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 2po7_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DQDLMTLPIQ 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 IAFTSDCIET 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 0.000 176.288 176.300 -0.020 0.000 0.893 65 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 65 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 66 K N 3.505 123.894 120.400 -0.019 0.000 2.368 66 K HA 0.518 4.946 4.320 0.180 0.000 0.282 66 K C -2.091 174.495 176.600 -0.023 0.000 1.035 66 K CA -1.017 55.260 56.287 -0.017 0.000 0.973 66 K CB -0.310 32.182 32.500 -0.013 0.000 0.957 66 K HN 0.496 nan 8.250 nan 0.000 0.474 67 P HA 0.019 nan 4.420 nan 0.000 0.264 67 P C -0.342 176.942 177.300 -0.026 0.000 1.193 67 P CA 0.233 63.324 63.100 -0.015 0.000 0.763 67 P CB 1.153 32.866 31.700 0.021 0.000 0.810 68 K N 1.990 122.349 120.400 -0.068 0.000 2.286 68 K HA 0.096 4.524 4.320 0.180 0.000 0.203 68 K C 0.100 176.644 176.600 -0.094 0.000 1.078 68 K CA 0.626 56.860 56.287 -0.088 0.000 0.957 68 K CB 0.440 32.863 32.500 -0.127 0.000 1.018 68 K HN 0.366 nan 8.250 nan 0.000 0.484 69 T N 0.705 115.184 114.554 -0.124 0.000 2.786 69 T HA 0.470 4.928 4.350 0.180 0.000 0.283 69 T C -0.503 174.226 174.700 0.049 0.000 0.992 69 T CA -0.781 61.279 62.100 -0.067 0.000 0.954 69 T CB 1.600 70.421 68.868 -0.078 0.000 0.934 69 T HN 0.301 nan 8.240 nan 0.000 0.440 70 G N 2.107 110.930 108.800 0.038 0.000 2.379 70 G HA2 0.617 4.685 3.960 0.180 0.000 0.327 70 G HA3 0.617 4.685 3.960 0.180 0.000 0.327 70 G C -0.778 174.199 174.900 0.128 0.000 1.145 70 G CA -0.576 44.625 45.100 0.169 0.000 0.905 70 G HN 0.613 nan 8.290 nan 0.000 0.466 71 I N 2.391 123.128 120.570 0.278 0.000 2.371 71 I HA 0.180 4.459 4.170 0.180 0.000 0.282 71 I C -0.228 176.078 176.117 0.316 0.000 1.031 71 I CA -0.658 60.795 61.300 0.255 0.000 1.180 71 I CB 1.616 39.778 38.000 0.269 0.000 1.336 71 I HN 0.263 nan 8.210 nan 0.000 0.467 72 L N 7.727 129.105 121.223 0.258 0.000 2.342 72 L HA 0.395 4.843 4.340 0.180 0.000 0.285 72 L C -0.156 176.871 176.870 0.263 0.000 1.095 72 L CA 0.276 55.278 54.840 0.269 0.000 0.843 72 L CB 0.032 42.275 42.059 0.307 0.000 1.201 72 L HN 0.487 nan 8.230 nan 0.000 0.445 73 M N 6.783 126.501 119.600 0.197 0.000 2.135 73 M HA 0.294 4.882 4.480 0.180 0.000 0.345 73 M C -0.735 175.608 176.300 0.072 0.000 1.340 73 M CA -0.000 55.356 55.300 0.094 0.000 1.162 73 M CB 0.382 32.994 32.600 0.020 0.000 1.570 73 M HN 0.437 nan 8.290 nan 0.000 0.454 74 L N 4.106 125.403 121.223 0.124 0.000 2.292 74 L HA 0.527 4.975 4.340 0.180 0.000 0.284 74 L C 0.219 177.183 176.870 0.158 0.000 1.065 74 L CA -0.353 54.579 54.840 0.154 0.000 0.806 74 L CB 0.631 42.816 42.059 0.210 0.000 1.175 74 L HN 0.710 nan 8.230 nan 0.000 0.431 75 N N 2.489 121.325 118.700 0.227 0.000 2.598 75 N HA 0.181 5.029 4.740 0.180 0.000 0.263 75 N C 0.085 175.810 175.510 0.360 0.000 1.254 75 N CA -0.579 52.611 53.050 0.233 0.000 0.863 75 N CB 1.925 40.549 38.487 0.229 0.000 1.586 75 N HN 0.641 nan 8.380 nan 0.000 0.491 76 M N 1.497 121.311 119.600 0.356 0.000 2.132 76 M HA 0.070 4.658 4.480 0.180 0.000 0.263 76 M C 0.886 177.277 176.300 0.151 0.000 1.065 76 M CA 2.228 57.683 55.300 0.258 0.000 1.122 76 M CB -0.447 32.383 32.600 0.383 0.000 1.365 76 M HN 0.855 nan 8.290 nan 0.000 0.411 77 G N -1.099 107.667 108.800 -0.057 0.000 2.757 77 G HA2 0.097 4.165 3.960 0.180 0.000 0.638 77 G HA3 0.097 4.165 3.960 0.180 0.000 0.638 77 G C -0.406 174.199 174.900 -0.491 0.000 1.344 77 G CA -0.619 44.062 45.100 -0.698 0.000 0.855 77 G HN 0.851 nan 8.290 nan 0.000 0.537 78 G N -0.516 107.836 108.800 -0.746 0.000 2.718 78 G HA2 0.873 4.941 3.960 0.180 0.000 0.295 78 G HA3 0.873 4.941 3.960 0.180 0.000 0.295 78 G C -2.970 171.437 174.900 -0.821 0.000 1.421 78 G CA -0.217 44.380 45.100 -0.838 0.000 0.902 78 G HN 0.806 nan 8.290 nan 0.000 0.501 79 P HA 0.118 nan 4.420 nan 0.000 0.267 79 P C 0.316 177.300 177.300 -0.525 0.000 1.209 79 P CA 0.294 62.982 63.100 -0.688 0.000 0.763 79 P CB 1.888 33.134 31.700 -0.757 0.000 0.816 80 E N 1.226 121.242 120.200 -0.306 0.000 2.152 80 E HA -0.056 4.402 4.350 0.180 0.000 0.192 80 E C 0.928 177.422 176.600 -0.177 0.000 0.983 80 E CA 1.159 57.441 56.400 -0.198 0.000 0.818 80 E CB 0.171 29.811 29.700 -0.101 0.000 0.758 80 E HN 0.652 nan 8.360 nan 0.000 0.467 81 T N -3.716 110.730 114.554 -0.181 0.000 2.864 81 T HA 0.333 4.791 4.350 0.180 0.000 0.289 81 T C 0.990 175.591 174.700 -0.165 0.000 1.082 81 T CA -0.811 61.209 62.100 -0.133 0.000 1.009 81 T CB 0.857 69.681 68.868 -0.074 0.000 1.234 81 T HN -0.105 nan 8.240 nan 0.000 0.526 82 L N 0.360 121.523 121.223 -0.099 0.000 2.131 82 L HA 0.120 4.568 4.340 0.180 0.000 0.210 82 L C 2.889 179.727 176.870 -0.054 0.000 1.092 82 L CA 1.614 56.408 54.840 -0.076 0.000 0.759 82 L CB -0.975 41.071 42.059 -0.022 0.000 0.903 82 L HN 1.001 nan 8.230 nan 0.000 0.435 83 G N -0.676 108.100 108.800 -0.040 0.000 2.471 83 G HA2 -0.197 3.871 3.960 0.180 0.000 0.219 83 G HA3 -0.197 3.871 3.960 0.180 0.000 0.219 83 G C 1.096 175.997 174.900 0.002 0.000 1.125 83 G CA 0.462 45.554 45.100 -0.012 0.000 0.775 83 G HN 0.328 nan 8.290 nan 0.000 0.548 84 D N 0.105 120.483 120.400 -0.037 0.000 2.355 84 D HA 0.022 4.770 4.640 0.180 0.000 0.218 84 D C 2.554 178.853 176.300 -0.000 0.000 1.004 84 D CA 0.023 54.011 54.000 -0.019 0.000 0.880 84 D CB 0.475 41.226 40.800 -0.082 0.000 0.911 84 D HN 0.182 nan 8.370 nan 0.000 0.528 85 V N 1.391 121.290 119.914 -0.026 0.000 2.255 85 V HA -0.283 3.945 4.120 0.180 0.000 0.247 85 V C 2.501 178.684 176.094 0.148 0.000 1.051 85 V CA 1.710 64.035 62.300 0.042 0.000 1.018 85 V CB -0.665 31.175 31.823 0.028 0.000 0.641 85 V HN 0.395 nan 8.190 nan 0.000 0.445 86 H N 0.381 119.482 119.070 0.052 0.000 2.289 86 H HA -0.212 4.453 4.556 0.181 0.000 0.296 86 H C 2.097 177.455 175.328 0.050 0.000 1.091 86 H CA 2.399 58.476 56.048 0.049 0.000 1.274 86 H CB -0.214 29.569 29.762 0.036 0.000 1.364 86 H HN 0.426 nan 8.280 nan 0.000 0.490 87 D N -0.067 120.461 120.400 0.214 0.000 2.178 87 D HA -0.116 4.632 4.640 0.180 0.000 0.202 87 D C 2.068 178.403 176.300 0.058 0.000 0.974 87 D CA 0.571 54.656 54.000 0.143 0.000 0.841 87 D CB -0.712 40.197 40.800 0.181 0.000 0.953 87 D HN 0.327 nan 8.370 nan 0.000 0.478 88 F N 1.491 121.392 119.950 -0.082 0.000 2.046 88 F HA -0.152 4.482 4.527 0.178 0.000 0.297 88 F C 1.951 177.607 175.800 -0.240 0.000 1.123 88 F CA 1.312 59.241 58.000 -0.119 0.000 1.199 88 F CB -0.644 38.277 39.000 -0.131 0.000 0.972 88 F HN -0.107 nan 8.300 nan 0.000 0.474 89 L N -0.352 120.601 121.223 -0.451 0.000 2.046 89 L HA -0.209 4.239 4.340 0.180 0.000 0.208 89 L C 2.484 178.986 176.870 -0.614 0.000 1.077 89 L CA 1.072 55.474 54.840 -0.730 0.000 0.747 89 L CB -0.960 40.899 42.059 -0.333 0.000 0.896 89 L HN 0.315 nan 8.230 nan 0.000 0.432 90 L N 0.178 121.195 121.223 -0.343 0.000 1.989 90 L HA -0.213 4.235 4.340 0.180 0.000 0.211 90 L C 2.749 179.516 176.870 -0.173 0.000 1.071 90 L CA 1.791 56.519 54.840 -0.187 0.000 0.749 90 L CB -0.571 41.399 42.059 -0.149 0.000 0.890 90 L HN 0.097 nan 8.230 nan 0.000 0.431 91 R N -0.776 119.621 120.500 -0.170 0.000 2.127 91 R HA -0.177 4.271 4.340 0.180 0.000 0.238 91 R C 2.330 178.462 176.300 -0.281 0.000 1.134 91 R CA 1.728 57.780 56.100 -0.080 0.000 0.975 91 R CB -0.655 29.702 30.300 0.095 0.000 0.865 91 R HN 0.431 nan 8.270 nan 0.000 0.447 92 L N -0.121 120.620 121.223 -0.804 0.000 2.056 92 L HA -0.079 4.369 4.340 0.180 0.000 0.207 92 L C 1.665 178.100 176.870 -0.725 0.000 1.078 92 L CA 1.405 55.432 54.840 -1.355 0.000 0.749 92 L CB -0.074 40.954 42.059 -1.719 0.000 0.901 92 L HN 0.074 nan 8.230 nan 0.000 0.433 93 F N -0.958 118.774 119.950 -0.364 0.000 2.748 93 F HA -0.045 4.590 4.527 0.179 0.000 0.299 93 F C 1.721 177.441 175.800 -0.133 0.000 1.154 93 F CA 0.116 57.985 58.000 -0.218 0.000 1.446 93 F CB 0.135 39.023 39.000 -0.187 0.000 1.112 93 F HN 0.059 nan 8.300 nan 0.000 0.584 94 L N -0.900 120.335 121.223 0.020 0.000 2.607 94 L HA 0.068 4.516 4.340 0.180 0.000 0.228 94 L C 0.195 177.088 176.870 0.037 0.000 1.123 94 L CA -0.022 54.840 54.840 0.037 0.000 0.890 94 L CB -0.072 42.007 42.059 0.033 0.000 1.103 94 L HN -0.132 nan 8.230 nan 0.000 0.468 95 D N 0.400 120.814 120.400 0.023 0.000 2.365 95 D HA 0.017 4.765 4.640 0.180 0.000 0.237 95 D C 1.092 177.420 176.300 0.047 0.000 1.190 95 D CA -0.003 54.038 54.000 0.069 0.000 0.867 95 D CB 1.041 41.935 40.800 0.157 0.000 1.050 95 D HN 0.015 nan 8.370 nan 0.000 0.491 96 Q N 2.556 122.383 119.800 0.044 0.000 2.170 96 Q HA -0.134 4.314 4.340 0.180 0.000 0.203 96 Q C 0.793 176.809 176.000 0.027 0.000 0.976 96 Q CA 1.084 56.906 55.803 0.032 0.000 0.858 96 Q CB 0.058 28.814 28.738 0.031 0.000 0.907 96 Q HN 0.582 nan 8.270 nan 0.000 0.433 97 D N 0.279 120.700 120.400 0.036 0.000 2.263 97 D HA -0.108 4.641 4.640 0.180 0.000 0.208 97 D C 1.740 178.043 176.300 0.006 0.000 0.971 97 D CA 0.512 54.526 54.000 0.025 0.000 0.867 97 D CB 0.050 40.870 40.800 0.034 0.000 0.929 97 D HN 0.121 nan 8.370 nan 0.000 0.492 98 L N -0.599 120.632 121.223 0.015 0.000 2.357 98 L HA 0.271 4.719 4.340 0.180 0.000 0.211 98 L C 0.397 177.255 176.870 -0.021 0.000 1.075 98 L CA 0.770 55.602 54.840 -0.013 0.000 0.830 98 L CB 0.056 42.112 42.059 -0.006 0.000 0.996 98 L HN -0.006 nan 8.230 nan 0.000 0.467 99 M N -1.891 117.710 119.600 0.001 0.000 2.605 99 M HA 0.449 5.037 4.480 0.180 0.000 0.281 99 M C -1.191 175.119 176.300 0.016 0.000 1.166 99 M CA -0.509 54.795 55.300 0.008 0.000 0.875 99 M CB 1.490 34.111 32.600 0.034 0.000 1.732 99 M HN -0.117 nan 8.290 nan 0.000 0.504 100 T N 1.390 115.949 114.554 0.008 0.000 2.791 100 T HA 0.766 5.224 4.350 0.180 0.000 0.288 100 T C -0.687 174.016 174.700 0.006 0.000 0.999 100 T CA -0.634 61.471 62.100 0.009 0.000 0.952 100 T CB 0.808 69.678 68.868 0.003 0.000 0.938 100 T HN 0.694 nan 8.240 nan 0.000 0.444 101 L N 3.295 124.522 121.223 0.007 0.000 2.333 101 L HA 0.617 5.065 4.340 0.180 0.000 0.269 101 L C -2.399 174.469 176.870 -0.003 0.000 1.010 101 L CA -2.903 51.935 54.840 -0.004 0.000 0.818 101 L CB 1.786 43.836 42.059 -0.015 0.000 1.306 101 L HN 0.360 nan 8.230 nan 0.000 0.430 102 P HA 0.148 nan 4.420 nan 0.000 0.271 102 P C 0.141 177.438 177.300 -0.007 0.000 1.216 102 P CA -0.286 62.810 63.100 -0.007 0.000 0.776 102 P CB 0.268 31.962 31.700 -0.010 0.000 0.881 103 I N -1.418 119.149 120.570 -0.005 0.000 3.815 103 I HA -0.375 3.903 4.170 0.180 0.000 0.126 103 I C 1.019 177.138 176.117 0.003 0.000 1.050 103 I CA 0.557 61.855 61.300 -0.003 0.000 2.736 103 I CB -1.483 36.510 38.000 -0.011 0.000 1.417 103 I HN 0.476 nan 8.210 nan 0.000 0.341 104 Q N 2.096 121.900 119.800 0.007 0.000 2.112 104 Q HA -0.220 4.228 4.340 0.180 0.000 0.206 104 Q C 1.827 177.843 176.000 0.025 0.000 0.987 104 Q CA 2.399 58.211 55.803 0.014 0.000 0.858 104 Q CB -0.015 28.735 28.738 0.020 0.000 0.905 104 Q HN 0.825 nan 8.270 nan 0.000 0.420 105 N N 0.106 118.821 118.700 0.025 0.000 2.364 105 N HA -0.132 4.716 4.740 0.180 0.000 0.183 105 N C 1.124 176.657 175.510 0.038 0.000 1.022 105 N CA 1.101 54.170 53.050 0.032 0.000 0.883 105 N CB 0.083 38.586 38.487 0.027 0.000 0.965 105 N HN 0.308 nan 8.380 nan 0.000 0.438 106 K N 0.081 120.499 120.400 0.030 0.000 2.214 106 K HA 0.203 4.631 4.320 0.180 0.000 0.201 106 K C 2.025 178.662 176.600 0.062 0.000 1.049 106 K CA 0.124 56.431 56.287 0.034 0.000 0.978 106 K CB 0.208 32.711 32.500 0.004 0.000 0.842 106 K HN 0.029 nan 8.250 nan 0.000 0.474 107 L N 1.004 122.257 121.223 0.049 0.000 2.109 107 L HA -0.062 4.386 4.340 0.180 0.000 0.207 107 L C 2.596 179.495 176.870 0.049 0.000 1.086 107 L CA 0.748 55.638 54.840 0.084 0.000 0.760 107 L CB -0.604 41.471 42.059 0.026 0.000 0.910 107 L HN 0.172 nan 8.230 nan 0.000 0.437 108 A N 1.428 124.260 122.820 0.021 0.000 1.869 108 A HA -0.190 4.238 4.320 0.180 0.000 0.218 108 A C 0.013 177.626 177.584 0.049 0.000 1.203 108 A CA 2.308 54.365 52.037 0.033 0.000 0.638 108 A CB -2.049 17.002 19.000 0.086 0.000 0.831 108 A HN 0.313 nan 8.150 nan 0.000 0.450 109 P HA -0.133 nan 4.420 nan 0.000 0.220 109 P C 1.482 178.852 177.300 0.118 0.000 1.148 109 P CA 1.142 64.300 63.100 0.097 0.000 0.803 109 P CB -0.185 31.600 31.700 0.141 0.000 0.782 110 F N 1.339 121.283 119.950 -0.010 0.000 2.128 110 F HA -0.060 4.575 4.527 0.180 0.000 0.295 110 F C 2.225 177.990 175.800 -0.059 0.000 1.100 110 F CA 1.051 59.039 58.000 -0.020 0.000 1.260 110 F CB -1.024 37.952 39.000 -0.040 0.000 1.009 110 F HN -0.310 nan 8.300 nan 0.000 0.476 111 I N 0.528 120.838 120.570 -0.433 0.000 2.226 111 I HA -0.294 3.984 4.170 0.180 0.000 0.245 111 I C 2.709 178.604 176.117 -0.369 0.000 1.100 111 I CA 1.155 62.087 61.300 -0.613 0.000 1.374 111 I CB -1.130 36.378 38.000 -0.820 0.000 1.057 111 I HN 0.251 nan 8.210 nan 0.000 0.413 112 A N 1.364 124.095 122.820 -0.149 0.000 1.865 112 A HA -0.303 4.125 4.320 0.180 0.000 0.217 112 A C 2.660 180.181 177.584 -0.105 0.000 1.191 112 A CA 2.941 54.950 52.037 -0.046 0.000 0.623 112 A CB -1.043 17.820 19.000 -0.228 0.000 0.826 112 A HN 0.390 nan 8.150 nan 0.000 0.444 113 K N 0.525 120.881 120.400 -0.072 0.000 2.097 113 K HA -0.198 4.230 4.320 0.180 0.000 0.206 113 K C 2.024 178.581 176.600 -0.072 0.000 1.049 113 K CA 1.950 58.273 56.287 0.061 0.000 0.933 113 K CB -0.820 31.747 32.500 0.112 0.000 0.717 113 K HN 0.871 nan 8.250 nan 0.000 0.442 114 R N -0.011 120.322 120.500 -0.277 0.000 2.193 114 R HA 0.212 4.660 4.340 0.180 0.000 0.213 114 R C 2.036 178.255 176.300 -0.135 0.000 1.055 114 R CA 1.181 57.125 56.100 -0.259 0.000 0.995 114 R CB -0.266 29.740 30.300 -0.490 0.000 0.893 114 R HN 0.357 nan 8.270 nan 0.000 0.459 115 L N 0.394 121.560 121.223 -0.097 0.000 2.416 115 L HA 0.119 4.567 4.340 0.180 0.000 0.216 115 L C 1.598 178.481 176.870 0.022 0.000 1.098 115 L CA 0.504 55.333 54.840 -0.017 0.000 0.840 115 L CB -0.139 41.945 42.059 0.043 0.000 0.981 115 L HN 0.230 nan 8.230 nan 0.000 0.462 116 T N 0.857 115.430 114.554 0.032 0.000 2.624 116 T HA -0.157 4.301 4.350 0.180 0.000 0.268 116 T C -0.540 174.192 174.700 0.054 0.000 1.041 116 T CA 1.743 63.884 62.100 0.068 0.000 1.159 116 T CB -1.025 67.913 68.868 0.117 0.000 0.863 116 T HN 0.196 nan 8.240 nan 0.000 0.434 117 P HA -0.110 nan 4.420 nan 0.000 0.213 117 P C 1.726 179.034 177.300 0.014 0.000 1.170 117 P CA 2.338 65.452 63.100 0.023 0.000 0.902 117 P CB -0.198 31.510 31.700 0.014 0.000 0.789 118 K N -0.207 120.197 120.400 0.006 0.000 2.057 118 K HA -0.150 4.278 4.320 0.180 0.000 0.207 118 K C 1.881 178.464 176.600 -0.028 0.000 1.049 118 K CA 1.889 58.169 56.287 -0.012 0.000 0.931 118 K CB -1.807 30.687 32.500 -0.010 0.000 0.714 118 K HN 0.059 nan 8.250 nan 0.000 0.440 119 I N 1.516 122.097 120.570 0.018 0.000 2.439 119 I HA -0.164 4.114 4.170 0.180 0.000 0.251 119 I C 2.533 178.730 176.117 0.133 0.000 1.139 119 I CA 1.140 62.475 61.300 0.059 0.000 1.438 119 I CB -1.045 37.046 38.000 0.152 0.000 1.085 119 I HN 0.480 nan 8.210 nan 0.000 0.427 120 Q N 0.354 120.213 119.800 0.099 0.000 2.119 120 Q HA -0.248 4.200 4.340 0.180 0.000 0.201 120 Q C 2.096 178.130 176.000 0.057 0.000 0.972 120 Q CA 1.527 57.390 55.803 0.101 0.000 0.847 120 Q CB -0.038 28.731 28.738 0.051 0.000 0.903 120 Q HN 0.371 nan 8.270 nan 0.000 0.433 121 E N 1.228 121.423 120.200 -0.008 0.000 2.051 121 E HA -0.217 4.241 4.350 0.180 0.000 0.192 121 E C 1.811 178.318 176.600 -0.155 0.000 0.991 121 E CA 1.562 57.930 56.400 -0.053 0.000 0.799 121 E CB -0.018 29.651 29.700 -0.051 0.000 0.748 121 E HN 0.292 nan 8.360 nan 0.000 0.449 122 Q N -1.213 118.392 119.800 -0.324 0.000 2.096 122 Q HA -0.188 4.260 4.340 0.180 0.000 0.204 122 Q C 1.979 177.647 176.000 -0.553 0.000 0.982 122 Q CA 1.728 57.064 55.803 -0.778 0.000 0.850 122 Q CB -0.249 27.866 28.738 -1.037 0.000 0.901 122 Q HN 0.462 nan 8.270 nan 0.000 0.422 123 Y N -0.112 120.051 120.300 -0.228 0.000 2.314 123 Y HA -0.139 4.519 4.550 0.180 0.000 0.293 123 Y C 2.471 178.320 175.900 -0.085 0.000 1.129 123 Y CA 1.028 59.047 58.100 -0.136 0.000 1.201 123 Y CB 0.011 38.402 38.460 -0.115 0.000 0.999 123 Y HN 0.024 nan 8.280 nan 0.000 0.541 124 R N 0.396 120.925 120.500 0.049 0.000 2.092 124 R HA -0.128 4.320 4.340 0.180 0.000 0.231 124 R C 2.016 178.328 176.300 0.019 0.000 1.119 124 R CA 0.958 57.077 56.100 0.031 0.000 0.970 124 R CB 0.041 30.351 30.300 0.017 0.000 0.864 124 R HN 0.089 nan 8.270 nan 0.000 0.440 125 R N 0.908 121.407 120.500 -0.003 0.000 2.193 125 R HA -0.103 4.345 4.340 0.180 0.000 0.229 125 R C 1.922 178.260 176.300 0.064 0.000 1.110 125 R CA 1.145 57.275 56.100 0.049 0.000 0.988 125 R CB -0.380 29.997 30.300 0.129 0.000 0.871 125 R HN 0.532 nan 8.270 nan 0.000 0.458 126 I N -4.533 116.059 120.570 0.036 0.000 3.941 126 I HA 0.419 4.697 4.170 0.180 0.000 0.335 126 I C 0.757 176.900 176.117 0.042 0.000 1.402 126 I CA 0.452 61.778 61.300 0.042 0.000 1.112 126 I CB 0.747 38.762 38.000 0.025 0.000 1.043 126 I HN 0.080 nan 8.210 nan 0.000 0.395 127 G N 0.915 109.739 108.800 0.039 0.000 2.205 127 G HA2 -0.032 4.036 3.960 0.180 0.000 0.180 127 G HA3 -0.032 4.036 3.960 0.180 0.000 0.180 127 G C 0.920 175.840 174.900 0.034 0.000 1.004 127 G CA -0.426 44.694 45.100 0.032 0.000 0.670 127 G HN 1.270 nan 8.290 nan 0.000 0.496 128 G N -1.555 107.279 108.800 0.056 0.000 2.184 128 G HA2 0.506 4.574 3.960 0.180 0.000 0.206 128 G HA3 0.506 4.574 3.960 0.180 0.000 0.206 128 G C 1.305 176.228 174.900 0.038 0.000 0.995 128 G CA 0.889 46.016 45.100 0.045 0.000 0.651 128 G HN 2.583 nan 8.290 nan 0.000 0.511 129 G N -1.293 107.563 108.800 0.094 0.000 2.349 129 G HA2 0.611 4.679 3.960 0.180 0.000 0.294 129 G HA3 0.611 4.679 3.960 0.180 0.000 0.294 129 G C -0.798 174.173 174.900 0.119 0.000 1.380 129 G CA 0.675 45.786 45.100 0.018 0.000 0.811 129 G HN 1.371 nan 8.290 nan 0.000 0.519 130 S N 0.308 115.995 115.700 -0.022 0.000 2.525 130 S HA 0.649 5.227 4.470 0.180 0.000 0.278 130 S C -1.172 173.419 174.600 -0.015 0.000 1.234 130 S CA -1.170 57.053 58.200 0.038 0.000 1.058 130 S CB 1.499 64.647 63.200 -0.085 0.000 0.983 130 S HN 0.459 nan 8.310 nan 0.000 0.495 131 P HA 0.204 nan 4.420 nan 0.000 0.261 131 P C 1.342 178.698 177.300 0.093 0.000 1.268 131 P CA 0.052 63.167 63.100 0.025 0.000 0.833 131 P CB 0.037 31.804 31.700 0.112 0.000 1.231 132 I N 0.979 121.601 120.570 0.086 0.000 2.145 132 I HA -0.317 3.961 4.170 0.180 0.000 0.244 132 I C 2.666 178.910 176.117 0.213 0.000 1.075 132 I CA 1.867 63.238 61.300 0.119 0.000 1.332 132 I CB -0.576 37.383 38.000 -0.068 0.000 1.033 132 I HN 0.027 nan 8.210 nan 0.000 0.410 133 K N 1.521 122.031 120.400 0.183 0.000 2.026 133 K HA -0.185 4.243 4.320 0.180 0.000 0.208 133 K C 2.122 178.812 176.600 0.150 0.000 1.048 133 K CA 1.540 58.029 56.287 0.338 0.000 0.929 133 K CB -0.128 32.554 32.500 0.304 0.000 0.713 133 K HN 0.228 nan 8.250 nan 0.000 0.439 134 I N -0.246 120.323 120.570 -0.001 0.000 2.091 134 I HA -0.320 3.958 4.170 0.180 0.000 0.239 134 I C 2.144 178.188 176.117 -0.123 0.000 1.061 134 I CA 1.893 63.099 61.300 -0.156 0.000 1.317 134 I CB -0.478 37.282 38.000 -0.400 0.000 1.031 134 I HN 0.378 nan 8.210 nan 0.000 0.401 135 W N 0.721 122.033 121.300 0.020 0.000 2.358 135 W HA -0.198 4.572 4.660 0.183 0.000 0.303 135 W C 2.813 179.331 176.519 -0.002 0.000 1.208 135 W CA 1.166 58.509 57.345 -0.002 0.000 1.274 135 W CB -0.795 28.651 29.460 -0.023 0.000 1.138 135 W HN 0.033 nan 8.180 nan 0.000 0.515 136 T N -0.364 114.342 114.554 0.252 0.000 2.746 136 T HA -0.206 4.252 4.350 0.180 0.000 0.267 136 T C 1.811 176.497 174.700 -0.023 0.000 1.039 136 T CA 1.816 63.998 62.100 0.135 0.000 1.142 136 T CB -0.577 68.398 68.868 0.180 0.000 0.866 136 T HN 0.025 nan 8.240 nan 0.000 0.444 137 S N 0.841 116.540 115.700 -0.002 0.000 2.356 137 S HA -0.102 4.476 4.470 0.180 0.000 0.223 137 S C 2.024 176.521 174.600 -0.171 0.000 1.032 137 S CA 1.176 59.325 58.200 -0.086 0.000 1.005 137 S CB -0.245 62.990 63.200 0.059 0.000 0.867 137 S HN 0.484 nan 8.310 nan 0.000 0.449 138 K N 0.988 121.366 120.400 -0.037 0.000 2.057 138 K HA -0.144 4.284 4.320 0.180 0.000 0.207 138 K C 2.230 178.819 176.600 -0.018 0.000 1.049 138 K CA 1.303 57.591 56.287 0.000 0.000 0.931 138 K CB -0.130 32.426 32.500 0.094 0.000 0.714 138 K HN 0.401 nan 8.250 nan 0.000 0.440 139 Q N -0.704 119.106 119.800 0.016 0.000 2.119 139 Q HA -0.090 4.358 4.340 0.180 0.000 0.201 139 Q C 2.143 178.038 176.000 -0.175 0.000 0.972 139 Q CA 1.375 57.194 55.803 0.027 0.000 0.847 139 Q CB -0.146 28.707 28.738 0.192 0.000 0.903 139 Q HN 0.492 nan 8.270 nan 0.000 0.433 140 G N 1.022 109.563 108.800 -0.432 0.000 2.402 140 G HA2 -0.265 3.803 3.960 0.180 0.000 0.216 140 G HA3 -0.265 3.803 3.960 0.180 0.000 0.216 140 G C 1.081 175.654 174.900 -0.544 0.000 1.162 140 G CA 0.696 45.328 45.100 -0.780 0.000 0.777 140 G HN 0.293 nan 8.290 nan 0.000 0.539 141 E N 0.021 119.964 120.200 -0.429 0.000 2.051 141 E HA -0.051 4.407 4.350 0.180 0.000 0.192 141 E C 2.745 179.321 176.600 -0.040 0.000 0.991 141 E CA 0.814 57.173 56.400 -0.069 0.000 0.799 141 E CB -0.330 29.369 29.700 -0.001 0.000 0.748 141 E HN 0.377 nan 8.360 nan 0.000 0.449 142 G N 1.125 109.888 108.800 -0.062 0.000 2.418 142 G HA2 -0.301 3.767 3.960 0.180 0.000 0.217 142 G HA3 -0.301 3.767 3.960 0.180 0.000 0.217 142 G C 1.529 176.390 174.900 -0.065 0.000 1.158 142 G CA 0.851 45.927 45.100 -0.040 0.000 0.771 142 G HN 0.159 nan 8.290 nan 0.000 0.545 143 M N 0.380 119.920 119.600 -0.099 0.000 2.065 143 M HA -0.120 4.468 4.480 0.180 0.000 0.259 143 M C 2.539 178.787 176.300 -0.087 0.000 1.069 143 M CA 1.707 56.940 55.300 -0.111 0.000 1.110 143 M CB -0.277 32.251 32.600 -0.121 0.000 1.328 143 M HN 0.094 nan 8.290 nan 0.000 0.405 144 V N 1.079 120.976 119.914 -0.027 0.000 2.287 144 V HA -0.335 3.893 4.120 0.180 0.000 0.248 144 V C 2.449 178.532 176.094 -0.019 0.000 1.053 144 V CA 2.442 64.751 62.300 0.015 0.000 1.027 144 V CB -0.990 30.913 31.823 0.134 0.000 0.646 144 V HN 0.586 nan 8.190 nan 0.000 0.447 145 K N -0.237 120.158 120.400 -0.008 0.000 2.113 145 K HA -0.199 4.229 4.320 0.180 0.000 0.208 145 K C 2.073 178.645 176.600 -0.046 0.000 1.047 145 K CA 1.729 58.009 56.287 -0.012 0.000 0.928 145 K CB -0.207 32.290 32.500 -0.006 0.000 0.716 145 K HN 0.431 nan 8.250 nan 0.000 0.446 146 L N 0.635 121.812 121.223 -0.078 0.000 2.109 146 L HA -0.119 4.329 4.340 0.180 0.000 0.207 146 L C 2.377 179.144 176.870 -0.171 0.000 1.086 146 L CA 0.645 55.421 54.840 -0.106 0.000 0.760 146 L CB -0.267 41.728 42.059 -0.108 0.000 0.910 146 L HN 0.203 nan 8.230 nan 0.000 0.437 147 L N -0.375 120.698 121.223 -0.249 0.000 2.093 147 L HA -0.209 4.239 4.340 0.180 0.000 0.208 147 L C 2.042 178.693 176.870 -0.364 0.000 1.085 147 L CA 0.929 55.489 54.840 -0.466 0.000 0.755 147 L CB -0.524 41.040 42.059 -0.826 0.000 0.904 147 L HN 0.256 nan 8.230 nan 0.000 0.435 148 D N -0.319 120.016 120.400 -0.109 0.000 2.263 148 D HA -0.153 4.595 4.640 0.180 0.000 0.208 148 D C 2.100 178.421 176.300 0.034 0.000 0.971 148 D CA 0.907 54.979 54.000 0.119 0.000 0.867 148 D CB 0.095 40.965 40.800 0.116 0.000 0.929 148 D HN 0.339 nan 8.370 nan 0.000 0.492 149 E N -0.270 119.905 120.200 -0.042 0.000 2.201 149 E HA 0.093 4.551 4.350 0.180 0.000 0.193 149 E C 2.411 178.955 176.600 -0.094 0.000 0.957 149 E CA -0.094 56.277 56.400 -0.048 0.000 0.858 149 E CB -0.083 29.588 29.700 -0.049 0.000 0.816 149 E HN 0.288 nan 8.360 nan 0.000 0.475 150 L N 0.486 121.598 121.223 -0.185 0.000 2.056 150 L HA -0.019 4.429 4.340 0.180 0.000 0.207 150 L C 1.321 177.989 176.870 -0.336 0.000 1.078 150 L CA 0.893 55.522 54.840 -0.352 0.000 0.749 150 L CB 0.167 41.874 42.059 -0.586 0.000 0.901 150 L HN -0.076 nan 8.230 nan 0.000 0.433 151 S N -1.313 114.284 115.700 -0.171 0.000 2.060 151 S HA 0.298 4.876 4.470 0.180 0.000 0.156 151 S C -1.860 172.822 174.600 0.138 0.000 1.690 151 S CA -1.376 56.843 58.200 0.032 0.000 1.238 151 S CB 0.573 63.859 63.200 0.143 0.000 1.150 151 S HN -0.116 nan 8.310 nan 0.000 0.437 152 P HA -0.088 nan 4.420 nan 0.000 0.216 152 P C 1.245 178.570 177.300 0.042 0.000 1.150 152 P CA 0.970 64.106 63.100 0.060 0.000 0.837 152 P CB 0.106 31.824 31.700 0.030 0.000 0.786 153 N N -1.173 117.554 118.700 0.045 0.000 2.364 153 N HA -0.088 4.760 4.740 0.180 0.000 0.183 153 N C 1.354 176.864 175.510 0.000 0.000 1.022 153 N CA 1.906 54.970 53.050 0.023 0.000 0.883 153 N CB -0.645 37.861 38.487 0.033 0.000 0.965 153 N HN 0.331 nan 8.380 nan 0.000 0.438 154 T N -3.069 111.494 114.554 0.014 0.000 3.054 154 T HA 0.493 4.951 4.350 0.180 0.000 0.255 154 T C 0.681 175.134 174.700 -0.412 0.000 1.035 154 T CA -0.427 61.623 62.100 -0.083 0.000 0.941 154 T CB 0.372 69.282 68.868 0.070 0.000 1.026 154 T HN 0.118 nan 8.240 nan 0.000 0.533 155 A N 3.205 125.847 122.820 -0.297 0.000 2.313 155 A HA 0.656 5.084 4.320 0.180 0.000 0.261 155 A C -2.250 175.206 177.584 -0.213 0.000 1.090 155 A CA -1.669 50.141 52.037 -0.378 0.000 0.807 155 A CB 0.068 19.074 19.000 0.011 0.000 1.055 155 A HN 0.315 nan 8.150 nan 0.000 0.492 156 P HA 0.323 nan 4.420 nan 0.000 0.278 156 P C -1.054 176.113 177.300 -0.222 0.000 1.238 156 P CA 0.112 63.142 63.100 -0.116 0.000 0.794 156 P CB 0.615 32.292 31.700 -0.038 0.000 0.955 157 H N 0.101 119.179 119.070 0.012 0.000 2.525 157 H HA 0.626 5.290 4.556 0.180 0.000 0.340 157 H C 0.292 175.636 175.328 0.026 0.000 1.168 157 H CA -0.387 55.679 56.048 0.031 0.000 1.247 157 H CB 1.438 31.222 29.762 0.037 0.000 1.568 157 H HN 0.322 nan 8.280 nan 0.000 0.536 158 K N 1.853 122.350 120.400 0.162 0.000 2.535 158 K HA 0.220 4.648 4.320 0.180 0.000 0.251 158 K C -1.549 175.085 176.600 0.057 0.000 0.942 158 K CA -0.883 55.406 56.287 0.003 0.000 0.798 158 K CB 1.297 33.706 32.500 -0.152 0.000 1.267 158 K HN 0.658 nan 8.250 nan 0.000 0.434 159 Y N 1.650 121.908 120.300 -0.069 0.000 2.352 159 Y HA 0.582 5.241 4.550 0.181 0.000 0.326 159 Y C -1.573 174.253 175.900 -0.122 0.000 1.166 159 Y CA -0.672 57.440 58.100 0.019 0.000 1.182 159 Y CB 0.739 39.202 38.460 0.004 0.000 1.216 159 Y HN 0.358 nan 8.280 nan 0.000 0.474 160 Y N 3.627 123.965 120.300 0.064 0.000 2.442 160 Y HA 0.526 5.184 4.550 0.179 0.000 0.344 160 Y C -0.549 175.384 175.900 0.055 0.000 0.976 160 Y CA -1.582 56.493 58.100 -0.041 0.000 1.040 160 Y CB 1.720 40.160 38.460 -0.034 0.000 1.228 160 Y HN 0.592 nan 8.280 nan 0.000 0.451 161 I N 2.586 123.218 120.570 0.104 0.000 2.342 161 I HA 0.458 4.736 4.170 0.180 0.000 0.291 161 I C 0.543 176.545 176.117 -0.192 0.000 1.010 161 I CA -0.323 60.903 61.300 -0.124 0.000 1.308 161 I CB 1.157 38.941 38.000 -0.360 0.000 1.400 161 I HN 0.894 nan 8.210 nan 0.000 0.488 162 G N 7.019 115.714 108.800 -0.175 0.000 3.302 162 G HA2 0.469 4.537 3.960 0.180 0.000 0.338 162 G HA3 0.469 4.537 3.960 0.180 0.000 0.338 162 G C -0.564 174.320 174.900 -0.028 0.000 1.405 162 G CA -0.319 44.738 45.100 -0.072 0.000 1.090 162 G HN 0.409 nan 8.290 nan 0.000 0.482 163 F N 0.592 120.566 119.950 0.040 0.000 2.418 163 F HA 0.298 4.932 4.527 0.179 0.000 0.341 163 F C 1.764 177.523 175.800 -0.068 0.000 1.120 163 F CA -1.048 56.956 58.000 0.007 0.000 1.232 163 F CB 1.809 40.823 39.000 0.022 0.000 1.175 163 F HN 0.388 nan 8.300 nan 0.000 0.569 164 R N 1.516 122.045 120.500 0.050 0.000 2.075 164 R HA -0.038 4.410 4.340 0.180 0.000 0.226 164 R C 0.604 176.616 176.300 -0.480 0.000 1.114 164 R CA 1.675 57.566 56.100 -0.349 0.000 0.972 164 R CB -0.240 29.641 30.300 -0.699 0.000 0.869 164 R HN 0.730 nan 8.270 nan 0.000 0.437 165 Y N -0.879 119.506 120.300 0.142 0.000 2.557 165 Y HA 0.312 4.969 4.550 0.178 0.000 0.247 165 Y C -0.317 175.657 175.900 0.123 0.000 1.164 165 Y CA -0.670 57.491 58.100 0.103 0.000 1.218 165 Y CB 1.142 39.640 38.460 0.064 0.000 1.210 165 Y HN -0.151 nan 8.280 nan 0.000 0.529 166 V N -4.438 115.576 119.914 0.167 0.000 3.188 166 V HA 0.451 4.679 4.120 0.180 0.000 0.305 166 V C -0.582 175.559 176.094 0.078 0.000 1.232 166 V CA -1.384 60.946 62.300 0.051 0.000 1.043 166 V CB 1.547 33.355 31.823 -0.026 0.000 1.068 166 V HN -0.037 nan 8.190 nan 0.000 0.439 167 H N 2.488 121.671 119.070 0.187 0.000 2.732 167 H HA 0.358 5.022 4.556 0.181 0.000 0.351 167 H C -2.333 173.174 175.328 0.298 0.000 1.090 167 H CA -0.922 55.239 56.048 0.189 0.000 1.431 167 H CB 1.360 31.190 29.762 0.114 0.000 1.447 167 H HN 0.575 nan 8.280 nan 0.000 0.582 168 P HA 0.138 nan 4.420 nan 0.000 0.287 168 P C 0.094 177.492 177.300 0.164 0.000 1.281 168 P CA -0.318 62.920 63.100 0.231 0.000 0.781 168 P CB 0.898 32.657 31.700 0.098 0.000 0.903 169 L N 2.557 123.864 121.223 0.141 0.000 2.473 169 L HA 0.039 4.487 4.340 0.180 0.000 0.268 169 L C 2.110 178.996 176.870 0.027 0.000 1.215 169 L CA 0.001 54.877 54.840 0.060 0.000 0.823 169 L CB -0.267 41.798 42.059 0.010 0.000 1.099 169 L HN 0.391 nan 8.230 nan 0.000 0.483 170 T N -0.303 114.251 114.554 0.000 0.000 2.699 170 T HA -0.194 4.264 4.350 0.180 0.000 0.268 170 T C 1.528 176.162 174.700 -0.111 0.000 1.036 170 T CA 1.673 63.753 62.100 -0.033 0.000 1.147 170 T CB -0.153 68.694 68.868 -0.035 0.000 0.862 170 T HN 0.551 nan 8.240 nan 0.000 0.446 171 E N 1.214 121.349 120.200 -0.108 0.000 2.110 171 E HA -0.082 4.376 4.350 0.180 0.000 0.193 171 E C 2.260 178.748 176.600 -0.186 0.000 0.988 171 E CA 0.995 57.276 56.400 -0.197 0.000 0.804 171 E CB -0.240 29.470 29.700 0.017 0.000 0.745 171 E HN 0.625 nan 8.360 nan 0.000 0.458 172 E N 0.290 120.466 120.200 -0.041 0.000 2.107 172 E HA -0.080 4.378 4.350 0.180 0.000 0.191 172 E C 2.014 178.602 176.600 -0.020 0.000 0.982 172 E CA 0.818 57.224 56.400 0.009 0.000 0.809 172 E CB -0.116 29.641 29.700 0.095 0.000 0.756 172 E HN 0.270 nan 8.360 nan 0.000 0.459 173 A N 1.479 124.283 122.820 -0.028 0.000 1.858 173 A HA -0.174 4.254 4.320 0.180 0.000 0.216 173 A C 2.212 179.733 177.584 -0.105 0.000 1.190 173 A CA 1.100 53.137 52.037 0.001 0.000 0.617 173 A CB -0.663 18.355 19.000 0.029 0.000 0.827 173 A HN 0.123 nan 8.150 nan 0.000 0.443 174 I N -0.572 119.879 120.570 -0.198 0.000 2.151 174 I HA -0.303 3.975 4.170 0.180 0.000 0.243 174 I C 2.581 178.561 176.117 -0.229 0.000 1.080 174 I CA 1.959 63.112 61.300 -0.245 0.000 1.339 174 I CB -0.436 37.176 38.000 -0.646 0.000 1.039 174 I HN 0.524 nan 8.210 nan 0.000 0.409 175 E N 0.816 120.856 120.200 -0.267 0.000 2.118 175 E HA -0.288 4.170 4.350 0.180 0.000 0.195 175 E C 2.144 178.750 176.600 0.010 0.000 0.992 175 E CA 1.361 57.731 56.400 -0.050 0.000 0.804 175 E CB 0.024 29.735 29.700 0.018 0.000 0.741 175 E HN 0.442 nan 8.360 nan 0.000 0.458 176 E N -0.229 119.974 120.200 0.004 0.000 2.107 176 E HA -0.167 4.291 4.350 0.180 0.000 0.191 176 E C 2.100 178.732 176.600 0.053 0.000 0.982 176 E CA 0.868 57.312 56.400 0.073 0.000 0.809 176 E CB 0.031 29.829 29.700 0.163 0.000 0.756 176 E HN 0.330 nan 8.360 nan 0.000 0.459 177 M N 0.516 120.026 119.600 -0.151 0.000 2.117 177 M HA -0.154 4.435 4.480 0.180 0.000 0.262 177 M C 2.114 178.360 176.300 -0.089 0.000 1.065 177 M CA 1.238 56.334 55.300 -0.339 0.000 1.114 177 M CB -0.173 32.069 32.600 -0.597 0.000 1.361 177 M HN -0.016 nan 8.290 nan 0.000 0.408 178 E N 0.570 120.773 120.200 0.005 0.000 2.077 178 E HA -0.165 4.293 4.350 0.180 0.000 0.193 178 E C 2.064 178.705 176.600 0.067 0.000 0.989 178 E CA 1.326 57.778 56.400 0.087 0.000 0.800 178 E CB -0.241 29.567 29.700 0.179 0.000 0.746 178 E HN 0.521 nan 8.360 nan 0.000 0.452 179 R N 0.670 121.207 120.500 0.063 0.000 2.148 179 R HA -0.070 4.378 4.340 0.180 0.000 0.227 179 R C 1.581 177.913 176.300 0.052 0.000 1.103 179 R CA 0.992 57.127 56.100 0.059 0.000 0.983 179 R CB 0.061 30.397 30.300 0.060 0.000 0.874 179 R HN 0.087 nan 8.270 nan 0.000 0.451 180 D N -0.263 120.174 120.400 0.061 0.000 2.349 180 D HA 0.021 4.769 4.640 0.180 0.000 0.224 180 D C 0.678 177.000 176.300 0.038 0.000 1.029 180 D CA 0.828 54.867 54.000 0.066 0.000 0.879 180 D CB 0.219 41.100 40.800 0.136 0.000 0.906 180 D HN 0.363 nan 8.370 nan 0.000 0.528 181 G N 1.708 110.523 108.800 0.026 0.000 2.350 181 G HA2 -0.294 3.774 3.960 0.180 0.000 0.298 181 G HA3 -0.294 3.774 3.960 0.180 0.000 0.298 181 G C 0.232 175.126 174.900 -0.009 0.000 1.037 181 G CA 0.020 45.127 45.100 0.011 0.000 1.074 181 G HN 0.293 nan 8.290 nan 0.000 0.511 182 L N -0.976 120.229 121.223 -0.030 0.000 2.453 182 L HA 0.349 4.797 4.340 0.180 0.000 0.261 182 L C 1.658 178.482 176.870 -0.077 0.000 1.179 182 L CA -0.429 54.376 54.840 -0.058 0.000 0.813 182 L CB 0.552 42.552 42.059 -0.099 0.000 1.110 182 L HN 0.321 nan 8.230 nan 0.000 0.466 183 E N 0.563 120.715 120.200 -0.080 0.000 2.075 183 E HA 0.042 4.500 4.350 0.180 0.000 0.190 183 E C 0.522 177.056 176.600 -0.111 0.000 0.969 183 E CA 0.440 56.793 56.400 -0.078 0.000 0.815 183 E CB 0.410 30.073 29.700 -0.062 0.000 0.776 183 E HN 0.364 nan 8.360 nan 0.000 0.457 184 R N 0.472 120.896 120.500 -0.126 0.000 2.494 184 R HA 0.571 5.019 4.340 0.180 0.000 0.305 184 R C -1.719 174.435 176.300 -0.244 0.000 0.959 184 R CA -0.299 55.712 56.100 -0.148 0.000 0.864 184 R CB 1.663 31.919 30.300 -0.072 0.000 1.159 184 R HN 0.007 nan 8.270 nan 0.000 0.446 185 A N 6.020 128.597 122.820 -0.405 0.000 2.335 185 A HA 0.543 4.971 4.320 0.180 0.000 0.304 185 A C -0.849 176.509 177.584 -0.376 0.000 1.118 185 A CA -0.742 50.885 52.037 -0.682 0.000 0.757 185 A CB 0.819 18.815 19.000 -1.673 0.000 1.188 185 A HN 0.718 nan 8.150 nan 0.000 0.460 186 I N 2.434 122.930 120.570 -0.124 0.000 2.382 186 I HA 0.437 4.715 4.170 0.180 0.000 0.286 186 I C 0.655 176.922 176.117 0.249 0.000 1.002 186 I CA -0.495 60.866 61.300 0.102 0.000 1.135 186 I CB 2.017 40.025 38.000 0.013 0.000 1.288 186 I HN 0.714 nan 8.210 nan 0.000 0.448 187 A N 7.501 130.584 122.820 0.440 0.000 2.544 187 A HA 0.255 4.683 4.320 0.180 0.000 0.301 187 A C -0.421 177.340 177.584 0.295 0.000 1.368 187 A CA 0.030 52.335 52.037 0.446 0.000 1.045 187 A CB -0.399 18.871 19.000 0.451 0.000 1.129 187 A HN 0.749 nan 8.150 nan 0.000 0.540 188 F N 4.016 124.031 119.950 0.109 0.000 2.309 188 F HA 0.195 4.828 4.527 0.177 0.000 0.366 188 F C 0.978 176.864 175.800 0.144 0.000 1.104 188 F CA -0.678 57.348 58.000 0.043 0.000 1.179 188 F CB 0.460 39.436 39.000 -0.040 0.000 1.437 188 F HN 0.535 nan 8.300 nan 0.000 0.528 189 T N 3.304 118.160 114.554 0.504 0.000 2.937 189 T HA -0.046 4.412 4.350 0.180 0.000 0.316 189 T C 0.849 175.760 174.700 0.352 0.000 1.079 189 T CA -0.061 62.281 62.100 0.404 0.000 1.131 189 T CB 0.883 70.034 68.868 0.472 0.000 1.000 189 T HN 0.631 nan 8.240 nan 0.000 0.549 190 Q N 2.909 122.809 119.800 0.167 0.000 2.220 190 Q HA 0.125 4.573 4.340 0.180 0.000 0.205 190 Q C -0.989 175.012 176.000 0.001 0.000 0.865 190 Q CA 0.202 56.068 55.803 0.106 0.000 0.960 190 Q CB 0.274 28.985 28.738 -0.045 0.000 1.097 190 Q HN 0.726 nan 8.270 nan 0.000 0.493 191 Y N 0.418 120.842 120.300 0.206 0.000 2.434 191 Y HA 0.228 4.885 4.550 0.179 0.000 0.341 191 Y C -1.453 174.347 175.900 -0.168 0.000 0.965 191 Y CA -2.261 55.883 58.100 0.074 0.000 1.205 191 Y CB 1.247 39.771 38.460 0.107 0.000 1.121 191 Y HN 0.027 nan 8.280 nan 0.000 0.507 192 P HA -0.185 nan 4.420 nan 0.000 0.216 192 P C -0.251 176.842 177.300 -0.344 0.000 1.150 192 P CA 1.454 63.907 63.100 -1.079 0.000 0.843 192 P CB 0.258 31.394 31.700 -0.939 0.000 0.787 193 Q N -0.617 119.160 119.800 -0.039 0.000 2.322 193 Q HA 0.187 4.635 4.340 0.180 0.000 0.265 193 Q C -0.987 175.184 176.000 0.285 0.000 0.985 193 Q CA -1.153 54.712 55.803 0.104 0.000 0.849 193 Q CB 0.595 29.332 28.738 -0.001 0.000 1.274 193 Q HN 0.187 nan 8.270 nan 0.000 0.449 194 Y N 1.927 122.326 120.300 0.165 0.000 2.526 194 Y HA 0.200 4.852 4.550 0.170 0.000 0.330 194 Y C -0.263 175.741 175.900 0.173 0.000 1.156 194 Y CA 0.783 58.977 58.100 0.157 0.000 1.419 194 Y CB 0.887 39.419 38.460 0.120 0.000 1.250 194 Y HN 0.758 nan 8.280 nan 0.000 0.540 195 S N 4.479 119.954 115.700 -0.376 0.000 2.547 195 S HA 0.268 4.846 4.470 0.180 0.000 0.281 195 S C 0.228 174.489 174.600 -0.566 0.000 1.118 195 S CA -0.945 57.081 58.200 -0.290 0.000 0.947 195 S CB 0.606 63.552 63.200 -0.423 0.000 1.053 195 S HN 0.960 nan 8.310 nan 0.000 0.482 196 C N 2.868 122.025 119.300 -0.238 0.000 2.419 196 C HA -0.022 4.547 4.460 0.180 0.000 0.281 196 C C 2.876 177.742 174.990 -0.207 0.000 1.336 196 C CA 1.205 60.127 59.018 -0.159 0.000 1.770 196 C CB -1.732 26.020 27.740 0.020 0.000 1.929 196 C HN 0.965 nan 8.230 nan 0.000 0.509 197 S N 0.851 116.403 115.700 -0.247 0.000 2.461 197 S HA -0.089 4.489 4.470 0.180 0.000 0.228 197 S C 1.395 175.835 174.600 -0.267 0.000 1.005 197 S CA 1.606 59.673 58.200 -0.221 0.000 0.942 197 S CB -0.598 62.460 63.200 -0.237 0.000 0.776 197 S HN 0.782 nan 8.310 nan 0.000 0.514 198 T N -0.983 113.315 114.554 -0.426 0.000 3.587 198 T HA 0.135 4.593 4.350 0.180 0.000 0.221 198 T C 1.851 176.321 174.700 -0.383 0.000 0.921 198 T CA 0.920 62.696 62.100 -0.540 0.000 1.426 198 T CB -1.266 66.905 68.868 -1.161 0.000 1.340 198 T HN 0.162 nan 8.240 nan 0.000 0.423 199 T N 1.715 115.994 114.554 -0.459 0.000 2.684 199 T HA 0.028 4.486 4.350 0.180 0.000 0.267 199 T C 2.210 176.799 174.700 -0.185 0.000 1.036 199 T CA 1.682 63.651 62.100 -0.219 0.000 1.148 199 T CB -1.247 67.472 68.868 -0.248 0.000 0.863 199 T HN 0.619 nan 8.240 nan 0.000 0.436 200 G N 0.633 109.207 108.800 -0.376 0.000 2.491 200 G HA2 -0.267 3.801 3.960 0.180 0.000 0.218 200 G HA3 -0.267 3.801 3.960 0.180 0.000 0.218 200 G C 1.872 176.772 174.900 -0.000 0.000 1.180 200 G CA 1.404 46.463 45.100 -0.069 0.000 0.774 200 G HN 0.532 nan 8.290 nan 0.000 0.562 201 S N -0.098 115.568 115.700 -0.055 0.000 2.368 201 S HA -0.153 4.425 4.470 0.180 0.000 0.225 201 S C 2.590 177.192 174.600 0.003 0.000 1.030 201 S CA 1.957 60.148 58.200 -0.015 0.000 0.999 201 S CB -0.560 62.621 63.200 -0.030 0.000 0.844 201 S HN 0.353 nan 8.310 nan 0.000 0.459 202 S N 0.488 116.186 115.700 -0.003 0.000 2.368 202 S HA 0.030 4.608 4.470 0.180 0.000 0.225 202 S C 1.814 176.465 174.600 0.085 0.000 1.030 202 S CA 1.350 59.571 58.200 0.035 0.000 0.999 202 S CB -0.506 62.746 63.200 0.087 0.000 0.844 202 S HN 0.583 nan 8.310 nan 0.000 0.459 203 L N 1.384 122.681 121.223 0.124 0.000 2.093 203 L HA -0.064 4.384 4.340 0.180 0.000 0.208 203 L C 2.302 179.301 176.870 0.214 0.000 1.085 203 L CA 0.866 55.837 54.840 0.219 0.000 0.755 203 L CB -0.704 41.494 42.059 0.231 0.000 0.904 203 L HN 0.292 nan 8.230 nan 0.000 0.435 204 N N 0.638 119.426 118.700 0.148 0.000 2.166 204 N HA -0.157 4.691 4.740 0.180 0.000 0.186 204 N C 1.904 177.471 175.510 0.095 0.000 1.019 204 N CA 1.503 54.638 53.050 0.141 0.000 0.856 204 N CB -0.246 38.304 38.487 0.106 0.000 0.993 204 N HN 0.307 nan 8.380 nan 0.000 0.426 205 A N 1.289 124.136 122.820 0.045 0.000 1.933 205 A HA -0.083 4.345 4.320 0.180 0.000 0.218 205 A C 2.309 179.857 177.584 -0.060 0.000 1.175 205 A CA 0.920 52.953 52.037 -0.006 0.000 0.628 205 A CB -0.600 18.389 19.000 -0.018 0.000 0.814 205 A HN 0.223 nan 8.150 nan 0.000 0.444 206 I N -1.960 118.566 120.570 -0.073 0.000 2.252 206 I HA -0.239 4.039 4.170 0.180 0.000 0.245 206 I C 2.516 178.405 176.117 -0.380 0.000 1.102 206 I CA 1.785 62.953 61.300 -0.220 0.000 1.385 206 I CB -0.510 37.368 38.000 -0.204 0.000 1.064 206 I HN 0.566 nan 8.210 nan 0.000 0.414 207 Y N 2.159 122.132 120.300 -0.545 0.000 2.181 207 Y HA -0.179 4.480 4.550 0.181 0.000 0.288 207 Y C 2.661 178.336 175.900 -0.375 0.000 1.146 207 Y CA 1.434 59.050 58.100 -0.805 0.000 1.164 207 Y CB -0.315 37.803 38.460 -0.571 0.000 0.982 207 Y HN -0.055 nan 8.280 nan 0.000 0.515 208 R N -1.065 119.157 120.500 -0.462 0.000 2.115 208 R HA -0.203 4.245 4.340 0.180 0.000 0.230 208 R C 2.115 178.206 176.300 -0.349 0.000 1.111 208 R CA 1.507 57.344 56.100 -0.438 0.000 0.976 208 R CB -0.872 29.339 30.300 -0.149 0.000 0.870 208 R HN 0.523 nan 8.270 nan 0.000 0.445 209 Y N 0.518 120.577 120.300 -0.401 0.000 2.128 209 Y HA -0.305 4.353 4.550 0.180 0.000 0.284 209 Y C 1.726 177.371 175.900 -0.425 0.000 1.154 209 Y CA 1.594 59.450 58.100 -0.406 0.000 1.149 209 Y CB -0.485 37.669 38.460 -0.510 0.000 0.976 209 Y HN -0.009 nan 8.280 nan 0.000 0.505 210 Y N -0.052 120.066 120.300 -0.303 0.000 2.220 210 Y HA -0.205 4.453 4.550 0.179 0.000 0.291 210 Y C 2.681 178.370 175.900 -0.351 0.000 1.129 210 Y CA 1.375 59.294 58.100 -0.302 0.000 1.161 210 Y CB -0.576 37.808 38.460 -0.128 0.000 0.997 210 Y HN 0.215 nan 8.280 nan 0.000 0.522 211 N N 0.966 119.462 118.700 -0.340 0.000 2.443 211 N HA -0.196 4.653 4.740 0.180 0.000 0.184 211 N C 1.471 176.827 175.510 -0.258 0.000 1.037 211 N CA 1.560 54.396 53.050 -0.356 0.000 0.896 211 N CB 0.085 38.153 38.487 -0.699 0.000 0.959 211 N HN 0.685 nan 8.380 nan 0.000 0.442 212 Q N -0.976 118.646 119.800 -0.297 0.000 2.394 212 Q HA 0.097 4.545 4.340 0.180 0.000 0.218 212 Q C 1.681 177.528 176.000 -0.256 0.000 0.907 212 Q CA 0.256 55.914 55.803 -0.242 0.000 0.919 212 Q CB -0.381 28.218 28.738 -0.231 0.000 1.051 212 Q HN 0.014 nan 8.270 nan 0.000 0.538 213 V N 1.879 121.560 119.914 -0.388 0.000 3.444 213 V HA 0.118 4.346 4.120 0.180 0.000 0.271 213 V C 0.947 176.937 176.094 -0.174 0.000 1.188 213 V CA 1.370 63.455 62.300 -0.359 0.000 1.168 213 V CB -1.013 30.434 31.823 -0.627 0.000 0.810 213 V HN 0.679 nan 8.190 nan 0.000 0.500 214 G N 2.083 110.804 108.800 -0.132 0.000 2.366 214 G HA2 -0.295 3.773 3.960 0.180 0.000 0.299 214 G HA3 -0.295 3.773 3.960 0.180 0.000 0.299 214 G C 0.156 175.043 174.900 -0.021 0.000 1.020 214 G CA 0.801 45.863 45.100 -0.064 0.000 1.026 214 G HN 1.012 nan 8.290 nan 0.000 0.512 215 R N -2.104 118.403 120.500 0.012 0.000 2.633 215 R HA 0.505 4.953 4.340 0.180 0.000 0.255 215 R C -0.596 175.775 176.300 0.118 0.000 1.106 215 R CA -1.349 54.785 56.100 0.057 0.000 0.959 215 R CB 0.884 31.220 30.300 0.061 0.000 1.259 215 R HN -0.036 nan 8.270 nan 0.000 0.453 216 K N 2.008 122.449 120.400 0.068 0.000 2.319 216 K HA 0.259 4.687 4.320 0.180 0.000 0.265 216 K C -2.134 174.458 176.600 -0.014 0.000 1.000 216 K CA -1.844 54.451 56.287 0.013 0.000 0.943 216 K CB 0.283 32.778 32.500 -0.007 0.000 0.950 216 K HN 0.442 nan 8.250 nan 0.000 0.485 217 P HA -0.018 nan 4.420 nan 0.000 0.269 217 P C 0.488 177.811 177.300 0.038 0.000 1.217 217 P CA 0.297 63.263 63.100 -0.223 0.000 0.783 217 P CB 0.361 31.828 31.700 -0.388 0.000 0.898 218 T N -2.689 111.947 114.554 0.136 0.000 3.092 218 T HA 0.399 4.857 4.350 0.180 0.000 0.258 218 T C 0.409 175.131 174.700 0.035 0.000 1.031 218 T CA -0.063 62.085 62.100 0.079 0.000 0.925 218 T CB -0.415 68.510 68.868 0.095 0.000 1.036 218 T HN 0.178 nan 8.240 nan 0.000 0.544 219 M N 0.779 120.395 119.600 0.028 0.000 2.644 219 M HA 0.507 5.095 4.480 0.180 0.000 0.304 219 M C -0.905 175.332 176.300 -0.105 0.000 1.215 219 M CA -0.970 54.273 55.300 -0.095 0.000 0.871 219 M CB 2.628 35.080 32.600 -0.248 0.000 1.740 219 M HN -0.240 nan 8.290 nan 0.000 0.464 220 K N 1.252 121.570 120.400 -0.136 0.000 2.284 220 K HA 0.282 4.710 4.320 0.180 0.000 0.287 220 K C -1.533 175.014 176.600 -0.088 0.000 1.081 220 K CA -0.038 56.208 56.287 -0.068 0.000 0.910 220 K CB 0.621 33.092 32.500 -0.048 0.000 1.088 220 K HN 0.426 nan 8.250 nan 0.000 0.478 221 W N 1.412 122.701 121.300 -0.019 0.000 2.359 221 W HA 0.256 5.023 4.660 0.179 0.000 0.344 221 W C 0.596 177.233 176.519 0.198 0.000 1.170 221 W CA 0.177 57.583 57.345 0.101 0.000 1.296 221 W CB 1.439 30.938 29.460 0.064 0.000 1.197 221 W HN 0.610 nan 8.180 nan 0.000 0.618 222 S N 0.239 116.353 115.700 0.689 0.000 2.611 222 S HA 0.717 5.295 4.470 0.180 0.000 0.268 222 S C -1.131 173.762 174.600 0.488 0.000 1.156 222 S CA -0.939 57.611 58.200 0.583 0.000 0.817 222 S CB 1.869 65.346 63.200 0.462 0.000 1.122 222 S HN 0.487 nan 8.310 nan 0.000 0.466 223 T N 0.445 115.133 114.554 0.222 0.000 2.956 223 T HA 0.614 5.072 4.350 0.180 0.000 0.312 223 T C -1.607 173.016 174.700 -0.128 0.000 1.151 223 T CA -0.692 61.367 62.100 -0.068 0.000 1.024 223 T CB 0.925 69.504 68.868 -0.481 0.000 1.140 223 T HN 0.674 nan 8.240 nan 0.000 0.473 224 I N 5.246 125.687 120.570 -0.216 0.000 2.377 224 I HA 0.257 4.535 4.170 0.180 0.000 0.282 224 I C 1.027 177.242 176.117 0.163 0.000 1.091 224 I CA -0.535 60.660 61.300 -0.176 0.000 1.207 224 I CB 0.933 38.590 38.000 -0.573 0.000 1.429 224 I HN 0.728 nan 8.210 nan 0.000 0.491 225 D N 6.336 126.845 120.400 0.183 0.000 2.355 225 D HA -0.037 4.711 4.640 0.180 0.000 0.218 225 D C 0.571 177.154 176.300 0.471 0.000 1.004 225 D CA 0.149 54.334 54.000 0.308 0.000 0.880 225 D CB 0.533 41.461 40.800 0.213 0.000 0.911 225 D HN 0.558 nan 8.370 nan 0.000 0.528 226 R N -1.086 119.710 120.500 0.495 0.000 2.753 226 R HA 0.332 4.780 4.340 0.180 0.000 0.272 226 R C -1.756 174.921 176.300 0.629 0.000 1.034 226 R CA -1.041 55.358 56.100 0.498 0.000 0.869 226 R CB 0.210 30.711 30.300 0.334 0.000 1.264 226 R HN 0.151 nan 8.270 nan 0.000 0.481 227 W N 0.448 121.885 121.300 0.228 0.000 0.769 227 W HA 0.217 4.994 4.660 0.195 0.000 0.324 227 W C -2.713 173.934 176.519 0.214 0.000 0.907 227 W CA -1.369 56.106 57.345 0.216 0.000 1.089 227 W CB -0.400 29.202 29.460 0.236 0.000 1.121 227 W HN 0.524 nan 8.180 nan 0.000 0.499 228 P HA -0.114 nan 4.420 nan 0.000 0.223 228 P C 1.195 178.542 177.300 0.078 0.000 1.151 228 P CA 2.196 65.306 63.100 0.016 0.000 0.787 228 P CB 0.068 31.771 31.700 0.006 0.000 0.788 229 T N -5.679 108.972 114.554 0.162 0.000 3.288 229 T HA 0.057 4.515 4.350 0.180 0.000 0.293 229 T C 0.577 175.407 174.700 0.216 0.000 1.008 229 T CA -0.520 61.666 62.100 0.145 0.000 0.929 229 T CB -1.083 67.833 68.868 0.081 0.000 1.152 229 T HN 0.089 nan 8.240 nan 0.000 0.517 230 H N 3.154 122.380 119.070 0.261 0.000 3.070 230 H HA -0.041 4.622 4.556 0.178 0.000 0.313 230 H C 1.751 177.197 175.328 0.197 0.000 0.997 230 H CA 0.926 57.134 56.048 0.267 0.000 1.438 230 H CB 0.688 30.649 29.762 0.332 0.000 1.455 230 H HN 0.554 nan 8.280 nan 0.000 0.575 231 H N 5.161 124.061 119.070 -0.284 0.000 2.426 231 H HA -0.137 4.526 4.556 0.178 0.000 0.298 231 H C 1.569 176.938 175.328 0.069 0.000 1.107 231 H CA 1.391 57.380 56.048 -0.098 0.000 1.298 231 H CB -0.094 29.576 29.762 -0.154 0.000 1.377 231 H HN 0.586 nan 8.280 nan 0.000 0.519 232 L N -0.004 120.993 121.223 -0.377 0.000 2.240 232 L HA -0.057 4.391 4.340 0.180 0.000 0.211 232 L C 2.767 179.702 176.870 0.107 0.000 1.106 232 L CA 0.432 55.204 54.840 -0.113 0.000 0.793 232 L CB -0.237 41.754 42.059 -0.112 0.000 0.927 232 L HN 0.187 nan 8.230 nan 0.000 0.446 233 L N 0.069 121.465 121.223 0.288 0.000 2.027 233 L HA -0.173 4.275 4.340 0.180 0.000 0.206 233 L C 2.386 179.399 176.870 0.238 0.000 1.074 233 L CA 1.722 56.740 54.840 0.297 0.000 0.745 233 L CB -0.336 42.011 42.059 0.480 0.000 0.898 233 L HN 0.028 nan 8.230 nan 0.000 0.433 234 I N -0.140 120.579 120.570 0.248 0.000 2.226 234 I HA -0.310 3.968 4.170 0.180 0.000 0.245 234 I C 2.580 178.794 176.117 0.162 0.000 1.100 234 I CA 1.653 63.086 61.300 0.221 0.000 1.374 234 I CB -1.400 36.678 38.000 0.131 0.000 1.057 234 I HN 0.569 nan 8.210 nan 0.000 0.413 235 Q N 0.152 120.013 119.800 0.103 0.000 2.084 235 Q HA -0.213 4.235 4.340 0.180 0.000 0.202 235 Q C 2.626 178.645 176.000 0.030 0.000 0.978 235 Q CA 2.278 58.121 55.803 0.066 0.000 0.844 235 Q CB -0.011 28.759 28.738 0.053 0.000 0.898 235 Q HN 0.500 nan 8.270 nan 0.000 0.426 236 C N -0.114 119.165 119.300 -0.035 0.000 2.413 236 C HA -0.146 4.422 4.460 0.180 0.000 0.276 236 C C 2.313 177.134 174.990 -0.283 0.000 1.236 236 C CA 0.777 59.663 59.018 -0.220 0.000 1.735 236 C CB -1.274 26.273 27.740 -0.321 0.000 2.031 236 C HN 0.585 nan 8.230 nan 0.000 0.474 237 F N 1.270 121.155 119.950 -0.109 0.000 2.102 237 F HA -0.160 4.484 4.527 0.196 0.000 0.298 237 F C 2.575 178.376 175.800 0.003 0.000 1.105 237 F CA 1.349 59.311 58.000 -0.063 0.000 1.239 237 F CB -0.535 38.461 39.000 -0.007 0.000 0.991 237 F HN 0.178 nan 8.300 nan 0.000 0.474 238 A N 0.045 122.987 122.820 0.203 0.000 1.883 238 A HA -0.222 4.206 4.320 0.180 0.000 0.217 238 A C 1.878 179.527 177.584 0.108 0.000 1.186 238 A CA 2.156 54.267 52.037 0.123 0.000 0.624 238 A CB -0.854 18.191 19.000 0.075 0.000 0.822 238 A HN 0.277 nan 8.150 nan 0.000 0.444 239 D N -0.895 119.568 120.400 0.104 0.000 2.104 239 D HA -0.145 4.603 4.640 0.180 0.000 0.194 239 D C 1.770 178.193 176.300 0.204 0.000 0.994 239 D CA 1.620 55.698 54.000 0.130 0.000 0.830 239 D CB -0.529 40.353 40.800 0.137 0.000 0.959 239 D HN 0.570 nan 8.370 nan 0.000 0.452 240 H N 0.112 119.195 119.070 0.023 0.000 2.387 240 H HA 0.032 4.697 4.556 0.181 0.000 0.299 240 H C 2.281 177.624 175.328 0.026 0.000 1.090 240 H CA 0.480 56.538 56.048 0.016 0.000 1.332 240 H CB -0.435 29.335 29.762 0.013 0.000 1.386 240 H HN 0.189 nan 8.280 nan 0.000 0.516 241 I N -0.193 120.481 120.570 0.174 0.000 2.179 241 I HA -0.252 4.026 4.170 0.180 0.000 0.242 241 I C 2.124 178.264 176.117 0.037 0.000 1.088 241 I CA 0.935 62.285 61.300 0.082 0.000 1.357 241 I CB -0.245 37.786 38.000 0.052 0.000 1.051 241 I HN 0.147 nan 8.210 nan 0.000 0.409 242 L N 1.010 122.253 121.223 0.033 0.000 1.989 242 L HA -0.252 4.196 4.340 0.180 0.000 0.211 242 L C 2.704 179.546 176.870 -0.047 0.000 1.071 242 L CA 1.867 56.706 54.840 -0.001 0.000 0.749 242 L CB -0.767 41.297 42.059 0.008 0.000 0.890 242 L HN 0.323 nan 8.230 nan 0.000 0.431 243 K N -0.162 120.197 120.400 -0.068 0.000 2.211 243 K HA -0.244 4.184 4.320 0.180 0.000 0.204 243 K C 1.864 178.234 176.600 -0.383 0.000 1.047 243 K CA 1.731 57.898 56.287 -0.199 0.000 0.935 243 K CB -0.178 32.226 32.500 -0.160 0.000 0.728 243 K HN 0.112 nan 8.250 nan 0.000 0.452 244 E N 1.391 121.499 120.200 -0.154 0.000 2.107 244 E HA 0.003 4.461 4.350 0.180 0.000 0.191 244 E C 1.937 178.610 176.600 0.123 0.000 0.982 244 E CA 0.748 57.130 56.400 -0.030 0.000 0.809 244 E CB -0.144 29.621 29.700 0.108 0.000 0.756 244 E HN 0.354 nan 8.360 nan 0.000 0.459 245 L N 0.689 121.973 121.223 0.103 0.000 2.083 245 L HA -0.187 4.261 4.340 0.180 0.000 0.209 245 L C 1.589 178.552 176.870 0.154 0.000 1.083 245 L CA 1.246 56.177 54.840 0.152 0.000 0.752 245 L CB -0.339 41.712 42.059 -0.012 0.000 0.899 245 L HN 0.113 nan 8.230 nan 0.000 0.433 246 D N -1.236 119.153 120.400 -0.018 0.000 2.309 246 D HA -0.153 4.595 4.640 0.180 0.000 0.212 246 D C 1.975 178.296 176.300 0.035 0.000 0.968 246 D CA 0.959 54.935 54.000 -0.040 0.000 0.882 246 D CB -0.080 40.637 40.800 -0.139 0.000 0.918 246 D HN 0.368 nan 8.370 nan 0.000 0.503 247 H N -0.993 118.137 119.070 0.100 0.000 2.535 247 H HA 0.090 4.754 4.556 0.180 0.000 0.273 247 H C 0.484 175.802 175.328 -0.018 0.000 0.983 247 H CA -0.060 55.992 56.048 0.007 0.000 1.238 247 H CB -0.260 29.457 29.762 -0.074 0.000 1.412 247 H HN 0.119 nan 8.280 nan 0.000 0.562 248 F N 1.393 121.395 119.950 0.086 0.000 2.444 248 F HA 0.207 4.842 4.527 0.180 0.000 0.331 248 F C -1.492 174.328 175.800 0.033 0.000 1.167 248 F CA -2.196 55.831 58.000 0.044 0.000 1.262 248 F CB 0.034 39.044 39.000 0.018 0.000 1.196 248 F HN -0.106 nan 8.300 nan 0.000 0.583 249 P HA 0.015 nan 4.420 nan 0.000 0.268 249 P C 0.395 177.766 177.300 0.120 0.000 1.204 249 P CA 0.006 63.181 63.100 0.124 0.000 0.768 249 P CB 0.487 32.245 31.700 0.098 0.000 0.842 250 L N 3.101 124.372 121.223 0.080 0.000 2.051 250 L HA -0.267 4.181 4.340 0.180 0.000 0.214 250 L C 1.906 178.803 176.870 0.044 0.000 1.076 250 L CA 2.038 56.913 54.840 0.058 0.000 0.758 250 L CB -1.515 40.568 42.059 0.041 0.000 0.890 250 L HN 0.419 nan 8.230 nan 0.000 0.433 251 E N -0.031 120.194 120.200 0.043 0.000 2.265 251 E HA -0.134 4.324 4.350 0.180 0.000 0.196 251 E C 2.065 178.682 176.600 0.027 0.000 0.996 251 E CA 1.532 57.951 56.400 0.030 0.000 0.832 251 E CB -0.491 29.226 29.700 0.029 0.000 0.756 251 E HN 0.593 nan 8.360 nan 0.000 0.491 252 K N 0.887 121.314 120.400 0.044 0.000 2.374 252 K HA 0.273 4.701 4.320 0.180 0.000 0.202 252 K C 1.663 178.238 176.600 -0.041 0.000 1.040 252 K CA 0.325 56.626 56.287 0.023 0.000 1.085 252 K CB -0.311 32.235 32.500 0.077 0.000 0.873 252 K HN 0.059 nan 8.250 nan 0.000 0.539 253 R N 0.702 121.186 120.500 -0.027 0.000 2.112 253 R HA -0.144 4.304 4.340 0.180 0.000 0.242 253 R C 1.996 178.218 176.300 -0.131 0.000 1.137 253 R CA 2.475 58.520 56.100 -0.092 0.000 0.944 253 R CB -0.315 29.968 30.300 -0.028 0.000 0.857 253 R HN 0.415 nan 8.270 nan 0.000 0.435 254 S N 0.069 115.725 115.700 -0.073 0.000 2.423 254 S HA -0.133 4.445 4.470 0.180 0.000 0.231 254 S C 1.534 176.089 174.600 -0.075 0.000 1.014 254 S CA 1.305 59.467 58.200 -0.063 0.000 0.965 254 S CB -0.076 63.105 63.200 -0.032 0.000 0.785 254 S HN 0.419 nan 8.310 nan 0.000 0.495 255 E N 1.574 121.724 120.200 -0.083 0.000 2.435 255 E HA 0.028 4.486 4.350 0.180 0.000 0.195 255 E C 0.142 176.670 176.600 -0.120 0.000 1.029 255 E CA 0.052 56.406 56.400 -0.077 0.000 0.865 255 E CB -0.129 29.542 29.700 -0.048 0.000 0.833 255 E HN 0.128 nan 8.360 nan 0.000 0.510 256 V N 2.308 122.092 119.914 -0.215 0.000 2.617 256 V HA 0.023 4.251 4.120 0.180 0.000 0.304 256 V C 0.419 176.391 176.094 -0.202 0.000 1.040 256 V CA 0.244 62.350 62.300 -0.323 0.000 1.149 256 V CB 0.656 32.078 31.823 -0.668 0.000 0.914 256 V HN 0.247 nan 8.190 nan 0.000 0.487 257 V N 4.788 124.611 119.914 -0.152 0.000 2.483 257 V HA 0.628 4.856 4.120 0.180 0.000 0.295 257 V C -0.284 175.749 176.094 -0.102 0.000 1.035 257 V CA -0.752 61.493 62.300 -0.091 0.000 0.896 257 V CB 1.519 33.307 31.823 -0.059 0.000 0.986 257 V HN 0.609 nan 8.190 nan 0.000 0.447 258 I N 5.418 125.940 120.570 -0.079 0.000 2.315 258 I HA 0.383 4.661 4.170 0.180 0.000 0.291 258 I C -0.337 175.689 176.117 -0.150 0.000 1.006 258 I CA -0.290 60.904 61.300 -0.176 0.000 1.265 258 I CB 1.340 39.173 38.000 -0.279 0.000 1.387 258 I HN 0.466 nan 8.210 nan 0.000 0.475 259 L N 7.091 128.195 121.223 -0.199 0.000 2.277 259 L HA 0.421 4.869 4.340 0.180 0.000 0.284 259 L C -0.663 176.072 176.870 -0.226 0.000 1.028 259 L CA -0.464 54.301 54.840 -0.125 0.000 0.835 259 L CB 0.600 42.611 42.059 -0.080 0.000 1.215 259 L HN 0.430 nan 8.230 nan 0.000 0.425 260 F N 1.715 121.588 119.950 -0.128 0.000 2.438 260 F HA 0.188 4.836 4.527 0.201 0.000 0.356 260 F C 0.887 176.510 175.800 -0.296 0.000 1.099 260 F CA 0.288 58.147 58.000 -0.235 0.000 1.185 260 F CB 1.450 40.265 39.000 -0.308 0.000 1.115 260 F HN 0.316 nan 8.300 nan 0.000 0.526 261 S N 3.202 118.828 115.700 -0.124 0.000 2.530 261 S HA 0.836 5.414 4.470 0.180 0.000 0.322 261 S C -0.532 173.931 174.600 -0.229 0.000 1.085 261 S CA -0.471 57.629 58.200 -0.166 0.000 1.096 261 S CB 0.455 63.628 63.200 -0.046 0.000 0.988 261 S HN 0.769 nan 8.310 nan 0.000 0.466 262 A N 3.576 126.236 122.820 -0.267 0.000 2.350 262 A HA 0.642 5.070 4.320 0.180 0.000 0.318 262 A C -0.567 177.196 177.584 0.297 0.000 1.132 262 A CA -0.658 51.307 52.037 -0.121 0.000 0.811 262 A CB 0.588 19.473 19.000 -0.192 0.000 1.313 262 A HN 0.905 nan 8.150 nan 0.000 0.454 263 H N 1.050 120.361 119.070 0.402 0.000 2.886 263 H HA 0.256 4.916 4.556 0.174 0.000 0.329 263 H C 0.609 176.341 175.328 0.672 0.000 1.044 263 H CA 1.018 57.380 56.048 0.523 0.000 1.456 263 H CB 0.982 31.028 29.762 0.473 0.000 1.464 263 H HN 0.639 nan 8.280 nan 0.000 0.573 264 S N 3.817 119.986 115.700 0.782 0.000 2.600 264 S HA 0.434 5.012 4.470 0.180 0.000 0.265 264 S C -0.172 174.840 174.600 0.687 0.000 1.325 264 S CA -0.684 57.957 58.200 0.735 0.000 1.002 264 S CB 0.330 63.925 63.200 0.659 0.000 0.921 264 S HN 0.568 nan 8.310 nan 0.000 0.554 265 L N 2.567 123.951 121.223 0.269 0.000 2.371 265 L HA 0.518 4.966 4.340 0.180 0.000 0.262 265 L C -2.530 174.033 176.870 -0.511 0.000 1.006 265 L CA -2.595 52.144 54.840 -0.169 0.000 0.818 265 L CB 2.225 44.167 42.059 -0.195 0.000 1.354 265 L HN 0.464 nan 8.230 nan 0.000 0.415 266 P HA 0.157 nan 4.420 nan 0.000 0.271 266 P C 0.482 177.502 177.300 -0.467 0.000 1.218 266 P CA -0.430 62.000 63.100 -1.117 0.000 0.780 266 P CB 0.540 31.627 31.700 -1.021 0.000 0.901 267 M N 1.545 120.976 119.600 -0.282 0.000 2.346 267 M HA -0.123 4.465 4.480 0.180 0.000 0.263 267 M C 1.778 177.989 176.300 -0.147 0.000 1.064 267 M CA 1.784 56.989 55.300 -0.158 0.000 1.083 267 M CB -1.802 30.754 32.600 -0.074 0.000 1.399 267 M HN 0.412 nan 8.290 nan 0.000 0.435 268 S N -0.609 114.989 115.700 -0.170 0.000 2.402 268 S HA -0.061 4.517 4.470 0.180 0.000 0.229 268 S C 1.950 176.472 174.600 -0.130 0.000 1.021 268 S CA 1.179 59.302 58.200 -0.128 0.000 0.974 268 S CB -0.818 62.309 63.200 -0.122 0.000 0.800 268 S HN 0.286 nan 8.310 nan 0.000 0.484 269 V N 1.388 121.194 119.914 -0.179 0.000 2.407 269 V HA -0.038 4.190 4.120 0.180 0.000 0.245 269 V C 2.644 178.670 176.094 -0.113 0.000 1.041 269 V CA 1.206 63.415 62.300 -0.152 0.000 1.040 269 V CB -0.544 31.156 31.823 -0.206 0.000 0.671 269 V HN 0.433 nan 8.190 nan 0.000 0.455 270 V N 0.863 120.699 119.914 -0.130 0.000 2.295 270 V HA -0.237 3.991 4.120 0.180 0.000 0.246 270 V C 2.232 178.289 176.094 -0.063 0.000 1.049 270 V CA 2.081 64.325 62.300 -0.094 0.000 1.024 270 V CB -0.827 30.922 31.823 -0.124 0.000 0.648 270 V HN 0.576 nan 8.190 nan 0.000 0.447 271 N N 0.759 119.419 118.700 -0.067 0.000 2.453 271 N HA -0.144 4.704 4.740 0.180 0.000 0.183 271 N C 1.786 177.276 175.510 -0.033 0.000 1.041 271 N CA 1.070 54.093 53.050 -0.045 0.000 0.900 271 N CB -0.341 38.119 38.487 -0.044 0.000 0.961 271 N HN 0.686 nan 8.380 nan 0.000 0.443 272 R N -0.558 119.920 120.500 -0.036 0.000 2.299 272 R HA 0.209 4.657 4.340 0.180 0.000 0.197 272 R C 0.771 177.066 176.300 -0.008 0.000 0.971 272 R CA 0.831 56.917 56.100 -0.022 0.000 1.030 272 R CB 0.105 30.389 30.300 -0.026 0.000 0.932 272 R HN -0.006 nan 8.270 nan 0.000 0.477 273 G N 0.918 109.714 108.800 -0.006 0.000 2.141 273 G HA2 -0.213 3.855 3.960 0.180 0.000 0.164 273 G HA3 -0.213 3.855 3.960 0.180 0.000 0.164 273 G C -0.695 174.225 174.900 0.033 0.000 1.009 273 G CA -0.130 44.976 45.100 0.010 0.000 0.677 273 G HN 0.427 nan 8.290 nan 0.000 0.508 274 D N 0.625 121.044 120.400 0.031 0.000 2.493 274 D HA 0.182 4.930 4.640 0.180 0.000 0.240 274 D C -0.540 175.831 176.300 0.118 0.000 1.142 274 D CA -0.651 53.394 54.000 0.074 0.000 0.872 274 D CB 1.283 42.102 40.800 0.033 0.000 1.173 274 D HN 0.139 nan 8.370 nan 0.000 0.467 275 P HA -0.092 nan 4.420 nan 0.000 0.226 275 P C 0.995 178.425 177.300 0.217 0.000 1.153 275 P CA 0.454 63.664 63.100 0.185 0.000 0.777 275 P CB 0.038 31.868 31.700 0.216 0.000 0.794 276 Y N 2.026 122.389 120.300 0.105 0.000 1.993 276 Y HA -0.236 4.448 4.550 0.222 0.000 0.267 276 Y C -0.719 175.260 175.900 0.132 0.000 1.155 276 Y CA 2.494 60.654 58.100 0.100 0.000 1.105 276 Y CB -1.967 36.525 38.460 0.053 0.000 0.960 276 Y HN 0.061 nan 8.280 nan 0.000 0.486 277 P HA -0.255 nan 4.420 nan 0.000 0.216 277 P C 1.605 178.953 177.300 0.080 0.000 1.157 277 P CA 2.477 65.618 63.100 0.067 0.000 0.880 277 P CB -0.236 31.445 31.700 -0.032 0.000 0.791 278 Q N 0.139 119.969 119.800 0.049 0.000 2.084 278 Q HA -0.211 4.237 4.340 0.180 0.000 0.202 278 Q C 1.971 177.971 176.000 0.001 0.000 0.978 278 Q CA 1.772 57.595 55.803 0.034 0.000 0.844 278 Q CB -0.393 28.366 28.738 0.036 0.000 0.898 278 Q HN 0.385 nan 8.270 nan 0.000 0.426 279 E N -0.554 119.642 120.200 -0.008 0.000 2.072 279 E HA -0.103 4.355 4.350 0.180 0.000 0.190 279 E C 2.147 178.680 176.600 -0.112 0.000 0.982 279 E CA 1.104 57.486 56.400 -0.030 0.000 0.803 279 E CB 0.136 29.850 29.700 0.023 0.000 0.755 279 E HN 0.143 nan 8.360 nan 0.000 0.453 280 V N 1.239 121.033 119.914 -0.199 0.000 2.407 280 V HA -0.251 3.977 4.120 0.180 0.000 0.248 280 V C 2.252 178.192 176.094 -0.257 0.000 1.055 280 V CA 1.807 63.931 62.300 -0.292 0.000 1.049 280 V CB -0.402 31.174 31.823 -0.412 0.000 0.662 280 V HN 0.197 nan 8.190 nan 0.000 0.455 281 S N 0.116 115.730 115.700 -0.142 0.000 2.399 281 S HA -0.163 4.415 4.470 0.180 0.000 0.231 281 S C 2.194 176.694 174.600 -0.167 0.000 1.022 281 S CA 1.357 59.478 58.200 -0.131 0.000 0.983 281 S CB -0.420 62.772 63.200 -0.013 0.000 0.803 281 S HN 0.669 nan 8.310 nan 0.000 0.480 282 A N 1.385 124.129 122.820 -0.126 0.000 1.898 282 A HA -0.089 4.339 4.320 0.180 0.000 0.216 282 A C 2.331 179.817 177.584 -0.163 0.000 1.181 282 A CA 1.938 53.910 52.037 -0.108 0.000 0.620 282 A CB -1.316 17.652 19.000 -0.053 0.000 0.819 282 A HN 0.472 nan 8.150 nan 0.000 0.442 283 T N -0.155 114.277 114.554 -0.204 0.000 2.684 283 T HA -0.138 4.320 4.350 0.180 0.000 0.267 283 T C 1.879 176.332 174.700 -0.411 0.000 1.036 283 T CA 1.614 63.567 62.100 -0.244 0.000 1.148 283 T CB -0.527 68.177 68.868 -0.273 0.000 0.863 283 T HN 0.144 nan 8.240 nan 0.000 0.436 284 V N 1.409 120.974 119.914 -0.583 0.000 2.287 284 V HA -0.220 4.008 4.120 0.180 0.000 0.248 284 V C 2.699 178.337 176.094 -0.760 0.000 1.053 284 V CA 1.910 63.621 62.300 -0.981 0.000 1.027 284 V CB -0.701 30.505 31.823 -1.027 0.000 0.646 284 V HN 0.356 nan 8.190 nan 0.000 0.447 285 Q N -0.028 119.506 119.800 -0.444 0.000 2.084 285 Q HA -0.183 4.265 4.340 0.180 0.000 0.202 285 Q C 2.256 178.110 176.000 -0.243 0.000 0.978 285 Q CA 1.636 57.276 55.803 -0.271 0.000 0.844 285 Q CB -0.283 28.392 28.738 -0.106 0.000 0.898 285 Q HN 0.331 nan 8.270 nan 0.000 0.426 286 K N -0.535 119.740 120.400 -0.209 0.000 2.057 286 K HA -0.068 4.360 4.320 0.180 0.000 0.207 286 K C 1.996 178.498 176.600 -0.165 0.000 1.049 286 K CA 1.175 57.378 56.287 -0.139 0.000 0.931 286 K CB -0.552 31.900 32.500 -0.079 0.000 0.714 286 K HN 0.174 nan 8.250 nan 0.000 0.440 287 V N 1.402 121.180 119.914 -0.227 0.000 2.307 287 V HA -0.256 3.972 4.120 0.180 0.000 0.245 287 V C 2.459 178.425 176.094 -0.213 0.000 1.045 287 V CA 1.414 63.616 62.300 -0.164 0.000 1.024 287 V CB -0.353 31.375 31.823 -0.159 0.000 0.651 287 V HN 0.263 nan 8.190 nan 0.000 0.449 288 M N -0.607 118.772 119.600 -0.368 0.000 2.159 288 M HA -0.147 4.441 4.480 0.180 0.000 0.263 288 M C 2.107 177.960 176.300 -0.744 0.000 1.063 288 M CA 1.477 56.488 55.300 -0.482 0.000 1.110 288 M CB -1.218 31.038 32.600 -0.573 0.000 1.374 288 M HN 0.441 nan 8.290 nan 0.000 0.411 289 E N -0.323 119.522 120.200 -0.591 0.000 2.072 289 E HA -0.194 4.264 4.350 0.180 0.000 0.191 289 E C 2.183 178.620 176.600 -0.273 0.000 0.985 289 E CA 0.885 56.995 56.400 -0.484 0.000 0.801 289 E CB -0.105 29.501 29.700 -0.157 0.000 0.750 289 E HN 0.395 nan 8.360 nan 0.000 0.452 290 R N 0.641 121.031 120.500 -0.184 0.000 2.115 290 R HA -0.071 4.377 4.340 0.180 0.000 0.230 290 R C 1.895 178.141 176.300 -0.090 0.000 1.111 290 R CA 0.780 56.825 56.100 -0.090 0.000 0.976 290 R CB 0.010 30.286 30.300 -0.040 0.000 0.870 290 R HN 0.155 nan 8.270 nan 0.000 0.445 291 L N 0.784 121.921 121.223 -0.142 0.000 2.599 291 L HA 0.088 4.536 4.340 0.180 0.000 0.230 291 L C 0.011 176.822 176.870 -0.100 0.000 1.141 291 L CA 0.413 55.195 54.840 -0.097 0.000 0.877 291 L CB -0.114 41.895 42.059 -0.084 0.000 1.009 291 L HN 0.259 nan 8.230 nan 0.000 0.447 292 E N -1.054 119.048 120.200 -0.163 0.000 2.476 292 E HA -0.295 4.163 4.350 0.180 0.000 0.251 292 E C -0.667 175.997 176.600 0.107 0.000 1.130 292 E CA 0.386 56.769 56.400 -0.028 0.000 0.736 292 E CB -1.801 27.927 29.700 0.047 0.000 1.298 292 E HN 0.486 nan 8.360 nan 0.000 0.400 293 Y N -3.539 116.791 120.300 0.049 0.000 3.225 293 Y HA -0.380 4.272 4.550 0.171 0.000 0.211 293 Y C 2.086 178.021 175.900 0.059 0.000 1.223 293 Y CA 0.539 58.687 58.100 0.080 0.000 1.284 293 Y CB -2.865 35.646 38.460 0.086 0.000 1.367 293 Y HN 0.651 nan 8.280 nan 0.000 0.566 294 C N -2.623 116.744 119.300 0.111 0.000 2.419 294 C HA 0.025 4.593 4.460 0.180 0.000 0.281 294 C C 1.044 176.069 174.990 0.059 0.000 1.336 294 C CA 0.766 59.825 59.018 0.069 0.000 1.770 294 C CB -0.895 26.859 27.740 0.023 0.000 1.929 294 C HN 0.646 nan 8.230 nan 0.000 0.509 295 N N 0.235 118.984 118.700 0.082 0.000 2.357 295 N HA 0.633 5.481 4.740 0.180 0.000 0.284 295 N C -2.920 172.675 175.510 0.142 0.000 1.236 295 N CA -1.032 52.053 53.050 0.057 0.000 0.774 295 N CB 1.648 40.126 38.487 -0.016 0.000 1.534 295 N HN 0.154 nan 8.380 nan 0.000 0.478 296 P HA 0.226 nan 4.420 nan 0.000 0.276 296 P C -1.530 175.845 177.300 0.126 0.000 1.244 296 P CA 0.021 63.162 63.100 0.069 0.000 0.801 296 P CB 0.691 32.379 31.700 -0.020 0.000 1.006 297 Y N -1.781 118.557 120.300 0.064 0.000 2.744 297 Y HA 0.836 5.479 4.550 0.155 0.000 0.330 297 Y C -1.178 174.771 175.900 0.081 0.000 1.263 297 Y CA -1.419 56.730 58.100 0.082 0.000 1.065 297 Y CB 1.106 39.709 38.460 0.239 0.000 1.306 297 Y HN 0.397 nan 8.280 nan 0.000 0.459 298 R N 1.093 121.747 120.500 0.256 0.000 2.594 298 R HA 0.593 5.041 4.340 0.180 0.000 0.265 298 R C -2.534 173.921 176.300 0.259 0.000 1.070 298 R CA -0.709 55.472 56.100 0.136 0.000 0.909 298 R CB 1.886 32.192 30.300 0.009 0.000 1.243 298 R HN 0.943 nan 8.270 nan 0.000 0.455 299 L N 5.289 126.598 121.223 0.145 0.000 2.257 299 L HA 0.679 5.127 4.340 0.180 0.000 0.290 299 L C -0.869 175.828 176.870 -0.288 0.000 1.044 299 L CA -0.376 54.412 54.840 -0.086 0.000 0.810 299 L CB 1.201 43.145 42.059 -0.192 0.000 1.193 299 L HN 0.507 nan 8.230 nan 0.000 0.425 300 V N 1.767 121.437 119.914 -0.407 0.000 3.113 300 V HA 0.775 5.003 4.120 0.180 0.000 0.316 300 V C -1.317 174.387 176.094 -0.649 0.000 1.125 300 V CA -0.836 61.236 62.300 -0.381 0.000 1.026 300 V CB 1.678 33.447 31.823 -0.091 0.000 1.080 300 V HN 0.786 nan 8.190 nan 0.000 0.444 301 W N 0.834 122.180 121.300 0.076 0.000 2.785 301 W HA 0.784 5.423 4.660 -0.035 0.000 0.333 301 W C -0.180 176.388 176.519 0.083 0.000 1.062 301 W CA -0.438 56.974 57.345 0.111 0.000 1.233 301 W CB 1.417 30.981 29.460 0.174 0.000 1.413 301 W HN 0.920 nan 8.180 nan 0.000 0.489 302 Q N -0.056 119.907 119.800 0.272 0.000 2.385 302 Q HA 0.747 5.195 4.340 0.180 0.000 0.262 302 Q C 0.209 176.220 176.000 0.019 0.000 1.050 302 Q CA -0.716 55.189 55.803 0.170 0.000 0.903 302 Q CB 1.690 30.561 28.738 0.221 0.000 1.325 302 Q HN 0.496 nan 8.270 nan 0.000 0.485 303 S N -1.437 114.245 115.700 -0.031 0.000 3.315 303 S HA -0.176 4.402 4.470 0.180 0.000 0.283 303 S C -0.042 174.372 174.600 -0.310 0.000 1.279 303 S CA 1.294 59.388 58.200 -0.177 0.000 0.984 303 S CB -1.601 61.305 63.200 -0.489 0.000 1.184 303 S HN 0.720 nan 8.310 nan 0.000 0.653 304 K N 1.355 121.487 120.400 -0.446 0.000 2.448 304 K HA 0.422 4.850 4.320 0.180 0.000 0.278 304 K C -0.218 175.873 176.600 -0.849 0.000 1.009 304 K CA 0.202 55.788 56.287 -1.168 0.000 0.995 304 K CB 0.791 32.773 32.500 -0.863 0.000 0.917 304 K HN 0.173 nan 8.250 nan 0.000 0.481 305 V N 3.459 122.768 119.914 -1.009 0.000 2.841 305 V HA 0.724 4.952 4.120 0.180 0.000 0.310 305 V C -0.379 175.636 176.094 -0.131 0.000 1.090 305 V CA 0.802 62.908 62.300 -0.324 0.000 0.930 305 V CB 1.219 33.006 31.823 -0.060 0.000 1.014 305 V HN 1.229 nan 8.190 nan 0.000 0.425 306 G N 6.322 115.102 108.800 -0.033 0.000 2.685 306 G HA2 -0.050 4.018 3.960 0.180 0.000 0.387 306 G HA3 -0.050 4.018 3.960 0.180 0.000 0.387 306 G C -2.094 172.836 174.900 0.050 0.000 1.324 306 G CA -0.007 45.134 45.100 0.067 0.000 0.878 306 G HN 0.932 nan 8.290 nan 0.000 0.527 307 P HA 0.256 nan 4.420 nan 0.000 0.264 307 P C 0.690 178.066 177.300 0.128 0.000 1.259 307 P CA 0.143 63.290 63.100 0.079 0.000 0.841 307 P CB 0.236 31.971 31.700 0.059 0.000 1.232 308 M N 1.070 120.799 119.600 0.215 0.000 2.198 308 M HA 0.298 4.886 4.480 0.180 0.000 0.315 308 M C -2.286 174.226 176.300 0.353 0.000 1.134 308 M CA -2.579 52.864 55.300 0.239 0.000 1.171 308 M CB -1.031 31.700 32.600 0.219 0.000 1.413 308 M HN -0.230 nan 8.290 nan 0.000 0.467 309 P HA 0.160 nan 4.420 nan 0.000 0.276 309 P C -1.308 176.167 177.300 0.292 0.000 1.243 309 P CA 0.066 63.302 63.100 0.227 0.000 0.768 309 P CB 0.350 32.108 31.700 0.097 0.000 0.856 310 W N 2.613 123.910 121.300 -0.005 0.000 2.820 310 W HA 0.470 5.233 4.660 0.171 0.000 0.350 310 W C -0.472 176.011 176.519 -0.060 0.000 1.116 310 W CA -0.828 56.505 57.345 -0.020 0.000 1.146 310 W CB 0.540 30.011 29.460 0.018 0.000 1.433 310 W HN 0.141 nan 8.180 nan 0.000 0.561 311 L N 2.560 123.840 121.223 0.095 0.000 2.410 311 L HA 0.592 5.040 4.340 0.180 0.000 0.273 311 L C 0.244 177.065 176.870 -0.082 0.000 1.144 311 L CA 0.702 55.456 54.840 -0.142 0.000 0.863 311 L CB -0.462 41.298 42.059 -0.498 0.000 1.140 311 L HN 0.453 nan 8.230 nan 0.000 0.463 312 G N 4.957 113.770 108.800 0.022 0.000 3.075 312 G HA2 0.651 4.719 3.960 0.180 0.000 0.253 312 G HA3 0.651 4.719 3.960 0.180 0.000 0.253 312 G C -2.813 172.289 174.900 0.336 0.000 1.353 312 G CA -1.040 44.182 45.100 0.203 0.000 1.051 312 G HN 0.615 nan 8.290 nan 0.000 0.553 313 P HA 0.133 nan 4.420 nan 0.000 0.272 313 P C -0.762 176.686 177.300 0.246 0.000 1.230 313 P CA -0.002 63.225 63.100 0.212 0.000 0.788 313 P CB 0.894 32.674 31.700 0.132 0.000 0.949 314 Q N 0.111 119.989 119.800 0.130 0.000 2.293 314 Q HA 0.127 4.575 4.340 0.180 0.000 0.251 314 Q C 1.389 177.389 176.000 -0.001 0.000 0.930 314 Q CA -0.121 55.734 55.803 0.086 0.000 0.893 314 Q CB 0.431 29.176 28.738 0.012 0.000 1.215 314 Q HN 0.417 nan 8.270 nan 0.000 0.425 315 T N 1.658 116.196 114.554 -0.028 0.000 2.652 315 T HA -0.198 4.260 4.350 0.180 0.000 0.267 315 T C 1.244 175.742 174.700 -0.336 0.000 1.039 315 T CA 1.828 63.851 62.100 -0.130 0.000 1.153 315 T CB -0.266 68.567 68.868 -0.058 0.000 0.863 315 T HN 0.797 nan 8.240 nan 0.000 0.428 316 D N 1.860 121.909 120.400 -0.585 0.000 2.104 316 D HA -0.167 4.582 4.640 0.180 0.000 0.194 316 D C 1.835 177.941 176.300 -0.325 0.000 0.994 316 D CA 1.327 54.882 54.000 -0.742 0.000 0.830 316 D CB -0.700 39.643 40.800 -0.761 0.000 0.959 316 D HN 0.463 nan 8.370 nan 0.000 0.452 317 E N 0.238 120.321 120.200 -0.195 0.000 2.150 317 E HA -0.077 4.381 4.350 0.180 0.000 0.193 317 E C 2.164 178.712 176.600 -0.086 0.000 0.985 317 E CA 1.022 57.358 56.400 -0.106 0.000 0.814 317 E CB -0.043 29.622 29.700 -0.058 0.000 0.752 317 E HN 0.248 nan 8.360 nan 0.000 0.466 318 S N 0.902 116.547 115.700 -0.092 0.000 2.387 318 S HA -0.068 4.510 4.470 0.180 0.000 0.226 318 S C 2.044 176.600 174.600 -0.074 0.000 1.026 318 S CA 0.587 58.749 58.200 -0.063 0.000 0.972 318 S CB -0.074 63.096 63.200 -0.050 0.000 0.814 318 S HN 0.191 nan 8.310 nan 0.000 0.477 319 I N 1.546 122.049 120.570 -0.112 0.000 2.179 319 I HA -0.216 4.062 4.170 0.180 0.000 0.242 319 I C 2.553 178.629 176.117 -0.069 0.000 1.088 319 I CA 1.274 62.519 61.300 -0.091 0.000 1.357 319 I CB -0.268 37.656 38.000 -0.127 0.000 1.051 319 I HN 0.237 nan 8.210 nan 0.000 0.409 320 K N 1.082 121.433 120.400 -0.082 0.000 2.097 320 K HA -0.151 4.277 4.320 0.180 0.000 0.206 320 K C 2.097 178.673 176.600 -0.040 0.000 1.049 320 K CA 1.588 57.841 56.287 -0.055 0.000 0.933 320 K CB -0.328 32.136 32.500 -0.059 0.000 0.717 320 K HN 0.380 nan 8.250 nan 0.000 0.442 321 G N 1.307 110.082 108.800 -0.042 0.000 2.402 321 G HA2 -0.210 3.858 3.960 0.180 0.000 0.216 321 G HA3 -0.210 3.858 3.960 0.180 0.000 0.216 321 G C 1.490 176.374 174.900 -0.026 0.000 1.162 321 G CA 0.655 45.737 45.100 -0.029 0.000 0.777 321 G HN 0.205 nan 8.290 nan 0.000 0.539 322 L N 0.055 121.261 121.223 -0.029 0.000 2.012 322 L HA -0.150 4.298 4.340 0.180 0.000 0.210 322 L C 3.092 179.950 176.870 -0.019 0.000 1.073 322 L CA 0.967 55.792 54.840 -0.025 0.000 0.748 322 L CB -0.594 41.449 42.059 -0.027 0.000 0.891 322 L HN 0.255 nan 8.230 nan 0.000 0.431 323 C N 0.075 119.365 119.300 -0.018 0.000 2.413 323 C HA -0.163 4.405 4.460 0.180 0.000 0.276 323 C C 2.542 177.526 174.990 -0.011 0.000 1.236 323 C CA 0.800 59.811 59.018 -0.012 0.000 1.735 323 C CB -0.857 26.876 27.740 -0.011 0.000 2.031 323 C HN 0.511 nan 8.230 nan 0.000 0.474 324 E N -0.125 120.067 120.200 -0.014 0.000 2.401 324 E HA -0.137 4.321 4.350 0.180 0.000 0.199 324 E C 1.584 178.178 176.600 -0.011 0.000 1.023 324 E CA 0.632 57.025 56.400 -0.012 0.000 0.859 324 E CB -0.108 29.585 29.700 -0.013 0.000 0.780 324 E HN 0.640 nan 8.360 nan 0.000 0.523 325 R N -0.772 119.721 120.500 -0.013 0.000 2.546 325 R HA 0.157 4.605 4.340 0.180 0.000 0.320 325 R C 0.818 177.110 176.300 -0.012 0.000 1.021 325 R CA 0.374 56.466 56.100 -0.013 0.000 1.088 325 R CB 1.119 31.410 30.300 -0.015 0.000 1.278 325 R HN 0.190 nan 8.270 nan 0.000 0.557 326 G N 1.497 110.291 108.800 -0.010 0.000 2.176 326 G HA2 -0.247 3.821 3.960 0.180 0.000 0.253 326 G HA3 -0.247 3.821 3.960 0.180 0.000 0.253 326 G C -0.031 174.864 174.900 -0.009 0.000 0.979 326 G CA -0.356 44.739 45.100 -0.008 0.000 0.641 326 G HN 0.094 nan 8.290 nan 0.000 0.530 327 R N 0.709 121.202 120.500 -0.012 0.000 2.565 327 R HA 0.416 4.864 4.340 0.180 0.000 0.286 327 R C 0.801 177.098 176.300 -0.004 0.000 1.256 327 R CA -0.460 55.632 56.100 -0.014 0.000 1.238 327 R CB 0.346 30.632 30.300 -0.022 0.000 1.153 327 R HN 0.419 nan 8.270 nan 0.000 0.553 328 K N 0.854 121.258 120.400 0.007 0.000 2.410 328 K HA 0.129 4.557 4.320 0.180 0.000 0.200 328 K C -0.424 176.208 176.600 0.053 0.000 1.023 328 K CA 0.114 56.415 56.287 0.023 0.000 1.149 328 K CB 0.283 32.795 32.500 0.021 0.000 0.859 328 K HN 0.283 nan 8.250 nan 0.000 0.514 329 N N 1.296 120.026 118.700 0.050 0.000 2.573 329 N HA 0.322 5.170 4.740 0.180 0.000 0.262 329 N C -1.294 174.247 175.510 0.052 0.000 1.029 329 N CA -0.286 52.830 53.050 0.110 0.000 0.882 329 N CB 1.270 39.793 38.487 0.059 0.000 1.204 329 N HN -0.029 nan 8.380 nan 0.000 0.519 330 I N 1.445 122.102 120.570 0.146 0.000 2.530 330 I HA 0.445 4.723 4.170 0.180 0.000 0.297 330 I C -1.017 175.223 176.117 0.205 0.000 1.011 330 I CA -1.164 60.188 61.300 0.086 0.000 1.107 330 I CB 1.820 39.849 38.000 0.049 0.000 1.285 330 I HN 0.224 nan 8.210 nan 0.000 0.436 331 L N 7.211 128.479 121.223 0.074 0.000 2.343 331 L HA 0.558 5.006 4.340 0.180 0.000 0.278 331 L C -1.239 175.611 176.870 -0.034 0.000 0.996 331 L CA -0.158 54.751 54.840 0.115 0.000 0.831 331 L CB 1.184 43.257 42.059 0.023 0.000 1.232 331 L HN 0.439 nan 8.230 nan 0.000 0.413 332 L N 5.673 126.894 121.223 -0.003 0.000 2.334 332 L HA 0.645 5.093 4.340 0.180 0.000 0.277 332 L C -0.667 176.151 176.870 -0.088 0.000 1.075 332 L CA -0.868 53.940 54.840 -0.055 0.000 0.804 332 L CB 1.689 43.756 42.059 0.013 0.000 1.174 332 L HN 0.358 nan 8.230 nan 0.000 0.438 333 V N 3.703 123.513 119.914 -0.172 0.000 2.419 333 V HA 0.255 4.483 4.120 0.180 0.000 0.287 333 V C -2.119 173.929 176.094 -0.077 0.000 1.017 333 V CA -1.237 60.974 62.300 -0.149 0.000 0.844 333 V CB 1.804 33.392 31.823 -0.393 0.000 1.011 333 V HN 0.616 nan 8.190 nan 0.000 0.429 334 P HA 0.120 nan 4.420 nan 0.000 0.241 334 P C 0.827 178.086 177.300 -0.069 0.000 1.760 334 P CA 0.059 63.160 63.100 0.003 0.000 1.081 334 P CB 0.553 32.393 31.700 0.234 0.000 1.975 335 I N 1.976 122.387 120.570 -0.266 0.000 2.850 335 I HA -0.129 4.149 4.170 0.180 0.000 0.266 335 I C 1.580 177.471 176.117 -0.376 0.000 1.257 335 I CA 0.982 61.961 61.300 -0.535 0.000 1.465 335 I CB -0.181 37.555 38.000 -0.440 0.000 1.091 335 I HN 0.210 nan 8.210 nan 0.000 0.467 336 A N -1.170 121.438 122.820 -0.353 0.000 2.564 336 A HA 0.409 4.837 4.320 0.180 0.000 0.279 336 A C 0.142 177.736 177.584 0.018 0.000 1.232 336 A CA -0.390 51.541 52.037 -0.178 0.000 0.950 336 A CB -0.328 18.617 19.000 -0.091 0.000 1.138 336 A HN 0.223 nan 8.150 nan 0.000 0.526 337 F N -1.075 118.996 119.950 0.201 0.000 2.561 337 F HA 0.403 5.047 4.527 0.195 0.000 0.321 337 F C 1.520 177.331 175.800 0.019 0.000 1.065 337 F CA -0.402 57.668 58.000 0.117 0.000 0.934 337 F CB 2.307 41.368 39.000 0.103 0.000 1.215 337 F HN 0.071 nan 8.300 nan 0.000 0.471 338 T N -3.150 111.456 114.554 0.087 0.000 3.010 338 T HA 0.233 4.691 4.350 0.180 0.000 0.257 338 T C 0.119 174.580 174.700 -0.398 0.000 1.020 338 T CA 0.210 62.155 62.100 -0.257 0.000 0.938 338 T CB 0.061 68.802 68.868 -0.212 0.000 1.049 338 T HN 0.574 nan 8.240 nan 0.000 0.522 339 S N -0.171 115.410 115.700 -0.198 0.000 2.615 339 S HA 0.479 5.057 4.470 0.180 0.000 0.269 339 S C -1.883 172.619 174.600 -0.163 0.000 1.161 339 S CA -0.941 57.080 58.200 -0.298 0.000 0.817 339 S CB 1.380 64.483 63.200 -0.161 0.000 1.131 339 S HN 0.055 nan 8.310 nan 0.000 0.467 340 D N 0.836 121.118 120.400 -0.197 0.000 2.400 340 D HA 0.506 5.254 4.640 0.180 0.000 0.238 340 D C 0.329 176.630 176.300 0.001 0.000 1.157 340 D CA 0.489 54.466 54.000 -0.038 0.000 0.889 340 D CB 0.928 41.761 40.800 0.055 0.000 1.199 340 D HN 0.947 nan 8.370 nan 0.000 0.436 341 C N -0.465 118.802 119.300 -0.055 0.000 3.284 341 C HA 0.306 4.874 4.460 0.180 0.000 0.348 341 C C 1.522 176.456 174.990 -0.093 0.000 1.448 341 C CA -0.853 58.112 59.018 -0.089 0.000 1.223 341 C CB -0.190 27.408 27.740 -0.237 0.000 1.588 341 C HN 0.573 nan 8.230 nan 0.000 0.451 342 I N 1.378 121.881 120.570 -0.110 0.000 2.335 342 I HA -0.104 4.174 4.170 0.180 0.000 0.251 342 I C 2.161 178.220 176.117 -0.097 0.000 1.129 342 I CA 1.938 63.125 61.300 -0.188 0.000 1.402 342 I CB -0.371 37.395 38.000 -0.391 0.000 1.069 342 I HN 0.808 nan 8.210 nan 0.000 0.424 343 E N -0.338 119.793 120.200 -0.114 0.000 2.204 343 E HA -0.166 4.292 4.350 0.180 0.000 0.195 343 E C 2.173 178.793 176.600 0.033 0.000 0.990 343 E CA 1.699 58.079 56.400 -0.034 0.000 0.821 343 E CB -0.427 29.241 29.700 -0.053 0.000 0.750 343 E HN 0.735 nan 8.360 nan 0.000 0.477 344 T N -2.402 112.154 114.554 0.003 0.000 3.045 344 T HA 0.119 4.577 4.350 0.180 0.000 0.239 344 T C 1.878 176.579 174.700 0.002 0.000 1.008 344 T CA -0.045 62.088 62.100 0.055 0.000 1.143 344 T CB -0.389 68.536 68.868 0.095 0.000 0.894 344 T HN 0.039 nan 8.240 nan 0.000 0.451 345 L N -0.924 120.297 121.223 -0.003 0.000 2.217 345 L HA 0.143 4.591 4.340 0.180 0.000 0.211 345 L C 2.394 179.264 176.870 -0.000 0.000 1.107 345 L CA 1.305 56.147 54.840 0.002 0.000 0.783 345 L CB -0.374 41.698 42.059 0.022 0.000 0.919 345 L HN 0.299 nan 8.230 nan 0.000 0.442 346 Y N -0.219 119.989 120.300 -0.154 0.000 2.583 346 Y HA 0.005 4.663 4.550 0.179 0.000 0.270 346 Y C 2.524 178.280 175.900 -0.240 0.000 1.113 346 Y CA 0.701 58.688 58.100 -0.189 0.000 1.307 346 Y CB 0.051 38.367 38.460 -0.240 0.000 1.369 346 Y HN -0.041 nan 8.280 nan 0.000 0.506 347 E N 0.454 120.504 120.200 -0.250 0.000 2.023 347 E HA -0.221 4.237 4.350 0.180 0.000 0.196 347 E C 2.087 178.236 176.600 -0.751 0.000 1.003 347 E CA 2.151 58.220 56.400 -0.551 0.000 0.809 347 E CB -0.349 29.166 29.700 -0.307 0.000 0.755 347 E HN 0.517 nan 8.360 nan 0.000 0.449 348 L N 0.613 121.641 121.223 -0.324 0.000 2.044 348 L HA -0.164 4.284 4.340 0.180 0.000 0.205 348 L C 2.212 179.021 176.870 -0.103 0.000 1.075 348 L CA 0.978 55.750 54.840 -0.114 0.000 0.747 348 L CB -0.333 41.760 42.059 0.056 0.000 0.903 348 L HN 0.135 nan 8.230 nan 0.000 0.435 349 D N -0.040 120.285 120.400 -0.125 0.000 2.123 349 D HA -0.062 4.686 4.640 0.180 0.000 0.200 349 D C 2.226 178.436 176.300 -0.150 0.000 0.976 349 D CA 1.282 55.222 54.000 -0.101 0.000 0.831 349 D CB 0.226 40.985 40.800 -0.069 0.000 0.974 349 D HN 0.297 nan 8.370 nan 0.000 0.469 350 I N 0.179 120.586 120.570 -0.273 0.000 2.681 350 I HA -0.038 4.240 4.170 0.180 0.000 0.247 350 I C 2.367 178.259 176.117 -0.375 0.000 1.091 350 I CA 0.172 61.283 61.300 -0.314 0.000 1.442 350 I CB -0.057 37.711 38.000 -0.386 0.000 1.219 350 I HN -0.142 nan 8.210 nan 0.000 0.451 351 E N 0.565 120.379 120.200 -0.644 0.000 2.058 351 E HA -0.240 4.218 4.350 0.180 0.000 0.194 351 E C 2.071 178.575 176.600 -0.160 0.000 0.997 351 E CA 1.953 58.038 56.400 -0.524 0.000 0.801 351 E CB 0.094 29.316 29.700 -0.797 0.000 0.746 351 E HN 0.410 nan 8.360 nan 0.000 0.450 352 Y N -0.777 119.427 120.300 -0.160 0.000 2.353 352 Y HA 0.163 4.821 4.550 0.179 0.000 0.294 352 Y C 2.541 178.394 175.900 -0.078 0.000 1.135 352 Y CA 0.347 58.390 58.100 -0.096 0.000 1.176 352 Y CB -0.520 37.898 38.460 -0.070 0.000 1.124 352 Y HN -0.068 nan 8.280 nan 0.000 0.537 353 S N -0.143 115.600 115.700 0.072 0.000 2.453 353 S HA -0.097 4.481 4.470 0.180 0.000 0.231 353 S C 1.677 176.268 174.600 -0.015 0.000 1.005 353 S CA 0.973 59.185 58.200 0.020 0.000 0.949 353 S CB -0.054 63.144 63.200 -0.003 0.000 0.774 353 S HN 0.494 nan 8.310 nan 0.000 0.510 354 Q N -0.163 119.613 119.800 -0.040 0.000 2.389 354 Q HA 0.140 4.588 4.340 0.180 0.000 0.198 354 Q C 2.221 178.203 176.000 -0.031 0.000 0.967 354 Q CA 0.604 56.380 55.803 -0.045 0.000 0.863 354 Q CB -0.179 28.519 28.738 -0.068 0.000 0.987 354 Q HN 0.290 nan 8.270 nan 0.000 0.557 355 V N 1.401 121.292 119.914 -0.038 0.000 2.255 355 V HA -0.215 4.013 4.120 0.180 0.000 0.243 355 V C 2.242 178.339 176.094 0.004 0.000 1.038 355 V CA 1.467 63.755 62.300 -0.020 0.000 1.008 355 V CB -0.563 31.241 31.823 -0.031 0.000 0.645 355 V HN 0.262 nan 8.190 nan 0.000 0.449 356 L N 0.967 122.209 121.223 0.032 0.000 2.012 356 L HA -0.113 4.335 4.340 0.180 0.000 0.210 356 L C 2.479 179.358 176.870 0.014 0.000 1.073 356 L CA 2.420 57.282 54.840 0.036 0.000 0.748 356 L CB -1.006 41.097 42.059 0.073 0.000 0.891 356 L HN 0.245 nan 8.230 nan 0.000 0.431 357 A N -0.406 122.425 122.820 0.018 0.000 1.917 357 A HA -0.266 4.162 4.320 0.180 0.000 0.219 357 A C 2.562 180.146 177.584 0.001 0.000 1.182 357 A CA 2.946 54.988 52.037 0.008 0.000 0.633 357 A CB -1.072 17.933 19.000 0.009 0.000 0.819 357 A HN 0.490 nan 8.150 nan 0.000 0.448 358 K N -1.233 119.166 120.400 -0.002 0.000 2.002 358 K HA -0.063 4.365 4.320 0.180 0.000 0.209 358 K C 2.187 178.785 176.600 -0.003 0.000 1.048 358 K CA 2.422 58.706 56.287 -0.005 0.000 0.930 358 K CB -1.773 30.723 32.500 -0.008 0.000 0.714 358 K HN 0.849 nan 8.250 nan 0.000 0.438 359 E N -0.192 120.007 120.200 -0.002 0.000 2.209 359 E HA -0.135 4.323 4.350 0.180 0.000 0.196 359 E C 1.994 178.591 176.600 -0.004 0.000 0.993 359 E CA 1.549 57.947 56.400 -0.002 0.000 0.819 359 E CB -1.303 28.397 29.700 -0.001 0.000 0.745 359 E HN 0.719 nan 8.360 nan 0.000 0.477 360 C N -0.562 118.735 119.300 -0.005 0.000 2.791 360 C HA 0.569 5.137 4.460 0.180 0.000 0.270 360 C C 1.915 176.903 174.990 -0.004 0.000 1.257 360 C CA -0.187 58.827 59.018 -0.007 0.000 1.699 360 C CB -0.634 27.099 27.740 -0.012 0.000 1.904 360 C HN 0.987 nan 8.230 nan 0.000 0.603 361 G N 1.778 110.577 108.800 -0.002 0.000 2.314 361 G HA2 -0.186 3.882 3.960 0.180 0.000 0.292 361 G HA3 -0.186 3.882 3.960 0.180 0.000 0.292 361 G C 0.100 175.002 174.900 0.004 0.000 1.059 361 G CA 0.551 45.651 45.100 -0.000 0.000 0.982 361 G HN 0.591 nan 8.290 nan 0.000 0.505 362 V N -0.836 119.081 119.914 0.005 0.000 2.924 362 V HA 0.397 4.625 4.120 0.180 0.000 0.305 362 V C 1.387 177.492 176.094 0.018 0.000 1.073 362 V CA 1.042 63.351 62.300 0.014 0.000 1.098 362 V CB 1.155 32.988 31.823 0.017 0.000 1.000 362 V HN 0.571 nan 8.190 nan 0.000 0.484 363 E N 3.195 123.414 120.200 0.032 0.000 2.127 363 E HA 0.156 4.614 4.350 0.180 0.000 0.191 363 E C -0.174 176.452 176.600 0.042 0.000 0.964 363 E CA 0.626 57.047 56.400 0.036 0.000 0.832 363 E CB 0.281 30.008 29.700 0.045 0.000 0.790 363 E HN 0.825 nan 8.360 nan 0.000 0.465 364 N N 0.159 118.907 118.700 0.080 0.000 2.503 364 N HA 0.353 5.201 4.740 0.180 0.000 0.287 364 N C -1.698 173.887 175.510 0.125 0.000 1.096 364 N CA -0.212 52.879 53.050 0.068 0.000 0.936 364 N CB 2.587 41.158 38.487 0.140 0.000 1.570 364 N HN -0.052 nan 8.380 nan 0.000 0.504 365 I N 1.872 122.447 120.570 0.008 0.000 2.478 365 I HA 0.537 4.815 4.170 0.180 0.000 0.287 365 I C -1.137 174.947 176.117 -0.055 0.000 1.042 365 I CA -0.389 60.940 61.300 0.048 0.000 1.067 365 I CB 0.778 38.802 38.000 0.040 0.000 1.233 365 I HN 0.457 nan 8.210 nan 0.000 0.431 366 R N 5.630 126.126 120.500 -0.008 0.000 2.888 366 R HA 0.642 5.090 4.340 0.180 0.000 0.264 366 R C -1.171 175.154 176.300 0.041 0.000 1.045 366 R CA -1.130 54.927 56.100 -0.072 0.000 0.962 366 R CB 2.372 32.510 30.300 -0.271 0.000 1.210 366 R HN 0.509 nan 8.270 nan 0.000 0.479 367 R N 0.460 120.974 120.500 0.023 0.000 2.575 367 R HA 0.511 4.959 4.340 0.180 0.000 0.293 367 R C -1.149 175.183 176.300 0.053 0.000 0.983 367 R CA -0.450 55.675 56.100 0.041 0.000 0.887 367 R CB 1.989 32.309 30.300 0.034 0.000 1.184 367 R HN 0.792 nan 8.270 nan 0.000 0.445 368 A N 3.204 126.064 122.820 0.067 0.000 2.511 368 A HA 0.055 4.483 4.320 0.180 0.000 0.242 368 A C 0.073 177.712 177.584 0.092 0.000 1.069 368 A CA -0.068 52.025 52.037 0.093 0.000 0.763 368 A CB 0.244 19.323 19.000 0.131 0.000 1.001 368 A HN 0.885 nan 8.150 nan 0.000 0.498 369 E N 2.136 122.360 120.200 0.041 0.000 2.442 369 E HA 0.134 4.592 4.350 0.180 0.000 0.262 369 E C -0.142 176.532 176.600 0.123 0.000 1.004 369 E CA -0.014 56.382 56.400 -0.007 0.000 0.928 369 E CB 0.390 29.961 29.700 -0.214 0.000 0.937 369 E HN 0.648 nan 8.360 nan 0.000 0.446 370 S N 3.824 119.516 115.700 -0.013 0.000 2.585 370 S HA 0.054 4.632 4.470 0.180 0.000 0.273 370 S C 1.548 176.022 174.600 -0.210 0.000 1.339 370 S CA -0.637 57.507 58.200 -0.092 0.000 1.028 370 S CB 0.660 63.748 63.200 -0.187 0.000 0.906 370 S HN 0.515 nan 8.310 nan 0.000 0.528 371 L N 1.733 122.711 121.223 -0.408 0.000 2.043 371 L HA -0.273 4.175 4.340 0.180 0.000 0.212 371 L C 1.526 178.056 176.870 -0.567 0.000 1.075 371 L CA 1.001 55.482 54.840 -0.599 0.000 0.752 371 L CB -1.114 40.349 42.059 -0.992 0.000 0.891 371 L HN 0.649 nan 8.230 nan 0.000 0.432 372 N N 0.034 118.259 118.700 -0.792 0.000 1.167 372 N HA -0.290 4.558 4.740 0.180 0.000 0.140 372 N C 1.194 176.426 175.510 -0.463 0.000 0.473 372 N CA 2.309 54.682 53.050 -1.128 0.000 0.991 372 N CB -1.517 35.646 38.487 -2.207 0.000 1.437 372 N HN 0.412 nan 8.380 nan 0.000 0.473 373 G N 0.655 109.273 108.800 -0.304 0.000 3.141 373 G HA2 0.036 4.104 3.960 0.180 0.000 0.218 373 G HA3 0.036 4.104 3.960 0.180 0.000 0.218 373 G C 0.342 175.303 174.900 0.101 0.000 1.170 373 G CA 0.119 45.319 45.100 0.166 0.000 0.769 373 G HN 0.631 nan 8.290 nan 0.000 0.546 374 N N 1.068 119.791 118.700 0.038 0.000 2.365 374 N HA 0.074 4.922 4.740 0.180 0.000 0.265 374 N C -1.263 174.309 175.510 0.103 0.000 1.288 374 N CA -0.958 52.143 53.050 0.084 0.000 0.869 374 N CB 1.432 39.958 38.487 0.065 0.000 1.071 374 N HN -0.097 nan 8.380 nan 0.000 0.480 375 P HA -0.144 nan 4.420 nan 0.000 0.221 375 P C 1.124 178.450 177.300 0.044 0.000 1.145 375 P CA 0.464 63.601 63.100 0.061 0.000 0.795 375 P CB 0.214 31.942 31.700 0.047 0.000 0.775 376 L N -1.721 119.532 121.223 0.050 0.000 2.141 376 L HA -0.035 4.413 4.340 0.180 0.000 0.209 376 L C 2.106 178.988 176.870 0.020 0.000 1.094 376 L CA 1.475 56.330 54.840 0.026 0.000 0.763 376 L CB -1.243 40.831 42.059 0.025 0.000 0.908 376 L HN -0.107 nan 8.230 nan 0.000 0.437 377 F N -0.758 119.136 119.950 -0.094 0.000 2.146 377 F HA -0.212 4.421 4.527 0.177 0.000 0.298 377 F C 2.426 178.166 175.800 -0.101 0.000 1.096 377 F CA 1.660 59.594 58.000 -0.109 0.000 1.275 377 F CB -0.127 38.791 39.000 -0.136 0.000 1.008 377 F HN 0.035 nan 8.300 nan 0.000 0.480 378 S N 0.245 115.886 115.700 -0.097 0.000 2.382 378 S HA -0.234 4.344 4.470 0.180 0.000 0.228 378 S C 1.958 176.423 174.600 -0.224 0.000 1.027 378 S CA 1.454 59.543 58.200 -0.185 0.000 0.991 378 S CB -0.374 62.795 63.200 -0.052 0.000 0.823 378 S HN 0.386 nan 8.310 nan 0.000 0.469 379 K N 1.405 121.713 120.400 -0.153 0.000 2.097 379 K HA -0.046 4.382 4.320 0.180 0.000 0.206 379 K C 2.205 178.685 176.600 -0.200 0.000 1.049 379 K CA 1.114 57.323 56.287 -0.130 0.000 0.933 379 K CB -0.334 32.129 32.500 -0.063 0.000 0.717 379 K HN 0.289 nan 8.250 nan 0.000 0.442 380 A N 1.434 124.078 122.820 -0.293 0.000 1.883 380 A HA -0.149 4.279 4.320 0.180 0.000 0.217 380 A C 2.113 179.333 177.584 -0.606 0.000 1.186 380 A CA 1.439 53.200 52.037 -0.459 0.000 0.624 380 A CB -0.686 18.050 19.000 -0.440 0.000 0.822 380 A HN 0.321 nan 8.150 nan 0.000 0.444 381 L N -0.856 119.997 121.223 -0.617 0.000 2.012 381 L HA -0.227 4.221 4.340 0.180 0.000 0.210 381 L C 3.134 179.868 176.870 -0.226 0.000 1.073 381 L CA 1.224 55.803 54.840 -0.435 0.000 0.748 381 L CB -0.690 41.094 42.059 -0.459 0.000 0.891 381 L HN 0.454 nan 8.230 nan 0.000 0.431 382 A N -0.006 122.683 122.820 -0.219 0.000 1.902 382 A HA -0.295 4.133 4.320 0.180 0.000 0.217 382 A C 1.974 179.488 177.584 -0.117 0.000 1.181 382 A CA 2.170 54.110 52.037 -0.161 0.000 0.623 382 A CB -0.678 18.230 19.000 -0.152 0.000 0.818 382 A HN 0.463 nan 8.150 nan 0.000 0.443 383 D N -0.364 119.969 120.400 -0.111 0.000 2.117 383 D HA -0.110 4.638 4.640 0.180 0.000 0.197 383 D C 1.816 178.102 176.300 -0.023 0.000 0.987 383 D CA 1.177 55.186 54.000 0.015 0.000 0.829 383 D CB -0.196 40.669 40.800 0.109 0.000 0.961 383 D HN 0.417 nan 8.370 nan 0.000 0.460 384 L N -0.454 120.630 121.223 -0.231 0.000 2.017 384 L HA -0.155 4.293 4.340 0.180 0.000 0.208 384 L C 2.603 179.284 176.870 -0.315 0.000 1.073 384 L CA 0.741 55.392 54.840 -0.314 0.000 0.745 384 L CB -0.380 41.316 42.059 -0.605 0.000 0.894 384 L HN 0.035 nan 8.230 nan 0.000 0.432 385 V N -0.848 118.846 119.914 -0.367 0.000 2.261 385 V HA -0.377 3.851 4.120 0.180 0.000 0.246 385 V C 2.418 178.500 176.094 -0.020 0.000 1.047 385 V CA 2.147 64.286 62.300 -0.268 0.000 1.015 385 V CB -0.894 30.805 31.823 -0.206 0.000 0.642 385 V HN 0.553 nan 8.190 nan 0.000 0.446 386 H N 0.235 119.241 119.070 -0.107 0.000 2.289 386 H HA -0.207 4.457 4.556 0.180 0.000 0.294 386 H C 2.448 177.766 175.328 -0.016 0.000 1.095 386 H CA 1.929 57.946 56.048 -0.050 0.000 1.256 386 H CB 0.121 29.852 29.762 -0.053 0.000 1.359 386 H HN 0.428 nan 8.280 nan 0.000 0.487 387 S N -0.510 115.135 115.700 -0.091 0.000 2.447 387 S HA -0.155 4.424 4.470 0.180 0.000 0.233 387 S C 1.935 176.495 174.600 -0.066 0.000 1.006 387 S CA 0.789 58.905 58.200 -0.140 0.000 0.957 387 S CB -0.351 62.826 63.200 -0.038 0.000 0.773 387 S HN 0.576 nan 8.310 nan 0.000 0.507 388 H N 1.086 120.078 119.070 -0.129 0.000 2.363 388 H HA 0.094 4.758 4.556 0.180 0.000 0.301 388 H C 1.963 177.243 175.328 -0.080 0.000 1.074 388 H CA 1.233 57.213 56.048 -0.113 0.000 1.354 388 H CB -0.143 29.515 29.762 -0.173 0.000 1.397 388 H HN 0.359 nan 8.280 nan 0.000 0.516 389 I N 0.913 121.466 120.570 -0.029 0.000 2.202 389 I HA -0.281 3.997 4.170 0.180 0.000 0.242 389 I C 2.707 178.766 176.117 -0.098 0.000 1.091 389 I CA 1.157 62.427 61.300 -0.049 0.000 1.368 389 I CB -0.340 37.701 38.000 0.067 0.000 1.058 389 I HN 0.320 nan 8.210 nan 0.000 0.410 390 Q N 0.390 120.118 119.800 -0.120 0.000 2.135 390 Q HA -0.192 4.256 4.340 0.180 0.000 0.204 390 Q C 2.260 178.189 176.000 -0.118 0.000 0.981 390 Q CA 2.047 57.771 55.803 -0.132 0.000 0.856 390 Q CB -0.169 28.436 28.738 -0.223 0.000 0.902 390 Q HN 0.587 nan 8.270 nan 0.000 0.425 391 S N -0.674 114.944 115.700 -0.136 0.000 2.558 391 S HA 0.011 4.589 4.470 0.180 0.000 0.217 391 S C 0.415 174.936 174.600 -0.132 0.000 0.975 391 S CA 0.471 58.601 58.200 -0.117 0.000 0.912 391 S CB 0.101 63.240 63.200 -0.101 0.000 0.776 391 S HN 0.424 nan 8.310 nan 0.000 0.526 392 N N 1.223 119.817 118.700 -0.177 0.000 2.800 392 N HA -0.186 4.662 4.740 0.180 0.000 0.250 392 N C -0.311 175.076 175.510 -0.204 0.000 1.078 392 N CA 1.080 54.027 53.050 -0.172 0.000 0.804 392 N CB -1.468 36.962 38.487 -0.096 0.000 1.135 392 N HN 0.853 nan 8.380 nan 0.000 0.565 393 E N 0.779 120.796 120.200 -0.305 0.000 2.415 393 E HA -0.031 4.427 4.350 0.180 0.000 0.263 393 E C 0.778 177.269 176.600 -0.181 0.000 0.995 393 E CA 0.148 56.417 56.400 -0.219 0.000 0.915 393 E CB 0.408 30.015 29.700 -0.156 0.000 0.951 393 E HN 0.390 nan 8.360 nan 0.000 0.449 394 L N 3.879 125.110 121.223 0.012 0.000 2.354 394 L HA 0.153 4.601 4.340 0.180 0.000 0.212 394 L C 0.516 177.519 176.870 0.221 0.000 1.091 394 L CA 0.238 55.159 54.840 0.136 0.000 0.828 394 L CB 0.261 42.392 42.059 0.120 0.000 0.973 394 L HN 0.769 nan 8.230 nan 0.000 0.461 395 C N -4.005 115.388 119.300 0.154 0.000 3.176 395 C HA 0.420 4.988 4.460 0.180 0.000 0.343 395 C C 0.225 175.265 174.990 0.084 0.000 1.332 395 C CA -1.247 57.840 59.018 0.115 0.000 1.200 395 C CB 0.677 28.463 27.740 0.077 0.000 1.440 395 C HN 0.242 nan 8.230 nan 0.000 0.458 396 S N 0.773 116.511 115.700 0.064 0.000 2.589 396 S HA 0.278 4.856 4.470 0.180 0.000 0.265 396 S C 0.882 175.494 174.600 0.021 0.000 1.342 396 S CA 0.610 58.840 58.200 0.049 0.000 1.005 396 S CB 0.938 64.165 63.200 0.045 0.000 0.909 396 S HN 1.215 nan 8.310 nan 0.000 0.555 397 K N 0.581 120.991 120.400 0.017 0.000 2.148 397 K HA -0.064 4.364 4.320 0.180 0.000 0.204 397 K C 2.159 178.749 176.600 -0.017 0.000 1.050 397 K CA 1.429 57.719 56.287 0.005 0.000 0.942 397 K CB -0.412 32.093 32.500 0.007 0.000 0.724 397 K HN 0.604 nan 8.250 nan 0.000 0.446 398 Q N 0.118 119.898 119.800 -0.034 0.000 2.135 398 Q HA -0.147 4.301 4.340 0.180 0.000 0.204 398 Q C 1.957 177.875 176.000 -0.136 0.000 0.981 398 Q CA 1.152 56.907 55.803 -0.080 0.000 0.856 398 Q CB -0.373 28.308 28.738 -0.097 0.000 0.902 398 Q HN 0.308 nan 8.270 nan 0.000 0.425 399 L N 1.107 122.248 121.223 -0.138 0.000 2.275 399 L HA -0.110 4.338 4.340 0.180 0.000 0.215 399 L C 2.091 178.929 176.870 -0.053 0.000 1.119 399 L CA 1.929 56.682 54.840 -0.146 0.000 0.790 399 L CB -0.662 41.349 42.059 -0.081 0.000 0.919 399 L HN 0.297 nan 8.230 nan 0.000 0.443 400 T N -3.053 111.487 114.554 -0.024 0.000 3.163 400 T HA 0.004 4.462 4.350 0.180 0.000 0.260 400 T C 0.474 175.169 174.700 -0.009 0.000 1.156 400 T CA 0.112 62.213 62.100 0.001 0.000 1.072 400 T CB -0.362 68.511 68.868 0.009 0.000 0.937 400 T HN 0.083 nan 8.240 nan 0.000 0.528 401 L N 1.547 122.753 121.223 -0.029 0.000 2.342 401 L HA 0.622 5.070 4.340 0.180 0.000 0.276 401 L C -0.538 176.316 176.870 -0.026 0.000 0.997 401 L CA -0.589 54.237 54.840 -0.023 0.000 0.838 401 L CB 1.825 43.870 42.059 -0.023 0.000 1.224 401 L HN 0.001 nan 8.230 nan 0.000 0.416 402 S N 2.498 118.195 115.700 -0.006 0.000 2.632 402 S HA 0.348 4.926 4.470 0.180 0.000 0.267 402 S C -0.108 174.499 174.600 0.012 0.000 1.276 402 S CA -0.568 57.637 58.200 0.009 0.000 0.998 402 S CB 0.631 63.842 63.200 0.018 0.000 0.953 402 S HN 0.795 nan 8.310 nan 0.000 0.547 403 C N 3.382 122.698 119.300 0.026 0.000 2.563 403 C HA 0.075 4.643 4.460 0.180 0.000 0.411 403 C C -0.714 174.283 174.990 0.012 0.000 1.386 403 C CA -0.819 58.213 59.018 0.022 0.000 1.703 403 C CB -0.717 27.040 27.740 0.029 0.000 2.596 403 C HN 0.716 nan 8.230 nan 0.000 0.605 404 P HA -0.094 nan 4.420 nan 0.000 0.217 404 P C 0.579 177.880 177.300 0.002 0.000 1.148 404 P CA 1.425 64.527 63.100 0.004 0.000 0.828 404 P CB 0.068 31.770 31.700 0.002 0.000 0.783 405 L N -1.883 119.340 121.223 0.001 0.000 3.062 405 L HA 0.221 4.669 4.340 0.180 0.000 0.255 405 L C 0.417 177.286 176.870 -0.001 0.000 1.274 405 L CA -0.742 54.097 54.840 -0.002 0.000 1.047 405 L CB -0.063 41.992 42.059 -0.007 0.000 1.402 405 L HN -0.028 nan 8.230 nan 0.000 0.550 406 C N 1.094 120.397 119.300 0.004 0.000 2.648 406 C HA 0.213 4.781 4.460 0.180 0.000 0.419 406 C C 1.847 176.840 174.990 0.004 0.000 1.352 406 C CA -0.145 58.877 59.018 0.007 0.000 1.816 406 C CB 0.323 28.072 27.740 0.016 0.000 2.598 406 C HN 0.464 nan 8.230 nan 0.000 0.598 407 V N 3.332 123.247 119.914 0.002 0.000 3.427 407 V HA 0.305 4.533 4.120 0.180 0.000 0.305 407 V C 0.616 176.713 176.094 0.005 0.000 1.412 407 V CA 0.175 62.477 62.300 0.002 0.000 1.086 407 V CB -0.920 30.901 31.823 -0.003 0.000 0.964 407 V HN 0.856 nan 8.190 nan 0.000 0.439 408 N N 3.092 121.798 118.700 0.009 0.000 2.462 408 N HA 0.377 5.225 4.740 0.180 0.000 0.242 408 N C -1.106 174.413 175.510 0.015 0.000 1.010 408 N CA -2.054 51.005 53.050 0.014 0.000 0.939 408 N CB 1.949 40.446 38.487 0.017 0.000 1.127 408 N HN 0.171 nan 8.380 nan 0.000 0.509 409 P HA -0.140 nan 4.420 nan 0.000 0.221 409 P C 1.261 178.563 177.300 0.003 0.000 1.145 409 P CA 0.560 63.666 63.100 0.011 0.000 0.795 409 P CB 0.613 32.323 31.700 0.018 0.000 0.775 410 V N -0.184 119.740 119.914 0.016 0.000 2.667 410 V HA -0.178 4.050 4.120 0.180 0.000 0.252 410 V C 2.455 178.523 176.094 -0.044 0.000 1.065 410 V CA 1.521 63.823 62.300 0.002 0.000 1.083 410 V CB -1.133 30.734 31.823 0.074 0.000 0.692 410 V HN 0.164 nan 8.190 nan 0.000 0.468 411 C N -0.209 119.090 119.300 -0.001 0.000 2.413 411 C HA -0.183 4.385 4.460 0.180 0.000 0.276 411 C C 2.775 177.761 174.990 -0.006 0.000 1.236 411 C CA 1.720 60.749 59.018 0.019 0.000 1.735 411 C CB -1.342 26.423 27.740 0.041 0.000 2.031 411 C HN 0.622 nan 8.230 nan 0.000 0.474 412 R N 0.885 121.371 120.500 -0.024 0.000 2.092 412 R HA -0.130 4.318 4.340 0.180 0.000 0.231 412 R C 2.021 178.272 176.300 -0.080 0.000 1.119 412 R CA 1.494 57.577 56.100 -0.029 0.000 0.970 412 R CB -0.221 30.067 30.300 -0.021 0.000 0.864 412 R HN 0.628 nan 8.270 nan 0.000 0.440 413 E N -0.888 119.206 120.200 -0.177 0.000 2.106 413 E HA -0.107 4.351 4.350 0.180 0.000 0.192 413 E C 1.759 178.046 176.600 -0.522 0.000 0.984 413 E CA 1.657 57.828 56.400 -0.382 0.000 0.806 413 E CB 0.092 29.458 29.700 -0.556 0.000 0.750 413 E HN 0.324 nan 8.360 nan 0.000 0.458 414 T N 1.150 115.471 114.554 -0.389 0.000 2.777 414 T HA -0.159 4.299 4.350 0.180 0.000 0.266 414 T C 1.775 176.592 174.700 0.196 0.000 1.040 414 T CA 1.168 63.200 62.100 -0.114 0.000 1.141 414 T CB -0.068 68.842 68.868 0.069 0.000 0.868 414 T HN 0.111 nan 8.240 nan 0.000 0.444 415 K N 1.020 121.498 120.400 0.129 0.000 2.009 415 K HA -0.108 4.320 4.320 0.180 0.000 0.210 415 K C 2.496 179.196 176.600 0.168 0.000 1.049 415 K CA 1.617 58.010 56.287 0.176 0.000 0.929 415 K CB -0.245 32.305 32.500 0.085 0.000 0.714 415 K HN 0.156 nan 8.250 nan 0.000 0.440 416 S N 0.572 116.315 115.700 0.072 0.000 2.382 416 S HA -0.138 4.440 4.470 0.180 0.000 0.228 416 S C 1.478 176.113 174.600 0.058 0.000 1.027 416 S CA 1.214 59.444 58.200 0.049 0.000 0.991 416 S CB -0.454 62.751 63.200 0.008 0.000 0.823 416 S HN 0.418 nan 8.310 nan 0.000 0.469 417 F N 1.477 121.367 119.950 -0.099 0.000 2.091 417 F HA -0.168 4.467 4.527 0.179 0.000 0.299 417 F C 1.614 177.270 175.800 -0.239 0.000 1.103 417 F CA 1.468 59.361 58.000 -0.177 0.000 1.228 417 F CB -0.418 38.439 39.000 -0.239 0.000 0.984 417 F HN 0.180 nan 8.300 nan 0.000 0.477 418 F N -0.001 119.993 119.950 0.074 0.000 2.219 418 F HA -0.072 4.565 4.527 0.183 0.000 0.294 418 F C 2.748 178.542 175.800 -0.010 0.000 1.086 418 F CA 1.445 59.453 58.000 0.013 0.000 1.330 418 F CB -1.107 37.988 39.000 0.158 0.000 1.047 418 F HN 0.005 nan 8.300 nan 0.000 0.495 419 T N -3.643 111.018 114.554 0.177 0.000 2.962 419 T HA -0.095 4.363 4.350 0.180 0.000 0.270 419 T C 1.720 176.436 174.700 0.027 0.000 1.088 419 T CA 1.440 63.598 62.100 0.097 0.000 1.127 419 T CB -0.458 68.455 68.868 0.076 0.000 0.883 419 T HN 0.076 nan 8.240 nan 0.000 0.493 420 S N 0.772 116.458 115.700 -0.024 0.000 2.575 420 S HA 0.171 4.749 4.470 0.180 0.000 0.215 420 S C 0.675 175.215 174.600 -0.100 0.000 0.966 420 S CA -0.359 57.806 58.200 -0.058 0.000 0.911 420 S CB -0.085 63.078 63.200 -0.061 0.000 0.780 420 S HN 0.496 nan 8.310 nan 0.000 0.514 421 Q N 2.100 121.820 119.800 -0.134 0.000 2.333 421 Q HA 0.001 4.449 4.340 0.180 0.000 0.299 421 Q C 0.261 176.221 176.000 -0.067 0.000 1.067 421 Q CA 0.389 56.107 55.803 -0.142 0.000 0.943 421 Q CB 0.212 28.893 28.738 -0.095 0.000 1.233 421 Q HN 0.499 nan 8.270 nan 0.000 0.401 422 Q N 2.814 122.574 119.800 -0.067 0.000 2.313 422 Q HA 0.281 4.729 4.340 0.180 0.000 0.266 422 Q C -0.570 175.413 176.000 -0.028 0.000 0.989 422 Q CA -0.148 55.630 55.803 -0.042 0.000 0.890 422 Q CB 0.430 29.143 28.738 -0.041 0.000 1.200 422 Q HN 0.493 nan 8.270 nan 0.000 0.396 423 L N 0.000 121.209 121.223 -0.024 0.000 2.949 423 L HA 0.000 4.448 4.340 0.180 0.000 0.249 423 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 423 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502