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 3inh_1_A DATA FIRST_RESID 60 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYXXXKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GFXXXXXXXL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PXXXXXXXXX XcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL XXXDcGYNI 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.575 174.600 -0.042 0.000 1.055 60 S CA 0.000 58.079 58.200 -0.202 0.000 1.107 60 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 61 F N 1.857 121.849 119.950 0.070 0.000 2.407 61 F HA -0.002 4.516 4.527 -0.015 0.000 0.299 61 F C 2.693 178.533 175.800 0.068 0.000 1.097 61 F CA 1.332 59.381 58.000 0.081 0.000 1.422 61 F CB -1.036 38.023 39.000 0.097 0.000 1.067 61 F HN 0.576 nan 8.300 nan 0.000 0.539 62 V N -0.714 119.314 119.914 0.190 0.000 2.380 62 V HA -0.256 3.856 4.120 -0.013 0.000 0.251 62 V C 1.725 177.889 176.094 0.117 0.000 1.063 62 V CA 2.047 64.421 62.300 0.124 0.000 1.055 62 V CB -1.112 30.753 31.823 0.070 0.000 0.657 62 V HN 0.385 nan 8.190 nan 0.000 0.455 63 E N 0.278 120.554 120.200 0.126 0.000 2.427 63 E HA 0.012 4.354 4.350 -0.013 0.000 0.196 63 E C 1.951 178.656 176.600 0.175 0.000 1.028 63 E CA 1.076 57.559 56.400 0.138 0.000 0.864 63 E CB -0.193 29.580 29.700 0.121 0.000 0.813 63 E HN 0.627 nan 8.360 nan 0.000 0.514 64 M N 0.779 120.487 119.600 0.180 0.000 2.465 64 M HA 0.073 4.545 4.480 -0.013 0.000 0.249 64 M C 0.576 176.946 176.300 0.116 0.000 1.130 64 M CA 0.083 55.486 55.300 0.173 0.000 1.067 64 M CB 0.684 33.407 32.600 0.205 0.000 1.394 64 M HN -0.183 nan 8.290 nan 0.000 0.483 65 V N 2.425 122.399 119.914 0.100 0.000 2.673 65 V HA -0.088 4.024 4.120 -0.013 0.000 0.303 65 V C 0.575 176.681 176.094 0.021 0.000 1.046 65 V CA 0.696 63.030 62.300 0.057 0.000 1.126 65 V CB 0.410 32.262 31.823 0.049 0.000 0.934 65 V HN 0.556 nan 8.190 nan 0.000 0.487 66 D N 2.937 123.340 120.400 0.006 0.000 2.981 66 D HA -0.180 4.452 4.640 -0.013 0.000 0.223 66 D C 0.979 177.250 176.300 -0.048 0.000 1.151 66 D CA 1.100 55.089 54.000 -0.018 0.000 0.827 66 D CB -0.823 39.962 40.800 -0.026 0.000 1.101 66 D HN 0.890 nan 8.370 nan 0.000 0.426 67 N N -0.335 118.349 118.700 -0.025 0.000 2.398 67 N HA 0.046 4.778 4.740 -0.013 0.000 0.188 67 N C 0.009 175.504 175.510 -0.025 0.000 1.122 67 N CA 0.097 53.126 53.050 -0.034 0.000 0.866 67 N CB 0.122 38.641 38.487 0.054 0.000 0.970 67 N HN 0.224 nan 8.380 nan 0.000 0.462 68 L N 0.789 121.992 121.223 -0.033 0.000 2.334 68 L HA 0.562 4.894 4.340 -0.013 0.000 0.276 68 L C 0.108 176.910 176.870 -0.113 0.000 1.014 68 L CA -0.419 54.390 54.840 -0.051 0.000 0.815 68 L CB 1.570 43.636 42.059 0.011 0.000 1.268 68 L HN 0.036 nan 8.230 nan 0.000 0.428 69 R N 0.808 121.086 120.500 -0.370 0.000 2.817 69 R HA 0.912 5.244 4.340 -0.013 0.000 0.268 69 R C -0.637 175.144 176.300 -0.864 0.000 1.027 69 R CA -0.764 55.034 56.100 -0.503 0.000 0.928 69 R CB 2.142 32.173 30.300 -0.448 0.000 1.228 69 R HN 0.782 nan 8.270 nan 0.000 0.469 70 G N 0.556 109.051 108.800 -0.508 0.000 2.349 70 G HA2 0.291 4.243 3.960 -0.013 0.000 0.294 70 G HA3 0.291 4.243 3.960 -0.013 0.000 0.294 70 G C -1.716 173.107 174.900 -0.127 0.000 1.380 70 G CA -0.634 44.291 45.100 -0.292 0.000 0.811 70 G HN 0.127 nan 8.290 nan 0.000 0.519 71 K N 0.597 120.974 120.400 -0.039 0.000 2.221 71 K HA 0.590 4.902 4.320 -0.013 0.000 0.258 71 K C 0.192 176.741 176.600 -0.086 0.000 0.944 71 K CA -0.628 55.634 56.287 -0.042 0.000 0.823 71 K CB 1.805 34.309 32.500 0.007 0.000 1.113 71 K HN 0.554 nan 8.250 nan 0.000 0.431 72 S N 0.773 116.428 115.700 -0.075 0.000 2.673 72 S HA 0.143 4.605 4.470 -0.013 0.000 0.308 72 S C 1.185 175.770 174.600 -0.025 0.000 1.246 72 S CA 1.618 59.785 58.200 -0.056 0.000 1.077 72 S CB -0.543 62.651 63.200 -0.010 0.000 0.814 72 S HN 0.837 nan 8.310 nan 0.000 0.503 73 G N 4.137 112.926 108.800 -0.018 0.000 2.176 73 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.253 73 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.253 73 G C 0.410 175.329 174.900 0.031 0.000 0.979 73 G CA 0.586 45.694 45.100 0.014 0.000 0.641 73 G HN 0.717 nan 8.290 nan 0.000 0.530 74 Q N -0.272 119.549 119.800 0.035 0.000 2.171 74 Q HA 0.473 4.805 4.340 -0.013 0.000 0.218 74 Q C 1.017 177.164 176.000 0.245 0.000 0.822 74 Q CA 0.280 56.163 55.803 0.133 0.000 0.987 74 Q CB 1.540 30.339 28.738 0.102 0.000 1.144 74 Q HN 1.685 nan 8.270 nan 0.000 0.494 75 G N 0.760 109.599 108.800 0.064 0.000 2.699 75 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.686 75 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.686 75 G C -1.276 173.570 174.900 -0.089 0.000 1.301 75 G CA -0.974 44.138 45.100 0.020 0.000 0.816 75 G HN 0.142 nan 8.290 nan 0.000 0.595 76 Y N 0.154 120.411 120.300 -0.071 0.000 2.323 76 Y HA 0.643 5.177 4.550 -0.027 0.000 0.331 76 Y C 0.832 176.653 175.900 -0.132 0.000 1.092 76 Y CA -0.083 57.938 58.100 -0.131 0.000 1.150 76 Y CB 1.457 39.840 38.460 -0.128 0.000 1.200 76 Y HN 0.752 nan 8.280 nan 0.000 0.472 77 Y N 0.186 120.517 120.300 0.051 0.000 2.524 77 Y HA 0.825 5.380 4.550 0.008 0.000 0.344 77 Y C -1.483 174.434 175.900 0.029 0.000 1.012 77 Y CA -1.654 56.439 58.100 -0.011 0.000 1.068 77 Y CB 1.096 39.582 38.460 0.043 0.000 1.249 77 Y HN 0.411 nan 8.280 nan 0.000 0.468 78 V N 1.937 121.974 119.914 0.205 0.000 2.769 78 V HA 0.364 4.476 4.120 -0.013 0.000 0.312 78 V C -0.643 175.569 176.094 0.196 0.000 1.061 78 V CA -0.849 61.538 62.300 0.144 0.000 0.931 78 V CB 1.746 33.592 31.823 0.039 0.000 1.010 78 V HN 0.990 nan 8.190 nan 0.000 0.433 79 E N 5.413 125.732 120.200 0.198 0.000 2.344 79 E HA 0.432 4.774 4.350 -0.013 0.000 0.270 79 E C -0.786 175.876 176.600 0.103 0.000 1.021 79 E CA -0.119 56.385 56.400 0.173 0.000 0.887 79 E CB 0.749 30.576 29.700 0.210 0.000 0.997 79 E HN 0.679 nan 8.360 nan 0.000 0.429 80 M N 2.203 121.844 119.600 0.068 0.000 2.631 80 M HA 0.327 4.799 4.480 -0.013 0.000 0.288 80 M C -0.626 175.696 176.300 0.036 0.000 1.260 80 M CA -0.983 54.331 55.300 0.022 0.000 0.842 80 M CB 2.449 35.032 32.600 -0.029 0.000 1.743 80 M HN 0.539 nan 8.290 nan 0.000 0.461 81 T N -0.727 113.841 114.554 0.024 0.000 2.885 81 T HA 0.841 5.183 4.350 -0.013 0.000 0.285 81 T C -0.865 173.857 174.700 0.038 0.000 1.019 81 T CA -0.748 61.373 62.100 0.035 0.000 1.010 81 T CB 1.625 70.513 68.868 0.032 0.000 1.022 81 T HN 0.438 nan 8.240 nan 0.000 0.466 82 V N 1.777 121.712 119.914 0.036 0.000 2.709 82 V HA 0.856 4.968 4.120 -0.013 0.000 0.308 82 V C 0.837 176.987 176.094 0.094 0.000 1.062 82 V CA 0.335 62.642 62.300 0.012 0.000 0.901 82 V CB 0.959 32.656 31.823 -0.210 0.000 1.003 82 V HN 1.664 nan 8.190 nan 0.000 0.425 83 G N 4.091 112.974 108.800 0.139 0.000 2.760 83 G HA2 -0.020 3.932 3.960 -0.013 0.000 0.246 83 G HA3 -0.020 3.932 3.960 -0.013 0.000 0.246 83 G C -0.426 174.555 174.900 0.136 0.000 1.359 83 G CA -0.231 44.991 45.100 0.203 0.000 0.861 83 G HN 1.091 nan 8.290 nan 0.000 0.541 84 S N 1.845 117.622 115.700 0.128 0.000 2.733 84 S HA 0.686 5.148 4.470 -0.013 0.000 0.294 84 S C -2.544 172.101 174.600 0.074 0.000 1.149 84 S CA -0.670 57.582 58.200 0.087 0.000 1.034 84 S CB 2.566 65.812 63.200 0.077 0.000 1.015 84 S HN 0.693 nan 8.310 nan 0.000 0.486 85 P HA 0.285 nan 4.420 nan 0.000 0.271 85 P C -2.736 174.599 177.300 0.059 0.000 1.233 85 P CA -1.365 61.764 63.100 0.048 0.000 0.789 85 P CB -0.543 31.177 31.700 0.033 0.000 0.951 86 P HA 0.094 nan 4.420 nan 0.000 0.267 86 P C -0.749 176.583 177.300 0.054 0.000 1.209 86 P CA 0.424 63.556 63.100 0.054 0.000 0.763 86 P CB 0.179 31.902 31.700 0.037 0.000 0.816 87 Q N 1.557 121.400 119.800 0.072 0.000 2.314 87 Q HA 0.302 4.634 4.340 -0.013 0.000 0.259 87 Q C -0.205 175.826 176.000 0.051 0.000 0.951 87 Q CA -0.375 55.467 55.803 0.066 0.000 0.909 87 Q CB 0.941 29.750 28.738 0.117 0.000 1.236 87 Q HN 0.349 nan 8.270 nan 0.000 0.444 88 T N 3.959 118.536 114.554 0.037 0.000 2.832 88 T HA 0.485 4.828 4.350 -0.013 0.000 0.296 88 T C -0.267 174.453 174.700 0.034 0.000 0.968 88 T CA -0.126 61.997 62.100 0.039 0.000 1.107 88 T CB 0.220 69.111 68.868 0.039 0.000 0.916 88 T HN 0.331 nan 8.240 nan 0.000 0.517 89 L N 3.287 124.536 121.223 0.043 0.000 2.424 89 L HA 0.503 4.835 4.340 -0.013 0.000 0.258 89 L C -0.455 176.444 176.870 0.049 0.000 0.995 89 L CA -1.284 53.578 54.840 0.036 0.000 0.821 89 L CB 2.123 44.206 42.059 0.040 0.000 1.383 89 L HN 0.412 nan 8.230 nan 0.000 0.410 90 N N 2.621 121.329 118.700 0.014 0.000 2.426 90 N HA 0.542 5.274 4.740 -0.013 0.000 0.275 90 N C -1.059 174.504 175.510 0.089 0.000 1.019 90 N CA -0.299 52.756 53.050 0.009 0.000 0.941 90 N CB 1.774 40.064 38.487 -0.329 0.000 1.123 90 N HN 0.310 nan 8.380 nan 0.000 0.486 91 I N 2.518 123.170 120.570 0.138 0.000 2.466 91 I HA 0.223 4.385 4.170 -0.013 0.000 0.289 91 I C 0.014 176.115 176.117 -0.026 0.000 1.026 91 I CA -0.906 60.443 61.300 0.080 0.000 1.078 91 I CB 1.581 39.632 38.000 0.085 0.000 1.249 91 I HN 0.290 nan 8.210 nan 0.000 0.429 92 L N 7.583 128.623 121.223 -0.307 0.000 2.513 92 L HA 0.116 4.448 4.340 -0.013 0.000 0.272 92 L C -0.173 176.510 176.870 -0.312 0.000 1.187 92 L CA 0.412 54.923 54.840 -0.548 0.000 0.895 92 L CB 0.631 41.947 42.059 -1.239 0.000 1.147 92 L HN 0.344 nan 8.230 nan 0.000 0.483 93 V N 5.299 125.084 119.914 -0.216 0.000 2.389 93 V HA 0.222 4.334 4.120 -0.013 0.000 0.264 93 V C -0.252 175.717 176.094 -0.208 0.000 1.049 93 V CA -0.212 61.965 62.300 -0.205 0.000 0.932 93 V CB 0.739 32.462 31.823 -0.167 0.000 1.011 93 V HN 0.766 nan 8.190 nan 0.000 0.475 94 D N 3.387 123.658 120.400 -0.215 0.000 2.440 94 D HA 0.216 4.848 4.640 -0.013 0.000 0.252 94 D C 1.067 177.293 176.300 -0.123 0.000 1.180 94 D CA -0.248 53.654 54.000 -0.162 0.000 0.894 94 D CB 1.801 42.500 40.800 -0.169 0.000 1.111 94 D HN 0.572 nan 8.370 nan 0.000 0.544 95 T N -0.176 114.320 114.554 -0.096 0.000 3.148 95 T HA 0.161 4.503 4.350 -0.013 0.000 0.253 95 T C 1.423 176.226 174.700 0.170 0.000 1.134 95 T CA 0.276 62.378 62.100 0.005 0.000 1.051 95 T CB 0.201 68.982 68.868 -0.144 0.000 0.959 95 T HN 0.289 nan 8.240 nan 0.000 0.525 96 G N 0.770 109.627 108.800 0.094 0.000 3.233 96 G HA2 0.460 4.412 3.960 -0.013 0.000 0.234 96 G HA3 0.460 4.412 3.960 -0.013 0.000 0.234 96 G C 0.239 175.214 174.900 0.125 0.000 1.137 96 G CA 0.103 45.300 45.100 0.162 0.000 0.763 96 G HN 0.774 nan 8.290 nan 0.000 0.549 97 S N -1.990 113.723 115.700 0.021 0.000 2.656 97 S HA 0.645 5.108 4.470 -0.013 0.000 0.273 97 S C -0.113 174.462 174.600 -0.042 0.000 1.168 97 S CA -0.205 57.982 58.200 -0.023 0.000 0.817 97 S CB 1.722 64.924 63.200 0.003 0.000 1.146 97 S HN -0.037 nan 8.310 nan 0.000 0.475 98 S N 0.100 115.789 115.700 -0.018 0.000 2.893 98 S HA 0.375 4.838 4.470 -0.013 0.000 0.258 98 S C -0.535 174.109 174.600 0.075 0.000 1.034 98 S CA -0.444 57.758 58.200 0.003 0.000 1.167 98 S CB -0.306 62.880 63.200 -0.022 0.000 1.137 98 S HN 0.685 nan 8.310 nan 0.000 0.650 99 N N 1.285 120.044 118.700 0.100 0.000 2.443 99 N HA 0.440 5.172 4.740 -0.013 0.000 0.295 99 N C -1.260 174.350 175.510 0.167 0.000 1.076 99 N CA -0.441 52.700 53.050 0.152 0.000 0.919 99 N CB 0.653 39.259 38.487 0.199 0.000 1.176 99 N HN 0.114 nan 8.380 nan 0.000 0.487 100 F N 2.673 122.631 119.950 0.013 0.000 2.377 100 F HA 0.575 5.092 4.527 -0.016 0.000 0.360 100 F C -0.432 175.324 175.800 -0.074 0.000 1.147 100 F CA -1.503 56.467 58.000 -0.050 0.000 1.170 100 F CB -0.530 38.456 39.000 -0.023 0.000 1.339 100 F HN 0.429 nan 8.300 nan 0.000 0.552 101 A N 6.017 128.638 122.820 -0.331 0.000 2.318 101 A HA 0.783 5.095 4.320 -0.013 0.000 0.317 101 A C -1.541 175.772 177.584 -0.452 0.000 1.159 101 A CA -0.580 51.149 52.037 -0.513 0.000 0.799 101 A CB 1.112 19.614 19.000 -0.829 0.000 1.194 101 A HN 0.452 nan 8.150 nan 0.000 0.479 102 V N 1.666 121.343 119.914 -0.395 0.000 2.709 102 V HA 0.631 4.743 4.120 -0.013 0.000 0.308 102 V C 0.943 177.060 176.094 0.038 0.000 1.062 102 V CA -0.445 61.745 62.300 -0.183 0.000 0.901 102 V CB 1.842 33.453 31.823 -0.352 0.000 1.003 102 V HN 1.228 nan 8.190 nan 0.000 0.425 103 G N 2.477 111.394 108.800 0.194 0.000 2.225 103 G HA2 0.404 4.356 3.960 -0.013 0.000 0.245 103 G HA3 0.404 4.356 3.960 -0.013 0.000 0.245 103 G C 0.455 175.442 174.900 0.146 0.000 1.249 103 G CA 0.574 45.766 45.100 0.154 0.000 0.919 103 G HN 1.361 nan 8.290 nan 0.000 0.486 104 A N 1.527 124.399 122.820 0.086 0.000 2.605 104 A HA 0.788 5.101 4.320 -0.013 0.000 0.292 104 A C 0.594 178.088 177.584 -0.150 0.000 1.055 104 A CA 0.716 52.809 52.037 0.093 0.000 0.969 104 A CB 0.134 19.180 19.000 0.077 0.000 1.236 104 A HN 1.992 nan 8.150 nan 0.000 0.534 105 A N -0.091 122.441 122.820 -0.481 0.000 2.604 105 A HA 0.735 5.047 4.320 -0.013 0.000 0.295 105 A C -3.323 173.698 177.584 -0.939 0.000 1.067 105 A CA -1.298 50.273 52.037 -0.775 0.000 0.683 105 A CB 0.469 19.293 19.000 -0.293 0.000 1.281 105 A HN 0.007 nan 8.150 nan 0.000 0.407 106 P HA 0.188 nan 4.420 nan 0.000 0.264 106 P C -0.763 176.442 177.300 -0.158 0.000 1.179 106 P CA 0.811 63.673 63.100 -0.397 0.000 0.763 106 P CB 0.132 31.723 31.700 -0.182 0.000 0.806 107 H N 3.831 122.789 119.070 -0.187 0.000 3.086 107 H HA 0.155 4.703 4.556 -0.013 0.000 0.353 107 H C -2.103 173.127 175.328 -0.164 0.000 1.134 107 H CA -1.743 54.200 56.048 -0.175 0.000 1.248 107 H CB 2.212 31.853 29.762 -0.201 0.000 1.878 107 H HN 0.182 nan 8.280 nan 0.000 0.527 108 P HA -0.129 nan 4.420 nan 0.000 0.218 108 P C 0.877 178.168 177.300 -0.015 0.000 1.146 108 P CA 1.161 64.059 63.100 -0.336 0.000 0.813 108 P CB 0.083 31.382 31.700 -0.669 0.000 0.778 109 F N -1.198 118.894 119.950 0.236 0.000 2.727 109 F HA 0.252 4.772 4.527 -0.010 0.000 0.302 109 F C 1.342 177.020 175.800 -0.203 0.000 1.097 109 F CA -0.682 57.338 58.000 0.033 0.000 1.330 109 F CB -0.603 38.430 39.000 0.055 0.000 1.084 109 F HN -0.210 nan 8.300 nan 0.000 0.578 110 L N -0.191 121.044 121.223 0.021 0.000 2.282 110 L HA 0.303 4.635 4.340 -0.013 0.000 0.288 110 L C 0.979 177.890 176.870 0.069 0.000 1.033 110 L CA -0.242 54.518 54.840 -0.132 0.000 0.807 110 L CB 1.296 43.231 42.059 -0.207 0.000 1.209 110 L HN 0.169 nan 8.230 nan 0.000 0.423 111 H N 2.031 121.085 119.070 -0.025 0.000 2.562 111 H HA 0.240 4.787 4.556 -0.016 0.000 0.267 111 H C 0.059 175.375 175.328 -0.021 0.000 0.959 111 H CA -0.072 55.969 56.048 -0.012 0.000 1.204 111 H CB 0.645 30.389 29.762 -0.031 0.000 1.430 111 H HN 0.479 nan 8.280 nan 0.000 0.545 112 R N 0.342 120.888 120.500 0.077 0.000 2.808 112 R HA 0.373 4.705 4.340 -0.013 0.000 0.272 112 R C -1.715 174.615 176.300 0.049 0.000 0.995 112 R CA -0.978 55.112 56.100 -0.016 0.000 0.917 112 R CB 2.259 32.539 30.300 -0.033 0.000 1.217 112 R HN 0.070 nan 8.270 nan 0.000 0.471 113 Y N -1.786 118.501 120.300 -0.022 0.000 2.656 113 Y HA 0.378 4.920 4.550 -0.014 0.000 0.334 113 Y C -1.491 174.442 175.900 0.055 0.000 1.179 113 Y CA -1.627 56.465 58.100 -0.014 0.000 1.050 113 Y CB 0.558 38.988 38.460 -0.051 0.000 1.308 113 Y HN 0.537 nan 8.280 nan 0.000 0.456 114 Y N 3.170 123.552 120.300 0.136 0.000 2.537 114 Y HA 0.313 4.855 4.550 -0.013 0.000 0.339 114 Y C -0.510 175.440 175.900 0.083 0.000 1.066 114 Y CA -0.638 57.485 58.100 0.040 0.000 1.357 114 Y CB 0.750 39.208 38.460 -0.003 0.000 1.175 114 Y HN 0.675 nan 8.280 nan 0.000 0.525 115 Q N 7.399 127.057 119.800 -0.237 0.000 2.465 115 Q HA 0.264 4.596 4.340 -0.013 0.000 0.237 115 Q C 0.912 176.556 176.000 -0.592 0.000 1.051 115 Q CA -0.467 55.144 55.803 -0.320 0.000 0.874 115 Q CB 1.071 29.702 28.738 -0.179 0.000 1.207 115 Q HN 0.816 nan 8.270 nan 0.000 0.508 116 R N 1.303 121.268 120.500 -0.892 0.000 2.105 116 R HA -0.205 4.128 4.340 -0.013 0.000 0.239 116 R C 2.162 178.195 176.300 -0.445 0.000 1.135 116 R CA 1.613 57.127 56.100 -0.976 0.000 0.967 116 R CB 0.083 29.629 30.300 -1.256 0.000 0.861 116 R HN 0.609 nan 8.270 nan 0.000 0.442 117 Q N 0.538 120.170 119.800 -0.280 0.000 2.364 117 Q HA -0.124 4.208 4.340 -0.013 0.000 0.207 117 Q C 1.304 177.263 176.000 -0.068 0.000 0.970 117 Q CA 1.305 57.037 55.803 -0.118 0.000 0.888 117 Q CB 0.028 28.718 28.738 -0.080 0.000 0.951 117 Q HN 0.280 nan 8.270 nan 0.000 0.469 118 L N 0.966 122.134 121.223 -0.091 0.000 2.558 118 L HA 0.200 4.532 4.340 -0.013 0.000 0.225 118 L C 0.800 177.677 176.870 0.011 0.000 1.128 118 L CA 0.408 55.226 54.840 -0.037 0.000 0.868 118 L CB 0.189 42.220 42.059 -0.047 0.000 1.006 118 L HN 0.047 nan 8.230 nan 0.000 0.454 119 S N -1.332 114.384 115.700 0.027 0.000 2.429 119 S HA 0.219 4.681 4.470 -0.013 0.000 0.302 119 S C 1.336 176.014 174.600 0.130 0.000 1.115 119 S CA -0.082 58.185 58.200 0.112 0.000 1.095 119 S CB 0.895 64.222 63.200 0.211 0.000 0.987 119 S HN 0.346 nan 8.310 nan 0.000 0.474 120 S N 2.970 118.734 115.700 0.107 0.000 2.481 120 S HA -0.069 4.393 4.470 -0.013 0.000 0.231 120 S C 1.331 175.997 174.600 0.109 0.000 0.996 120 S CA 1.018 59.274 58.200 0.093 0.000 0.942 120 S CB -0.591 62.648 63.200 0.066 0.000 0.768 120 S HN 0.847 nan 8.310 nan 0.000 0.520 121 T N -2.621 112.017 114.554 0.140 0.000 3.054 121 T HA 0.257 4.599 4.350 -0.013 0.000 0.255 121 T C 0.141 174.943 174.700 0.169 0.000 1.035 121 T CA -0.626 61.551 62.100 0.127 0.000 0.941 121 T CB -0.621 68.313 68.868 0.111 0.000 1.026 121 T HN 0.391 nan 8.240 nan 0.000 0.533 122 Y N 3.234 123.596 120.300 0.104 0.000 2.511 122 Y HA 0.422 4.965 4.550 -0.013 0.000 0.332 122 Y C 0.129 176.082 175.900 0.089 0.000 1.177 122 Y CA -0.890 57.285 58.100 0.125 0.000 1.422 122 Y CB 0.432 38.969 38.460 0.128 0.000 1.271 122 Y HN 0.052 nan 8.280 nan 0.000 0.550 123 R N 4.704 124.776 120.500 -0.714 0.000 2.476 123 R HA 0.180 4.513 4.340 -0.013 0.000 0.305 123 R C -1.468 174.332 176.300 -0.834 0.000 0.965 123 R CA -1.050 54.704 56.100 -0.577 0.000 0.867 123 R CB 1.236 31.395 30.300 -0.235 0.000 1.176 123 R HN 0.640 nan 8.270 nan 0.000 0.447 124 D N 2.830 122.896 120.400 -0.557 0.000 2.350 124 D HA 0.074 4.706 4.640 -0.013 0.000 0.249 124 D C 0.602 176.839 176.300 -0.105 0.000 1.119 124 D CA -0.073 53.779 54.000 -0.247 0.000 0.886 124 D CB 1.254 42.060 40.800 0.010 0.000 1.195 124 D HN 0.481 nan 8.370 nan 0.000 0.437 125 L N 3.019 124.225 121.223 -0.028 0.000 2.592 125 L HA 0.171 4.503 4.340 -0.013 0.000 0.227 125 L C 0.482 177.368 176.870 0.027 0.000 1.127 125 L CA -0.192 54.650 54.840 0.003 0.000 0.884 125 L CB -0.071 42.006 42.059 0.030 0.000 1.065 125 L HN 0.387 nan 8.230 nan 0.000 0.457 126 R N 1.260 121.784 120.500 0.039 0.000 3.092 126 R HA -0.205 4.127 4.340 -0.013 0.000 0.245 126 R C -0.236 176.091 176.300 0.045 0.000 0.881 126 R CA 0.712 56.838 56.100 0.044 0.000 0.614 126 R CB -1.441 28.877 30.300 0.030 0.000 1.128 126 R HN 0.248 nan 8.270 nan 0.000 0.483 127 K N 0.042 120.478 120.400 0.060 0.000 2.587 127 K HA 0.433 4.745 4.320 -0.013 0.000 0.256 127 K C -0.159 176.485 176.600 0.074 0.000 0.974 127 K CA -0.082 56.239 56.287 0.057 0.000 0.855 127 K CB 1.430 33.963 32.500 0.054 0.000 1.292 127 K HN 0.238 nan 8.250 nan 0.000 0.444 128 G N 1.274 110.111 108.800 0.062 0.000 2.528 128 G HA2 0.580 4.532 3.960 -0.013 0.000 0.289 128 G HA3 0.580 4.532 3.960 -0.013 0.000 0.289 128 G C -1.197 173.741 174.900 0.064 0.000 1.192 128 G CA -0.532 44.610 45.100 0.070 0.000 0.921 128 G HN 0.392 nan 8.290 nan 0.000 0.512 129 V N 0.097 120.048 119.914 0.063 0.000 2.733 129 V HA 0.640 4.752 4.120 -0.013 0.000 0.306 129 V C -2.090 173.965 176.094 -0.066 0.000 1.084 129 V CA -0.976 61.322 62.300 -0.005 0.000 0.905 129 V CB 1.663 33.482 31.823 -0.007 0.000 1.010 129 V HN 0.752 nan 8.190 nan 0.000 0.424 130 Y N 5.676 125.828 120.300 -0.247 0.000 2.328 130 Y HA 0.746 5.289 4.550 -0.012 0.000 0.333 130 Y C -0.711 174.949 175.900 -0.400 0.000 0.958 130 Y CA -0.756 57.168 58.100 -0.293 0.000 1.167 130 Y CB 2.046 40.410 38.460 -0.160 0.000 1.151 130 Y HN 0.458 nan 8.280 nan 0.000 0.470 131 V N 9.107 128.396 119.914 -1.041 0.000 2.320 131 V HA 0.363 4.475 4.120 -0.013 0.000 0.268 131 V C -2.543 173.119 176.094 -0.720 0.000 1.021 131 V CA -1.680 60.070 62.300 -0.916 0.000 0.813 131 V CB 0.854 31.889 31.823 -1.313 0.000 1.054 131 V HN 0.644 nan 8.190 nan 0.000 0.444 132 P HA 0.560 nan 4.420 nan 0.000 0.282 132 P C -1.205 176.085 177.300 -0.018 0.000 1.249 132 P CA -0.197 62.722 63.100 -0.302 0.000 0.806 132 P CB 0.840 32.383 31.700 -0.261 0.000 0.984 138 W N 0.776 121.940 121.300 -0.226 0.000 3.363 138 W HA 0.616 5.271 4.660 -0.009 0.000 0.306 138 W C -1.760 174.633 176.519 -0.211 0.000 1.253 138 W CA -0.437 56.725 57.345 -0.304 0.000 1.195 138 W CB 1.124 30.164 29.460 -0.700 0.000 1.366 138 W HN 0.919 nan 8.180 nan 0.000 0.551 139 E N 1.245 121.535 120.200 0.149 0.000 2.277 139 E HA 0.734 5.077 4.350 -0.013 0.000 0.266 139 E C -0.608 176.164 176.600 0.285 0.000 0.901 139 E CA -0.591 55.888 56.400 0.131 0.000 0.782 139 E CB 2.495 32.309 29.700 0.190 0.000 1.228 139 E HN 0.828 nan 8.360 nan 0.000 0.424 140 G N 1.827 110.776 108.800 0.249 0.000 2.488 140 G HA2 0.273 4.225 3.960 -0.013 0.000 0.301 140 G HA3 0.273 4.225 3.960 -0.013 0.000 0.301 140 G C -1.573 173.443 174.900 0.193 0.000 1.339 140 G CA -0.746 44.505 45.100 0.251 0.000 0.803 140 G HN 0.500 nan 8.290 nan 0.000 0.482 141 E N 0.196 120.505 120.200 0.181 0.000 2.199 141 E HA 0.491 4.833 4.350 -0.013 0.000 0.269 141 E C -0.619 176.103 176.600 0.203 0.000 0.899 141 E CA -0.716 55.785 56.400 0.168 0.000 0.772 141 E CB 2.685 32.475 29.700 0.151 0.000 1.155 141 E HN 0.298 nan 8.360 nan 0.000 0.408 142 L N 1.696 123.027 121.223 0.179 0.000 2.350 142 L HA 0.632 4.964 4.340 -0.013 0.000 0.275 142 L C 0.632 177.613 176.870 0.185 0.000 1.099 142 L CA -0.155 54.793 54.840 0.180 0.000 0.808 142 L CB 1.056 43.197 42.059 0.137 0.000 1.149 142 L HN 0.760 nan 8.230 nan 0.000 0.442 143 G N 0.514 109.433 108.800 0.199 0.000 2.548 143 G HA2 0.571 4.523 3.960 -0.013 0.000 0.301 143 G HA3 0.571 4.523 3.960 -0.013 0.000 0.301 143 G C -1.259 173.714 174.900 0.121 0.000 1.349 143 G CA -0.214 44.953 45.100 0.112 0.000 0.792 143 G HN 0.563 nan 8.290 nan 0.000 0.481 144 T N -1.852 112.705 114.554 0.005 0.000 2.907 144 T HA 0.767 5.109 4.350 -0.013 0.000 0.292 144 T C -1.481 173.297 174.700 0.130 0.000 1.043 144 T CA -0.639 61.513 62.100 0.086 0.000 1.003 144 T CB 2.865 71.755 68.868 0.037 0.000 1.084 144 T HN 0.622 nan 8.240 nan 0.000 0.483 145 D N 0.187 120.703 120.400 0.193 0.000 2.639 145 D HA 0.351 4.983 4.640 -0.013 0.000 0.271 145 D C -0.830 175.566 176.300 0.160 0.000 1.254 145 D CA -0.695 53.435 54.000 0.217 0.000 0.810 145 D CB 1.847 42.858 40.800 0.352 0.000 1.351 145 D HN 0.691 nan 8.370 nan 0.000 0.427 146 L N 0.903 122.208 121.223 0.137 0.000 2.416 146 L HA 0.466 4.798 4.340 -0.013 0.000 0.272 146 L C -0.115 176.819 176.870 0.106 0.000 1.161 146 L CA -0.460 54.441 54.840 0.102 0.000 0.845 146 L CB 0.887 42.995 42.059 0.081 0.000 1.119 146 L HN 0.064 nan 8.230 nan 0.000 0.464 147 V N 2.078 122.053 119.914 0.102 0.000 2.789 147 V HA 0.556 4.668 4.120 -0.013 0.000 0.311 147 V C -0.299 175.843 176.094 0.080 0.000 1.073 147 V CA -0.434 61.922 62.300 0.094 0.000 0.921 147 V CB 2.167 34.058 31.823 0.113 0.000 1.009 147 V HN 0.855 nan 8.190 nan 0.000 0.426 148 S N 3.662 119.387 115.700 0.042 0.000 2.595 148 S HA 0.741 5.203 4.470 -0.013 0.000 0.281 148 S C -0.841 173.764 174.600 0.008 0.000 1.117 148 S CA -0.576 57.645 58.200 0.035 0.000 0.873 148 S CB 2.010 65.223 63.200 0.022 0.000 1.108 148 S HN 0.556 nan 8.310 nan 0.000 0.477 149 I N 2.647 123.228 120.570 0.019 0.000 2.437 149 I HA 0.288 4.450 4.170 -0.013 0.000 0.279 149 I C -2.038 174.078 176.117 -0.000 0.000 1.028 149 I CA -2.236 59.071 61.300 0.012 0.000 1.142 149 I CB 1.764 39.781 38.000 0.028 0.000 1.266 149 I HN 0.384 nan 8.210 nan 0.000 0.461 150 P HA -0.184 nan 4.420 nan 0.000 0.217 150 P C 0.680 177.780 177.300 -0.334 0.000 1.151 150 P CA 1.606 64.589 63.100 -0.195 0.000 0.849 150 P CB 0.051 31.613 31.700 -0.231 0.000 0.787 151 H N -1.787 117.312 119.070 0.048 0.000 2.490 151 H HA 0.456 5.018 4.556 0.010 0.000 0.285 151 H C 1.041 176.409 175.328 0.067 0.000 1.127 151 H CA 0.037 56.118 56.048 0.056 0.000 0.993 151 H CB 0.177 29.972 29.762 0.054 0.000 1.653 151 H HN 0.114 nan 8.280 nan 0.000 0.557 152 G N 1.226 110.097 108.800 0.119 0.000 3.212 152 G HA2 0.298 4.251 3.960 -0.013 0.000 0.188 152 G HA3 0.298 4.251 3.960 -0.013 0.000 0.188 152 G C -2.392 172.573 174.900 0.108 0.000 1.254 152 G CA -1.229 43.945 45.100 0.124 0.000 0.957 152 G HN -0.063 nan 8.290 nan 0.000 0.596 153 P HA 0.071 nan 4.420 nan 0.000 0.269 153 P C -0.744 176.585 177.300 0.049 0.000 1.209 153 P CA -0.115 63.038 63.100 0.088 0.000 0.776 153 P CB 0.734 32.479 31.700 0.075 0.000 0.876 154 N N 1.959 120.681 118.700 0.036 0.000 3.178 154 N HA 0.222 4.954 4.740 -0.013 0.000 0.300 154 N C -0.560 174.957 175.510 0.013 0.000 1.242 154 N CA -0.278 52.782 53.050 0.017 0.000 1.192 154 N CB -0.870 37.624 38.487 0.010 0.000 1.463 154 N HN 0.211 nan 8.380 nan 0.000 0.539 155 V N -1.872 118.048 119.914 0.010 0.000 3.159 155 V HA 0.728 4.840 4.120 -0.013 0.000 0.308 155 V C -0.192 175.903 176.094 0.001 0.000 1.190 155 V CA -0.807 61.493 62.300 0.000 0.000 1.037 155 V CB 1.804 33.617 31.823 -0.017 0.000 1.060 155 V HN 0.094 nan 8.190 nan 0.000 0.437 156 T N 2.083 116.634 114.554 -0.005 0.000 2.848 156 T HA 0.765 5.107 4.350 -0.013 0.000 0.285 156 T C -0.512 174.177 174.700 -0.018 0.000 0.995 156 T CA -0.316 61.786 62.100 0.004 0.000 0.970 156 T CB 1.433 70.310 68.868 0.014 0.000 0.976 156 T HN 1.570 nan 8.240 nan 0.000 0.441 157 V N 1.302 121.205 119.914 -0.017 0.000 2.914 157 V HA 0.730 4.842 4.120 -0.013 0.000 0.314 157 V C -0.371 175.719 176.094 -0.007 0.000 1.084 157 V CA -1.534 60.730 62.300 -0.060 0.000 0.963 157 V CB 1.917 33.628 31.823 -0.186 0.000 1.025 157 V HN 0.844 nan 8.190 nan 0.000 0.432 158 R N 2.474 122.965 120.500 -0.015 0.000 2.210 158 R HA 0.759 5.091 4.340 -0.013 0.000 0.338 158 R C -0.199 176.118 176.300 0.028 0.000 1.062 158 R CA 0.343 56.458 56.100 0.026 0.000 0.902 158 R CB 0.639 30.949 30.300 0.017 0.000 1.050 158 R HN 1.219 nan 8.270 nan 0.000 0.461 159 A N 4.235 127.117 122.820 0.102 0.000 2.380 159 A HA 0.429 4.741 4.320 -0.013 0.000 0.315 159 A C -0.865 176.845 177.584 0.209 0.000 1.101 159 A CA -1.067 51.059 52.037 0.149 0.000 0.771 159 A CB 1.116 20.281 19.000 0.276 0.000 1.287 159 A HN 0.782 nan 8.150 nan 0.000 0.436 160 N N 0.364 119.188 118.700 0.206 0.000 2.492 160 N HA 0.326 5.058 4.740 -0.013 0.000 0.260 160 N C -0.848 174.852 175.510 0.317 0.000 1.215 160 N CA 0.705 53.886 53.050 0.217 0.000 0.923 160 N CB 0.496 39.089 38.487 0.177 0.000 1.092 160 N HN 0.515 nan 8.380 nan 0.000 0.448 161 I N 0.764 121.482 120.570 0.247 0.000 2.534 161 I HA 0.300 4.462 4.170 -0.013 0.000 0.288 161 I C -0.337 175.853 176.117 0.121 0.000 1.077 161 I CA -1.001 60.384 61.300 0.143 0.000 1.051 161 I CB 1.935 39.984 38.000 0.081 0.000 1.234 161 I HN 0.373 nan 8.210 nan 0.000 0.425 162 A N 5.209 128.046 122.820 0.028 0.000 2.316 162 A HA 0.731 5.043 4.320 -0.013 0.000 0.311 162 A C 0.342 177.936 177.584 0.016 0.000 1.339 162 A CA -0.411 51.684 52.037 0.096 0.000 0.960 162 A CB 0.265 19.366 19.000 0.168 0.000 1.152 162 A HN 0.794 nan 8.150 nan 0.000 0.547 163 A N 4.145 127.045 122.820 0.133 0.000 2.376 163 A HA 0.512 4.824 4.320 -0.013 0.000 0.298 163 A C 0.150 177.802 177.584 0.113 0.000 1.271 163 A CA -0.279 51.837 52.037 0.132 0.000 0.926 163 A CB -0.535 18.560 19.000 0.158 0.000 1.141 163 A HN 0.766 nan 8.150 nan 0.000 0.539 164 I N 3.547 124.154 120.570 0.061 0.000 2.505 164 I HA 0.049 4.211 4.170 -0.013 0.000 0.287 164 I C 1.583 177.771 176.117 0.119 0.000 1.104 164 I CA 0.265 61.628 61.300 0.104 0.000 1.387 164 I CB 0.913 38.921 38.000 0.014 0.000 1.404 164 I HN 0.825 nan 8.210 nan 0.000 0.528 165 T N 0.859 115.489 114.554 0.127 0.000 3.015 165 T HA 0.151 4.493 4.350 -0.013 0.000 0.250 165 T C 0.385 175.143 174.700 0.097 0.000 1.057 165 T CA -0.018 62.125 62.100 0.071 0.000 1.066 165 T CB 0.298 69.199 68.868 0.055 0.000 0.959 165 T HN 0.532 nan 8.240 nan 0.000 0.488 166 E N 1.097 121.388 120.200 0.152 0.000 2.372 166 E HA 0.584 4.926 4.350 -0.013 0.000 0.279 166 E C -1.460 175.261 176.600 0.202 0.000 0.946 166 E CA -0.537 55.965 56.400 0.170 0.000 0.769 166 E CB 2.012 31.788 29.700 0.126 0.000 1.230 166 E HN 0.301 nan 8.360 nan 0.000 0.442 167 S N 2.233 118.074 115.700 0.234 0.000 2.565 167 S HA 0.664 5.126 4.470 -0.013 0.000 0.269 167 S C -1.682 173.062 174.600 0.241 0.000 1.153 167 S CA -1.062 57.265 58.200 0.210 0.000 0.835 167 S CB 1.521 64.802 63.200 0.135 0.000 1.122 167 S HN 0.433 nan 8.310 nan 0.000 0.462 168 D N 0.209 120.733 120.400 0.206 0.000 2.686 168 D HA 0.454 5.086 4.640 -0.013 0.000 0.249 168 D C -0.579 175.840 176.300 0.198 0.000 1.260 168 D CA -0.353 53.757 54.000 0.184 0.000 0.910 168 D CB 0.860 41.720 40.800 0.101 0.000 1.323 168 D HN 0.732 nan 8.370 nan 0.000 0.561 169 K N 2.080 122.625 120.400 0.241 0.000 3.209 169 K HA -0.251 4.061 4.320 -0.013 0.000 0.289 169 K C 0.238 177.003 176.600 0.275 0.000 1.191 169 K CA 0.537 56.960 56.287 0.227 0.000 0.851 169 K CB -1.259 31.317 32.500 0.128 0.000 1.242 169 K HN 0.467 nan 8.250 nan 0.000 0.480 170 F N 0.259 120.265 119.950 0.093 0.000 2.208 170 F HA 0.222 4.743 4.527 -0.010 0.000 0.282 170 F C 0.773 176.489 175.800 -0.140 0.000 1.071 170 F CA 0.446 58.425 58.000 -0.035 0.000 1.228 170 F CB 0.226 39.055 39.000 -0.285 0.000 1.088 170 F HN -0.056 nan 8.300 nan 0.000 0.512 171 F N 1.458 121.415 119.950 0.010 0.000 2.406 171 F HA 0.316 4.834 4.527 -0.015 0.000 0.327 171 F C 0.102 175.776 175.800 -0.209 0.000 1.153 171 F CA -0.390 57.433 58.000 -0.294 0.000 1.218 171 F CB 0.311 39.133 39.000 -0.296 0.000 1.215 171 F HN -0.289 nan 8.300 nan 0.000 0.570 172 I N 1.670 122.029 120.570 -0.350 0.000 2.404 172 I HA 0.165 4.327 4.170 -0.013 0.000 0.293 172 I C -0.373 175.356 176.117 -0.648 0.000 0.992 172 I CA -0.987 60.058 61.300 -0.425 0.000 1.149 172 I CB 1.606 39.392 38.000 -0.357 0.000 1.315 172 I HN 0.497 nan 8.210 nan 0.000 0.446 173 N N 4.237 122.317 118.700 -1.033 0.000 2.440 173 N HA 0.159 4.891 4.740 -0.013 0.000 0.265 173 N C 0.911 176.119 175.510 -0.502 0.000 1.239 173 N CA 1.586 54.011 53.050 -1.041 0.000 0.909 173 N CB 0.529 38.292 38.487 -1.208 0.000 1.066 173 N HN 0.868 nan 8.380 nan 0.000 0.474 174 G N 1.845 110.413 108.800 -0.386 0.000 2.159 174 G HA2 -0.330 3.622 3.960 -0.013 0.000 0.256 174 G HA3 -0.330 3.622 3.960 -0.013 0.000 0.256 174 G C 1.007 175.763 174.900 -0.240 0.000 0.977 174 G CA 0.821 45.770 45.100 -0.253 0.000 0.652 174 G HN 0.863 nan 8.290 nan 0.000 0.531 175 S N -0.112 115.372 115.700 -0.361 0.000 2.453 175 S HA 0.018 4.480 4.470 -0.013 0.000 0.231 175 S C 1.365 175.823 174.600 -0.236 0.000 1.005 175 S CA 1.318 59.334 58.200 -0.307 0.000 0.949 175 S CB -0.172 62.655 63.200 -0.622 0.000 0.774 175 S HN 1.622 nan 8.310 nan 0.000 0.510 176 N N 0.594 119.068 118.700 -0.376 0.000 2.850 176 N HA -0.116 4.616 4.740 -0.013 0.000 0.249 176 N C -0.458 174.729 175.510 -0.540 0.000 1.060 176 N CA 1.394 54.223 53.050 -0.369 0.000 0.825 176 N CB -1.837 36.534 38.487 -0.194 0.000 1.132 176 N HN 0.886 nan 8.380 nan 0.000 0.564 177 W N -0.944 120.099 121.300 -0.429 0.000 2.706 177 W HA 0.709 5.354 4.660 -0.026 0.000 0.346 177 W C 0.111 176.518 176.519 -0.187 0.000 1.071 177 W CA -0.667 56.455 57.345 -0.373 0.000 1.206 177 W CB 0.599 29.913 29.460 -0.245 0.000 1.413 177 W HN -0.068 nan 8.180 nan 0.000 0.542 178 E N 1.107 121.430 120.200 0.205 0.000 2.601 178 E HA 0.356 4.698 4.350 -0.013 0.000 0.219 178 E C 0.477 177.264 176.600 0.312 0.000 0.964 178 E CA 0.024 56.477 56.400 0.088 0.000 1.050 178 E CB 1.473 31.155 29.700 -0.029 0.000 1.068 178 E HN 0.645 nan 8.360 nan 0.000 0.496 179 G N -0.031 109.044 108.800 0.458 0.000 2.600 179 G HA2 0.608 4.560 3.960 -0.013 0.000 0.293 179 G HA3 0.608 4.560 3.960 -0.013 0.000 0.293 179 G C -1.589 173.384 174.900 0.122 0.000 1.408 179 G CA -0.771 44.501 45.100 0.287 0.000 0.782 179 G HN 0.005 nan 8.290 nan 0.000 0.482 180 I N 0.247 120.811 120.570 -0.010 0.000 2.498 180 I HA 0.348 4.510 4.170 -0.013 0.000 0.290 180 I C -1.073 175.049 176.117 0.009 0.000 1.032 180 I CA -0.800 60.422 61.300 -0.129 0.000 1.073 180 I CB 2.295 40.197 38.000 -0.162 0.000 1.251 180 I HN 0.320 nan 8.210 nan 0.000 0.426 181 L N 6.314 127.509 121.223 -0.047 0.000 2.314 181 L HA 0.525 4.858 4.340 -0.013 0.000 0.275 181 L C 0.432 177.242 176.870 -0.099 0.000 1.068 181 L CA -0.004 54.808 54.840 -0.047 0.000 0.894 181 L CB 0.581 42.500 42.059 -0.233 0.000 1.275 181 L HN 0.634 nan 8.230 nan 0.000 0.432 182 G N 5.023 113.812 108.800 -0.018 0.000 2.367 182 G HA2 0.323 4.275 3.960 -0.013 0.000 0.280 182 G HA3 0.323 4.275 3.960 -0.013 0.000 0.280 182 G C 0.495 175.367 174.900 -0.047 0.000 1.175 182 G CA -0.363 44.718 45.100 -0.032 0.000 1.001 182 G HN 0.730 nan 8.290 nan 0.000 0.437 183 L N 2.005 123.160 121.223 -0.112 0.000 2.640 183 L HA 0.259 4.591 4.340 -0.013 0.000 0.230 183 L C 1.899 178.725 176.870 -0.074 0.000 1.123 183 L CA -0.151 54.589 54.840 -0.167 0.000 0.900 183 L CB -0.031 41.744 42.059 -0.474 0.000 1.146 183 L HN 0.589 nan 8.230 nan 0.000 0.484 184 A N -0.791 121.968 122.820 -0.102 0.000 2.260 184 A HA 0.383 4.695 4.320 -0.013 0.000 0.278 184 A C -0.634 176.708 177.584 -0.404 0.000 1.269 184 A CA -0.102 51.709 52.037 -0.376 0.000 0.824 184 A CB 0.035 18.876 19.000 -0.266 0.000 1.238 184 A HN 0.098 nan 8.150 nan 0.000 0.507 185 Y N -1.823 118.354 120.300 -0.205 0.000 2.326 185 Y HA 0.426 4.969 4.550 -0.011 0.000 0.324 185 Y C 1.647 177.524 175.900 -0.038 0.000 1.291 185 Y CA 0.188 58.237 58.100 -0.084 0.000 1.348 185 Y CB 0.976 39.392 38.460 -0.072 0.000 1.294 185 Y HN 0.660 nan 8.280 nan 0.000 0.525 186 A N 0.426 123.360 122.820 0.191 0.000 2.024 186 A HA -0.229 4.083 4.320 -0.013 0.000 0.220 186 A C 1.985 179.623 177.584 0.090 0.000 1.164 186 A CA 1.892 53.998 52.037 0.114 0.000 0.643 186 A CB -0.764 18.300 19.000 0.107 0.000 0.806 186 A HN 0.952 nan 8.150 nan 0.000 0.451 187 E N 0.256 120.521 120.200 0.109 0.000 2.171 187 E HA -0.195 4.147 4.350 -0.013 0.000 0.197 187 E C 1.504 178.153 176.600 0.081 0.000 0.997 187 E CA 1.564 58.020 56.400 0.094 0.000 0.810 187 E CB -0.243 29.531 29.700 0.124 0.000 0.738 187 E HN 0.844 nan 8.360 nan 0.000 0.467 188 I N -2.639 117.950 120.570 0.031 0.000 3.941 188 I HA 0.414 4.576 4.170 -0.013 0.000 0.335 188 I C 0.449 176.554 176.117 -0.020 0.000 1.402 188 I CA -0.601 60.674 61.300 -0.041 0.000 1.112 188 I CB 0.457 38.277 38.000 -0.300 0.000 1.043 188 I HN -0.102 nan 8.210 nan 0.000 0.395 189 A N 2.117 124.952 122.820 0.024 0.000 2.407 189 A HA 0.582 4.895 4.320 -0.013 0.000 0.248 189 A C 0.104 177.723 177.584 0.057 0.000 1.082 189 A CA -0.332 51.737 52.037 0.053 0.000 0.785 189 A CB 0.390 19.433 19.000 0.073 0.000 1.020 189 A HN 0.363 nan 8.150 nan 0.000 0.489 190 R N 2.325 122.871 120.500 0.077 0.000 2.474 190 R HA 0.378 4.710 4.340 -0.013 0.000 0.295 190 R C -2.263 174.078 176.300 0.068 0.000 0.980 190 R CA -2.316 53.811 56.100 0.045 0.000 0.934 190 R CB 0.758 31.053 30.300 -0.008 0.000 1.101 190 R HN 0.530 nan 8.270 nan 0.000 0.469 191 P HA -0.013 nan 4.420 nan 0.000 0.240 191 P C -0.607 176.708 177.300 0.026 0.000 1.190 191 P CA 0.784 63.892 63.100 0.013 0.000 0.781 191 P CB 0.473 32.182 31.700 0.015 0.000 0.931 192 D N -1.813 118.610 120.400 0.040 0.000 2.768 192 D HA 0.072 4.705 4.640 -0.013 0.000 0.327 192 D C -0.139 176.189 176.300 0.048 0.000 1.302 192 D CA -0.591 53.433 54.000 0.040 0.000 0.897 192 D CB -0.417 40.403 40.800 0.033 0.000 1.420 192 D HN -0.301 nan 8.370 nan 0.000 0.494 193 D N -0.986 119.441 120.400 0.044 0.000 2.349 193 D HA -0.040 4.592 4.640 -0.013 0.000 0.224 193 D C 1.250 177.579 176.300 0.049 0.000 1.029 193 D CA 0.750 54.779 54.000 0.050 0.000 0.879 193 D CB -0.346 40.481 40.800 0.045 0.000 0.906 193 D HN 0.282 nan 8.370 nan 0.000 0.528 194 S N -0.495 115.232 115.700 0.044 0.000 2.527 194 S HA 0.004 4.467 4.470 -0.013 0.000 0.222 194 S C 0.854 175.484 174.600 0.051 0.000 0.985 194 S CA -0.546 57.679 58.200 0.042 0.000 0.921 194 S CB -0.459 62.762 63.200 0.034 0.000 0.772 194 S HN 0.198 nan 8.310 nan 0.000 0.529 195 L N 3.462 124.723 121.223 0.062 0.000 2.401 195 L HA 0.366 4.698 4.340 -0.013 0.000 0.283 195 L C 0.214 177.134 176.870 0.084 0.000 1.151 195 L CA -0.231 54.655 54.840 0.077 0.000 0.942 195 L CB -0.123 41.992 42.059 0.094 0.000 1.283 195 L HN 0.307 nan 8.230 nan 0.000 0.442 196 E N 6.331 126.575 120.200 0.073 0.000 2.585 196 E HA 0.041 4.384 4.350 -0.013 0.000 0.252 196 E C -2.122 174.533 176.600 0.091 0.000 0.981 196 E CA -1.246 55.196 56.400 0.070 0.000 0.943 196 E CB 0.521 30.247 29.700 0.043 0.000 0.923 196 E HN 0.423 nan 8.360 nan 0.000 0.486 197 P HA -0.037 nan 4.420 nan 0.000 0.272 197 P C -0.043 177.334 177.300 0.128 0.000 1.230 197 P CA -0.158 63.019 63.100 0.129 0.000 0.788 197 P CB 0.382 32.146 31.700 0.107 0.000 0.949 198 F N 1.521 121.478 119.950 0.011 0.000 2.065 198 F HA -0.254 4.267 4.527 -0.011 0.000 0.298 198 F C 2.028 177.797 175.800 -0.051 0.000 1.112 198 F CA 1.535 59.492 58.000 -0.072 0.000 1.212 198 F CB -0.650 38.220 39.000 -0.215 0.000 0.975 198 F HN 0.188 nan 8.300 nan 0.000 0.476 199 F N 1.415 121.294 119.950 -0.118 0.000 2.216 199 F HA -0.221 4.297 4.527 -0.015 0.000 0.300 199 F C 2.328 178.015 175.800 -0.189 0.000 1.085 199 F CA 2.035 59.912 58.000 -0.205 0.000 1.326 199 F CB -0.579 38.387 39.000 -0.058 0.000 1.027 199 F HN 0.071 nan 8.300 nan 0.000 0.497 200 D N -0.778 119.643 120.400 0.036 0.000 2.097 200 D HA -0.157 4.475 4.640 -0.013 0.000 0.195 200 D C 2.360 178.575 176.300 -0.141 0.000 0.989 200 D CA 1.683 55.684 54.000 0.002 0.000 0.827 200 D CB -0.196 40.642 40.800 0.065 0.000 0.966 200 D HN 0.254 nan 8.370 nan 0.000 0.456 201 S N 1.043 116.618 115.700 -0.208 0.000 2.368 201 S HA -0.154 4.308 4.470 -0.013 0.000 0.225 201 S C 1.972 176.347 174.600 -0.375 0.000 1.030 201 S CA 0.466 58.514 58.200 -0.252 0.000 0.999 201 S CB -0.300 62.755 63.200 -0.241 0.000 0.844 201 S HN 0.171 nan 8.310 nan 0.000 0.459 202 L N 1.936 122.785 121.223 -0.624 0.000 2.012 202 L HA -0.062 4.270 4.340 -0.013 0.000 0.210 202 L C 2.188 178.778 176.870 -0.467 0.000 1.073 202 L CA 1.685 56.126 54.840 -0.665 0.000 0.748 202 L CB -0.712 40.749 42.059 -0.998 0.000 0.891 202 L HN 0.131 nan 8.230 nan 0.000 0.431 203 V N -0.203 119.438 119.914 -0.457 0.000 2.358 203 V HA -0.279 3.833 4.120 -0.013 0.000 0.246 203 V C 2.603 178.582 176.094 -0.191 0.000 1.047 203 V CA 2.142 64.274 62.300 -0.280 0.000 1.035 203 V CB -0.683 31.043 31.823 -0.161 0.000 0.658 203 V HN 0.466 nan 8.190 nan 0.000 0.452 204 K N -0.335 119.963 120.400 -0.170 0.000 2.097 204 K HA -0.184 4.128 4.320 -0.013 0.000 0.206 204 K C 2.175 178.681 176.600 -0.158 0.000 1.049 204 K CA 1.485 57.692 56.287 -0.132 0.000 0.933 204 K CB -0.154 32.288 32.500 -0.097 0.000 0.717 204 K HN 0.539 nan 8.250 nan 0.000 0.442 205 Q N 0.038 119.730 119.800 -0.179 0.000 2.354 205 Q HA -0.015 4.317 4.340 -0.013 0.000 0.203 205 Q C 0.796 176.689 176.000 -0.178 0.000 0.933 205 Q CA 0.829 56.535 55.803 -0.161 0.000 0.901 205 Q CB 0.625 29.275 28.738 -0.148 0.000 1.007 205 Q HN 0.344 nan 8.270 nan 0.000 0.495 206 T N -3.842 110.590 114.554 -0.204 0.000 2.807 206 T HA 0.281 4.623 4.350 -0.013 0.000 0.277 206 T C -0.015 174.544 174.700 -0.234 0.000 1.006 206 T CA -0.751 61.243 62.100 -0.175 0.000 1.006 206 T CB 0.955 69.753 68.868 -0.117 0.000 1.274 206 T HN 0.030 nan 8.240 nan 0.000 0.569 207 H N -1.033 118.009 119.070 -0.046 0.000 2.519 207 H HA 0.471 5.019 4.556 -0.014 0.000 0.289 207 H C 0.144 175.464 175.328 -0.013 0.000 1.040 207 H CA -0.207 55.826 56.048 -0.024 0.000 1.165 207 H CB -0.040 29.715 29.762 -0.012 0.000 1.462 207 H HN 0.247 nan 8.280 nan 0.000 0.555 208 V N 3.110 123.044 119.914 0.034 0.000 2.529 208 V HA 0.043 4.155 4.120 -0.013 0.000 0.292 208 V C -1.779 174.342 176.094 0.045 0.000 1.028 208 V CA -1.545 60.774 62.300 0.032 0.000 1.074 208 V CB 0.730 32.521 31.823 -0.053 0.000 0.958 208 V HN 0.223 nan 8.190 nan 0.000 0.481 209 P HA 0.016 nan 4.420 nan 0.000 0.266 209 P C -0.054 177.360 177.300 0.190 0.000 1.195 209 P CA -0.114 63.069 63.100 0.138 0.000 0.768 209 P CB 0.264 32.062 31.700 0.163 0.000 0.838 210 N N 3.186 122.005 118.700 0.199 0.000 3.103 210 N HA 0.177 4.909 4.740 -0.013 0.000 0.305 210 N C -0.897 174.821 175.510 0.348 0.000 1.232 210 N CA 0.340 53.587 53.050 0.329 0.000 1.190 210 N CB -1.179 37.454 38.487 0.242 0.000 1.461 210 N HN 0.351 nan 8.380 nan 0.000 0.538 211 L N 1.764 123.246 121.223 0.431 0.000 2.672 211 L HA 0.573 4.905 4.340 -0.013 0.000 0.256 211 L C -1.825 175.225 176.870 0.301 0.000 0.946 211 L CA -0.910 54.051 54.840 0.201 0.000 0.889 211 L CB 1.033 43.144 42.059 0.087 0.000 1.441 211 L HN 0.149 nan 8.230 nan 0.000 0.418 212 F N 1.217 121.133 119.950 -0.057 0.000 2.645 212 F HA 0.915 5.433 4.527 -0.015 0.000 0.310 212 F C -1.068 174.657 175.800 -0.125 0.000 1.102 212 F CA -0.435 57.514 58.000 -0.085 0.000 0.952 212 F CB 1.725 40.618 39.000 -0.177 0.000 1.326 212 F HN 0.468 nan 8.300 nan 0.000 0.456 213 S N 1.716 117.415 115.700 -0.001 0.000 2.570 213 S HA 0.865 5.327 4.470 -0.013 0.000 0.286 213 S C -1.576 173.019 174.600 -0.009 0.000 1.099 213 S CA -0.863 57.215 58.200 -0.203 0.000 0.913 213 S CB 1.959 64.866 63.200 -0.488 0.000 1.085 213 S HN 0.866 nan 8.310 nan 0.000 0.480 214 L N 1.634 122.812 121.223 -0.075 0.000 2.381 214 L HA 0.548 4.880 4.340 -0.013 0.000 0.274 214 L C -0.448 176.452 176.870 0.049 0.000 0.988 214 L CA -0.390 54.460 54.840 0.017 0.000 0.824 214 L CB 2.073 44.146 42.059 0.024 0.000 1.263 214 L HN 0.778 nan 8.230 nan 0.000 0.410 215 Q N 4.834 124.706 119.800 0.119 0.000 2.462 215 Q HA 0.467 4.799 4.340 -0.013 0.000 0.247 215 Q C -1.481 174.485 176.000 -0.057 0.000 1.044 215 Q CA -0.533 55.346 55.803 0.126 0.000 0.803 215 Q CB 1.044 29.883 28.738 0.169 0.000 1.190 215 Q HN 0.611 nan 8.270 nan 0.000 0.507 216 L N 3.042 124.174 121.223 -0.151 0.000 2.276 216 L HA 0.322 4.654 4.340 -0.013 0.000 0.286 216 L C 0.367 177.185 176.870 -0.086 0.000 1.061 216 L CA -0.634 53.990 54.840 -0.361 0.000 0.807 216 L CB 1.136 42.826 42.059 -0.616 0.000 1.177 216 L HN 0.767 nan 8.230 nan 0.000 0.429 217 c N 1.906 120.523 118.600 0.028 0.000 3.070 217 c HA 0.360 4.922 4.570 -0.013 0.000 0.280 217 c C 1.513 175.672 174.090 0.115 0.000 1.264 217 c CA 0.180 56.552 56.329 0.072 0.000 1.690 217 c CB -0.697 41.844 42.510 0.052 0.000 2.049 217 c HN 1.189 nan 8.230 nan 0.000 0.636 218 G N 1.604 110.549 108.800 0.241 0.000 2.566 218 G HA2 -0.049 3.903 3.960 -0.013 0.000 0.280 218 G HA3 -0.049 3.903 3.960 -0.013 0.000 0.280 218 G C 0.689 175.639 174.900 0.083 0.000 1.225 218 G CA 0.395 45.599 45.100 0.173 0.000 0.966 218 G HN 0.788 nan 8.290 nan 0.000 0.560 219 A N -1.100 121.748 122.820 0.047 0.000 2.283 219 A HA 0.810 5.122 4.320 -0.013 0.000 0.225 219 A C 2.208 179.799 177.584 0.012 0.000 2.109 219 A CA 1.945 53.998 52.037 0.026 0.000 0.889 219 A CB -0.369 18.650 19.000 0.032 0.000 1.437 219 A HN 3.070 nan 8.150 nan 0.000 0.595 220 G N -3.523 105.285 108.800 0.013 0.000 2.716 220 G HA2 0.418 4.370 3.960 -0.013 0.000 0.686 220 G HA3 0.418 4.370 3.960 -0.013 0.000 0.686 220 G C -0.435 174.466 174.900 0.001 0.000 1.337 220 G CA -0.390 44.700 45.100 -0.016 0.000 0.829 220 G HN 1.891 nan 8.290 nan 0.000 0.599 230 A N 1.522 124.338 122.820 -0.007 0.000 2.531 230 A HA 0.609 4.921 4.320 -0.013 0.000 0.236 230 A C 0.814 178.388 177.584 -0.017 0.000 1.062 230 A CA 0.780 52.814 52.037 -0.004 0.000 0.760 230 A CB -0.213 18.793 19.000 0.010 0.000 0.995 230 A HN 1.971 nan 8.150 nan 0.000 0.501 231 S N 0.081 115.772 115.700 -0.015 0.000 2.562 231 S HA 0.502 4.964 4.470 -0.013 0.000 0.275 231 S C 0.275 174.847 174.600 -0.046 0.000 1.281 231 S CA -0.174 58.007 58.200 -0.031 0.000 1.045 231 S CB 1.063 64.255 63.200 -0.014 0.000 0.962 231 S HN 1.284 nan 8.310 nan 0.000 0.503 232 V N 0.085 119.940 119.914 -0.099 0.000 3.019 232 V HA 1.092 5.205 4.120 -0.013 0.000 0.317 232 V C 0.207 176.279 176.094 -0.036 0.000 1.094 232 V CA -0.697 61.554 62.300 -0.082 0.000 1.000 232 V CB 1.487 33.173 31.823 -0.227 0.000 1.060 232 V HN 0.922 nan 8.190 nan 0.000 0.443 233 G N -0.989 107.880 108.800 0.115 0.000 2.690 233 G HA2 0.915 4.867 3.960 -0.013 0.000 0.291 233 G HA3 0.915 4.867 3.960 -0.013 0.000 0.291 233 G C -0.536 174.478 174.900 0.191 0.000 1.403 233 G CA -0.221 44.950 45.100 0.118 0.000 0.864 233 G HN 1.671 nan 8.290 nan 0.000 0.480 234 G N -1.181 107.673 108.800 0.090 0.000 2.427 234 G HA2 0.619 4.572 3.960 -0.013 0.000 0.306 234 G HA3 0.619 4.572 3.960 -0.013 0.000 0.306 234 G C -1.355 173.540 174.900 -0.007 0.000 1.280 234 G CA -0.103 45.000 45.100 0.005 0.000 0.837 234 G HN 1.201 nan 8.290 nan 0.000 0.482 235 S N -0.267 115.426 115.700 -0.012 0.000 2.538 235 S HA 0.634 5.096 4.470 -0.013 0.000 0.288 235 S C -0.558 174.061 174.600 0.031 0.000 1.108 235 S CA -0.495 57.717 58.200 0.020 0.000 0.971 235 S CB 1.699 64.924 63.200 0.042 0.000 1.041 235 S HN 0.768 nan 8.310 nan 0.000 0.483 236 M N 4.743 124.364 119.600 0.035 0.000 2.072 236 M HA 0.490 4.962 4.480 -0.013 0.000 0.331 236 M C -1.706 174.644 176.300 0.083 0.000 1.004 236 M CA -0.657 54.672 55.300 0.048 0.000 0.952 236 M CB 0.199 32.796 32.600 -0.004 0.000 1.511 236 M HN 0.459 nan 8.290 nan 0.000 0.422 237 I N 7.060 127.685 120.570 0.092 0.000 2.307 237 I HA 0.323 4.485 4.170 -0.013 0.000 0.289 237 I C -0.239 175.923 176.117 0.075 0.000 1.021 237 I CA -0.395 60.925 61.300 0.034 0.000 1.224 237 I CB 0.460 38.392 38.000 -0.113 0.000 1.376 237 I HN 0.746 nan 8.210 nan 0.000 0.470 238 I N 5.081 125.743 120.570 0.153 0.000 2.331 238 I HA 0.432 4.594 4.170 -0.013 0.000 0.292 238 I C 1.122 177.393 176.117 0.257 0.000 0.998 238 I CA 0.025 61.485 61.300 0.267 0.000 1.267 238 I CB 1.473 39.637 38.000 0.274 0.000 1.386 238 I HN 0.862 nan 8.210 nan 0.000 0.476 239 G N 3.894 112.866 108.800 0.286 0.000 2.159 239 G HA2 -0.046 3.906 3.960 -0.013 0.000 0.227 239 G HA3 -0.046 3.906 3.960 -0.013 0.000 0.227 239 G C 0.191 175.245 174.900 0.256 0.000 0.986 239 G CA -0.251 45.014 45.100 0.276 0.000 0.651 239 G HN 1.228 nan 8.290 nan 0.000 0.523 240 G N -1.265 107.557 108.800 0.036 0.000 2.340 240 G HA2 0.557 4.509 3.960 -0.013 0.000 0.299 240 G HA3 0.557 4.509 3.960 -0.013 0.000 0.299 240 G C -1.486 173.215 174.900 -0.331 0.000 1.291 240 G CA -0.408 44.660 45.100 -0.054 0.000 0.841 240 G HN 0.778 nan 8.290 nan 0.000 0.500 241 I N 1.095 121.573 120.570 -0.152 0.000 2.378 241 I HA 0.304 4.466 4.170 -0.013 0.000 0.291 241 I C -1.108 175.034 176.117 0.042 0.000 0.992 241 I CA -0.630 60.647 61.300 -0.038 0.000 1.154 241 I CB 2.021 40.031 38.000 0.016 0.000 1.315 241 I HN 0.341 nan 8.210 nan 0.000 0.448 242 D N 5.653 126.082 120.400 0.048 0.000 2.396 242 D HA 0.141 4.773 4.640 -0.013 0.000 0.225 242 D C 1.063 177.389 176.300 0.043 0.000 1.121 242 D CA -0.064 54.005 54.000 0.114 0.000 0.853 242 D CB 0.650 41.468 40.800 0.030 0.000 1.043 242 D HN 0.484 nan 8.370 nan 0.000 0.500 243 H N 1.611 120.728 119.070 0.078 0.000 2.521 243 H HA -0.088 4.460 4.556 -0.013 0.000 0.286 243 H C 1.737 176.873 175.328 -0.319 0.000 1.034 243 H CA 1.066 57.029 56.048 -0.142 0.000 1.278 243 H CB 0.446 30.142 29.762 -0.111 0.000 1.386 243 H HN 0.396 nan 8.280 nan 0.000 0.567 244 S N 0.522 116.181 115.700 -0.069 0.000 2.522 244 S HA 0.003 4.465 4.470 -0.013 0.000 0.227 244 S C 1.826 176.323 174.600 -0.171 0.000 0.986 244 S CA 0.191 58.327 58.200 -0.106 0.000 0.929 244 S CB -0.358 62.821 63.200 -0.035 0.000 0.769 244 S HN 0.304 nan 8.310 nan 0.000 0.529 245 L N 0.242 121.297 121.223 -0.279 0.000 2.567 245 L HA 0.342 4.674 4.340 -0.013 0.000 0.225 245 L C 0.360 177.076 176.870 -0.256 0.000 1.119 245 L CA -0.208 54.409 54.840 -0.371 0.000 0.871 245 L CB -0.287 41.317 42.059 -0.759 0.000 1.036 245 L HN 0.584 nan 8.230 nan 0.000 0.459 246 Y N -2.130 117.994 120.300 -0.294 0.000 2.625 246 Y HA 0.672 5.212 4.550 -0.016 0.000 0.338 246 Y C -0.438 175.441 175.900 -0.034 0.000 1.123 246 Y CA -1.480 56.551 58.100 -0.115 0.000 1.046 246 Y CB 1.032 39.471 38.460 -0.034 0.000 1.299 246 Y HN -0.093 nan 8.280 nan 0.000 0.464 247 T N -0.761 113.852 114.554 0.099 0.000 2.916 247 T HA 0.792 5.134 4.350 -0.013 0.000 0.292 247 T C 0.358 175.159 174.700 0.169 0.000 1.055 247 T CA -0.229 61.883 62.100 0.021 0.000 1.009 247 T CB 1.098 69.981 68.868 0.025 0.000 1.118 247 T HN 2.339 nan 8.240 nan 0.000 0.497 248 G N 1.588 110.453 108.800 0.108 0.000 2.598 248 G HA2 -0.078 3.874 3.960 -0.013 0.000 0.244 248 G HA3 -0.078 3.874 3.960 -0.013 0.000 0.244 248 G C -0.194 174.833 174.900 0.211 0.000 1.302 248 G CA -0.265 44.920 45.100 0.143 0.000 0.903 248 G HN 1.277 nan 8.290 nan 0.000 0.575 249 S N -0.464 115.331 115.700 0.157 0.000 2.585 249 S HA 0.629 5.091 4.470 -0.013 0.000 0.277 249 S C 0.422 174.990 174.600 -0.054 0.000 1.241 249 S CA -0.534 57.690 58.200 0.041 0.000 1.041 249 S CB 1.433 64.578 63.200 -0.091 0.000 0.987 249 S HN 0.629 nan 8.310 nan 0.000 0.512 250 L N 2.458 123.525 121.223 -0.261 0.000 2.281 250 L HA 0.342 4.675 4.340 -0.013 0.000 0.285 250 L C -1.076 175.360 176.870 -0.723 0.000 1.074 250 L CA -0.258 54.269 54.840 -0.522 0.000 0.817 250 L CB 0.467 42.123 42.059 -0.671 0.000 1.168 250 L HN 0.663 nan 8.230 nan 0.000 0.434 251 W N 3.136 123.989 121.300 -0.746 0.000 2.520 251 W HA 0.417 5.068 4.660 -0.015 0.000 0.323 251 W C -0.660 175.218 176.519 -1.069 0.000 1.062 251 W CA -0.190 56.560 57.345 -0.993 0.000 1.215 251 W CB 1.114 29.644 29.460 -1.550 0.000 1.340 251 W HN 0.245 nan 8.180 nan 0.000 0.516 252 Y N 1.736 121.871 120.300 -0.274 0.000 2.341 252 Y HA 0.454 4.997 4.550 -0.013 0.000 0.337 252 Y C 0.568 176.629 175.900 0.269 0.000 1.014 252 Y CA -0.721 57.361 58.100 -0.030 0.000 1.111 252 Y CB 2.067 40.486 38.460 -0.067 0.000 1.194 252 Y HN 0.133 nan 8.280 nan 0.000 0.462 253 T N 5.826 120.699 114.554 0.531 0.000 2.823 253 T HA 0.438 4.780 4.350 -0.013 0.000 0.279 253 T C -2.792 172.076 174.700 0.279 0.000 0.998 253 T CA -2.566 59.803 62.100 0.449 0.000 0.994 253 T CB 0.889 69.987 68.868 0.383 0.000 0.960 253 T HN 0.299 nan 8.240 nan 0.000 0.448 254 P HA 0.235 nan 4.420 nan 0.000 0.271 254 P C -0.357 177.042 177.300 0.164 0.000 1.216 254 P CA -0.204 62.991 63.100 0.158 0.000 0.776 254 P CB 0.527 32.304 31.700 0.129 0.000 0.881 255 I N 3.753 124.420 120.570 0.162 0.000 2.421 255 I HA 0.106 4.268 4.170 -0.013 0.000 0.291 255 I C 2.164 178.378 176.117 0.162 0.000 1.089 255 I CA -0.026 61.395 61.300 0.201 0.000 1.354 255 I CB 0.398 38.547 38.000 0.248 0.000 1.413 255 I HN 0.442 nan 8.210 nan 0.000 0.513 256 R N 5.634 126.246 120.500 0.185 0.000 2.075 256 R HA 0.005 4.337 4.340 -0.013 0.000 0.232 256 R C 0.773 177.149 176.300 0.126 0.000 1.126 256 R CA 1.217 57.409 56.100 0.154 0.000 0.963 256 R CB 0.294 30.704 30.300 0.183 0.000 0.858 256 R HN 0.601 nan 8.270 nan 0.000 0.435 257 R N -0.213 120.403 120.500 0.193 0.000 2.626 257 R HA 0.123 4.455 4.340 -0.013 0.000 0.274 257 R C -1.585 174.828 176.300 0.188 0.000 1.031 257 R CA -0.494 55.671 56.100 0.108 0.000 0.898 257 R CB 1.698 31.978 30.300 -0.033 0.000 1.222 257 R HN 0.039 nan 8.270 nan 0.000 0.455 258 E N 4.587 124.727 120.200 -0.099 0.000 1.892 258 E HA 0.086 4.428 4.350 -0.013 0.000 0.271 258 E C -0.285 176.259 176.600 -0.093 0.000 1.146 258 E CA -0.031 56.053 56.400 -0.527 0.000 1.096 258 E CB 0.249 29.326 29.700 -1.039 0.000 1.155 258 E HN 0.476 nan 8.360 nan 0.000 0.458 259 W N 1.124 122.383 121.300 -0.070 0.000 4.526 259 W HA 0.200 4.854 4.660 -0.011 0.000 0.175 259 W C -0.145 176.341 176.519 -0.054 0.000 3.132 259 W CA -0.253 57.080 57.345 -0.020 0.000 1.746 259 W CB -0.672 28.760 29.460 -0.046 0.000 1.875 259 W HN -0.001 nan 8.180 nan 0.000 0.544 260 Y N 0.589 120.580 120.300 -0.516 0.000 2.240 260 Y HA 0.241 4.782 4.550 -0.014 0.000 0.341 260 Y C -0.021 175.764 175.900 -0.191 0.000 1.326 260 Y CA -0.218 57.609 58.100 -0.455 0.000 1.569 260 Y CB -0.047 37.985 38.460 -0.713 0.000 1.426 260 Y HN -0.155 nan 8.280 nan 0.000 0.587 261 Y N 0.871 121.331 120.300 0.267 0.000 2.632 261 Y HA 0.105 4.648 4.550 -0.012 0.000 0.336 261 Y C 0.388 176.419 175.900 0.219 0.000 1.237 261 Y CA -0.323 57.960 58.100 0.305 0.000 1.595 261 Y CB -0.310 38.356 38.460 0.343 0.000 1.508 261 Y HN 0.408 nan 8.280 nan 0.000 0.480 262 E N 2.840 123.236 120.200 0.326 0.000 2.289 262 E HA 0.450 4.793 4.350 -0.013 0.000 0.278 262 E C -0.718 176.036 176.600 0.257 0.000 1.032 262 E CA -0.520 56.048 56.400 0.280 0.000 0.854 262 E CB 0.836 30.804 29.700 0.447 0.000 1.046 262 E HN 0.419 nan 8.360 nan 0.000 0.409 263 V N 1.581 121.610 119.914 0.192 0.000 3.156 263 V HA 0.609 4.721 4.120 -0.013 0.000 0.311 263 V C -0.772 175.394 176.094 0.120 0.000 1.208 263 V CA -1.060 61.333 62.300 0.155 0.000 1.063 263 V CB 1.862 33.763 31.823 0.130 0.000 1.098 263 V HN 0.527 nan 8.190 nan 0.000 0.452 264 I N 1.862 122.484 120.570 0.086 0.000 2.418 264 I HA 0.513 4.676 4.170 -0.013 0.000 0.287 264 I C -0.479 175.647 176.117 0.014 0.000 1.008 264 I CA -0.531 60.814 61.300 0.075 0.000 1.104 264 I CB 1.504 39.557 38.000 0.089 0.000 1.264 264 I HN 0.593 nan 8.210 nan 0.000 0.438 265 I N 6.482 127.067 120.570 0.025 0.000 2.331 265 I HA 0.180 4.342 4.170 -0.013 0.000 0.292 265 I C 1.227 177.383 176.117 0.065 0.000 0.998 265 I CA -0.313 60.968 61.300 -0.033 0.000 1.267 265 I CB 1.714 39.670 38.000 -0.074 0.000 1.386 265 I HN 0.481 nan 8.210 nan 0.000 0.476 266 V N 2.875 122.795 119.914 0.011 0.000 3.661 266 V HA 0.389 4.501 4.120 -0.013 0.000 0.271 266 V C 0.540 176.677 176.094 0.070 0.000 1.315 266 V CA 0.164 62.507 62.300 0.072 0.000 1.072 266 V CB -0.119 31.716 31.823 0.020 0.000 0.830 266 V HN 0.905 nan 8.190 nan 0.000 0.443 267 R N -0.058 120.374 120.500 -0.112 0.000 2.728 267 R HA 0.589 4.921 4.340 -0.013 0.000 0.259 267 R C -2.499 173.551 176.300 -0.418 0.000 1.057 267 R CA 0.077 56.022 56.100 -0.259 0.000 0.908 267 R CB 2.408 32.441 30.300 -0.445 0.000 1.259 267 R HN 0.408 nan 8.270 nan 0.000 0.472 268 V N 1.798 121.415 119.914 -0.495 0.000 2.760 268 V HA 0.686 4.798 4.120 -0.013 0.000 0.309 268 V C -1.443 174.564 176.094 -0.146 0.000 1.077 268 V CA -0.328 61.786 62.300 -0.309 0.000 0.910 268 V CB 2.079 33.629 31.823 -0.456 0.000 1.008 268 V HN 0.940 nan 8.190 nan 0.000 0.424 269 E N 6.615 126.784 120.200 -0.051 0.000 2.288 269 E HA 0.633 4.975 4.350 -0.013 0.000 0.268 269 E C -1.422 175.172 176.600 -0.010 0.000 0.885 269 E CA -1.124 55.260 56.400 -0.026 0.000 0.767 269 E CB 2.733 32.428 29.700 -0.007 0.000 1.220 269 E HN 0.557 nan 8.360 nan 0.000 0.427 270 I N 2.392 122.961 120.570 -0.000 0.000 2.355 270 I HA 0.197 4.359 4.170 -0.013 0.000 0.288 270 I C -0.100 176.043 176.117 0.043 0.000 0.999 270 I CA -0.958 60.356 61.300 0.023 0.000 1.163 270 I CB 0.280 38.289 38.000 0.015 0.000 1.316 270 I HN 0.657 nan 8.210 nan 0.000 0.454 271 N N 5.125 123.867 118.700 0.069 0.000 2.714 271 N HA -0.205 4.527 4.740 -0.013 0.000 0.252 271 N C 1.196 176.734 175.510 0.047 0.000 1.014 271 N CA 1.342 54.435 53.050 0.072 0.000 0.735 271 N CB -0.781 37.756 38.487 0.083 0.000 0.924 271 N HN 1.120 nan 8.380 nan 0.000 0.540 272 G N -1.427 107.394 108.800 0.036 0.000 2.184 272 G HA2 -0.379 3.573 3.960 -0.013 0.000 0.264 272 G HA3 -0.379 3.573 3.960 -0.013 0.000 0.264 272 G C -0.032 174.870 174.900 0.005 0.000 0.975 272 G CA 0.807 45.920 45.100 0.023 0.000 0.642 272 G HN 0.739 nan 8.290 nan 0.000 0.536 273 Q N 1.387 121.190 119.800 0.005 0.000 2.349 273 Q HA 0.518 4.850 4.340 -0.013 0.000 0.254 273 Q C -0.126 175.861 176.000 -0.022 0.000 0.980 273 Q CA -0.563 55.235 55.803 -0.008 0.000 0.924 273 Q CB 0.898 29.636 28.738 -0.000 0.000 1.209 273 Q HN 0.256 nan 8.270 nan 0.000 0.445 274 D N 3.575 123.951 120.400 -0.041 0.000 2.458 274 D HA -0.062 4.570 4.640 -0.013 0.000 0.243 274 D C 0.547 176.836 176.300 -0.018 0.000 1.146 274 D CA 0.336 54.304 54.000 -0.054 0.000 0.877 274 D CB 0.821 41.576 40.800 -0.075 0.000 1.176 274 D HN 0.800 nan 8.370 nan 0.000 0.461 275 L N 3.192 124.421 121.223 0.010 0.000 2.376 275 L HA -0.059 4.273 4.340 -0.013 0.000 0.219 275 L C 1.135 178.034 176.870 0.049 0.000 1.133 275 L CA 0.409 55.278 54.840 0.048 0.000 0.816 275 L CB -0.405 41.723 42.059 0.115 0.000 0.933 275 L HN 0.607 nan 8.230 nan 0.000 0.449 276 K N 0.390 120.815 120.400 0.041 0.000 3.150 276 K HA -0.186 4.126 4.320 -0.013 0.000 0.267 276 K C -0.290 176.303 176.600 -0.013 0.000 1.028 276 K CA 0.626 56.917 56.287 0.007 0.000 0.753 276 K CB -1.405 31.086 32.500 -0.015 0.000 1.288 276 K HN 0.331 nan 8.250 nan 0.000 0.473 277 M N 0.376 119.969 119.600 -0.011 0.000 2.537 277 M HA 0.186 4.658 4.480 -0.013 0.000 0.324 277 M C 0.308 176.462 176.300 -0.244 0.000 1.187 277 M CA -0.899 54.302 55.300 -0.165 0.000 0.993 277 M CB 1.189 33.610 32.600 -0.300 0.000 1.666 277 M HN 0.010 nan 8.290 nan 0.000 0.461 278 D N 1.492 121.757 120.400 -0.225 0.000 2.531 278 D HA -0.033 4.599 4.640 -0.013 0.000 0.239 278 D C 1.059 177.165 176.300 -0.323 0.000 1.144 278 D CA -0.044 53.838 54.000 -0.196 0.000 0.869 278 D CB 0.979 41.693 40.800 -0.143 0.000 1.160 278 D HN 0.870 nan 8.370 nan 0.000 0.484 279 c N 3.745 122.230 118.600 -0.191 0.000 2.430 279 c HA 0.015 4.577 4.570 -0.013 0.000 0.288 279 c C 2.041 176.085 174.090 -0.075 0.000 1.448 279 c CA -0.166 56.088 56.329 -0.125 0.000 1.784 279 c CB -0.651 41.917 42.510 0.097 0.000 1.776 279 c HN 0.596 nan 8.230 nan 0.000 0.547 280 K N 0.962 121.327 120.400 -0.057 0.000 2.147 280 K HA -0.098 4.214 4.320 -0.013 0.000 0.205 280 K C 2.119 178.746 176.600 0.044 0.000 1.049 280 K CA 1.387 57.714 56.287 0.067 0.000 0.936 280 K CB -0.162 32.394 32.500 0.092 0.000 0.722 280 K HN 0.573 nan 8.250 nan 0.000 0.446 281 E N 0.145 120.243 120.200 -0.171 0.000 2.153 281 E HA -0.172 4.170 4.350 -0.013 0.000 0.194 281 E C 1.777 178.342 176.600 -0.057 0.000 0.988 281 E CA 1.228 57.512 56.400 -0.193 0.000 0.811 281 E CB -0.152 29.340 29.700 -0.345 0.000 0.746 281 E HN 0.424 nan 8.360 nan 0.000 0.466 282 Y N 0.803 121.137 120.300 0.057 0.000 2.439 282 Y HA 0.004 4.547 4.550 -0.012 0.000 0.292 282 Y C 1.242 177.173 175.900 0.053 0.000 1.130 282 Y CA 0.530 58.655 58.100 0.041 0.000 1.254 282 Y CB -0.051 38.417 38.460 0.012 0.000 1.000 282 Y HN 0.025 nan 8.280 nan 0.000 0.554 283 N N -0.952 117.874 118.700 0.211 0.000 2.480 283 N HA 0.003 4.735 4.740 -0.013 0.000 0.281 283 N C -1.193 174.401 175.510 0.141 0.000 1.381 283 N CA -0.089 53.064 53.050 0.172 0.000 0.903 283 N CB 0.231 38.836 38.487 0.195 0.000 1.274 283 N HN 0.196 nan 8.380 nan 0.000 0.505 284 Y N 2.652 122.880 120.300 -0.120 0.000 2.402 284 Y HA 0.195 4.737 4.550 -0.013 0.000 0.332 284 Y C 0.745 176.450 175.900 -0.326 0.000 0.960 284 Y CA -1.142 56.685 58.100 -0.454 0.000 1.228 284 Y CB 0.597 38.788 38.460 -0.449 0.000 1.120 284 Y HN 0.025 nan 8.280 nan 0.000 0.491 285 D N 4.069 124.080 120.400 -0.648 0.000 2.349 285 D HA 0.068 4.700 4.640 -0.013 0.000 0.214 285 D C -0.383 175.902 176.300 -0.025 0.000 1.063 285 D CA 0.163 53.862 54.000 -0.501 0.000 0.847 285 D CB 0.420 41.016 40.800 -0.341 0.000 0.933 285 D HN 0.641 nan 8.370 nan 0.000 0.513 286 K N -1.627 118.760 120.400 -0.022 0.000 2.615 286 K HA 0.545 4.858 4.320 -0.013 0.000 0.291 286 K C -1.633 174.979 176.600 0.021 0.000 1.017 286 K CA -0.872 55.468 56.287 0.088 0.000 0.882 286 K CB 1.425 34.011 32.500 0.144 0.000 1.522 286 K HN -0.192 nan 8.250 nan 0.000 0.412 287 S N 0.978 116.711 115.700 0.056 0.000 2.532 287 S HA 0.654 5.116 4.470 -0.013 0.000 0.299 287 S C -0.642 173.970 174.600 0.019 0.000 1.105 287 S CA -0.857 57.356 58.200 0.023 0.000 1.018 287 S CB 0.581 63.812 63.200 0.052 0.000 1.021 287 S HN 0.586 nan 8.310 nan 0.000 0.483 288 I N -0.609 119.947 120.570 -0.024 0.000 2.934 288 I HA 0.791 4.953 4.170 -0.013 0.000 0.306 288 I C -1.233 174.931 176.117 0.078 0.000 1.110 288 I CA -1.264 60.044 61.300 0.014 0.000 1.019 288 I CB 1.870 39.791 38.000 -0.133 0.000 1.227 288 I HN 0.254 nan 8.210 nan 0.000 0.434 289 V N 2.934 122.956 119.914 0.180 0.000 2.350 289 V HA 0.390 4.502 4.120 -0.013 0.000 0.276 289 V C -0.890 175.346 176.094 0.236 0.000 1.028 289 V CA 0.081 62.505 62.300 0.206 0.000 0.860 289 V CB 0.786 32.737 31.823 0.215 0.000 0.990 289 V HN 0.745 nan 8.190 nan 0.000 0.453 290 D N 2.959 123.451 120.400 0.153 0.000 2.421 290 D HA 0.236 4.868 4.640 -0.013 0.000 0.254 290 D C 1.076 177.424 176.300 0.080 0.000 1.238 290 D CA -0.099 53.970 54.000 0.114 0.000 0.919 290 D CB 1.987 42.823 40.800 0.060 0.000 1.152 290 D HN 0.463 nan 8.370 nan 0.000 0.552 291 S N 1.413 117.146 115.700 0.055 0.000 2.474 291 S HA -0.005 4.457 4.470 -0.013 0.000 0.235 291 S C 1.763 176.376 174.600 0.021 0.000 0.997 291 S CA 0.630 58.846 58.200 0.027 0.000 0.949 291 S CB 0.043 63.218 63.200 -0.042 0.000 0.766 291 S HN 0.408 nan 8.310 nan 0.000 0.517 292 G N 0.349 109.145 108.800 -0.007 0.000 3.088 292 G HA2 0.328 4.280 3.960 -0.013 0.000 0.212 292 G HA3 0.328 4.280 3.960 -0.013 0.000 0.212 292 G C -0.012 174.885 174.900 -0.005 0.000 1.173 292 G CA -0.090 44.987 45.100 -0.038 0.000 0.779 292 G HN 0.464 nan 8.290 nan 0.000 0.540 293 T N -0.252 114.315 114.554 0.022 0.000 2.824 293 T HA 0.364 4.706 4.350 -0.013 0.000 0.282 293 T C 1.205 175.931 174.700 0.044 0.000 0.993 293 T CA -0.386 61.729 62.100 0.025 0.000 0.967 293 T CB 2.043 70.918 68.868 0.011 0.000 0.960 293 T HN -0.044 nan 8.240 nan 0.000 0.441 294 T N 2.949 117.528 114.554 0.042 0.000 2.732 294 T HA -0.000 4.342 4.350 -0.013 0.000 0.261 294 T C 1.091 175.815 174.700 0.040 0.000 1.040 294 T CA 0.935 63.066 62.100 0.052 0.000 1.145 294 T CB -0.075 68.817 68.868 0.041 0.000 0.866 294 T HN 0.388 nan 8.240 nan 0.000 0.427 295 N N 1.173 119.878 118.700 0.009 0.000 2.445 295 N HA 0.346 5.078 4.740 -0.013 0.000 0.264 295 N C -0.731 174.770 175.510 -0.015 0.000 1.227 295 N CA -0.710 52.329 53.050 -0.019 0.000 0.963 295 N CB 0.338 38.791 38.487 -0.057 0.000 1.188 295 N HN 0.089 nan 8.380 nan 0.000 0.491 296 L N 1.418 122.622 121.223 -0.032 0.000 2.325 296 L HA 0.250 4.582 4.340 -0.013 0.000 0.284 296 L C -0.204 176.640 176.870 -0.044 0.000 1.089 296 L CA 0.162 54.985 54.840 -0.028 0.000 0.836 296 L CB -0.219 41.820 42.059 -0.033 0.000 1.184 296 L HN 0.339 nan 8.230 nan 0.000 0.444 297 R N 6.157 126.635 120.500 -0.038 0.000 2.393 297 R HA 0.679 5.011 4.340 -0.013 0.000 0.310 297 R C -1.222 175.066 176.300 -0.020 0.000 0.968 297 R CA -0.738 55.330 56.100 -0.054 0.000 0.867 297 R CB 1.348 31.604 30.300 -0.073 0.000 1.124 297 R HN 0.607 nan 8.270 nan 0.000 0.450 298 L N 3.747 124.977 121.223 0.012 0.000 2.354 298 L HA 0.515 4.847 4.340 -0.013 0.000 0.269 298 L C -2.327 174.590 176.870 0.079 0.000 1.005 298 L CA -2.773 52.116 54.840 0.082 0.000 0.819 298 L CB 2.254 44.422 42.059 0.181 0.000 1.311 298 L HN 0.273 nan 8.230 nan 0.000 0.423 299 P HA -0.041 nan 4.420 nan 0.000 0.266 299 P C 0.281 177.671 177.300 0.151 0.000 1.193 299 P CA -0.041 63.118 63.100 0.098 0.000 0.770 299 P CB 0.663 32.457 31.700 0.157 0.000 0.836 300 K N 3.498 123.976 120.400 0.129 0.000 2.052 300 K HA -0.287 4.025 4.320 -0.013 0.000 0.215 300 K C 1.792 178.505 176.600 0.188 0.000 1.053 300 K CA 2.184 58.565 56.287 0.157 0.000 0.934 300 K CB -0.212 32.357 32.500 0.116 0.000 0.717 300 K HN 0.264 nan 8.250 nan 0.000 0.450 301 K N 0.140 120.621 120.400 0.135 0.000 2.097 301 K HA -0.099 4.213 4.320 -0.013 0.000 0.206 301 K C 1.878 178.536 176.600 0.097 0.000 1.049 301 K CA 1.346 57.685 56.287 0.087 0.000 0.933 301 K CB 0.121 32.637 32.500 0.027 0.000 0.717 301 K HN 0.058 nan 8.250 nan 0.000 0.442 302 V N 1.009 121.007 119.914 0.139 0.000 2.453 302 V HA -0.192 3.920 4.120 -0.013 0.000 0.247 302 V C 1.972 178.165 176.094 0.166 0.000 1.048 302 V CA 1.705 64.107 62.300 0.170 0.000 1.049 302 V CB -0.604 31.366 31.823 0.245 0.000 0.672 302 V HN 0.339 nan 8.190 nan 0.000 0.457 303 F N 1.402 121.388 119.950 0.061 0.000 2.095 303 F HA -0.211 4.308 4.527 -0.014 0.000 0.298 303 F C 2.423 178.254 175.800 0.052 0.000 1.104 303 F CA 2.191 60.225 58.000 0.056 0.000 1.232 303 F CB -0.093 38.941 39.000 0.056 0.000 0.987 303 F HN 0.173 nan 8.300 nan 0.000 0.475 304 E N 0.384 120.569 120.200 -0.024 0.000 2.085 304 E HA -0.232 4.110 4.350 -0.013 0.000 0.194 304 E C 2.356 178.852 176.600 -0.173 0.000 0.994 304 E CA 1.113 57.428 56.400 -0.142 0.000 0.801 304 E CB -0.452 29.254 29.700 0.010 0.000 0.743 304 E HN 0.539 nan 8.360 nan 0.000 0.453 305 A N 1.349 124.120 122.820 -0.082 0.000 1.933 305 A HA -0.103 4.209 4.320 -0.013 0.000 0.218 305 A C 2.355 179.878 177.584 -0.102 0.000 1.175 305 A CA 1.641 53.637 52.037 -0.069 0.000 0.628 305 A CB -0.582 18.413 19.000 -0.008 0.000 0.814 305 A HN 0.297 nan 8.150 nan 0.000 0.444 306 A N -0.532 122.218 122.820 -0.117 0.000 1.855 306 A HA 0.011 4.323 4.320 -0.013 0.000 0.215 306 A C 2.228 179.702 177.584 -0.184 0.000 1.191 306 A CA 1.747 53.714 52.037 -0.117 0.000 0.613 306 A CB -1.012 17.942 19.000 -0.077 0.000 0.829 306 A HN 0.382 nan 8.150 nan 0.000 0.442 307 V N 0.592 120.297 119.914 -0.349 0.000 2.287 307 V HA -0.295 3.817 4.120 -0.013 0.000 0.248 307 V C 2.568 178.397 176.094 -0.442 0.000 1.053 307 V CA 2.403 64.444 62.300 -0.432 0.000 1.027 307 V CB -0.695 30.747 31.823 -0.636 0.000 0.646 307 V HN 0.661 nan 8.190 nan 0.000 0.447 308 K N -0.136 120.063 120.400 -0.336 0.000 2.044 308 K HA -0.252 4.060 4.320 -0.013 0.000 0.210 308 K C 2.500 178.979 176.600 -0.202 0.000 1.049 308 K CA 2.086 58.215 56.287 -0.263 0.000 0.927 308 K CB -0.352 32.043 32.500 -0.174 0.000 0.713 308 K HN 0.425 nan 8.250 nan 0.000 0.443 309 S N 0.439 116.053 115.700 -0.143 0.000 2.368 309 S HA -0.064 4.398 4.470 -0.013 0.000 0.224 309 S C 1.958 176.529 174.600 -0.048 0.000 1.029 309 S CA 0.994 59.148 58.200 -0.077 0.000 0.988 309 S CB -0.182 62.990 63.200 -0.046 0.000 0.838 309 S HN 0.333 nan 8.310 nan 0.000 0.462 310 I N 1.048 121.581 120.570 -0.061 0.000 2.252 310 I HA -0.168 3.994 4.170 -0.013 0.000 0.245 310 I C 2.567 178.700 176.117 0.027 0.000 1.102 310 I CA 1.153 62.492 61.300 0.064 0.000 1.385 310 I CB -0.311 37.786 38.000 0.161 0.000 1.064 310 I HN 0.246 nan 8.210 nan 0.000 0.414 311 K N 0.988 121.202 120.400 -0.309 0.000 2.032 311 K HA -0.196 4.116 4.320 -0.013 0.000 0.209 311 K C 2.288 178.851 176.600 -0.062 0.000 1.048 311 K CA 1.703 57.786 56.287 -0.340 0.000 0.927 311 K CB -0.300 31.838 32.500 -0.603 0.000 0.712 311 K HN 0.328 nan 8.250 nan 0.000 0.441 312 A N 1.408 124.182 122.820 -0.076 0.000 1.877 312 A HA -0.118 4.194 4.320 -0.013 0.000 0.216 312 A C 2.370 179.962 177.584 0.013 0.000 1.186 312 A CA 1.873 53.892 52.037 -0.030 0.000 0.620 312 A CB -0.726 18.250 19.000 -0.040 0.000 0.822 312 A HN 0.352 nan 8.150 nan 0.000 0.443 313 A N 0.068 122.912 122.820 0.040 0.000 1.972 313 A HA -0.038 4.274 4.320 -0.013 0.000 0.219 313 A C 2.136 179.753 177.584 0.056 0.000 1.169 313 A CA 2.046 54.120 52.037 0.062 0.000 0.635 313 A CB -0.682 18.381 19.000 0.104 0.000 0.810 313 A HN 1.090 nan 8.150 nan 0.000 0.446 314 S N -0.243 115.512 115.700 0.092 0.000 2.583 314 S HA 0.141 4.603 4.470 -0.013 0.000 0.239 314 S C 1.354 176.000 174.600 0.077 0.000 0.966 314 S CA 0.575 58.798 58.200 0.038 0.000 0.973 314 S CB -0.382 62.846 63.200 0.046 0.000 0.794 314 S HN 0.728 nan 8.310 nan 0.000 0.463 315 S N 1.911 117.639 115.700 0.046 0.000 2.383 315 S HA -0.150 4.312 4.470 -0.013 0.000 0.229 315 S C 1.336 175.924 174.600 -0.019 0.000 1.030 315 S CA 1.234 59.448 58.200 0.024 0.000 1.002 315 S CB -1.925 61.277 63.200 0.002 0.000 0.829 315 S HN 0.838 nan 8.310 nan 0.000 0.467 316 T N 1.383 115.916 114.554 -0.036 0.000 2.708 316 T HA 0.234 4.576 4.350 -0.013 0.000 0.257 316 T C -0.251 174.387 174.700 -0.103 0.000 1.002 316 T CA 0.038 62.102 62.100 -0.061 0.000 1.269 316 T CB -1.086 67.747 68.868 -0.059 0.000 0.966 316 T HN 0.581 nan 8.240 nan 0.000 0.534 317 E N 1.516 121.641 120.200 -0.125 0.000 7.387 317 E HA -0.142 4.200 4.350 -0.013 0.000 0.318 317 E C -0.359 176.000 176.600 -0.402 0.000 0.824 317 E CA 0.349 56.615 56.400 -0.222 0.000 1.347 317 E CB -0.092 29.484 29.700 -0.207 0.000 0.927 317 E HN 0.808 nan 8.360 nan 0.000 0.269 318 K N 1.789 121.976 120.400 -0.356 0.000 2.240 318 K HA 0.738 5.050 4.320 -0.013 0.000 0.237 318 K C -0.220 176.027 176.600 -0.588 0.000 1.027 318 K CA -0.587 55.518 56.287 -0.303 0.000 0.937 318 K CB 0.718 33.230 32.500 0.021 0.000 1.171 318 K HN 0.156 nan 8.250 nan 0.000 0.479 319 F N -0.114 119.934 119.950 0.162 0.000 2.631 319 F HA 0.406 4.926 4.527 -0.012 0.000 0.328 319 F C -2.107 173.770 175.800 0.128 0.000 1.067 319 F CA -2.570 55.422 58.000 -0.013 0.000 0.969 319 F CB 0.291 39.064 39.000 -0.378 0.000 1.332 319 F HN 0.248 nan 8.300 nan 0.000 0.490 320 P HA 0.114 nan 4.420 nan 0.000 0.272 320 P C 0.177 177.684 177.300 0.344 0.000 1.223 320 P CA -0.150 63.086 63.100 0.226 0.000 0.784 320 P CB 0.598 32.379 31.700 0.134 0.000 0.923 321 D N 0.927 121.542 120.400 0.359 0.000 2.312 321 D HA -0.079 4.553 4.640 -0.013 0.000 0.211 321 D C 1.723 178.210 176.300 0.311 0.000 0.964 321 D CA 0.870 55.141 54.000 0.452 0.000 0.877 321 D CB -0.886 40.103 40.800 0.314 0.000 0.924 321 D HN 0.517 nan 8.370 nan 0.000 0.515 322 G N 0.427 109.359 108.800 0.220 0.000 2.448 322 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.219 322 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.219 322 G C 1.263 176.260 174.900 0.162 0.000 1.127 322 G CA 0.471 45.670 45.100 0.166 0.000 0.766 322 G HN 0.330 nan 8.290 nan 0.000 0.552 323 F N 0.177 120.111 119.950 -0.027 0.000 2.128 323 F HA 0.083 4.601 4.527 -0.015 0.000 0.295 323 F C 2.171 177.867 175.800 -0.174 0.000 1.100 323 F CA 0.817 58.708 58.000 -0.182 0.000 1.260 323 F CB -0.295 38.451 39.000 -0.424 0.000 1.009 323 F HN 0.194 nan 8.300 nan 0.000 0.476 324 W N 0.634 121.824 121.300 -0.182 0.000 2.525 324 W HA -0.001 4.652 4.660 -0.012 0.000 0.259 324 W C 1.606 178.174 176.519 0.082 0.000 1.253 324 W CA 0.388 57.520 57.345 -0.355 0.000 1.262 324 W CB -0.392 28.970 29.460 -0.165 0.000 1.122 324 W HN 0.006 nan 8.180 nan 0.000 0.607 325 L N 0.332 121.726 121.223 0.286 0.000 2.592 325 L HA 0.303 4.635 4.340 -0.013 0.000 0.227 325 L C 1.778 178.754 176.870 0.176 0.000 1.127 325 L CA 0.505 55.508 54.840 0.272 0.000 0.884 325 L CB -0.731 41.449 42.059 0.202 0.000 1.065 325 L HN 0.193 nan 8.230 nan 0.000 0.457 326 G N 0.303 109.187 108.800 0.140 0.000 2.160 326 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.251 326 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.251 326 G C 0.636 175.574 174.900 0.064 0.000 1.008 326 G CA 0.772 45.922 45.100 0.082 0.000 0.724 326 G HN 0.493 nan 8.290 nan 0.000 0.514 327 E N -0.665 119.580 120.200 0.075 0.000 2.075 327 E HA 0.097 4.439 4.350 -0.013 0.000 0.193 327 E C 1.321 177.968 176.600 0.079 0.000 0.950 327 E CA 0.218 56.661 56.400 0.072 0.000 0.859 327 E CB 0.048 29.794 29.700 0.077 0.000 0.846 327 E HN 0.577 nan 8.360 nan 0.000 0.467 328 Q N 1.656 121.517 119.800 0.102 0.000 2.299 328 Q HA 0.222 4.555 4.340 -0.013 0.000 0.246 328 Q C -0.819 175.274 176.000 0.156 0.000 0.935 328 Q CA -0.700 55.166 55.803 0.105 0.000 0.887 328 Q CB 0.632 29.430 28.738 0.101 0.000 1.223 328 Q HN 0.040 nan 8.270 nan 0.000 0.439 329 L N 1.510 122.791 121.223 0.097 0.000 2.416 329 L HA 0.733 5.065 4.340 -0.013 0.000 0.262 329 L C -0.509 176.354 176.870 -0.010 0.000 1.093 329 L CA -0.731 54.169 54.840 0.100 0.000 0.801 329 L CB 0.806 42.886 42.059 0.036 0.000 1.191 329 L HN 0.381 nan 8.230 nan 0.000 0.459 330 V N 0.513 120.376 119.914 -0.085 0.000 2.680 330 V HA 0.710 4.822 4.120 -0.013 0.000 0.309 330 V C -0.981 174.907 176.094 -0.344 0.000 1.052 330 V CA -0.269 61.818 62.300 -0.355 0.000 0.908 330 V CB 1.605 32.984 31.823 -0.740 0.000 1.001 330 V HN 1.054 nan 8.190 nan 0.000 0.431 331 c N 6.659 124.944 118.600 -0.524 0.000 2.482 331 c HA 0.683 5.245 4.570 -0.013 0.000 0.317 331 c C -0.150 173.617 174.090 -0.539 0.000 1.197 331 c CA -1.052 55.052 56.329 -0.375 0.000 1.432 331 c CB 0.783 43.154 42.510 -0.230 0.000 2.062 331 c HN 0.970 nan 8.230 nan 0.000 0.471 332 W N 0.491 121.769 121.300 -0.037 0.000 3.365 332 W HA 0.529 5.180 4.660 -0.016 0.000 0.477 332 W C -0.310 176.184 176.519 -0.042 0.000 1.356 332 W CA -0.523 56.806 57.345 -0.027 0.000 1.038 332 W CB 0.364 29.814 29.460 -0.017 0.000 2.489 332 W HN 0.401 nan 8.180 nan 0.000 0.680 333 Q N -0.193 119.752 119.800 0.242 0.000 2.263 333 Q HA 0.388 4.720 4.340 -0.013 0.000 0.266 333 Q C -0.638 175.422 176.000 0.099 0.000 1.002 333 Q CA -0.419 55.453 55.803 0.115 0.000 0.790 333 Q CB 2.279 31.056 28.738 0.065 0.000 1.272 333 Q HN 0.572 nan 8.270 nan 0.000 0.435 334 A N 1.777 124.645 122.820 0.080 0.000 2.136 334 A HA -0.088 4.224 4.320 -0.013 0.000 0.274 334 A C 0.993 178.624 177.584 0.078 0.000 1.388 334 A CA 1.270 53.349 52.037 0.070 0.000 0.741 334 A CB -2.025 17.003 19.000 0.048 0.000 1.173 334 A HN 1.633 nan 8.150 nan 0.000 0.329 335 G N 0.180 109.043 108.800 0.104 0.000 2.176 335 G HA2 -0.089 3.863 3.960 -0.013 0.000 0.252 335 G HA3 -0.089 3.863 3.960 -0.013 0.000 0.252 335 G C 1.085 176.011 174.900 0.043 0.000 1.024 335 G CA 1.454 46.614 45.100 0.100 0.000 0.755 335 G HN 2.529 nan 8.290 nan 0.000 0.507 336 T N -2.978 111.585 114.554 0.015 0.000 3.069 336 T HA 0.322 4.664 4.350 -0.013 0.000 0.252 336 T C 1.065 175.587 174.700 -0.296 0.000 1.053 336 T CA 0.815 62.883 62.100 -0.053 0.000 0.964 336 T CB 0.351 69.246 68.868 0.045 0.000 1.005 336 T HN 0.408 nan 8.240 nan 0.000 0.532 337 T N 5.920 120.216 114.554 -0.431 0.000 2.822 337 T HA 0.141 4.484 4.350 -0.013 0.000 0.288 337 T C -2.151 171.894 174.700 -1.091 0.000 0.991 337 T CA -0.527 60.906 62.100 -1.111 0.000 1.176 337 T CB 0.550 68.675 68.868 -1.239 0.000 0.951 337 T HN 0.265 nan 8.240 nan 0.000 0.526 338 P HA 0.112 nan 4.420 nan 0.000 0.230 338 P C 0.187 177.270 177.300 -0.361 0.000 1.791 338 P CA -0.367 62.388 63.100 -0.575 0.000 1.020 338 P CB -0.229 31.190 31.700 -0.467 0.000 1.977 339 W N 1.332 122.536 121.300 -0.160 0.000 2.325 339 W HA -0.168 4.483 4.660 -0.014 0.000 0.299 339 W C 1.863 178.406 176.519 0.040 0.000 1.215 339 W CA 0.538 57.867 57.345 -0.026 0.000 1.244 339 W CB -1.146 28.258 29.460 -0.093 0.000 1.140 339 W HN 0.194 nan 8.180 nan 0.000 0.523 340 N N 0.432 119.229 118.700 0.161 0.000 2.585 340 N HA -0.093 4.639 4.740 -0.013 0.000 0.188 340 N C 1.362 176.891 175.510 0.032 0.000 1.102 340 N CA 1.123 54.217 53.050 0.073 0.000 0.920 340 N CB -0.450 38.009 38.487 -0.047 0.000 0.963 340 N HN 0.311 nan 8.380 nan 0.000 0.447 341 I N -0.460 120.087 120.570 -0.038 0.000 2.584 341 I HA -0.040 4.122 4.170 -0.013 0.000 0.255 341 I C 0.046 176.068 176.117 -0.159 0.000 1.145 341 I CA 0.348 61.548 61.300 -0.167 0.000 1.462 341 I CB -0.026 37.770 38.000 -0.340 0.000 1.102 341 I HN -0.136 nan 8.210 nan 0.000 0.433 342 F N 2.976 123.033 119.950 0.178 0.000 2.384 342 F HA 0.319 4.840 4.527 -0.011 0.000 0.338 342 F C -1.880 174.083 175.800 0.273 0.000 1.103 342 F CA -2.714 55.455 58.000 0.282 0.000 1.157 342 F CB -0.030 39.163 39.000 0.322 0.000 1.167 342 F HN -0.185 nan 8.300 nan 0.000 0.529 343 P HA 0.231 nan 4.420 nan 0.000 0.278 343 P C -0.780 176.751 177.300 0.385 0.000 1.258 343 P CA -0.341 62.958 63.100 0.332 0.000 0.811 343 P CB 1.694 33.543 31.700 0.249 0.000 1.063 344 V N -0.424 119.647 119.914 0.261 0.000 2.953 344 V HA 0.447 4.560 4.120 -0.013 0.000 0.304 344 V C 0.161 176.366 176.094 0.185 0.000 1.073 344 V CA -0.462 61.983 62.300 0.242 0.000 1.064 344 V CB 0.159 32.073 31.823 0.151 0.000 1.047 344 V HN 0.298 nan 8.190 nan 0.000 0.478 345 I N 2.549 123.217 120.570 0.164 0.000 2.436 345 I HA 0.436 4.598 4.170 -0.013 0.000 0.289 345 I C -0.073 176.047 176.117 0.005 0.000 1.010 345 I CA -0.147 61.186 61.300 0.056 0.000 1.098 345 I CB 1.997 39.998 38.000 0.001 0.000 1.266 345 I HN 0.682 nan 8.210 nan 0.000 0.434 346 S N 6.701 122.373 115.700 -0.046 0.000 2.456 346 S HA 0.545 5.008 4.470 -0.013 0.000 0.316 346 S C -0.602 173.892 174.600 -0.178 0.000 1.089 346 S CA -0.496 57.617 58.200 -0.144 0.000 1.101 346 S CB 1.077 64.178 63.200 -0.166 0.000 0.995 346 S HN 0.232 nan 8.310 nan 0.000 0.468 347 L N 4.096 125.144 121.223 -0.291 0.000 2.265 347 L HA 0.441 4.773 4.340 -0.013 0.000 0.289 347 L C -1.009 175.581 176.870 -0.467 0.000 1.033 347 L CA -0.369 54.280 54.840 -0.319 0.000 0.814 347 L CB 0.090 41.948 42.059 -0.334 0.000 1.203 347 L HN 0.568 nan 8.230 nan 0.000 0.423 348 Y N 4.607 124.633 120.300 -0.456 0.000 2.350 348 Y HA 0.464 5.006 4.550 -0.012 0.000 0.340 348 Y C 0.076 175.671 175.900 -0.509 0.000 1.006 348 Y CA -0.328 57.478 58.100 -0.489 0.000 1.166 348 Y CB 0.715 38.946 38.460 -0.381 0.000 1.168 348 Y HN 0.354 nan 8.280 nan 0.000 0.502 349 L N 4.491 125.311 121.223 -0.672 0.000 2.322 349 L HA 0.448 4.780 4.340 -0.013 0.000 0.279 349 L C 0.263 176.902 176.870 -0.385 0.000 1.036 349 L CA -0.914 53.562 54.840 -0.606 0.000 0.807 349 L CB 1.401 42.913 42.059 -0.912 0.000 1.226 349 L HN 0.614 nan 8.230 nan 0.000 0.433 350 M N 1.756 121.286 119.600 -0.118 0.000 2.251 350 M HA 0.159 4.631 4.480 -0.013 0.000 0.343 350 M C 0.558 176.953 176.300 0.158 0.000 1.245 350 M CA 0.320 55.639 55.300 0.031 0.000 1.061 350 M CB 0.637 33.277 32.600 0.066 0.000 1.723 350 M HN 0.730 nan 8.290 nan 0.000 0.449 351 G N 3.349 112.289 108.800 0.234 0.000 2.557 351 G HA2 0.191 4.143 3.960 -0.013 0.000 0.292 351 G HA3 0.191 4.143 3.960 -0.013 0.000 0.292 351 G C 0.073 175.135 174.900 0.270 0.000 1.237 351 G CA -0.456 44.868 45.100 0.375 0.000 0.978 351 G HN 0.918 nan 8.290 nan 0.000 0.498 352 E N -1.524 118.837 120.200 0.269 0.000 2.268 352 E HA -0.040 4.302 4.350 -0.013 0.000 0.195 352 E C 0.495 177.175 176.600 0.133 0.000 0.995 352 E CA 0.303 56.806 56.400 0.172 0.000 0.836 352 E CB 0.153 29.932 29.700 0.132 0.000 0.763 352 E HN 0.091 nan 8.360 nan 0.000 0.491 353 V N 1.698 121.705 119.914 0.155 0.000 2.432 353 V HA -0.014 4.098 4.120 -0.013 0.000 0.275 353 V C 1.290 177.452 176.094 0.114 0.000 1.043 353 V CA -0.015 62.357 62.300 0.120 0.000 0.925 353 V CB 1.446 33.343 31.823 0.123 0.000 0.985 353 V HN 0.155 nan 8.190 nan 0.000 0.466 354 T N 3.862 118.467 114.554 0.085 0.000 2.594 354 T HA -0.227 4.115 4.350 -0.013 0.000 0.266 354 T C 1.548 176.293 174.700 0.076 0.000 1.070 354 T CA 2.604 64.749 62.100 0.074 0.000 1.166 354 T CB -0.289 68.612 68.868 0.055 0.000 0.862 354 T HN 0.923 nan 8.240 nan 0.000 0.436 355 N N 1.398 120.141 118.700 0.072 0.000 2.314 355 N HA 0.031 4.763 4.740 -0.013 0.000 0.200 355 N C 0.294 175.855 175.510 0.085 0.000 1.135 355 N CA 0.027 53.117 53.050 0.067 0.000 0.835 355 N CB -0.069 38.449 38.487 0.053 0.000 0.989 355 N HN 0.508 nan 8.380 nan 0.000 0.478 356 Q N 0.015 119.883 119.800 0.112 0.000 2.241 356 Q HA 0.576 4.908 4.340 -0.013 0.000 0.262 356 Q C -0.540 175.554 176.000 0.157 0.000 1.014 356 Q CA -0.788 55.100 55.803 0.142 0.000 0.885 356 Q CB 1.864 30.710 28.738 0.180 0.000 1.311 356 Q HN 0.396 nan 8.270 nan 0.000 0.461 357 S N 0.088 115.892 115.700 0.173 0.000 2.596 357 S HA 0.796 5.259 4.470 -0.013 0.000 0.270 357 S C -1.242 173.447 174.600 0.149 0.000 1.155 357 S CA -0.926 57.360 58.200 0.143 0.000 0.827 357 S CB 1.002 64.268 63.200 0.110 0.000 1.130 357 S HN 0.573 nan 8.310 nan 0.000 0.467 358 F N -0.788 119.079 119.950 -0.138 0.000 2.588 358 F HA 0.864 5.383 4.527 -0.015 0.000 0.314 358 F C -0.458 175.073 175.800 -0.449 0.000 1.069 358 F CA -1.248 56.526 58.000 -0.377 0.000 0.931 358 F CB 1.569 40.080 39.000 -0.814 0.000 1.260 358 F HN 0.905 nan 8.300 nan 0.000 0.465 359 R N 3.426 123.598 120.500 -0.546 0.000 2.460 359 R HA 0.773 5.105 4.340 -0.013 0.000 0.303 359 R C -1.072 174.904 176.300 -0.541 0.000 0.968 359 R CA -0.806 54.740 56.100 -0.924 0.000 0.889 359 R CB 1.957 31.319 30.300 -1.564 0.000 1.123 359 R HN 0.974 nan 8.270 nan 0.000 0.455 360 I N -0.259 119.947 120.570 -0.606 0.000 2.336 360 I HA 0.417 4.579 4.170 -0.013 0.000 0.292 360 I C -0.940 175.040 176.117 -0.229 0.000 0.991 360 I CA -0.705 60.299 61.300 -0.492 0.000 1.227 360 I CB 2.159 39.561 38.000 -0.996 0.000 1.366 360 I HN 0.482 nan 8.210 nan 0.000 0.466 361 T N 7.882 122.451 114.554 0.026 0.000 2.770 361 T HA 0.598 4.940 4.350 -0.013 0.000 0.283 361 T C -0.049 174.761 174.700 0.184 0.000 0.988 361 T CA -0.414 61.718 62.100 0.054 0.000 0.957 361 T CB 1.212 70.081 68.868 0.002 0.000 0.930 361 T HN 0.642 nan 8.240 nan 0.000 0.443 362 I N 1.208 121.876 120.570 0.162 0.000 2.648 362 I HA 0.702 4.864 4.170 -0.013 0.000 0.304 362 I C -0.784 175.428 176.117 0.157 0.000 1.009 362 I CA -1.255 60.137 61.300 0.153 0.000 1.114 362 I CB 1.173 39.295 38.000 0.203 0.000 1.293 362 I HN 0.409 nan 8.210 nan 0.000 0.449 363 L N 3.996 125.258 121.223 0.065 0.000 2.400 363 L HA 0.496 4.828 4.340 -0.013 0.000 0.264 363 L C -1.659 175.090 176.870 -0.202 0.000 1.061 363 L CA -1.726 53.118 54.840 0.007 0.000 0.799 363 L CB 0.930 42.947 42.059 -0.070 0.000 1.240 363 L HN 0.382 nan 8.230 nan 0.000 0.461 364 P HA -0.150 nan 4.420 nan 0.000 0.219 364 P C 1.008 177.969 177.300 -0.565 0.000 1.146 364 P CA 0.963 63.558 63.100 -0.841 0.000 0.808 364 P CB 0.204 31.833 31.700 -0.118 0.000 0.779 365 Q N -0.769 118.667 119.800 -0.607 0.000 2.297 365 Q HA -0.172 4.160 4.340 -0.013 0.000 0.208 365 Q C 2.093 177.886 176.000 -0.346 0.000 0.981 365 Q CA 1.483 56.832 55.803 -0.756 0.000 0.876 365 Q CB -0.508 27.743 28.738 -0.811 0.000 0.921 365 Q HN 0.458 nan 8.270 nan 0.000 0.446 366 Q N -1.583 118.064 119.800 -0.255 0.000 2.200 366 Q HA -0.039 4.293 4.340 -0.013 0.000 0.197 366 Q C 1.286 177.273 176.000 -0.021 0.000 0.953 366 Q CA 0.917 56.666 55.803 -0.091 0.000 0.851 366 Q CB 0.076 28.802 28.738 -0.019 0.000 0.938 366 Q HN 0.658 nan 8.270 nan 0.000 0.488 367 Y N -0.820 119.472 120.300 -0.013 0.000 2.490 367 Y HA 0.346 4.889 4.550 -0.012 0.000 0.281 367 Y C 0.146 176.023 175.900 -0.039 0.000 1.174 367 Y CA -0.142 57.931 58.100 -0.046 0.000 1.295 367 Y CB -0.005 38.420 38.460 -0.058 0.000 1.062 367 Y HN -0.158 nan 8.280 nan 0.000 0.522 368 L N 4.562 125.713 121.223 -0.120 0.000 2.283 368 L HA 0.447 4.779 4.340 -0.013 0.000 0.281 368 L C -0.257 176.677 176.870 0.106 0.000 1.033 368 L CA -0.838 54.000 54.840 -0.003 0.000 0.848 368 L CB 0.930 42.860 42.059 -0.215 0.000 1.226 368 L HN 0.221 nan 8.230 nan 0.000 0.429 369 R N 3.561 124.170 120.500 0.181 0.000 2.368 369 R HA 0.643 4.975 4.340 -0.013 0.000 0.302 369 R C -2.677 173.808 176.300 0.307 0.000 1.002 369 R CA -1.644 54.582 56.100 0.209 0.000 0.929 369 R CB 0.977 31.350 30.300 0.121 0.000 1.073 369 R HN 0.161 nan 8.270 nan 0.000 0.464 382 Y N 0.519 120.868 120.300 0.081 0.000 2.576 382 Y HA 0.730 5.270 4.550 -0.017 0.000 0.346 382 Y C 0.137 176.129 175.900 0.152 0.000 1.018 382 Y CA -0.974 57.197 58.100 0.119 0.000 1.050 382 Y CB 1.318 39.864 38.460 0.143 0.000 1.280 382 Y HN 0.423 nan 8.280 nan 0.000 0.474 383 K N 1.129 121.719 120.400 0.318 0.000 2.316 383 K HA 0.340 4.652 4.320 -0.013 0.000 0.251 383 K C -1.488 175.236 176.600 0.205 0.000 0.934 383 K CA -0.969 55.463 56.287 0.242 0.000 0.802 383 K CB 1.929 34.510 32.500 0.135 0.000 1.171 383 K HN 0.511 nan 8.250 nan 0.000 0.426 384 F N 2.269 122.107 119.950 -0.187 0.000 2.538 384 F HA 0.062 4.582 4.527 -0.012 0.000 0.382 384 F C 0.608 176.367 175.800 -0.070 0.000 1.069 384 F CA -0.357 57.459 58.000 -0.307 0.000 1.138 384 F CB 0.303 38.788 39.000 -0.859 0.000 1.068 384 F HN 0.638 nan 8.300 nan 0.000 0.556 385 A N 7.779 130.426 122.820 -0.289 0.000 2.532 385 A HA 0.382 4.694 4.320 -0.013 0.000 0.273 385 A C 0.175 177.552 177.584 -0.345 0.000 1.342 385 A CA -0.205 51.705 52.037 -0.212 0.000 0.929 385 A CB -1.043 17.931 19.000 -0.044 0.000 1.051 385 A HN 0.607 nan 8.150 nan 0.000 0.521 386 I N 1.115 121.240 120.570 -0.742 0.000 2.436 386 I HA 0.410 4.572 4.170 -0.013 0.000 0.289 386 I C -0.007 176.015 176.117 -0.159 0.000 1.010 386 I CA -0.374 60.643 61.300 -0.472 0.000 1.098 386 I CB 2.229 39.874 38.000 -0.592 0.000 1.266 386 I HN 0.283 nan 8.210 nan 0.000 0.434 387 S N 4.146 119.776 115.700 -0.118 0.000 2.651 387 S HA 0.477 4.939 4.470 -0.013 0.000 0.279 387 S C -0.911 173.317 174.600 -0.619 0.000 1.148 387 S CA -0.927 57.062 58.200 -0.351 0.000 0.837 387 S CB 1.964 65.031 63.200 -0.222 0.000 1.138 387 S HN 0.643 nan 8.310 nan 0.000 0.478 388 Q N 0.468 119.692 119.800 -0.960 0.000 2.340 388 Q HA 0.563 4.895 4.340 -0.013 0.000 0.249 388 Q C -0.685 175.143 176.000 -0.287 0.000 0.957 388 Q CA -0.222 55.171 55.803 -0.682 0.000 0.882 388 Q CB 1.016 29.366 28.738 -0.645 0.000 1.235 388 Q HN 0.762 nan 8.270 nan 0.000 0.439 389 S N 1.419 117.022 115.700 -0.163 0.000 2.536 389 S HA 0.430 4.892 4.470 -0.013 0.000 0.287 389 S C -0.508 174.036 174.600 -0.093 0.000 1.101 389 S CA -0.643 57.489 58.200 -0.114 0.000 0.950 389 S CB 1.829 64.970 63.200 -0.098 0.000 1.056 389 S HN 0.638 nan 8.310 nan 0.000 0.481 390 S N 1.704 117.346 115.700 -0.098 0.000 2.539 390 S HA 0.131 4.593 4.470 -0.013 0.000 0.221 390 S C 0.781 175.284 174.600 -0.163 0.000 0.987 390 S CA 0.258 58.393 58.200 -0.109 0.000 0.929 390 S CB 0.480 63.638 63.200 -0.071 0.000 0.832 390 S HN 0.904 nan 8.310 nan 0.000 0.492 391 T N -0.842 113.618 114.554 -0.158 0.000 3.380 391 T HA 0.598 4.940 4.350 -0.013 0.000 0.289 391 T C 0.652 175.231 174.700 -0.203 0.000 1.012 391 T CA 0.048 62.041 62.100 -0.178 0.000 0.944 391 T CB 0.259 69.046 68.868 -0.135 0.000 1.172 391 T HN 0.492 nan 8.240 nan 0.000 0.502 392 G N 1.064 109.739 108.800 -0.209 0.000 2.685 392 G HA2 -0.049 3.903 3.960 -0.013 0.000 0.387 392 G HA3 -0.049 3.903 3.960 -0.013 0.000 0.387 392 G C -0.449 174.395 174.900 -0.094 0.000 1.324 392 G CA -0.641 44.363 45.100 -0.161 0.000 0.878 392 G HN 0.508 nan 8.290 nan 0.000 0.527 393 T N 0.141 114.667 114.554 -0.046 0.000 2.884 393 T HA 0.488 4.830 4.350 -0.013 0.000 0.298 393 T C 0.361 175.029 174.700 -0.053 0.000 0.998 393 T CA 0.171 62.258 62.100 -0.023 0.000 1.124 393 T CB 1.256 70.133 68.868 0.016 0.000 0.931 393 T HN 1.122 nan 8.240 nan 0.000 0.531 394 V N 5.305 125.191 119.914 -0.047 0.000 2.376 394 V HA 0.310 4.422 4.120 -0.013 0.000 0.287 394 V C 0.013 176.101 176.094 -0.011 0.000 1.015 394 V CA -0.699 61.575 62.300 -0.044 0.000 0.834 394 V CB 1.310 33.097 31.823 -0.060 0.000 1.001 394 V HN 0.904 nan 8.190 nan 0.000 0.428 395 M N 4.652 124.260 119.600 0.014 0.000 2.557 395 M HA 0.373 4.845 4.480 -0.013 0.000 0.328 395 M C 0.982 177.325 176.300 0.072 0.000 1.423 395 M CA 0.252 55.576 55.300 0.041 0.000 1.418 395 M CB 0.390 33.021 32.600 0.052 0.000 1.381 395 M HN 0.794 nan 8.290 nan 0.000 0.467 396 G N 0.943 109.779 108.800 0.059 0.000 2.531 396 G HA2 0.523 4.475 3.960 -0.013 0.000 0.281 396 G HA3 0.523 4.475 3.960 -0.013 0.000 0.281 396 G C 0.879 175.839 174.900 0.098 0.000 1.382 396 G CA -0.037 45.105 45.100 0.070 0.000 1.045 396 G HN 0.700 nan 8.290 nan 0.000 0.533 397 A N -1.052 121.833 122.820 0.107 0.000 1.917 397 A HA -0.093 4.219 4.320 -0.013 0.000 0.219 397 A C 2.595 180.262 177.584 0.138 0.000 1.182 397 A CA 3.313 55.436 52.037 0.143 0.000 0.633 397 A CB -1.099 18.038 19.000 0.228 0.000 0.819 397 A HN 1.350 nan 8.150 nan 0.000 0.448 398 V N -2.334 117.650 119.914 0.115 0.000 2.626 398 V HA -0.159 3.953 4.120 -0.013 0.000 0.252 398 V C 2.072 178.238 176.094 0.119 0.000 1.067 398 V CA 1.614 63.976 62.300 0.104 0.000 1.081 398 V CB -0.847 31.025 31.823 0.082 0.000 0.686 398 V HN 0.425 nan 8.190 nan 0.000 0.468 399 I N 0.017 120.671 120.570 0.141 0.000 2.277 399 I HA -0.061 4.101 4.170 -0.013 0.000 0.243 399 I C 2.653 178.966 176.117 0.327 0.000 1.094 399 I CA 1.803 63.228 61.300 0.208 0.000 1.393 399 I CB -0.854 37.237 38.000 0.152 0.000 1.078 399 I HN 0.331 nan 8.210 nan 0.000 0.417 400 M N 0.051 119.805 119.600 0.258 0.000 2.374 400 M HA -0.164 4.308 4.480 -0.013 0.000 0.264 400 M C 1.792 178.208 176.300 0.195 0.000 1.067 400 M CA 1.321 56.789 55.300 0.280 0.000 1.103 400 M CB -0.459 32.230 32.600 0.148 0.000 1.402 400 M HN 0.192 nan 8.290 nan 0.000 0.444 401 E N 0.158 120.420 120.200 0.103 0.000 2.409 401 E HA -0.091 4.251 4.350 -0.013 0.000 0.198 401 E C 1.953 178.505 176.600 -0.080 0.000 1.024 401 E CA 0.681 57.098 56.400 0.028 0.000 0.861 401 E CB -0.136 29.601 29.700 0.061 0.000 0.788 401 E HN 0.612 nan 8.360 nan 0.000 0.521 402 G N -0.081 108.543 108.800 -0.293 0.000 2.712 402 G HA2 0.044 3.996 3.960 -0.013 0.000 0.212 402 G HA3 0.044 3.996 3.960 -0.013 0.000 0.212 402 G C 0.128 174.363 174.900 -1.108 0.000 1.142 402 G CA 0.080 44.643 45.100 -0.895 0.000 0.789 402 G HN 0.014 nan 8.290 nan 0.000 0.535 403 F N -2.743 117.249 119.950 0.069 0.000 2.643 403 F HA 0.452 4.973 4.527 -0.011 0.000 0.314 403 F C -1.047 174.811 175.800 0.097 0.000 1.096 403 F CA -1.830 56.221 58.000 0.085 0.000 0.953 403 F CB 1.295 40.390 39.000 0.159 0.000 1.345 403 F HN -0.133 nan 8.300 nan 0.000 0.468 404 Y N 2.275 122.647 120.300 0.119 0.000 2.383 404 Y HA 0.617 5.158 4.550 -0.016 0.000 0.344 404 Y C -0.845 174.919 175.900 -0.226 0.000 0.986 404 Y CA -1.276 56.794 58.100 -0.050 0.000 1.175 404 Y CB 0.672 39.096 38.460 -0.060 0.000 1.152 404 Y HN 0.307 nan 8.280 nan 0.000 0.511 405 V N 7.530 127.106 119.914 -0.563 0.000 2.357 405 V HA 0.331 4.443 4.120 -0.013 0.000 0.284 405 V C -0.587 174.932 176.094 -0.959 0.000 1.018 405 V CA -1.005 60.774 62.300 -0.868 0.000 0.841 405 V CB 1.271 32.661 31.823 -0.721 0.000 0.991 405 V HN 0.525 nan 8.190 nan 0.000 0.437 406 V N 5.737 125.026 119.914 -1.042 0.000 2.350 406 V HA 0.394 4.506 4.120 -0.013 0.000 0.276 406 V C -0.376 175.227 176.094 -0.819 0.000 1.028 406 V CA -0.300 61.519 62.300 -0.802 0.000 0.860 406 V CB 0.952 32.416 31.823 -0.598 0.000 0.990 406 V HN 0.698 nan 8.190 nan 0.000 0.453 407 F N 2.890 122.314 119.950 -0.876 0.000 2.499 407 F HA 0.274 4.792 4.527 -0.015 0.000 0.353 407 F C 0.884 176.314 175.800 -0.618 0.000 1.196 407 F CA -0.673 56.757 58.000 -0.950 0.000 1.244 407 F CB 0.244 38.156 39.000 -1.813 0.000 1.577 407 F HN 0.426 nan 8.300 nan 0.000 0.614 408 D N 2.758 123.027 120.400 -0.219 0.000 2.551 408 D HA 0.081 4.714 4.640 -0.013 0.000 0.223 408 D C 1.455 177.764 176.300 0.015 0.000 1.144 408 D CA 0.120 54.064 54.000 -0.093 0.000 1.025 408 D CB 0.203 40.944 40.800 -0.098 0.000 1.085 408 D HN 0.435 nan 8.370 nan 0.000 0.506 409 R N 1.446 121.997 120.500 0.084 0.000 2.096 409 R HA -0.113 4.220 4.340 -0.013 0.000 0.235 409 R C 2.103 178.508 176.300 0.175 0.000 1.127 409 R CA 1.392 57.633 56.100 0.234 0.000 0.968 409 R CB -0.036 30.451 30.300 0.312 0.000 0.861 409 R HN 0.336 nan 8.270 nan 0.000 0.440 410 A N 1.101 123.993 122.820 0.120 0.000 1.978 410 A HA -0.142 4.170 4.320 -0.013 0.000 0.220 410 A C 1.646 179.253 177.584 0.038 0.000 1.170 410 A CA 1.261 53.349 52.037 0.084 0.000 0.636 410 A CB -0.131 18.911 19.000 0.069 0.000 0.810 410 A HN 0.230 nan 8.150 nan 0.000 0.448 411 R N -1.358 119.144 120.500 0.004 0.000 2.577 411 R HA 0.211 4.544 4.340 -0.013 0.000 0.344 411 R C -0.524 175.766 176.300 -0.016 0.000 1.037 411 R CA -0.216 55.862 56.100 -0.038 0.000 1.102 411 R CB 0.219 30.445 30.300 -0.123 0.000 1.313 411 R HN 0.360 nan 8.270 nan 0.000 0.561 412 K N 1.943 122.369 120.400 0.043 0.000 3.278 412 K HA -0.245 4.067 4.320 -0.013 0.000 0.270 412 K C -0.663 175.983 176.600 0.077 0.000 0.955 412 K CA 1.041 57.376 56.287 0.079 0.000 0.723 412 K CB -1.106 31.422 32.500 0.048 0.000 1.382 412 K HN 0.493 nan 8.250 nan 0.000 0.461 413 R N -0.779 119.759 120.500 0.063 0.000 2.710 413 R HA 0.647 4.979 4.340 -0.013 0.000 0.270 413 R C -1.031 175.301 176.300 0.054 0.000 1.021 413 R CA -1.119 55.025 56.100 0.074 0.000 0.889 413 R CB 1.315 31.616 30.300 0.002 0.000 1.243 413 R HN 0.056 nan 8.270 nan 0.000 0.464 414 I N 1.345 121.958 120.570 0.071 0.000 2.418 414 I HA 0.429 4.591 4.170 -0.013 0.000 0.287 414 I C 0.097 176.127 176.117 -0.144 0.000 1.008 414 I CA -0.916 60.263 61.300 -0.202 0.000 1.104 414 I CB 2.231 40.022 38.000 -0.349 0.000 1.264 414 I HN 0.878 nan 8.210 nan 0.000 0.438 415 G N 5.506 114.030 108.800 -0.460 0.000 2.367 415 G HA2 0.688 4.640 3.960 -0.013 0.000 0.314 415 G HA3 0.688 4.640 3.960 -0.013 0.000 0.314 415 G C -1.253 173.127 174.900 -0.868 0.000 1.130 415 G CA -0.225 44.380 45.100 -0.825 0.000 0.864 415 G HN 0.363 nan 8.290 nan 0.000 0.486 416 F N 0.645 120.268 119.950 -0.544 0.000 2.540 416 F HA 0.708 5.227 4.527 -0.013 0.000 0.317 416 F C 0.422 176.036 175.800 -0.311 0.000 1.104 416 F CA -0.471 57.307 58.000 -0.370 0.000 0.913 416 F CB 2.775 41.618 39.000 -0.261 0.000 1.170 416 F HN 0.711 nan 8.300 nan 0.000 0.450 417 A N 1.643 124.460 122.820 -0.004 0.000 2.587 417 A HA 0.738 5.050 4.320 -0.013 0.000 0.293 417 A C -1.394 176.375 177.584 0.308 0.000 1.087 417 A CA -0.833 51.255 52.037 0.085 0.000 0.692 417 A CB 1.152 20.060 19.000 -0.154 0.000 1.291 417 A HN 0.447 nan 8.150 nan 0.000 0.407 418 V N 1.784 121.874 119.914 0.293 0.000 2.540 418 V HA 0.211 4.323 4.120 -0.013 0.000 0.297 418 V C 1.218 177.421 176.094 0.182 0.000 1.024 418 V CA 0.500 62.916 62.300 0.194 0.000 1.105 418 V CB 0.976 32.839 31.823 0.066 0.000 0.938 418 V HN 0.923 nan 8.190 nan 0.000 0.482 419 S N 4.099 119.861 115.700 0.103 0.000 2.576 419 S HA 0.385 4.847 4.470 -0.013 0.000 0.276 419 S C 1.280 175.979 174.600 0.165 0.000 1.339 419 S CA -0.104 58.185 58.200 0.148 0.000 1.039 419 S CB 1.288 64.555 63.200 0.111 0.000 0.902 419 S HN 0.986 nan 8.310 nan 0.000 0.516 420 A N 2.719 125.595 122.820 0.093 0.000 2.168 420 A HA 0.012 4.324 4.320 -0.013 0.000 0.215 420 A C 1.932 179.553 177.584 0.061 0.000 1.152 420 A CA 1.129 53.203 52.037 0.062 0.000 0.716 420 A CB -1.082 17.911 19.000 -0.011 0.000 0.794 420 A HN 1.160 nan 8.150 nan 0.000 0.465 421 c N -1.855 116.787 118.600 0.070 0.000 3.228 421 c HA 0.395 4.957 4.570 -0.013 0.000 0.290 421 c C 1.081 175.178 174.090 0.012 0.000 1.301 421 c CA -0.014 56.331 56.329 0.026 0.000 1.703 421 c CB -1.924 40.596 42.510 0.017 0.000 2.141 421 c HN 0.727 nan 8.230 nan 0.000 0.656 422 H N 1.326 120.383 119.070 -0.022 0.000 2.948 422 H HA 0.471 5.019 4.556 -0.014 0.000 0.351 422 H C -0.291 175.030 175.328 -0.011 0.000 1.079 422 H CA -0.032 55.983 56.048 -0.056 0.000 1.407 422 H CB 0.391 30.070 29.762 -0.138 0.000 1.373 422 H HN 0.177 nan 8.280 nan 0.000 0.605 423 V N 4.431 124.208 119.914 -0.229 0.000 2.649 423 V HA 0.313 4.425 4.120 -0.013 0.000 0.292 423 V C -0.062 175.843 176.094 -0.316 0.000 1.055 423 V CA 0.104 62.199 62.300 -0.341 0.000 1.023 423 V CB 0.220 31.884 31.823 -0.265 0.000 0.992 423 V HN 1.179 nan 8.190 nan 0.000 0.480 424 H N 0.373 119.204 119.070 -0.399 0.000 3.060 424 H HA 0.584 5.132 4.556 -0.013 0.000 0.330 424 H C -1.075 174.114 175.328 -0.232 0.000 1.305 424 H CA -1.044 54.832 56.048 -0.287 0.000 1.209 424 H CB 0.846 30.497 29.762 -0.184 0.000 1.913 424 H HN 0.584 nan 8.280 nan 0.000 0.534 425 D N 0.037 120.398 120.400 -0.065 0.000 2.496 425 D HA 0.147 4.779 4.640 -0.013 0.000 0.283 425 D C 0.416 176.814 176.300 0.162 0.000 1.214 425 D CA -0.641 53.344 54.000 -0.026 0.000 1.089 425 D CB 0.463 41.256 40.800 -0.012 0.000 1.141 425 D HN 0.615 nan 8.370 nan 0.000 0.580 426 E N -1.474 118.844 120.200 0.197 0.000 2.419 426 E HA 0.156 4.498 4.350 -0.013 0.000 0.190 426 E C -0.088 176.680 176.600 0.280 0.000 1.040 426 E CA -0.123 56.412 56.400 0.225 0.000 0.900 426 E CB -0.028 29.793 29.700 0.202 0.000 1.054 426 E HN 0.387 nan 8.360 nan 0.000 0.462 427 F N -0.432 119.552 119.950 0.057 0.000 2.856 427 F HA 0.251 4.769 4.527 -0.015 0.000 0.338 427 F C 0.378 176.206 175.800 0.047 0.000 1.005 427 F CA 0.094 58.123 58.000 0.049 0.000 1.155 427 F CB 0.806 39.836 39.000 0.050 0.000 1.010 427 F HN -0.230 nan 8.300 nan 0.000 0.587 428 R N -0.840 119.788 120.500 0.213 0.000 2.771 428 R HA 0.684 5.016 4.340 -0.013 0.000 0.274 428 R C -0.903 175.458 176.300 0.101 0.000 0.987 428 R CA -0.715 55.465 56.100 0.132 0.000 0.908 428 R CB 1.892 32.275 30.300 0.137 0.000 1.213 428 R HN -0.020 nan 8.270 nan 0.000 0.468 429 T N -1.913 112.669 114.554 0.048 0.000 2.900 429 T HA 0.718 5.060 4.350 -0.013 0.000 0.303 429 T C -0.155 174.553 174.700 0.014 0.000 1.142 429 T CA -0.979 61.146 62.100 0.041 0.000 1.007 429 T CB 1.788 70.559 68.868 -0.161 0.000 1.156 429 T HN 0.696 nan 8.240 nan 0.000 0.490 430 A N 1.250 124.039 122.820 -0.052 0.000 2.507 430 A HA 0.659 4.971 4.320 -0.013 0.000 0.235 430 A C 0.623 178.096 177.584 -0.186 0.000 1.070 430 A CA 0.063 51.934 52.037 -0.277 0.000 0.768 430 A CB -0.680 17.851 19.000 -0.783 0.000 1.011 430 A HN 1.868 nan 8.150 nan 0.000 0.502 431 A N 0.797 123.644 122.820 0.046 0.000 2.572 431 A HA 0.662 4.974 4.320 -0.013 0.000 0.295 431 A C -1.161 176.533 177.584 0.183 0.000 1.072 431 A CA -0.429 51.661 52.037 0.089 0.000 0.691 431 A CB 1.599 20.620 19.000 0.036 0.000 1.291 431 A HN 1.401 nan 8.150 nan 0.000 0.404 432 V N 1.710 121.703 119.914 0.131 0.000 2.447 432 V HA 0.524 4.637 4.120 -0.013 0.000 0.292 432 V C -0.652 175.462 176.094 0.033 0.000 1.021 432 V CA -0.269 62.074 62.300 0.072 0.000 0.850 432 V CB 1.182 33.089 31.823 0.139 0.000 1.005 432 V HN 0.936 nan 8.190 nan 0.000 0.426 433 E N 2.657 122.807 120.200 -0.084 0.000 2.292 433 E HA 0.808 5.150 4.350 -0.013 0.000 0.272 433 E C -0.093 176.316 176.600 -0.318 0.000 0.881 433 E CA -0.623 55.719 56.400 -0.097 0.000 0.754 433 E CB 2.840 32.585 29.700 0.075 0.000 1.201 433 E HN 0.863 nan 8.360 nan 0.000 0.425 434 G N 2.114 110.534 108.800 -0.634 0.000 2.559 434 G HA2 0.543 4.495 3.960 -0.013 0.000 0.291 434 G HA3 0.543 4.495 3.960 -0.013 0.000 0.291 434 G C -2.996 171.600 174.900 -0.508 0.000 1.424 434 G CA -0.876 43.632 45.100 -0.986 0.000 0.786 434 G HN 0.329 nan 8.290 nan 0.000 0.485 435 P HA 0.720 nan 4.420 nan 0.000 0.285 435 P C -1.535 175.470 177.300 -0.492 0.000 1.269 435 P CA -0.639 62.233 63.100 -0.379 0.000 0.844 435 P CB 1.417 33.129 31.700 0.020 0.000 1.094 436 F N -0.262 119.663 119.950 -0.041 0.000 2.493 436 F HA 0.348 4.867 4.527 -0.014 0.000 0.329 436 F C 0.185 176.001 175.800 0.027 0.000 1.126 436 F CA -0.828 57.188 58.000 0.026 0.000 0.937 436 F CB 1.913 40.983 39.000 0.116 0.000 1.146 436 F HN -0.066 nan 8.300 nan 0.000 0.442 437 V N 1.925 121.934 119.914 0.159 0.000 2.532 437 V HA 0.637 4.749 4.120 -0.013 0.000 0.295 437 V C 0.063 176.203 176.094 0.076 0.000 1.041 437 V CA -0.690 61.670 62.300 0.100 0.000 0.926 437 V CB 1.879 33.741 31.823 0.065 0.000 0.992 437 V HN 0.865 nan 8.190 nan 0.000 0.457 438 T N 0.204 114.791 114.554 0.055 0.000 2.942 438 T HA 0.872 5.215 4.350 -0.013 0.000 0.289 438 T C -0.032 174.683 174.700 0.025 0.000 1.044 438 T CA -0.293 61.824 62.100 0.028 0.000 1.023 438 T CB 1.489 70.366 68.868 0.016 0.000 1.123 438 T HN 0.891 nan 8.240 nan 0.000 0.512 444 c N 0.626 119.257 118.600 0.052 0.000 2.674 444 c HA 0.605 5.167 4.570 -0.013 0.000 0.276 444 c C 1.643 175.803 174.090 0.116 0.000 1.300 444 c CA 0.401 56.777 56.329 0.078 0.000 1.732 444 c CB -0.474 42.090 42.510 0.091 0.000 2.076 444 c HN 0.570 nan 8.230 nan 0.000 0.548 445 G N -0.772 108.091 108.800 0.106 0.000 2.441 445 G HA2 0.242 4.194 3.960 -0.013 0.000 0.243 445 G HA3 0.242 4.194 3.960 -0.013 0.000 0.243 445 G C -0.892 174.107 174.900 0.166 0.000 1.281 445 G CA 0.158 45.341 45.100 0.140 0.000 0.854 445 G HN 0.514 nan 8.290 nan 0.000 0.560 446 Y N 3.094 123.455 120.300 0.101 0.000 2.751 446 Y HA 0.201 4.743 4.550 -0.013 0.000 0.333 446 Y C 0.834 176.789 175.900 0.093 0.000 1.122 446 Y CA -0.938 57.230 58.100 0.112 0.000 1.367 446 Y CB -0.289 38.274 38.460 0.171 0.000 1.242 446 Y HN 0.538 nan 8.280 nan 0.000 0.505 447 N N 2.928 121.605 118.700 -0.038 0.000 2.174 447 N HA 0.243 4.976 4.740 -0.013 0.000 0.229 447 N C 0.124 175.646 175.510 0.020 0.000 1.259 447 N CA 1.796 54.833 53.050 -0.021 0.000 0.859 447 N CB 0.202 38.642 38.487 -0.079 0.000 1.086 447 N HN 0.635 nan 8.380 nan 0.000 0.446 448 I N 0.000 120.560 120.570 -0.016 0.000 2.984 448 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 448 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 448 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 448 I HN 0.000 nan 8.210 nan 0.000 0.494