000 0.778 309 P CB 0.326 32.064 31.700 0.064 0.000 0.895 310 W N 2.250 123.533 121.300 -0.029 0.000 2.736 310 W HA 0.414 5.075 4.660 0.003 0.000 0.355 310 W C -0.174 176.297 176.519 -0.080 0.000 1.102 310 W CA -0.862 56.453 57.345 -0.050 0.000 1.164 310 W CB 0.753 30.198 29.460 -0.024 0.000 1.422 310 W HN 0.175 nan 8.180 nan 0.000 0.572 311 L N 2.633 123.884 121.223 0.046 0.000 2.462 311 L HA 0.546 4.888 4.340 0.003 0.000 0.272 311 L C 0.301 177.138 176.870 -0.056 0.000 1.166 311 L CA 0.806 55.554 54.840 -0.154 0.000 0.880 311 L CB -0.470 41.280 42.059 -0.515 0.000 1.142 311 L HN 0.455 nan 8.230 nan 0.000 0.473 312 G N 4.797 113.620 108.800 0.038 0.000 2.932 312 G HA2 0.660 4.621 3.960 0.003 0.000 0.283 312 G HA3 0.660 4.621 3.960 0.003 0.000 0.283 312 G C -2.806 172.286 174.900 0.320 0.000 1.336 312 G CA -1.084 44.139 45.100 0.204 0.000 1.056 312 G HN 0.619 nan 8.290 nan 0.000 0.522 313 P HA 0.138 nan 4.420 nan 0.000 0.271 313 P C -0.729 176.728 177.300 0.263 0.000 1.218 313 P CA 0.010 63.249 63.100 0.232 0.000 0.780 313 P CB 0.941 32.736 31.700 0.158 0.000 0.901 314 Q N 0.612 120.516 119.800 0.173 0.000 2.327 314 Q HA 0.129 4.470 4.340 0.003 0.000 0.254 314 Q C 1.315 177.377 176.000 0.102 0.000 0.952 314 Q CA -0.187 55.699 55.803 0.139 0.000 0.884 314 Q CB 0.266 29.047 28.738 0.072 0.000 1.224 314 Q HN 0.419 nan 8.270 nan 0.000 0.422 315 T N 1.465 116.065 114.554 0.077 0.000 2.720 315 T HA -0.178 4.174 4.350 0.003 0.000 0.268 315 T C 0.878 175.624 174.700 0.077 0.000 1.037 315 T CA 1.551 63.682 62.100 0.052 0.000 1.144 315 T CB -0.115 68.764 68.868 0.019 0.000 0.864 315 T HN 0.562 nan 8.240 nan 0.000 0.444 316 D N 1.676 122.117 120.400 0.067 0.000 2.103 316 D HA -0.141 4.501 4.640 0.003 0.000 0.190 316 D C 2.295 178.725 176.300 0.216 0.000 0.997 316 D CA 1.615 55.695 54.000 0.133 0.000 0.833 316 D CB -0.426 40.357 40.800 -0.029 0.000 0.961 316 D HN 0.717 nan 8.370 nan 0.000 0.447 317 E N 0.646 120.920 120.200 0.124 0.000 2.153 317 E HA -0.085 4.267 4.350 0.003 0.000 0.194 317 E C 2.045 178.693 176.600 0.081 0.000 0.988 317 E CA 1.012 57.479 56.400 0.112 0.000 0.811 317 E CB -0.208 29.540 29.700 0.080 0.000 0.746 317 E HN -0.017 nan 8.360 nan 0.000 0.466 318 S N 1.044 116.786 115.700 0.071 0.000 2.368 318 S HA -0.054 4.418 4.470 0.003 0.000 0.224 318 S C 1.992 176.599 174.600 0.011 0.000 1.029 318 S CA 0.886 59.111 58.200 0.041 0.000 0.988 318 S CB -0.211 63.014 63.200 0.041 0.000 0.838 318 S HN 0.247 nan 8.310 nan 0.000 0.462 319 I N 1.379 121.957 120.570 0.014 0.000 2.179 319 I HA -0.211 3.960 4.170 0.003 0.000 0.242 319 I C 2.553 178.577 176.117 -0.154 0.000 1.088 319 I CA 1.232 62.494 61.300 -0.063 0.000 1.357 319 I CB -0.301 37.666 38.000 -0.054 0.000 1.051 319 I HN 0.262 nan 8.210 nan 0.000 0.409 320 K N 1.161 121.474 120.400 -0.145 0.000 2.026 320 K HA -0.148 4.174 4.320 0.003 0.000 0.208 320 K C 2.129 178.690 176.600 -0.064 0.000 1.048 320 K CA 1.650 57.845 56.287 -0.153 0.000 0.929 320 K CB -0.382 32.125 32.500 0.012 0.000 0.713 320 K HN 0.345 nan 8.250 nan 0.000 0.439 321 G N 1.332 110.121 108.800 -0.018 0.000 2.421 321 G HA2 -0.232 3.729 3.960 0.003 0.000 0.216 321 G HA3 -0.232 3.729 3.960 0.003 0.000 0.216 321 G C 1.499 176.385 174.900 -0.023 0.000 1.171 321 G CA 0.745 45.841 45.100 -0.008 0.000 0.775 321 G HN 0.228 nan 8.290 nan 0.000 0.543 322 L N -0.072 121.132 121.223 -0.032 0.000 2.083 322 L HA -0.119 4.223 4.340 0.003 0.000 0.209 322 L C 2.968 179.812 176.870 -0.044 0.000 1.083 322 L CA 0.720 55.539 54.840 -0.035 0.000 0.752 322 L CB -0.363 41.674 42.059 -0.037 0.000 0.899 322 L HN 0.278 nan 8.230 nan 0.000 0.433 323 C N -0.238 119.023 119.300 -0.065 0.000 2.457 323 C HA -0.101 4.360 4.460 0.003 0.000 0.278 323 C C 2.431 177.394 174.990 -0.047 0.000 1.309 323 C CA 0.355 59.334 59.018 -0.066 0.000 1.735 323 C CB -0.677 26.999 27.740 -0.107 0.000 1.992 323 C HN 0.488 nan 8.230 nan 0.000 0.493 324 E N 0.136 120.312 120.200 -0.041 0.000 2.472 324 E HA -0.095 4.257 4.350 0.003 0.000 0.200 324 E C 1.370 177.959 176.600 -0.018 0.000 1.046 324 E CA 0.572 56.957 56.400 -0.024 0.000 0.871 324 E CB -0.009 29.682 29.700 -0.014 0.000 0.806 324 E HN 0.621 nan 8.360 nan 0.000 0.533 325 R N -0.768 119.719 120.500 -0.021 0.000 2.652 325 R HA 0.179 4.521 4.340 0.003 0.000 0.372 325 R C 0.663 176.952 176.300 -0.019 0.000 1.104 325 R CA 0.319 56.409 56.100 -0.017 0.000 1.072 325 R CB 1.129 31.419 30.300 -0.016 0.000 1.367 325 R HN 0.172 nan 8.270 nan 0.000 0.577 326 G N 1.435 110.222 108.800 -0.020 0.000 2.179 326 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 326 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 326 G C 0.063 174.951 174.900 -0.021 0.000 0.977 326 G CA -0.293 44.795 45.100 -0.019 0.000 0.641 326 G HN 0.129 nan 8.290 nan 0.000 0.533 327 R N 0.376 120.861 120.500 -0.026 0.000 2.419 327 R HA 0.450 4.792 4.340 0.003 0.000 0.305 327 R C 1.043 177.327 176.300 -0.026 0.000 1.242 327 R CA -0.212 55.870 56.100 -0.029 0.000 1.105 327 R CB 0.949 31.229 30.300 -0.034 0.000 1.116 327 R HN 0.203 nan 8.270 nan 0.000 0.523 328 K N 0.905 121.296 120.400 -0.014 0.000 2.228 328 K HA 0.004 4.326 4.320 0.003 0.000 0.202 328 K C -0.119 176.499 176.600 0.030 0.000 1.051 328 K CA 0.879 57.166 56.287 0.001 0.000 0.960 328 K CB 0.168 32.674 32.500 0.009 0.000 0.743 328 K HN 0.373 nan 8.250 nan 0.000 0.458 329 N N 0.281 118.997 118.700 0.027 0.000 2.476 329 N HA 0.350 5.092 4.740 0.003 0.000 0.257 329 N C -1.145 174.368 175.510 0.006 0.000 0.970 329 N CA -0.202 52.897 53.050 0.082 0.000 0.938 329 N CB 1.423 39.939 38.487 0.048 0.000 1.144 329 N HN -0.073 nan 8.380 nan 0.000 0.500 330 I N 1.833 122.464 120.570 0.102 0.000 2.465 330 I HA 0.348 4.520 4.170 0.003 0.000 0.291 330 I C -1.108 175.092 176.117 0.139 0.000 1.014 330 I CA -1.069 60.256 61.300 0.043 0.000 1.093 330 I CB 1.793 39.805 38.000 0.019 0.000 1.267 330 I HN 0.238 nan 8.210 nan 0.000 0.431 331 L N 7.840 129.083 121.223 0.034 0.000 2.316 331 L HA 0.527 4.868 4.340 0.003 0.000 0.280 331 L C -1.007 175.836 176.870 -0.045 0.000 1.006 331 L CA -0.192 54.699 54.840 0.084 0.000 0.836 331 L CB 0.972 43.038 42.059 0.011 0.000 1.221 331 L HN 0.435 nan 8.230 nan 0.000 0.418 332 L N 5.808 127.020 121.223 -0.018 0.000 2.305 332 L HA 0.557 4.899 4.340 0.003 0.000 0.281 332 L C -0.567 176.247 176.870 -0.094 0.000 1.085 332 L CA -0.716 54.083 54.840 -0.069 0.000 0.813 332 L CB 1.485 43.528 42.059 -0.027 0.000 1.157 332 L HN 0.322 nan 8.230 nan 0.000 0.436 333 V N 4.333 124.145 119.914 -0.169 0.000 2.444 333 V HA 0.310 4.432 4.120 0.003 0.000 0.294 333 V C -2.127 173.953 176.094 -0.024 0.000 1.022 333 V CA -1.458 60.758 62.300 -0.139 0.000 0.850 333 V CB 1.876 33.472 31.823 -0.377 0.000 0.992 333 V HN 0.614 nan 8.190 nan 0.000 0.426 334 P HA 0.195 nan 4.420 nan 0.000 0.260 334 P C 0.466 177.869 177.300 0.173 0.000 1.651 334 P CA 0.058 63.280 63.100 0.202 0.000 1.139 334 P CB 0.952 32.855 31.700 0.338 0.000 1.756 335 I N 2.737 123.322 120.570 0.026 0.000 3.251 335 I HA 0.055 4.227 4.170 0.003 0.000 0.277 335 I C 1.508 177.609 176.117 -0.028 0.000 1.268 335 I CA 0.741 61.919 61.300 -0.205 0.000 1.449 335 I CB -0.030 37.837 38.000 -0.222 0.000 1.083 335 I HN 0.282 nan 8.210 nan 0.000 0.464 336 A N -1.147 121.767 122.820 0.156 0.000 2.585 336 A HA 0.354 4.676 4.320 0.003 0.000 0.266 336 A C 0.002 177.814 177.584 0.380 0.000 1.178 336 A CA -0.262 51.922 52.037 0.245 0.000 0.966 336 A CB -0.112 19.063 19.000 0.291 0.000 1.170 336 A HN 0.224 nan 8.150 nan 0.000 0.558 337 F N 0.681 120.723 119.950 0.153 0.000 2.617 337 F HA 0.330 4.858 4.527 0.003 0.000 0.325 337 F C 1.137 176.988 175.800 0.085 0.000 1.179 337 F CA 0.045 58.090 58.000 0.075 0.000 0.965 337 F CB 1.820 40.778 39.000 -0.069 0.000 1.232 337 F HN 0.024 nan 8.300 nan 0.000 0.461 338 T N 0.039 114.400 114.554 -0.322 0.000 3.284 338 T HA 0.235 4.586 4.350 0.003 0.000 0.252 338 T C 0.191 174.739 174.700 -0.254 0.000 1.144 338 T CA 0.530 62.463 62.100 -0.277 0.000 1.021 338 T CB -0.597 68.069 68.868 -0.337 0.000 0.984 338 T HN 0.474 nan 8.240 nan 0.000 0.545 339 S N -0.467 115.172 115.700 -0.100 0.000 2.607 339 S HA 0.495 4.967 4.470 0.003 0.000 0.273 339 S C -1.421 173.419 174.600 0.400 0.000 1.148 339 S CA -1.164 57.075 58.200 0.065 0.000 0.833 339 S CB 1.384 64.620 63.200 0.059 0.000 1.130 339 S HN 0.140 nan 8.310 nan 0.000 0.470 340 D N 2.643 123.218 120.400 0.292 0.000 2.506 340 D HA 0.265 4.907 4.640 0.003 0.000 0.234 340 D C 0.410 176.938 176.300 0.380 0.000 1.143 340 D CA 0.934 55.088 54.000 0.257 0.000 0.871 340 D CB 0.110 41.013 40.800 0.172 0.000 1.190 340 D HN 0.751 nan 8.370 nan 0.000 0.459 341 H N -1.026 118.153 119.070 0.182 0.000 2.947 341 H HA 0.413 4.971 4.556 0.003 0.000 0.290 341 H C -0.018 175.304 175.328 -0.009 0.000 1.430 341 H CA -0.999 55.111 56.048 0.104 0.000 1.189 341 H CB 0.079 29.889 29.762 0.081 0.000 1.875 341 H HN 0.175 nan 8.280 nan 0.000 0.568 342 I N 1.748 122.299 120.570 -0.032 0.000 2.683 342 I HA -0.054 4.118 4.170 0.003 0.000 0.286 342 I C 0.809 176.844 176.117 -0.136 0.000 1.175 342 I CA 0.601 61.803 61.300 -0.164 0.000 1.429 342 I CB 0.306 38.174 38.000 -0.220 0.000 1.371 342 I HN 0.409 nan 8.210 nan 0.000 0.569 343 E N 3.803 123.905 120.200 -0.163 0.000 2.602 343 E HA 0.299 4.651 4.350 0.003 0.000 0.255 343 E C 0.066 176.593 176.600 -0.123 0.000 1.268 343 E CA -0.705 55.606 56.400 -0.148 0.000 1.007 343 E CB 0.614 30.235 29.700 -0.131 0.000 1.208 343 E HN 0.667 nan 8.360 nan 0.000 0.584 344 T N -1.535 112.958 114.554 -0.103 0.000 2.788 344 T HA 0.089 4.441 4.350 0.003 0.000 0.280 344 T C 1.044 175.649 174.700 -0.158 0.000 0.984 344 T CA -0.721 61.311 62.100 -0.114 0.000 0.972 344 T CB 0.634 69.466 68.868 -0.060 0.000 1.039 344 T HN 0.371 nan 8.240 nan 0.000 0.530 345 L N 0.190 121.255 121.223 -0.263 0.000 2.042 345 L HA -0.003 4.339 4.340 0.003 0.000 0.210 345 L C 2.098 178.710 176.870 -0.429 0.000 1.076 345 L CA 1.676 56.253 54.840 -0.439 0.000 0.749 345 L CB -1.064 40.560 42.059 -0.724 0.000 0.893 345 L HN 0.801 nan 8.230 nan 0.000 0.432 346 Y N -0.647 119.604 120.300 -0.081 0.000 2.583 346 Y HA -0.011 4.541 4.550 0.003 0.000 0.293 346 Y C 2.161 178.048 175.900 -0.021 0.000 1.157 346 Y CA 0.528 58.614 58.100 -0.023 0.000 1.315 346 Y CB -0.014 38.441 38.460 -0.008 0.000 1.021 346 Y HN 0.367 nan 8.280 nan 0.000 0.536 347 E N -0.590 119.636 120.200 0.044 0.000 2.251 347 E HA 0.025 4.377 4.350 0.003 0.000 0.194 347 E C 1.494 178.085 176.600 -0.015 0.000 0.964 347 E CA 0.368 56.776 56.400 0.013 0.000 0.868 347 E CB 0.260 29.948 29.700 -0.019 0.000 0.828 347 E HN 0.405 nan 8.360 nan 0.000 0.481 348 L N 0.637 121.832 121.223 -0.047 0.000 2.228 348 L HA 0.079 4.421 4.340 0.003 0.000 0.196 348 L C 1.201 178.055 176.870 -0.027 0.000 1.162 348 L CA -0.043 54.767 54.840 -0.050 0.000 0.801 348 L CB -0.168 41.842 42.059 -0.082 0.000 0.983 348 L HN 0.052 nan 8.230 nan 0.000 0.471 349 D N 1.595 121.968 120.400 -0.046 0.000 2.479 349 D HA -0.105 4.537 4.640 0.003 0.000 0.257 349 D C 0.930 177.275 176.300 0.075 0.000 1.230 349 D CA 0.366 54.376 54.000 0.016 0.000 0.912 349 D CB 1.121 41.933 40.800 0.021 0.000 1.130 349 D HN 0.270 nan 8.370 nan 0.000 0.515 350 I N 3.526 124.133 120.570 0.062 0.000 2.676 350 I HA -0.189 3.983 4.170 0.003 0.000 0.259 350 I C 1.658 177.818 176.117 0.071 0.000 1.194 350 I CA 0.677 62.014 61.300 0.062 0.000 1.473 350 I CB 0.229 38.248 38.000 0.031 0.000 1.096 350 I HN 0.417 nan 8.210 nan 0.000 0.443 351 E N -0.051 120.191 120.200 0.070 0.000 2.106 351 E HA -0.236 4.116 4.350 0.003 0.000 0.192 351 E C 1.850 178.436 176.600 -0.023 0.000 0.984 351 E CA 1.453 57.854 56.400 0.002 0.000 0.806 351 E CB -0.169 29.507 29.700 -0.041 0.000 0.750 351 E HN 0.571 nan 8.360 nan 0.000 0.458 352 Y N 1.046 121.359 120.300 0.023 0.000 2.243 352 Y HA -0.176 4.376 4.550 0.003 0.000 0.293 352 Y C 2.916 178.949 175.900 0.223 0.000 1.124 352 Y CA 1.309 59.463 58.100 0.089 0.000 1.159 352 Y CB -0.185 38.235 38.460 -0.068 0.000 1.008 352 Y HN 0.065 nan 8.280 nan 0.000 0.527 353 S N -0.158 115.750 115.700 0.346 0.000 2.400 353 S HA -0.286 4.185 4.470 0.003 0.000 0.232 353 S C 1.723 176.408 174.600 0.141 0.000 1.025 353 S CA 1.608 59.972 58.200 0.273 0.000 0.993 353 S CB -0.513 62.791 63.200 0.174 0.000 0.808 353 S HN 0.553 nan 8.310 nan 0.000 0.478 354 Q N 0.478 120.336 119.800 0.096 0.000 2.062 354 Q HA 0.042 4.384 4.340 0.003 0.000 0.196 354 Q C 2.466 178.484 176.000 0.029 0.000 0.967 354 Q CA 1.381 57.210 55.803 0.043 0.000 0.832 354 Q CB -0.413 28.336 28.738 0.018 0.000 0.899 354 Q HN 0.485 nan 8.270 nan 0.000 0.442 355 V N 1.285 121.214 119.914 0.025 0.000 2.287 355 V HA -0.280 3.842 4.120 0.003 0.000 0.248 355 V C 2.228 178.339 176.094 0.028 0.000 1.053 355 V CA 1.656 63.960 62.300 0.005 0.000 1.027 355 V CB -0.566 31.237 31.823 -0.032 0.000 0.646 355 V HN 0.314 nan 8.190 nan 0.000 0.447 356 L N 0.787 122.050 121.223 0.067 0.000 2.012 356 L HA -0.123 4.219 4.340 0.003 0.000 0.210 356 L C 2.452 179.309 176.870 -0.022 0.000 1.073 356 L CA 2.421 57.262 54.840 0.001 0.000 0.748 356 L CB -0.912 41.097 42.059 -0.083 0.000 0.891 356 L HN 0.240 nan 8.230 nan 0.000 0.431 357 A N -1.265 121.554 122.820 -0.002 0.000 2.019 357 A HA -0.154 4.168 4.320 0.003 0.000 0.219 357 A C 2.122 179.702 177.584 -0.007 0.000 1.164 357 A CA 1.654 53.687 52.037 -0.006 0.000 0.644 357 A CB -0.354 18.650 19.000 0.006 0.000 0.805 357 A HN 0.398 nan 8.150 nan 0.000 0.449 358 K N -0.547 119.850 120.400 -0.004 0.000 2.335 358 K HA 0.131 4.452 4.320 0.003 0.000 0.195 358 K C 1.581 178.176 176.600 -0.008 0.000 1.058 358 K CA 0.654 56.938 56.287 -0.006 0.000 0.988 358 K CB -0.152 32.344 32.500 -0.006 0.000 0.880 358 K HN 0.619 nan 8.250 nan 0.000 0.513 359 E N 0.101 120.297 120.200 -0.008 0.000 2.152 359 E HA -0.099 4.253 4.350 0.003 0.000 0.192 359 E C 0.779 177.373 176.600 -0.011 0.000 0.983 359 E CA 1.324 57.720 56.400 -0.007 0.000 0.818 359 E CB 0.147 29.846 29.700 -0.003 0.000 0.758 359 E HN 0.337 nan 8.360 nan 0.000 0.467 360 C N -1.329 117.961 119.300 -0.017 0.000 3.304 360 C HA 0.566 5.028 4.460 0.003 0.000 0.264 360 C C 1.009 175.986 174.990 -0.023 0.000 2.233 360 C CA -0.553 58.452 59.018 -0.021 0.000 1.661 360 C CB -0.650 27.073 27.740 -0.029 0.000 3.383 360 C HN 0.275 nan 8.230 nan 0.000 0.427 361 G N 1.736 110.525 108.800 -0.017 0.000 2.121 361 G HA2 -0.034 3.928 3.960 0.003 0.000 0.237 361 G HA3 -0.034 3.928 3.960 0.003 0.000 0.237 361 G C -0.118 174.773 174.900 -0.016 0.000 0.628 361 G CA 0.897 45.989 45.100 -0.014 0.000 1.062 361 G HN 1.505 nan 8.290 nan 0.000 0.350 362 V N 1.813 121.713 119.914 -0.022 0.000 2.546 362 V HA 0.384 4.505 4.120 0.003 0.000 0.284 362 V C 1.163 177.255 176.094 -0.002 0.000 1.050 362 V CA 0.227 62.514 62.300 -0.021 0.000 0.981 362 V CB 1.327 33.122 31.823 -0.047 0.000 0.990 362 V HN 0.808 nan 8.190 nan 0.000 0.474 363 E N 3.927 124.136 120.200 0.015 0.000 2.034 363 E HA 0.157 4.508 4.350 0.003 0.000 0.192 363 E C -0.013 176.608 176.600 0.035 0.000 0.963 363 E CA 0.639 57.057 56.400 0.029 0.000 0.831 363 E CB 0.219 29.949 29.700 0.049 0.000 0.801 363 E HN 0.820 nan 8.360 nan 0.000 0.463 364 N N 0.328 119.076 118.700 0.081 0.000 2.352 364 N HA 0.420 5.161 4.740 0.003 0.000 0.291 364 N C -1.318 174.270 175.510 0.130 0.000 1.040 364 N CA -0.287 52.807 53.050 0.073 0.000 0.864 364 N CB 2.357 40.886 38.487 0.070 0.000 1.440 364 N HN -0.029 nan 8.380 nan 0.000 0.483 365 I N 2.350 122.945 120.570 0.043 0.000 2.439 365 I HA 0.400 4.572 4.170 0.003 0.000 0.283 365 I C -0.390 175.732 176.117 0.007 0.000 1.023 365 I CA -0.464 60.872 61.300 0.061 0.000 1.100 365 I CB 1.152 39.172 38.000 0.032 0.000 1.238 365 I HN 0.351 nan 8.210 nan 0.000 0.445 366 R N 4.709 125.239 120.500 0.049 0.000 2.854 366 R HA 0.651 4.993 4.340 0.003 0.000 0.271 366 R C -0.688 175.629 176.300 0.030 0.000 0.994 366 R CA -1.052 55.033 56.100 -0.025 0.000 0.945 366 R CB 3.034 33.238 30.300 -0.160 0.000 1.194 366 R HN 0.481 nan 8.270 nan 0.000 0.476 367 R N 1.115 121.610 120.500 -0.008 0.000 2.437 367 R HA 0.479 4.821 4.340 0.003 0.000 0.310 367 R C -0.763 175.543 176.300 0.009 0.000 0.955 367 R CA -0.343 55.756 56.100 -0.002 0.000 0.851 367 R CB 1.667 31.951 30.300 -0.027 0.000 1.161 367 R HN 0.796 nan 8.270 nan 0.000 0.446 368 A N 3.503 126.343 122.820 0.035 0.000 2.448 368 A HA 0.094 4.415 4.320 0.003 0.000 0.239 368 A C -0.154 177.463 177.584 0.054 0.000 1.080 368 A CA -0.065 52.009 52.037 0.061 0.000 0.779 368 A CB 0.245 19.303 19.000 0.097 0.000 1.026 368 A HN 0.857 nan 8.150 nan 0.000 0.499 369 E N 0.406 120.619 120.200 0.021 0.000 2.390 369 E HA 0.270 4.622 4.350 0.003 0.000 0.261 369 E C -0.104 176.581 176.600 0.142 0.000 1.076 369 E CA -0.036 56.355 56.400 -0.015 0.000 0.905 369 E CB 0.561 30.112 29.700 -0.248 0.000 0.984 369 E HN 0.621 nan 8.360 nan 0.000 0.427 370 S N 1.695 117.417 115.700 0.036 0.000 2.584 370 S HA 0.149 4.621 4.470 0.003 0.000 0.273 370 S C 0.440 174.965 174.600 -0.125 0.000 1.311 370 S CA -0.609 57.589 58.200 -0.004 0.000 1.034 370 S CB 0.417 63.593 63.200 -0.040 0.000 0.939 370 S HN 0.355 nan 8.310 nan 0.000 0.513 371 L N 3.558 124.571 121.223 -0.350 0.000 2.436 371 L HA 0.080 4.422 4.340 0.003 0.000 0.244 371 L C 1.039 177.468 176.870 -0.734 0.000 1.396 371 L CA -0.334 54.084 54.840 -0.702 0.000 1.217 371 L CB -1.141 40.155 42.059 -1.272 0.000 1.420 371 L HN 0.556 nan 8.230 nan 0.000 0.434 372 N N 2.062 120.378 118.700 -0.640 0.000 2.143 372 N HA -0.026 4.716 4.740 0.003 0.000 0.190 372 N C 1.731 176.692 175.510 -0.915 0.000 1.058 372 N CA 1.519 53.919 53.050 -1.084 0.000 0.860 372 N CB 0.001 37.367 38.487 -1.868 0.000 1.044 372 N HN 0.464 nan 8.380 nan 0.000 0.445 373 G N -0.061 108.174 108.800 -0.941 0.000 3.126 373 G HA2 -0.012 3.950 3.960 0.003 0.000 0.224 373 G HA3 -0.012 3.950 3.960 0.003 0.000 0.224 373 G C 0.309 175.188 174.900 -0.035 0.000 1.142 373 G CA -0.418 44.518 45.100 -0.274 0.000 0.759 373 G HN 0.343 nan 8.290 nan 0.000 0.550 374 N N 1.701 120.362 118.700 -0.064 0.000 2.301 374 N HA -0.007 4.735 4.740 0.003 0.000 0.267 374 N C -0.638 174.923 175.510 0.085 0.000 1.304 374 N CA -0.758 52.315 53.050 0.038 0.000 0.851 374 N CB 1.544 40.055 38.487 0.041 0.000 1.070 374 N HN -0.008 nan 8.380 nan 0.000 0.483 375 P HA -0.188 nan 4.420 nan 0.000 0.218 375 P C 1.368 178.703 177.300 0.059 0.000 1.149 375 P CA 0.708 63.846 63.100 0.064 0.000 0.817 375 P CB 0.122 31.852 31.700 0.049 0.000 0.785 376 L N -1.402 119.859 121.223 0.064 0.000 2.450 376 L HA -0.022 4.320 4.340 0.003 0.000 0.224 376 L C 2.280 179.205 176.870 0.091 0.000 1.149 376 L CA 1.224 56.098 54.840 0.056 0.000 0.816 376 L CB -1.379 40.708 42.059 0.047 0.000 0.932 376 L HN -0.169 nan 8.230 nan 0.000 0.449 377 F N -1.395 118.503 119.950 -0.086 0.000 2.149 377 F HA -0.155 4.374 4.527 0.003 0.000 0.294 377 F C 2.427 178.171 175.800 -0.093 0.000 1.095 377 F CA 1.072 59.007 58.000 -0.108 0.000 1.276 377 F CB 0.050 38.966 39.000 -0.139 0.000 1.023 377 F HN 0.000 nan 8.300 nan 0.000 0.480 378 S N 0.490 116.140 115.700 -0.083 0.000 2.374 378 S HA -0.273 4.199 4.470 0.003 0.000 0.227 378 S C 1.944 176.434 174.600 -0.183 0.000 1.037 378 S CA 1.596 59.688 58.200 -0.179 0.000 1.024 378 S CB -0.416 62.741 63.200 -0.072 0.000 0.861 378 S HN 0.329 nan 8.310 nan 0.000 0.456 379 K N 0.949 121.287 120.400 -0.104 0.000 2.211 379 K HA -0.009 4.312 4.320 0.003 0.000 0.203 379 K C 2.077 178.601 176.600 -0.127 0.000 1.050 379 K CA 0.991 57.226 56.287 -0.087 0.000 0.945 379 K CB -0.222 32.262 32.500 -0.026 0.000 0.732 379 K HN 0.323 nan 8.250 nan 0.000 0.451 380 A N 1.243 123.957 122.820 -0.176 0.000 1.872 380 A HA -0.052 4.270 4.320 0.003 0.000 0.214 380 A C 2.047 179.332 177.584 -0.498 0.000 1.187 380 A CA 0.842 52.728 52.037 -0.252 0.000 0.614 380 A CB -0.479 18.438 19.000 -0.137 0.000 0.826 380 A HN 0.264 nan 8.150 nan 0.000 0.442 381 L N -0.640 120.258 121.223 -0.543 0.000 2.042 381 L HA -0.223 4.119 4.340 0.003 0.000 0.210 381 L C 3.062 179.740 176.870 -0.319 0.000 1.076 381 L CA 1.255 55.820 54.840 -0.458 0.000 0.749 381 L CB -0.586 41.211 42.059 -0.436 0.000 0.893 381 L HN 0.450 nan 8.230 nan 0.000 0.432 382 A N -0.255 122.408 122.820 -0.261 0.000 1.929 382 A HA -0.247 4.075 4.320 0.003 0.000 0.216 382 A C 1.955 179.433 177.584 -0.176 0.000 1.176 382 A CA 1.802 53.714 52.037 -0.208 0.000 0.628 382 A CB -0.559 18.337 19.000 -0.173 0.000 0.816 382 A HN 0.422 nan 8.150 nan 0.000 0.444 383 D N -0.416 119.891 120.400 -0.155 0.000 2.178 383 D HA -0.098 4.544 4.640 0.003 0.000 0.201 383 D C 1.766 178.011 176.300 -0.091 0.000 0.980 383 D CA 0.920 54.899 54.000 -0.034 0.000 0.842 383 D CB -0.125 40.713 40.800 0.064 0.000 0.948 383 D HN 0.424 nan 8.370 nan 0.000 0.472 384 L N -0.614 120.397 121.223 -0.354 0.000 2.044 384 L HA -0.110 4.232 4.340 0.003 0.000 0.205 384 L C 2.471 179.103 176.870 -0.396 0.000 1.075 384 L CA 0.542 55.101 54.840 -0.468 0.000 0.747 384 L CB -0.220 41.325 42.059 -0.856 0.000 0.903 384 L HN 0.023 nan 8.230 nan 0.000 0.435 385 V N -0.791 118.845 119.914 -0.463 0.000 2.343 385 V HA -0.374 3.747 4.120 0.003 0.000 0.247 385 V C 2.397 178.457 176.094 -0.056 0.000 1.051 385 V CA 2.062 64.168 62.300 -0.324 0.000 1.036 385 V CB -0.874 30.772 31.823 -0.295 0.000 0.654 385 V HN 0.551 nan 8.190 nan 0.000 0.451 386 H N -0.031 118.948 119.070 -0.150 0.000 2.290 386 H HA -0.173 4.385 4.556 0.003 0.000 0.298 386 H C 2.549 177.850 175.328 -0.045 0.000 1.087 386 H CA 1.775 57.773 56.048 -0.082 0.000 1.291 386 H CB 0.185 29.901 29.762 -0.077 0.000 1.369 386 H HN 0.414 nan 8.280 nan 0.000 0.492 387 S N -0.696 114.949 115.700 -0.092 0.000 2.383 387 S HA -0.207 4.265 4.470 0.003 0.000 0.229 387 S C 1.893 176.448 174.600 -0.075 0.000 1.030 387 S CA 1.470 59.597 58.200 -0.121 0.000 1.002 387 S CB -0.434 62.757 63.200 -0.015 0.000 0.829 387 S HN 0.603 nan 8.310 nan 0.000 0.467 388 H N 1.438 120.423 119.070 -0.140 0.000 2.321 388 H HA 0.059 4.616 4.556 0.003 0.000 0.300 388 H C 1.825 177.102 175.328 -0.085 0.000 1.087 388 H CA 1.766 57.743 56.048 -0.118 0.000 1.319 388 H CB -0.413 29.245 29.762 -0.175 0.000 1.379 388 H HN 0.354 nan 8.280 nan 0.000 0.501 389 I N 0.209 120.684 120.570 -0.158 0.000 2.286 389 I HA -0.249 3.922 4.170 0.003 0.000 0.248 389 I C 2.071 178.087 176.117 -0.169 0.000 1.115 389 I CA 1.435 62.632 61.300 -0.172 0.000 1.392 389 I CB -0.290 37.708 38.000 -0.003 0.000 1.065 389 I HN 0.453 nan 8.210 nan 0.000 0.418 390 Q N -0.077 119.616 119.800 -0.178 0.000 2.432 390 Q HA -0.065 4.276 4.340 0.003 0.000 0.205 390 Q C 2.222 178.141 176.000 -0.134 0.000 0.945 390 Q CA 1.293 56.999 55.803 -0.162 0.000 0.924 390 Q CB 0.153 28.754 28.738 -0.228 0.000 1.016 390 Q HN 0.565 nan 8.270 nan 0.000 0.503 391 S N -0.365 115.248 115.700 -0.144 0.000 2.478 391 S HA -0.016 4.456 4.470 0.003 0.000 0.222 391 S C 0.664 175.197 174.600 -0.112 0.000 1.008 391 S CA 0.558 58.695 58.200 -0.105 0.000 0.928 391 S CB 0.075 63.229 63.200 -0.076 0.000 0.781 391 S HN 0.430 nan 8.310 nan 0.000 0.518 392 N N 1.352 119.950 118.700 -0.170 0.000 2.828 392 N HA -0.183 4.559 4.740 0.003 0.000 0.248 392 N C -0.296 175.138 175.510 -0.126 0.000 1.044 392 N CA 1.160 54.119 53.050 -0.151 0.000 0.851 392 N CB -1.449 36.986 38.487 -0.088 0.000 1.136 392 N HN 0.960 nan 8.380 nan 0.000 0.572 393 E N 0.465 120.587 120.200 -0.129 0.000 2.390 393 E HA 0.145 4.496 4.350 0.003 0.000 0.261 393 E C 0.669 177.282 176.600 0.021 0.000 1.076 393 E CA -0.259 56.124 56.400 -0.028 0.000 0.905 393 E CB 0.635 30.353 29.700 0.030 0.000 0.984 393 E HN 0.329 nan 8.360 nan 0.000 0.427 394 L N 0.905 122.186 121.223 0.097 0.000 2.463 394 L HA 0.211 4.553 4.340 0.003 0.000 0.219 394 L C 0.437 177.446 176.870 0.233 0.000 1.088 394 L CA 0.088 55.037 54.840 0.182 0.000 0.849 394 L CB 0.208 42.357 42.059 0.149 0.000 1.012 394 L HN 0.847 nan 8.230 nan 0.000 0.468 395 C N -3.995 115.402 119.300 0.161 0.000 3.231 395 C HA 0.488 4.950 4.460 0.003 0.000 0.343 395 C C 0.185 175.219 174.990 0.074 0.000 1.349 395 C CA -1.180 57.895 59.018 0.095 0.000 1.209 395 C CB 0.847 28.618 27.740 0.051 0.000 1.475 395 C HN 0.210 nan 8.230 nan 0.000 0.460 396 S N 0.521 116.246 115.700 0.042 0.000 2.603 396 S HA 0.329 4.801 4.470 0.003 0.000 0.268 396 S C 0.818 175.425 174.600 0.011 0.000 1.317 396 S CA 0.411 58.632 58.200 0.036 0.000 1.012 396 S CB 1.144 64.362 63.200 0.030 0.000 0.926 396 S HN 1.119 nan 8.310 nan 0.000 0.539 397 K N 0.579 120.987 120.400 0.013 0.000 2.103 397 K HA -0.110 4.211 4.320 0.003 0.000 0.207 397 K C 2.181 178.767 176.600 -0.022 0.000 1.048 397 K CA 1.495 57.783 56.287 0.002 0.000 0.930 397 K CB -0.259 32.246 32.500 0.007 0.000 0.716 397 K HN 0.597 nan 8.250 nan 0.000 0.444 398 Q N 0.050 119.825 119.800 -0.041 0.000 2.234 398 Q HA -0.157 4.185 4.340 0.003 0.000 0.206 398 Q C 1.934 177.847 176.000 -0.146 0.000 0.980 398 Q CA 0.972 56.723 55.803 -0.087 0.000 0.869 398 Q CB -0.206 28.470 28.738 -0.103 0.000 0.912 398 Q HN 0.298 nan 8.270 nan 0.000 0.436 399 L N 0.960 122.098 121.223 -0.142 0.000 2.291 399 L HA -0.082 4.260 4.340 0.003 0.000 0.214 399 L C 2.113 178.946 176.870 -0.062 0.000 1.120 399 L CA 1.717 56.465 54.840 -0.155 0.000 0.799 399 L CB -0.485 41.510 42.059 -0.108 0.000 0.925 399 L HN 0.254 nan 8.230 nan 0.000 0.446 400 T N -3.010 111.524 114.554 -0.033 0.000 3.113 400 T HA 0.004 4.356 4.350 0.003 0.000 0.263 400 T C 0.519 175.211 174.700 -0.014 0.000 1.143 400 T CA 0.094 62.190 62.100 -0.006 0.000 1.090 400 T CB -0.310 68.561 68.868 0.004 0.000 0.922 400 T HN 0.084 nan 8.240 nan 0.000 0.521 401 L N 1.788 122.992 121.223 -0.033 0.000 2.319 401 L HA 0.624 4.966 4.340 0.003 0.000 0.281 401 L C -0.527 176.325 176.870 -0.030 0.000 1.005 401 L CA -0.516 54.308 54.840 -0.026 0.000 0.828 401 L CB 1.909 43.952 42.059 -0.027 0.000 1.227 401 L HN 0.007 nan 8.230 nan 0.000 0.415 402 S N 2.650 118.344 115.700 -0.011 0.000 2.632 402 S HA 0.363 4.835 4.470 0.003 0.000 0.271 402 S C -0.114 174.489 174.600 0.005 0.000 1.260 402 S CA -0.636 57.565 58.200 0.002 0.000 1.010 402 S CB 0.688 63.894 63.200 0.009 0.000 0.965 402 S HN 0.807 nan 8.310 nan 0.000 0.534 403 C N 3.280 122.591 119.300 0.018 0.000 2.641 403 C HA 0.059 4.521 4.460 0.003 0.000 0.412 403 C C -0.619 174.374 174.990 0.005 0.000 1.312 403 C CA -0.753 58.274 59.018 0.015 0.000 1.838 403 C CB -0.789 26.964 27.740 0.021 0.000 2.682 403 C HN 0.730 nan 8.230 nan 0.000 0.627 404 P HA -0.087 nan 4.420 nan 0.000 0.216 404 P C 0.524 177.821 177.300 -0.005 0.000 1.150 404 P CA 1.447 64.546 63.100 -0.002 0.000 0.843 404 P CB 0.062 31.760 31.700 -0.004 0.000 0.787 405 L N -1.857 119.362 121.223 -0.007 0.000 3.094 405 L HA 0.229 4.571 4.340 0.003 0.000 0.254 405 L C 0.363 177.226 176.870 -0.011 0.000 1.298 405 L CA -0.787 54.047 54.840 -0.011 0.000 1.050 405 L CB -0.110 41.939 42.059 -0.017 0.000 1.420 405 L HN -0.027 nan 8.230 nan 0.000 0.548 406 C N 1.295 120.592 119.300 -0.005 0.000 2.642 406 C HA 0.231 4.692 4.460 0.003 0.000 0.420 406 C C 1.636 176.624 174.990 -0.004 0.000 1.349 406 C CA -0.025 58.992 59.018 -0.002 0.000 1.821 406 C CB 0.268 28.012 27.740 0.006 0.000 2.637 406 C HN 0.484 nan 8.230 nan 0.000 0.605 407 V N 3.468 123.379 119.914 -0.006 0.000 3.111 407 V HA 0.373 4.494 4.120 0.003 0.000 0.343 407 V C 0.148 176.242 176.094 -0.001 0.000 1.417 407 V CA -0.048 62.249 62.300 -0.005 0.000 1.142 407 V CB -0.766 31.052 31.823 -0.009 0.000 1.114 407 V HN 0.855 nan 8.190 nan 0.000 0.520 408 N N 3.148 121.850 118.700 0.003 0.000 2.621 408 N HA 0.421 5.163 4.740 0.003 0.000 0.237 408 N C -1.325 174.192 175.510 0.011 0.000 0.997 408 N CA -1.791 51.264 53.050 0.009 0.000 0.918 408 N CB 2.311 40.804 38.487 0.011 0.000 1.122 408 N HN 0.191 nan 8.380 nan 0.000 0.510 409 P HA -0.112 nan 4.420 nan 0.000 0.223 409 P C 1.121 178.422 177.300 0.002 0.000 1.144 409 P CA 0.644 63.749 63.100 0.009 0.000 0.783 409 P CB 0.643 32.353 31.700 0.016 0.000 0.771 410 V N -0.340 119.585 119.914 0.018 0.000 2.591 410 V HA -0.170 3.951 4.120 0.003 0.000 0.249 410 V C 2.880 178.942 176.094 -0.054 0.000 1.053 410 V CA 1.363 63.671 62.300 0.012 0.000 1.068 410 V CB -1.375 30.509 31.823 0.101 0.000 0.689 410 V HN 0.185 nan 8.190 nan 0.000 0.462 411 C N 1.338 120.634 119.300 -0.008 0.000 2.376 411 C HA -0.228 4.234 4.460 0.003 0.000 0.275 411 C C 2.945 177.923 174.990 -0.020 0.000 1.200 411 C CA 1.907 60.930 59.018 0.008 0.000 1.756 411 C CB -1.089 26.669 27.740 0.030 0.000 2.050 411 C HN 0.769 nan 8.230 nan 0.000 0.460 412 R N 1.272 121.750 120.500 -0.037 0.000 2.189 412 R HA -0.020 4.322 4.340 0.003 0.000 0.223 412 R C 1.581 177.822 176.300 -0.099 0.000 1.092 412 R CA 1.455 57.530 56.100 -0.041 0.000 0.989 412 R CB -0.602 29.682 30.300 -0.027 0.000 0.876 412 R HN 0.430 nan 8.270 nan 0.000 0.457 413 E N 0.630 120.699 120.200 -0.220 0.000 2.112 413 E HA -0.052 4.300 4.350 0.003 0.000 0.190 413 E C 1.755 178.031 176.600 -0.540 0.000 0.979 413 E CA 1.634 57.760 56.400 -0.457 0.000 0.814 413 E CB -0.255 28.968 29.700 -0.796 0.000 0.762 413 E HN 0.413 nan 8.360 nan 0.000 0.460 414 T N 1.590 115.912 114.554 -0.387 0.000 2.821 414 T HA -0.117 4.235 4.350 0.003 0.000 0.267 414 T C 1.839 176.673 174.700 0.224 0.000 1.046 414 T CA 1.234 63.299 62.100 -0.059 0.000 1.139 414 T CB 0.064 68.994 68.868 0.103 0.000 0.871 414 T HN 0.121 nan 8.240 nan 0.000 0.454 415 K N 1.142 121.616 120.400 0.123 0.000 1.991 415 K HA -0.111 4.211 4.320 0.003 0.000 0.212 415 K C 2.536 179.231 176.600 0.158 0.000 1.049 415 K CA 1.648 58.030 56.287 0.159 0.000 0.932 415 K CB -0.353 32.187 32.500 0.067 0.000 0.717 415 K HN 0.164 nan 8.250 nan 0.000 0.441 416 S N 0.669 116.409 115.700 0.067 0.000 2.400 416 S HA -0.161 4.310 4.470 0.003 0.000 0.232 416 S C 1.516 176.156 174.600 0.067 0.000 1.025 416 S CA 1.342 59.572 58.200 0.050 0.000 0.993 416 S CB -0.469 62.737 63.200 0.011 0.000 0.808 416 S HN 0.400 nan 8.310 nan 0.000 0.478 417 F N 1.420 121.312 119.950 -0.098 0.000 2.095 417 F HA -0.132 4.397 4.527 0.003 0.000 0.298 417 F C 1.610 177.251 175.800 -0.266 0.000 1.104 417 F CA 1.371 59.249 58.000 -0.202 0.000 1.232 417 F CB -0.469 38.355 39.000 -0.293 0.000 0.987 417 F HN 0.183 nan 8.300 nan 0.000 0.475 418 F N -0.029 119.928 119.950 0.012 0.000 2.270 418 F HA -0.070 4.459 4.527 0.003 0.000 0.295 418 F C 2.719 178.494 175.800 -0.041 0.000 1.087 418 F CA 1.463 59.433 58.000 -0.051 0.000 1.365 418 F CB -1.145 37.909 39.000 0.090 0.000 1.056 418 F HN 0.016 nan 8.300 nan 0.000 0.506 419 T N -3.848 110.793 114.554 0.144 0.000 3.035 419 T HA -0.056 4.296 4.350 0.003 0.000 0.268 419 T C 1.650 176.359 174.700 0.015 0.000 1.109 419 T CA 1.220 63.367 62.100 0.079 0.000 1.119 419 T CB -0.417 68.492 68.868 0.068 0.000 0.900 419 T HN 0.070 nan 8.240 nan 0.000 0.503 420 S N 0.968 116.647 115.700 -0.034 0.000 2.575 420 S HA 0.181 4.653 4.470 0.003 0.000 0.215 420 S C 0.704 175.243 174.600 -0.103 0.000 0.966 420 S CA -0.361 57.803 58.200 -0.059 0.000 0.911 420 S CB -0.074 63.093 63.200 -0.055 0.000 0.780 420 S HN 0.501 nan 8.310 nan 0.000 0.514 421 Q N 1.887 121.605 119.800 -0.137 0.000 2.395 421 Q HA 0.094 4.436 4.340 0.003 0.000 0.271 421 Q C 0.256 176.215 176.000 -0.067 0.000 1.026 421 Q CA 0.230 55.948 55.803 -0.142 0.000 0.900 421 Q CB 0.313 28.976 28.738 -0.125 0.000 1.266 421 Q HN 0.447 nan 8.270 nan 0.000 0.430 422 Q N 1.387 121.150 119.800 -0.063 0.000 2.330 422 Q HA 0.151 4.493 4.340 0.003 0.000 0.279 422 Q C -0.569 175.413 176.000 -0.029 0.000 1.024 422 Q CA -0.191 55.588 55.803 -0.041 0.000 0.900 422 Q CB 0.328 29.043 28.738 -0.039 0.000 1.221 422 Q HN 0.477 nan 8.270 nan 0.000 0.396 423 L N 0.000 121.208 121.223 -0.024 0.000 2.949 423 L HA 0.000 4.342 4.340 0.003 0.000 0.249 423 L CA 0.000 54.827 54.840 -0.023 0.000 0.813 423 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502