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 3inf_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 GFXXXXXEVL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVXXXXXXXX DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcXXXDEFRT AAVEGPFVTX XXEDcGYNI 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 0.000 174.583 174.600 -0.028 0.000 1.055 60 S CA 0.000 58.091 58.200 -0.182 0.000 1.107 60 S CB 0.000 63.129 63.200 -0.119 0.000 0.593 61 F N 1.689 121.680 119.950 0.068 0.000 2.365 61 F HA -0.018 4.495 4.527 -0.023 0.000 0.300 61 F C 2.740 178.579 175.800 0.064 0.000 1.090 61 F CA 1.400 59.448 58.000 0.079 0.000 1.408 61 F CB -1.067 37.992 39.000 0.098 0.000 1.060 61 F HN 0.592 nan 8.300 nan 0.000 0.534 62 V N -1.179 118.849 119.914 0.189 0.000 2.469 62 V HA -0.250 3.857 4.120 -0.021 0.000 0.251 62 V C 1.648 177.809 176.094 0.112 0.000 1.064 62 V CA 1.970 64.343 62.300 0.122 0.000 1.066 62 V CB -1.035 30.829 31.823 0.069 0.000 0.667 62 V HN 0.367 nan 8.190 nan 0.000 0.461 63 E N 0.064 120.338 120.200 0.123 0.000 2.482 63 E HA 0.075 4.412 4.350 -0.021 0.000 0.196 63 E C 1.915 178.612 176.600 0.161 0.000 1.047 63 E CA 0.906 57.385 56.400 0.131 0.000 0.869 63 E CB -0.112 29.659 29.700 0.119 0.000 0.836 63 E HN 0.648 nan 8.360 nan 0.000 0.520 64 M N 0.453 120.152 119.600 0.166 0.000 2.465 64 M HA 0.076 4.543 4.480 -0.021 0.000 0.249 64 M C 0.462 176.821 176.300 0.099 0.000 1.130 64 M CA 0.058 55.450 55.300 0.153 0.000 1.067 64 M CB 0.776 33.482 32.600 0.177 0.000 1.394 64 M HN -0.180 nan 8.290 nan 0.000 0.483 65 V N 2.513 122.479 119.914 0.085 0.000 2.673 65 V HA -0.093 4.014 4.120 -0.021 0.000 0.303 65 V C 0.676 176.775 176.094 0.009 0.000 1.046 65 V CA 0.768 63.093 62.300 0.041 0.000 1.126 65 V CB 0.387 32.231 31.823 0.034 0.000 0.934 65 V HN 0.559 nan 8.190 nan 0.000 0.487 66 D N 3.003 123.399 120.400 -0.007 0.000 3.012 66 D HA -0.189 4.438 4.640 -0.021 0.000 0.222 66 D C 1.078 177.346 176.300 -0.053 0.000 1.167 66 D CA 1.145 55.128 54.000 -0.028 0.000 0.854 66 D CB -0.815 39.963 40.800 -0.036 0.000 1.107 66 D HN 0.893 nan 8.370 nan 0.000 0.421 67 N N -0.240 118.443 118.700 -0.029 0.000 2.461 67 N HA 0.002 4.729 4.740 -0.021 0.000 0.188 67 N C 0.087 175.580 175.510 -0.028 0.000 1.134 67 N CA 0.204 53.235 53.050 -0.032 0.000 0.878 67 N CB 0.059 38.581 38.487 0.058 0.000 0.972 67 N HN 0.235 nan 8.380 nan 0.000 0.456 68 L N 0.884 122.086 121.223 -0.036 0.000 2.317 68 L HA 0.535 4.862 4.340 -0.021 0.000 0.281 68 L C 0.152 176.947 176.870 -0.125 0.000 1.024 68 L CA -0.413 54.395 54.840 -0.053 0.000 0.810 68 L CB 1.529 43.608 42.059 0.032 0.000 1.240 68 L HN 0.031 nan 8.230 nan 0.000 0.427 69 R N 0.877 121.137 120.500 -0.399 0.000 2.836 69 R HA 0.922 5.249 4.340 -0.021 0.000 0.269 69 R C -0.537 175.223 176.300 -0.901 0.000 1.010 69 R CA -0.754 55.025 56.100 -0.535 0.000 0.930 69 R CB 2.189 32.196 30.300 -0.489 0.000 1.218 69 R HN 0.786 nan 8.270 nan 0.000 0.473 70 G N 0.604 109.081 108.800 -0.537 0.000 2.342 70 G HA2 0.301 4.248 3.960 -0.021 0.000 0.297 70 G HA3 0.301 4.248 3.960 -0.021 0.000 0.297 70 G C -1.692 173.123 174.900 -0.141 0.000 1.313 70 G CA -0.589 44.327 45.100 -0.306 0.000 0.830 70 G HN 0.123 nan 8.290 nan 0.000 0.506 71 K N 0.605 120.975 120.400 -0.050 0.000 2.221 71 K HA 0.613 4.920 4.320 -0.021 0.000 0.258 71 K C 0.281 176.823 176.600 -0.096 0.000 0.944 71 K CA -0.627 55.628 56.287 -0.054 0.000 0.823 71 K CB 1.741 34.236 32.500 -0.008 0.000 1.113 71 K HN 0.592 nan 8.250 nan 0.000 0.431 72 S N 0.763 116.412 115.700 -0.085 0.000 2.626 72 S HA 0.120 4.577 4.470 -0.021 0.000 0.303 72 S C 1.214 175.793 174.600 -0.034 0.000 1.256 72 S CA 1.709 59.870 58.200 -0.065 0.000 1.069 72 S CB -0.476 62.712 63.200 -0.019 0.000 0.807 72 S HN 0.835 nan 8.310 nan 0.000 0.500 73 G N 4.082 112.869 108.800 -0.023 0.000 2.199 73 G HA2 -0.248 3.699 3.960 -0.021 0.000 0.254 73 G HA3 -0.248 3.699 3.960 -0.021 0.000 0.254 73 G C 0.431 175.349 174.900 0.029 0.000 0.982 73 G CA 0.624 45.731 45.100 0.011 0.000 0.632 73 G HN 0.726 nan 8.290 nan 0.000 0.529 74 Q N -0.111 119.706 119.800 0.030 0.000 2.159 74 Q HA 0.476 4.803 4.340 -0.021 0.000 0.217 74 Q C 1.022 177.190 176.000 0.281 0.000 0.818 74 Q CA 0.310 56.188 55.803 0.124 0.000 1.008 74 Q CB 1.318 30.095 28.738 0.065 0.000 1.148 74 Q HN 1.668 nan 8.270 nan 0.000 0.491 75 G N 0.668 109.533 108.800 0.107 0.000 2.699 75 G HA2 -0.246 3.701 3.960 -0.021 0.000 0.686 75 G HA3 -0.246 3.701 3.960 -0.021 0.000 0.686 75 G C -1.326 173.554 174.900 -0.032 0.000 1.301 75 G CA -0.977 44.178 45.100 0.091 0.000 0.816 75 G HN 0.156 nan 8.290 nan 0.000 0.595 76 Y N 0.271 120.545 120.300 -0.043 0.000 2.330 76 Y HA 0.640 5.170 4.550 -0.032 0.000 0.336 76 Y C 0.762 176.589 175.900 -0.122 0.000 1.036 76 Y CA -0.235 57.797 58.100 -0.114 0.000 1.125 76 Y CB 1.540 39.928 38.460 -0.120 0.000 1.194 76 Y HN 0.742 nan 8.280 nan 0.000 0.469 77 Y N 0.549 120.882 120.300 0.054 0.000 2.524 77 Y HA 0.822 5.373 4.550 0.000 0.000 0.344 77 Y C -1.407 174.508 175.900 0.025 0.000 1.012 77 Y CA -1.659 56.431 58.100 -0.017 0.000 1.068 77 Y CB 1.115 39.606 38.460 0.053 0.000 1.249 77 Y HN 0.392 nan 8.280 nan 0.000 0.468 78 V N 2.191 122.216 119.914 0.185 0.000 2.628 78 V HA 0.353 4.460 4.120 -0.021 0.000 0.306 78 V C -0.577 175.631 176.094 0.190 0.000 1.045 78 V CA -0.846 61.531 62.300 0.129 0.000 0.905 78 V CB 1.702 33.539 31.823 0.024 0.000 0.997 78 V HN 0.994 nan 8.190 nan 0.000 0.436 79 E N 5.494 125.815 120.200 0.203 0.000 2.344 79 E HA 0.398 4.735 4.350 -0.021 0.000 0.270 79 E C -0.711 175.950 176.600 0.102 0.000 1.021 79 E CA -0.055 56.453 56.400 0.180 0.000 0.887 79 E CB 0.718 30.553 29.700 0.224 0.000 0.997 79 E HN 0.686 nan 8.360 nan 0.000 0.429 80 M N 2.080 121.723 119.600 0.072 0.000 2.691 80 M HA 0.347 4.814 4.480 -0.021 0.000 0.293 80 M C -0.553 175.773 176.300 0.043 0.000 1.259 80 M CA -0.957 54.359 55.300 0.027 0.000 0.827 80 M CB 2.443 35.035 32.600 -0.013 0.000 1.753 80 M HN 0.553 nan 8.290 nan 0.000 0.465 81 T N -0.897 113.675 114.554 0.030 0.000 2.887 81 T HA 0.845 5.182 4.350 -0.021 0.000 0.288 81 T C -0.930 173.797 174.700 0.045 0.000 1.021 81 T CA -0.749 61.375 62.100 0.040 0.000 1.000 81 T CB 1.636 70.525 68.868 0.034 0.000 1.034 81 T HN 0.431 nan 8.240 nan 0.000 0.467 82 V N 1.563 121.498 119.914 0.035 0.000 2.709 82 V HA 0.861 4.968 4.120 -0.021 0.000 0.308 82 V C 0.877 177.024 176.094 0.088 0.000 1.062 82 V CA 0.325 62.621 62.300 -0.007 0.000 0.901 82 V CB 0.926 32.573 31.823 -0.295 0.000 1.003 82 V HN 1.676 nan 8.190 nan 0.000 0.425 83 G N 4.040 112.924 108.800 0.141 0.000 2.760 83 G HA2 -0.023 3.924 3.960 -0.021 0.000 0.246 83 G HA3 -0.023 3.924 3.960 -0.021 0.000 0.246 83 G C -0.425 174.560 174.900 0.142 0.000 1.359 83 G CA -0.237 44.995 45.100 0.219 0.000 0.861 83 G HN 1.150 nan 8.290 nan 0.000 0.541 84 S N 1.724 117.504 115.700 0.133 0.000 2.672 84 S HA 0.686 5.143 4.470 -0.021 0.000 0.291 84 S C -2.588 172.058 174.600 0.076 0.000 1.145 84 S CA -0.725 57.528 58.200 0.089 0.000 1.013 84 S CB 2.575 65.822 63.200 0.078 0.000 1.017 84 S HN 0.700 nan 8.310 nan 0.000 0.487 85 P HA 0.254 nan 4.420 nan 0.000 0.271 85 P C -2.707 174.629 177.300 0.060 0.000 1.233 85 P CA -1.233 61.896 63.100 0.048 0.000 0.789 85 P CB -0.609 31.111 31.700 0.033 0.000 0.951 86 P HA 0.064 nan 4.420 nan 0.000 0.264 86 P C -0.754 176.579 177.300 0.056 0.000 1.193 86 P CA 0.478 63.611 63.100 0.055 0.000 0.763 86 P CB 0.183 31.905 31.700 0.036 0.000 0.810 87 Q N 1.486 121.331 119.800 0.075 0.000 2.340 87 Q HA 0.288 4.615 4.340 -0.021 0.000 0.259 87 Q C -0.214 175.820 176.000 0.055 0.000 0.964 87 Q CA -0.422 55.422 55.803 0.068 0.000 0.900 87 Q CB 0.842 29.652 28.738 0.120 0.000 1.228 87 Q HN 0.354 nan 8.270 nan 0.000 0.449 88 T N 4.015 118.593 114.554 0.040 0.000 2.814 88 T HA 0.414 4.751 4.350 -0.021 0.000 0.297 88 T C -0.195 174.531 174.700 0.043 0.000 0.956 88 T CA -0.001 62.125 62.100 0.043 0.000 1.123 88 T CB 0.155 69.048 68.868 0.042 0.000 0.902 88 T HN 0.335 nan 8.240 nan 0.000 0.528 89 L N 3.385 124.640 121.223 0.053 0.000 2.434 89 L HA 0.475 4.802 4.340 -0.021 0.000 0.260 89 L C -0.426 176.483 176.870 0.065 0.000 0.983 89 L CA -1.272 53.598 54.840 0.050 0.000 0.820 89 L CB 2.078 44.170 42.059 0.054 0.000 1.361 89 L HN 0.422 nan 8.230 nan 0.000 0.410 90 N N 2.937 121.657 118.700 0.034 0.000 2.434 90 N HA 0.518 5.246 4.740 -0.021 0.000 0.272 90 N C -0.999 174.576 175.510 0.109 0.000 1.040 90 N CA -0.279 52.796 53.050 0.042 0.000 0.956 90 N CB 1.763 40.084 38.487 -0.277 0.000 1.108 90 N HN 0.309 nan 8.380 nan 0.000 0.481 91 I N 2.552 123.206 120.570 0.140 0.000 2.466 91 I HA 0.219 4.376 4.170 -0.021 0.000 0.289 91 I C 0.012 176.079 176.117 -0.083 0.000 1.026 91 I CA -0.902 60.432 61.300 0.057 0.000 1.078 91 I CB 1.567 39.613 38.000 0.076 0.000 1.249 91 I HN 0.301 nan 8.210 nan 0.000 0.429 92 L N 7.676 128.647 121.223 -0.420 0.000 2.513 92 L HA 0.139 4.467 4.340 -0.021 0.000 0.272 92 L C -0.201 176.455 176.870 -0.357 0.000 1.187 92 L CA 0.364 54.820 54.840 -0.640 0.000 0.895 92 L CB 0.661 41.905 42.059 -1.359 0.000 1.147 92 L HN 0.340 nan 8.230 nan 0.000 0.483 93 V N 5.230 124.999 119.914 -0.242 0.000 2.389 93 V HA 0.230 4.337 4.120 -0.021 0.000 0.264 93 V C -0.261 175.699 176.094 -0.223 0.000 1.049 93 V CA -0.211 61.954 62.300 -0.225 0.000 0.932 93 V CB 0.765 32.479 31.823 -0.182 0.000 1.011 93 V HN 0.763 nan 8.190 nan 0.000 0.475 94 D N 3.385 123.643 120.400 -0.236 0.000 2.421 94 D HA 0.213 4.840 4.640 -0.021 0.000 0.254 94 D C 1.050 177.266 176.300 -0.141 0.000 1.238 94 D CA -0.244 53.650 54.000 -0.176 0.000 0.919 94 D CB 1.832 42.526 40.800 -0.177 0.000 1.152 94 D HN 0.577 nan 8.370 nan 0.000 0.552 95 T N -0.163 114.322 114.554 -0.116 0.000 3.148 95 T HA 0.163 4.500 4.350 -0.021 0.000 0.253 95 T C 1.402 176.203 174.700 0.169 0.000 1.134 95 T CA 0.272 62.361 62.100 -0.018 0.000 1.051 95 T CB 0.189 68.924 68.868 -0.222 0.000 0.959 95 T HN 0.290 nan 8.240 nan 0.000 0.525 96 G N 0.778 109.634 108.800 0.094 0.000 3.337 96 G HA2 0.472 4.419 3.960 -0.021 0.000 0.246 96 G HA3 0.472 4.419 3.960 -0.021 0.000 0.246 96 G C 0.193 175.162 174.900 0.114 0.000 1.131 96 G CA 0.082 45.282 45.100 0.165 0.000 0.773 96 G HN 0.780 nan 8.290 nan 0.000 0.544 97 S N -2.025 113.683 115.700 0.014 0.000 2.643 97 S HA 0.631 5.088 4.470 -0.021 0.000 0.270 97 S C -0.164 174.411 174.600 -0.043 0.000 1.166 97 S CA -0.254 57.931 58.200 -0.025 0.000 0.815 97 S CB 1.662 64.874 63.200 0.020 0.000 1.139 97 S HN -0.024 nan 8.310 nan 0.000 0.472 98 S N 0.180 115.873 115.700 -0.012 0.000 2.900 98 S HA 0.390 4.847 4.470 -0.021 0.000 0.253 98 S C -0.616 174.035 174.600 0.085 0.000 1.029 98 S CA -0.458 57.748 58.200 0.009 0.000 1.096 98 S CB -0.354 62.835 63.200 -0.017 0.000 1.067 98 S HN 0.673 nan 8.310 nan 0.000 0.610 99 N N 1.178 119.946 118.700 0.114 0.000 2.405 99 N HA 0.453 5.180 4.740 -0.021 0.000 0.299 99 N C -1.297 174.319 175.510 0.177 0.000 1.075 99 N CA -0.492 52.658 53.050 0.168 0.000 0.884 99 N CB 0.727 39.347 38.487 0.222 0.000 1.194 99 N HN 0.111 nan 8.380 nan 0.000 0.491 100 F N 2.626 122.593 119.950 0.028 0.000 2.405 100 F HA 0.556 5.068 4.527 -0.025 0.000 0.358 100 F C -0.388 175.380 175.800 -0.053 0.000 1.151 100 F CA -1.501 56.477 58.000 -0.036 0.000 1.161 100 F CB -0.569 38.434 39.000 0.004 0.000 1.245 100 F HN 0.438 nan 8.300 nan 0.000 0.545 101 A N 6.158 128.799 122.820 -0.298 0.000 2.319 101 A HA 0.767 5.074 4.320 -0.021 0.000 0.310 101 A C -1.551 175.784 177.584 -0.416 0.000 1.152 101 A CA -0.575 51.176 52.037 -0.476 0.000 0.783 101 A CB 1.065 19.569 19.000 -0.828 0.000 1.184 101 A HN 0.456 nan 8.150 nan 0.000 0.474 102 V N 1.834 121.539 119.914 -0.348 0.000 2.638 102 V HA 0.614 4.722 4.120 -0.021 0.000 0.306 102 V C 0.945 177.099 176.094 0.099 0.000 1.052 102 V CA -0.422 61.783 62.300 -0.159 0.000 0.885 102 V CB 1.837 33.422 31.823 -0.397 0.000 0.999 102 V HN 1.230 nan 8.190 nan 0.000 0.424 103 G N 2.703 111.664 108.800 0.269 0.000 2.225 103 G HA2 0.391 4.339 3.960 -0.021 0.000 0.245 103 G HA3 0.391 4.339 3.960 -0.021 0.000 0.245 103 G C 0.481 175.505 174.900 0.206 0.000 1.249 103 G CA 0.593 45.836 45.100 0.238 0.000 0.919 103 G HN 1.365 nan 8.290 nan 0.000 0.486 104 A N 1.488 124.403 122.820 0.158 0.000 2.630 104 A HA 0.786 5.093 4.320 -0.021 0.000 0.287 104 A C 0.619 178.189 177.584 -0.023 0.000 1.040 104 A CA 0.777 52.915 52.037 0.169 0.000 0.971 104 A CB 0.149 19.230 19.000 0.135 0.000 1.241 104 A HN 1.984 nan 8.150 nan 0.000 0.558 105 A N -0.061 122.557 122.820 -0.336 0.000 2.604 105 A HA 0.753 5.061 4.320 -0.021 0.000 0.295 105 A C -3.321 173.683 177.584 -0.967 0.000 1.067 105 A CA -1.374 50.250 52.037 -0.688 0.000 0.683 105 A CB 0.516 19.363 19.000 -0.254 0.000 1.281 105 A HN 0.002 nan 8.150 nan 0.000 0.407 106 P HA 0.199 nan 4.420 nan 0.000 0.265 106 P C -0.757 176.424 177.300 -0.198 0.000 1.187 106 P CA 0.738 63.528 63.100 -0.518 0.000 0.766 106 P CB 0.157 31.711 31.700 -0.243 0.000 0.820 107 H N 3.496 122.437 119.070 -0.215 0.000 3.038 107 H HA 0.166 4.709 4.556 -0.022 0.000 0.362 107 H C -2.102 173.132 175.328 -0.156 0.000 1.167 107 H CA -1.780 54.161 56.048 -0.178 0.000 1.197 107 H CB 2.305 31.955 29.762 -0.186 0.000 1.840 107 H HN 0.178 nan 8.280 nan 0.000 0.540 108 P HA -0.113 nan 4.420 nan 0.000 0.218 108 P C 1.007 178.323 177.300 0.027 0.000 1.148 108 P CA 1.072 63.983 63.100 -0.315 0.000 0.822 108 P CB 0.096 31.455 31.700 -0.569 0.000 0.784 109 F N -0.945 119.087 119.950 0.136 0.000 2.776 109 F HA 0.211 4.727 4.527 -0.018 0.000 0.300 109 F C 1.425 177.082 175.800 -0.239 0.000 1.116 109 F CA -0.626 57.369 58.000 -0.009 0.000 1.375 109 F CB -0.823 38.211 39.000 0.058 0.000 1.109 109 F HN -0.196 nan 8.300 nan 0.000 0.585 110 L N -0.161 121.063 121.223 0.002 0.000 2.275 110 L HA 0.263 4.590 4.340 -0.021 0.000 0.288 110 L C 0.958 177.847 176.870 0.032 0.000 1.046 110 L CA -0.212 54.541 54.840 -0.145 0.000 0.805 110 L CB 1.166 43.109 42.059 -0.193 0.000 1.193 110 L HN 0.146 nan 8.230 nan 0.000 0.426 111 H N 2.824 121.887 119.070 -0.012 0.000 2.575 111 H HA 0.163 4.705 4.556 -0.024 0.000 0.267 111 H C 0.053 175.388 175.328 0.011 0.000 0.966 111 H CA -0.271 55.780 56.048 0.005 0.000 1.165 111 H CB 0.530 30.281 29.762 -0.019 0.000 1.433 111 H HN 0.514 nan 8.280 nan 0.000 0.544 112 R N -0.179 120.395 120.500 0.123 0.000 2.690 112 R HA 0.303 4.630 4.340 -0.021 0.000 0.269 112 R C -2.065 174.292 176.300 0.095 0.000 1.037 112 R CA -1.021 55.102 56.100 0.038 0.000 0.877 112 R CB 1.369 31.659 30.300 -0.017 0.000 1.255 112 R HN 0.068 nan 8.270 nan 0.000 0.467 113 Y N -1.603 118.692 120.300 -0.008 0.000 2.670 113 Y HA 0.504 5.041 4.550 -0.023 0.000 0.334 113 Y C -1.619 174.324 175.900 0.072 0.000 1.185 113 Y CA -1.695 56.406 58.100 0.002 0.000 1.053 113 Y CB 0.710 39.151 38.460 -0.032 0.000 1.298 113 Y HN 0.597 nan 8.280 nan 0.000 0.459 114 Y N 2.809 123.184 120.300 0.126 0.000 2.496 114 Y HA 0.331 4.868 4.550 -0.021 0.000 0.334 114 Y C -0.579 175.367 175.900 0.077 0.000 1.080 114 Y CA -0.599 57.526 58.100 0.041 0.000 1.355 114 Y CB 0.803 39.278 38.460 0.025 0.000 1.193 114 Y HN 0.682 nan 8.280 nan 0.000 0.523 115 Q N 7.285 126.914 119.800 -0.285 0.000 2.462 115 Q HA 0.283 4.610 4.340 -0.021 0.000 0.247 115 Q C 0.846 176.503 176.000 -0.571 0.000 1.044 115 Q CA -0.482 55.111 55.803 -0.350 0.000 0.803 115 Q CB 1.110 29.718 28.738 -0.216 0.000 1.190 115 Q HN 0.818 nan 8.270 nan 0.000 0.507 116 R N 1.124 121.100 120.500 -0.873 0.000 2.127 116 R HA -0.208 4.120 4.340 -0.021 0.000 0.238 116 R C 2.159 178.195 176.300 -0.441 0.000 1.134 116 R CA 1.540 57.093 56.100 -0.911 0.000 0.975 116 R CB 0.090 29.600 30.300 -1.317 0.000 0.865 116 R HN 0.607 nan 8.270 nan 0.000 0.447 117 Q N 0.934 120.551 119.800 -0.305 0.000 2.291 117 Q HA -0.135 4.192 4.340 -0.021 0.000 0.205 117 Q C 1.611 177.564 176.000 -0.078 0.000 0.970 117 Q CA 1.406 57.125 55.803 -0.141 0.000 0.876 117 Q CB -0.125 28.551 28.738 -0.102 0.000 0.935 117 Q HN 0.433 nan 8.270 nan 0.000 0.455 118 L N 1.182 122.347 121.223 -0.096 0.000 2.591 118 L HA 0.170 4.497 4.340 -0.021 0.000 0.228 118 L C 0.886 177.761 176.870 0.009 0.000 1.133 118 L CA -0.081 54.734 54.840 -0.041 0.000 0.880 118 L CB 0.320 42.348 42.059 -0.052 0.000 1.033 118 L HN 0.033 nan 8.230 nan 0.000 0.450 119 S N -0.830 114.885 115.700 0.026 0.000 2.438 119 S HA 0.167 4.625 4.470 -0.021 0.000 0.316 119 S C 1.189 175.870 174.600 0.135 0.000 1.084 119 S CA -0.511 57.758 58.200 0.116 0.000 1.107 119 S CB 1.325 64.658 63.200 0.221 0.000 0.981 119 S HN 0.295 nan 8.310 nan 0.000 0.466 120 S N 2.981 118.747 115.700 0.110 0.000 2.481 120 S HA -0.072 4.385 4.470 -0.021 0.000 0.231 120 S C 1.335 176.003 174.600 0.113 0.000 0.996 120 S CA 1.059 59.317 58.200 0.097 0.000 0.942 120 S CB -0.601 62.640 63.200 0.067 0.000 0.768 120 S HN 0.849 nan 8.310 nan 0.000 0.520 121 T N -2.642 111.997 114.554 0.143 0.000 3.054 121 T HA 0.252 4.589 4.350 -0.021 0.000 0.255 121 T C 0.153 174.949 174.700 0.161 0.000 1.035 121 T CA -0.643 61.532 62.100 0.125 0.000 0.941 121 T CB -0.648 68.284 68.868 0.107 0.000 1.026 121 T HN 0.386 nan 8.240 nan 0.000 0.533 122 Y N 3.308 123.673 120.300 0.109 0.000 2.620 122 Y HA 0.383 4.920 4.550 -0.022 0.000 0.330 122 Y C 0.133 176.088 175.900 0.091 0.000 1.186 122 Y CA -0.813 57.365 58.100 0.130 0.000 1.467 122 Y CB 0.361 38.894 38.460 0.121 0.000 1.262 122 Y HN 0.063 nan 8.280 nan 0.000 0.550 123 R N 4.802 124.836 120.500 -0.777 0.000 2.513 123 R HA 0.169 4.497 4.340 -0.021 0.000 0.301 123 R C -1.474 174.309 176.300 -0.863 0.000 0.968 123 R CA -1.067 54.650 56.100 -0.639 0.000 0.872 123 R CB 1.229 31.379 30.300 -0.251 0.000 1.177 123 R HN 0.645 nan 8.270 nan 0.000 0.444 124 D N 3.020 123.057 120.400 -0.605 0.000 2.348 124 D HA 0.061 4.688 4.640 -0.021 0.000 0.253 124 D C 0.675 176.920 176.300 -0.092 0.000 1.161 124 D CA -0.040 53.816 54.000 -0.240 0.000 0.876 124 D CB 1.188 42.002 40.800 0.024 0.000 1.160 124 D HN 0.475 nan 8.370 nan 0.000 0.459 125 L N 3.207 124.423 121.223 -0.013 0.000 2.591 125 L HA 0.153 4.480 4.340 -0.021 0.000 0.228 125 L C 0.686 177.577 176.870 0.035 0.000 1.133 125 L CA -0.141 54.708 54.840 0.014 0.000 0.880 125 L CB -0.133 41.950 42.059 0.040 0.000 1.033 125 L HN 0.418 nan 8.230 nan 0.000 0.450 126 R N 1.100 121.631 120.500 0.051 0.000 3.158 126 R HA -0.205 4.122 4.340 -0.021 0.000 0.244 126 R C -0.217 176.113 176.300 0.050 0.000 0.900 126 R CA 0.746 56.878 56.100 0.053 0.000 0.618 126 R CB -1.376 28.946 30.300 0.036 0.000 1.061 126 R HN 0.263 nan 8.270 nan 0.000 0.471 127 K N -0.224 120.215 120.400 0.065 0.000 2.557 127 K HA 0.522 4.829 4.320 -0.021 0.000 0.257 127 K C -0.276 176.368 176.600 0.073 0.000 0.933 127 K CA -0.200 56.122 56.287 0.058 0.000 0.820 127 K CB 1.664 34.197 32.500 0.055 0.000 1.330 127 K HN 0.181 nan 8.250 nan 0.000 0.432 128 G N 1.080 109.915 108.800 0.057 0.000 2.488 128 G HA2 0.606 4.553 3.960 -0.021 0.000 0.318 128 G HA3 0.606 4.553 3.960 -0.021 0.000 0.318 128 G C -1.348 173.585 174.900 0.056 0.000 1.188 128 G CA -0.575 44.562 45.100 0.062 0.000 0.944 128 G HN 0.376 nan 8.290 nan 0.000 0.495 129 V N 0.174 120.119 119.914 0.051 0.000 2.686 129 V HA 0.683 4.791 4.120 -0.021 0.000 0.306 129 V C -2.049 173.987 176.094 -0.097 0.000 1.065 129 V CA -0.947 61.342 62.300 -0.019 0.000 0.894 129 V CB 1.753 33.574 31.823 -0.003 0.000 1.004 129 V HN 0.756 nan 8.190 nan 0.000 0.424 130 Y N 5.598 125.719 120.300 -0.298 0.000 2.326 130 Y HA 0.734 5.271 4.550 -0.021 0.000 0.329 130 Y C -0.886 174.736 175.900 -0.463 0.000 0.973 130 Y CA -0.959 56.928 58.100 -0.355 0.000 1.162 130 Y CB 2.099 40.441 38.460 -0.197 0.000 1.147 130 Y HN 0.416 nan 8.280 nan 0.000 0.456 131 V N 9.403 128.651 119.914 -1.109 0.000 2.320 131 V HA 0.366 4.473 4.120 -0.021 0.000 0.268 131 V C -2.410 173.213 176.094 -0.786 0.000 1.021 131 V CA -1.558 60.153 62.300 -0.981 0.000 0.813 131 V CB 0.804 31.869 31.823 -1.264 0.000 1.054 131 V HN 0.627 nan 8.190 nan 0.000 0.444 132 P HA 0.565 nan 4.420 nan 0.000 0.281 132 P C -1.365 175.850 177.300 -0.142 0.000 1.249 132 P CA -0.134 62.652 63.100 -0.523 0.000 0.810 132 P CB 1.518 32.916 31.700 -0.503 0.000 1.008 138 W N 0.691 121.866 121.300 -0.209 0.000 3.167 138 W HA 0.633 5.283 4.660 -0.017 0.000 0.324 138 W C -1.734 174.688 176.519 -0.161 0.000 1.230 138 W CA -0.574 56.589 57.345 -0.303 0.000 1.184 138 W CB 1.294 30.269 29.460 -0.808 0.000 1.414 138 W HN 0.948 nan 8.180 nan 0.000 0.551 139 E N 1.649 121.951 120.200 0.171 0.000 2.408 139 E HA 0.819 5.156 4.350 -0.021 0.000 0.275 139 E C -0.839 175.934 176.600 0.289 0.000 0.935 139 E CA -0.893 55.566 56.400 0.099 0.000 0.775 139 E CB 2.401 32.216 29.700 0.191 0.000 1.277 139 E HN 0.807 nan 8.360 nan 0.000 0.455 140 G N 0.776 109.721 108.800 0.241 0.000 2.619 140 G HA2 0.425 4.373 3.960 -0.021 0.000 0.305 140 G HA3 0.425 4.373 3.960 -0.021 0.000 0.305 140 G C -1.589 173.425 174.900 0.190 0.000 1.330 140 G CA -0.806 44.452 45.100 0.262 0.000 0.789 140 G HN 0.496 nan 8.290 nan 0.000 0.487 141 E N -0.078 120.235 120.200 0.189 0.000 2.210 141 E HA 0.472 4.810 4.350 -0.021 0.000 0.266 141 E C -0.677 176.048 176.600 0.207 0.000 0.883 141 E CA -0.626 55.874 56.400 0.167 0.000 0.761 141 E CB 2.732 32.519 29.700 0.144 0.000 1.156 141 E HN 0.273 nan 8.360 nan 0.000 0.412 142 L N 2.108 123.441 121.223 0.184 0.000 2.349 142 L HA 0.633 4.960 4.340 -0.021 0.000 0.275 142 L C 0.624 177.614 176.870 0.200 0.000 1.115 142 L CA -0.133 54.819 54.840 0.187 0.000 0.820 142 L CB 0.924 43.068 42.059 0.141 0.000 1.135 142 L HN 0.698 nan 8.230 nan 0.000 0.445 143 G N 0.691 109.623 108.800 0.221 0.000 2.645 143 G HA2 0.614 4.561 3.960 -0.021 0.000 0.292 143 G HA3 0.614 4.561 3.960 -0.021 0.000 0.292 143 G C -1.193 173.790 174.900 0.138 0.000 1.415 143 G CA -0.288 44.903 45.100 0.152 0.000 0.785 143 G HN 0.532 nan 8.290 nan 0.000 0.483 144 T N -1.851 112.720 114.554 0.029 0.000 2.908 144 T HA 0.772 5.109 4.350 -0.021 0.000 0.290 144 T C -1.355 173.420 174.700 0.125 0.000 1.034 144 T CA -0.657 61.496 62.100 0.089 0.000 1.010 144 T CB 2.819 71.708 68.868 0.035 0.000 1.068 144 T HN 0.595 nan 8.240 nan 0.000 0.481 145 D N -0.011 120.495 120.400 0.177 0.000 2.692 145 D HA 0.339 4.966 4.640 -0.021 0.000 0.290 145 D C -0.931 175.458 176.300 0.147 0.000 1.281 145 D CA -0.692 53.427 54.000 0.198 0.000 0.804 145 D CB 1.802 42.801 40.800 0.332 0.000 1.331 145 D HN 0.671 nan 8.370 nan 0.000 0.432 146 L N 0.944 122.244 121.223 0.128 0.000 2.380 146 L HA 0.497 4.824 4.340 -0.021 0.000 0.273 146 L C -0.146 176.784 176.870 0.100 0.000 1.138 146 L CA -0.527 54.369 54.840 0.094 0.000 0.832 146 L CB 1.036 43.140 42.059 0.076 0.000 1.124 146 L HN 0.069 nan 8.230 nan 0.000 0.454 147 V N 2.109 122.080 119.914 0.094 0.000 2.709 147 V HA 0.544 4.652 4.120 -0.021 0.000 0.308 147 V C -0.333 175.804 176.094 0.071 0.000 1.062 147 V CA -0.421 61.935 62.300 0.092 0.000 0.901 147 V CB 2.211 34.104 31.823 0.118 0.000 1.003 147 V HN 0.857 nan 8.190 nan 0.000 0.425 148 S N 3.856 119.576 115.700 0.034 0.000 2.595 148 S HA 0.733 5.190 4.470 -0.021 0.000 0.281 148 S C -0.820 173.775 174.600 -0.009 0.000 1.117 148 S CA -0.572 57.642 58.200 0.023 0.000 0.873 148 S CB 2.021 65.229 63.200 0.014 0.000 1.108 148 S HN 0.552 nan 8.310 nan 0.000 0.477 149 I N 2.741 123.310 120.570 -0.002 0.000 2.405 149 I HA 0.286 4.443 4.170 -0.021 0.000 0.280 149 I C -2.028 174.078 176.117 -0.019 0.000 1.027 149 I CA -2.233 59.060 61.300 -0.011 0.000 1.161 149 I CB 1.738 39.735 38.000 -0.005 0.000 1.300 149 I HN 0.384 nan 8.210 nan 0.000 0.463 150 P HA -0.178 nan 4.420 nan 0.000 0.216 150 P C 0.576 177.672 177.300 -0.341 0.000 1.153 150 P CA 1.561 64.534 63.100 -0.212 0.000 0.858 150 P CB 0.056 31.596 31.700 -0.268 0.000 0.789 151 H N -1.321 117.774 119.070 0.040 0.000 2.533 151 H HA 0.491 5.048 4.556 0.002 0.000 0.281 151 H C 0.984 176.345 175.328 0.055 0.000 1.238 151 H CA 0.024 56.100 56.048 0.047 0.000 1.024 151 H CB -0.041 29.749 29.762 0.045 0.000 1.604 151 H HN 0.120 nan 8.280 nan 0.000 0.531 152 G N 1.064 109.924 108.800 0.101 0.000 3.183 152 G HA2 0.293 4.240 3.960 -0.021 0.000 0.247 152 G HA3 0.293 4.240 3.960 -0.021 0.000 0.247 152 G C -2.576 172.384 174.900 0.099 0.000 1.211 152 G CA -1.206 43.957 45.100 0.106 0.000 0.835 152 G HN -0.053 nan 8.290 nan 0.000 0.604 153 P HA 0.093 nan 4.420 nan 0.000 0.268 153 P C -0.639 176.689 177.300 0.047 0.000 1.205 153 P CA -0.122 63.029 63.100 0.085 0.000 0.771 153 P CB 0.817 32.560 31.700 0.073 0.000 0.858 154 N N 2.366 121.088 118.700 0.036 0.000 3.210 154 N HA 0.153 4.880 4.740 -0.021 0.000 0.314 154 N C -0.434 175.083 175.510 0.011 0.000 1.291 154 N CA -0.243 52.817 53.050 0.017 0.000 1.202 154 N CB -0.928 37.567 38.487 0.013 0.000 1.475 154 N HN 0.200 nan 8.380 nan 0.000 0.554 155 V N -2.475 117.444 119.914 0.008 0.000 3.130 155 V HA 0.738 4.845 4.120 -0.021 0.000 0.310 155 V C -0.108 175.983 176.094 -0.005 0.000 1.158 155 V CA -0.797 61.500 62.300 -0.005 0.000 1.029 155 V CB 1.794 33.603 31.823 -0.025 0.000 1.057 155 V HN 0.059 nan 8.190 nan 0.000 0.436 156 T N 2.019 116.564 114.554 -0.014 0.000 2.848 156 T HA 0.740 5.077 4.350 -0.021 0.000 0.285 156 T C -0.515 174.166 174.700 -0.032 0.000 0.995 156 T CA -0.328 61.770 62.100 -0.005 0.000 0.970 156 T CB 1.439 70.312 68.868 0.008 0.000 0.976 156 T HN 1.494 nan 8.240 nan 0.000 0.441 157 V N 1.361 121.254 119.914 -0.035 0.000 2.864 157 V HA 0.727 4.835 4.120 -0.021 0.000 0.314 157 V C -0.263 175.812 176.094 -0.032 0.000 1.073 157 V CA -1.538 60.709 62.300 -0.088 0.000 0.956 157 V CB 1.848 33.529 31.823 -0.236 0.000 1.023 157 V HN 0.841 nan 8.190 nan 0.000 0.435 158 R N 2.500 122.977 120.500 -0.038 0.000 2.220 158 R HA 0.737 5.064 4.340 -0.021 0.000 0.340 158 R C -0.164 176.140 176.300 0.005 0.000 1.076 158 R CA 0.333 56.437 56.100 0.006 0.000 0.920 158 R CB 0.470 30.771 30.300 0.001 0.000 1.062 158 R HN 1.194 nan 8.270 nan 0.000 0.469 159 A N 4.241 127.107 122.820 0.077 0.000 2.356 159 A HA 0.420 4.727 4.320 -0.021 0.000 0.323 159 A C -0.780 176.919 177.584 0.191 0.000 1.119 159 A CA -1.059 51.049 52.037 0.120 0.000 0.790 159 A CB 1.006 20.146 19.000 0.234 0.000 1.273 159 A HN 0.788 nan 8.150 nan 0.000 0.452 160 N N 0.415 119.228 118.700 0.190 0.000 2.458 160 N HA 0.263 4.991 4.740 -0.021 0.000 0.258 160 N C -0.833 174.864 175.510 0.312 0.000 1.219 160 N CA 0.783 53.959 53.050 0.210 0.000 0.902 160 N CB 0.460 39.052 38.487 0.176 0.000 1.076 160 N HN 0.512 nan 8.380 nan 0.000 0.455 161 I N 0.823 121.544 120.570 0.252 0.000 2.499 161 I HA 0.296 4.453 4.170 -0.021 0.000 0.288 161 I C -0.289 175.922 176.117 0.156 0.000 1.048 161 I CA -0.997 60.404 61.300 0.167 0.000 1.062 161 I CB 1.914 39.979 38.000 0.109 0.000 1.238 161 I HN 0.378 nan 8.210 nan 0.000 0.426 162 A N 5.256 128.127 122.820 0.085 0.000 2.316 162 A HA 0.723 5.030 4.320 -0.021 0.000 0.311 162 A C 0.348 177.988 177.584 0.094 0.000 1.339 162 A CA -0.415 51.720 52.037 0.163 0.000 0.960 162 A CB 0.283 19.446 19.000 0.273 0.000 1.152 162 A HN 0.796 nan 8.150 nan 0.000 0.547 163 A N 4.155 127.089 122.820 0.189 0.000 2.437 163 A HA 0.496 4.803 4.320 -0.021 0.000 0.303 163 A C 0.197 177.884 177.584 0.172 0.000 1.324 163 A CA -0.285 51.868 52.037 0.194 0.000 0.983 163 A CB -0.567 18.551 19.000 0.197 0.000 1.142 163 A HN 0.770 nan 8.150 nan 0.000 0.541 164 I N 3.676 124.331 120.570 0.141 0.000 2.494 164 I HA 0.012 4.169 4.170 -0.021 0.000 0.289 164 I C 1.535 177.752 176.117 0.167 0.000 1.106 164 I CA 0.314 61.722 61.300 0.181 0.000 1.369 164 I CB 0.661 38.739 38.000 0.131 0.000 1.410 164 I HN 0.828 nan 8.210 nan 0.000 0.523 165 T N 0.987 115.634 114.554 0.154 0.000 3.023 165 T HA 0.135 4.472 4.350 -0.021 0.000 0.249 165 T C 0.415 175.173 174.700 0.097 0.000 1.050 165 T CA -0.013 62.139 62.100 0.087 0.000 1.088 165 T CB 0.288 69.195 68.868 0.065 0.000 0.946 165 T HN 0.526 nan 8.240 nan 0.000 0.480 166 E N 1.140 121.426 120.200 0.144 0.000 2.366 166 E HA 0.590 4.927 4.350 -0.021 0.000 0.278 166 E C -1.414 175.294 176.600 0.181 0.000 0.923 166 E CA -0.583 55.907 56.400 0.150 0.000 0.761 166 E CB 2.055 31.816 29.700 0.101 0.000 1.231 166 E HN 0.287 nan 8.360 nan 0.000 0.443 167 S N 2.296 118.116 115.700 0.199 0.000 2.565 167 S HA 0.685 5.142 4.470 -0.021 0.000 0.269 167 S C -1.719 173.001 174.600 0.200 0.000 1.153 167 S CA -1.031 57.273 58.200 0.175 0.000 0.835 167 S CB 1.574 64.842 63.200 0.112 0.000 1.122 167 S HN 0.440 nan 8.310 nan 0.000 0.462 168 D N 0.352 120.853 120.400 0.169 0.000 2.788 168 D HA 0.395 5.022 4.640 -0.021 0.000 0.247 168 D C -0.822 175.590 176.300 0.188 0.000 1.236 168 D CA -0.395 53.696 54.000 0.152 0.000 0.898 168 D CB 1.097 41.933 40.800 0.060 0.000 1.401 168 D HN 0.726 nan 8.370 nan 0.000 0.549 169 K N 2.360 122.901 120.400 0.235 0.000 3.071 169 K HA -0.249 4.059 4.320 -0.021 0.000 0.262 169 K C 0.004 176.808 176.600 0.340 0.000 0.977 169 K CA 0.499 56.943 56.287 0.261 0.000 0.721 169 K CB -1.127 31.484 32.500 0.186 0.000 1.293 169 K HN 0.452 nan 8.250 nan 0.000 0.475 170 F N -0.033 119.987 119.950 0.117 0.000 2.479 170 F HA 0.261 4.777 4.527 -0.017 0.000 0.280 170 F C 0.677 176.417 175.800 -0.101 0.000 0.982 170 F CA 0.019 58.021 58.000 0.004 0.000 1.276 170 F CB 0.302 39.178 39.000 -0.207 0.000 1.137 170 F HN -0.043 nan 8.300 nan 0.000 0.660 171 F N 2.040 121.998 119.950 0.014 0.000 2.450 171 F HA 0.263 4.776 4.527 -0.024 0.000 0.339 171 F C 0.223 175.950 175.800 -0.123 0.000 1.146 171 F CA -0.207 57.643 58.000 -0.250 0.000 1.267 171 F CB 0.295 39.133 39.000 -0.270 0.000 1.178 171 F HN -0.266 nan 8.300 nan 0.000 0.585 172 I N 2.226 122.615 120.570 -0.301 0.000 2.378 172 I HA 0.125 4.282 4.170 -0.021 0.000 0.291 172 I C -0.263 175.473 176.117 -0.634 0.000 0.992 172 I CA -0.962 60.104 61.300 -0.390 0.000 1.154 172 I CB 1.436 39.196 38.000 -0.399 0.000 1.315 172 I HN 0.512 nan 8.210 nan 0.000 0.448 173 N N 4.668 122.724 118.700 -1.072 0.000 2.414 173 N HA 0.072 4.799 4.740 -0.021 0.000 0.268 173 N C 0.972 176.135 175.510 -0.578 0.000 1.286 173 N CA 1.611 53.931 53.050 -1.217 0.000 0.896 173 N CB 0.479 38.132 38.487 -1.390 0.000 1.093 173 N HN 0.887 nan 8.380 nan 0.000 0.480 174 G N 1.916 110.447 108.800 -0.448 0.000 2.179 174 G HA2 -0.338 3.609 3.960 -0.021 0.000 0.260 174 G HA3 -0.338 3.609 3.960 -0.021 0.000 0.260 174 G C 1.046 175.783 174.900 -0.272 0.000 0.977 174 G CA 0.891 45.817 45.100 -0.290 0.000 0.641 174 G HN 0.922 nan 8.290 nan 0.000 0.533 175 S N 0.146 115.605 115.700 -0.401 0.000 2.447 175 S HA -0.050 4.407 4.470 -0.021 0.000 0.233 175 S C 1.419 175.847 174.600 -0.288 0.000 1.006 175 S CA 1.393 59.370 58.200 -0.373 0.000 0.957 175 S CB -0.238 62.469 63.200 -0.822 0.000 0.773 175 S HN 1.646 nan 8.310 nan 0.000 0.507 176 N N 0.612 119.079 118.700 -0.389 0.000 2.800 176 N HA -0.123 4.604 4.740 -0.021 0.000 0.250 176 N C -0.402 174.759 175.510 -0.582 0.000 1.078 176 N CA 1.485 54.297 53.050 -0.397 0.000 0.804 176 N CB -1.839 36.509 38.487 -0.231 0.000 1.135 176 N HN 0.903 nan 8.380 nan 0.000 0.565 177 W N -1.030 119.993 121.300 -0.462 0.000 2.706 177 W HA 0.694 5.333 4.660 -0.035 0.000 0.346 177 W C 0.132 176.535 176.519 -0.194 0.000 1.071 177 W CA -0.676 56.435 57.345 -0.389 0.000 1.206 177 W CB 0.579 29.878 29.460 -0.269 0.000 1.413 177 W HN -0.073 nan 8.180 nan 0.000 0.542 178 E N 1.053 121.402 120.200 0.249 0.000 2.630 178 E HA 0.371 4.708 4.350 -0.021 0.000 0.218 178 E C 0.459 177.258 176.600 0.331 0.000 0.977 178 E CA 0.015 56.476 56.400 0.103 0.000 1.038 178 E CB 1.437 31.127 29.700 -0.017 0.000 1.051 178 E HN 0.660 nan 8.360 nan 0.000 0.487 179 G N -0.004 109.093 108.800 0.495 0.000 2.495 179 G HA2 0.560 4.507 3.960 -0.021 0.000 0.294 179 G HA3 0.560 4.507 3.960 -0.021 0.000 0.294 179 G C -1.651 173.281 174.900 0.053 0.000 1.397 179 G CA -0.813 44.465 45.100 0.296 0.000 0.790 179 G HN 0.005 nan 8.290 nan 0.000 0.486 180 I N 0.152 120.681 120.570 -0.069 0.000 2.545 180 I HA 0.386 4.543 4.170 -0.021 0.000 0.292 180 I C -1.126 174.980 176.117 -0.017 0.000 1.040 180 I CA -0.843 60.345 61.300 -0.186 0.000 1.068 180 I CB 2.286 40.157 38.000 -0.215 0.000 1.251 180 I HN 0.340 nan 8.210 nan 0.000 0.424 181 L N 5.954 127.133 121.223 -0.074 0.000 2.272 181 L HA 0.562 4.889 4.340 -0.021 0.000 0.284 181 L C 0.324 177.122 176.870 -0.120 0.000 1.045 181 L CA 0.004 54.803 54.840 -0.069 0.000 0.842 181 L CB 0.741 42.639 42.059 -0.268 0.000 1.224 181 L HN 0.634 nan 8.230 nan 0.000 0.430 182 G N 5.289 114.070 108.800 -0.031 0.000 2.365 182 G HA2 0.374 4.321 3.960 -0.021 0.000 0.293 182 G HA3 0.374 4.321 3.960 -0.021 0.000 0.293 182 G C 0.436 175.303 174.900 -0.056 0.000 1.128 182 G CA -0.394 44.682 45.100 -0.041 0.000 0.971 182 G HN 0.738 nan 8.290 nan 0.000 0.422 183 L N 2.002 123.149 121.223 -0.126 0.000 2.607 183 L HA 0.267 4.595 4.340 -0.021 0.000 0.228 183 L C 1.866 178.699 176.870 -0.061 0.000 1.123 183 L CA -0.131 54.600 54.840 -0.182 0.000 0.890 183 L CB -0.046 41.686 42.059 -0.545 0.000 1.103 183 L HN 0.580 nan 8.230 nan 0.000 0.468 184 A N -0.861 121.903 122.820 -0.093 0.000 2.336 184 A HA 0.431 4.738 4.320 -0.021 0.000 0.278 184 A C -0.630 176.718 177.584 -0.393 0.000 1.371 184 A CA -0.119 51.696 52.037 -0.370 0.000 0.842 184 A CB 0.046 18.873 19.000 -0.289 0.000 1.363 184 A HN 0.083 nan 8.150 nan 0.000 0.517 185 Y N -2.005 118.169 120.300 -0.211 0.000 2.374 185 Y HA 0.444 4.983 4.550 -0.019 0.000 0.322 185 Y C 1.648 177.527 175.900 -0.034 0.000 1.275 185 Y CA 0.166 58.217 58.100 -0.082 0.000 1.307 185 Y CB 0.988 39.407 38.460 -0.068 0.000 1.282 185 Y HN 0.649 nan 8.280 nan 0.000 0.509 186 A N 0.322 123.260 122.820 0.197 0.000 1.978 186 A HA -0.231 4.076 4.320 -0.021 0.000 0.220 186 A C 1.985 179.628 177.584 0.098 0.000 1.170 186 A CA 1.927 54.036 52.037 0.121 0.000 0.636 186 A CB -0.790 18.276 19.000 0.111 0.000 0.810 186 A HN 0.954 nan 8.150 nan 0.000 0.448 187 E N 0.204 120.475 120.200 0.119 0.000 2.171 187 E HA -0.201 4.136 4.350 -0.021 0.000 0.197 187 E C 1.510 178.167 176.600 0.096 0.000 0.997 187 E CA 1.598 58.061 56.400 0.105 0.000 0.810 187 E CB -0.259 29.523 29.700 0.137 0.000 0.738 187 E HN 0.845 nan 8.360 nan 0.000 0.467 188 I N -2.622 117.976 120.570 0.048 0.000 3.941 188 I HA 0.412 4.569 4.170 -0.021 0.000 0.335 188 I C 0.498 176.612 176.117 -0.005 0.000 1.402 188 I CA -0.598 60.688 61.300 -0.023 0.000 1.112 188 I CB 0.462 38.297 38.000 -0.275 0.000 1.043 188 I HN -0.094 nan 8.210 nan 0.000 0.395 189 A N 1.987 124.829 122.820 0.036 0.000 2.425 189 A HA 0.552 4.859 4.320 -0.021 0.000 0.242 189 A C 0.089 177.715 177.584 0.071 0.000 1.077 189 A CA -0.213 51.864 52.037 0.067 0.000 0.781 189 A CB 0.342 19.392 19.000 0.084 0.000 1.020 189 A HN 0.370 nan 8.150 nan 0.000 0.494 190 R N 1.943 122.501 120.500 0.097 0.000 2.532 190 R HA 0.393 4.720 4.340 -0.021 0.000 0.295 190 R C -2.287 174.061 176.300 0.080 0.000 0.968 190 R CA -2.442 53.695 56.100 0.062 0.000 0.916 190 R CB 0.923 31.236 30.300 0.021 0.000 1.124 190 R HN 0.522 nan 8.270 nan 0.000 0.463 191 P HA -0.001 nan 4.420 nan 0.000 0.240 191 P C -0.712 176.606 177.300 0.030 0.000 1.190 191 P CA 0.725 63.835 63.100 0.017 0.000 0.781 191 P CB 0.485 32.195 31.700 0.017 0.000 0.931 192 D N -2.151 118.276 120.400 0.044 0.000 2.779 192 D HA 0.052 4.680 4.640 -0.021 0.000 0.331 192 D C -0.174 176.157 176.300 0.052 0.000 1.331 192 D CA -0.603 53.424 54.000 0.044 0.000 0.866 192 D CB -0.464 40.357 40.800 0.036 0.000 1.409 192 D HN -0.307 nan 8.370 nan 0.000 0.486 193 D N -0.814 119.616 120.400 0.049 0.000 2.363 193 D HA -0.072 4.555 4.640 -0.021 0.000 0.226 193 D C 1.322 177.653 176.300 0.052 0.000 1.020 193 D CA 0.900 54.932 54.000 0.054 0.000 0.892 193 D CB -0.378 40.452 40.800 0.049 0.000 0.900 193 D HN 0.298 nan 8.370 nan 0.000 0.531 194 S N -0.487 115.241 115.700 0.047 0.000 2.489 194 S HA -0.027 4.431 4.470 -0.021 0.000 0.228 194 S C 0.859 175.491 174.600 0.052 0.000 0.995 194 S CA -0.508 57.718 58.200 0.043 0.000 0.934 194 S CB -0.488 62.734 63.200 0.036 0.000 0.771 194 S HN 0.225 nan 8.310 nan 0.000 0.522 195 L N 3.265 124.527 121.223 0.064 0.000 2.363 195 L HA 0.381 4.708 4.340 -0.021 0.000 0.286 195 L C 0.145 177.066 176.870 0.085 0.000 1.106 195 L CA -0.200 54.687 54.840 0.079 0.000 0.859 195 L CB 0.089 42.206 42.059 0.097 0.000 1.223 195 L HN 0.266 nan 8.230 nan 0.000 0.446 196 E N 6.571 126.815 120.200 0.073 0.000 2.417 196 E HA 0.116 4.453 4.350 -0.021 0.000 0.261 196 E C -2.165 174.488 176.600 0.089 0.000 1.000 196 E CA -1.473 54.968 56.400 0.068 0.000 0.919 196 E CB 0.624 30.347 29.700 0.039 0.000 0.955 196 E HN 0.448 nan 8.360 nan 0.000 0.455 197 P HA -0.027 nan 4.420 nan 0.000 0.272 197 P C -0.044 177.330 177.300 0.123 0.000 1.230 197 P CA -0.149 63.028 63.100 0.129 0.000 0.788 197 P CB 0.390 32.155 31.700 0.109 0.000 0.949 198 F N 1.405 121.364 119.950 0.015 0.000 2.065 198 F HA -0.242 4.274 4.527 -0.018 0.000 0.298 198 F C 1.977 177.741 175.800 -0.060 0.000 1.112 198 F CA 1.558 59.516 58.000 -0.071 0.000 1.212 198 F CB -0.617 38.260 39.000 -0.205 0.000 0.975 198 F HN 0.192 nan 8.300 nan 0.000 0.476 199 F N 1.262 121.178 119.950 -0.057 0.000 2.234 199 F HA -0.190 4.323 4.527 -0.024 0.000 0.299 199 F C 2.328 178.030 175.800 -0.163 0.000 1.087 199 F CA 1.930 59.845 58.000 -0.142 0.000 1.340 199 F CB -0.549 38.436 39.000 -0.025 0.000 1.031 199 F HN 0.037 nan 8.300 nan 0.000 0.500 200 D N -0.740 119.691 120.400 0.052 0.000 2.097 200 D HA -0.156 4.471 4.640 -0.021 0.000 0.195 200 D C 2.367 178.587 176.300 -0.133 0.000 0.989 200 D CA 1.658 55.666 54.000 0.014 0.000 0.827 200 D CB -0.170 40.672 40.800 0.069 0.000 0.966 200 D HN 0.242 nan 8.370 nan 0.000 0.456 201 S N 1.016 116.594 115.700 -0.204 0.000 2.359 201 S HA -0.160 4.297 4.470 -0.021 0.000 0.224 201 S C 1.964 176.325 174.600 -0.398 0.000 1.035 201 S CA 0.505 58.546 58.200 -0.265 0.000 1.018 201 S CB -0.324 62.714 63.200 -0.270 0.000 0.876 201 S HN 0.166 nan 8.310 nan 0.000 0.448 202 L N 1.918 122.747 121.223 -0.657 0.000 2.012 202 L HA -0.065 4.262 4.340 -0.021 0.000 0.210 202 L C 2.189 178.768 176.870 -0.486 0.000 1.073 202 L CA 1.664 56.083 54.840 -0.700 0.000 0.748 202 L CB -0.707 40.738 42.059 -1.024 0.000 0.891 202 L HN 0.135 nan 8.230 nan 0.000 0.431 203 V N -0.291 119.344 119.914 -0.465 0.000 2.343 203 V HA -0.286 3.821 4.120 -0.021 0.000 0.247 203 V C 2.591 178.569 176.094 -0.193 0.000 1.051 203 V CA 2.117 64.249 62.300 -0.281 0.000 1.036 203 V CB -0.673 31.060 31.823 -0.150 0.000 0.654 203 V HN 0.460 nan 8.190 nan 0.000 0.451 204 K N -0.426 119.870 120.400 -0.173 0.000 2.148 204 K HA -0.164 4.143 4.320 -0.021 0.000 0.204 204 K C 2.156 178.656 176.600 -0.167 0.000 1.050 204 K CA 1.365 57.572 56.287 -0.134 0.000 0.942 204 K CB -0.113 32.328 32.500 -0.098 0.000 0.724 204 K HN 0.541 nan 8.250 nan 0.000 0.446 205 Q N -0.119 119.560 119.800 -0.201 0.000 2.402 205 Q HA -0.004 4.324 4.340 -0.021 0.000 0.206 205 Q C 0.773 176.637 176.000 -0.227 0.000 0.919 205 Q CA 0.718 56.407 55.803 -0.191 0.000 0.923 205 Q CB 0.812 29.445 28.738 -0.175 0.000 1.048 205 Q HN 0.318 nan 8.270 nan 0.000 0.515 206 T N -3.691 110.707 114.554 -0.259 0.000 2.762 206 T HA 0.280 4.618 4.350 -0.021 0.000 0.272 206 T C -0.030 174.470 174.700 -0.335 0.000 0.982 206 T CA -0.732 61.214 62.100 -0.255 0.000 1.013 206 T CB 0.867 69.636 68.868 -0.164 0.000 1.309 206 T HN 0.043 nan 8.240 nan 0.000 0.572 207 H N -1.050 117.989 119.070 -0.052 0.000 2.505 207 H HA 0.488 5.031 4.556 -0.022 0.000 0.289 207 H C 0.034 175.352 175.328 -0.016 0.000 1.052 207 H CA -0.312 55.719 56.048 -0.028 0.000 1.156 207 H CB 0.012 29.766 29.762 -0.014 0.000 1.507 207 H HN 0.240 nan 8.280 nan 0.000 0.548 208 V N 3.242 123.166 119.914 0.017 0.000 2.529 208 V HA 0.035 4.142 4.120 -0.021 0.000 0.292 208 V C -1.784 174.337 176.094 0.044 0.000 1.028 208 V CA -1.490 60.822 62.300 0.021 0.000 1.074 208 V CB 0.601 32.374 31.823 -0.083 0.000 0.958 208 V HN 0.220 nan 8.190 nan 0.000 0.481 209 P HA 0.016 nan 4.420 nan 0.000 0.267 209 P C -0.014 177.413 177.300 0.213 0.000 1.200 209 P CA -0.112 63.078 63.100 0.151 0.000 0.772 209 P CB 0.281 32.087 31.700 0.176 0.000 0.855 210 N N 3.060 121.891 118.700 0.219 0.000 3.103 210 N HA 0.182 4.910 4.740 -0.021 0.000 0.305 210 N C -0.874 174.844 175.510 0.348 0.000 1.232 210 N CA 0.297 53.556 53.050 0.348 0.000 1.190 210 N CB -1.187 37.448 38.487 0.248 0.000 1.461 210 N HN 0.347 nan 8.380 nan 0.000 0.538 211 L N 1.349 122.826 121.223 0.423 0.000 2.672 211 L HA 0.575 4.903 4.340 -0.021 0.000 0.256 211 L C -1.819 175.205 176.870 0.258 0.000 0.946 211 L CA -0.912 54.029 54.840 0.168 0.000 0.889 211 L CB 1.007 43.105 42.059 0.065 0.000 1.441 211 L HN 0.123 nan 8.230 nan 0.000 0.418 212 F N 1.075 120.966 119.950 -0.100 0.000 2.643 212 F HA 0.928 5.441 4.527 -0.024 0.000 0.314 212 F C -1.007 174.709 175.800 -0.141 0.000 1.096 212 F CA -0.409 57.523 58.000 -0.112 0.000 0.953 212 F CB 1.741 40.621 39.000 -0.200 0.000 1.345 212 F HN 0.498 nan 8.300 nan 0.000 0.468 213 S N 1.466 117.159 115.700 -0.011 0.000 2.549 213 S HA 0.847 5.304 4.470 -0.021 0.000 0.280 213 S C -1.607 172.998 174.600 0.007 0.000 1.109 213 S CA -0.857 57.225 58.200 -0.197 0.000 0.905 213 S CB 1.857 64.740 63.200 -0.528 0.000 1.081 213 S HN 0.862 nan 8.310 nan 0.000 0.477 214 L N 1.843 123.044 121.223 -0.037 0.000 2.356 214 L HA 0.565 4.892 4.340 -0.021 0.000 0.277 214 L C -0.372 176.561 176.870 0.105 0.000 0.996 214 L CA -0.442 54.425 54.840 0.045 0.000 0.822 214 L CB 2.014 44.090 42.059 0.029 0.000 1.256 214 L HN 0.770 nan 8.230 nan 0.000 0.413 215 Q N 4.815 124.701 119.800 0.144 0.000 2.425 215 Q HA 0.481 4.809 4.340 -0.021 0.000 0.254 215 Q C -1.562 174.389 176.000 -0.082 0.000 1.032 215 Q CA -0.545 55.328 55.803 0.117 0.000 0.798 215 Q CB 1.194 29.986 28.738 0.090 0.000 1.210 215 Q HN 0.619 nan 8.270 nan 0.000 0.491 216 L N 3.326 124.445 121.223 -0.173 0.000 2.275 216 L HA 0.355 4.683 4.340 -0.021 0.000 0.288 216 L C 0.372 177.165 176.870 -0.128 0.000 1.046 216 L CA -0.666 53.932 54.840 -0.404 0.000 0.805 216 L CB 1.212 42.879 42.059 -0.653 0.000 1.193 216 L HN 0.780 nan 8.230 nan 0.000 0.426 217 c N 1.797 120.399 118.600 0.002 0.000 3.065 217 c HA 0.371 4.928 4.570 -0.021 0.000 0.285 217 c C 1.502 175.644 174.090 0.085 0.000 1.257 217 c CA 0.268 56.618 56.329 0.036 0.000 1.691 217 c CB -0.623 41.901 42.510 0.023 0.000 2.089 217 c HN 1.180 nan 8.230 nan 0.000 0.630 218 G N 1.374 110.307 108.800 0.223 0.000 2.552 218 G HA2 -0.010 3.937 3.960 -0.021 0.000 0.265 218 G HA3 -0.010 3.937 3.960 -0.021 0.000 0.265 218 G C 0.639 175.579 174.900 0.068 0.000 1.234 218 G CA 0.244 45.438 45.100 0.156 0.000 0.944 218 G HN 0.765 nan 8.290 nan 0.000 0.568 219 A N -1.026 121.815 122.820 0.036 0.000 2.265 219 A HA 0.811 5.118 4.320 -0.021 0.000 0.226 219 A C 2.237 179.829 177.584 0.014 0.000 1.937 219 A CA 2.022 54.072 52.037 0.021 0.000 0.771 219 A CB -0.449 18.567 19.000 0.026 0.000 1.421 219 A HN 3.079 nan 8.150 nan 0.000 0.570 220 G N -3.647 105.165 108.800 0.019 0.000 2.722 220 G HA2 0.424 4.372 3.960 -0.021 0.000 0.686 220 G HA3 0.424 4.372 3.960 -0.021 0.000 0.686 220 G C -0.461 174.452 174.900 0.023 0.000 1.282 220 G CA -0.398 44.703 45.100 0.002 0.000 0.817 220 G HN 1.882 nan 8.290 nan 0.000 0.605 228 V N -0.502 119.402 119.914 -0.017 0.000 2.919 228 V HA 0.828 4.935 4.120 -0.021 0.000 0.316 228 V C 0.582 176.664 176.094 -0.021 0.000 1.077 228 V CA -1.166 61.123 62.300 -0.018 0.000 0.977 228 V CB 1.508 33.324 31.823 -0.013 0.000 1.039 228 V HN 0.478 nan 8.190 nan 0.000 0.441 229 L N 2.983 124.191 121.223 -0.025 0.000 2.525 229 L HA 0.342 4.669 4.340 -0.021 0.000 0.278 229 L C 1.265 178.123 176.870 -0.021 0.000 1.218 229 L CA 0.574 55.399 54.840 -0.025 0.000 0.878 229 L CB 0.552 42.593 42.059 -0.030 0.000 1.127 229 L HN 1.059 nan 8.230 nan 0.000 0.492 230 A N 3.353 126.161 122.820 -0.019 0.000 2.540 230 A HA 0.202 4.509 4.320 -0.021 0.000 0.239 230 A C 0.555 178.123 177.584 -0.028 0.000 1.061 230 A CA -0.033 51.995 52.037 -0.015 0.000 0.758 230 A CB 0.044 19.041 19.000 -0.004 0.000 0.991 230 A HN 0.778 nan 8.150 nan 0.000 0.502 231 S N 1.619 117.304 115.700 -0.024 0.000 2.548 231 S HA 0.517 4.974 4.470 -0.021 0.000 0.277 231 S C 0.107 174.673 174.600 -0.056 0.000 1.315 231 S CA -0.061 58.116 58.200 -0.039 0.000 1.050 231 S CB 0.711 63.898 63.200 -0.022 0.000 0.918 231 S HN 1.847 nan 8.310 nan 0.000 0.497 232 V N 0.145 119.991 119.914 -0.113 0.000 3.019 232 V HA 1.049 5.156 4.120 -0.021 0.000 0.317 232 V C 0.376 176.434 176.094 -0.060 0.000 1.094 232 V CA -0.305 61.935 62.300 -0.099 0.000 1.000 232 V CB 1.225 32.910 31.823 -0.230 0.000 1.060 232 V HN 1.227 nan 8.190 nan 0.000 0.443 233 G N -0.962 107.891 108.800 0.089 0.000 2.694 233 G HA2 0.928 4.875 3.960 -0.021 0.000 0.290 233 G HA3 0.928 4.875 3.960 -0.021 0.000 0.290 233 G C -0.486 174.533 174.900 0.199 0.000 1.386 233 G CA -0.299 44.859 45.100 0.097 0.000 0.872 233 G HN 1.713 nan 8.290 nan 0.000 0.475 234 G N -1.308 107.547 108.800 0.092 0.000 2.340 234 G HA2 0.590 4.537 3.960 -0.021 0.000 0.299 234 G HA3 0.590 4.537 3.960 -0.021 0.000 0.299 234 G C -1.379 173.512 174.900 -0.015 0.000 1.291 234 G CA -0.071 45.031 45.100 0.004 0.000 0.841 234 G HN 1.213 nan 8.290 nan 0.000 0.500 235 S N -0.238 115.446 115.700 -0.028 0.000 2.547 235 S HA 0.639 5.096 4.470 -0.021 0.000 0.281 235 S C -0.526 174.083 174.600 0.016 0.000 1.118 235 S CA -0.504 57.698 58.200 0.004 0.000 0.947 235 S CB 1.693 64.904 63.200 0.018 0.000 1.053 235 S HN 0.780 nan 8.310 nan 0.000 0.482 236 M N 4.732 124.344 119.600 0.020 0.000 2.072 236 M HA 0.485 4.952 4.480 -0.021 0.000 0.331 236 M C -1.694 174.645 176.300 0.063 0.000 1.004 236 M CA -0.679 54.640 55.300 0.031 0.000 0.952 236 M CB 0.204 32.790 32.600 -0.023 0.000 1.511 236 M HN 0.451 nan 8.290 nan 0.000 0.422 237 I N 7.064 127.677 120.570 0.072 0.000 2.297 237 I HA 0.314 4.472 4.170 -0.021 0.000 0.291 237 I C -0.198 175.945 176.117 0.042 0.000 1.033 237 I CA -0.418 60.883 61.300 0.002 0.000 1.253 237 I CB 0.406 38.321 38.000 -0.141 0.000 1.396 237 I HN 0.745 nan 8.210 nan 0.000 0.476 238 I N 5.147 125.791 120.570 0.124 0.000 2.331 238 I HA 0.403 4.560 4.170 -0.021 0.000 0.292 238 I C 1.113 177.380 176.117 0.249 0.000 0.998 238 I CA 0.116 61.567 61.300 0.253 0.000 1.267 238 I CB 1.394 39.544 38.000 0.250 0.000 1.386 238 I HN 0.862 nan 8.210 nan 0.000 0.476 239 G N 3.879 112.861 108.800 0.304 0.000 2.141 239 G HA2 -0.038 3.909 3.960 -0.021 0.000 0.231 239 G HA3 -0.038 3.909 3.960 -0.021 0.000 0.231 239 G C 0.176 175.222 174.900 0.243 0.000 0.984 239 G CA -0.229 45.044 45.100 0.288 0.000 0.660 239 G HN 1.224 nan 8.290 nan 0.000 0.525 240 G N -1.295 107.499 108.800 -0.009 0.000 2.321 240 G HA2 0.553 4.500 3.960 -0.021 0.000 0.296 240 G HA3 0.553 4.500 3.960 -0.021 0.000 0.296 240 G C -1.531 173.155 174.900 -0.358 0.000 1.287 240 G CA -0.368 44.657 45.100 -0.124 0.000 0.846 240 G HN 0.809 nan 8.290 nan 0.000 0.508 241 I N 1.127 121.586 120.570 -0.185 0.000 2.418 241 I HA 0.307 4.464 4.170 -0.021 0.000 0.287 241 I C -1.234 174.948 176.117 0.108 0.000 1.008 241 I CA -0.619 60.662 61.300 -0.032 0.000 1.104 241 I CB 2.082 40.086 38.000 0.006 0.000 1.264 241 I HN 0.366 nan 8.210 nan 0.000 0.438 242 D N 5.734 126.222 120.400 0.147 0.000 2.428 242 D HA 0.147 4.774 4.640 -0.021 0.000 0.221 242 D C 1.142 177.513 176.300 0.119 0.000 1.123 242 D CA -0.048 54.070 54.000 0.197 0.000 0.869 242 D CB 0.623 41.475 40.800 0.087 0.000 1.032 242 D HN 0.485 nan 8.370 nan 0.000 0.506 243 H N 1.663 120.811 119.070 0.130 0.000 2.489 243 H HA -0.118 4.425 4.556 -0.022 0.000 0.293 243 H C 1.828 176.986 175.328 -0.283 0.000 1.066 243 H CA 1.347 57.340 56.048 -0.091 0.000 1.305 243 H CB 0.369 30.072 29.762 -0.098 0.000 1.386 243 H HN 0.425 nan 8.280 nan 0.000 0.551 244 S N 0.776 116.448 115.700 -0.045 0.000 2.474 244 S HA -0.036 4.421 4.470 -0.021 0.000 0.235 244 S C 1.921 176.417 174.600 -0.173 0.000 0.997 244 S CA 0.365 58.505 58.200 -0.101 0.000 0.949 244 S CB -0.476 62.700 63.200 -0.040 0.000 0.766 244 S HN 0.315 nan 8.310 nan 0.000 0.517 245 L N 0.295 121.353 121.223 -0.275 0.000 2.591 245 L HA 0.300 4.627 4.340 -0.021 0.000 0.228 245 L C 0.516 177.213 176.870 -0.288 0.000 1.133 245 L CA -0.136 54.463 54.840 -0.400 0.000 0.880 245 L CB -0.434 41.138 42.059 -0.812 0.000 1.033 245 L HN 0.599 nan 8.230 nan 0.000 0.450 246 Y N -2.141 117.983 120.300 -0.294 0.000 2.644 246 Y HA 0.681 5.216 4.550 -0.024 0.000 0.338 246 Y C -0.424 175.459 175.900 -0.028 0.000 1.119 246 Y CA -1.450 56.584 58.100 -0.110 0.000 1.060 246 Y CB 1.087 39.551 38.460 0.007 0.000 1.294 246 Y HN -0.102 nan 8.280 nan 0.000 0.472 247 T N -0.839 113.786 114.554 0.118 0.000 2.916 247 T HA 0.782 5.119 4.350 -0.021 0.000 0.292 247 T C 0.335 175.150 174.700 0.192 0.000 1.055 247 T CA -0.258 61.863 62.100 0.035 0.000 1.009 247 T CB 1.083 69.967 68.868 0.025 0.000 1.118 247 T HN 2.327 nan 8.240 nan 0.000 0.497 248 G N 1.506 110.381 108.800 0.125 0.000 2.598 248 G HA2 -0.077 3.870 3.960 -0.021 0.000 0.244 248 G HA3 -0.077 3.870 3.960 -0.021 0.000 0.244 248 G C -0.177 174.866 174.900 0.238 0.000 1.302 248 G CA -0.258 44.942 45.100 0.166 0.000 0.903 248 G HN 1.250 nan 8.290 nan 0.000 0.575 249 S N -0.531 115.286 115.700 0.195 0.000 2.585 249 S HA 0.621 5.078 4.470 -0.021 0.000 0.277 249 S C 0.456 175.054 174.600 -0.003 0.000 1.241 249 S CA -0.511 57.742 58.200 0.088 0.000 1.041 249 S CB 1.344 64.525 63.200 -0.033 0.000 0.987 249 S HN 0.622 nan 8.310 nan 0.000 0.512 250 L N 2.477 123.569 121.223 -0.218 0.000 2.281 250 L HA 0.350 4.677 4.340 -0.021 0.000 0.285 250 L C -1.027 175.424 176.870 -0.697 0.000 1.074 250 L CA -0.252 54.288 54.840 -0.500 0.000 0.817 250 L CB 0.501 42.150 42.059 -0.683 0.000 1.168 250 L HN 0.655 nan 8.230 nan 0.000 0.434 251 W N 3.042 123.890 121.300 -0.753 0.000 2.520 251 W HA 0.440 5.086 4.660 -0.023 0.000 0.323 251 W C -0.655 175.199 176.519 -1.109 0.000 1.062 251 W CA -0.149 56.590 57.345 -1.010 0.000 1.215 251 W CB 1.156 29.659 29.460 -1.595 0.000 1.340 251 W HN 0.231 nan 8.180 nan 0.000 0.516 252 Y N 1.524 121.643 120.300 -0.302 0.000 2.377 252 Y HA 0.507 5.044 4.550 -0.021 0.000 0.339 252 Y C 0.503 176.599 175.900 0.327 0.000 1.011 252 Y CA -0.799 57.290 58.100 -0.018 0.000 1.093 252 Y CB 2.251 40.670 38.460 -0.068 0.000 1.201 252 Y HN 0.136 nan 8.280 nan 0.000 0.455 253 T N 5.246 120.140 114.554 0.568 0.000 2.856 253 T HA 0.469 4.807 4.350 -0.021 0.000 0.283 253 T C -2.851 172.022 174.700 0.289 0.000 1.008 253 T CA -2.584 59.795 62.100 0.465 0.000 0.997 253 T CB 1.050 70.153 68.868 0.392 0.000 0.992 253 T HN 0.281 nan 8.240 nan 0.000 0.454 254 P HA 0.249 nan 4.420 nan 0.000 0.271 254 P C -0.370 177.032 177.300 0.170 0.000 1.216 254 P CA -0.193 63.004 63.100 0.163 0.000 0.776 254 P CB 0.450 32.229 31.700 0.133 0.000 0.881 255 I N 3.643 124.312 120.570 0.167 0.000 2.421 255 I HA 0.092 4.249 4.170 -0.021 0.000 0.291 255 I C 2.165 178.379 176.117 0.160 0.000 1.089 255 I CA 0.036 61.456 61.300 0.201 0.000 1.354 255 I CB 0.280 38.427 38.000 0.244 0.000 1.413 255 I HN 0.428 nan 8.210 nan 0.000 0.513 256 R N 5.638 126.249 120.500 0.184 0.000 2.092 256 R HA 0.008 4.336 4.340 -0.021 0.000 0.231 256 R C 0.756 177.133 176.300 0.129 0.000 1.119 256 R CA 1.216 57.409 56.100 0.155 0.000 0.970 256 R CB 0.284 30.695 30.300 0.185 0.000 0.864 256 R HN 0.617 nan 8.270 nan 0.000 0.440 257 R N -0.235 120.380 120.500 0.191 0.000 2.604 257 R HA 0.114 4.441 4.340 -0.021 0.000 0.270 257 R C -1.656 174.753 176.300 0.181 0.000 1.052 257 R CA -0.527 55.641 56.100 0.113 0.000 0.902 257 R CB 1.586 31.884 30.300 -0.005 0.000 1.233 257 R HN 0.057 nan 8.270 nan 0.000 0.455 258 E N 4.713 124.845 120.200 -0.115 0.000 1.861 258 E HA 0.106 4.443 4.350 -0.021 0.000 0.263 258 E C -0.290 176.226 176.600 -0.139 0.000 1.137 258 E CA -0.044 56.005 56.400 -0.586 0.000 0.944 258 E CB 0.308 29.348 29.700 -1.101 0.000 1.092 258 E HN 0.495 nan 8.360 nan 0.000 0.420 259 W N 1.873 123.096 121.300 -0.129 0.000 4.565 259 W HA 0.166 4.814 4.660 -0.019 0.000 0.169 259 W C -0.281 176.199 176.519 -0.065 0.000 3.393 259 W CA -0.281 57.043 57.345 -0.035 0.000 1.387 259 W CB -0.547 28.892 29.460 -0.036 0.000 1.999 259 W HN 0.075 nan 8.180 nan 0.000 0.487 260 Y N 0.867 120.823 120.300 -0.574 0.000 2.240 260 Y HA 0.232 4.768 4.550 -0.023 0.000 0.341 260 Y C 0.069 175.829 175.900 -0.234 0.000 1.326 260 Y CA -0.024 57.794 58.100 -0.469 0.000 1.569 260 Y CB -0.046 38.008 38.460 -0.676 0.000 1.426 260 Y HN -0.151 nan 8.280 nan 0.000 0.587 261 Y N 0.839 121.300 120.300 0.268 0.000 2.568 261 Y HA 0.098 4.636 4.550 -0.020 0.000 0.338 261 Y C 0.395 176.418 175.900 0.204 0.000 1.245 261 Y CA -0.338 57.941 58.100 0.298 0.000 1.667 261 Y CB -0.360 38.306 38.460 0.344 0.000 1.568 261 Y HN 0.405 nan 8.280 nan 0.000 0.471 262 E N 2.911 123.286 120.200 0.291 0.000 2.289 262 E HA 0.432 4.769 4.350 -0.021 0.000 0.278 262 E C -0.674 176.073 176.600 0.244 0.000 1.032 262 E CA -0.527 56.023 56.400 0.250 0.000 0.854 262 E CB 0.805 30.746 29.700 0.402 0.000 1.046 262 E HN 0.424 nan 8.360 nan 0.000 0.409 263 V N 1.731 121.758 119.914 0.187 0.000 3.164 263 V HA 0.618 4.725 4.120 -0.021 0.000 0.313 263 V C -0.668 175.502 176.094 0.126 0.000 1.188 263 V CA -1.043 61.352 62.300 0.158 0.000 1.058 263 V CB 1.855 33.763 31.823 0.142 0.000 1.110 263 V HN 0.541 nan 8.190 nan 0.000 0.453 264 I N 1.794 122.421 120.570 0.095 0.000 2.447 264 I HA 0.510 4.667 4.170 -0.021 0.000 0.287 264 I C -0.555 175.575 176.117 0.021 0.000 1.023 264 I CA -0.431 60.919 61.300 0.083 0.000 1.083 264 I CB 1.522 39.581 38.000 0.097 0.000 1.245 264 I HN 0.598 nan 8.210 nan 0.000 0.434 265 I N 6.437 127.024 120.570 0.028 0.000 2.353 265 I HA 0.196 4.353 4.170 -0.021 0.000 0.293 265 I C 1.177 177.329 176.117 0.059 0.000 0.992 265 I CA -0.252 61.023 61.300 -0.041 0.000 1.268 265 I CB 1.765 39.717 38.000 -0.081 0.000 1.387 265 I HN 0.489 nan 8.210 nan 0.000 0.478 266 V N 2.641 122.554 119.914 -0.002 0.000 3.645 266 V HA 0.424 4.531 4.120 -0.021 0.000 0.275 266 V C 0.467 176.596 176.094 0.058 0.000 1.356 266 V CA 0.033 62.380 62.300 0.079 0.000 1.051 266 V CB -0.014 31.827 31.823 0.030 0.000 0.828 266 V HN 0.862 nan 8.190 nan 0.000 0.441 267 R N -0.286 120.109 120.500 -0.175 0.000 2.634 267 R HA 0.663 4.990 4.340 -0.021 0.000 0.263 267 R C -2.561 173.442 176.300 -0.496 0.000 1.060 267 R CA -0.321 55.582 56.100 -0.328 0.000 0.898 267 R CB 2.630 32.630 30.300 -0.501 0.000 1.253 267 R HN 0.062 nan 8.270 nan 0.000 0.461 268 V N 2.626 122.222 119.914 -0.529 0.000 2.638 268 V HA 0.484 4.591 4.120 -0.021 0.000 0.306 268 V C -0.814 175.196 176.094 -0.139 0.000 1.052 268 V CA -0.737 61.353 62.300 -0.349 0.000 0.885 268 V CB 2.036 33.564 31.823 -0.491 0.000 0.999 268 V HN 0.781 nan 8.190 nan 0.000 0.424 269 E N 4.182 124.353 120.200 -0.047 0.000 2.266 269 E HA 0.618 4.955 4.350 -0.021 0.000 0.268 269 E C -1.521 175.072 176.600 -0.012 0.000 0.879 269 E CA -0.848 55.540 56.400 -0.020 0.000 0.762 269 E CB 2.637 32.352 29.700 0.025 0.000 1.199 269 E HN 0.389 nan 8.360 nan 0.000 0.422 270 I N 2.868 123.436 120.570 -0.005 0.000 2.382 270 I HA 0.213 4.370 4.170 -0.021 0.000 0.286 270 I C -0.063 176.072 176.117 0.031 0.000 1.002 270 I CA -0.828 60.482 61.300 0.017 0.000 1.135 270 I CB 0.792 38.797 38.000 0.009 0.000 1.288 270 I HN 0.579 nan 8.210 nan 0.000 0.448 271 N N 5.098 123.830 118.700 0.054 0.000 2.714 271 N HA -0.212 4.515 4.740 -0.021 0.000 0.252 271 N C 1.240 176.765 175.510 0.024 0.000 1.014 271 N CA 1.369 54.449 53.050 0.050 0.000 0.735 271 N CB -0.749 37.772 38.487 0.057 0.000 0.924 271 N HN 1.135 nan 8.380 nan 0.000 0.540 272 G N -1.380 107.429 108.800 0.014 0.000 2.212 272 G HA2 -0.381 3.567 3.960 -0.021 0.000 0.266 272 G HA3 -0.381 3.567 3.960 -0.021 0.000 0.266 272 G C -0.024 174.867 174.900 -0.015 0.000 0.978 272 G CA 0.816 45.916 45.100 -0.000 0.000 0.632 272 G HN 0.736 nan 8.290 nan 0.000 0.537 273 Q N 1.395 121.188 119.800 -0.012 0.000 2.322 273 Q HA 0.517 4.845 4.340 -0.021 0.000 0.256 273 Q C -0.095 175.885 176.000 -0.033 0.000 0.960 273 Q CA -0.501 55.289 55.803 -0.022 0.000 0.934 273 Q CB 0.925 29.654 28.738 -0.015 0.000 1.200 273 Q HN 0.263 nan 8.270 nan 0.000 0.435 274 D N 3.562 123.931 120.400 -0.052 0.000 2.458 274 D HA -0.060 4.568 4.640 -0.021 0.000 0.243 274 D C 0.509 176.794 176.300 -0.025 0.000 1.146 274 D CA 0.334 54.295 54.000 -0.065 0.000 0.877 274 D CB 0.818 41.565 40.800 -0.089 0.000 1.176 274 D HN 0.807 nan 8.370 nan 0.000 0.461 275 L N 3.102 124.329 121.223 0.006 0.000 2.376 275 L HA -0.052 4.275 4.340 -0.021 0.000 0.219 275 L C 1.231 178.129 176.870 0.046 0.000 1.133 275 L CA 0.399 55.267 54.840 0.046 0.000 0.816 275 L CB -0.415 41.715 42.059 0.118 0.000 0.933 275 L HN 0.624 nan 8.230 nan 0.000 0.449 276 K N 0.125 120.550 120.400 0.042 0.000 3.071 276 K HA -0.186 4.121 4.320 -0.021 0.000 0.265 276 K C -0.179 176.412 176.600 -0.014 0.000 1.060 276 K CA 0.579 56.869 56.287 0.006 0.000 0.767 276 K CB -1.361 31.128 32.500 -0.017 0.000 1.241 276 K HN 0.320 nan 8.250 nan 0.000 0.486 277 M N 0.330 119.922 119.600 -0.013 0.000 2.444 277 M HA 0.168 4.635 4.480 -0.021 0.000 0.319 277 M C 0.442 176.605 176.300 -0.229 0.000 1.183 277 M CA -0.786 54.412 55.300 -0.171 0.000 1.032 277 M CB 0.818 33.218 32.600 -0.333 0.000 1.569 277 M HN -0.001 nan 8.290 nan 0.000 0.468 278 D N 1.193 121.461 120.400 -0.220 0.000 2.487 278 D HA -0.009 4.618 4.640 -0.021 0.000 0.243 278 D C 0.991 177.110 176.300 -0.302 0.000 1.154 278 D CA -0.164 53.727 54.000 -0.182 0.000 0.876 278 D CB 1.002 41.721 40.800 -0.134 0.000 1.161 278 D HN 0.833 nan 8.370 nan 0.000 0.478 279 c N 3.787 122.284 118.600 -0.171 0.000 2.419 279 c HA 0.000 4.558 4.570 -0.021 0.000 0.283 279 c C 2.092 176.136 174.090 -0.076 0.000 1.373 279 c CA -0.151 56.109 56.329 -0.114 0.000 1.781 279 c CB -0.630 41.951 42.510 0.118 0.000 1.886 279 c HN 0.615 nan 8.230 nan 0.000 0.520 280 K N 1.051 121.426 120.400 -0.042 0.000 2.211 280 K HA -0.130 4.177 4.320 -0.021 0.000 0.204 280 K C 2.090 178.713 176.600 0.038 0.000 1.047 280 K CA 1.516 57.848 56.287 0.076 0.000 0.935 280 K CB -0.167 32.403 32.500 0.116 0.000 0.728 280 K HN 0.606 nan 8.250 nan 0.000 0.452 281 E N 0.104 120.202 120.200 -0.171 0.000 2.106 281 E HA -0.165 4.172 4.350 -0.021 0.000 0.192 281 E C 1.850 178.403 176.600 -0.078 0.000 0.984 281 E CA 1.200 57.476 56.400 -0.206 0.000 0.806 281 E CB -0.211 29.275 29.700 -0.357 0.000 0.750 281 E HN 0.424 nan 8.360 nan 0.000 0.458 282 Y N 1.068 121.394 120.300 0.044 0.000 2.421 282 Y HA -0.035 4.503 4.550 -0.021 0.000 0.292 282 Y C 1.278 177.203 175.900 0.041 0.000 1.136 282 Y CA 0.641 58.760 58.100 0.032 0.000 1.255 282 Y CB -0.135 38.329 38.460 0.007 0.000 0.991 282 Y HN 0.037 nan 8.280 nan 0.000 0.552 283 N N -1.026 117.788 118.700 0.190 0.000 2.480 283 N HA 0.000 4.727 4.740 -0.021 0.000 0.281 283 N C -1.156 174.414 175.510 0.100 0.000 1.381 283 N CA -0.099 53.041 53.050 0.151 0.000 0.903 283 N CB 0.193 38.791 38.487 0.184 0.000 1.274 283 N HN 0.203 nan 8.380 nan 0.000 0.505 284 Y N 2.665 122.864 120.300 -0.169 0.000 2.417 284 Y HA 0.202 4.740 4.550 -0.021 0.000 0.336 284 Y C 0.579 176.269 175.900 -0.351 0.000 0.961 284 Y CA -1.190 56.595 58.100 -0.526 0.000 1.215 284 Y CB 0.562 38.711 38.460 -0.518 0.000 1.120 284 Y HN 0.014 nan 8.280 nan 0.000 0.499 285 D N 4.309 124.326 120.400 -0.638 0.000 2.369 285 D HA 0.099 4.726 4.640 -0.021 0.000 0.211 285 D C -0.475 175.827 176.300 0.003 0.000 1.077 285 D CA 0.038 53.769 54.000 -0.449 0.000 0.842 285 D CB 0.294 40.924 40.800 -0.283 0.000 0.947 285 D HN 0.652 nan 8.370 nan 0.000 0.509 286 K N -1.795 118.593 120.400 -0.019 0.000 2.642 286 K HA 0.538 4.845 4.320 -0.021 0.000 0.290 286 K C -1.627 174.981 176.600 0.013 0.000 1.006 286 K CA -0.842 55.496 56.287 0.084 0.000 0.869 286 K CB 1.252 33.824 32.500 0.119 0.000 1.499 286 K HN -0.180 nan 8.250 nan 0.000 0.403 287 S N 0.939 116.669 115.700 0.050 0.000 2.521 287 S HA 0.703 5.160 4.470 -0.021 0.000 0.295 287 S C -0.624 173.987 174.600 0.017 0.000 1.098 287 S CA -0.856 57.356 58.200 0.020 0.000 0.999 287 S CB 0.722 63.954 63.200 0.052 0.000 1.034 287 S HN 0.601 nan 8.310 nan 0.000 0.483 288 I N -0.828 119.733 120.570 -0.015 0.000 2.969 288 I HA 0.807 4.964 4.170 -0.021 0.000 0.307 288 I C -1.460 174.714 176.117 0.096 0.000 1.149 288 I CA -1.231 60.087 61.300 0.029 0.000 1.008 288 I CB 1.907 39.844 38.000 -0.106 0.000 1.232 288 I HN 0.290 nan 8.210 nan 0.000 0.435 289 V N 2.695 122.730 119.914 0.201 0.000 2.370 289 V HA 0.456 4.563 4.120 -0.021 0.000 0.283 289 V C -1.000 175.256 176.094 0.269 0.000 1.023 289 V CA 0.018 62.454 62.300 0.227 0.000 0.857 289 V CB 0.997 32.945 31.823 0.209 0.000 0.985 289 V HN 0.754 nan 8.190 nan 0.000 0.443 290 D N 2.781 123.289 120.400 0.180 0.000 2.386 290 D HA 0.219 4.846 4.640 -0.021 0.000 0.247 290 D C 1.048 177.401 176.300 0.089 0.000 1.336 290 D CA -0.040 54.039 54.000 0.132 0.000 0.976 290 D CB 1.912 42.759 40.800 0.079 0.000 1.257 290 D HN 0.476 nan 8.370 nan 0.000 0.570 291 S N 1.300 117.035 115.700 0.058 0.000 2.474 291 S HA -0.011 4.446 4.470 -0.021 0.000 0.235 291 S C 1.759 176.371 174.600 0.021 0.000 0.997 291 S CA 0.678 58.893 58.200 0.025 0.000 0.949 291 S CB 0.030 63.199 63.200 -0.051 0.000 0.766 291 S HN 0.399 nan 8.310 nan 0.000 0.517 292 G N 0.353 109.150 108.800 -0.005 0.000 3.181 292 G HA2 0.335 4.282 3.960 -0.021 0.000 0.219 292 G HA3 0.335 4.282 3.960 -0.021 0.000 0.219 292 G C -0.042 174.857 174.900 -0.003 0.000 1.182 292 G CA -0.110 44.970 45.100 -0.034 0.000 0.791 292 G HN 0.463 nan 8.290 nan 0.000 0.537 293 T N -0.274 114.295 114.554 0.025 0.000 2.824 293 T HA 0.353 4.691 4.350 -0.021 0.000 0.282 293 T C 1.219 175.949 174.700 0.049 0.000 0.993 293 T CA -0.389 61.727 62.100 0.026 0.000 0.967 293 T CB 2.022 70.898 68.868 0.012 0.000 0.960 293 T HN -0.040 nan 8.240 nan 0.000 0.441 294 T N 3.038 117.620 114.554 0.046 0.000 2.701 294 T HA -0.008 4.329 4.350 -0.021 0.000 0.263 294 T C 1.089 175.817 174.700 0.047 0.000 1.040 294 T CA 1.006 63.142 62.100 0.060 0.000 1.147 294 T CB -0.067 68.830 68.868 0.048 0.000 0.865 294 T HN 0.400 nan 8.240 nan 0.000 0.426 295 N N 1.069 119.779 118.700 0.016 0.000 2.434 295 N HA 0.368 5.095 4.740 -0.021 0.000 0.266 295 N C -0.728 174.780 175.510 -0.003 0.000 1.223 295 N CA -0.760 52.285 53.050 -0.009 0.000 0.972 295 N CB 0.331 38.790 38.487 -0.046 0.000 1.207 295 N HN 0.089 nan 8.380 nan 0.000 0.525 296 L N 1.242 122.454 121.223 -0.018 0.000 2.369 296 L HA 0.241 4.568 4.340 -0.021 0.000 0.279 296 L C -0.175 176.679 176.870 -0.026 0.000 1.108 296 L CA 0.183 55.015 54.840 -0.013 0.000 0.852 296 L CB -0.173 41.875 42.059 -0.018 0.000 1.169 296 L HN 0.338 nan 8.230 nan 0.000 0.452 297 R N 6.231 126.718 120.500 -0.023 0.000 2.393 297 R HA 0.691 5.018 4.340 -0.021 0.000 0.310 297 R C -1.243 175.053 176.300 -0.007 0.000 0.968 297 R CA -0.761 55.315 56.100 -0.040 0.000 0.867 297 R CB 1.349 31.609 30.300 -0.067 0.000 1.124 297 R HN 0.610 nan 8.270 nan 0.000 0.450 298 L N 3.566 124.805 121.223 0.027 0.000 2.381 298 L HA 0.509 4.837 4.340 -0.021 0.000 0.268 298 L C -2.363 174.555 176.870 0.080 0.000 0.997 298 L CA -2.786 52.109 54.840 0.092 0.000 0.818 298 L CB 2.320 44.498 42.059 0.200 0.000 1.310 298 L HN 0.274 nan 8.230 nan 0.000 0.416 299 P HA -0.027 nan 4.420 nan 0.000 0.266 299 P C 0.292 177.679 177.300 0.145 0.000 1.193 299 P CA -0.082 63.071 63.100 0.087 0.000 0.770 299 P CB 0.698 32.486 31.700 0.146 0.000 0.836 300 K N 3.488 123.964 120.400 0.125 0.000 2.032 300 K HA -0.292 4.015 4.320 -0.021 0.000 0.218 300 K C 1.804 178.515 176.600 0.186 0.000 1.054 300 K CA 2.217 58.597 56.287 0.156 0.000 0.941 300 K CB -0.247 32.324 32.500 0.117 0.000 0.720 300 K HN 0.258 nan 8.250 nan 0.000 0.449 301 K N 0.107 120.586 120.400 0.131 0.000 2.097 301 K HA -0.119 4.188 4.320 -0.021 0.000 0.206 301 K C 1.868 178.521 176.600 0.090 0.000 1.049 301 K CA 1.508 57.841 56.287 0.078 0.000 0.933 301 K CB 0.110 32.617 32.500 0.011 0.000 0.717 301 K HN 0.079 nan 8.250 nan 0.000 0.442 302 V N 0.770 120.762 119.914 0.131 0.000 2.407 302 V HA -0.174 3.933 4.120 -0.021 0.000 0.245 302 V C 1.942 178.131 176.094 0.158 0.000 1.041 302 V CA 1.583 63.978 62.300 0.158 0.000 1.040 302 V CB -0.598 31.362 31.823 0.228 0.000 0.671 302 V HN 0.326 nan 8.190 nan 0.000 0.455 303 F N 1.461 121.445 119.950 0.056 0.000 2.126 303 F HA -0.219 4.295 4.527 -0.022 0.000 0.299 303 F C 2.393 178.225 175.800 0.053 0.000 1.096 303 F CA 2.190 60.221 58.000 0.053 0.000 1.255 303 F CB -0.040 38.991 39.000 0.052 0.000 0.997 303 F HN 0.192 nan 8.300 nan 0.000 0.479 304 E N 0.277 120.496 120.200 0.032 0.000 2.072 304 E HA -0.181 4.156 4.350 -0.021 0.000 0.191 304 E C 2.379 178.893 176.600 -0.143 0.000 0.985 304 E CA 0.959 57.305 56.400 -0.089 0.000 0.801 304 E CB -0.428 29.297 29.700 0.042 0.000 0.750 304 E HN 0.518 nan 8.360 nan 0.000 0.452 305 A N 1.494 124.273 122.820 -0.067 0.000 1.933 305 A HA -0.117 4.190 4.320 -0.021 0.000 0.218 305 A C 2.362 179.888 177.584 -0.095 0.000 1.175 305 A CA 1.673 53.673 52.037 -0.061 0.000 0.628 305 A CB -0.586 18.410 19.000 -0.007 0.000 0.814 305 A HN 0.292 nan 8.150 nan 0.000 0.444 306 A N -0.592 122.161 122.820 -0.112 0.000 1.855 306 A HA 0.013 4.320 4.320 -0.021 0.000 0.215 306 A C 2.229 179.700 177.584 -0.188 0.000 1.191 306 A CA 1.720 53.684 52.037 -0.123 0.000 0.613 306 A CB -1.029 17.913 19.000 -0.096 0.000 0.829 306 A HN 0.379 nan 8.150 nan 0.000 0.442 307 V N 0.524 120.229 119.914 -0.348 0.000 2.332 307 V HA -0.305 3.802 4.120 -0.021 0.000 0.248 307 V C 2.566 178.414 176.094 -0.410 0.000 1.055 307 V CA 2.466 64.520 62.300 -0.409 0.000 1.038 307 V CB -0.693 30.773 31.823 -0.595 0.000 0.651 307 V HN 0.699 nan 8.190 nan 0.000 0.450 308 K N -0.183 120.032 120.400 -0.308 0.000 2.044 308 K HA -0.260 4.048 4.320 -0.021 0.000 0.210 308 K C 2.488 178.967 176.600 -0.202 0.000 1.049 308 K CA 2.101 58.241 56.287 -0.245 0.000 0.927 308 K CB -0.368 32.036 32.500 -0.159 0.000 0.713 308 K HN 0.414 nan 8.250 nan 0.000 0.443 309 S N 0.346 115.958 115.700 -0.147 0.000 2.368 309 S HA -0.071 4.386 4.470 -0.021 0.000 0.224 309 S C 1.925 176.487 174.600 -0.064 0.000 1.029 309 S CA 1.147 59.296 58.200 -0.086 0.000 0.988 309 S CB -0.231 62.937 63.200 -0.053 0.000 0.838 309 S HN 0.353 nan 8.310 nan 0.000 0.462 310 I N 1.128 121.654 120.570 -0.072 0.000 2.226 310 I HA -0.180 3.977 4.170 -0.021 0.000 0.245 310 I C 2.566 178.672 176.117 -0.019 0.000 1.100 310 I CA 1.166 62.494 61.300 0.047 0.000 1.374 310 I CB -0.336 37.763 38.000 0.164 0.000 1.057 310 I HN 0.255 nan 8.210 nan 0.000 0.413 311 K N 1.108 121.293 120.400 -0.357 0.000 2.009 311 K HA -0.195 4.112 4.320 -0.021 0.000 0.210 311 K C 2.332 178.868 176.600 -0.107 0.000 1.049 311 K CA 1.738 57.793 56.287 -0.387 0.000 0.929 311 K CB -0.369 31.774 32.500 -0.594 0.000 0.714 311 K HN 0.317 nan 8.250 nan 0.000 0.440 312 A N 1.525 124.279 122.820 -0.110 0.000 1.908 312 A HA -0.179 4.128 4.320 -0.021 0.000 0.218 312 A C 2.386 179.959 177.584 -0.019 0.000 1.181 312 A CA 2.070 54.072 52.037 -0.058 0.000 0.627 312 A CB -0.795 18.168 19.000 -0.060 0.000 0.818 312 A HN 0.381 nan 8.150 nan 0.000 0.445 313 A N 0.002 122.827 122.820 0.008 0.000 1.933 313 A HA -0.041 4.266 4.320 -0.021 0.000 0.218 313 A C 2.167 179.764 177.584 0.022 0.000 1.175 313 A CA 2.081 54.138 52.037 0.034 0.000 0.628 313 A CB -0.703 18.348 19.000 0.085 0.000 0.814 313 A HN 1.103 nan 8.150 nan 0.000 0.444 314 S N -0.175 115.549 115.700 0.041 0.000 2.583 314 S HA 0.129 4.586 4.470 -0.021 0.000 0.239 314 S C 1.396 176.000 174.600 0.007 0.000 0.966 314 S CA 0.596 58.782 58.200 -0.023 0.000 0.973 314 S CB -0.371 62.796 63.200 -0.055 0.000 0.794 314 S HN 0.750 nan 8.310 nan 0.000 0.463 315 S N 2.445 118.141 115.700 -0.005 0.000 2.387 315 S HA -0.252 4.205 4.470 -0.021 0.000 0.230 315 S C 2.143 176.708 174.600 -0.058 0.000 1.035 315 S CA 1.887 60.073 58.200 -0.023 0.000 1.014 315 S CB -1.911 61.271 63.200 -0.031 0.000 0.836 315 S HN 0.832 nan 8.310 nan 0.000 0.466 316 T N -0.476 114.039 114.554 -0.065 0.000 2.822 316 T HA -0.138 4.199 4.350 -0.021 0.000 0.270 316 T C 0.584 175.216 174.700 -0.114 0.000 1.064 316 T CA 1.533 63.588 62.100 -0.076 0.000 1.131 316 T CB -0.512 68.317 68.868 -0.066 0.000 0.858 316 T HN 0.670 nan 8.240 nan 0.000 0.483 317 E N 0.235 120.334 120.200 -0.168 0.000 2.216 317 E HA 0.470 4.807 4.350 -0.021 0.000 0.260 317 E C -1.255 174.997 176.600 -0.581 0.000 0.880 317 E CA -0.675 55.523 56.400 -0.336 0.000 0.765 317 E CB 1.187 30.715 29.700 -0.287 0.000 1.174 317 E HN 0.271 nan 8.360 nan 0.000 0.417 318 K N 3.216 123.311 120.400 -0.507 0.000 2.156 318 K HA 0.438 4.745 4.320 -0.021 0.000 0.271 318 K C -1.078 175.195 176.600 -0.545 0.000 0.995 318 K CA -0.358 55.716 56.287 -0.356 0.000 0.890 318 K CB 0.832 33.261 32.500 -0.117 0.000 1.073 318 K HN 0.289 nan 8.250 nan 0.000 0.454 319 F N 2.085 122.151 119.950 0.193 0.000 2.598 319 F HA 0.434 4.950 4.527 -0.020 0.000 0.327 319 F C -1.859 174.050 175.800 0.182 0.000 1.057 319 F CA -2.640 55.387 58.000 0.045 0.000 0.957 319 F CB 0.697 39.534 39.000 -0.270 0.000 1.278 319 F HN 0.341 nan 8.300 nan 0.000 0.484 320 P HA 0.102 nan 4.420 nan 0.000 0.271 320 P C 0.169 177.692 177.300 0.372 0.000 1.216 320 P CA -0.186 63.064 63.100 0.249 0.000 0.776 320 P CB 0.564 32.355 31.700 0.151 0.000 0.881 321 D N 1.695 122.316 120.400 0.368 0.000 2.311 321 D HA -0.128 4.499 4.640 -0.021 0.000 0.212 321 D C 1.744 178.243 176.300 0.331 0.000 0.972 321 D CA 1.260 55.523 54.000 0.439 0.000 0.887 321 D CB -0.954 40.014 40.800 0.280 0.000 0.915 321 D HN 0.529 nan 8.370 nan 0.000 0.497 322 G N 0.104 109.046 108.800 0.237 0.000 2.443 322 G HA2 -0.218 3.729 3.960 -0.021 0.000 0.219 322 G HA3 -0.218 3.729 3.960 -0.021 0.000 0.219 322 G C 1.266 176.268 174.900 0.170 0.000 1.131 322 G CA 0.443 45.650 45.100 0.178 0.000 0.775 322 G HN 0.352 nan 8.290 nan 0.000 0.547 323 F N 0.150 120.089 119.950 -0.018 0.000 2.187 323 F HA 0.100 4.613 4.527 -0.023 0.000 0.295 323 F C 2.153 177.845 175.800 -0.180 0.000 1.091 323 F CA 0.724 58.615 58.000 -0.182 0.000 1.308 323 F CB -0.273 38.469 39.000 -0.429 0.000 1.030 323 F HN 0.183 nan 8.300 nan 0.000 0.487 324 W N 0.734 121.900 121.300 -0.223 0.000 2.465 324 W HA -0.016 4.633 4.660 -0.020 0.000 0.268 324 W C 1.730 178.305 176.519 0.093 0.000 1.242 324 W CA 0.490 57.605 57.345 -0.384 0.000 1.248 324 W CB -0.455 28.899 29.460 -0.176 0.000 1.118 324 W HN 0.008 nan 8.180 nan 0.000 0.587 325 L N 0.301 121.704 121.223 0.299 0.000 2.591 325 L HA 0.262 4.589 4.340 -0.021 0.000 0.228 325 L C 1.898 178.887 176.870 0.198 0.000 1.133 325 L CA 0.680 55.694 54.840 0.290 0.000 0.880 325 L CB -0.780 41.405 42.059 0.211 0.000 1.033 325 L HN 0.251 nan 8.230 nan 0.000 0.450 326 G N -0.245 108.651 108.800 0.161 0.000 2.162 326 G HA2 -0.280 3.667 3.960 -0.021 0.000 0.260 326 G HA3 -0.280 3.667 3.960 -0.021 0.000 0.260 326 G C 0.784 175.727 174.900 0.072 0.000 0.976 326 G CA 0.616 45.776 45.100 0.100 0.000 0.655 326 G HN 0.465 nan 8.290 nan 0.000 0.533 327 E N -0.092 120.157 120.200 0.081 0.000 2.022 327 E HA 0.038 4.376 4.350 -0.021 0.000 0.190 327 E C 1.353 178.001 176.600 0.079 0.000 0.973 327 E CA 0.738 57.184 56.400 0.076 0.000 0.816 327 E CB 0.031 29.780 29.700 0.082 0.000 0.781 327 E HN 0.707 nan 8.360 nan 0.000 0.456 328 Q N 0.725 120.587 119.800 0.102 0.000 2.180 328 Q HA 0.404 4.731 4.340 -0.021 0.000 0.241 328 Q C -0.705 175.385 176.000 0.150 0.000 0.970 328 Q CA -0.734 55.131 55.803 0.103 0.000 0.919 328 Q CB 1.114 29.908 28.738 0.094 0.000 1.222 328 Q HN 0.057 nan 8.270 nan 0.000 0.482 329 L N -1.634 119.645 121.223 0.093 0.000 2.325 329 L HA 0.740 5.067 4.340 -0.021 0.000 0.278 329 L C -0.542 176.310 176.870 -0.031 0.000 1.023 329 L CA -0.852 54.041 54.840 0.088 0.000 0.811 329 L CB 0.870 42.947 42.059 0.030 0.000 1.249 329 L HN 0.354 nan 8.230 nan 0.000 0.431 330 V N 2.376 122.216 119.914 -0.123 0.000 2.532 330 V HA 0.644 4.751 4.120 -0.021 0.000 0.295 330 V C -0.645 175.186 176.094 -0.438 0.000 1.041 330 V CA -0.143 61.885 62.300 -0.452 0.000 0.926 330 V CB 1.401 32.668 31.823 -0.926 0.000 0.992 330 V HN 1.050 nan 8.190 nan 0.000 0.457 331 c N 6.662 124.897 118.600 -0.608 0.000 2.498 331 c HA 0.677 5.234 4.570 -0.021 0.000 0.316 331 c C -0.812 172.941 174.090 -0.563 0.000 1.209 331 c CA -1.042 55.048 56.329 -0.399 0.000 1.518 331 c CB 1.095 43.473 42.510 -0.219 0.000 2.147 331 c HN 0.923 nan 8.230 nan 0.000 0.483 332 W N 1.672 122.975 121.300 0.004 0.000 2.819 332 W HA 0.354 4.999 4.660 -0.024 0.000 0.337 332 W C -0.194 176.318 176.519 -0.011 0.000 1.077 332 W CA -0.565 56.779 57.345 -0.001 0.000 1.226 332 W CB 1.153 30.610 29.460 -0.005 0.000 1.419 332 W HN 0.487 nan 8.180 nan 0.000 0.502 333 Q N 1.147 121.059 119.800 0.186 0.000 2.364 333 Q HA 0.211 4.539 4.340 -0.021 0.000 0.267 333 Q C 0.346 176.417 176.000 0.119 0.000 0.999 333 Q CA 0.172 56.040 55.803 0.109 0.000 0.886 333 Q CB 1.229 30.007 28.738 0.067 0.000 1.243 333 Q HN 0.526 nan 8.270 nan 0.000 0.415 334 A N 1.998 124.869 122.820 0.084 0.000 2.570 334 A HA 0.112 4.419 4.320 -0.021 0.000 0.274 334 A C 1.230 178.866 177.584 0.088 0.000 0.943 334 A CA 1.340 53.426 52.037 0.082 0.000 0.983 334 A CB -1.012 18.021 19.000 0.055 0.000 0.802 334 A HN 1.174 nan 8.150 nan 0.000 0.456 335 G N 1.632 110.494 108.800 0.104 0.000 2.176 335 G HA2 -0.208 3.739 3.960 -0.021 0.000 0.253 335 G HA3 -0.208 3.739 3.960 -0.021 0.000 0.253 335 G C 0.823 175.751 174.900 0.047 0.000 0.979 335 G CA 1.058 46.211 45.100 0.088 0.000 0.641 335 G HN 2.222 nan 8.290 nan 0.000 0.530 336 T N -1.960 112.613 114.554 0.031 0.000 3.054 336 T HA 0.353 4.690 4.350 -0.021 0.000 0.255 336 T C 0.993 175.518 174.700 -0.292 0.000 1.035 336 T CA 0.910 62.990 62.100 -0.032 0.000 0.941 336 T CB 0.319 69.231 68.868 0.074 0.000 1.026 336 T HN 0.409 nan 8.240 nan 0.000 0.533 337 T N 5.961 120.234 114.554 -0.470 0.000 2.800 337 T HA 0.128 4.465 4.350 -0.021 0.000 0.283 337 T C -2.199 171.788 174.700 -1.188 0.000 0.999 337 T CA -0.420 60.912 62.100 -1.279 0.000 1.176 337 T CB 0.466 68.462 68.868 -1.453 0.000 0.973 337 T HN 0.276 nan 8.240 nan 0.000 0.519 338 P HA 0.143 nan 4.420 nan 0.000 0.231 338 P C 0.156 177.275 177.300 -0.301 0.000 1.811 338 P CA -0.457 62.330 63.100 -0.522 0.000 1.051 338 P CB -0.156 31.335 31.700 -0.348 0.000 1.951 339 W N 1.435 122.662 121.300 -0.123 0.000 2.342 339 W HA -0.177 4.470 4.660 -0.022 0.000 0.297 339 W C 1.807 178.387 176.519 0.102 0.000 1.213 339 W CA 0.477 57.821 57.345 -0.002 0.000 1.251 339 W CB -1.156 28.255 29.460 -0.081 0.000 1.136 339 W HN 0.193 nan 8.180 nan 0.000 0.526 340 N N 0.451 119.300 118.700 0.250 0.000 2.519 340 N HA -0.112 4.615 4.740 -0.021 0.000 0.186 340 N C 1.374 176.939 175.510 0.092 0.000 1.062 340 N CA 1.171 54.316 53.050 0.158 0.000 0.910 340 N CB -0.562 37.980 38.487 0.090 0.000 0.958 340 N HN 0.286 nan 8.380 nan 0.000 0.445 341 I N -0.620 119.975 120.570 0.042 0.000 2.716 341 I HA -0.045 4.112 4.170 -0.021 0.000 0.259 341 I C -0.041 176.008 176.117 -0.113 0.000 1.172 341 I CA 0.307 61.547 61.300 -0.099 0.000 1.478 341 I CB -0.040 37.812 38.000 -0.247 0.000 1.104 341 I HN -0.123 nan 8.210 nan 0.000 0.439 342 F N 2.937 123.004 119.950 0.194 0.000 2.394 342 F HA 0.330 4.846 4.527 -0.018 0.000 0.340 342 F C -1.863 174.099 175.800 0.269 0.000 1.105 342 F CA -2.678 55.496 58.000 0.291 0.000 1.124 342 F CB 0.159 39.350 39.000 0.318 0.000 1.145 342 F HN -0.199 nan 8.300 nan 0.000 0.505 343 P HA 0.219 nan 4.420 nan 0.000 0.276 343 P C -0.787 176.733 177.300 0.367 0.000 1.252 343 P CA -0.318 62.971 63.100 0.316 0.000 0.802 343 P CB 1.623 33.464 31.700 0.236 0.000 1.035 344 V N -0.756 119.300 119.914 0.237 0.000 2.904 344 V HA 0.488 4.595 4.120 -0.021 0.000 0.305 344 V C 0.138 176.335 176.094 0.172 0.000 1.067 344 V CA -0.548 61.883 62.300 0.219 0.000 1.044 344 V CB 0.322 32.222 31.823 0.128 0.000 1.050 344 V HN 0.299 nan 8.190 nan 0.000 0.475 345 I N 2.467 123.131 120.570 0.156 0.000 2.465 345 I HA 0.462 4.619 4.170 -0.021 0.000 0.291 345 I C -0.111 176.011 176.117 0.009 0.000 1.014 345 I CA -0.198 61.136 61.300 0.057 0.000 1.093 345 I CB 2.084 40.093 38.000 0.014 0.000 1.267 345 I HN 0.687 nan 8.210 nan 0.000 0.431 346 S N 6.930 122.602 115.700 -0.046 0.000 2.498 346 S HA 0.579 5.036 4.470 -0.021 0.000 0.317 346 S C -0.417 174.079 174.600 -0.173 0.000 1.090 346 S CA -0.590 57.523 58.200 -0.144 0.000 1.089 346 S CB 0.993 64.090 63.200 -0.172 0.000 0.997 346 S HN 0.342 nan 8.310 nan 0.000 0.470 347 L N 4.011 125.064 121.223 -0.283 0.000 2.272 347 L HA 0.471 4.799 4.340 -0.021 0.000 0.289 347 L C -1.152 175.452 176.870 -0.443 0.000 1.032 347 L CA -0.739 53.914 54.840 -0.311 0.000 0.810 347 L CB 0.421 42.280 42.059 -0.333 0.000 1.205 347 L HN 0.592 nan 8.230 nan 0.000 0.422 348 Y N 3.985 124.011 120.300 -0.457 0.000 2.326 348 Y HA 0.476 5.014 4.550 -0.020 0.000 0.337 348 Y C 0.140 175.734 175.900 -0.511 0.000 1.023 348 Y CA -0.380 57.431 58.100 -0.483 0.000 1.143 348 Y CB 1.107 39.352 38.460 -0.357 0.000 1.183 348 Y HN 0.378 nan 8.280 nan 0.000 0.485 349 L N 4.183 125.015 121.223 -0.652 0.000 2.331 349 L HA 0.472 4.799 4.340 -0.021 0.000 0.275 349 L C 0.176 176.836 176.870 -0.351 0.000 1.022 349 L CA -1.038 53.456 54.840 -0.577 0.000 0.812 349 L CB 1.593 43.109 42.059 -0.904 0.000 1.257 349 L HN 0.619 nan 8.230 nan 0.000 0.435 350 M N 1.536 121.077 119.600 -0.099 0.000 2.251 350 M HA 0.148 4.615 4.480 -0.021 0.000 0.343 350 M C 0.522 176.919 176.300 0.161 0.000 1.245 350 M CA 0.302 55.627 55.300 0.042 0.000 1.061 350 M CB 0.606 33.252 32.600 0.078 0.000 1.723 350 M HN 0.711 nan 8.290 nan 0.000 0.449 351 G N 3.418 112.355 108.800 0.227 0.000 2.562 351 G HA2 0.169 4.116 3.960 -0.021 0.000 0.275 351 G HA3 0.169 4.116 3.960 -0.021 0.000 0.275 351 G C 0.130 175.194 174.900 0.274 0.000 1.196 351 G CA -0.486 44.834 45.100 0.367 0.000 0.908 351 G HN 0.937 nan 8.290 nan 0.000 0.524 352 E N -1.339 119.028 120.200 0.279 0.000 2.204 352 E HA -0.062 4.275 4.350 -0.021 0.000 0.195 352 E C 0.466 177.146 176.600 0.134 0.000 0.990 352 E CA 0.452 56.957 56.400 0.176 0.000 0.821 352 E CB 0.110 29.890 29.700 0.133 0.000 0.750 352 E HN 0.103 nan 8.360 nan 0.000 0.477 353 V N 1.472 121.478 119.914 0.154 0.000 2.394 353 V HA 0.003 4.110 4.120 -0.021 0.000 0.282 353 V C 1.219 177.381 176.094 0.113 0.000 1.031 353 V CA -0.170 62.200 62.300 0.117 0.000 0.881 353 V CB 1.590 33.483 31.823 0.117 0.000 0.982 353 V HN 0.139 nan 8.190 nan 0.000 0.451 354 T N 3.866 118.471 114.554 0.085 0.000 2.564 354 T HA -0.234 4.103 4.350 -0.021 0.000 0.264 354 T C 1.294 176.041 174.700 0.078 0.000 1.100 354 T CA 2.653 64.798 62.100 0.075 0.000 1.171 354 T CB -0.308 68.593 68.868 0.055 0.000 0.863 354 T HN 0.914 nan 8.240 nan 0.000 0.430 355 N N 1.775 120.519 118.700 0.074 0.000 2.346 355 N HA 0.098 4.825 4.740 -0.021 0.000 0.225 355 N C -0.094 175.467 175.510 0.086 0.000 1.144 355 N CA -0.062 53.029 53.050 0.069 0.000 0.837 355 N CB -0.052 38.468 38.487 0.054 0.000 1.069 355 N HN 0.532 nan 8.380 nan 0.000 0.487 356 Q N -0.138 119.729 119.800 0.113 0.000 2.387 356 Q HA 0.617 4.945 4.340 -0.021 0.000 0.273 356 Q C -0.742 175.356 176.000 0.162 0.000 1.089 356 Q CA -0.863 55.025 55.803 0.142 0.000 0.824 356 Q CB 2.196 31.044 28.738 0.183 0.000 1.367 356 Q HN 0.383 nan 8.270 nan 0.000 0.443 357 S N 0.337 116.139 115.700 0.170 0.000 2.661 357 S HA 0.861 5.318 4.470 -0.021 0.000 0.285 357 S C -1.088 173.610 174.600 0.162 0.000 1.138 357 S CA -0.809 57.484 58.200 0.155 0.000 0.855 357 S CB 1.201 64.484 63.200 0.138 0.000 1.136 357 S HN 0.577 nan 8.310 nan 0.000 0.484 358 F N -1.091 118.813 119.950 -0.076 0.000 2.629 358 F HA 0.874 5.387 4.527 -0.023 0.000 0.316 358 F C -0.623 174.942 175.800 -0.391 0.000 1.081 358 F CA -1.262 56.540 58.000 -0.329 0.000 0.954 358 F CB 1.473 40.020 39.000 -0.755 0.000 1.337 358 F HN 0.934 nan 8.300 nan 0.000 0.474 359 R N 2.563 122.790 120.500 -0.454 0.000 2.711 359 R HA 0.836 5.163 4.340 -0.021 0.000 0.284 359 R C -1.331 174.687 176.300 -0.471 0.000 0.968 359 R CA -0.907 54.680 56.100 -0.855 0.000 0.924 359 R CB 2.330 31.695 30.300 -1.557 0.000 1.162 359 R HN 0.988 nan 8.270 nan 0.000 0.465 360 I N -0.720 119.519 120.570 -0.552 0.000 2.404 360 I HA 0.479 4.637 4.170 -0.021 0.000 0.293 360 I C -1.053 174.934 176.117 -0.216 0.000 0.992 360 I CA -0.710 60.314 61.300 -0.460 0.000 1.149 360 I CB 2.452 39.877 38.000 -0.958 0.000 1.315 360 I HN 0.495 nan 8.210 nan 0.000 0.446 361 T N 7.777 122.362 114.554 0.051 0.000 2.786 361 T HA 0.612 4.949 4.350 -0.021 0.000 0.283 361 T C -0.168 174.673 174.700 0.235 0.000 0.992 361 T CA -0.406 61.745 62.100 0.084 0.000 0.954 361 T CB 1.251 70.133 68.868 0.023 0.000 0.934 361 T HN 0.655 nan 8.240 nan 0.000 0.440 362 I N 1.323 122.008 120.570 0.191 0.000 2.562 362 I HA 0.689 4.846 4.170 -0.021 0.000 0.301 362 I C -0.803 175.398 176.117 0.141 0.000 1.003 362 I CA -1.256 60.139 61.300 0.159 0.000 1.127 362 I CB 1.224 39.348 38.000 0.207 0.000 1.304 362 I HN 0.418 nan 8.210 nan 0.000 0.446 363 L N 4.666 125.897 121.223 0.014 0.000 2.416 363 L HA 0.471 4.798 4.340 -0.021 0.000 0.262 363 L C -1.571 175.144 176.870 -0.259 0.000 1.093 363 L CA -1.704 53.103 54.840 -0.056 0.000 0.801 363 L CB 0.695 42.654 42.059 -0.167 0.000 1.191 363 L HN 0.409 nan 8.230 nan 0.000 0.459 364 P HA -0.163 nan 4.420 nan 0.000 0.219 364 P C 1.030 177.923 177.300 -0.679 0.000 1.146 364 P CA 1.036 63.564 63.100 -0.952 0.000 0.808 364 P CB 0.195 31.751 31.700 -0.239 0.000 0.779 365 Q N -0.754 118.646 119.800 -0.667 0.000 2.291 365 Q HA -0.159 4.168 4.340 -0.021 0.000 0.206 365 Q C 2.143 177.910 176.000 -0.389 0.000 0.976 365 Q CA 1.396 56.727 55.803 -0.787 0.000 0.875 365 Q CB -0.544 27.647 28.738 -0.912 0.000 0.927 365 Q HN 0.456 nan 8.270 nan 0.000 0.450 366 Q N -1.389 118.225 119.800 -0.311 0.000 2.165 366 Q HA -0.063 4.264 4.340 -0.021 0.000 0.197 366 Q C 1.190 177.166 176.000 -0.041 0.000 0.952 366 Q CA 1.036 56.757 55.803 -0.137 0.000 0.848 366 Q CB 0.108 28.798 28.738 -0.080 0.000 0.931 366 Q HN 0.672 nan 8.270 nan 0.000 0.470 367 Y N -1.095 119.186 120.300 -0.031 0.000 2.466 367 Y HA 0.366 4.903 4.550 -0.021 0.000 0.272 367 Y C 0.085 175.969 175.900 -0.026 0.000 1.169 367 Y CA -0.265 57.805 58.100 -0.050 0.000 1.285 367 Y CB 0.009 38.430 38.460 -0.064 0.000 1.078 367 Y HN -0.174 nan 8.280 nan 0.000 0.523 368 L N 4.492 125.669 121.223 -0.077 0.000 2.283 368 L HA 0.469 4.796 4.340 -0.021 0.000 0.281 368 L C -0.276 176.700 176.870 0.176 0.000 1.033 368 L CA -0.898 53.977 54.840 0.059 0.000 0.848 368 L CB 1.034 43.002 42.059 -0.150 0.000 1.226 368 L HN 0.209 nan 8.230 nan 0.000 0.429 369 R N 3.711 124.349 120.500 0.229 0.000 2.368 369 R HA 0.595 4.922 4.340 -0.021 0.000 0.302 369 R C -2.729 173.753 176.300 0.303 0.000 1.002 369 R CA -1.789 54.451 56.100 0.233 0.000 0.929 369 R CB 0.942 31.319 30.300 0.128 0.000 1.073 369 R HN 0.181 nan 8.270 nan 0.000 0.464 370 P HA -0.000 nan 4.420 nan 0.000 0.271 370 P C -0.298 177.014 177.300 0.021 0.000 1.216 370 P CA -0.349 62.809 63.100 0.096 0.000 0.776 370 P CB 1.338 33.090 31.700 0.086 0.000 0.881 381 c N 2.146 120.478 118.600 -0.448 0.000 2.411 381 c HA 0.774 5.331 4.570 -0.021 0.000 0.330 381 c C -0.598 173.153 174.090 -0.565 0.000 1.224 381 c CA -0.565 55.541 56.329 -0.371 0.000 1.770 381 c CB 0.096 42.501 42.510 -0.175 0.000 2.297 381 c HN 0.471 nan 8.230 nan 0.000 0.507 382 Y N 0.368 120.721 120.300 0.089 0.000 2.553 382 Y HA 0.554 5.089 4.550 -0.024 0.000 0.347 382 Y C 0.101 176.096 175.900 0.158 0.000 1.019 382 Y CA -0.946 57.234 58.100 0.133 0.000 1.032 382 Y CB 1.270 39.837 38.460 0.178 0.000 1.284 382 Y HN 0.450 nan 8.280 nan 0.000 0.466 383 K N 1.336 121.926 120.400 0.316 0.000 2.203 383 K HA 0.370 4.677 4.320 -0.021 0.000 0.251 383 K C -1.410 175.333 176.600 0.237 0.000 0.944 383 K CA -0.994 55.444 56.287 0.252 0.000 0.829 383 K CB 1.902 34.485 32.500 0.139 0.000 1.125 383 K HN 0.508 nan 8.250 nan 0.000 0.430 384 F N 2.018 121.872 119.950 -0.159 0.000 2.533 384 F HA 0.102 4.617 4.527 -0.021 0.000 0.378 384 F C 0.577 176.349 175.800 -0.047 0.000 1.070 384 F CA -0.534 57.299 58.000 -0.279 0.000 1.172 384 F CB 0.359 38.855 39.000 -0.839 0.000 1.085 384 F HN 0.644 nan 8.300 nan 0.000 0.552 385 A N 7.721 130.399 122.820 -0.236 0.000 2.532 385 A HA 0.374 4.681 4.320 -0.021 0.000 0.273 385 A C 0.195 177.588 177.584 -0.318 0.000 1.342 385 A CA -0.196 51.733 52.037 -0.181 0.000 0.929 385 A CB -1.051 17.934 19.000 -0.025 0.000 1.051 385 A HN 0.607 nan 8.150 nan 0.000 0.521 386 I N 1.248 121.383 120.570 -0.725 0.000 2.406 386 I HA 0.411 4.568 4.170 -0.021 0.000 0.290 386 I C 0.010 176.069 176.117 -0.097 0.000 0.999 386 I CA -0.352 60.670 61.300 -0.465 0.000 1.124 386 I CB 2.134 39.744 38.000 -0.650 0.000 1.289 386 I HN 0.290 nan 8.210 nan 0.000 0.441 387 S N 4.395 120.073 115.700 -0.037 0.000 2.618 387 S HA 0.462 4.919 4.470 -0.021 0.000 0.277 387 S C -0.967 173.295 174.600 -0.564 0.000 1.138 387 S CA -0.919 57.119 58.200 -0.271 0.000 0.844 387 S CB 2.035 65.127 63.200 -0.180 0.000 1.127 387 S HN 0.644 nan 8.310 nan 0.000 0.474 388 Q N 0.491 119.714 119.800 -0.961 0.000 2.299 388 Q HA 0.595 4.922 4.340 -0.021 0.000 0.246 388 Q C -0.726 175.092 176.000 -0.304 0.000 0.935 388 Q CA -0.280 55.086 55.803 -0.728 0.000 0.887 388 Q CB 1.126 29.415 28.738 -0.748 0.000 1.223 388 Q HN 0.768 nan 8.270 nan 0.000 0.439 389 S N 1.144 116.738 115.700 -0.177 0.000 2.548 389 S HA 0.430 4.887 4.470 -0.021 0.000 0.286 389 S C -0.560 173.977 174.600 -0.104 0.000 1.098 389 S CA -0.636 57.490 58.200 -0.123 0.000 0.930 389 S CB 1.787 64.924 63.200 -0.105 0.000 1.070 389 S HN 0.640 nan 8.310 nan 0.000 0.480 390 S N 1.636 117.272 115.700 -0.107 0.000 2.559 390 S HA 0.116 4.573 4.470 -0.021 0.000 0.226 390 S C 0.874 175.371 174.600 -0.171 0.000 1.000 390 S CA 0.229 58.357 58.200 -0.120 0.000 0.948 390 S CB 0.468 63.622 63.200 -0.077 0.000 0.870 390 S HN 0.891 nan 8.310 nan 0.000 0.497 391 T N -0.772 113.683 114.554 -0.165 0.000 3.252 391 T HA 0.595 4.932 4.350 -0.021 0.000 0.286 391 T C 0.738 175.309 174.700 -0.214 0.000 1.013 391 T CA 0.063 62.051 62.100 -0.186 0.000 0.914 391 T CB 0.319 69.093 68.868 -0.156 0.000 1.131 391 T HN 0.508 nan 8.240 nan 0.000 0.529 392 G N 1.078 109.751 108.800 -0.212 0.000 2.631 392 G HA2 -0.033 3.914 3.960 -0.021 0.000 0.504 392 G HA3 -0.033 3.914 3.960 -0.021 0.000 0.504 392 G C -0.463 174.375 174.900 -0.102 0.000 1.306 392 G CA -0.673 44.325 45.100 -0.169 0.000 0.897 392 G HN 0.465 nan 8.290 nan 0.000 0.520 393 T N 0.102 114.625 114.554 -0.052 0.000 2.901 393 T HA 0.468 4.805 4.350 -0.021 0.000 0.301 393 T C 0.407 175.077 174.700 -0.049 0.000 1.012 393 T CA 0.225 62.311 62.100 -0.023 0.000 1.135 393 T CB 1.252 70.129 68.868 0.015 0.000 0.936 393 T HN 1.142 nan 8.240 nan 0.000 0.539 394 V N 5.274 125.164 119.914 -0.040 0.000 2.376 394 V HA 0.295 4.402 4.120 -0.021 0.000 0.287 394 V C 0.053 176.150 176.094 0.005 0.000 1.015 394 V CA -0.698 61.582 62.300 -0.033 0.000 0.834 394 V CB 1.249 33.041 31.823 -0.051 0.000 1.001 394 V HN 0.903 nan 8.190 nan 0.000 0.428 395 M N 4.669 124.289 119.600 0.033 0.000 2.557 395 M HA 0.365 4.832 4.480 -0.021 0.000 0.328 395 M C 0.996 177.352 176.300 0.093 0.000 1.423 395 M CA 0.239 55.578 55.300 0.064 0.000 1.418 395 M CB 0.337 32.987 32.600 0.084 0.000 1.381 395 M HN 0.774 nan 8.290 nan 0.000 0.467 396 G N 1.005 109.848 108.800 0.073 0.000 2.510 396 G HA2 0.512 4.459 3.960 -0.021 0.000 0.280 396 G HA3 0.512 4.459 3.960 -0.021 0.000 0.280 396 G C 0.870 175.832 174.900 0.103 0.000 1.386 396 G CA -0.062 45.085 45.100 0.078 0.000 1.047 396 G HN 0.702 nan 8.290 nan 0.000 0.527 397 A N -1.089 121.795 122.820 0.106 0.000 1.940 397 A HA -0.064 4.243 4.320 -0.021 0.000 0.219 397 A C 2.565 180.223 177.584 0.124 0.000 1.176 397 A CA 3.068 55.184 52.037 0.131 0.000 0.631 397 A CB -0.991 18.144 19.000 0.225 0.000 0.814 397 A HN 1.332 nan 8.150 nan 0.000 0.446 398 V N -2.427 117.551 119.914 0.107 0.000 2.626 398 V HA -0.137 3.970 4.120 -0.021 0.000 0.252 398 V C 2.039 178.192 176.094 0.099 0.000 1.067 398 V CA 1.518 63.871 62.300 0.089 0.000 1.081 398 V CB -0.800 31.067 31.823 0.073 0.000 0.686 398 V HN 0.422 nan 8.190 nan 0.000 0.468 399 I N -0.015 120.636 120.570 0.135 0.000 2.333 399 I HA -0.050 4.107 4.170 -0.021 0.000 0.246 399 I C 2.637 178.954 176.117 0.334 0.000 1.106 399 I CA 1.771 63.201 61.300 0.216 0.000 1.411 399 I CB -0.773 37.336 38.000 0.182 0.000 1.082 399 I HN 0.334 nan 8.210 nan 0.000 0.420 400 M N 0.088 119.842 119.600 0.256 0.000 2.296 400 M HA -0.160 4.307 4.480 -0.021 0.000 0.265 400 M C 1.905 178.294 176.300 0.148 0.000 1.064 400 M CA 1.338 56.801 55.300 0.270 0.000 1.109 400 M CB -0.446 32.240 32.600 0.143 0.000 1.396 400 M HN 0.186 nan 8.290 nan 0.000 0.430 401 E N 0.317 120.546 120.200 0.048 0.000 2.204 401 E HA -0.135 4.202 4.350 -0.021 0.000 0.195 401 E C 2.067 178.555 176.600 -0.186 0.000 0.990 401 E CA 0.978 57.353 56.400 -0.042 0.000 0.821 401 E CB -0.241 29.459 29.700 -0.000 0.000 0.750 401 E HN 0.638 nan 8.360 nan 0.000 0.477 402 G N -0.087 108.458 108.800 -0.425 0.000 2.598 402 G HA2 -0.042 3.905 3.960 -0.021 0.000 0.215 402 G HA3 -0.042 3.905 3.960 -0.021 0.000 0.215 402 G C 0.243 174.558 174.900 -0.975 0.000 1.131 402 G CA 0.257 44.790 45.100 -0.945 0.000 0.785 402 G HN 0.027 nan 8.290 nan 0.000 0.539 403 F N -2.940 117.055 119.950 0.076 0.000 2.629 403 F HA 0.496 5.012 4.527 -0.018 0.000 0.316 403 F C -0.986 174.880 175.800 0.110 0.000 1.081 403 F CA -1.731 56.335 58.000 0.109 0.000 0.954 403 F CB 1.418 40.528 39.000 0.184 0.000 1.337 403 F HN -0.145 nan 8.300 nan 0.000 0.474 404 Y N 2.138 122.516 120.300 0.129 0.000 2.367 404 Y HA 0.650 5.186 4.550 -0.023 0.000 0.342 404 Y C -0.943 174.821 175.900 -0.226 0.000 0.979 404 Y CA -1.511 56.555 58.100 -0.055 0.000 1.161 404 Y CB 0.834 39.250 38.460 -0.073 0.000 1.155 404 Y HN 0.294 nan 8.280 nan 0.000 0.503 405 V N 7.309 126.909 119.914 -0.525 0.000 2.384 405 V HA 0.381 4.489 4.120 -0.021 0.000 0.287 405 V C -0.642 174.889 176.094 -0.939 0.000 1.020 405 V CA -1.010 60.789 62.300 -0.835 0.000 0.850 405 V CB 1.371 32.784 31.823 -0.683 0.000 0.987 405 V HN 0.523 nan 8.190 nan 0.000 0.436 406 V N 5.575 124.858 119.914 -1.052 0.000 2.347 406 V HA 0.419 4.526 4.120 -0.021 0.000 0.280 406 V C -0.489 175.100 176.094 -0.841 0.000 1.021 406 V CA -0.322 61.490 62.300 -0.814 0.000 0.847 406 V CB 1.094 32.547 31.823 -0.618 0.000 0.990 406 V HN 0.699 nan 8.190 nan 0.000 0.444 407 F N 2.968 122.381 119.950 -0.894 0.000 2.451 407 F HA 0.295 4.808 4.527 -0.023 0.000 0.356 407 F C 0.785 176.208 175.800 -0.628 0.000 1.178 407 F CA -0.678 56.733 58.000 -0.983 0.000 1.210 407 F CB 0.391 38.264 39.000 -1.878 0.000 1.504 407 F HN 0.430 nan 8.300 nan 0.000 0.598 408 D N 2.920 123.186 120.400 -0.224 0.000 2.558 408 D HA 0.118 4.745 4.640 -0.021 0.000 0.221 408 D C 1.414 177.726 176.300 0.021 0.000 1.143 408 D CA 0.056 53.998 54.000 -0.096 0.000 1.010 408 D CB 0.245 40.984 40.800 -0.102 0.000 1.068 408 D HN 0.429 nan 8.370 nan 0.000 0.511 409 R N 1.545 122.099 120.500 0.090 0.000 2.096 409 R HA -0.099 4.228 4.340 -0.021 0.000 0.235 409 R C 2.126 178.540 176.300 0.191 0.000 1.127 409 R CA 1.429 57.680 56.100 0.252 0.000 0.968 409 R CB -0.057 30.428 30.300 0.308 0.000 0.861 409 R HN 0.366 nan 8.270 nan 0.000 0.440 410 A N 1.212 124.111 122.820 0.131 0.000 1.908 410 A HA -0.164 4.143 4.320 -0.021 0.000 0.218 410 A C 1.735 179.348 177.584 0.048 0.000 1.181 410 A CA 1.367 53.459 52.037 0.093 0.000 0.627 410 A CB -0.218 18.827 19.000 0.075 0.000 0.818 410 A HN 0.229 nan 8.150 nan 0.000 0.445 411 R N -1.113 119.393 120.500 0.009 0.000 2.507 411 R HA 0.195 4.522 4.340 -0.021 0.000 0.298 411 R C -0.529 175.764 176.300 -0.012 0.000 0.999 411 R CA -0.142 55.937 56.100 -0.034 0.000 1.082 411 R CB 0.140 30.368 30.300 -0.121 0.000 1.246 411 R HN 0.404 nan 8.270 nan 0.000 0.553 412 K N 1.805 122.234 120.400 0.049 0.000 3.451 412 K HA -0.249 4.058 4.320 -0.021 0.000 0.273 412 K C -0.625 176.025 176.600 0.084 0.000 0.944 412 K CA 1.015 57.354 56.287 0.086 0.000 0.734 412 K CB -1.180 31.351 32.500 0.052 0.000 1.437 412 K HN 0.497 nan 8.250 nan 0.000 0.454 413 R N -0.826 119.719 120.500 0.074 0.000 2.692 413 R HA 0.653 4.980 4.340 -0.021 0.000 0.269 413 R C -1.188 175.150 176.300 0.064 0.000 1.030 413 R CA -1.129 55.020 56.100 0.083 0.000 0.882 413 R CB 1.295 31.602 30.300 0.011 0.000 1.250 413 R HN 0.067 nan 8.270 nan 0.000 0.465 414 I N 1.160 121.782 120.570 0.087 0.000 2.466 414 I HA 0.467 4.624 4.170 -0.021 0.000 0.289 414 I C 0.031 176.056 176.117 -0.154 0.000 1.026 414 I CA -0.944 60.237 61.300 -0.198 0.000 1.078 414 I CB 2.319 40.099 38.000 -0.367 0.000 1.249 414 I HN 0.875 nan 8.210 nan 0.000 0.429 415 G N 5.160 113.646 108.800 -0.524 0.000 2.389 415 G HA2 0.744 4.691 3.960 -0.021 0.000 0.328 415 G HA3 0.744 4.691 3.960 -0.021 0.000 0.328 415 G C -1.325 173.005 174.900 -0.949 0.000 1.133 415 G CA -0.267 44.251 45.100 -0.969 0.000 0.891 415 G HN 0.364 nan 8.290 nan 0.000 0.485 416 F N 0.268 119.856 119.950 -0.603 0.000 2.556 416 F HA 0.720 5.234 4.527 -0.022 0.000 0.314 416 F C 0.385 175.975 175.800 -0.350 0.000 1.106 416 F CA -0.512 57.241 58.000 -0.412 0.000 0.911 416 F CB 2.830 41.642 39.000 -0.314 0.000 1.190 416 F HN 0.731 nan 8.300 nan 0.000 0.448 417 A N 1.395 124.205 122.820 -0.016 0.000 2.587 417 A HA 0.753 5.060 4.320 -0.021 0.000 0.293 417 A C -1.422 176.379 177.584 0.361 0.000 1.087 417 A CA -0.845 51.253 52.037 0.102 0.000 0.692 417 A CB 1.139 20.070 19.000 -0.115 0.000 1.291 417 A HN 0.457 nan 8.150 nan 0.000 0.407 418 V N 1.696 121.834 119.914 0.373 0.000 2.599 418 V HA 0.250 4.357 4.120 -0.021 0.000 0.300 418 V C 1.210 177.448 176.094 0.240 0.000 1.034 418 V CA 0.507 63.002 62.300 0.326 0.000 1.115 418 V CB 1.019 32.970 31.823 0.215 0.000 0.934 418 V HN 0.934 nan 8.190 nan 0.000 0.485 419 S N 4.049 119.830 115.700 0.135 0.000 2.580 419 S HA 0.410 4.867 4.470 -0.021 0.000 0.274 419 S C 1.322 175.930 174.600 0.013 0.000 1.329 419 S CA -0.116 58.133 58.200 0.081 0.000 1.036 419 S CB 1.364 64.574 63.200 0.017 0.000 0.919 419 S HN 0.997 nan 8.310 nan 0.000 0.515 420 A N 3.142 125.951 122.820 -0.019 0.000 2.121 420 A HA 0.103 4.411 4.320 -0.021 0.000 0.218 420 A C 1.317 178.870 177.584 -0.052 0.000 1.154 420 A CA 0.958 52.967 52.037 -0.047 0.000 0.679 420 A CB -1.379 17.575 19.000 -0.077 0.000 0.795 420 A HN 1.068 nan 8.150 nan 0.000 0.458 426 E N -1.070 119.028 120.200 -0.170 0.000 2.419 426 E HA 0.307 4.644 4.350 -0.021 0.000 0.190 426 E C -0.094 176.250 176.600 -0.427 0.000 1.040 426 E CA -0.004 56.221 56.400 -0.293 0.000 0.900 426 E CB 0.038 29.513 29.700 -0.376 0.000 1.054 426 E HN 0.426 nan 8.360 nan 0.000 0.462 427 F N -0.497 119.449 119.950 -0.008 0.000 2.819 427 F HA 0.250 4.764 4.527 -0.021 0.000 0.325 427 F C 0.687 176.488 175.800 0.002 0.000 1.041 427 F CA -0.185 57.817 58.000 0.005 0.000 1.184 427 F CB 0.917 39.928 39.000 0.018 0.000 1.019 427 F HN -0.238 nan 8.300 nan 0.000 0.590 428 R N -0.569 120.020 120.500 0.149 0.000 2.774 428 R HA 0.641 4.968 4.340 -0.021 0.000 0.272 428 R C -1.044 175.263 176.300 0.011 0.000 1.000 428 R CA -0.749 55.400 56.100 0.081 0.000 0.906 428 R CB 1.943 32.291 30.300 0.080 0.000 1.227 428 R HN -0.073 nan 8.270 nan 0.000 0.468 429 T N -2.159 112.400 114.554 0.008 0.000 2.894 429 T HA 0.710 5.047 4.350 -0.021 0.000 0.309 429 T C -0.393 174.301 174.700 -0.009 0.000 1.208 429 T CA -0.996 61.090 62.100 -0.022 0.000 1.016 429 T CB 1.746 70.609 68.868 -0.009 0.000 1.192 429 T HN 0.691 nan 8.240 nan 0.000 0.491 430 A N 1.232 124.022 122.820 -0.051 0.000 2.483 430 A HA 0.721 5.029 4.320 -0.021 0.000 0.238 430 A C 0.591 178.229 177.584 0.090 0.000 1.070 430 A CA 0.023 52.044 52.037 -0.027 0.000 0.770 430 A CB -0.560 18.286 19.000 -0.257 0.000 1.008 430 A HN 1.861 nan 8.150 nan 0.000 0.497 431 A N 0.845 123.798 122.820 0.222 0.000 2.587 431 A HA 0.679 4.986 4.320 -0.021 0.000 0.293 431 A C -1.173 176.561 177.584 0.249 0.000 1.087 431 A CA -0.440 51.722 52.037 0.209 0.000 0.692 431 A CB 1.547 20.613 19.000 0.110 0.000 1.291 431 A HN 1.386 nan 8.150 nan 0.000 0.407 432 V N 1.342 121.364 119.914 0.181 0.000 2.525 432 V HA 0.595 4.702 4.120 -0.021 0.000 0.299 432 V C -0.646 175.479 176.094 0.053 0.000 1.034 432 V CA -0.305 62.045 62.300 0.085 0.000 0.863 432 V CB 1.384 33.284 31.823 0.127 0.000 0.999 432 V HN 0.952 nan 8.190 nan 0.000 0.423 433 E N 2.384 122.538 120.200 -0.077 0.000 2.308 433 E HA 0.781 5.118 4.350 -0.021 0.000 0.275 433 E C -0.197 176.178 176.600 -0.374 0.000 0.890 433 E CA -0.598 55.744 56.400 -0.096 0.000 0.754 433 E CB 2.791 32.564 29.700 0.123 0.000 1.207 433 E HN 0.908 nan 8.360 nan 0.000 0.426 434 G N 1.952 110.276 108.800 -0.793 0.000 2.559 434 G HA2 0.592 4.539 3.960 -0.021 0.000 0.291 434 G HA3 0.592 4.539 3.960 -0.021 0.000 0.291 434 G C -3.031 171.443 174.900 -0.710 0.000 1.424 434 G CA -0.917 43.459 45.100 -1.207 0.000 0.786 434 G HN 0.300 nan 8.290 nan 0.000 0.485 435 P HA 0.764 nan 4.420 nan 0.000 0.283 435 P C -1.432 175.476 177.300 -0.652 0.000 1.271 435 P CA -0.676 62.134 63.100 -0.482 0.000 0.841 435 P CB 1.146 32.829 31.700 -0.029 0.000 1.122 436 F N -0.851 119.085 119.950 -0.024 0.000 2.565 436 F HA 0.333 4.847 4.527 -0.022 0.000 0.313 436 F C 0.426 176.245 175.800 0.030 0.000 1.091 436 F CA -1.125 56.898 58.000 0.039 0.000 0.915 436 F CB 1.752 40.843 39.000 0.152 0.000 1.208 436 F HN 0.101 nan 8.300 nan 0.000 0.453 437 V N -0.259 119.766 119.914 0.185 0.000 2.843 437 V HA 0.298 4.405 4.120 -0.021 0.000 0.305 437 V C 0.610 176.745 176.094 0.068 0.000 1.065 437 V CA -0.751 61.609 62.300 0.099 0.000 1.116 437 V CB 0.158 32.022 31.823 0.067 0.000 0.968 437 V HN 0.955 nan 8.190 nan 0.000 0.487 443 D N -0.358 120.061 120.400 0.031 0.000 2.879 443 D HA 0.390 5.018 4.640 -0.021 0.000 0.351 443 D C 0.239 176.564 176.300 0.043 0.000 1.239 443 D CA 0.363 54.380 54.000 0.029 0.000 0.771 443 D CB 0.086 40.892 40.800 0.012 0.000 1.176 443 D HN 0.437 nan 8.370 nan 0.000 0.496 444 c N 0.185 118.824 118.600 0.065 0.000 2.634 444 c HA 0.434 4.991 4.570 -0.021 0.000 0.268 444 c C 1.576 175.743 174.090 0.129 0.000 1.322 444 c CA 0.015 56.397 56.329 0.090 0.000 1.737 444 c CB -0.722 41.849 42.510 0.101 0.000 1.976 444 c HN 0.559 nan 8.230 nan 0.000 0.547 445 G N -0.897 107.974 108.800 0.118 0.000 2.441 445 G HA2 0.266 4.213 3.960 -0.021 0.000 0.243 445 G HA3 0.266 4.213 3.960 -0.021 0.000 0.243 445 G C -0.889 174.118 174.900 0.179 0.000 1.281 445 G CA 0.110 45.300 45.100 0.150 0.000 0.854 445 G HN 0.499 nan 8.290 nan 0.000 0.560 446 Y N 3.097 123.457 120.300 0.100 0.000 2.880 446 Y HA 0.212 4.749 4.550 -0.021 0.000 0.329 446 Y C 0.733 176.688 175.900 0.092 0.000 1.156 446 Y CA -1.072 57.094 58.100 0.110 0.000 1.348 446 Y CB -0.331 38.228 38.460 0.164 0.000 1.280 446 Y HN 0.479 nan 8.280 nan 0.000 0.516 447 N N 2.814 121.486 118.700 -0.046 0.000 2.174 447 N HA 0.198 4.925 4.740 -0.021 0.000 0.229 447 N C 0.179 175.684 175.510 -0.009 0.000 1.259 447 N CA 1.577 54.607 53.050 -0.033 0.000 0.859 447 N CB 0.279 38.718 38.487 -0.080 0.000 1.086 447 N HN 0.608 nan 8.380 nan 0.000 0.446 448 I N 0.000 120.554 120.570 -0.026 0.000 2.984 448 I HA 0.000 4.157 4.170 -0.021 0.000 0.288 448 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 448 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 448 I HN 0.000 nan 8.210 nan 0.000 0.494