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 1hrk_1_B DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE LTPKIQEQYR 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 0.000 176.286 176.300 -0.023 0.000 0.893 65 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 65 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 66 K N 3.530 123.916 120.400 -0.022 0.000 2.382 66 K HA 0.528 4.915 4.320 0.111 0.000 0.275 66 K C -2.104 174.480 176.600 -0.028 0.000 1.009 66 K CA -0.841 55.434 56.287 -0.021 0.000 0.970 66 K CB -0.369 32.122 32.500 -0.016 0.000 0.934 66 K HN 0.578 nan 8.250 nan 0.000 0.479 67 P HA 0.088 nan 4.420 nan 0.000 0.268 67 P C -0.410 176.867 177.300 -0.038 0.000 1.204 67 P CA 0.121 63.208 63.100 -0.023 0.000 0.768 67 P CB 1.275 32.985 31.700 0.017 0.000 0.842 68 K N 1.653 122.003 120.400 -0.084 0.000 2.306 68 K HA 0.107 4.494 4.320 0.111 0.000 0.200 68 K C 0.005 176.534 176.600 -0.118 0.000 1.083 68 K CA 0.599 56.823 56.287 -0.105 0.000 0.959 68 K CB 0.516 32.933 32.500 -0.137 0.000 0.994 68 K HN 0.376 nan 8.250 nan 0.000 0.492 69 T N 0.600 115.061 114.554 -0.155 0.000 2.809 69 T HA 0.468 4.884 4.350 0.111 0.000 0.284 69 T C -0.552 174.165 174.700 0.028 0.000 0.992 69 T CA -0.795 61.244 62.100 -0.102 0.000 0.957 69 T CB 1.637 70.410 68.868 -0.158 0.000 0.942 69 T HN 0.274 nan 8.240 nan 0.000 0.439 70 G N 2.140 110.960 108.800 0.034 0.000 2.372 70 G HA2 0.626 4.653 3.960 0.111 0.000 0.323 70 G HA3 0.626 4.653 3.960 0.111 0.000 0.323 70 G C -0.771 174.217 174.900 0.146 0.000 1.152 70 G CA -0.575 44.631 45.100 0.177 0.000 0.906 70 G HN 0.628 nan 8.290 nan 0.000 0.460 71 I N 2.412 123.153 120.570 0.285 0.000 2.359 71 I HA 0.188 4.425 4.170 0.111 0.000 0.284 71 I C -0.288 176.023 176.117 0.324 0.000 1.018 71 I CA -0.636 60.818 61.300 0.257 0.000 1.173 71 I CB 1.737 39.889 38.000 0.252 0.000 1.326 71 I HN 0.269 nan 8.210 nan 0.000 0.462 72 L N 7.769 129.158 121.223 0.276 0.000 2.295 72 L HA 0.425 4.831 4.340 0.111 0.000 0.288 72 L C -0.184 176.832 176.870 0.245 0.000 1.079 72 L CA 0.169 55.173 54.840 0.275 0.000 0.830 72 L CB 0.101 42.339 42.059 0.298 0.000 1.200 72 L HN 0.497 nan 8.230 nan 0.000 0.438 73 M N 6.738 126.436 119.600 0.164 0.000 2.156 73 M HA 0.284 4.831 4.480 0.111 0.000 0.345 73 M C -0.746 175.565 176.300 0.019 0.000 1.398 73 M CA 0.097 55.415 55.300 0.031 0.000 1.148 73 M CB 0.324 32.889 32.600 -0.058 0.000 1.663 73 M HN 0.437 nan 8.290 nan 0.000 0.464 74 L N 4.025 125.291 121.223 0.072 0.000 2.289 74 L HA 0.552 4.959 4.340 0.111 0.000 0.285 74 L C 0.121 177.076 176.870 0.142 0.000 1.049 74 L CA -0.425 54.489 54.840 0.123 0.000 0.804 74 L CB 0.817 42.986 42.059 0.185 0.000 1.195 74 L HN 0.680 nan 8.230 nan 0.000 0.428 75 N N 1.646 120.490 118.700 0.241 0.000 2.961 75 N HA 0.229 5.036 4.740 0.111 0.000 0.245 75 N C 0.057 175.810 175.510 0.406 0.000 1.404 75 N CA -0.631 52.595 53.050 0.293 0.000 0.880 75 N CB 1.806 40.443 38.487 0.250 0.000 1.461 75 N HN 0.640 nan 8.380 nan 0.000 0.510 76 M N 1.144 120.987 119.600 0.404 0.000 2.132 76 M HA 0.120 4.667 4.480 0.111 0.000 0.263 76 M C 0.759 177.135 176.300 0.126 0.000 1.065 76 M CA 2.211 57.642 55.300 0.219 0.000 1.122 76 M CB -0.444 32.353 32.600 0.328 0.000 1.365 76 M HN 0.802 nan 8.290 nan 0.000 0.411 77 G N -0.932 107.851 108.800 -0.028 0.000 2.756 77 G HA2 0.115 4.142 3.960 0.111 0.000 0.678 77 G HA3 0.115 4.142 3.960 0.111 0.000 0.678 77 G C -0.422 174.234 174.900 -0.405 0.000 1.349 77 G CA -0.609 44.086 45.100 -0.676 0.000 0.847 77 G HN 0.887 nan 8.290 nan 0.000 0.548 78 G N -0.429 108.001 108.800 -0.617 0.000 2.690 78 G HA2 0.887 4.914 3.960 0.111 0.000 0.293 78 G HA3 0.887 4.914 3.960 0.111 0.000 0.293 78 G C -2.937 171.515 174.900 -0.745 0.000 1.399 78 G CA -0.377 44.281 45.100 -0.736 0.000 0.890 78 G HN 0.777 nan 8.290 nan 0.000 0.485 79 P HA 0.118 nan 4.420 nan 0.000 0.267 79 P C 0.270 177.282 177.300 -0.480 0.000 1.209 79 P CA 0.271 62.992 63.100 -0.633 0.000 0.763 79 P CB 1.820 33.108 31.700 -0.685 0.000 0.816 80 E N 1.103 121.149 120.200 -0.257 0.000 2.152 80 E HA -0.044 4.373 4.350 0.111 0.000 0.192 80 E C 0.890 177.406 176.600 -0.139 0.000 0.983 80 E CA 1.063 57.370 56.400 -0.156 0.000 0.818 80 E CB 0.148 29.809 29.700 -0.064 0.000 0.758 80 E HN 0.638 nan 8.360 nan 0.000 0.467 81 T N -3.589 110.877 114.554 -0.146 0.000 2.865 81 T HA 0.326 4.742 4.350 0.111 0.000 0.294 81 T C 0.916 175.538 174.700 -0.130 0.000 1.119 81 T CA -0.816 61.223 62.100 -0.102 0.000 1.007 81 T CB 1.076 69.915 68.868 -0.048 0.000 1.225 81 T HN -0.103 nan 8.240 nan 0.000 0.515 82 L N 0.646 121.825 121.223 -0.074 0.000 2.191 82 L HA 0.085 4.492 4.340 0.111 0.000 0.212 82 L C 2.808 179.661 176.870 -0.028 0.000 1.103 82 L CA 1.691 56.500 54.840 -0.051 0.000 0.769 82 L CB -0.958 41.100 42.059 -0.001 0.000 0.908 82 L HN 1.009 nan 8.230 nan 0.000 0.438 83 G N -0.739 108.050 108.800 -0.017 0.000 2.509 83 G HA2 -0.180 3.847 3.960 0.111 0.000 0.218 83 G HA3 -0.180 3.847 3.960 0.111 0.000 0.218 83 G C 1.072 175.989 174.900 0.028 0.000 1.124 83 G CA 0.363 45.468 45.100 0.009 0.000 0.776 83 G HN 0.342 nan 8.290 nan 0.000 0.547 84 D N 0.148 120.545 120.400 -0.006 0.000 2.349 84 D HA 0.031 4.738 4.640 0.111 0.000 0.215 84 D C 2.521 178.848 176.300 0.044 0.000 1.016 84 D CA 0.002 54.014 54.000 0.019 0.000 0.870 84 D CB 0.557 41.336 40.800 -0.034 0.000 0.917 84 D HN 0.178 nan 8.370 nan 0.000 0.524 85 V N 1.439 121.362 119.914 0.015 0.000 2.255 85 V HA -0.284 3.903 4.120 0.111 0.000 0.247 85 V C 2.494 178.704 176.094 0.193 0.000 1.051 85 V CA 1.688 64.043 62.300 0.092 0.000 1.018 85 V CB -0.674 31.190 31.823 0.068 0.000 0.641 85 V HN 0.394 nan 8.190 nan 0.000 0.445 86 H N 0.550 119.671 119.070 0.085 0.000 2.289 86 H HA -0.210 4.413 4.556 0.112 0.000 0.296 86 H C 2.101 177.475 175.328 0.076 0.000 1.091 86 H CA 2.398 58.490 56.048 0.074 0.000 1.274 86 H CB -0.234 29.558 29.762 0.051 0.000 1.364 86 H HN 0.422 nan 8.280 nan 0.000 0.490 87 D N -0.004 120.538 120.400 0.236 0.000 2.178 87 D HA -0.122 4.585 4.640 0.111 0.000 0.202 87 D C 2.103 178.448 176.300 0.075 0.000 0.974 87 D CA 0.595 54.691 54.000 0.161 0.000 0.841 87 D CB -0.739 40.182 40.800 0.203 0.000 0.953 87 D HN 0.356 nan 8.370 nan 0.000 0.478 88 F N 1.590 121.515 119.950 -0.041 0.000 2.069 88 F HA -0.146 4.446 4.527 0.109 0.000 0.298 88 F C 1.932 177.641 175.800 -0.151 0.000 1.113 88 F CA 1.295 59.260 58.000 -0.059 0.000 1.214 88 F CB -0.555 38.402 39.000 -0.071 0.000 0.978 88 F HN -0.115 nan 8.300 nan 0.000 0.474 89 L N -0.334 120.619 121.223 -0.450 0.000 2.093 89 L HA -0.165 4.242 4.340 0.111 0.000 0.208 89 L C 2.468 179.080 176.870 -0.431 0.000 1.085 89 L CA 0.913 55.379 54.840 -0.624 0.000 0.755 89 L CB -0.915 41.005 42.059 -0.233 0.000 0.904 89 L HN 0.316 nan 8.230 nan 0.000 0.435 90 L N 0.224 121.278 121.223 -0.280 0.000 1.989 90 L HA -0.206 4.200 4.340 0.111 0.000 0.211 90 L C 2.758 179.532 176.870 -0.160 0.000 1.071 90 L CA 1.774 56.519 54.840 -0.158 0.000 0.749 90 L CB -0.538 41.442 42.059 -0.132 0.000 0.890 90 L HN 0.090 nan 8.230 nan 0.000 0.431 91 R N -0.671 119.718 120.500 -0.185 0.000 2.105 91 R HA -0.174 4.233 4.340 0.111 0.000 0.239 91 R C 2.360 178.399 176.300 -0.436 0.000 1.135 91 R CA 1.789 57.802 56.100 -0.146 0.000 0.967 91 R CB -0.732 29.588 30.300 0.034 0.000 0.861 91 R HN 0.458 nan 8.270 nan 0.000 0.442 92 L N 0.092 120.752 121.223 -0.938 0.000 2.017 92 L HA -0.136 4.270 4.340 0.111 0.000 0.208 92 L C 1.730 178.090 176.870 -0.851 0.000 1.073 92 L CA 1.539 55.467 54.840 -1.519 0.000 0.745 92 L CB -0.165 40.883 42.059 -1.685 0.000 0.894 92 L HN 0.082 nan 8.230 nan 0.000 0.432 93 F N -0.620 119.083 119.950 -0.412 0.000 2.699 93 F HA -0.078 4.516 4.527 0.111 0.000 0.298 93 F C 1.767 177.470 175.800 -0.162 0.000 1.154 93 F CA 0.282 58.136 58.000 -0.243 0.000 1.457 93 F CB 0.046 38.930 39.000 -0.193 0.000 1.106 93 F HN 0.080 nan 8.300 nan 0.000 0.585 94 L N -0.817 120.383 121.223 -0.038 0.000 2.607 94 L HA 0.086 4.493 4.340 0.111 0.000 0.228 94 L C 0.099 176.967 176.870 -0.003 0.000 1.123 94 L CA -0.045 54.794 54.840 -0.002 0.000 0.890 94 L CB -0.078 41.983 42.059 0.002 0.000 1.103 94 L HN -0.134 nan 8.230 nan 0.000 0.468 95 D N 0.461 120.836 120.400 -0.042 0.000 2.380 95 D HA 0.077 4.783 4.640 0.111 0.000 0.230 95 D C 1.155 177.467 176.300 0.021 0.000 1.154 95 D CA -0.179 53.835 54.000 0.022 0.000 0.859 95 D CB 0.908 41.755 40.800 0.079 0.000 1.045 95 D HN -0.123 nan 8.370 nan 0.000 0.495 96 R N 2.736 123.256 120.500 0.033 0.000 2.189 96 R HA -0.047 4.360 4.340 0.111 0.000 0.223 96 R C 0.575 176.890 176.300 0.024 0.000 1.092 96 R CA 0.578 56.694 56.100 0.027 0.000 0.989 96 R CB -0.066 30.252 30.300 0.030 0.000 0.876 96 R HN 0.488 nan 8.270 nan 0.000 0.457 97 D N 0.277 120.698 120.400 0.035 0.000 2.317 97 D HA -0.069 4.638 4.640 0.111 0.000 0.211 97 D C 1.710 178.013 176.300 0.004 0.000 0.966 97 D CA 0.432 54.448 54.000 0.026 0.000 0.876 97 D CB 0.117 40.942 40.800 0.041 0.000 0.927 97 D HN 0.079 nan 8.370 nan 0.000 0.519 98 L N -0.283 120.945 121.223 0.009 0.000 2.253 98 L HA 0.247 4.653 4.340 0.111 0.000 0.205 98 L C 0.471 177.320 176.870 -0.035 0.000 1.078 98 L CA 0.840 55.667 54.840 -0.020 0.000 0.805 98 L CB 0.097 42.148 42.059 -0.014 0.000 0.963 98 L HN -0.034 nan 8.230 nan 0.000 0.459 99 M N -1.910 117.681 119.600 -0.014 0.000 2.605 99 M HA 0.458 5.005 4.480 0.111 0.000 0.281 99 M C -1.337 174.971 176.300 0.014 0.000 1.166 99 M CA -0.502 54.797 55.300 -0.002 0.000 0.875 99 M CB 1.515 34.128 32.600 0.022 0.000 1.732 99 M HN -0.112 nan 8.290 nan 0.000 0.504 100 T N 1.249 115.810 114.554 0.011 0.000 2.792 100 T HA 0.814 5.230 4.350 0.111 0.000 0.280 100 T C -0.726 173.984 174.700 0.015 0.000 0.990 100 T CA -0.676 61.432 62.100 0.014 0.000 0.960 100 T CB 1.388 70.260 68.868 0.007 0.000 0.939 100 T HN 0.707 nan 8.240 nan 0.000 0.439 101 L N 2.746 123.980 121.223 0.018 0.000 2.354 101 L HA 0.620 5.027 4.340 0.111 0.000 0.264 101 L C -2.526 174.347 176.870 0.004 0.000 1.008 101 L CA -2.877 51.970 54.840 0.011 0.000 0.819 101 L CB 2.158 44.223 42.059 0.010 0.000 1.339 101 L HN 0.388 nan 8.230 nan 0.000 0.420 102 P HA 0.159 nan 4.420 nan 0.000 0.269 102 P C 0.213 177.509 177.300 -0.007 0.000 1.209 102 P CA -0.268 62.829 63.100 -0.005 0.000 0.776 102 P CB 0.265 31.960 31.700 -0.009 0.000 0.876 103 I N -1.502 119.063 120.570 -0.008 0.000 3.859 103 I HA -0.375 3.862 4.170 0.111 0.000 0.126 103 I C 1.026 177.142 176.117 -0.003 0.000 1.065 103 I CA 0.590 61.884 61.300 -0.009 0.000 2.735 103 I CB -1.531 36.456 38.000 -0.020 0.000 1.465 103 I HN 0.470 nan 8.210 nan 0.000 0.341 104 Q N 1.869 121.672 119.800 0.005 0.000 2.197 104 Q HA -0.221 4.185 4.340 0.111 0.000 0.207 104 Q C 1.826 177.838 176.000 0.020 0.000 0.984 104 Q CA 2.353 58.164 55.803 0.014 0.000 0.869 104 Q CB 0.008 28.759 28.738 0.021 0.000 0.906 104 Q HN 0.824 nan 8.270 nan 0.000 0.426 105 N N 0.052 118.762 118.700 0.017 0.000 2.289 105 N HA -0.130 4.677 4.740 0.111 0.000 0.184 105 N C 1.144 176.669 175.510 0.025 0.000 1.016 105 N CA 1.197 54.260 53.050 0.022 0.000 0.872 105 N CB 0.084 38.581 38.487 0.017 0.000 0.973 105 N HN 0.186 nan 8.380 nan 0.000 0.433 106 K N 0.117 120.525 120.400 0.014 0.000 2.276 106 K HA 0.258 4.645 4.320 0.111 0.000 0.198 106 K C 1.980 178.601 176.600 0.035 0.000 1.052 106 K CA 0.067 56.362 56.287 0.013 0.000 0.984 106 K CB 0.184 32.672 32.500 -0.020 0.000 0.836 106 K HN 0.010 nan 8.250 nan 0.000 0.490 107 L N 0.303 121.542 121.223 0.026 0.000 2.179 107 L HA -0.016 4.391 4.340 0.111 0.000 0.208 107 L C 2.338 179.219 176.870 0.019 0.000 1.096 107 L CA 0.851 55.724 54.840 0.054 0.000 0.779 107 L CB -0.480 41.583 42.059 0.008 0.000 0.922 107 L HN 0.179 nan 8.230 nan 0.000 0.443 108 A N 1.085 123.909 122.820 0.006 0.000 1.865 108 A HA -0.145 4.241 4.320 0.111 0.000 0.217 108 A C -0.090 177.500 177.584 0.011 0.000 1.191 108 A CA 1.779 53.823 52.037 0.011 0.000 0.623 108 A CB -1.816 17.231 19.000 0.078 0.000 0.826 108 A HN 0.268 nan 8.150 nan 0.000 0.444 109 P HA -0.122 nan 4.420 nan 0.000 0.217 109 P C 1.422 178.785 177.300 0.105 0.000 1.150 109 P CA 0.935 64.088 63.100 0.088 0.000 0.832 109 P CB -0.123 31.655 31.700 0.129 0.000 0.787 110 F N 0.374 120.298 119.950 -0.043 0.000 2.113 110 F HA -0.127 4.466 4.527 0.111 0.000 0.297 110 F C 1.978 177.712 175.800 -0.109 0.000 1.103 110 F CA 1.409 59.376 58.000 -0.056 0.000 1.248 110 F CB -0.889 38.070 39.000 -0.069 0.000 0.999 110 F HN -0.244 nan 8.300 nan 0.000 0.475 111 I N 0.170 120.516 120.570 -0.374 0.000 2.252 111 I HA -0.255 3.982 4.170 0.111 0.000 0.245 111 I C 2.684 178.562 176.117 -0.399 0.000 1.102 111 I CA 1.048 61.986 61.300 -0.602 0.000 1.385 111 I CB -1.063 36.370 38.000 -0.945 0.000 1.064 111 I HN 0.224 nan 8.210 nan 0.000 0.414 112 A N 1.413 124.102 122.820 -0.217 0.000 1.883 112 A HA -0.303 4.084 4.320 0.111 0.000 0.217 112 A C 2.650 180.156 177.584 -0.130 0.000 1.186 112 A CA 2.890 54.863 52.037 -0.106 0.000 0.624 112 A CB -1.009 17.830 19.000 -0.269 0.000 0.822 112 A HN 0.389 nan 8.150 nan 0.000 0.444 113 K N 0.604 120.952 120.400 -0.085 0.000 2.057 113 K HA -0.200 4.187 4.320 0.111 0.000 0.207 113 K C 2.067 178.622 176.600 -0.074 0.000 1.049 113 K CA 1.863 58.175 56.287 0.042 0.000 0.931 113 K CB -0.859 31.693 32.500 0.086 0.000 0.714 113 K HN 0.871 nan 8.250 nan 0.000 0.440 114 R N 0.236 120.585 120.500 -0.253 0.000 2.115 114 R HA 0.139 4.546 4.340 0.111 0.000 0.230 114 R C 2.208 178.428 176.300 -0.133 0.000 1.111 114 R CA 1.425 57.376 56.100 -0.250 0.000 0.976 114 R CB -0.452 29.576 30.300 -0.453 0.000 0.870 114 R HN 0.355 nan 8.270 nan 0.000 0.445 115 L N 0.840 122.003 121.223 -0.100 0.000 2.446 115 L HA 0.060 4.467 4.340 0.111 0.000 0.219 115 L C 1.809 178.693 176.870 0.023 0.000 1.116 115 L CA 0.675 55.502 54.840 -0.021 0.000 0.844 115 L CB -0.324 41.757 42.059 0.037 0.000 0.970 115 L HN 0.239 nan 8.230 nan 0.000 0.457 116 T N 0.749 115.322 114.554 0.032 0.000 2.665 116 T HA -0.149 4.268 4.350 0.111 0.000 0.268 116 T C -0.485 174.250 174.700 0.059 0.000 1.035 116 T CA 1.699 63.843 62.100 0.073 0.000 1.151 116 T CB -0.987 67.952 68.868 0.118 0.000 0.862 116 T HN 0.217 nan 8.240 nan 0.000 0.438 117 P HA -0.081 nan 4.420 nan 0.000 0.214 117 P C 1.707 179.014 177.300 0.011 0.000 1.163 117 P CA 2.192 65.305 63.100 0.022 0.000 0.889 117 P CB -0.173 31.532 31.700 0.009 0.000 0.790 118 K N -0.221 120.179 120.400 0.001 0.000 2.097 118 K HA -0.132 4.255 4.320 0.111 0.000 0.206 118 K C 1.886 178.462 176.600 -0.040 0.000 1.049 118 K CA 1.738 58.013 56.287 -0.021 0.000 0.933 118 K CB -1.739 30.749 32.500 -0.020 0.000 0.717 118 K HN 0.046 nan 8.250 nan 0.000 0.442 119 I N 1.566 122.145 120.570 0.015 0.000 2.353 119 I HA -0.177 4.059 4.170 0.111 0.000 0.248 119 I C 2.584 178.783 176.117 0.137 0.000 1.119 119 I CA 1.193 62.530 61.300 0.062 0.000 1.417 119 I CB -1.109 36.997 38.000 0.177 0.000 1.078 119 I HN 0.478 nan 8.210 nan 0.000 0.421 120 Q N 0.359 120.226 119.800 0.111 0.000 2.124 120 Q HA -0.262 4.145 4.340 0.111 0.000 0.202 120 Q C 2.103 178.139 176.000 0.060 0.000 0.977 120 Q CA 1.732 57.602 55.803 0.111 0.000 0.850 120 Q CB -0.097 28.678 28.738 0.061 0.000 0.901 120 Q HN 0.393 nan 8.270 nan 0.000 0.429 121 E N 1.123 121.319 120.200 -0.007 0.000 2.077 121 E HA -0.210 4.207 4.350 0.111 0.000 0.193 121 E C 1.825 178.333 176.600 -0.154 0.000 0.989 121 E CA 1.511 57.880 56.400 -0.052 0.000 0.800 121 E CB 0.001 29.671 29.700 -0.051 0.000 0.746 121 E HN 0.306 nan 8.360 nan 0.000 0.452 122 Q N -1.074 118.532 119.800 -0.324 0.000 2.061 122 Q HA -0.190 4.217 4.340 0.111 0.000 0.204 122 Q C 2.066 177.745 176.000 -0.534 0.000 0.984 122 Q CA 1.824 57.158 55.803 -0.782 0.000 0.846 122 Q CB -0.313 27.789 28.738 -1.061 0.000 0.902 122 Q HN 0.459 nan 8.270 nan 0.000 0.421 123 Y N 0.177 120.342 120.300 -0.226 0.000 2.293 123 Y HA -0.185 4.432 4.550 0.111 0.000 0.291 123 Y C 2.508 178.364 175.900 -0.073 0.000 1.137 123 Y CA 1.185 59.210 58.100 -0.125 0.000 1.202 123 Y CB -0.083 38.316 38.460 -0.100 0.000 0.990 123 Y HN 0.054 nan 8.280 nan 0.000 0.537 124 R N 0.460 120.994 120.500 0.057 0.000 2.096 124 R HA -0.146 4.261 4.340 0.111 0.000 0.235 124 R C 2.011 178.327 176.300 0.026 0.000 1.127 124 R CA 1.083 57.207 56.100 0.039 0.000 0.968 124 R CB 0.019 30.332 30.300 0.022 0.000 0.861 124 R HN 0.104 nan 8.270 nan 0.000 0.440 125 R N 0.884 121.388 120.500 0.006 0.000 2.241 125 R HA -0.097 4.310 4.340 0.111 0.000 0.224 125 R C 1.938 178.279 176.300 0.068 0.000 1.101 125 R CA 1.118 57.251 56.100 0.056 0.000 0.995 125 R CB -0.386 30.000 30.300 0.145 0.000 0.870 125 R HN 0.543 nan 8.270 nan 0.000 0.463 126 I N -4.567 116.032 120.570 0.048 0.000 3.941 126 I HA 0.416 4.653 4.170 0.111 0.000 0.335 126 I C 0.771 176.923 176.117 0.058 0.000 1.402 126 I CA 0.485 61.817 61.300 0.054 0.000 1.112 126 I CB 0.801 38.827 38.000 0.043 0.000 1.043 126 I HN 0.087 nan 8.210 nan 0.000 0.395 127 G N 0.910 109.742 108.800 0.053 0.000 2.260 127 G HA2 -0.039 3.988 3.960 0.111 0.000 0.179 127 G HA3 -0.039 3.988 3.960 0.111 0.000 0.179 127 G C 0.932 175.861 174.900 0.049 0.000 1.002 127 G CA -0.435 44.693 45.100 0.047 0.000 0.677 127 G HN 1.264 nan 8.290 nan 0.000 0.486 128 G N -1.308 107.535 108.800 0.073 0.000 2.192 128 G HA2 0.523 4.550 3.960 0.111 0.000 0.193 128 G HA3 0.523 4.550 3.960 0.111 0.000 0.193 128 G C 1.243 176.179 174.900 0.060 0.000 0.999 128 G CA 0.879 46.016 45.100 0.062 0.000 0.659 128 G HN 2.545 nan 8.290 nan 0.000 0.503 129 G N -1.280 107.592 108.800 0.119 0.000 2.322 129 G HA2 0.615 4.642 3.960 0.111 0.000 0.295 129 G HA3 0.615 4.642 3.960 0.111 0.000 0.295 129 G C -0.701 174.295 174.900 0.160 0.000 1.369 129 G CA 0.600 45.728 45.100 0.045 0.000 0.821 129 G HN 1.514 nan 8.290 nan 0.000 0.536 130 S N 0.338 116.049 115.700 0.018 0.000 2.499 130 S HA 0.649 5.185 4.470 0.111 0.000 0.279 130 S C -1.175 173.461 174.600 0.059 0.000 1.219 130 S CA -1.035 57.230 58.200 0.109 0.000 1.062 130 S CB 1.569 64.758 63.200 -0.018 0.000 0.978 130 S HN 0.465 nan 8.310 nan 0.000 0.489 131 P HA 0.200 nan 4.420 nan 0.000 0.255 131 P C 1.358 178.741 177.300 0.138 0.000 1.248 131 P CA 0.047 63.188 63.100 0.069 0.000 0.807 131 P CB 0.029 31.814 31.700 0.142 0.000 1.150 132 I N 0.911 121.598 120.570 0.195 0.000 2.151 132 I HA -0.297 3.940 4.170 0.111 0.000 0.243 132 I C 2.656 178.935 176.117 0.270 0.000 1.080 132 I CA 1.786 63.233 61.300 0.245 0.000 1.339 132 I CB -0.577 37.486 38.000 0.106 0.000 1.039 132 I HN 0.009 nan 8.210 nan 0.000 0.409 133 K N 1.362 121.893 120.400 0.218 0.000 2.097 133 K HA -0.166 4.220 4.320 0.111 0.000 0.206 133 K C 2.125 178.822 176.600 0.163 0.000 1.049 133 K CA 1.377 57.874 56.287 0.350 0.000 0.933 133 K CB -0.059 32.640 32.500 0.331 0.000 0.717 133 K HN 0.261 nan 8.250 nan 0.000 0.442 134 I N -0.436 120.140 120.570 0.010 0.000 2.179 134 I HA -0.284 3.953 4.170 0.111 0.000 0.242 134 I C 1.950 177.989 176.117 -0.131 0.000 1.088 134 I CA 1.535 62.743 61.300 -0.152 0.000 1.357 134 I CB -0.299 37.472 38.000 -0.383 0.000 1.051 134 I HN 0.353 nan 8.210 nan 0.000 0.409 135 W N 0.640 121.978 121.300 0.064 0.000 2.381 135 W HA -0.168 4.560 4.660 0.114 0.000 0.301 135 W C 2.768 179.293 176.519 0.010 0.000 1.205 135 W CA 0.945 58.313 57.345 0.039 0.000 1.285 135 W CB -0.664 28.823 29.460 0.045 0.000 1.133 135 W HN -0.012 nan 8.180 nan 0.000 0.521 136 T N -0.221 114.488 114.554 0.258 0.000 2.684 136 T HA -0.219 4.198 4.350 0.111 0.000 0.267 136 T C 1.791 176.452 174.700 -0.065 0.000 1.036 136 T CA 1.891 64.053 62.100 0.102 0.000 1.148 136 T CB -0.631 68.334 68.868 0.161 0.000 0.863 136 T HN 0.017 nan 8.240 nan 0.000 0.436 137 S N 1.159 116.850 115.700 -0.015 0.000 2.356 137 S HA -0.093 4.444 4.470 0.111 0.000 0.223 137 S C 2.070 176.569 174.600 -0.167 0.000 1.032 137 S CA 1.098 59.246 58.200 -0.087 0.000 1.005 137 S CB -0.204 63.039 63.200 0.073 0.000 0.867 137 S HN 0.520 nan 8.310 nan 0.000 0.449 138 K N 0.993 121.373 120.400 -0.033 0.000 2.057 138 K HA -0.114 4.273 4.320 0.111 0.000 0.207 138 K C 2.446 179.018 176.600 -0.046 0.000 1.049 138 K CA 1.307 57.599 56.287 0.007 0.000 0.931 138 K CB -0.194 32.388 32.500 0.138 0.000 0.714 138 K HN 0.418 nan 8.250 nan 0.000 0.440 139 Q N -0.275 119.498 119.800 -0.046 0.000 2.119 139 Q HA -0.082 4.325 4.340 0.111 0.000 0.201 139 Q C 2.287 178.106 176.000 -0.302 0.000 0.972 139 Q CA 1.359 57.091 55.803 -0.118 0.000 0.847 139 Q CB -0.179 28.531 28.738 -0.048 0.000 0.903 139 Q HN 0.451 nan 8.270 nan 0.000 0.433 140 G N 1.079 109.563 108.800 -0.528 0.000 2.418 140 G HA2 -0.265 3.762 3.960 0.111 0.000 0.217 140 G HA3 -0.265 3.762 3.960 0.111 0.000 0.217 140 G C 1.099 175.628 174.900 -0.619 0.000 1.158 140 G CA 0.690 45.247 45.100 -0.906 0.000 0.771 140 G HN 0.301 nan 8.290 nan 0.000 0.545 141 E N 0.131 120.070 120.200 -0.436 0.000 2.072 141 E HA -0.047 4.369 4.350 0.111 0.000 0.191 141 E C 2.795 179.354 176.600 -0.068 0.000 0.985 141 E CA 0.650 57.008 56.400 -0.070 0.000 0.801 141 E CB -0.328 29.374 29.700 0.004 0.000 0.750 141 E HN 0.386 nan 8.360 nan 0.000 0.452 142 G N 1.471 110.209 108.800 -0.104 0.000 2.418 142 G HA2 -0.289 3.738 3.960 0.111 0.000 0.217 142 G HA3 -0.289 3.738 3.960 0.111 0.000 0.217 142 G C 1.540 176.370 174.900 -0.116 0.000 1.158 142 G CA 0.798 45.846 45.100 -0.086 0.000 0.771 142 G HN 0.131 nan 8.290 nan 0.000 0.545 143 M N 0.349 119.851 119.600 -0.163 0.000 2.067 143 M HA -0.080 4.466 4.480 0.111 0.000 0.260 143 M C 2.527 178.747 176.300 -0.134 0.000 1.069 143 M CA 1.509 56.706 55.300 -0.172 0.000 1.117 143 M CB -0.190 32.295 32.600 -0.192 0.000 1.334 143 M HN 0.092 nan 8.290 nan 0.000 0.407 144 V N 1.069 120.941 119.914 -0.070 0.000 2.343 144 V HA -0.304 3.883 4.120 0.111 0.000 0.247 144 V C 2.448 178.513 176.094 -0.049 0.000 1.051 144 V CA 2.202 64.489 62.300 -0.022 0.000 1.036 144 V CB -0.959 30.924 31.823 0.101 0.000 0.654 144 V HN 0.556 nan 8.190 nan 0.000 0.451 145 K N -0.035 120.340 120.400 -0.042 0.000 2.032 145 K HA -0.184 4.203 4.320 0.111 0.000 0.209 145 K C 2.121 178.677 176.600 -0.073 0.000 1.048 145 K CA 1.709 57.972 56.287 -0.040 0.000 0.927 145 K CB -0.203 32.278 32.500 -0.032 0.000 0.712 145 K HN 0.420 nan 8.250 nan 0.000 0.441 146 L N 0.862 122.022 121.223 -0.105 0.000 2.056 146 L HA -0.163 4.244 4.340 0.111 0.000 0.207 146 L C 2.507 179.260 176.870 -0.195 0.000 1.078 146 L CA 0.832 55.595 54.840 -0.128 0.000 0.749 146 L CB -0.401 41.579 42.059 -0.131 0.000 0.901 146 L HN 0.204 nan 8.230 nan 0.000 0.433 147 L N -0.276 120.779 121.223 -0.280 0.000 2.079 147 L HA -0.246 4.161 4.340 0.111 0.000 0.210 147 L C 2.161 178.782 176.870 -0.416 0.000 1.081 147 L CA 1.086 55.617 54.840 -0.514 0.000 0.752 147 L CB -0.603 40.945 42.059 -0.852 0.000 0.896 147 L HN 0.286 nan 8.230 nan 0.000 0.433 148 D N -0.399 119.907 120.400 -0.157 0.000 2.218 148 D HA -0.155 4.552 4.640 0.111 0.000 0.204 148 D C 2.142 178.436 176.300 -0.010 0.000 0.976 148 D CA 0.929 54.963 54.000 0.056 0.000 0.853 148 D CB 0.062 40.902 40.800 0.067 0.000 0.939 148 D HN 0.350 nan 8.370 nan 0.000 0.481 149 E N -0.233 119.923 120.200 -0.074 0.000 2.166 149 E HA 0.075 4.492 4.350 0.111 0.000 0.192 149 E C 2.453 178.987 176.600 -0.110 0.000 0.967 149 E CA 0.000 56.360 56.400 -0.068 0.000 0.840 149 E CB -0.045 29.619 29.700 -0.060 0.000 0.795 149 E HN 0.319 nan 8.360 nan 0.000 0.470 150 L N 0.287 121.385 121.223 -0.208 0.000 2.072 150 L HA 0.017 4.424 4.340 0.111 0.000 0.205 150 L C 1.409 178.010 176.870 -0.450 0.000 1.079 150 L CA 0.802 55.422 54.840 -0.366 0.000 0.752 150 L CB 0.097 41.817 42.059 -0.565 0.000 0.906 150 L HN -0.095 nan 8.230 nan 0.000 0.436 151 S N -1.043 114.471 115.700 -0.310 0.000 2.060 151 S HA 0.307 4.843 4.470 0.111 0.000 0.156 151 S C -1.856 172.792 174.600 0.080 0.000 1.690 151 S CA -1.376 56.766 58.200 -0.097 0.000 1.238 151 S CB 0.560 63.739 63.200 -0.035 0.000 1.150 151 S HN -0.122 nan 8.310 nan 0.000 0.437 152 P HA -0.081 nan 4.420 nan 0.000 0.218 152 P C 1.122 178.435 177.300 0.022 0.000 1.148 152 P CA 0.961 64.081 63.100 0.034 0.000 0.822 152 P CB 0.109 31.816 31.700 0.012 0.000 0.784 153 N N -1.269 117.446 118.700 0.026 0.000 2.381 153 N HA -0.070 4.736 4.740 0.111 0.000 0.182 153 N C 1.262 176.760 175.510 -0.021 0.000 1.025 153 N CA 1.765 54.819 53.050 0.006 0.000 0.888 153 N CB -0.720 37.778 38.487 0.019 0.000 0.965 153 N HN 0.325 nan 8.380 nan 0.000 0.438 154 T N -3.185 111.355 114.554 -0.024 0.000 3.044 154 T HA 0.527 4.944 4.350 0.111 0.000 0.260 154 T C 0.602 175.015 174.700 -0.478 0.000 1.019 154 T CA -0.514 61.498 62.100 -0.146 0.000 0.921 154 T CB 0.374 69.230 68.868 -0.021 0.000 1.053 154 T HN 0.117 nan 8.240 nan 0.000 0.533 155 A N 2.457 125.092 122.820 -0.308 0.000 2.304 155 A HA 0.696 5.083 4.320 0.111 0.000 0.271 155 A C -2.617 174.853 177.584 -0.189 0.000 1.091 155 A CA -1.680 50.167 52.037 -0.317 0.000 0.812 155 A CB -0.045 18.963 19.000 0.014 0.000 1.056 155 A HN 0.236 nan 8.150 nan 0.000 0.489 156 P HA 0.364 nan 4.420 nan 0.000 0.275 156 P C -0.956 176.238 177.300 -0.177 0.000 1.227 156 P CA 0.238 63.283 63.100 -0.092 0.000 0.781 156 P CB 0.440 32.115 31.700 -0.042 0.000 0.906 157 H N 0.623 119.686 119.070 -0.011 0.000 2.472 157 H HA 0.552 5.175 4.556 0.111 0.000 0.335 157 H C 0.199 175.528 175.328 0.002 0.000 1.136 157 H CA -0.274 55.778 56.048 0.006 0.000 1.264 157 H CB 1.158 30.923 29.762 0.005 0.000 1.486 157 H HN 0.240 nan 8.280 nan 0.000 0.517 158 K N 2.237 122.713 120.400 0.128 0.000 2.468 158 K HA 0.257 4.644 4.320 0.111 0.000 0.252 158 K C -1.501 175.103 176.600 0.007 0.000 0.932 158 K CA -0.962 55.304 56.287 -0.035 0.000 0.794 158 K CB 1.258 33.655 32.500 -0.170 0.000 1.241 158 K HN 0.636 nan 8.250 nan 0.000 0.428 159 Y N 1.629 121.836 120.300 -0.154 0.000 2.361 159 Y HA 0.571 5.188 4.550 0.112 0.000 0.332 159 Y C -1.642 174.109 175.900 -0.249 0.000 1.101 159 Y CA -0.761 57.300 58.100 -0.064 0.000 1.137 159 Y CB 0.776 39.204 38.460 -0.053 0.000 1.207 159 Y HN 0.378 nan 8.280 nan 0.000 0.463 160 Y N 3.750 124.092 120.300 0.071 0.000 2.442 160 Y HA 0.549 5.166 4.550 0.111 0.000 0.344 160 Y C -0.549 175.380 175.900 0.048 0.000 0.976 160 Y CA -1.513 56.564 58.100 -0.038 0.000 1.040 160 Y CB 1.803 40.241 38.460 -0.036 0.000 1.228 160 Y HN 0.590 nan 8.280 nan 0.000 0.451 161 I N 2.466 123.089 120.570 0.090 0.000 2.331 161 I HA 0.477 4.713 4.170 0.111 0.000 0.292 161 I C 0.467 176.462 176.117 -0.204 0.000 0.998 161 I CA -0.376 60.836 61.300 -0.146 0.000 1.267 161 I CB 1.226 39.002 38.000 -0.373 0.000 1.386 161 I HN 0.881 nan 8.210 nan 0.000 0.476 162 G N 6.997 115.679 108.800 -0.197 0.000 3.039 162 G HA2 0.492 4.518 3.960 0.111 0.000 0.329 162 G HA3 0.492 4.518 3.960 0.111 0.000 0.329 162 G C -0.691 174.185 174.900 -0.040 0.000 1.361 162 G CA -0.298 44.754 45.100 -0.080 0.000 1.088 162 G HN 0.408 nan 8.290 nan 0.000 0.501 163 F N 0.772 120.753 119.950 0.050 0.000 2.384 163 F HA 0.346 4.939 4.527 0.110 0.000 0.338 163 F C 1.787 177.551 175.800 -0.061 0.000 1.103 163 F CA -1.021 56.990 58.000 0.019 0.000 1.157 163 F CB 2.173 41.200 39.000 0.045 0.000 1.167 163 F HN 0.393 nan 8.300 nan 0.000 0.529 164 R N 1.576 122.094 120.500 0.029 0.000 2.066 164 R HA -0.102 4.305 4.340 0.111 0.000 0.232 164 R C 0.615 176.674 176.300 -0.400 0.000 1.131 164 R CA 1.706 57.577 56.100 -0.382 0.000 0.955 164 R CB -0.047 29.726 30.300 -0.877 0.000 0.851 164 R HN 0.725 nan 8.270 nan 0.000 0.432 165 Y N -1.015 119.386 120.300 0.168 0.000 2.557 165 Y HA 0.273 4.889 4.550 0.110 0.000 0.247 165 Y C -0.348 175.638 175.900 0.144 0.000 1.164 165 Y CA -0.993 57.180 58.100 0.122 0.000 1.218 165 Y CB 1.174 39.677 38.460 0.072 0.000 1.210 165 Y HN -0.140 nan 8.280 nan 0.000 0.529 166 V N -4.315 115.719 119.914 0.202 0.000 3.159 166 V HA 0.478 4.665 4.120 0.111 0.000 0.308 166 V C -0.586 175.574 176.094 0.109 0.000 1.190 166 V CA -1.322 61.029 62.300 0.084 0.000 1.037 166 V CB 1.634 33.465 31.823 0.013 0.000 1.060 166 V HN -0.019 nan 8.190 nan 0.000 0.437 167 H N 2.436 121.638 119.070 0.220 0.000 2.652 167 H HA 0.402 5.026 4.556 0.112 0.000 0.349 167 H C -2.351 173.168 175.328 0.318 0.000 1.099 167 H CA -1.107 55.070 56.048 0.215 0.000 1.417 167 H CB 1.474 31.317 29.762 0.136 0.000 1.457 167 H HN 0.589 nan 8.280 nan 0.000 0.568 168 P HA 0.147 nan 4.420 nan 0.000 0.281 168 P C -0.034 177.380 177.300 0.189 0.000 1.252 168 P CA -0.328 62.920 63.100 0.247 0.000 0.778 168 P CB 1.057 32.821 31.700 0.106 0.000 0.895 169 L N 2.304 123.632 121.223 0.174 0.000 2.453 169 L HA 0.121 4.528 4.340 0.111 0.000 0.261 169 L C 2.153 179.055 176.870 0.054 0.000 1.179 169 L CA -0.213 54.688 54.840 0.101 0.000 0.813 169 L CB -0.279 41.819 42.059 0.065 0.000 1.110 169 L HN 0.370 nan 8.230 nan 0.000 0.466 170 T N -0.360 114.211 114.554 0.028 0.000 2.665 170 T HA -0.192 4.225 4.350 0.111 0.000 0.268 170 T C 1.551 176.195 174.700 -0.094 0.000 1.035 170 T CA 1.724 63.815 62.100 -0.016 0.000 1.151 170 T CB -0.144 68.714 68.868 -0.016 0.000 0.862 170 T HN 0.560 nan 8.240 nan 0.000 0.438 171 E N 1.238 121.396 120.200 -0.069 0.000 2.077 171 E HA -0.101 4.316 4.350 0.111 0.000 0.193 171 E C 2.275 178.798 176.600 -0.129 0.000 0.989 171 E CA 1.080 57.404 56.400 -0.126 0.000 0.800 171 E CB -0.266 29.507 29.700 0.121 0.000 0.746 171 E HN 0.623 nan 8.360 nan 0.000 0.452 172 E N 0.323 120.522 120.200 -0.002 0.000 2.106 172 E HA -0.124 4.293 4.350 0.111 0.000 0.192 172 E C 2.055 178.650 176.600 -0.008 0.000 0.984 172 E CA 0.900 57.321 56.400 0.035 0.000 0.806 172 E CB -0.164 29.604 29.700 0.112 0.000 0.750 172 E HN 0.277 nan 8.360 nan 0.000 0.458 173 A N 1.449 124.256 122.820 -0.023 0.000 1.877 173 A HA -0.166 4.221 4.320 0.111 0.000 0.216 173 A C 2.204 179.710 177.584 -0.131 0.000 1.186 173 A CA 1.053 53.086 52.037 -0.008 0.000 0.620 173 A CB -0.602 18.412 19.000 0.023 0.000 0.822 173 A HN 0.124 nan 8.150 nan 0.000 0.443 174 I N -0.189 120.238 120.570 -0.237 0.000 2.208 174 I HA -0.286 3.951 4.170 0.111 0.000 0.245 174 I C 2.472 178.431 176.117 -0.265 0.000 1.097 174 I CA 1.693 62.798 61.300 -0.325 0.000 1.363 174 I CB -0.569 36.935 38.000 -0.827 0.000 1.051 174 I HN 0.455 nan 8.210 nan 0.000 0.413 175 E N 0.523 120.584 120.200 -0.232 0.000 2.085 175 E HA -0.282 4.135 4.350 0.111 0.000 0.194 175 E C 2.086 178.686 176.600 0.001 0.000 0.994 175 E CA 1.262 57.650 56.400 -0.021 0.000 0.801 175 E CB -0.190 29.544 29.700 0.056 0.000 0.743 175 E HN 0.505 nan 8.360 nan 0.000 0.453 176 E N 0.605 120.800 120.200 -0.008 0.000 2.072 176 E HA -0.169 4.248 4.350 0.111 0.000 0.191 176 E C 2.143 178.748 176.600 0.007 0.000 0.985 176 E CA 0.784 57.215 56.400 0.052 0.000 0.801 176 E CB 0.043 29.831 29.700 0.147 0.000 0.750 176 E HN 0.232 nan 8.360 nan 0.000 0.452 177 M N 0.516 119.977 119.600 -0.230 0.000 2.086 177 M HA -0.172 4.375 4.480 0.111 0.000 0.261 177 M C 2.178 178.393 176.300 -0.141 0.000 1.067 177 M CA 1.332 56.369 55.300 -0.439 0.000 1.116 177 M CB -0.188 32.012 32.600 -0.666 0.000 1.348 177 M HN 0.003 nan 8.290 nan 0.000 0.407 178 E N 0.417 120.592 120.200 -0.042 0.000 2.058 178 E HA -0.182 4.235 4.350 0.111 0.000 0.194 178 E C 2.053 178.679 176.600 0.042 0.000 0.997 178 E CA 1.376 57.807 56.400 0.052 0.000 0.801 178 E CB -0.295 29.489 29.700 0.141 0.000 0.746 178 E HN 0.522 nan 8.360 nan 0.000 0.450 179 R N 0.703 121.227 120.500 0.041 0.000 2.120 179 R HA -0.104 4.303 4.340 0.111 0.000 0.234 179 R C 1.617 177.941 176.300 0.039 0.000 1.123 179 R CA 1.168 57.295 56.100 0.044 0.000 0.975 179 R CB -0.035 30.294 30.300 0.048 0.000 0.866 179 R HN 0.103 nan 8.270 nan 0.000 0.446 180 D N -0.405 120.022 120.400 0.044 0.000 2.363 180 D HA 0.015 4.722 4.640 0.111 0.000 0.226 180 D C 0.811 177.126 176.300 0.025 0.000 1.020 180 D CA 0.926 54.957 54.000 0.052 0.000 0.892 180 D CB 0.163 41.034 40.800 0.118 0.000 0.900 180 D HN 0.406 nan 8.370 nan 0.000 0.531 181 G N 1.213 110.021 108.800 0.013 0.000 2.295 181 G HA2 -0.291 3.736 3.960 0.111 0.000 0.287 181 G HA3 -0.291 3.736 3.960 0.111 0.000 0.287 181 G C 0.079 174.967 174.900 -0.020 0.000 1.055 181 G CA -0.220 44.880 45.100 0.000 0.000 0.922 181 G HN 0.172 nan 8.290 nan 0.000 0.503 182 L N -0.280 120.919 121.223 -0.039 0.000 2.461 182 L HA 0.297 4.704 4.340 0.111 0.000 0.272 182 L C 1.642 178.460 176.870 -0.087 0.000 1.197 182 L CA 0.656 55.454 54.840 -0.069 0.000 0.836 182 L CB 0.531 42.520 42.059 -0.117 0.000 1.105 182 L HN 0.429 nan 8.230 nan 0.000 0.477 183 E N 0.641 120.787 120.200 -0.089 0.000 2.140 183 E HA -0.000 4.416 4.350 0.111 0.000 0.191 183 E C 0.185 176.714 176.600 -0.118 0.000 0.973 183 E CA 0.403 56.751 56.400 -0.086 0.000 0.829 183 E CB 0.402 30.059 29.700 -0.072 0.000 0.781 183 E HN 0.299 nan 8.360 nan 0.000 0.466 184 R N 0.358 120.774 120.500 -0.140 0.000 2.686 184 R HA 0.565 4.972 4.340 0.111 0.000 0.286 184 R C -1.865 174.279 176.300 -0.261 0.000 0.969 184 R CA -0.512 55.488 56.100 -0.166 0.000 0.898 184 R CB 1.754 32.001 30.300 -0.088 0.000 1.183 184 R HN -0.027 nan 8.270 nan 0.000 0.456 185 A N 5.193 127.756 122.820 -0.428 0.000 2.343 185 A HA 0.669 5.055 4.320 0.111 0.000 0.308 185 A C -1.085 176.276 177.584 -0.372 0.000 1.092 185 A CA -0.712 50.911 52.037 -0.689 0.000 0.751 185 A CB 0.744 18.721 19.000 -1.705 0.000 1.203 185 A HN 0.671 nan 8.150 nan 0.000 0.452 186 I N 2.437 122.951 120.570 -0.094 0.000 2.382 186 I HA 0.435 4.672 4.170 0.111 0.000 0.286 186 I C 0.630 176.928 176.117 0.303 0.000 1.002 186 I CA -0.502 60.889 61.300 0.151 0.000 1.135 186 I CB 1.977 40.019 38.000 0.071 0.000 1.288 186 I HN 0.726 nan 8.210 nan 0.000 0.448 187 A N 7.598 130.732 122.820 0.523 0.000 2.437 187 A HA 0.270 4.657 4.320 0.111 0.000 0.303 187 A C -0.514 177.267 177.584 0.328 0.000 1.324 187 A CA 0.000 52.343 52.037 0.509 0.000 0.983 187 A CB -0.329 19.008 19.000 0.561 0.000 1.142 187 A HN 0.740 nan 8.150 nan 0.000 0.541 188 F N 3.992 124.012 119.950 0.117 0.000 2.303 188 F HA 0.239 4.831 4.527 0.108 0.000 0.368 188 F C 0.851 176.729 175.800 0.129 0.000 1.105 188 F CA -0.690 57.333 58.000 0.038 0.000 1.153 188 F CB 0.631 39.601 39.000 -0.049 0.000 1.362 188 F HN 0.513 nan 8.300 nan 0.000 0.511 189 T N 3.955 118.802 114.554 0.490 0.000 2.930 189 T HA -0.012 4.405 4.350 0.111 0.000 0.306 189 T C 0.890 175.759 174.700 0.283 0.000 1.045 189 T CA -0.231 62.088 62.100 0.366 0.000 1.134 189 T CB 0.982 70.108 68.868 0.430 0.000 0.961 189 T HN 0.659 nan 8.240 nan 0.000 0.545 190 Q N 3.064 122.904 119.800 0.067 0.000 2.320 190 Q HA 0.107 4.514 4.340 0.111 0.000 0.201 190 Q C -0.821 175.065 176.000 -0.190 0.000 0.910 190 Q CA 0.331 56.086 55.803 -0.080 0.000 0.946 190 Q CB 0.159 28.723 28.738 -0.290 0.000 1.062 190 Q HN 0.731 nan 8.270 nan 0.000 0.503 191 Y N 0.479 120.804 120.300 0.041 0.000 2.404 191 Y HA 0.204 4.820 4.550 0.110 0.000 0.344 191 Y C -1.420 174.291 175.900 -0.315 0.000 0.970 191 Y CA -2.285 55.777 58.100 -0.063 0.000 1.180 191 Y CB 1.215 39.705 38.460 0.051 0.000 1.138 191 Y HN 0.007 nan 8.280 nan 0.000 0.510 192 P HA -0.126 nan 4.420 nan 0.000 0.218 192 P C -0.539 176.543 177.300 -0.363 0.000 1.149 192 P CA 1.291 63.702 63.100 -1.148 0.000 0.817 192 P CB 0.341 31.434 31.700 -1.011 0.000 0.785 193 Q N -1.307 118.471 119.800 -0.036 0.000 2.307 193 Q HA 0.313 4.719 4.340 0.111 0.000 0.262 193 Q C -0.890 175.283 176.000 0.289 0.000 0.961 193 Q CA -0.661 55.221 55.803 0.132 0.000 0.882 193 Q CB 0.657 29.449 28.738 0.090 0.000 1.264 193 Q HN 0.110 nan 8.270 nan 0.000 0.446 194 Y N 1.543 121.941 120.300 0.162 0.000 2.465 194 Y HA 0.297 4.908 4.550 0.101 0.000 0.331 194 Y C -0.224 175.771 175.900 0.159 0.000 1.102 194 Y CA 0.456 58.643 58.100 0.144 0.000 1.358 194 Y CB 0.686 39.210 38.460 0.107 0.000 1.213 194 Y HN 0.587 nan 8.280 nan 0.000 0.525 195 S N 4.422 119.908 115.700 -0.356 0.000 2.536 195 S HA 0.284 4.821 4.470 0.111 0.000 0.287 195 S C 0.242 174.477 174.600 -0.608 0.000 1.101 195 S CA -0.944 57.068 58.200 -0.313 0.000 0.950 195 S CB 0.705 63.612 63.200 -0.487 0.000 1.056 195 S HN 0.951 nan 8.310 nan 0.000 0.481 196 C N 2.711 121.843 119.300 -0.279 0.000 2.437 196 C HA 0.019 4.546 4.460 0.111 0.000 0.283 196 C C 2.700 177.549 174.990 -0.235 0.000 1.424 196 C CA 0.957 59.857 59.018 -0.195 0.000 1.782 196 C CB -1.734 26.011 27.740 0.008 0.000 1.833 196 C HN 0.939 nan 8.230 nan 0.000 0.532 197 S N 0.583 116.113 115.700 -0.283 0.000 2.528 197 S HA -0.047 4.490 4.470 0.111 0.000 0.219 197 S C 1.286 175.690 174.600 -0.326 0.000 0.985 197 S CA 1.291 59.335 58.200 -0.259 0.000 0.914 197 S CB -0.479 62.560 63.200 -0.270 0.000 0.776 197 S HN 0.764 nan 8.310 nan 0.000 0.526 198 T N -1.296 112.967 114.554 -0.486 0.000 3.571 198 T HA 0.154 4.570 4.350 0.111 0.000 0.217 198 T C 1.786 176.210 174.700 -0.460 0.000 0.925 198 T CA 0.856 62.566 62.100 -0.651 0.000 1.376 198 T CB -1.120 66.980 68.868 -1.280 0.000 1.375 198 T HN 0.121 nan 8.240 nan 0.000 0.404 199 T N 1.734 115.985 114.554 -0.505 0.000 2.684 199 T HA 0.056 4.473 4.350 0.111 0.000 0.267 199 T C 2.208 176.769 174.700 -0.231 0.000 1.036 199 T CA 1.651 63.598 62.100 -0.255 0.000 1.148 199 T CB -1.199 67.510 68.868 -0.264 0.000 0.863 199 T HN 0.616 nan 8.240 nan 0.000 0.436 200 G N 0.600 109.125 108.800 -0.459 0.000 2.446 200 G HA2 -0.248 3.779 3.960 0.111 0.000 0.217 200 G HA3 -0.248 3.779 3.960 0.111 0.000 0.217 200 G C 1.865 176.747 174.900 -0.029 0.000 1.168 200 G CA 1.326 46.355 45.100 -0.119 0.000 0.771 200 G HN 0.525 nan 8.290 nan 0.000 0.551 201 S N 0.051 115.700 115.700 -0.086 0.000 2.370 201 S HA -0.117 4.420 4.470 0.111 0.000 0.226 201 S C 2.665 177.265 174.600 0.001 0.000 1.033 201 S CA 1.936 60.120 58.200 -0.028 0.000 1.011 201 S CB -0.415 62.759 63.200 -0.044 0.000 0.852 201 S HN 0.301 nan 8.310 nan 0.000 0.457 202 S N 1.125 116.822 115.700 -0.005 0.000 2.368 202 S HA 0.077 4.614 4.470 0.111 0.000 0.225 202 S C 1.758 176.408 174.600 0.083 0.000 1.030 202 S CA 1.255 59.480 58.200 0.040 0.000 0.999 202 S CB -0.405 62.850 63.200 0.091 0.000 0.844 202 S HN 0.480 nan 8.310 nan 0.000 0.459 203 L N 1.560 122.854 121.223 0.118 0.000 2.093 203 L HA -0.103 4.304 4.340 0.111 0.000 0.208 203 L C 2.119 179.103 176.870 0.189 0.000 1.085 203 L CA 0.805 55.771 54.840 0.211 0.000 0.755 203 L CB -0.719 41.481 42.059 0.235 0.000 0.904 203 L HN 0.256 nan 8.230 nan 0.000 0.435 204 N N 0.693 119.476 118.700 0.139 0.000 2.149 204 N HA -0.173 4.634 4.740 0.111 0.000 0.188 204 N C 1.902 177.474 175.510 0.103 0.000 1.019 204 N CA 1.566 54.699 53.050 0.139 0.000 0.857 204 N CB -0.318 38.234 38.487 0.109 0.000 0.997 204 N HN 0.314 nan 8.380 nan 0.000 0.426 205 A N 1.202 124.054 122.820 0.053 0.000 1.940 205 A HA -0.092 4.295 4.320 0.111 0.000 0.219 205 A C 2.316 179.870 177.584 -0.049 0.000 1.176 205 A CA 0.938 52.983 52.037 0.013 0.000 0.631 205 A CB -0.609 18.395 19.000 0.007 0.000 0.814 205 A HN 0.234 nan 8.150 nan 0.000 0.446 206 I N -2.030 118.483 120.570 -0.095 0.000 2.202 206 I HA -0.231 4.006 4.170 0.111 0.000 0.242 206 I C 2.497 178.358 176.117 -0.426 0.000 1.091 206 I CA 1.736 62.868 61.300 -0.281 0.000 1.368 206 I CB -0.521 37.263 38.000 -0.360 0.000 1.058 206 I HN 0.560 nan 8.210 nan 0.000 0.410 207 Y N 2.214 122.170 120.300 -0.575 0.000 2.114 207 Y HA -0.216 4.402 4.550 0.112 0.000 0.284 207 Y C 2.714 178.451 175.900 -0.273 0.000 1.143 207 Y CA 1.485 59.183 58.100 -0.669 0.000 1.135 207 Y CB -0.352 37.862 38.460 -0.410 0.000 0.980 207 Y HN -0.062 nan 8.280 nan 0.000 0.499 208 R N -0.788 119.475 120.500 -0.395 0.000 2.127 208 R HA -0.238 4.169 4.340 0.111 0.000 0.238 208 R C 2.166 178.280 176.300 -0.309 0.000 1.134 208 R CA 1.729 57.600 56.100 -0.380 0.000 0.975 208 R CB -1.158 29.085 30.300 -0.094 0.000 0.865 208 R HN 0.557 nan 8.270 nan 0.000 0.447 209 Y N 0.484 120.569 120.300 -0.358 0.000 2.097 209 Y HA -0.297 4.320 4.550 0.111 0.000 0.282 209 Y C 1.850 177.510 175.900 -0.400 0.000 1.152 209 Y CA 1.628 59.504 58.100 -0.373 0.000 1.136 209 Y CB -0.555 37.621 38.460 -0.474 0.000 0.975 209 Y HN -0.015 nan 8.280 nan 0.000 0.498 210 Y N 0.060 120.213 120.300 -0.245 0.000 2.263 210 Y HA -0.196 4.420 4.550 0.110 0.000 0.292 210 Y C 2.740 178.455 175.900 -0.308 0.000 1.130 210 Y CA 1.473 59.427 58.100 -0.244 0.000 1.179 210 Y CB -0.539 37.875 38.460 -0.077 0.000 0.998 210 Y HN 0.277 nan 8.280 nan 0.000 0.532 211 N N 0.458 118.974 118.700 -0.305 0.000 2.188 211 N HA -0.237 4.570 4.740 0.111 0.000 0.184 211 N C 2.074 177.445 175.510 -0.233 0.000 1.018 211 N CA 1.530 54.389 53.050 -0.319 0.000 0.858 211 N CB 0.048 38.165 38.487 -0.616 0.000 0.989 211 N HN 0.541 nan 8.380 nan 0.000 0.426 212 Q N 0.669 120.301 119.800 -0.281 0.000 2.123 212 Q HA 0.037 4.443 4.340 0.111 0.000 0.199 212 Q C 2.094 177.948 176.000 -0.243 0.000 0.966 212 Q CA 1.245 56.910 55.803 -0.230 0.000 0.845 212 Q CB -1.005 27.597 28.738 -0.227 0.000 0.907 212 Q HN 0.284 nan 8.270 nan 0.000 0.439 213 V N 0.223 119.922 119.914 -0.358 0.000 3.305 213 V HA 0.269 4.455 4.120 0.111 0.000 0.269 213 V C 1.594 177.593 176.094 -0.158 0.000 1.157 213 V CA 1.695 63.798 62.300 -0.328 0.000 1.157 213 V CB -0.839 30.659 31.823 -0.542 0.000 0.772 213 V HN 1.175 nan 8.190 nan 0.000 0.498 214 G N 1.057 109.787 108.800 -0.117 0.000 2.249 214 G HA2 -0.294 3.732 3.960 0.111 0.000 0.273 214 G HA3 -0.294 3.732 3.960 0.111 0.000 0.273 214 G C 0.174 175.069 174.900 -0.008 0.000 1.036 214 G CA 0.716 45.785 45.100 -0.052 0.000 0.824 214 G HN 0.618 nan 8.290 nan 0.000 0.504 215 R N -1.049 119.469 120.500 0.029 0.000 2.668 215 R HA 0.476 4.883 4.340 0.111 0.000 0.272 215 R C -0.371 176.028 176.300 0.166 0.000 1.019 215 R CA -1.174 54.979 56.100 0.088 0.000 0.894 215 R CB 1.372 31.730 30.300 0.097 0.000 1.228 215 R HN 0.008 nan 8.270 nan 0.000 0.460 216 K N 1.652 122.114 120.400 0.103 0.000 2.126 216 K HA 0.342 4.729 4.320 0.111 0.000 0.257 216 K C -2.271 174.340 176.600 0.018 0.000 1.007 216 K CA -1.912 54.396 56.287 0.034 0.000 0.928 216 K CB 0.505 33.008 32.500 0.003 0.000 1.013 216 K HN 0.301 nan 8.250 nan 0.000 0.473 217 P HA 0.025 nan 4.420 nan 0.000 0.270 217 P C 0.472 177.813 177.300 0.067 0.000 1.223 217 P CA 0.157 63.178 63.100 -0.132 0.000 0.785 217 P CB 0.409 31.980 31.700 -0.216 0.000 0.923 218 T N -2.670 111.972 114.554 0.147 0.000 3.054 218 T HA 0.352 4.769 4.350 0.111 0.000 0.255 218 T C 0.488 175.205 174.700 0.029 0.000 1.035 218 T CA -0.075 62.073 62.100 0.080 0.000 0.941 218 T CB -0.527 68.396 68.868 0.092 0.000 1.026 218 T HN 0.322 nan 8.240 nan 0.000 0.533 219 M N 0.082 119.690 119.600 0.013 0.000 2.619 219 M HA 0.610 5.157 4.480 0.111 0.000 0.297 219 M C -1.250 174.976 176.300 -0.125 0.000 1.229 219 M CA -1.206 54.035 55.300 -0.098 0.000 0.860 219 M CB 2.091 34.563 32.600 -0.212 0.000 1.741 219 M HN -0.319 nan 8.290 nan 0.000 0.462 220 K N 1.053 121.367 120.400 -0.143 0.000 2.339 220 K HA 0.317 4.704 4.320 0.111 0.000 0.286 220 K C -1.618 174.907 176.600 -0.124 0.000 1.050 220 K CA 0.158 56.394 56.287 -0.085 0.000 0.956 220 K CB 0.653 33.118 32.500 -0.058 0.000 0.990 220 K HN 0.496 nan 8.250 nan 0.000 0.475 221 W N 1.041 122.324 121.300 -0.028 0.000 2.578 221 W HA 0.319 5.046 4.660 0.111 0.000 0.346 221 W C 0.189 176.826 176.519 0.196 0.000 1.075 221 W CA 0.020 57.419 57.345 0.089 0.000 1.233 221 W CB 1.840 31.318 29.460 0.030 0.000 1.358 221 W HN 0.686 nan 8.180 nan 0.000 0.574 222 S N 0.438 116.578 115.700 0.733 0.000 2.587 222 S HA 0.718 5.254 4.470 0.111 0.000 0.269 222 S C -1.198 173.763 174.600 0.602 0.000 1.154 222 S CA -0.903 57.691 58.200 0.656 0.000 0.824 222 S CB 1.870 65.362 63.200 0.488 0.000 1.118 222 S HN 0.441 nan 8.310 nan 0.000 0.462 223 T N 0.617 115.345 114.554 0.290 0.000 2.933 223 T HA 0.630 5.047 4.350 0.111 0.000 0.305 223 T C -1.498 173.117 174.700 -0.143 0.000 1.092 223 T CA -0.705 61.373 62.100 -0.037 0.000 1.008 223 T CB 0.864 69.425 68.868 -0.512 0.000 1.102 223 T HN 0.663 nan 8.240 nan 0.000 0.469 224 I N 5.244 125.680 120.570 -0.223 0.000 2.361 224 I HA 0.258 4.495 4.170 0.111 0.000 0.282 224 I C 1.016 177.231 176.117 0.163 0.000 1.075 224 I CA -0.504 60.687 61.300 -0.181 0.000 1.205 224 I CB 0.949 38.637 38.000 -0.519 0.000 1.406 224 I HN 0.731 nan 8.210 nan 0.000 0.481 225 D N 6.533 127.035 120.400 0.170 0.000 2.349 225 D HA -0.022 4.685 4.640 0.111 0.000 0.215 225 D C 0.554 177.121 176.300 0.444 0.000 1.016 225 D CA 0.113 54.285 54.000 0.287 0.000 0.870 225 D CB 0.577 41.478 40.800 0.169 0.000 0.917 225 D HN 0.549 nan 8.370 nan 0.000 0.524 226 R N -0.953 119.824 120.500 0.462 0.000 2.753 226 R HA 0.327 4.734 4.340 0.111 0.000 0.272 226 R C -1.730 174.921 176.300 0.584 0.000 1.034 226 R CA -1.021 55.347 56.100 0.447 0.000 0.869 226 R CB 0.211 30.692 30.300 0.303 0.000 1.264 226 R HN 0.148 nan 8.270 nan 0.000 0.481 227 W N 0.584 122.015 121.300 0.219 0.000 0.667 227 W HA 0.225 4.960 4.660 0.125 0.000 0.318 227 W C -2.637 174.012 176.519 0.216 0.000 0.864 227 W CA -1.423 56.049 57.345 0.212 0.000 1.195 227 W CB -0.325 29.271 29.460 0.226 0.000 1.170 227 W HN 0.508 nan 8.180 nan 0.000 0.511 228 P HA -0.147 nan 4.420 nan 0.000 0.220 228 P C 1.181 178.558 177.300 0.128 0.000 1.148 228 P CA 2.411 65.548 63.100 0.061 0.000 0.803 228 P CB 0.034 31.766 31.700 0.052 0.000 0.782 229 T N -5.496 109.174 114.554 0.193 0.000 3.252 229 T HA 0.060 4.477 4.350 0.111 0.000 0.286 229 T C 0.586 175.427 174.700 0.235 0.000 1.013 229 T CA -0.552 61.653 62.100 0.175 0.000 0.914 229 T CB -1.125 67.806 68.868 0.106 0.000 1.131 229 T HN 0.103 nan 8.240 nan 0.000 0.529 230 H N 3.293 122.525 119.070 0.270 0.000 3.070 230 H HA -0.043 4.578 4.556 0.109 0.000 0.313 230 H C 1.774 177.217 175.328 0.193 0.000 0.997 230 H CA 0.843 57.051 56.048 0.268 0.000 1.438 230 H CB 0.649 30.601 29.762 0.317 0.000 1.455 230 H HN 0.557 nan 8.280 nan 0.000 0.575 231 H N 5.125 124.041 119.070 -0.258 0.000 2.431 231 H HA -0.161 4.460 4.556 0.110 0.000 0.297 231 H C 1.543 176.913 175.328 0.070 0.000 1.115 231 H CA 1.545 57.539 56.048 -0.090 0.000 1.277 231 H CB -0.159 29.511 29.762 -0.152 0.000 1.372 231 H HN 0.593 nan 8.280 nan 0.000 0.516 232 L N -0.066 120.925 121.223 -0.387 0.000 2.240 232 L HA -0.058 4.349 4.340 0.111 0.000 0.211 232 L C 2.805 179.724 176.870 0.082 0.000 1.106 232 L CA 0.471 55.240 54.840 -0.118 0.000 0.793 232 L CB -0.250 41.741 42.059 -0.114 0.000 0.927 232 L HN 0.185 nan 8.230 nan 0.000 0.446 233 L N 0.169 121.541 121.223 0.249 0.000 2.027 233 L HA -0.189 4.218 4.340 0.111 0.000 0.206 233 L C 2.406 179.307 176.870 0.052 0.000 1.074 233 L CA 1.764 56.705 54.840 0.168 0.000 0.745 233 L CB -0.369 41.916 42.059 0.377 0.000 0.898 233 L HN 0.031 nan 8.230 nan 0.000 0.433 234 I N -0.144 120.536 120.570 0.184 0.000 2.163 234 I HA -0.325 3.911 4.170 0.111 0.000 0.243 234 I C 2.592 178.792 176.117 0.137 0.000 1.085 234 I CA 1.734 63.159 61.300 0.209 0.000 1.347 234 I CB -1.466 36.624 38.000 0.150 0.000 1.044 234 I HN 0.574 nan 8.210 nan 0.000 0.408 235 Q N 0.165 120.011 119.800 0.077 0.000 2.084 235 Q HA -0.214 4.193 4.340 0.111 0.000 0.202 235 Q C 2.607 178.618 176.000 0.019 0.000 0.978 235 Q CA 2.235 58.070 55.803 0.053 0.000 0.844 235 Q CB 0.009 28.773 28.738 0.043 0.000 0.898 235 Q HN 0.516 nan 8.270 nan 0.000 0.426 236 C N -0.180 119.079 119.300 -0.068 0.000 2.432 236 C HA -0.122 4.405 4.460 0.111 0.000 0.277 236 C C 2.295 177.139 174.990 -0.243 0.000 1.249 236 C CA 0.647 59.531 59.018 -0.223 0.000 1.725 236 C CB -1.255 26.248 27.740 -0.395 0.000 2.028 236 C HN 0.583 nan 8.230 nan 0.000 0.477 237 F N 1.352 121.224 119.950 -0.131 0.000 2.069 237 F HA -0.197 4.401 4.527 0.120 0.000 0.298 237 F C 2.636 178.436 175.800 0.001 0.000 1.113 237 F CA 1.267 59.218 58.000 -0.081 0.000 1.214 237 F CB -0.566 38.422 39.000 -0.019 0.000 0.978 237 F HN 0.178 nan 8.300 nan 0.000 0.474 238 A N 0.051 123.000 122.820 0.216 0.000 1.908 238 A HA -0.241 4.145 4.320 0.111 0.000 0.218 238 A C 1.829 179.483 177.584 0.117 0.000 1.181 238 A CA 2.224 54.341 52.037 0.132 0.000 0.627 238 A CB -0.871 18.180 19.000 0.084 0.000 0.818 238 A HN 0.300 nan 8.150 nan 0.000 0.445 239 D N -0.996 119.476 120.400 0.121 0.000 2.104 239 D HA -0.140 4.567 4.640 0.111 0.000 0.194 239 D C 1.749 178.174 176.300 0.208 0.000 0.994 239 D CA 1.593 55.678 54.000 0.143 0.000 0.830 239 D CB -0.492 40.402 40.800 0.157 0.000 0.959 239 D HN 0.588 nan 8.370 nan 0.000 0.452 240 H N -0.038 119.054 119.070 0.035 0.000 2.423 240 H HA 0.076 4.700 4.556 0.112 0.000 0.297 240 H C 2.217 177.568 175.328 0.038 0.000 1.075 240 H CA 0.452 56.520 56.048 0.033 0.000 1.342 240 H CB -0.278 29.508 29.762 0.040 0.000 1.395 240 H HN 0.186 nan 8.280 nan 0.000 0.530 241 I N -0.244 120.429 120.570 0.171 0.000 2.202 241 I HA -0.228 4.009 4.170 0.111 0.000 0.242 241 I C 1.986 178.129 176.117 0.044 0.000 1.091 241 I CA 0.881 62.228 61.300 0.079 0.000 1.368 241 I CB -0.202 37.821 38.000 0.040 0.000 1.058 241 I HN 0.163 nan 8.210 nan 0.000 0.410 242 L N 1.081 122.327 121.223 0.040 0.000 2.046 242 L HA -0.237 4.170 4.340 0.111 0.000 0.208 242 L C 2.675 179.525 176.870 -0.033 0.000 1.077 242 L CA 1.691 56.534 54.840 0.006 0.000 0.747 242 L CB -0.682 41.384 42.059 0.012 0.000 0.896 242 L HN 0.339 nan 8.230 nan 0.000 0.432 243 K N -0.247 120.124 120.400 -0.049 0.000 2.211 243 K HA -0.205 4.182 4.320 0.111 0.000 0.203 243 K C 1.873 178.300 176.600 -0.288 0.000 1.050 243 K CA 1.403 57.590 56.287 -0.168 0.000 0.945 243 K CB -0.120 32.298 32.500 -0.136 0.000 0.732 243 K HN 0.060 nan 8.250 nan 0.000 0.451 244 E N 1.452 121.617 120.200 -0.059 0.000 2.152 244 E HA 0.010 4.427 4.350 0.111 0.000 0.192 244 E C 1.894 178.605 176.600 0.185 0.000 0.983 244 E CA 0.694 57.146 56.400 0.086 0.000 0.818 244 E CB -0.139 29.654 29.700 0.155 0.000 0.758 244 E HN 0.342 nan 8.360 nan 0.000 0.467 245 L N 0.616 121.924 121.223 0.141 0.000 2.131 245 L HA -0.167 4.240 4.340 0.111 0.000 0.210 245 L C 1.457 178.422 176.870 0.157 0.000 1.092 245 L CA 1.095 56.044 54.840 0.182 0.000 0.759 245 L CB -0.251 41.810 42.059 0.003 0.000 0.903 245 L HN 0.106 nan 8.230 nan 0.000 0.435 246 D N -1.288 119.096 120.400 -0.028 0.000 2.264 246 D HA -0.138 4.569 4.640 0.111 0.000 0.208 246 D C 1.936 178.207 176.300 -0.049 0.000 0.966 246 D CA 0.945 54.892 54.000 -0.088 0.000 0.864 246 D CB -0.042 40.630 40.800 -0.213 0.000 0.933 246 D HN 0.356 nan 8.370 nan 0.000 0.499 247 H N -1.078 118.047 119.070 0.092 0.000 2.548 247 H HA 0.098 4.720 4.556 0.111 0.000 0.268 247 H C 0.429 175.740 175.328 -0.028 0.000 0.975 247 H CA -0.036 56.011 56.048 -0.002 0.000 1.195 247 H CB -0.168 29.543 29.762 -0.085 0.000 1.397 247 H HN 0.119 nan 8.280 nan 0.000 0.572 248 F N 1.334 121.329 119.950 0.075 0.000 2.406 248 F HA 0.243 4.836 4.527 0.111 0.000 0.327 248 F C -1.529 174.287 175.800 0.027 0.000 1.153 248 F CA -2.268 55.755 58.000 0.039 0.000 1.218 248 F CB 0.188 39.196 39.000 0.014 0.000 1.215 248 F HN -0.120 nan 8.300 nan 0.000 0.570 249 P HA 0.026 nan 4.420 nan 0.000 0.268 249 P C 0.339 177.710 177.300 0.118 0.000 1.204 249 P CA -0.024 63.151 63.100 0.125 0.000 0.768 249 P CB 0.512 32.270 31.700 0.097 0.000 0.842 250 L N 2.835 124.104 121.223 0.076 0.000 2.043 250 L HA -0.244 4.162 4.340 0.111 0.000 0.212 250 L C 1.863 178.755 176.870 0.037 0.000 1.075 250 L CA 2.002 56.873 54.840 0.052 0.000 0.752 250 L CB -1.553 40.527 42.059 0.035 0.000 0.891 250 L HN 0.399 nan 8.230 nan 0.000 0.432 251 E N 0.068 120.290 120.200 0.037 0.000 2.333 251 E HA -0.122 4.294 4.350 0.111 0.000 0.198 251 E C 2.094 178.705 176.600 0.019 0.000 1.007 251 E CA 1.484 57.899 56.400 0.024 0.000 0.845 251 E CB -0.498 29.216 29.700 0.024 0.000 0.766 251 E HN 0.595 nan 8.360 nan 0.000 0.507 252 K N 0.921 121.341 120.400 0.033 0.000 2.374 252 K HA 0.244 4.631 4.320 0.111 0.000 0.202 252 K C 1.677 178.243 176.600 -0.057 0.000 1.040 252 K CA 0.273 56.567 56.287 0.010 0.000 1.085 252 K CB -0.256 32.280 32.500 0.061 0.000 0.873 252 K HN 0.024 nan 8.250 nan 0.000 0.539 253 R N 0.773 121.247 120.500 -0.044 0.000 2.112 253 R HA -0.145 4.262 4.340 0.111 0.000 0.242 253 R C 1.856 178.067 176.300 -0.147 0.000 1.137 253 R CA 2.390 58.421 56.100 -0.116 0.000 0.944 253 R CB -0.388 29.885 30.300 -0.044 0.000 0.857 253 R HN 0.428 nan 8.270 nan 0.000 0.435 254 S N 0.254 115.905 115.700 -0.083 0.000 2.423 254 S HA -0.135 4.401 4.470 0.111 0.000 0.231 254 S C 1.532 176.084 174.600 -0.080 0.000 1.014 254 S CA 1.331 59.490 58.200 -0.069 0.000 0.965 254 S CB -0.099 63.080 63.200 -0.036 0.000 0.785 254 S HN 0.416 nan 8.310 nan 0.000 0.495 255 E N 1.597 121.743 120.200 -0.090 0.000 2.358 255 E HA 0.020 4.437 4.350 0.111 0.000 0.195 255 E C 0.194 176.717 176.600 -0.129 0.000 1.010 255 E CA 0.065 56.416 56.400 -0.083 0.000 0.856 255 E CB -0.168 29.499 29.700 -0.054 0.000 0.795 255 E HN 0.139 nan 8.360 nan 0.000 0.504 256 V N 2.127 121.902 119.914 -0.232 0.000 2.694 256 V HA 0.020 4.207 4.120 0.111 0.000 0.306 256 V C 0.461 176.429 176.094 -0.209 0.000 1.054 256 V CA 0.335 62.427 62.300 -0.347 0.000 1.161 256 V CB 0.657 32.048 31.823 -0.721 0.000 0.916 256 V HN 0.241 nan 8.190 nan 0.000 0.490 257 V N 4.492 124.313 119.914 -0.155 0.000 2.513 257 V HA 0.651 4.838 4.120 0.111 0.000 0.299 257 V C -0.371 175.668 176.094 -0.092 0.000 1.035 257 V CA -0.796 61.452 62.300 -0.086 0.000 0.889 257 V CB 1.608 33.400 31.823 -0.053 0.000 0.988 257 V HN 0.611 nan 8.190 nan 0.000 0.440 258 I N 5.239 125.769 120.570 -0.067 0.000 2.331 258 I HA 0.401 4.638 4.170 0.111 0.000 0.292 258 I C -0.342 175.704 176.117 -0.119 0.000 0.998 258 I CA -0.322 60.886 61.300 -0.154 0.000 1.267 258 I CB 1.426 39.270 38.000 -0.260 0.000 1.386 258 I HN 0.464 nan 8.210 nan 0.000 0.476 259 L N 7.084 128.199 121.223 -0.180 0.000 2.301 259 L HA 0.425 4.832 4.340 0.111 0.000 0.278 259 L C -0.709 176.044 176.870 -0.196 0.000 1.022 259 L CA -0.493 54.284 54.840 -0.104 0.000 0.854 259 L CB 0.615 42.632 42.059 -0.070 0.000 1.226 259 L HN 0.428 nan 8.230 nan 0.000 0.429 260 F N 1.622 121.507 119.950 -0.107 0.000 2.467 260 F HA 0.190 4.794 4.527 0.130 0.000 0.362 260 F C 0.925 176.579 175.800 -0.244 0.000 1.090 260 F CA 0.451 58.333 58.000 -0.198 0.000 1.202 260 F CB 1.362 40.203 39.000 -0.265 0.000 1.113 260 F HN 0.318 nan 8.300 nan 0.000 0.541 261 S N 2.705 118.371 115.700 -0.057 0.000 2.502 261 S HA 0.884 5.420 4.470 0.111 0.000 0.304 261 S C -0.832 173.745 174.600 -0.038 0.000 1.097 261 S CA -0.454 57.694 58.200 -0.087 0.000 1.045 261 S CB 0.916 64.108 63.200 -0.013 0.000 1.019 261 S HN 0.813 nan 8.310 nan 0.000 0.481 262 A N 3.396 126.188 122.820 -0.046 0.000 2.498 262 A HA 0.605 4.991 4.320 0.111 0.000 0.298 262 A C -0.759 177.116 177.584 0.485 0.000 1.075 262 A CA -0.658 51.502 52.037 0.206 0.000 0.714 262 A CB 0.805 19.869 19.000 0.108 0.000 1.299 262 A HN 0.933 nan 8.150 nan 0.000 0.407 263 H N 1.341 120.701 119.070 0.483 0.000 3.034 263 H HA 0.171 4.790 4.556 0.106 0.000 0.324 263 H C 0.794 176.507 175.328 0.642 0.000 1.015 263 H CA 1.541 57.858 56.048 0.449 0.000 1.429 263 H CB 0.919 30.877 29.762 0.326 0.000 1.429 263 H HN 0.697 nan 8.280 nan 0.000 0.585 264 S N 3.556 119.668 115.700 0.687 0.000 2.617 264 S HA 0.455 4.991 4.470 0.111 0.000 0.259 264 S C -0.118 174.897 174.600 0.692 0.000 1.301 264 S CA -0.692 57.938 58.200 0.716 0.000 0.984 264 S CB 0.415 63.982 63.200 0.613 0.000 0.954 264 S HN 0.581 nan 8.310 nan 0.000 0.572 265 L N 1.767 123.185 121.223 0.325 0.000 2.393 265 L HA 0.494 4.901 4.340 0.111 0.000 0.260 265 L C -2.546 174.069 176.870 -0.426 0.000 1.002 265 L CA -2.482 52.295 54.840 -0.105 0.000 0.818 265 L CB 2.380 44.343 42.059 -0.160 0.000 1.369 265 L HN 0.480 nan 8.230 nan 0.000 0.412 266 P HA 0.146 nan 4.420 nan 0.000 0.271 266 P C 0.474 177.506 177.300 -0.447 0.000 1.218 266 P CA -0.442 62.013 63.100 -1.075 0.000 0.780 266 P CB 0.529 31.619 31.700 -1.018 0.000 0.901 267 M N 1.413 120.849 119.600 -0.274 0.000 2.279 267 M HA -0.119 4.428 4.480 0.111 0.000 0.264 267 M C 1.787 178.001 176.300 -0.144 0.000 1.062 267 M CA 1.778 56.987 55.300 -0.153 0.000 1.099 267 M CB -1.841 30.714 32.600 -0.075 0.000 1.394 267 M HN 0.414 nan 8.290 nan 0.000 0.426 268 S N -0.502 115.098 115.700 -0.168 0.000 2.399 268 S HA -0.076 4.461 4.470 0.111 0.000 0.231 268 S C 1.988 176.512 174.600 -0.126 0.000 1.022 268 S CA 1.310 59.434 58.200 -0.127 0.000 0.983 268 S CB -0.943 62.181 63.200 -0.126 0.000 0.803 268 S HN 0.290 nan 8.310 nan 0.000 0.480 269 V N 1.429 121.238 119.914 -0.174 0.000 2.407 269 V HA -0.059 4.128 4.120 0.111 0.000 0.245 269 V C 2.655 178.685 176.094 -0.108 0.000 1.041 269 V CA 1.281 63.492 62.300 -0.149 0.000 1.040 269 V CB -0.647 31.052 31.823 -0.207 0.000 0.671 269 V HN 0.430 nan 8.190 nan 0.000 0.455 270 V N 0.886 120.727 119.914 -0.122 0.000 2.287 270 V HA -0.252 3.935 4.120 0.111 0.000 0.248 270 V C 2.228 178.288 176.094 -0.056 0.000 1.053 270 V CA 2.166 64.415 62.300 -0.085 0.000 1.027 270 V CB -0.845 30.909 31.823 -0.114 0.000 0.646 270 V HN 0.575 nan 8.190 nan 0.000 0.447 271 N N 0.610 119.273 118.700 -0.062 0.000 2.520 271 N HA -0.139 4.668 4.740 0.111 0.000 0.185 271 N C 1.786 177.278 175.510 -0.031 0.000 1.068 271 N CA 1.072 54.097 53.050 -0.042 0.000 0.911 271 N CB -0.330 38.131 38.487 -0.042 0.000 0.961 271 N HN 0.700 nan 8.380 nan 0.000 0.446 272 R N -0.779 119.700 120.500 -0.034 0.000 2.297 272 R HA 0.235 4.642 4.340 0.111 0.000 0.197 272 R C 0.860 177.156 176.300 -0.007 0.000 0.943 272 R CA 0.870 56.957 56.100 -0.021 0.000 1.038 272 R CB 0.181 30.465 30.300 -0.026 0.000 0.957 272 R HN -0.013 nan 8.270 nan 0.000 0.484 273 G N 0.617 109.415 108.800 -0.003 0.000 2.164 273 G HA2 -0.216 3.811 3.960 0.111 0.000 0.154 273 G HA3 -0.216 3.811 3.960 0.111 0.000 0.154 273 G C -0.697 174.225 174.900 0.037 0.000 1.014 273 G CA -0.129 44.980 45.100 0.014 0.000 0.683 273 G HN 0.413 nan 8.290 nan 0.000 0.500 274 D N 0.976 121.397 120.400 0.035 0.000 2.531 274 D HA 0.168 4.874 4.640 0.111 0.000 0.239 274 D C -0.484 175.890 176.300 0.123 0.000 1.144 274 D CA -0.540 53.506 54.000 0.077 0.000 0.869 274 D CB 1.319 42.139 40.800 0.034 0.000 1.160 274 D HN 0.148 nan 8.370 nan 0.000 0.484 275 P HA -0.109 nan 4.420 nan 0.000 0.226 275 P C 1.054 178.491 177.300 0.228 0.000 1.153 275 P CA 0.518 63.731 63.100 0.187 0.000 0.777 275 P CB -0.001 31.828 31.700 0.215 0.000 0.794 276 Y N 2.088 122.454 120.300 0.110 0.000 2.014 276 Y HA -0.229 4.406 4.550 0.141 0.000 0.272 276 Y C -0.728 175.257 175.900 0.142 0.000 1.164 276 Y CA 2.524 60.690 58.100 0.110 0.000 1.114 276 Y CB -1.955 36.543 38.460 0.063 0.000 0.961 276 Y HN 0.064 nan 8.280 nan 0.000 0.489 277 P HA -0.241 nan 4.420 nan 0.000 0.215 277 P C 1.578 178.930 177.300 0.086 0.000 1.157 277 P CA 2.384 65.506 63.100 0.037 0.000 0.874 277 P CB -0.235 31.435 31.700 -0.051 0.000 0.790 278 Q N 0.218 120.057 119.800 0.065 0.000 2.124 278 Q HA -0.210 4.197 4.340 0.111 0.000 0.202 278 Q C 1.927 177.947 176.000 0.033 0.000 0.977 278 Q CA 1.757 57.594 55.803 0.056 0.000 0.850 278 Q CB -0.367 28.402 28.738 0.053 0.000 0.901 278 Q HN 0.378 nan 8.270 nan 0.000 0.429 279 E N -0.549 119.669 120.200 0.029 0.000 2.072 279 E HA -0.099 4.318 4.350 0.111 0.000 0.190 279 E C 2.158 178.727 176.600 -0.052 0.000 0.982 279 E CA 1.092 57.499 56.400 0.013 0.000 0.803 279 E CB 0.150 29.888 29.700 0.063 0.000 0.755 279 E HN 0.144 nan 8.360 nan 0.000 0.453 280 V N 1.218 121.057 119.914 -0.124 0.000 2.343 280 V HA -0.251 3.936 4.120 0.111 0.000 0.247 280 V C 2.269 178.263 176.094 -0.167 0.000 1.051 280 V CA 1.814 63.999 62.300 -0.191 0.000 1.036 280 V CB -0.409 31.245 31.823 -0.281 0.000 0.654 280 V HN 0.195 nan 8.190 nan 0.000 0.451 281 S N 0.135 115.794 115.700 -0.068 0.000 2.382 281 S HA -0.175 4.362 4.470 0.111 0.000 0.228 281 S C 2.197 176.730 174.600 -0.112 0.000 1.027 281 S CA 1.391 59.550 58.200 -0.070 0.000 0.991 281 S CB -0.446 62.776 63.200 0.037 0.000 0.823 281 S HN 0.667 nan 8.310 nan 0.000 0.469 282 A N 1.263 124.039 122.820 -0.073 0.000 1.898 282 A HA -0.092 4.295 4.320 0.111 0.000 0.216 282 A C 2.323 179.842 177.584 -0.107 0.000 1.181 282 A CA 1.939 53.940 52.037 -0.060 0.000 0.620 282 A CB -1.263 17.730 19.000 -0.013 0.000 0.819 282 A HN 0.471 nan 8.150 nan 0.000 0.442 283 T N -0.215 114.259 114.554 -0.135 0.000 2.708 283 T HA -0.131 4.285 4.350 0.111 0.000 0.266 283 T C 1.893 176.396 174.700 -0.330 0.000 1.037 283 T CA 1.595 63.599 62.100 -0.159 0.000 1.146 283 T CB -0.510 68.264 68.868 -0.156 0.000 0.865 283 T HN 0.146 nan 8.240 nan 0.000 0.435 284 V N 1.399 121.006 119.914 -0.512 0.000 2.255 284 V HA -0.238 3.949 4.120 0.111 0.000 0.247 284 V C 2.695 178.345 176.094 -0.740 0.000 1.051 284 V CA 1.955 63.687 62.300 -0.947 0.000 1.018 284 V CB -0.710 30.516 31.823 -0.994 0.000 0.641 284 V HN 0.362 nan 8.190 nan 0.000 0.445 285 Q N 0.028 119.579 119.800 -0.415 0.000 2.096 285 Q HA -0.191 4.216 4.340 0.111 0.000 0.204 285 Q C 2.258 178.129 176.000 -0.215 0.000 0.982 285 Q CA 1.748 57.404 55.803 -0.244 0.000 0.850 285 Q CB -0.259 28.434 28.738 -0.075 0.000 0.901 285 Q HN 0.456 nan 8.270 nan 0.000 0.422 286 K N -0.667 119.631 120.400 -0.169 0.000 2.057 286 K HA -0.095 4.292 4.320 0.111 0.000 0.207 286 K C 2.034 178.556 176.600 -0.130 0.000 1.049 286 K CA 1.381 57.606 56.287 -0.103 0.000 0.931 286 K CB -0.352 32.127 32.500 -0.035 0.000 0.714 286 K HN 0.153 nan 8.250 nan 0.000 0.440 287 V N 1.544 121.351 119.914 -0.178 0.000 2.358 287 V HA -0.245 3.942 4.120 0.111 0.000 0.246 287 V C 2.425 178.410 176.094 -0.183 0.000 1.047 287 V CA 1.403 63.632 62.300 -0.118 0.000 1.035 287 V CB -0.333 31.433 31.823 -0.094 0.000 0.658 287 V HN 0.283 nan 8.190 nan 0.000 0.452 288 M N -0.619 118.772 119.600 -0.348 0.000 2.175 288 M HA -0.129 4.418 4.480 0.111 0.000 0.264 288 M C 2.118 177.982 176.300 -0.726 0.000 1.063 288 M CA 1.444 56.465 55.300 -0.464 0.000 1.119 288 M CB -1.173 31.081 32.600 -0.575 0.000 1.377 288 M HN 0.443 nan 8.290 nan 0.000 0.415 289 E N -0.398 119.457 120.200 -0.576 0.000 2.072 289 E HA -0.196 4.220 4.350 0.111 0.000 0.191 289 E C 2.182 178.628 176.600 -0.257 0.000 0.985 289 E CA 0.875 56.995 56.400 -0.467 0.000 0.801 289 E CB -0.110 29.505 29.700 -0.142 0.000 0.750 289 E HN 0.402 nan 8.360 nan 0.000 0.452 290 R N 0.700 121.099 120.500 -0.168 0.000 2.115 290 R HA -0.066 4.341 4.340 0.111 0.000 0.230 290 R C 1.949 178.202 176.300 -0.078 0.000 1.111 290 R CA 0.769 56.823 56.100 -0.077 0.000 0.976 290 R CB -0.004 30.281 30.300 -0.026 0.000 0.870 290 R HN 0.146 nan 8.270 nan 0.000 0.445 291 L N 0.907 122.055 121.223 -0.125 0.000 2.599 291 L HA 0.074 4.481 4.340 0.111 0.000 0.230 291 L C -0.035 176.783 176.870 -0.087 0.000 1.141 291 L CA 0.432 55.222 54.840 -0.084 0.000 0.877 291 L CB -0.160 41.858 42.059 -0.068 0.000 1.009 291 L HN 0.269 nan 8.230 nan 0.000 0.447 292 E N -1.024 119.091 120.200 -0.142 0.000 2.440 292 E HA -0.295 4.122 4.350 0.111 0.000 0.246 292 E C -0.631 176.028 176.600 0.098 0.000 1.165 292 E CA 0.331 56.717 56.400 -0.024 0.000 0.726 292 E CB -1.692 28.035 29.700 0.045 0.000 1.271 292 E HN 0.461 nan 8.360 nan 0.000 0.397 293 Y N -3.569 116.766 120.300 0.059 0.000 3.225 293 Y HA -0.391 4.221 4.550 0.103 0.000 0.211 293 Y C 2.114 178.053 175.900 0.065 0.000 1.223 293 Y CA 0.603 58.755 58.100 0.087 0.000 1.284 293 Y CB -2.819 35.694 38.460 0.089 0.000 1.367 293 Y HN 0.676 nan 8.280 nan 0.000 0.566 294 C N -2.531 116.836 119.300 0.112 0.000 2.419 294 C HA 0.013 4.540 4.460 0.111 0.000 0.281 294 C C 1.045 176.072 174.990 0.061 0.000 1.336 294 C CA 0.842 59.902 59.018 0.070 0.000 1.770 294 C CB -0.860 26.895 27.740 0.025 0.000 1.929 294 C HN 0.635 nan 8.230 nan 0.000 0.509 295 N N 0.252 119.003 118.700 0.083 0.000 2.284 295 N HA 0.632 5.439 4.740 0.111 0.000 0.289 295 N C -2.943 172.654 175.510 0.145 0.000 1.179 295 N CA -1.039 52.047 53.050 0.060 0.000 0.774 295 N CB 1.659 40.137 38.487 -0.014 0.000 1.548 295 N HN 0.172 nan 8.380 nan 0.000 0.473 296 P HA 0.217 nan 4.420 nan 0.000 0.276 296 P C -1.533 175.857 177.300 0.151 0.000 1.244 296 P CA -0.002 63.153 63.100 0.091 0.000 0.801 296 P CB 0.697 32.395 31.700 -0.004 0.000 1.006 297 Y N -1.466 118.884 120.300 0.083 0.000 2.728 297 Y HA 0.859 5.464 4.550 0.092 0.000 0.330 297 Y C -1.118 174.841 175.900 0.099 0.000 1.234 297 Y CA -1.422 56.742 58.100 0.108 0.000 1.070 297 Y CB 1.163 39.796 38.460 0.288 0.000 1.300 297 Y HN 0.336 nan 8.280 nan 0.000 0.467 298 R N 1.209 121.894 120.500 0.309 0.000 2.594 298 R HA 0.557 4.964 4.340 0.111 0.000 0.265 298 R C -2.545 173.929 176.300 0.289 0.000 1.070 298 R CA -0.785 55.418 56.100 0.171 0.000 0.909 298 R CB 1.824 32.144 30.300 0.033 0.000 1.243 298 R HN 0.934 nan 8.270 nan 0.000 0.455 299 L N 5.254 126.582 121.223 0.174 0.000 2.257 299 L HA 0.702 5.108 4.340 0.111 0.000 0.290 299 L C -0.822 175.889 176.870 -0.265 0.000 1.044 299 L CA -0.424 54.381 54.840 -0.058 0.000 0.810 299 L CB 1.160 43.127 42.059 -0.153 0.000 1.193 299 L HN 0.499 nan 8.230 nan 0.000 0.425 300 V N 1.767 121.441 119.914 -0.399 0.000 3.113 300 V HA 0.774 4.960 4.120 0.111 0.000 0.316 300 V C -1.308 174.393 176.094 -0.654 0.000 1.125 300 V CA -0.870 61.205 62.300 -0.375 0.000 1.026 300 V CB 1.674 33.441 31.823 -0.093 0.000 1.080 300 V HN 0.784 nan 8.190 nan 0.000 0.444 301 W N 0.706 122.056 121.300 0.083 0.000 2.785 301 W HA 0.788 5.448 4.660 0.000 0.000 0.333 301 W C -0.171 176.383 176.519 0.059 0.000 1.062 301 W CA -0.410 57.003 57.345 0.113 0.000 1.233 301 W CB 1.509 31.071 29.460 0.170 0.000 1.413 301 W HN 0.921 nan 8.180 nan 0.000 0.489 302 Q N -0.142 119.803 119.800 0.241 0.000 2.486 302 Q HA 0.740 5.147 4.340 0.111 0.000 0.274 302 Q C 0.224 176.159 176.000 -0.109 0.000 1.076 302 Q CA -0.674 55.186 55.803 0.095 0.000 0.872 302 Q CB 1.689 30.506 28.738 0.131 0.000 1.383 302 Q HN 0.504 nan 8.270 nan 0.000 0.478 303 S N -1.583 114.005 115.700 -0.186 0.000 3.228 303 S HA -0.198 4.339 4.470 0.111 0.000 0.282 303 S C 0.012 174.280 174.600 -0.553 0.000 1.286 303 S CA 1.362 59.324 58.200 -0.398 0.000 1.066 303 S CB -1.713 60.978 63.200 -0.849 0.000 1.277 303 S HN 0.734 nan 8.310 nan 0.000 0.661 304 K N 1.808 121.820 120.400 -0.647 0.000 2.436 304 K HA 0.360 4.747 4.320 0.111 0.000 0.275 304 K C 0.124 176.159 176.600 -0.942 0.000 0.999 304 K CA 0.406 55.857 56.287 -1.393 0.000 0.980 304 K CB 0.535 32.414 32.500 -1.034 0.000 0.919 304 K HN 0.376 nan 8.250 nan 0.000 0.484 305 V N -0.340 118.971 119.914 -1.005 0.000 3.049 305 V HA 0.853 5.040 4.120 0.111 0.000 0.309 305 V C -0.086 175.968 176.094 -0.066 0.000 1.148 305 V CA -0.074 62.040 62.300 -0.311 0.000 0.990 305 V CB 0.876 32.655 31.823 -0.073 0.000 1.039 305 V HN 1.187 nan 8.190 nan 0.000 0.430 306 G N 3.199 112.005 108.800 0.010 0.000 2.756 306 G HA2 0.010 4.037 3.960 0.111 0.000 0.678 306 G HA3 0.010 4.037 3.960 0.111 0.000 0.678 306 G C -1.759 173.194 174.900 0.089 0.000 1.349 306 G CA -0.022 45.141 45.100 0.105 0.000 0.847 306 G HN 1.121 nan 8.290 nan 0.000 0.548 307 P HA 0.245 nan 4.420 nan 0.000 0.261 307 P C 0.605 177.987 177.300 0.136 0.000 1.268 307 P CA 0.140 63.295 63.100 0.092 0.000 0.833 307 P CB 0.242 31.980 31.700 0.064 0.000 1.231 308 M N 0.928 120.661 119.600 0.221 0.000 2.202 308 M HA 0.347 4.894 4.480 0.111 0.000 0.316 308 M C -2.332 174.165 176.300 0.330 0.000 1.138 308 M CA -2.579 52.853 55.300 0.219 0.000 1.151 308 M CB -0.649 32.054 32.600 0.172 0.000 1.422 308 M HN -0.250 nan 8.290 nan 0.000 0.471 309 P HA 0.165 nan 4.420 nan 0.000 0.276 309 P C -1.343 176.113 177.300 0.260 0.000 1.235 309 P CA 0.069 63.294 63.100 0.210 0.000 0.772 309 P CB 0.433 32.186 31.700 0.087 0.000 0.871 310 W N 2.284 123.578 121.300 -0.011 0.000 2.929 310 W HA 0.473 5.195 4.660 0.103 0.000 0.345 310 W C -0.560 175.921 176.519 -0.063 0.000 1.151 310 W CA -0.777 56.553 57.345 -0.026 0.000 1.111 310 W CB 0.538 30.001 29.460 0.005 0.000 1.449 310 W HN 0.140 nan 8.180 nan 0.000 0.572 311 L N 2.537 123.821 121.223 0.102 0.000 2.410 311 L HA 0.599 5.006 4.340 0.111 0.000 0.273 311 L C 0.245 177.078 176.870 -0.062 0.000 1.144 311 L CA 0.717 55.475 54.840 -0.138 0.000 0.863 311 L CB -0.458 41.294 42.059 -0.511 0.000 1.140 311 L HN 0.450 nan 8.230 nan 0.000 0.463 312 G N 4.915 113.744 108.800 0.047 0.000 3.016 312 G HA2 0.659 4.686 3.960 0.111 0.000 0.270 312 G HA3 0.659 4.686 3.960 0.111 0.000 0.270 312 G C -2.818 172.305 174.900 0.372 0.000 1.352 312 G CA -1.103 44.136 45.100 0.231 0.000 1.060 312 G HN 0.609 nan 8.290 nan 0.000 0.538 313 P HA 0.128 nan 4.420 nan 0.000 0.272 313 P C -0.760 176.684 177.300 0.239 0.000 1.223 313 P CA -0.006 63.224 63.100 0.217 0.000 0.784 313 P CB 0.875 32.652 31.700 0.128 0.000 0.923 314 Q N 0.170 120.039 119.800 0.115 0.000 2.293 314 Q HA 0.129 4.536 4.340 0.111 0.000 0.251 314 Q C 1.342 177.323 176.000 -0.032 0.000 0.930 314 Q CA -0.128 55.710 55.803 0.058 0.000 0.893 314 Q CB 0.445 29.173 28.738 -0.017 0.000 1.215 314 Q HN 0.415 nan 8.270 nan 0.000 0.425 315 T N 1.630 116.147 114.554 -0.062 0.000 2.684 315 T HA -0.198 4.219 4.350 0.111 0.000 0.267 315 T C 1.259 175.735 174.700 -0.374 0.000 1.036 315 T CA 1.834 63.837 62.100 -0.160 0.000 1.148 315 T CB -0.220 68.595 68.868 -0.087 0.000 0.863 315 T HN 0.785 nan 8.240 nan 0.000 0.436 316 D N 1.773 121.799 120.400 -0.623 0.000 2.097 316 D HA -0.150 4.557 4.640 0.111 0.000 0.195 316 D C 1.846 177.940 176.300 -0.344 0.000 0.989 316 D CA 1.233 54.772 54.000 -0.769 0.000 0.827 316 D CB -0.661 39.643 40.800 -0.826 0.000 0.966 316 D HN 0.449 nan 8.370 nan 0.000 0.456 317 E N 0.346 120.418 120.200 -0.213 0.000 2.110 317 E HA -0.091 4.325 4.350 0.111 0.000 0.193 317 E C 2.208 178.748 176.600 -0.100 0.000 0.988 317 E CA 1.125 57.453 56.400 -0.121 0.000 0.804 317 E CB -0.059 29.599 29.700 -0.070 0.000 0.745 317 E HN 0.234 nan 8.360 nan 0.000 0.458 318 S N 0.904 116.542 115.700 -0.104 0.000 2.383 318 S HA -0.088 4.449 4.470 0.111 0.000 0.227 318 S C 2.041 176.592 174.600 -0.083 0.000 1.026 318 S CA 0.655 58.811 58.200 -0.073 0.000 0.981 318 S CB -0.102 63.063 63.200 -0.059 0.000 0.818 318 S HN 0.197 nan 8.310 nan 0.000 0.472 319 I N 1.463 121.959 120.570 -0.123 0.000 2.179 319 I HA -0.213 4.024 4.170 0.111 0.000 0.242 319 I C 2.541 178.612 176.117 -0.076 0.000 1.088 319 I CA 1.258 62.498 61.300 -0.100 0.000 1.357 319 I CB -0.259 37.659 38.000 -0.136 0.000 1.051 319 I HN 0.246 nan 8.210 nan 0.000 0.409 320 K N 1.140 121.486 120.400 -0.090 0.000 2.057 320 K HA -0.141 4.245 4.320 0.111 0.000 0.207 320 K C 2.124 178.696 176.600 -0.046 0.000 1.049 320 K CA 1.589 57.838 56.287 -0.063 0.000 0.931 320 K CB -0.370 32.090 32.500 -0.067 0.000 0.714 320 K HN 0.349 nan 8.250 nan 0.000 0.440 321 G N 1.445 110.216 108.800 -0.048 0.000 2.418 321 G HA2 -0.226 3.801 3.960 0.111 0.000 0.217 321 G HA3 -0.226 3.801 3.960 0.111 0.000 0.217 321 G C 1.500 176.383 174.900 -0.029 0.000 1.158 321 G CA 0.798 45.877 45.100 -0.034 0.000 0.771 321 G HN 0.217 nan 8.290 nan 0.000 0.545 322 L N 0.016 121.219 121.223 -0.032 0.000 2.017 322 L HA -0.140 4.266 4.340 0.111 0.000 0.208 322 L C 3.112 179.969 176.870 -0.021 0.000 1.073 322 L CA 1.023 55.847 54.840 -0.027 0.000 0.745 322 L CB -0.601 41.441 42.059 -0.028 0.000 0.894 322 L HN 0.258 nan 8.230 nan 0.000 0.432 323 C N -0.011 119.276 119.300 -0.021 0.000 2.413 323 C HA -0.157 4.370 4.460 0.111 0.000 0.276 323 C C 2.597 177.578 174.990 -0.014 0.000 1.236 323 C CA 0.730 59.739 59.018 -0.015 0.000 1.735 323 C CB -0.864 26.867 27.740 -0.015 0.000 2.031 323 C HN 0.511 nan 8.230 nan 0.000 0.474 324 E N 0.049 120.239 120.200 -0.018 0.000 2.265 324 E HA -0.152 4.265 4.350 0.111 0.000 0.196 324 E C 1.671 178.263 176.600 -0.014 0.000 0.996 324 E CA 0.745 57.136 56.400 -0.015 0.000 0.832 324 E CB -0.148 29.542 29.700 -0.017 0.000 0.756 324 E HN 0.644 nan 8.360 nan 0.000 0.491 325 R N -0.519 119.972 120.500 -0.015 0.000 2.466 325 R HA 0.139 4.545 4.340 0.111 0.000 0.279 325 R C 0.831 177.122 176.300 -0.014 0.000 0.976 325 R CA 0.391 56.482 56.100 -0.015 0.000 1.081 325 R CB 0.812 31.102 30.300 -0.017 0.000 1.215 325 R HN 0.199 nan 8.270 nan 0.000 0.546 326 G N 1.471 110.264 108.800 -0.012 0.000 2.179 326 G HA2 -0.261 3.766 3.960 0.111 0.000 0.260 326 G HA3 -0.261 3.766 3.960 0.111 0.000 0.260 326 G C -0.029 174.865 174.900 -0.011 0.000 0.977 326 G CA -0.284 44.810 45.100 -0.010 0.000 0.641 326 G HN 0.131 nan 8.290 nan 0.000 0.533 327 R N 0.582 121.074 120.500 -0.013 0.000 2.565 327 R HA 0.414 4.821 4.340 0.111 0.000 0.286 327 R C 0.695 176.991 176.300 -0.006 0.000 1.256 327 R CA -0.439 55.652 56.100 -0.015 0.000 1.238 327 R CB 0.439 30.726 30.300 -0.023 0.000 1.153 327 R HN 0.423 nan 8.270 nan 0.000 0.553 328 K N 0.967 121.369 120.400 0.004 0.000 2.437 328 K HA 0.170 4.556 4.320 0.111 0.000 0.205 328 K C -0.443 176.188 176.600 0.052 0.000 1.026 328 K CA -0.009 56.290 56.287 0.020 0.000 1.153 328 K CB 0.341 32.851 32.500 0.018 0.000 0.863 328 K HN 0.266 nan 8.250 nan 0.000 0.502 329 N N 1.423 120.152 118.700 0.049 0.000 2.573 329 N HA 0.332 5.139 4.740 0.111 0.000 0.262 329 N C -1.334 174.208 175.510 0.054 0.000 1.029 329 N CA -0.300 52.816 53.050 0.110 0.000 0.882 329 N CB 1.268 39.779 38.487 0.041 0.000 1.204 329 N HN -0.011 nan 8.380 nan 0.000 0.519 330 I N 1.508 122.175 120.570 0.163 0.000 2.474 330 I HA 0.417 4.654 4.170 0.111 0.000 0.294 330 I C -1.069 175.192 176.117 0.240 0.000 1.005 330 I CA -1.141 60.219 61.300 0.101 0.000 1.113 330 I CB 1.870 39.902 38.000 0.053 0.000 1.289 330 I HN 0.208 nan 8.210 nan 0.000 0.436 331 L N 7.407 128.693 121.223 0.106 0.000 2.319 331 L HA 0.531 4.938 4.340 0.111 0.000 0.281 331 L C -1.052 175.807 176.870 -0.019 0.000 1.005 331 L CA -0.200 54.729 54.840 0.149 0.000 0.828 331 L CB 1.089 43.188 42.059 0.068 0.000 1.227 331 L HN 0.438 nan 8.230 nan 0.000 0.415 332 L N 5.905 127.127 121.223 -0.000 0.000 2.305 332 L HA 0.539 4.946 4.340 0.111 0.000 0.281 332 L C -0.599 176.216 176.870 -0.093 0.000 1.085 332 L CA -0.728 54.080 54.840 -0.053 0.000 0.813 332 L CB 1.478 43.536 42.059 -0.001 0.000 1.157 332 L HN 0.353 nan 8.230 nan 0.000 0.436 333 V N 4.348 124.154 119.914 -0.180 0.000 2.385 333 V HA 0.259 4.446 4.120 0.111 0.000 0.277 333 V C -2.311 173.726 176.094 -0.096 0.000 1.012 333 V CA -1.633 60.554 62.300 -0.189 0.000 0.832 333 V CB 1.511 33.051 31.823 -0.472 0.000 1.028 333 V HN 0.594 nan 8.190 nan 0.000 0.436 334 P HA 0.195 nan 4.420 nan 0.000 0.266 334 P C 0.310 177.609 177.300 -0.001 0.000 1.215 334 P CA 0.259 63.402 63.100 0.071 0.000 0.763 334 P CB 0.866 32.665 31.700 0.166 0.000 0.806 335 I N 3.422 123.955 120.570 -0.062 0.000 4.154 335 I HA 0.273 4.509 4.170 0.111 0.000 0.334 335 I C 1.044 177.094 176.117 -0.112 0.000 1.371 335 I CA 0.274 61.376 61.300 -0.330 0.000 1.110 335 I CB 0.173 38.001 38.000 -0.287 0.000 1.085 335 I HN 0.277 nan 8.210 nan 0.000 0.398 336 A N -0.396 122.509 122.820 0.142 0.000 2.589 336 A HA 0.464 4.850 4.320 0.111 0.000 0.283 336 A C -0.184 177.659 177.584 0.432 0.000 1.187 336 A CA -0.160 52.040 52.037 0.272 0.000 0.957 336 A CB -0.169 19.061 19.000 0.382 0.000 1.175 336 A HN 0.189 nan 8.150 nan 0.000 0.532 337 F N -0.988 119.059 119.950 0.162 0.000 2.631 337 F HA 0.431 5.021 4.527 0.106 0.000 0.308 337 F C 0.998 176.773 175.800 -0.040 0.000 1.097 337 F CA 0.163 58.180 58.000 0.029 0.000 0.952 337 F CB 1.902 40.909 39.000 0.011 0.000 1.307 337 F HN -0.031 nan 8.300 nan 0.000 0.450 338 T N -1.633 112.562 114.554 -0.599 0.000 3.044 338 T HA 0.471 4.887 4.350 0.111 0.000 0.260 338 T C -0.069 174.299 174.700 -0.554 0.000 1.019 338 T CA 0.071 61.801 62.100 -0.617 0.000 0.921 338 T CB -0.152 68.254 68.868 -0.770 0.000 1.053 338 T HN 0.319 nan 8.240 nan 0.000 0.533 339 S N 0.687 116.193 115.700 -0.323 0.000 2.651 339 S HA 0.507 5.044 4.470 0.111 0.000 0.279 339 S C -1.441 173.245 174.600 0.142 0.000 1.148 339 S CA -0.964 57.118 58.200 -0.196 0.000 0.837 339 S CB 1.665 64.830 63.200 -0.059 0.000 1.138 339 S HN 0.236 nan 8.310 nan 0.000 0.478 340 D N 2.040 122.499 120.400 0.099 0.000 2.362 340 D HA 0.452 5.159 4.640 0.111 0.000 0.242 340 D C -0.014 176.594 176.300 0.512 0.000 1.132 340 D CA 0.678 54.875 54.000 0.328 0.000 0.907 340 D CB 0.516 41.488 40.800 0.287 0.000 1.195 340 D HN 0.721 nan 8.370 nan 0.000 0.429 341 H N -1.013 118.153 119.070 0.159 0.000 2.888 341 H HA 0.078 4.699 4.556 0.109 0.000 0.267 341 H C 0.706 176.041 175.328 0.012 0.000 1.482 341 H CA -0.695 55.411 56.048 0.096 0.000 1.165 341 H CB -0.315 29.451 29.762 0.007 0.000 1.866 341 H HN 0.246 nan 8.280 nan 0.000 0.599 342 I N 1.311 121.796 120.570 -0.143 0.000 2.248 342 I HA -0.235 4.001 4.170 0.111 0.000 0.248 342 I C 2.159 178.065 176.117 -0.352 0.000 1.107 342 I CA 1.781 62.905 61.300 -0.294 0.000 1.373 342 I CB -0.589 37.195 38.000 -0.360 0.000 1.055 342 I HN 0.681 nan 8.210 nan 0.000 0.418 343 E N -0.707 119.081 120.200 -0.686 0.000 2.118 343 E HA -0.246 4.171 4.350 0.111 0.000 0.195 343 E C 2.085 178.494 176.600 -0.318 0.000 0.992 343 E CA 2.061 58.153 56.400 -0.514 0.000 0.804 343 E CB -0.194 29.131 29.700 -0.626 0.000 0.741 343 E HN 0.730 nan 8.360 nan 0.000 0.458 344 T N -1.033 113.358 114.554 -0.272 0.000 2.925 344 T HA 0.036 4.453 4.350 0.111 0.000 0.245 344 T C 2.056 176.710 174.700 -0.077 0.000 1.025 344 T CA 0.129 62.181 62.100 -0.081 0.000 1.149 344 T CB -0.475 68.430 68.868 0.062 0.000 0.866 344 T HN 0.018 nan 8.240 nan 0.000 0.437 345 L N -0.947 120.253 121.223 -0.040 0.000 2.131 345 L HA 0.051 4.458 4.340 0.111 0.000 0.210 345 L C 2.516 179.360 176.870 -0.043 0.000 1.092 345 L CA 1.570 56.401 54.840 -0.014 0.000 0.759 345 L CB -0.455 41.628 42.059 0.041 0.000 0.903 345 L HN 0.293 nan 8.230 nan 0.000 0.435 346 Y N -0.124 120.049 120.300 -0.211 0.000 2.453 346 Y HA -0.020 4.596 4.550 0.110 0.000 0.273 346 Y C 2.575 178.291 175.900 -0.306 0.000 1.130 346 Y CA 0.837 58.790 58.100 -0.245 0.000 1.271 346 Y CB -0.072 38.210 38.460 -0.297 0.000 1.253 346 Y HN -0.027 nan 8.280 nan 0.000 0.512 347 E N 0.401 120.370 120.200 -0.385 0.000 2.033 347 E HA -0.229 4.188 4.350 0.111 0.000 0.199 347 E C 2.075 178.158 176.600 -0.862 0.000 1.011 347 E CA 2.272 58.270 56.400 -0.670 0.000 0.815 347 E CB -0.368 29.065 29.700 -0.445 0.000 0.755 347 E HN 0.532 nan 8.360 nan 0.000 0.451 348 L N 0.534 121.484 121.223 -0.454 0.000 2.023 348 L HA -0.156 4.250 4.340 0.111 0.000 0.205 348 L C 2.311 179.066 176.870 -0.192 0.000 1.073 348 L CA 1.024 55.725 54.840 -0.231 0.000 0.745 348 L CB -0.421 41.602 42.059 -0.060 0.000 0.900 348 L HN 0.119 nan 8.230 nan 0.000 0.435 349 D N 0.141 120.425 120.400 -0.194 0.000 2.117 349 D HA -0.095 4.612 4.640 0.111 0.000 0.198 349 D C 2.211 178.395 176.300 -0.194 0.000 0.982 349 D CA 1.371 55.281 54.000 -0.150 0.000 0.828 349 D CB 0.153 40.889 40.800 -0.107 0.000 0.967 349 D HN 0.311 nan 8.370 nan 0.000 0.464 350 I N 0.070 120.444 120.570 -0.327 0.000 2.681 350 I HA -0.037 4.200 4.170 0.111 0.000 0.247 350 I C 2.346 178.228 176.117 -0.392 0.000 1.091 350 I CA 0.141 61.232 61.300 -0.349 0.000 1.442 350 I CB -0.095 37.646 38.000 -0.432 0.000 1.219 350 I HN -0.151 nan 8.210 nan 0.000 0.451 351 E N 0.579 120.386 120.200 -0.655 0.000 2.033 351 E HA -0.240 4.176 4.350 0.111 0.000 0.199 351 E C 2.179 178.683 176.600 -0.161 0.000 1.011 351 E CA 2.007 58.097 56.400 -0.516 0.000 0.815 351 E CB 0.020 29.232 29.700 -0.812 0.000 0.755 351 E HN 0.399 nan 8.360 nan 0.000 0.451 352 Y N -0.460 119.725 120.300 -0.193 0.000 2.262 352 Y HA 0.092 4.708 4.550 0.110 0.000 0.295 352 Y C 2.604 178.442 175.900 -0.104 0.000 1.121 352 Y CA 0.437 58.461 58.100 -0.127 0.000 1.144 352 Y CB -0.617 37.778 38.460 -0.109 0.000 1.043 352 Y HN -0.043 nan 8.280 nan 0.000 0.528 353 S N -0.182 115.541 115.700 0.039 0.000 2.377 353 S HA -0.125 4.411 4.470 0.111 0.000 0.223 353 S C 1.861 176.442 174.600 -0.032 0.000 1.030 353 S CA 1.101 59.298 58.200 -0.004 0.000 0.970 353 S CB -0.171 63.011 63.200 -0.031 0.000 0.830 353 S HN 0.483 nan 8.310 nan 0.000 0.473 354 Q N 0.125 119.888 119.800 -0.062 0.000 2.089 354 Q HA 0.054 4.461 4.340 0.111 0.000 0.195 354 Q C 2.219 178.192 176.000 -0.045 0.000 0.963 354 Q CA 1.057 56.823 55.803 -0.060 0.000 0.834 354 Q CB -0.107 28.582 28.738 -0.081 0.000 0.906 354 Q HN 0.334 nan 8.270 nan 0.000 0.452 355 V N 0.666 120.550 119.914 -0.050 0.000 2.326 355 V HA -0.167 4.020 4.120 0.111 0.000 0.237 355 V C 2.094 178.184 176.094 -0.008 0.000 1.044 355 V CA 0.957 63.238 62.300 -0.031 0.000 1.035 355 V CB -0.678 31.121 31.823 -0.041 0.000 0.675 355 V HN 0.237 nan 8.190 nan 0.000 0.470 356 L N 1.234 122.467 121.223 0.017 0.000 1.971 356 L HA -0.170 4.237 4.340 0.111 0.000 0.215 356 L C 2.475 179.346 176.870 0.001 0.000 1.072 356 L CA 2.666 57.518 54.840 0.020 0.000 0.758 356 L CB -1.077 41.015 42.059 0.055 0.000 0.889 356 L HN 0.269 nan 8.230 nan 0.000 0.433 357 A N -0.546 122.278 122.820 0.006 0.000 1.917 357 A HA -0.269 4.118 4.320 0.111 0.000 0.219 357 A C 2.574 180.154 177.584 -0.008 0.000 1.182 357 A CA 3.175 55.210 52.037 -0.003 0.000 0.633 357 A CB -1.178 17.823 19.000 0.002 0.000 0.819 357 A HN 0.518 nan 8.150 nan 0.000 0.448 358 K N -1.240 119.154 120.400 -0.010 0.000 2.032 358 K HA -0.094 4.292 4.320 0.111 0.000 0.209 358 K C 2.162 178.756 176.600 -0.010 0.000 1.048 358 K CA 2.495 58.774 56.287 -0.012 0.000 0.927 358 K CB -1.775 30.715 32.500 -0.016 0.000 0.712 358 K HN 0.866 nan 8.250 nan 0.000 0.441 359 E N -0.236 119.958 120.200 -0.010 0.000 2.204 359 E HA -0.110 4.306 4.350 0.111 0.000 0.195 359 E C 2.039 178.632 176.600 -0.011 0.000 0.990 359 E CA 1.440 57.834 56.400 -0.010 0.000 0.821 359 E CB -1.264 28.431 29.700 -0.009 0.000 0.750 359 E HN 0.726 nan 8.360 nan 0.000 0.477 360 C N -0.768 118.525 119.300 -0.012 0.000 2.696 360 C HA 0.549 5.076 4.460 0.111 0.000 0.264 360 C C 2.038 177.022 174.990 -0.010 0.000 1.288 360 C CA 0.082 59.092 59.018 -0.014 0.000 1.717 360 C CB -0.567 27.161 27.740 -0.019 0.000 1.893 360 C HN 0.999 nan 8.230 nan 0.000 0.577 361 G N 1.179 109.974 108.800 -0.007 0.000 2.182 361 G HA2 -0.196 3.831 3.960 0.111 0.000 0.248 361 G HA3 -0.196 3.831 3.960 0.111 0.000 0.248 361 G C 0.170 175.070 174.900 -0.000 0.000 1.042 361 G CA 0.420 45.517 45.100 -0.004 0.000 0.775 361 G HN 0.536 nan 8.290 nan 0.000 0.501 362 V N -0.491 119.424 119.914 0.001 0.000 2.999 362 V HA 0.313 4.500 4.120 0.111 0.000 0.307 362 V C 1.470 177.573 176.094 0.015 0.000 1.084 362 V CA 1.396 63.702 62.300 0.010 0.000 1.155 362 V CB 1.047 32.878 31.823 0.012 0.000 0.975 362 V HN 0.545 nan 8.190 nan 0.000 0.490 363 E N 3.327 123.546 120.200 0.031 0.000 2.099 363 E HA 0.133 4.550 4.350 0.111 0.000 0.191 363 E C -0.158 176.468 176.600 0.042 0.000 0.962 363 E CA 0.683 57.104 56.400 0.035 0.000 0.826 363 E CB 0.260 29.988 29.700 0.046 0.000 0.788 363 E HN 0.825 nan 8.360 nan 0.000 0.461 364 N N 0.084 118.834 118.700 0.083 0.000 2.478 364 N HA 0.381 5.188 4.740 0.111 0.000 0.291 364 N C -1.616 173.970 175.510 0.125 0.000 1.090 364 N CA -0.255 52.836 53.050 0.069 0.000 0.911 364 N CB 2.688 41.261 38.487 0.144 0.000 1.546 364 N HN -0.033 nan 8.380 nan 0.000 0.500 365 I N 1.607 122.174 120.570 -0.005 0.000 2.478 365 I HA 0.528 4.765 4.170 0.111 0.000 0.287 365 I C -1.173 174.890 176.117 -0.089 0.000 1.042 365 I CA -0.411 60.909 61.300 0.034 0.000 1.067 365 I CB 0.801 38.818 38.000 0.029 0.000 1.233 365 I HN 0.439 nan 8.210 nan 0.000 0.431 366 R N 5.621 126.081 120.500 -0.066 0.000 2.912 366 R HA 0.641 5.048 4.340 0.111 0.000 0.262 366 R C -1.115 175.186 176.300 0.001 0.000 1.057 366 R CA -1.137 54.882 56.100 -0.134 0.000 0.981 366 R CB 2.376 32.459 30.300 -0.363 0.000 1.201 366 R HN 0.517 nan 8.270 nan 0.000 0.484 367 R N 0.520 121.014 120.500 -0.010 0.000 2.532 367 R HA 0.476 4.883 4.340 0.111 0.000 0.297 367 R C -1.080 175.241 176.300 0.035 0.000 0.984 367 R CA -0.424 55.686 56.100 0.016 0.000 0.884 367 R CB 1.916 32.218 30.300 0.003 0.000 1.182 367 R HN 0.798 nan 8.270 nan 0.000 0.442 368 A N 3.295 126.146 122.820 0.052 0.000 2.531 368 A HA 0.022 4.408 4.320 0.111 0.000 0.236 368 A C 0.100 177.743 177.584 0.098 0.000 1.062 368 A CA 0.021 52.110 52.037 0.088 0.000 0.760 368 A CB 0.203 19.266 19.000 0.105 0.000 0.995 368 A HN 0.878 nan 8.150 nan 0.000 0.501 369 E N 2.245 122.494 120.200 0.082 0.000 2.413 369 E HA 0.171 4.588 4.350 0.111 0.000 0.263 369 E C -0.099 176.624 176.600 0.206 0.000 1.015 369 E CA -0.111 56.324 56.400 0.059 0.000 0.916 369 E CB 0.415 30.042 29.700 -0.121 0.000 0.947 369 E HN 0.653 nan 8.360 nan 0.000 0.440 370 S N 3.681 119.417 115.700 0.060 0.000 2.584 370 S HA 0.050 4.586 4.470 0.111 0.000 0.270 370 S C 1.519 176.034 174.600 -0.142 0.000 1.346 370 S CA -0.610 57.574 58.200 -0.026 0.000 1.018 370 S CB 0.627 63.770 63.200 -0.095 0.000 0.899 370 S HN 0.525 nan 8.310 nan 0.000 0.542 371 L N 1.540 122.523 121.223 -0.400 0.000 2.079 371 L HA -0.222 4.185 4.340 0.111 0.000 0.210 371 L C 1.460 178.030 176.870 -0.499 0.000 1.081 371 L CA 0.831 55.295 54.840 -0.627 0.000 0.752 371 L CB -1.002 40.347 42.059 -1.183 0.000 0.896 371 L HN 0.642 nan 8.230 nan 0.000 0.433 372 N N 0.089 118.384 118.700 -0.676 0.000 1.167 372 N HA -0.287 4.520 4.740 0.111 0.000 0.140 372 N C 1.176 176.452 175.510 -0.390 0.000 0.473 372 N CA 2.234 54.697 53.050 -0.978 0.000 0.991 372 N CB -1.492 35.818 38.487 -1.962 0.000 1.437 372 N HN 0.389 nan 8.380 nan 0.000 0.473 373 G N 0.744 109.348 108.800 -0.326 0.000 3.088 373 G HA2 0.021 4.047 3.960 0.111 0.000 0.212 373 G HA3 0.021 4.047 3.960 0.111 0.000 0.212 373 G C 0.358 175.312 174.900 0.091 0.000 1.173 373 G CA 0.141 45.318 45.100 0.127 0.000 0.779 373 G HN 0.649 nan 8.290 nan 0.000 0.540 374 N N 1.026 119.753 118.700 0.045 0.000 2.365 374 N HA 0.061 4.868 4.740 0.111 0.000 0.265 374 N C -1.202 174.364 175.510 0.094 0.000 1.288 374 N CA -1.008 52.094 53.050 0.087 0.000 0.869 374 N CB 1.447 39.987 38.487 0.087 0.000 1.071 374 N HN -0.094 nan 8.380 nan 0.000 0.480 375 P HA -0.176 nan 4.420 nan 0.000 0.216 375 P C 1.274 178.584 177.300 0.018 0.000 1.150 375 P CA 0.592 63.714 63.100 0.036 0.000 0.837 375 P CB 0.172 31.890 31.700 0.031 0.000 0.786 376 L N -1.687 119.558 121.223 0.035 0.000 2.191 376 L HA -0.079 4.328 4.340 0.111 0.000 0.212 376 L C 2.112 178.992 176.870 0.017 0.000 1.103 376 L CA 1.527 56.378 54.840 0.018 0.000 0.769 376 L CB -1.207 40.868 42.059 0.027 0.000 0.908 376 L HN -0.101 nan 8.230 nan 0.000 0.438 377 F N -1.112 118.761 119.950 -0.127 0.000 2.206 377 F HA -0.157 4.436 4.527 0.110 0.000 0.298 377 F C 2.339 178.044 175.800 -0.158 0.000 1.090 377 F CA 1.232 59.131 58.000 -0.169 0.000 1.323 377 F CB 0.026 38.902 39.000 -0.207 0.000 1.028 377 F HN 0.028 nan 8.300 nan 0.000 0.492 378 S N 0.294 115.845 115.700 -0.248 0.000 2.399 378 S HA -0.202 4.335 4.470 0.111 0.000 0.231 378 S C 1.803 176.223 174.600 -0.300 0.000 1.022 378 S CA 1.350 59.354 58.200 -0.326 0.000 0.983 378 S CB -0.272 62.835 63.200 -0.156 0.000 0.803 378 S HN 0.223 nan 8.310 nan 0.000 0.480 379 K N 2.430 122.708 120.400 -0.203 0.000 2.057 379 K HA 0.148 4.535 4.320 0.111 0.000 0.206 379 K C 1.990 178.461 176.600 -0.216 0.000 1.050 379 K CA 1.340 57.533 56.287 -0.155 0.000 0.935 379 K CB -0.802 31.653 32.500 -0.076 0.000 0.715 379 K HN 0.195 nan 8.250 nan 0.000 0.439 380 A N 0.965 123.612 122.820 -0.288 0.000 1.883 380 A HA -0.134 4.253 4.320 0.111 0.000 0.217 380 A C 2.252 179.474 177.584 -0.604 0.000 1.186 380 A CA 1.785 53.566 52.037 -0.425 0.000 0.624 380 A CB -0.819 17.983 19.000 -0.330 0.000 0.822 380 A HN 0.323 nan 8.150 nan 0.000 0.444 381 L N -0.874 119.966 121.223 -0.639 0.000 2.012 381 L HA -0.240 4.167 4.340 0.111 0.000 0.210 381 L C 3.145 179.838 176.870 -0.294 0.000 1.073 381 L CA 1.292 55.839 54.840 -0.488 0.000 0.748 381 L CB -0.686 41.043 42.059 -0.550 0.000 0.891 381 L HN 0.459 nan 8.230 nan 0.000 0.431 382 A N -0.107 122.551 122.820 -0.270 0.000 1.902 382 A HA -0.299 4.088 4.320 0.111 0.000 0.217 382 A C 1.959 179.452 177.584 -0.152 0.000 1.181 382 A CA 2.181 54.096 52.037 -0.205 0.000 0.623 382 A CB -0.712 18.175 19.000 -0.187 0.000 0.818 382 A HN 0.467 nan 8.150 nan 0.000 0.443 383 D N -0.405 119.916 120.400 -0.131 0.000 2.117 383 D HA -0.117 4.590 4.640 0.111 0.000 0.197 383 D C 1.822 178.096 176.300 -0.043 0.000 0.987 383 D CA 1.183 55.184 54.000 0.000 0.000 0.829 383 D CB -0.170 40.690 40.800 0.100 0.000 0.961 383 D HN 0.421 nan 8.370 nan 0.000 0.460 384 L N -0.482 120.582 121.223 -0.265 0.000 2.017 384 L HA -0.144 4.263 4.340 0.111 0.000 0.208 384 L C 2.526 179.192 176.870 -0.341 0.000 1.073 384 L CA 0.623 55.257 54.840 -0.344 0.000 0.745 384 L CB -0.291 41.365 42.059 -0.672 0.000 0.894 384 L HN 0.051 nan 8.230 nan 0.000 0.432 385 V N -0.992 118.681 119.914 -0.402 0.000 2.358 385 V HA -0.342 3.845 4.120 0.111 0.000 0.246 385 V C 2.364 178.446 176.094 -0.020 0.000 1.047 385 V CA 1.946 64.072 62.300 -0.290 0.000 1.035 385 V CB -0.771 30.898 31.823 -0.257 0.000 0.658 385 V HN 0.541 nan 8.190 nan 0.000 0.452 386 H N 0.081 119.076 119.070 -0.125 0.000 2.293 386 H HA -0.162 4.461 4.556 0.111 0.000 0.300 386 H C 2.522 177.834 175.328 -0.027 0.000 1.082 386 H CA 1.603 57.613 56.048 -0.063 0.000 1.308 386 H CB 0.237 29.960 29.762 -0.065 0.000 1.375 386 H HN 0.424 nan 8.280 nan 0.000 0.495 387 S N -0.241 115.440 115.700 -0.032 0.000 2.383 387 S HA -0.221 4.315 4.470 0.111 0.000 0.229 387 S C 2.003 176.587 174.600 -0.027 0.000 1.030 387 S CA 1.207 59.355 58.200 -0.086 0.000 1.002 387 S CB -0.551 62.641 63.200 -0.014 0.000 0.829 387 S HN 0.581 nan 8.310 nan 0.000 0.467 388 H N 1.191 120.206 119.070 -0.093 0.000 2.319 388 H HA -0.026 4.597 4.556 0.111 0.000 0.299 388 H C 2.041 177.342 175.328 -0.045 0.000 1.092 388 H CA 1.652 57.650 56.048 -0.083 0.000 1.302 388 H CB -0.253 29.419 29.762 -0.150 0.000 1.373 388 H HN 0.361 nan 8.280 nan 0.000 0.497 389 I N 0.873 121.423 120.570 -0.034 0.000 2.179 389 I HA -0.286 3.951 4.170 0.111 0.000 0.242 389 I C 2.747 178.821 176.117 -0.073 0.000 1.088 389 I CA 1.253 62.523 61.300 -0.050 0.000 1.357 389 I CB -0.317 37.737 38.000 0.090 0.000 1.051 389 I HN 0.347 nan 8.210 nan 0.000 0.409 390 Q N 0.199 119.963 119.800 -0.060 0.000 2.224 390 Q HA -0.163 4.244 4.340 0.111 0.000 0.203 390 Q C 2.310 178.256 176.000 -0.091 0.000 0.970 390 Q CA 1.845 57.600 55.803 -0.080 0.000 0.865 390 Q CB -0.110 28.540 28.738 -0.148 0.000 0.922 390 Q HN 0.598 nan 8.270 nan 0.000 0.445 391 S N -0.136 115.499 115.700 -0.109 0.000 2.496 391 S HA -0.059 4.478 4.470 0.111 0.000 0.224 391 S C 0.815 175.347 174.600 -0.113 0.000 0.996 391 S CA 0.631 58.773 58.200 -0.096 0.000 0.927 391 S CB 0.065 63.217 63.200 -0.079 0.000 0.774 391 S HN 0.459 nan 8.310 nan 0.000 0.524 392 N N 1.468 120.069 118.700 -0.165 0.000 2.782 392 N HA -0.210 4.597 4.740 0.111 0.000 0.251 392 N C -0.285 175.120 175.510 -0.174 0.000 1.101 392 N CA 1.045 53.999 53.050 -0.160 0.000 0.764 392 N CB -1.701 36.734 38.487 -0.086 0.000 1.122 392 N HN 0.906 nan 8.380 nan 0.000 0.561 393 E N 0.569 120.623 120.200 -0.243 0.000 2.414 393 E HA -0.037 4.379 4.350 0.111 0.000 0.263 393 E C 0.934 177.481 176.600 -0.088 0.000 1.000 393 E CA 0.053 56.371 56.400 -0.136 0.000 0.914 393 E CB 0.372 30.040 29.700 -0.054 0.000 0.948 393 E HN 0.467 nan 8.360 nan 0.000 0.444 394 L N 3.527 124.787 121.223 0.061 0.000 2.298 394 L HA 0.145 4.552 4.340 0.111 0.000 0.209 394 L C 0.689 177.711 176.870 0.254 0.000 1.084 394 L CA 0.348 55.293 54.840 0.174 0.000 0.816 394 L CB 0.102 42.250 42.059 0.147 0.000 0.967 394 L HN 0.793 nan 8.230 nan 0.000 0.460 395 C N -4.054 115.350 119.300 0.173 0.000 3.216 395 C HA 0.458 4.984 4.460 0.111 0.000 0.346 395 C C 0.222 175.263 174.990 0.084 0.000 1.384 395 C CA -1.173 57.913 59.018 0.113 0.000 1.208 395 C CB 0.809 28.586 27.740 0.061 0.000 1.483 395 C HN 0.243 nan 8.230 nan 0.000 0.453 396 S N 0.598 116.329 115.700 0.052 0.000 2.600 396 S HA 0.328 4.865 4.470 0.111 0.000 0.265 396 S C 0.828 175.437 174.600 0.016 0.000 1.325 396 S CA 0.503 58.728 58.200 0.042 0.000 1.002 396 S CB 1.042 64.261 63.200 0.031 0.000 0.921 396 S HN 1.155 nan 8.310 nan 0.000 0.554 397 K N 0.551 120.961 120.400 0.016 0.000 2.148 397 K HA -0.051 4.336 4.320 0.111 0.000 0.204 397 K C 2.138 178.727 176.600 -0.018 0.000 1.050 397 K CA 1.425 57.716 56.287 0.006 0.000 0.942 397 K CB -0.431 32.076 32.500 0.011 0.000 0.724 397 K HN 0.607 nan 8.250 nan 0.000 0.446 398 Q N 0.086 119.865 119.800 -0.035 0.000 2.135 398 Q HA -0.139 4.268 4.340 0.111 0.000 0.204 398 Q C 1.941 177.856 176.000 -0.141 0.000 0.981 398 Q CA 1.099 56.854 55.803 -0.080 0.000 0.856 398 Q CB -0.368 28.314 28.738 -0.094 0.000 0.902 398 Q HN 0.298 nan 8.270 nan 0.000 0.425 399 L N 1.116 122.247 121.223 -0.153 0.000 2.265 399 L HA -0.111 4.296 4.340 0.111 0.000 0.215 399 L C 2.136 178.967 176.870 -0.065 0.000 1.117 399 L CA 1.940 56.677 54.840 -0.171 0.000 0.782 399 L CB -0.650 41.339 42.059 -0.117 0.000 0.914 399 L HN 0.306 nan 8.230 nan 0.000 0.441 400 T N -3.167 111.368 114.554 -0.031 0.000 3.163 400 T HA -0.005 4.412 4.350 0.111 0.000 0.260 400 T C 0.526 175.220 174.700 -0.010 0.000 1.156 400 T CA 0.080 62.178 62.100 -0.002 0.000 1.072 400 T CB -0.318 68.555 68.868 0.009 0.000 0.937 400 T HN 0.071 nan 8.240 nan 0.000 0.528 401 L N 1.950 123.155 121.223 -0.030 0.000 2.353 401 L HA 0.602 5.009 4.340 0.111 0.000 0.270 401 L C -0.403 176.452 176.870 -0.025 0.000 1.003 401 L CA -0.619 54.209 54.840 -0.021 0.000 0.862 401 L CB 1.439 43.486 42.059 -0.020 0.000 1.221 401 L HN 0.030 nan 8.230 nan 0.000 0.430 402 S N 2.343 118.040 115.700 -0.006 0.000 2.608 402 S HA 0.287 4.824 4.470 0.111 0.000 0.261 402 S C 0.033 174.640 174.600 0.012 0.000 1.314 402 S CA -0.568 57.637 58.200 0.008 0.000 0.992 402 S CB 0.485 63.694 63.200 0.016 0.000 0.935 402 S HN 0.776 nan 8.310 nan 0.000 0.564 403 C N 3.036 122.352 119.300 0.027 0.000 2.611 403 C HA 0.108 4.635 4.460 0.111 0.000 0.416 403 C C -0.720 174.278 174.990 0.013 0.000 1.366 403 C CA -0.841 58.192 59.018 0.024 0.000 1.761 403 C CB -0.609 27.149 27.740 0.029 0.000 2.619 403 C HN 0.705 nan 8.230 nan 0.000 0.606 404 P HA -0.081 nan 4.420 nan 0.000 0.218 404 P C 0.592 177.894 177.300 0.003 0.000 1.146 404 P CA 1.410 64.513 63.100 0.005 0.000 0.813 404 P CB 0.078 31.781 31.700 0.005 0.000 0.778 405 L N -2.066 119.158 121.223 0.002 0.000 3.110 405 L HA 0.217 4.624 4.340 0.111 0.000 0.266 405 L C 0.433 177.301 176.870 -0.002 0.000 1.257 405 L CA -0.729 54.109 54.840 -0.002 0.000 1.038 405 L CB -0.009 42.046 42.059 -0.007 0.000 1.395 405 L HN -0.037 nan 8.230 nan 0.000 0.566 406 C N 1.150 120.452 119.300 0.004 0.000 2.642 406 C HA 0.197 4.724 4.460 0.111 0.000 0.420 406 C C 1.798 176.789 174.990 0.002 0.000 1.349 406 C CA -0.010 59.011 59.018 0.005 0.000 1.821 406 C CB 0.347 28.095 27.740 0.014 0.000 2.637 406 C HN 0.453 nan 8.230 nan 0.000 0.605 407 V N 3.254 123.168 119.914 -0.000 0.000 3.253 407 V HA 0.337 4.523 4.120 0.111 0.000 0.320 407 V C 0.453 176.548 176.094 0.003 0.000 1.442 407 V CA 0.077 62.377 62.300 -0.000 0.000 1.097 407 V CB -0.891 30.930 31.823 -0.004 0.000 1.008 407 V HN 0.855 nan 8.190 nan 0.000 0.463 408 N N 3.145 121.848 118.700 0.005 0.000 2.485 408 N HA 0.401 5.208 4.740 0.111 0.000 0.243 408 N C -1.265 174.250 175.510 0.008 0.000 0.987 408 N CA -1.919 51.136 53.050 0.009 0.000 0.940 408 N CB 2.207 40.702 38.487 0.012 0.000 1.122 408 N HN 0.168 nan 8.380 nan 0.000 0.509 409 P HA -0.103 nan 4.420 nan 0.000 0.225 409 P C 1.065 178.355 177.300 -0.017 0.000 1.148 409 P CA 0.675 63.776 63.100 0.001 0.000 0.779 409 P CB 0.560 32.267 31.700 0.012 0.000 0.780 410 V N -0.219 119.692 119.914 -0.004 0.000 2.667 410 V HA -0.176 4.010 4.120 0.111 0.000 0.252 410 V C 2.846 178.889 176.094 -0.085 0.000 1.065 410 V CA 1.428 63.706 62.300 -0.036 0.000 1.083 410 V CB -1.541 30.316 31.823 0.057 0.000 0.692 410 V HN 0.186 nan 8.190 nan 0.000 0.468 411 C N -0.128 119.159 119.300 -0.023 0.000 2.413 411 C HA -0.183 4.344 4.460 0.111 0.000 0.276 411 C C 2.916 177.895 174.990 -0.019 0.000 1.236 411 C CA 1.519 60.539 59.018 0.005 0.000 1.735 411 C CB -1.089 26.671 27.740 0.032 0.000 2.031 411 C HN 0.567 nan 8.230 nan 0.000 0.474 412 R N 0.806 121.282 120.500 -0.040 0.000 2.075 412 R HA -0.115 4.292 4.340 0.111 0.000 0.232 412 R C 2.175 178.418 176.300 -0.096 0.000 1.126 412 R CA 1.330 57.406 56.100 -0.041 0.000 0.963 412 R CB -0.183 30.098 30.300 -0.031 0.000 0.858 412 R HN 0.504 nan 8.270 nan 0.000 0.435 413 E N -0.143 119.923 120.200 -0.222 0.000 2.077 413 E HA -0.145 4.271 4.350 0.111 0.000 0.193 413 E C 1.953 178.255 176.600 -0.497 0.000 0.989 413 E CA 1.796 57.915 56.400 -0.468 0.000 0.800 413 E CB -0.430 28.716 29.700 -0.923 0.000 0.746 413 E HN 0.362 nan 8.360 nan 0.000 0.452 414 T N 1.543 115.869 114.554 -0.381 0.000 2.746 414 T HA -0.150 4.267 4.350 0.111 0.000 0.267 414 T C 1.902 176.746 174.700 0.240 0.000 1.039 414 T CA 1.589 63.664 62.100 -0.041 0.000 1.142 414 T CB -0.069 68.852 68.868 0.088 0.000 0.866 414 T HN 0.170 nan 8.240 nan 0.000 0.444 415 K N 0.976 121.467 120.400 0.152 0.000 2.009 415 K HA -0.120 4.267 4.320 0.111 0.000 0.210 415 K C 2.514 179.232 176.600 0.195 0.000 1.049 415 K CA 1.692 58.094 56.287 0.192 0.000 0.929 415 K CB -0.258 32.294 32.500 0.088 0.000 0.714 415 K HN 0.161 nan 8.250 nan 0.000 0.440 416 S N 0.533 116.291 115.700 0.096 0.000 2.399 416 S HA -0.146 4.391 4.470 0.111 0.000 0.231 416 S C 1.481 176.130 174.600 0.082 0.000 1.022 416 S CA 1.247 59.488 58.200 0.069 0.000 0.983 416 S CB -0.457 62.757 63.200 0.022 0.000 0.803 416 S HN 0.417 nan 8.310 nan 0.000 0.480 417 F N 1.492 121.408 119.950 -0.058 0.000 2.120 417 F HA -0.164 4.429 4.527 0.110 0.000 0.300 417 F C 1.594 177.254 175.800 -0.233 0.000 1.095 417 F CA 1.468 59.372 58.000 -0.160 0.000 1.249 417 F CB -0.375 38.478 39.000 -0.244 0.000 0.995 417 F HN 0.169 nan 8.300 nan 0.000 0.480 418 F N 0.043 120.066 119.950 0.122 0.000 2.219 418 F HA -0.070 4.525 4.527 0.115 0.000 0.294 418 F C 2.802 178.607 175.800 0.008 0.000 1.086 418 F CA 1.482 59.515 58.000 0.054 0.000 1.330 418 F CB -1.269 37.844 39.000 0.189 0.000 1.047 418 F HN -0.002 nan 8.300 nan 0.000 0.495 419 T N -3.242 111.432 114.554 0.200 0.000 2.881 419 T HA -0.126 4.291 4.350 0.111 0.000 0.270 419 T C 1.737 176.458 174.700 0.036 0.000 1.068 419 T CA 1.571 63.736 62.100 0.108 0.000 1.131 419 T CB -0.612 68.307 68.868 0.086 0.000 0.871 419 T HN 0.101 nan 8.240 nan 0.000 0.479 420 S N 0.950 116.642 115.700 -0.014 0.000 2.593 420 S HA 0.162 4.699 4.470 0.111 0.000 0.217 420 S C 0.676 175.215 174.600 -0.102 0.000 0.966 420 S CA -0.306 57.862 58.200 -0.053 0.000 0.914 420 S CB -0.143 63.022 63.200 -0.058 0.000 0.776 420 S HN 0.498 nan 8.310 nan 0.000 0.523 421 Q N 2.059 121.782 119.800 -0.129 0.000 2.315 421 Q HA 0.037 4.443 4.340 0.111 0.000 0.289 421 Q C 0.247 176.205 176.000 -0.071 0.000 1.044 421 Q CA 0.315 56.031 55.803 -0.145 0.000 0.920 421 Q CB 0.248 28.925 28.738 -0.101 0.000 1.214 421 Q HN 0.481 nan 8.270 nan 0.000 0.392 422 Q N 2.913 122.669 119.800 -0.073 0.000 2.311 422 Q HA 0.222 4.629 4.340 0.111 0.000 0.272 422 Q C -0.609 175.372 176.000 -0.031 0.000 1.012 422 Q CA 0.001 55.776 55.803 -0.046 0.000 0.891 422 Q CB 0.348 29.059 28.738 -0.045 0.000 1.201 422 Q HN 0.464 nan 8.270 nan 0.000 0.391 423 L N 0.000 121.208 121.223 -0.024 0.000 2.949 423 L HA 0.000 4.407 4.340 0.111 0.000 0.249 423 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 423 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502