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 2j5r_1_A DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.712 174.700 0.020 0.000 1.109 22 T CA 0.000 62.117 62.100 0.028 0.000 1.349 22 T CB 0.000 68.893 68.868 0.041 0.000 0.612 23 K N 2.325 122.738 120.400 0.022 0.000 2.422 23 K HA 0.764 5.083 4.320 -0.002 0.000 0.251 23 K C -1.640 174.971 176.600 0.019 0.000 0.933 23 K CA -0.852 55.443 56.287 0.013 0.000 0.798 23 K CB 2.487 34.990 32.500 0.004 0.000 1.238 23 K HN 0.602 nan 8.250 nan 0.000 0.428 24 V N 1.994 121.919 119.914 0.019 0.000 2.604 24 V HA 0.413 4.532 4.120 -0.002 0.000 0.305 24 V C -0.626 175.488 176.094 0.033 0.000 1.043 24 V CA -0.712 61.605 62.300 0.028 0.000 0.888 24 V CB 2.021 33.864 31.823 0.033 0.000 0.995 24 V HN 0.827 nan 8.190 nan 0.000 0.429 25 S N 2.466 118.179 115.700 0.021 0.000 2.532 25 S HA 0.745 5.214 4.470 -0.002 0.000 0.301 25 S C -0.708 173.907 174.600 0.025 0.000 1.083 25 S CA -0.542 57.671 58.200 0.022 0.000 1.025 25 S CB 1.957 65.142 63.200 -0.024 0.000 1.056 25 S HN 0.455 nan 8.310 nan 0.000 0.494 26 V N 3.227 123.162 119.914 0.035 0.000 2.407 26 V HA 0.397 4.516 4.120 -0.002 0.000 0.291 26 V C -0.633 175.409 176.094 -0.086 0.000 1.018 26 V CA -0.631 61.644 62.300 -0.042 0.000 0.842 26 V CB 1.686 33.433 31.823 -0.127 0.000 0.996 26 V HN 0.670 nan 8.190 nan 0.000 0.426 27 V N 4.188 124.061 119.914 -0.068 0.000 2.333 27 V HA 0.845 4.964 4.120 -0.002 0.000 0.274 27 V C 0.618 176.671 176.094 -0.070 0.000 1.028 27 V CA 0.360 62.623 62.300 -0.062 0.000 0.851 27 V CB 0.904 32.743 31.823 0.028 0.000 1.000 27 V HN 1.226 nan 8.190 nan 0.000 0.456 28 G N 4.323 113.062 108.800 -0.102 0.000 2.992 28 G HA2 0.380 4.339 3.960 -0.002 0.000 0.677 28 G HA3 0.380 4.339 3.960 -0.002 0.000 0.677 28 G C 0.538 175.337 174.900 -0.169 0.000 1.191 28 G CA -0.267 44.773 45.100 -0.100 0.000 1.178 28 G HN 1.910 nan 8.290 nan 0.000 0.506 29 A N -0.358 122.352 122.820 -0.183 0.000 4.730 29 A HA -0.022 4.296 4.320 -0.002 0.000 0.250 29 A C 2.613 180.136 177.584 -0.101 0.000 0.620 29 A CA 3.220 55.191 52.037 -0.110 0.000 1.064 29 A CB -1.312 17.648 19.000 -0.066 0.000 1.046 29 A HN 2.690 nan 8.150 nan 0.000 0.605 30 G N -3.077 105.656 108.800 -0.111 0.000 2.651 30 G HA2 0.402 4.361 3.960 -0.002 0.000 0.260 30 G HA3 0.402 4.361 3.960 -0.002 0.000 0.260 30 G C 0.887 175.721 174.900 -0.111 0.000 1.216 30 G CA 0.669 45.712 45.100 -0.094 0.000 0.913 30 G HN 0.519 nan 8.290 nan 0.000 0.535 31 T N 0.019 114.510 114.554 -0.103 0.000 2.622 31 T HA -0.175 4.174 4.350 -0.002 0.000 0.266 31 T C 2.573 177.189 174.700 -0.141 0.000 1.047 31 T CA 1.645 63.669 62.100 -0.127 0.000 1.159 31 T CB -0.271 68.517 68.868 -0.133 0.000 0.863 31 T HN 0.150 nan 8.240 nan 0.000 0.422 32 V N 1.092 120.930 119.914 -0.127 0.000 2.379 32 V HA -0.003 4.116 4.120 -0.002 0.000 0.245 32 V C 2.868 178.881 176.094 -0.135 0.000 1.044 32 V CA 1.754 63.978 62.300 -0.126 0.000 1.036 32 V CB -1.356 30.403 31.823 -0.107 0.000 0.664 32 V HN 0.603 nan 8.190 nan 0.000 0.453 33 G N 0.009 108.717 108.800 -0.152 0.000 2.446 33 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 33 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 33 G C 1.761 176.496 174.900 -0.275 0.000 1.168 33 G CA 1.171 46.147 45.100 -0.206 0.000 0.771 33 G HN 0.599 nan 8.290 nan 0.000 0.551 34 A N 0.887 123.561 122.820 -0.243 0.000 1.930 34 A HA 0.346 4.665 4.320 -0.002 0.000 0.217 34 A C 2.731 180.287 177.584 -0.045 0.000 1.175 34 A CA 2.163 54.065 52.037 -0.224 0.000 0.627 34 A CB -0.583 18.335 19.000 -0.137 0.000 0.815 34 A HN 0.799 nan 8.150 nan 0.000 0.443 35 A N -0.632 122.183 122.820 -0.008 0.000 2.016 35 A HA 0.388 4.707 4.320 -0.002 0.000 0.217 35 A C 2.335 180.013 177.584 0.156 0.000 1.162 35 A CA 1.435 53.555 52.037 0.140 0.000 0.662 35 A CB -0.616 18.445 19.000 0.101 0.000 0.812 35 A HN 0.864 nan 8.150 nan 0.000 0.450 36 A N -0.299 122.533 122.820 0.019 0.000 1.897 36 A HA 0.229 4.548 4.320 -0.002 0.000 0.215 36 A C 2.331 179.931 177.584 0.027 0.000 1.181 36 A CA 1.603 53.631 52.037 -0.015 0.000 0.620 36 A CB -1.198 17.735 19.000 -0.112 0.000 0.821 36 A HN 0.613 nan 8.150 nan 0.000 0.443 37 G N -1.283 107.529 108.800 0.019 0.000 2.418 37 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 37 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 37 G C 1.551 176.636 174.900 0.308 0.000 1.158 37 G CA 1.323 46.529 45.100 0.178 0.000 0.771 37 G HN 0.593 nan 8.290 nan 0.000 0.545 38 Y N 1.914 122.333 120.300 0.198 0.000 2.114 38 Y HA -0.130 4.419 4.550 -0.002 0.000 0.284 38 Y C 2.656 178.616 175.900 0.100 0.000 1.143 38 Y CA 2.033 60.231 58.100 0.162 0.000 1.135 38 Y CB -0.509 38.037 38.460 0.144 0.000 0.980 38 Y HN 0.132 nan 8.280 nan 0.000 0.499 39 N N 0.662 119.307 118.700 -0.092 0.000 2.137 39 N HA -0.227 4.512 4.740 -0.002 0.000 0.190 39 N C 1.954 177.362 175.510 -0.170 0.000 1.017 39 N CA 2.050 54.984 53.050 -0.193 0.000 0.859 39 N CB -0.312 38.187 38.487 0.020 0.000 1.002 39 N HN 0.475 nan 8.380 nan 0.000 0.428 40 I N 1.017 121.542 120.570 -0.075 0.000 2.252 40 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 40 I C 2.361 178.432 176.117 -0.076 0.000 1.102 40 I CA 0.885 62.153 61.300 -0.053 0.000 1.385 40 I CB -0.181 37.821 38.000 0.002 0.000 1.064 40 I HN 0.062 nan 8.210 nan 0.000 0.414 41 A N 0.365 123.138 122.820 -0.079 0.000 1.968 41 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 41 A C 2.195 179.696 177.584 -0.138 0.000 1.169 41 A CA 0.971 52.959 52.037 -0.083 0.000 0.638 41 A CB -0.661 18.308 19.000 -0.051 0.000 0.812 41 A HN 0.374 nan 8.150 nan 0.000 0.446 42 L N -0.193 120.868 121.223 -0.269 0.000 2.127 42 L HA -0.124 4.215 4.340 -0.002 0.000 0.211 42 L C 2.034 178.812 176.870 -0.153 0.000 1.089 42 L CA 1.647 56.320 54.840 -0.279 0.000 0.757 42 L CB -0.408 41.346 42.059 -0.507 0.000 0.899 42 L HN 0.218 nan 8.230 nan 0.000 0.434 43 R N -0.002 120.416 120.500 -0.138 0.000 2.316 43 R HA -0.064 4.275 4.340 -0.002 0.000 0.202 43 R C 0.299 176.560 176.300 -0.065 0.000 1.029 43 R CA 0.706 56.748 56.100 -0.097 0.000 1.018 43 R CB -1.264 28.971 30.300 -0.109 0.000 0.888 43 R HN 0.439 nan 8.270 nan 0.000 0.471 44 D N 0.544 120.912 120.400 -0.054 0.000 2.697 44 D HA -0.165 4.474 4.640 -0.002 0.000 0.238 44 D C 0.761 177.059 176.300 -0.003 0.000 1.152 44 D CA 0.744 54.733 54.000 -0.019 0.000 0.666 44 D CB -0.908 39.893 40.800 0.002 0.000 1.037 44 D HN 0.565 nan 8.370 nan 0.000 0.423 45 I N -3.869 116.676 120.570 -0.042 0.000 4.187 45 I HA 0.502 4.671 4.170 -0.002 0.000 0.326 45 I C 0.760 176.875 176.117 -0.004 0.000 1.302 45 I CA -0.137 61.124 61.300 -0.066 0.000 1.196 45 I CB 0.392 38.245 38.000 -0.245 0.000 1.095 45 I HN 0.184 nan 8.210 nan 0.000 0.411 46 A N 1.113 123.929 122.820 -0.006 0.000 2.374 46 A HA 0.431 4.750 4.320 -0.002 0.000 0.317 46 A C 0.076 177.663 177.584 0.004 0.000 1.094 46 A CA -0.493 51.548 52.037 0.007 0.000 0.765 46 A CB 1.296 20.296 19.000 0.001 0.000 1.268 46 A HN 0.150 nan 8.150 nan 0.000 0.438 47 D N 0.536 120.940 120.400 0.008 0.000 2.149 47 D HA -0.018 4.621 4.640 -0.002 0.000 0.201 47 D C -0.132 176.159 176.300 -0.016 0.000 0.972 47 D CA 1.458 55.458 54.000 -0.001 0.000 0.835 47 D CB 0.498 41.300 40.800 0.003 0.000 0.966 47 D HN 0.767 nan 8.370 nan 0.000 0.476 48 E N -0.349 119.841 120.200 -0.017 0.000 2.356 48 E HA 0.508 4.857 4.350 -0.002 0.000 0.275 48 E C -1.252 175.330 176.600 -0.030 0.000 0.904 48 E CA -0.660 55.719 56.400 -0.034 0.000 0.757 48 E CB 3.267 32.947 29.700 -0.032 0.000 1.232 48 E HN -0.270 nan 8.360 nan 0.000 0.442 49 V N 2.013 121.893 119.914 -0.057 0.000 2.525 49 V HA 0.322 4.441 4.120 -0.002 0.000 0.299 49 V C -0.671 175.389 176.094 -0.055 0.000 1.034 49 V CA -0.858 61.427 62.300 -0.024 0.000 0.863 49 V CB 1.776 33.597 31.823 -0.002 0.000 0.999 49 V HN 0.489 nan 8.190 nan 0.000 0.423 50 V N 5.006 124.939 119.914 0.032 0.000 2.427 50 V HA 0.508 4.627 4.120 -0.002 0.000 0.286 50 V C -0.513 175.735 176.094 0.256 0.000 1.034 50 V CA -0.535 61.791 62.300 0.043 0.000 0.893 50 V CB 1.476 33.296 31.823 -0.005 0.000 0.982 50 V HN 0.589 nan 8.190 nan 0.000 0.452 51 F N 3.978 123.885 119.950 -0.073 0.000 2.410 51 F HA 0.656 5.182 4.527 -0.001 0.000 0.349 51 F C 0.158 175.890 175.800 -0.113 0.000 1.117 51 F CA -1.056 56.898 58.000 -0.077 0.000 1.104 51 F CB 1.626 40.592 39.000 -0.058 0.000 1.122 51 F HN 0.163 nan 8.300 nan 0.000 0.483 52 V N 3.985 123.888 119.914 -0.018 0.000 2.735 52 V HA 0.571 4.690 4.120 -0.002 0.000 0.310 52 V C -0.384 175.617 176.094 -0.156 0.000 1.061 52 V CA -0.539 61.669 62.300 -0.152 0.000 0.913 52 V CB 2.267 33.896 31.823 -0.324 0.000 1.005 52 V HN 0.740 nan 8.190 nan 0.000 0.428 53 D N 1.104 121.417 120.400 -0.145 0.000 4.601 53 D HA 0.077 4.716 4.640 -0.002 0.000 0.218 53 D C 0.884 177.148 176.300 -0.060 0.000 1.783 53 D CA 0.546 54.492 54.000 -0.091 0.000 1.129 53 D CB 0.363 41.121 40.800 -0.070 0.000 2.050 53 D HN 0.650 nan 8.370 nan 0.000 0.548 54 D N 0.296 120.701 120.400 0.007 0.000 5.580 54 D HA -0.270 4.369 4.640 -0.002 0.000 0.177 54 D C 0.409 176.708 176.300 -0.000 0.000 2.014 54 D CA 2.175 56.177 54.000 0.004 0.000 0.689 54 D CB -0.225 40.578 40.800 0.005 0.000 0.551 54 D HN 0.162 nan 8.370 nan 0.000 0.878 55 K N -0.102 120.295 120.400 -0.004 0.000 2.437 55 K HA 0.121 4.440 4.320 -0.002 0.000 0.205 55 K C 1.400 177.996 176.600 -0.007 0.000 1.026 55 K CA 0.284 56.566 56.287 -0.009 0.000 1.153 55 K CB 0.349 32.839 32.500 -0.017 0.000 0.863 55 K HN 0.351 nan 8.250 nan 0.000 0.502 56 E N 1.878 122.075 120.200 -0.004 0.000 2.049 56 E HA -0.267 4.082 4.350 -0.002 0.000 0.198 56 E C 0.824 177.428 176.600 0.006 0.000 1.007 56 E CA 1.816 58.215 56.400 -0.001 0.000 0.809 56 E CB 0.154 29.853 29.700 -0.001 0.000 0.749 56 E HN 0.185 nan 8.360 nan 0.000 0.450 57 D N 0.497 120.900 120.400 0.005 0.000 2.106 57 D HA -0.183 4.456 4.640 -0.002 0.000 0.191 57 D C 1.484 177.791 176.300 0.011 0.000 0.997 57 D CA 1.898 55.902 54.000 0.007 0.000 0.834 57 D CB -0.315 40.487 40.800 0.005 0.000 0.956 57 D HN 0.315 nan 8.370 nan 0.000 0.448 58 D N -0.933 119.471 120.400 0.008 0.000 2.116 58 D HA -0.140 4.499 4.640 -0.002 0.000 0.193 58 D C 1.973 178.290 176.300 0.027 0.000 0.998 58 D CA 1.865 55.870 54.000 0.009 0.000 0.836 58 D CB -0.355 40.442 40.800 -0.004 0.000 0.951 58 D HN 0.173 nan 8.370 nan 0.000 0.449 59 T N 0.204 114.777 114.554 0.032 0.000 2.708 59 T HA -0.142 4.206 4.350 -0.002 0.000 0.266 59 T C 2.223 176.995 174.700 0.119 0.000 1.037 59 T CA 0.803 62.954 62.100 0.086 0.000 1.146 59 T CB -0.576 68.330 68.868 0.063 0.000 0.865 59 T HN -0.023 nan 8.240 nan 0.000 0.435 60 V N 1.578 121.525 119.914 0.056 0.000 2.282 60 V HA -0.199 3.919 4.120 -0.002 0.000 0.249 60 V C 2.858 178.963 176.094 0.019 0.000 1.057 60 V CA 2.163 64.479 62.300 0.027 0.000 1.032 60 V CB -1.391 30.437 31.823 0.009 0.000 0.645 60 V HN 0.641 nan 8.190 nan 0.000 0.447 61 G N -1.536 107.279 108.800 0.024 0.000 2.404 61 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.215 61 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.215 61 G C 1.477 176.389 174.900 0.019 0.000 1.174 61 G CA 0.491 45.596 45.100 0.009 0.000 0.780 61 G HN 0.448 nan 8.290 nan 0.000 0.537 62 Q N 0.565 120.415 119.800 0.084 0.000 2.096 62 Q HA -0.092 4.247 4.340 -0.002 0.000 0.204 62 Q C 3.014 179.147 176.000 0.222 0.000 0.982 62 Q CA 1.534 57.439 55.803 0.170 0.000 0.850 62 Q CB -0.714 28.149 28.738 0.209 0.000 0.901 62 Q HN 0.443 nan 8.270 nan 0.000 0.422 63 A N 1.067 123.979 122.820 0.153 0.000 1.883 63 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 63 A C 2.345 179.809 177.584 -0.199 0.000 1.186 63 A CA 2.109 54.025 52.037 -0.201 0.000 0.624 63 A CB -0.732 18.111 19.000 -0.261 0.000 0.822 63 A HN 0.386 nan 8.150 nan 0.000 0.444 64 A N -0.224 122.494 122.820 -0.169 0.000 1.902 64 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 64 A C 1.860 179.070 177.584 -0.624 0.000 1.181 64 A CA 2.153 54.005 52.037 -0.308 0.000 0.623 64 A CB -0.697 18.177 19.000 -0.210 0.000 0.818 64 A HN 0.529 nan 8.150 nan 0.000 0.443 65 D N -1.056 119.117 120.400 -0.378 0.000 2.178 65 D HA -0.102 4.536 4.640 -0.002 0.000 0.201 65 D C 1.886 178.111 176.300 -0.125 0.000 0.980 65 D CA 1.839 55.666 54.000 -0.288 0.000 0.842 65 D CB -0.182 40.565 40.800 -0.088 0.000 0.948 65 D HN 0.337 nan 8.370 nan 0.000 0.472 66 T N -0.161 114.374 114.554 -0.031 0.000 2.777 66 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 66 T C 1.672 176.414 174.700 0.070 0.000 1.040 66 T CA 0.906 63.083 62.100 0.128 0.000 1.141 66 T CB -0.216 68.730 68.868 0.130 0.000 0.868 66 T HN 0.203 nan 8.240 nan 0.000 0.444 67 N N 0.816 119.481 118.700 -0.058 0.000 2.120 67 N HA -0.087 4.652 4.740 -0.002 0.000 0.188 67 N C 1.693 177.296 175.510 0.155 0.000 1.024 67 N CA 1.232 54.287 53.050 0.008 0.000 0.852 67 N CB -0.377 38.096 38.487 -0.024 0.000 1.003 67 N HN 0.648 nan 8.380 nan 0.000 0.424 68 H N -0.484 118.623 119.070 0.063 0.000 2.353 68 H HA -0.019 4.536 4.556 -0.002 0.000 0.300 68 H C 2.122 177.519 175.328 0.115 0.000 1.090 68 H CA 0.791 56.885 56.048 0.077 0.000 1.327 68 H CB -0.147 29.649 29.762 0.057 0.000 1.383 68 H HN 0.267 nan 8.280 nan 0.000 0.508 69 G N 1.491 110.444 108.800 0.255 0.000 2.432 69 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 69 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 69 G C 1.567 176.634 174.900 0.277 0.000 1.135 69 G CA 1.119 46.382 45.100 0.271 0.000 0.767 69 G HN 0.579 nan 8.290 nan 0.000 0.550 70 I N -2.305 118.397 120.570 0.220 0.000 3.928 70 I HA 0.566 4.735 4.170 -0.002 0.000 0.335 70 I C 2.294 178.491 176.117 0.133 0.000 1.325 70 I CA 0.408 61.792 61.300 0.140 0.000 1.107 70 I CB 0.283 38.317 38.000 0.056 0.000 1.014 70 I HN 0.039 nan 8.210 nan 0.000 0.400 71 A N 1.574 124.499 122.820 0.175 0.000 1.948 71 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 71 A C 1.794 179.420 177.584 0.071 0.000 1.177 71 A CA 1.820 53.930 52.037 0.122 0.000 0.636 71 A CB -1.013 18.072 19.000 0.142 0.000 0.815 71 A HN 0.625 nan 8.150 nan 0.000 0.449 72 Y N -0.329 119.987 120.300 0.026 0.000 2.466 72 Y HA 0.095 4.644 4.550 -0.000 0.000 0.272 72 Y C 1.211 177.117 175.900 0.010 0.000 1.169 72 Y CA 0.560 58.669 58.100 0.015 0.000 1.285 72 Y CB 0.400 38.869 38.460 0.015 0.000 1.078 72 Y HN 0.411 nan 8.280 nan 0.000 0.523 73 D N -2.330 118.151 120.400 0.136 0.000 2.480 73 D HA 0.117 4.756 4.640 -0.002 0.000 0.243 73 D C 0.246 176.565 176.300 0.031 0.000 1.120 73 D CA 0.340 54.383 54.000 0.073 0.000 0.835 73 D CB 0.742 41.578 40.800 0.059 0.000 1.204 73 D HN 0.045 nan 8.370 nan 0.000 0.513 74 S N -0.089 115.625 115.700 0.023 0.000 2.564 74 S HA 0.299 4.768 4.470 -0.002 0.000 0.274 74 S C -0.162 174.437 174.600 -0.003 0.000 1.124 74 S CA -0.532 57.670 58.200 0.002 0.000 0.869 74 S CB 1.627 64.817 63.200 -0.017 0.000 1.105 74 S HN -0.215 nan 8.310 nan 0.000 0.472 75 N N 1.394 120.090 118.700 -0.007 0.000 2.353 75 N HA 0.108 4.847 4.740 -0.002 0.000 0.185 75 N C -0.154 175.346 175.510 -0.017 0.000 1.098 75 N CA 0.274 53.317 53.050 -0.011 0.000 0.872 75 N CB 0.109 38.591 38.487 -0.008 0.000 0.970 75 N HN 0.599 nan 8.380 nan 0.000 0.467 76 T N 1.949 116.490 114.554 -0.021 0.000 2.905 76 T HA 0.032 4.381 4.350 -0.002 0.000 0.299 76 T C 0.682 175.355 174.700 -0.046 0.000 1.024 76 T CA 0.389 62.469 62.100 -0.032 0.000 1.151 76 T CB 0.658 69.502 68.868 -0.039 0.000 0.987 76 T HN 0.012 nan 8.240 nan 0.000 0.535 77 R N 2.257 122.724 120.500 -0.054 0.000 2.294 77 R HA 0.518 4.857 4.340 -0.002 0.000 0.319 77 R C -0.812 175.418 176.300 -0.117 0.000 0.984 77 R CA -0.620 55.437 56.100 -0.072 0.000 0.861 77 R CB 1.245 31.512 30.300 -0.056 0.000 1.104 77 R HN 0.363 nan 8.270 nan 0.000 0.451 78 V N 4.424 124.237 119.914 -0.170 0.000 2.513 78 V HA 0.585 4.704 4.120 -0.002 0.000 0.299 78 V C -0.067 175.848 176.094 -0.299 0.000 1.035 78 V CA -0.740 61.374 62.300 -0.310 0.000 0.889 78 V CB 1.615 33.173 31.823 -0.442 0.000 0.988 78 V HN 0.846 nan 8.190 nan 0.000 0.440 79 R N 2.651 122.953 120.500 -0.329 0.000 2.663 79 R HA 0.521 4.860 4.340 -0.002 0.000 0.267 79 R C -1.311 174.889 176.300 -0.166 0.000 1.038 79 R CA -0.853 55.120 56.100 -0.213 0.000 0.886 79 R CB 1.701 31.926 30.300 -0.124 0.000 1.249 79 R HN 0.544 nan 8.270 nan 0.000 0.463 80 Q N 1.383 121.133 119.800 -0.083 0.000 2.306 80 Q HA 0.602 4.941 4.340 -0.002 0.000 0.241 80 Q C -0.817 175.167 176.000 -0.026 0.000 0.948 80 Q CA 0.325 56.127 55.803 -0.002 0.000 0.886 80 Q CB 1.713 30.462 28.738 0.019 0.000 1.227 80 Q HN 0.882 nan 8.270 nan 0.000 0.457 85 Y N 1.228 121.516 120.300 -0.019 0.000 2.395 85 Y HA 0.024 4.573 4.550 -0.002 0.000 0.293 85 Y C 2.982 178.768 175.900 -0.189 0.000 1.123 85 Y CA 1.724 59.827 58.100 0.004 0.000 1.227 85 Y CB 0.338 38.882 38.460 0.139 0.000 1.012 85 Y HN 0.550 nan 8.280 nan 0.000 0.552 86 E N -0.216 119.793 120.200 -0.318 0.000 2.208 86 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 86 E C 0.802 177.175 176.600 -0.379 0.000 0.988 86 E CA 1.263 57.129 56.400 -0.890 0.000 0.828 86 E CB -0.520 28.845 29.700 -0.559 0.000 0.763 86 E HN 0.486 nan 8.360 nan 0.000 0.478 87 D N 1.483 121.764 120.400 -0.198 0.000 2.350 87 D HA -0.075 4.564 4.640 -0.002 0.000 0.216 87 D C 1.349 177.595 176.300 -0.091 0.000 0.968 87 D CA 1.665 55.592 54.000 -0.122 0.000 0.894 87 D CB -0.018 40.725 40.800 -0.094 0.000 0.909 87 D HN 0.439 nan 8.370 nan 0.000 0.520 88 T N -1.823 112.681 114.554 -0.082 0.000 3.169 88 T HA 0.342 4.691 4.350 -0.002 0.000 0.250 88 T C 0.835 175.520 174.700 -0.025 0.000 1.111 88 T CA -0.412 61.663 62.100 -0.042 0.000 1.010 88 T CB 0.106 68.968 68.868 -0.011 0.000 0.984 88 T HN 0.027 nan 8.240 nan 0.000 0.537 89 A N 0.599 123.403 122.820 -0.027 0.000 2.520 89 A HA 0.534 4.853 4.320 -0.002 0.000 0.245 89 A C 1.650 179.243 177.584 0.015 0.000 1.072 89 A CA 0.200 52.248 52.037 0.018 0.000 0.761 89 A CB -1.046 17.959 19.000 0.009 0.000 1.004 89 A HN 1.508 nan 8.150 nan 0.000 0.499 90 G N 1.950 110.772 108.800 0.036 0.000 2.143 90 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.249 90 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.249 90 G C 0.438 175.357 174.900 0.032 0.000 0.981 90 G CA 0.314 45.435 45.100 0.037 0.000 0.665 90 G HN 1.110 nan 8.290 nan 0.000 0.528 91 S N 0.304 116.014 115.700 0.016 0.000 2.564 91 S HA 0.361 4.830 4.470 -0.002 0.000 0.278 91 S C 1.039 175.676 174.600 0.062 0.000 1.333 91 S CA -0.029 58.176 58.200 0.009 0.000 1.048 91 S CB 1.058 64.224 63.200 -0.056 0.000 0.900 91 S HN 0.307 nan 8.310 nan 0.000 0.505 92 D N 1.033 121.474 120.400 0.068 0.000 2.259 92 D HA 0.112 4.751 4.640 -0.002 0.000 0.216 92 D C 0.087 176.463 176.300 0.127 0.000 0.961 92 D CA 0.973 55.031 54.000 0.096 0.000 0.878 92 D CB 0.374 41.216 40.800 0.070 0.000 1.009 92 D HN 0.252 nan 8.370 nan 0.000 0.490 93 V N 1.255 121.227 119.914 0.097 0.000 2.709 93 V HA 0.360 4.479 4.120 -0.002 0.000 0.308 93 V C -0.446 175.694 176.094 0.075 0.000 1.062 93 V CA -0.786 61.580 62.300 0.109 0.000 0.901 93 V CB 2.909 34.778 31.823 0.076 0.000 1.003 93 V HN -0.230 nan 8.190 nan 0.000 0.425 94 V N 4.552 124.528 119.914 0.103 0.000 2.483 94 V HA 0.479 4.598 4.120 -0.002 0.000 0.297 94 V C -0.335 175.798 176.094 0.065 0.000 1.027 94 V CA -0.711 61.616 62.300 0.045 0.000 0.855 94 V CB 1.928 33.724 31.823 -0.044 0.000 0.995 94 V HN 0.595 nan 8.190 nan 0.000 0.424 95 V N 6.319 126.250 119.914 0.028 0.000 2.383 95 V HA 0.471 4.590 4.120 -0.002 0.000 0.275 95 V C -0.029 176.068 176.094 0.005 0.000 1.036 95 V CA -0.250 62.055 62.300 0.008 0.000 0.889 95 V CB 1.351 33.155 31.823 -0.032 0.000 0.985 95 V HN 0.672 nan 8.190 nan 0.000 0.459 96 I N 4.888 125.473 120.570 0.025 0.000 2.362 96 I HA 0.388 4.557 4.170 -0.002 0.000 0.289 96 I C 0.871 176.996 176.117 0.013 0.000 0.994 96 I CA -0.116 61.204 61.300 0.033 0.000 1.158 96 I CB 1.990 40.034 38.000 0.074 0.000 1.315 96 I HN 0.789 nan 8.210 nan 0.000 0.451 97 T N 1.254 115.802 114.554 -0.009 0.000 3.087 97 T HA 0.372 4.721 4.350 -0.002 0.000 0.283 97 T C 0.604 175.300 174.700 -0.007 0.000 0.956 97 T CA -0.185 61.904 62.100 -0.019 0.000 0.894 97 T CB 0.369 69.197 68.868 -0.065 0.000 1.160 97 T HN 0.499 nan 8.240 nan 0.000 0.532 98 A N 0.522 123.345 122.820 0.006 0.000 2.406 98 A HA 0.752 5.071 4.320 -0.002 0.000 0.243 98 A C 0.861 178.461 177.584 0.026 0.000 1.082 98 A CA 0.328 52.372 52.037 0.013 0.000 0.786 98 A CB -0.432 18.587 19.000 0.031 0.000 1.029 98 A HN 1.493 nan 8.150 nan 0.000 0.495 99 G N -0.713 108.100 108.800 0.021 0.000 2.358 99 G HA2 0.470 4.429 3.960 -0.002 0.000 0.303 99 G HA3 0.470 4.429 3.960 -0.002 0.000 0.303 99 G C -0.727 174.181 174.900 0.014 0.000 1.537 99 G CA -0.366 44.748 45.100 0.024 0.000 0.928 99 G HN 1.539 nan 8.290 nan 0.000 0.656 100 I N 0.066 120.644 120.570 0.014 0.000 2.342 100 I HA 0.572 4.741 4.170 -0.002 0.000 0.291 100 I C -1.895 174.225 176.117 0.004 0.000 1.010 100 I CA -2.060 59.244 61.300 0.007 0.000 1.308 100 I CB 1.392 39.396 38.000 0.007 0.000 1.400 100 I HN 0.255 nan 8.210 nan 0.000 0.488 101 P HA 0.124 nan 4.420 nan 0.000 0.272 101 P C -0.660 176.637 177.300 -0.004 0.000 1.223 101 P CA -0.487 62.611 63.100 -0.003 0.000 0.784 101 P CB 0.813 32.508 31.700 -0.007 0.000 0.923 102 R N 1.597 122.094 120.500 -0.005 0.000 2.404 102 R HA 0.237 4.576 4.340 -0.002 0.000 0.315 102 R C 0.079 176.374 176.300 -0.008 0.000 1.032 102 R CA 0.644 56.739 56.100 -0.007 0.000 0.992 102 R CB 0.049 30.344 30.300 -0.009 0.000 0.959 102 R HN 0.654 nan 8.270 nan 0.000 0.428 106 G N 0.889 109.682 108.800 -0.010 0.000 2.179 106 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 106 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 106 G C 0.067 174.960 174.900 -0.012 0.000 0.977 106 G CA 0.666 45.759 45.100 -0.011 0.000 0.641 106 G HN 0.965 nan 8.290 nan 0.000 0.533 107 Q N 1.585 121.377 119.800 -0.013 0.000 2.278 107 Q HA 0.565 4.904 4.340 -0.002 0.000 0.257 107 Q C 0.974 176.964 176.000 -0.017 0.000 0.928 107 Q CA 0.085 55.879 55.803 -0.015 0.000 0.932 107 Q CB 0.758 29.488 28.738 -0.014 0.000 1.221 107 Q HN 0.542 nan 8.270 nan 0.000 0.434 108 T N 0.725 115.267 114.554 -0.019 0.000 2.802 108 T HA 0.070 4.419 4.350 -0.002 0.000 0.305 108 T C 0.959 175.646 174.700 -0.022 0.000 1.053 108 T CA -0.303 61.785 62.100 -0.021 0.000 1.058 108 T CB 1.115 69.970 68.868 -0.022 0.000 0.988 108 T HN 0.874 nan 8.240 nan 0.000 0.539 109 R N 0.702 121.189 120.500 -0.023 0.000 2.066 109 R HA -0.055 4.284 4.340 -0.002 0.000 0.232 109 R C 2.481 178.767 176.300 -0.023 0.000 1.131 109 R CA 1.856 57.943 56.100 -0.022 0.000 0.955 109 R CB -0.613 29.673 30.300 -0.024 0.000 0.851 109 R HN 0.908 nan 8.270 nan 0.000 0.432 110 I N -1.443 119.111 120.570 -0.027 0.000 2.423 110 I HA -0.183 3.986 4.170 -0.002 0.000 0.254 110 I C 1.412 177.504 176.117 -0.042 0.000 1.151 110 I CA 1.845 63.124 61.300 -0.035 0.000 1.421 110 I CB -0.489 37.487 38.000 -0.039 0.000 1.079 110 I HN 0.118 nan 8.210 nan 0.000 0.431 111 D N 1.165 121.544 120.400 -0.035 0.000 2.162 111 D HA -0.136 4.503 4.640 -0.002 0.000 0.203 111 D C 2.014 178.295 176.300 -0.032 0.000 0.967 111 D CA 0.717 54.696 54.000 -0.035 0.000 0.840 111 D CB 0.076 40.859 40.800 -0.028 0.000 0.972 111 D HN 0.308 nan 8.370 nan 0.000 0.482 112 L N 0.360 121.568 121.223 -0.024 0.000 2.083 112 L HA 0.026 4.365 4.340 -0.002 0.000 0.209 112 L C 2.061 178.919 176.870 -0.020 0.000 1.083 112 L CA 1.859 56.689 54.840 -0.017 0.000 0.752 112 L CB -0.782 41.271 42.059 -0.010 0.000 0.899 112 L HN 0.062 nan 8.230 nan 0.000 0.433 113 A N -0.837 121.967 122.820 -0.027 0.000 1.969 113 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 113 A C 2.313 179.852 177.584 -0.075 0.000 1.169 113 A CA 1.307 53.322 52.037 -0.036 0.000 0.635 113 A CB -1.388 17.592 19.000 -0.034 0.000 0.810 113 A HN 0.503 nan 8.150 nan 0.000 0.445 114 G N -0.192 108.560 108.800 -0.080 0.000 2.408 114 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.217 114 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.217 114 G C 1.056 175.914 174.900 -0.069 0.000 1.150 114 G CA 1.155 46.195 45.100 -0.100 0.000 0.776 114 G HN 0.460 nan 8.290 nan 0.000 0.542 115 D N 0.762 121.137 120.400 -0.042 0.000 2.117 115 D HA -0.059 4.580 4.640 -0.002 0.000 0.198 115 D C 2.135 178.429 176.300 -0.010 0.000 0.982 115 D CA 0.627 54.613 54.000 -0.023 0.000 0.828 115 D CB -0.193 40.599 40.800 -0.014 0.000 0.967 115 D HN 0.213 nan 8.370 nan 0.000 0.464 116 N N 0.423 119.119 118.700 -0.007 0.000 2.424 116 N HA 0.051 4.790 4.740 -0.002 0.000 0.178 116 N C 1.660 177.192 175.510 0.036 0.000 1.060 116 N CA 0.425 53.486 53.050 0.019 0.000 0.901 116 N CB 0.347 38.851 38.487 0.029 0.000 0.979 116 N HN 0.049 nan 8.380 nan 0.000 0.451 117 A N 2.748 125.558 122.820 -0.016 0.000 1.892 117 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 117 A C -0.112 177.563 177.584 0.152 0.000 1.188 117 A CA 1.457 53.476 52.037 -0.030 0.000 0.631 117 A CB -1.409 17.343 19.000 -0.413 0.000 0.822 117 A HN 0.232 nan 8.150 nan 0.000 0.447 118 P HA -0.078 nan 4.420 nan 0.000 0.219 118 P C 1.580 178.927 177.300 0.078 0.000 1.150 118 P CA 0.868 64.024 63.100 0.094 0.000 0.814 118 P CB -0.161 31.567 31.700 0.045 0.000 0.787 119 I N -0.775 119.834 120.570 0.066 0.000 2.226 119 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 119 I C 2.657 178.816 176.117 0.071 0.000 1.100 119 I CA 1.372 62.707 61.300 0.059 0.000 1.374 119 I CB -0.516 37.515 38.000 0.052 0.000 1.057 119 I HN -0.116 nan 8.210 nan 0.000 0.413 120 M N -0.121 119.539 119.600 0.100 0.000 2.099 120 M HA -0.167 4.312 4.480 -0.002 0.000 0.262 120 M C 2.163 178.507 176.300 0.074 0.000 1.067 120 M CA 1.637 57.000 55.300 0.106 0.000 1.124 120 M CB -1.145 31.546 32.600 0.152 0.000 1.353 120 M HN 0.243 nan 8.290 nan 0.000 0.410 121 E N 0.465 120.712 120.200 0.079 0.000 2.065 121 E HA -0.270 4.079 4.350 -0.002 0.000 0.201 121 E C 1.689 178.283 176.600 -0.010 0.000 1.016 121 E CA 1.870 58.277 56.400 0.012 0.000 0.818 121 E CB -0.304 29.409 29.700 0.022 0.000 0.749 121 E HN 0.456 nan 8.360 nan 0.000 0.453 122 D N 0.635 121.032 120.400 -0.004 0.000 2.117 122 D HA -0.115 4.524 4.640 -0.002 0.000 0.197 122 D C 1.957 178.198 176.300 -0.098 0.000 0.987 122 D CA 0.789 54.763 54.000 -0.045 0.000 0.829 122 D CB -0.170 40.615 40.800 -0.025 0.000 0.961 122 D HN 0.115 nan 8.370 nan 0.000 0.460 123 I N 0.205 120.749 120.570 -0.044 0.000 2.127 123 I HA -0.276 3.893 4.170 -0.002 0.000 0.241 123 I C 2.640 178.710 176.117 -0.079 0.000 1.075 123 I CA 1.151 62.418 61.300 -0.055 0.000 1.334 123 I CB -0.313 37.742 38.000 0.091 0.000 1.040 123 I HN 0.161 nan 8.210 nan 0.000 0.405 124 Q N 0.011 119.814 119.800 0.004 0.000 2.135 124 Q HA -0.258 4.081 4.340 -0.002 0.000 0.204 124 Q C 2.338 178.337 176.000 -0.002 0.000 0.981 124 Q CA 2.146 57.980 55.803 0.052 0.000 0.856 124 Q CB -0.057 28.712 28.738 0.053 0.000 0.902 124 Q HN 0.402 nan 8.270 nan 0.000 0.425 125 S N -0.760 114.900 115.700 -0.067 0.000 2.368 125 S HA -0.122 4.347 4.470 -0.002 0.000 0.225 125 S C 1.988 176.489 174.600 -0.166 0.000 1.030 125 S CA 1.549 59.692 58.200 -0.095 0.000 0.999 125 S CB -0.141 63.002 63.200 -0.095 0.000 0.844 125 S HN 0.401 nan 8.310 nan 0.000 0.459 126 S N 1.367 116.887 115.700 -0.300 0.000 2.368 126 S HA 0.073 4.542 4.470 -0.002 0.000 0.224 126 S C 1.768 176.193 174.600 -0.290 0.000 1.029 126 S CA 1.297 59.203 58.200 -0.491 0.000 0.988 126 S CB -0.428 62.006 63.200 -1.276 0.000 0.838 126 S HN 0.471 nan 8.310 nan 0.000 0.462 127 L N 1.318 122.440 121.223 -0.169 0.000 2.093 127 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 127 L C 2.000 178.881 176.870 0.019 0.000 1.085 127 L CA 0.935 55.767 54.840 -0.014 0.000 0.755 127 L CB -0.618 41.382 42.059 -0.099 0.000 0.904 127 L HN 0.151 nan 8.230 nan 0.000 0.435 128 D N -0.034 120.401 120.400 0.058 0.000 2.218 128 D HA -0.221 4.418 4.640 -0.002 0.000 0.204 128 D C 2.020 178.308 176.300 -0.021 0.000 0.976 128 D CA 0.972 55.030 54.000 0.096 0.000 0.853 128 D CB -0.003 40.831 40.800 0.057 0.000 0.939 128 D HN 0.402 nan 8.370 nan 0.000 0.481 129 E N -0.230 119.873 120.200 -0.162 0.000 2.153 129 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 129 E C 0.890 177.275 176.600 -0.358 0.000 0.988 129 E CA 0.856 57.061 56.400 -0.324 0.000 0.811 129 E CB 0.184 29.558 29.700 -0.543 0.000 0.746 129 E HN 0.422 nan 8.360 nan 0.000 0.466 130 H N -0.895 118.190 119.070 0.026 0.000 2.672 130 H HA 0.328 4.883 4.556 -0.002 0.000 0.277 130 H C 0.203 175.551 175.328 0.034 0.000 1.074 130 H CA -0.136 55.930 56.048 0.029 0.000 1.173 130 H CB 0.480 30.261 29.762 0.032 0.000 1.558 130 H HN 0.069 nan 8.280 nan 0.000 0.539 131 N N 0.932 119.716 118.700 0.141 0.000 3.229 131 N HA 0.029 4.768 4.740 -0.002 0.000 0.315 131 N C -0.821 174.817 175.510 0.213 0.000 1.520 131 N CA -0.506 52.647 53.050 0.170 0.000 0.769 131 N CB 2.045 40.608 38.487 0.126 0.000 1.766 131 N HN 0.131 nan 8.380 nan 0.000 0.618 132 D N -0.282 120.199 120.400 0.136 0.000 2.329 132 D HA 0.319 4.958 4.640 -0.002 0.000 0.246 132 D C -0.712 175.669 176.300 0.135 0.000 1.111 132 D CA 0.300 54.312 54.000 0.021 0.000 0.941 132 D CB 0.762 41.540 40.800 -0.036 0.000 1.169 132 D HN 0.508 nan 8.370 nan 0.000 0.441 133 Y N -2.508 117.811 120.300 0.032 0.000 2.750 133 Y HA 0.529 5.078 4.550 -0.002 0.000 0.335 133 Y C -1.397 174.523 175.900 0.034 0.000 1.252 133 Y CA -1.469 56.652 58.100 0.035 0.000 1.064 133 Y CB 0.630 39.116 38.460 0.043 0.000 1.321 133 Y HN 0.221 nan 8.280 nan 0.000 0.451 134 I N 2.789 123.494 120.570 0.225 0.000 2.336 134 I HA 0.540 4.709 4.170 -0.002 0.000 0.292 134 I C -0.311 175.959 176.117 0.255 0.000 0.991 134 I CA -0.547 60.833 61.300 0.134 0.000 1.227 134 I CB 1.766 39.822 38.000 0.093 0.000 1.366 134 I HN 0.701 nan 8.210 nan 0.000 0.466 135 S N 7.093 122.906 115.700 0.188 0.000 2.501 135 S HA 0.692 5.161 4.470 -0.002 0.000 0.301 135 S C -0.757 173.914 174.600 0.119 0.000 1.096 135 S CA -0.837 57.490 58.200 0.212 0.000 1.063 135 S CB 1.800 65.158 63.200 0.265 0.000 1.042 135 S HN 0.566 nan 8.310 nan 0.000 0.494 136 L N 2.818 124.104 121.223 0.104 0.000 2.345 136 L HA 0.435 4.774 4.340 -0.002 0.000 0.274 136 L C -0.725 176.195 176.870 0.083 0.000 0.999 136 L CA -0.222 54.669 54.840 0.086 0.000 0.849 136 L CB 1.708 43.805 42.059 0.064 0.000 1.220 136 L HN 0.835 nan 8.230 nan 0.000 0.422 137 T N 0.779 115.393 114.554 0.100 0.000 2.799 137 T HA 0.260 4.609 4.350 -0.002 0.000 0.286 137 T C 0.995 175.771 174.700 0.127 0.000 0.973 137 T CA -0.296 61.864 62.100 0.099 0.000 1.035 137 T CB 1.486 70.415 68.868 0.101 0.000 0.932 137 T HN 0.731 nan 8.240 nan 0.000 0.469 138 T N -1.087 113.526 114.554 0.097 0.000 2.971 138 T HA 0.149 4.498 4.350 -0.002 0.000 0.252 138 T C 0.902 175.672 174.700 0.116 0.000 1.022 138 T CA -0.338 61.840 62.100 0.131 0.000 0.980 138 T CB 0.111 69.000 68.868 0.035 0.000 1.044 138 T HN 0.380 nan 8.240 nan 0.000 0.501 139 S N 3.656 119.408 115.700 0.086 0.000 2.673 139 S HA 0.094 4.563 4.470 -0.002 0.000 0.308 139 S C 0.163 174.821 174.600 0.096 0.000 1.246 139 S CA -0.241 58.006 58.200 0.078 0.000 1.077 139 S CB -0.265 62.978 63.200 0.073 0.000 0.814 139 S HN 0.680 nan 8.310 nan 0.000 0.503 140 N N 3.730 122.482 118.700 0.087 0.000 2.514 140 N HA 0.284 5.023 4.740 -0.002 0.000 0.277 140 N C -2.546 172.999 175.510 0.059 0.000 1.126 140 N CA -1.760 51.342 53.050 0.087 0.000 0.978 140 N CB 0.627 39.158 38.487 0.075 0.000 1.106 140 N HN 0.223 nan 8.380 nan 0.000 0.461 141 P HA 0.044 nan 4.420 nan 0.000 0.284 141 P C 1.130 178.488 177.300 0.097 0.000 1.343 141 P CA -0.463 62.679 63.100 0.069 0.000 0.826 141 P CB 0.808 32.531 31.700 0.038 0.000 0.956 142 V N 1.779 121.773 119.914 0.132 0.000 2.250 142 V HA -0.319 3.800 4.120 -0.002 0.000 0.253 142 V C 1.803 177.960 176.094 0.104 0.000 1.065 142 V CA 2.055 64.430 62.300 0.126 0.000 1.039 142 V CB -1.564 30.341 31.823 0.136 0.000 0.647 142 V HN 0.322 nan 8.190 nan 0.000 0.446 143 D N 0.419 120.879 120.400 0.100 0.000 2.133 143 D HA -0.172 4.467 4.640 -0.002 0.000 0.192 143 D C 2.202 178.562 176.300 0.099 0.000 1.001 143 D CA 2.279 56.329 54.000 0.083 0.000 0.844 143 D CB -0.137 40.718 40.800 0.091 0.000 0.944 143 D HN 0.487 nan 8.370 nan 0.000 0.447 144 L N 0.303 121.599 121.223 0.122 0.000 2.131 144 L HA -0.055 4.284 4.340 -0.002 0.000 0.206 144 L C 2.644 179.640 176.870 0.210 0.000 1.087 144 L CA 0.288 55.239 54.840 0.185 0.000 0.767 144 L CB -0.188 41.964 42.059 0.154 0.000 0.917 144 L HN 0.023 nan 8.230 nan 0.000 0.441 145 L N -0.231 121.085 121.223 0.155 0.000 2.056 145 L HA -0.207 4.132 4.340 -0.002 0.000 0.207 145 L C 2.273 179.252 176.870 0.182 0.000 1.078 145 L CA 1.481 56.423 54.840 0.169 0.000 0.749 145 L CB -0.588 41.546 42.059 0.125 0.000 0.901 145 L HN 0.364 nan 8.230 nan 0.000 0.433 146 N N 0.449 119.230 118.700 0.134 0.000 2.166 146 N HA -0.227 4.512 4.740 -0.002 0.000 0.186 146 N C 1.991 177.568 175.510 0.113 0.000 1.019 146 N CA 1.091 54.206 53.050 0.108 0.000 0.856 146 N CB -0.030 38.495 38.487 0.064 0.000 0.993 146 N HN 0.095 nan 8.380 nan 0.000 0.426 147 R N -1.149 119.413 120.500 0.104 0.000 2.092 147 R HA -0.165 4.174 4.340 -0.002 0.000 0.231 147 R C 1.981 178.362 176.300 0.135 0.000 1.119 147 R CA 1.317 57.444 56.100 0.045 0.000 0.970 147 R CB -0.410 29.813 30.300 -0.128 0.000 0.864 147 R HN 0.400 nan 8.270 nan 0.000 0.440 148 H N 0.707 119.888 119.070 0.185 0.000 2.321 148 H HA -0.083 4.472 4.556 -0.002 0.000 0.300 148 H C 1.925 177.333 175.328 0.135 0.000 1.087 148 H CA 2.064 58.275 56.048 0.270 0.000 1.319 148 H CB -0.326 29.599 29.762 0.271 0.000 1.379 148 H HN 0.149 nan 8.280 nan 0.000 0.501 149 L N -0.734 120.561 121.223 0.120 0.000 2.129 149 L HA -0.247 4.092 4.340 -0.002 0.000 0.212 149 L C 2.262 179.135 176.870 0.005 0.000 1.087 149 L CA 1.661 56.517 54.840 0.027 0.000 0.757 149 L CB -0.566 41.547 42.059 0.090 0.000 0.896 149 L HN 0.372 nan 8.230 nan 0.000 0.434 150 Y N 0.617 120.884 120.300 -0.055 0.000 2.184 150 Y HA -0.170 4.379 4.550 -0.002 0.000 0.290 150 Y C 2.537 178.384 175.900 -0.088 0.000 1.129 150 Y CA 1.325 59.378 58.100 -0.079 0.000 1.144 150 Y CB -0.066 38.340 38.460 -0.089 0.000 0.995 150 Y HN 0.093 nan 8.280 nan 0.000 0.513 151 E N 0.736 120.724 120.200 -0.352 0.000 2.031 151 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 151 E C 2.411 178.809 176.600 -0.336 0.000 0.994 151 E CA 1.387 57.551 56.400 -0.393 0.000 0.800 151 E CB -0.920 28.754 29.700 -0.043 0.000 0.752 151 E HN 0.550 nan 8.360 nan 0.000 0.447 152 A N 1.587 124.225 122.820 -0.302 0.000 2.067 152 A HA 0.065 4.384 4.320 -0.002 0.000 0.219 152 A C 1.532 178.985 177.584 -0.219 0.000 1.158 152 A CA 1.248 53.118 52.037 -0.279 0.000 0.661 152 A CB -0.591 18.168 19.000 -0.402 0.000 0.801 152 A HN 0.218 nan 8.150 nan 0.000 0.452 153 G N -1.600 107.060 108.800 -0.233 0.000 2.537 153 G HA2 0.430 4.389 3.960 -0.002 0.000 0.297 153 G HA3 0.430 4.389 3.960 -0.002 0.000 0.297 153 G C -0.284 174.497 174.900 -0.199 0.000 1.310 153 G CA -0.043 44.951 45.100 -0.176 0.000 1.027 153 G HN 0.158 nan 8.290 nan 0.000 0.505 154 D N -0.811 119.507 120.400 -0.138 0.000 2.513 154 D HA 0.118 4.757 4.640 -0.002 0.000 0.222 154 D C 0.687 176.937 176.300 -0.083 0.000 1.210 154 D CA -0.043 53.888 54.000 -0.116 0.000 0.825 154 D CB 1.007 41.757 40.800 -0.084 0.000 1.037 154 D HN 0.205 nan 8.370 nan 0.000 0.506 155 R N 0.571 121.023 120.500 -0.081 0.000 2.528 155 R HA 0.425 4.764 4.340 -0.002 0.000 0.271 155 R C 0.247 176.580 176.300 0.056 0.000 1.056 155 R CA -0.313 55.751 56.100 -0.059 0.000 1.117 155 R CB 1.265 31.474 30.300 -0.152 0.000 1.085 155 R HN -0.169 nan 8.270 nan 0.000 0.530 156 S N 1.265 116.986 115.700 0.035 0.000 2.565 156 S HA 0.031 4.500 4.470 -0.002 0.000 0.276 156 S C 1.379 175.992 174.600 0.021 0.000 1.326 156 S CA -0.541 57.701 58.200 0.070 0.000 1.045 156 S CB 1.069 64.273 63.200 0.008 0.000 0.918 156 S HN 0.636 nan 8.310 nan 0.000 0.505 157 R N 2.039 122.486 120.500 -0.087 0.000 2.154 157 R HA -0.211 4.128 4.340 -0.002 0.000 0.248 157 R C 0.932 177.118 176.300 -0.189 0.000 1.155 157 R CA 1.882 57.787 56.100 -0.326 0.000 0.979 157 R CB -0.495 29.462 30.300 -0.571 0.000 0.869 157 R HN 0.472 nan 8.270 nan 0.000 0.452 158 E N 0.745 120.873 120.200 -0.121 0.000 2.160 158 E HA -0.162 4.187 4.350 -0.002 0.000 0.195 158 E C 2.070 178.628 176.600 -0.069 0.000 0.991 158 E CA 1.630 57.976 56.400 -0.090 0.000 0.810 158 E CB -0.100 29.563 29.700 -0.061 0.000 0.742 158 E HN 0.381 nan 8.360 nan 0.000 0.466 159 Q N -0.619 119.143 119.800 -0.064 0.000 2.424 159 Q HA 0.129 4.468 4.340 -0.002 0.000 0.204 159 Q C 0.390 176.363 176.000 -0.045 0.000 0.933 159 Q CA 0.379 56.149 55.803 -0.056 0.000 0.929 159 Q CB 0.615 29.301 28.738 -0.088 0.000 1.037 159 Q HN 0.131 nan 8.270 nan 0.000 0.511 160 V N 2.151 122.038 119.914 -0.044 0.000 2.259 160 V HA 0.416 4.535 4.120 -0.002 0.000 0.267 160 V C -0.258 175.819 176.094 -0.028 0.000 1.051 160 V CA -0.311 61.984 62.300 -0.009 0.000 0.830 160 V CB 0.258 32.108 31.823 0.045 0.000 1.080 160 V HN 0.343 nan 8.190 nan 0.000 0.467 161 I N 3.307 123.877 120.570 -0.000 0.000 2.404 161 I HA 0.668 4.837 4.170 -0.002 0.000 0.293 161 I C 0.893 177.023 176.117 0.023 0.000 0.992 161 I CA -0.352 60.943 61.300 -0.010 0.000 1.149 161 I CB 1.844 39.843 38.000 -0.003 0.000 1.315 161 I HN 0.582 nan 8.210 nan 0.000 0.446 162 G N 4.991 113.790 108.800 -0.002 0.000 2.348 162 G HA2 0.501 4.460 3.960 -0.002 0.000 0.312 162 G HA3 0.501 4.460 3.960 -0.002 0.000 0.312 162 G C -1.289 173.622 174.900 0.018 0.000 1.126 162 G CA -0.317 44.799 45.100 0.027 0.000 0.865 162 G HN 0.456 nan 8.290 nan 0.000 0.474 163 F N 2.347 122.253 119.950 -0.072 0.000 2.421 163 F HA 0.642 5.168 4.527 -0.002 0.000 0.337 163 F C 0.860 176.517 175.800 -0.238 0.000 1.105 163 F CA 0.715 58.642 58.000 -0.122 0.000 1.049 163 F CB 2.106 41.052 39.000 -0.090 0.000 1.139 163 F HN 0.702 nan 8.300 nan 0.000 0.479 164 G N 2.972 110.939 108.800 -1.388 0.000 4.081 164 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.192 164 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.192 164 G C 1.223 175.508 174.900 -1.026 0.000 0.917 164 G CA 0.213 44.436 45.100 -1.462 0.000 0.915 164 G HN 1.082 nan 8.290 nan 0.000 0.330 165 G N 1.160 109.573 108.800 -0.645 0.000 2.469 165 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.219 165 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.219 165 G C 1.671 176.370 174.900 -0.335 0.000 1.150 165 G CA 1.970 46.851 45.100 -0.365 0.000 0.763 165 G HN 0.664 nan 8.290 nan 0.000 0.561 166 R N 0.075 120.293 120.500 -0.470 0.000 2.189 166 R HA 0.076 4.415 4.340 -0.002 0.000 0.223 166 R C 2.210 178.429 176.300 -0.135 0.000 1.092 166 R CA 1.214 57.164 56.100 -0.250 0.000 0.989 166 R CB -0.511 29.685 30.300 -0.173 0.000 0.876 166 R HN 0.394 nan 8.270 nan 0.000 0.457 167 L N 0.013 121.069 121.223 -0.279 0.000 2.127 167 L HA 0.070 4.409 4.340 -0.002 0.000 0.203 167 L C 1.056 177.948 176.870 0.037 0.000 1.080 167 L CA 1.802 56.645 54.840 0.004 0.000 0.768 167 L CB -0.449 41.655 42.059 0.074 0.000 0.924 167 L HN 0.096 nan 8.230 nan 0.000 0.444 168 D N -0.352 120.038 120.400 -0.018 0.000 2.144 168 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 168 D C 2.138 178.479 176.300 0.068 0.000 0.984 168 D CA 1.620 55.648 54.000 0.047 0.000 0.834 168 D CB -0.112 40.705 40.800 0.029 0.000 0.955 168 D HN 0.387 nan 8.370 nan 0.000 0.465 169 S N 0.691 116.420 115.700 0.049 0.000 2.402 169 S HA -0.060 4.409 4.470 -0.002 0.000 0.229 169 S C 2.130 176.841 174.600 0.186 0.000 1.021 169 S CA 0.855 59.139 58.200 0.139 0.000 0.974 169 S CB -0.079 63.177 63.200 0.095 0.000 0.800 169 S HN 0.366 nan 8.310 nan 0.000 0.484 170 A N 2.170 125.079 122.820 0.148 0.000 1.877 170 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 170 A C 2.165 179.873 177.584 0.206 0.000 1.186 170 A CA 1.237 53.373 52.037 0.166 0.000 0.620 170 A CB -0.447 18.648 19.000 0.157 0.000 0.822 170 A HN 0.401 nan 8.150 nan 0.000 0.443 171 R N -1.976 118.651 120.500 0.211 0.000 2.081 171 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 171 R C 1.984 178.465 176.300 0.303 0.000 1.131 171 R CA 1.514 57.766 56.100 0.254 0.000 0.960 171 R CB -0.483 29.939 30.300 0.203 0.000 0.856 171 R HN 0.544 nan 8.270 nan 0.000 0.436 172 F N 1.916 121.909 119.950 0.071 0.000 2.134 172 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 172 F C 2.055 177.884 175.800 0.049 0.000 1.097 172 F CA 1.432 59.442 58.000 0.017 0.000 1.264 172 F CB -0.122 38.843 39.000 -0.059 0.000 1.001 172 F HN -0.150 nan 8.300 nan 0.000 0.479 173 R N -1.466 119.087 120.500 0.088 0.000 2.092 173 R HA -0.216 4.123 4.340 -0.002 0.000 0.231 173 R C 2.180 178.522 176.300 0.069 0.000 1.119 173 R CA 1.597 57.689 56.100 -0.013 0.000 0.970 173 R CB -1.163 29.172 30.300 0.058 0.000 0.864 173 R HN 0.400 nan 8.270 nan 0.000 0.440 174 Y N 2.141 122.469 120.300 0.047 0.000 2.097 174 Y HA -0.240 4.309 4.550 -0.002 0.000 0.282 174 Y C 2.174 178.115 175.900 0.067 0.000 1.152 174 Y CA 1.576 59.713 58.100 0.062 0.000 1.136 174 Y CB -0.563 37.946 38.460 0.082 0.000 0.975 174 Y HN -0.108 nan 8.280 nan 0.000 0.498 175 V N -1.330 118.467 119.914 -0.195 0.000 2.626 175 V HA -0.199 3.920 4.120 -0.002 0.000 0.252 175 V C 2.287 178.319 176.094 -0.103 0.000 1.067 175 V CA 1.749 63.898 62.300 -0.253 0.000 1.081 175 V CB -1.161 30.637 31.823 -0.042 0.000 0.686 175 V HN 0.448 nan 8.190 nan 0.000 0.468 176 L N 1.887 123.072 121.223 -0.063 0.000 2.017 176 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 176 L C 3.044 180.023 176.870 0.181 0.000 1.073 176 L CA 2.065 56.945 54.840 0.068 0.000 0.745 176 L CB -0.681 41.281 42.059 -0.161 0.000 0.894 176 L HN 0.606 nan 8.230 nan 0.000 0.432 177 S N -1.194 114.534 115.700 0.047 0.000 2.419 177 S HA -0.148 4.321 4.470 -0.002 0.000 0.233 177 S C 1.756 176.380 174.600 0.041 0.000 1.016 177 S CA 0.815 59.059 58.200 0.073 0.000 0.974 177 S CB -0.258 62.985 63.200 0.073 0.000 0.786 177 S HN 0.376 nan 8.310 nan 0.000 0.492 178 E N 1.366 121.513 120.200 -0.087 0.000 2.046 178 E HA -0.071 4.278 4.350 -0.002 0.000 0.190 178 E C 2.152 178.721 176.600 -0.052 0.000 0.982 178 E CA 1.278 57.609 56.400 -0.114 0.000 0.800 178 E CB -0.452 29.084 29.700 -0.272 0.000 0.756 178 E HN 0.646 nan 8.360 nan 0.000 0.449 179 E N 0.170 120.343 120.200 -0.046 0.000 2.153 179 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 179 E C 1.345 177.799 176.600 -0.243 0.000 0.988 179 E CA 1.042 57.365 56.400 -0.128 0.000 0.811 179 E CB -0.230 29.394 29.700 -0.126 0.000 0.746 179 E HN 0.171 nan 8.360 nan 0.000 0.466 180 F N -0.057 119.890 119.950 -0.005 0.000 2.721 180 F HA 0.202 4.728 4.527 -0.002 0.000 0.301 180 F C 0.369 176.165 175.800 -0.006 0.000 1.096 180 F CA 0.420 58.419 58.000 -0.001 0.000 1.308 180 F CB 0.273 39.275 39.000 0.002 0.000 1.086 180 F HN -0.093 nan 8.300 nan 0.000 0.587 181 D N 0.888 121.365 120.400 0.129 0.000 2.705 181 D HA -0.152 4.487 4.640 -0.002 0.000 0.240 181 D C -0.410 175.947 176.300 0.095 0.000 1.137 181 D CA 0.683 54.733 54.000 0.083 0.000 0.677 181 D CB -0.839 39.993 40.800 0.053 0.000 1.049 181 D HN 0.330 nan 8.370 nan 0.000 0.427 182 A N 0.481 123.364 122.820 0.104 0.000 2.469 182 A HA 0.820 5.139 4.320 -0.002 0.000 0.299 182 A C -2.662 174.957 177.584 0.059 0.000 1.098 182 A CA -1.459 50.621 52.037 0.072 0.000 0.737 182 A CB 1.410 20.445 19.000 0.059 0.000 1.312 182 A HN 0.115 nan 8.150 nan 0.000 0.414 183 P HA 0.088 nan 4.420 nan 0.000 0.264 183 P C 0.967 178.294 177.300 0.045 0.000 1.193 183 P CA -0.049 63.077 63.100 0.044 0.000 0.763 183 P CB 0.828 32.545 31.700 0.030 0.000 0.810 184 V N 3.619 123.573 119.914 0.066 0.000 2.594 184 V HA -0.251 3.868 4.120 -0.002 0.000 0.253 184 V C 1.641 177.762 176.094 0.045 0.000 1.069 184 V CA 1.951 64.294 62.300 0.071 0.000 1.082 184 V CB -0.724 31.171 31.823 0.119 0.000 0.680 184 V HN 0.548 nan 8.190 nan 0.000 0.469 185 Q N -0.425 119.397 119.800 0.038 0.000 2.482 185 Q HA -0.028 4.311 4.340 -0.002 0.000 0.209 185 Q C 0.968 176.975 176.000 0.012 0.000 0.961 185 Q CA 0.640 56.460 55.803 0.028 0.000 0.945 185 Q CB -0.057 28.696 28.738 0.026 0.000 1.012 185 Q HN 0.595 nan 8.270 nan 0.000 0.515 186 N N -0.630 118.072 118.700 0.003 0.000 2.230 186 N HA 0.070 4.809 4.740 -0.002 0.000 0.202 186 N C -0.964 174.519 175.510 -0.044 0.000 1.119 186 N CA 0.160 53.201 53.050 -0.016 0.000 0.851 186 N CB 1.175 39.654 38.487 -0.013 0.000 0.990 186 N HN -0.113 nan 8.380 nan 0.000 0.497 187 V N 0.698 120.589 119.914 -0.038 0.000 2.448 187 V HA 0.334 4.452 4.120 -0.002 0.000 0.295 187 V C -0.182 175.878 176.094 -0.056 0.000 1.025 187 V CA -0.959 61.295 62.300 -0.077 0.000 0.859 187 V CB 2.234 34.008 31.823 -0.082 0.000 0.988 187 V HN 0.054 nan 8.190 nan 0.000 0.431 188 E N 3.283 123.439 120.200 -0.073 0.000 2.145 188 E HA 0.682 5.031 4.350 -0.002 0.000 0.262 188 E C -0.288 176.287 176.600 -0.041 0.000 0.883 188 E CA -0.355 56.025 56.400 -0.033 0.000 0.748 188 E CB 1.539 31.223 29.700 -0.027 0.000 1.140 188 E HN 0.881 nan 8.360 nan 0.000 0.417 189 G N 2.154 110.953 108.800 -0.001 0.000 2.659 189 G HA2 0.599 4.558 3.960 -0.002 0.000 0.296 189 G HA3 0.599 4.558 3.960 -0.002 0.000 0.296 189 G C -1.065 174.000 174.900 0.275 0.000 1.369 189 G CA -0.390 44.748 45.100 0.062 0.000 0.937 189 G HN 0.372 nan 8.290 nan 0.000 0.485 190 T N 0.955 115.748 114.554 0.399 0.000 2.916 190 T HA 0.524 4.873 4.350 -0.002 0.000 0.305 190 T C -0.975 173.771 174.700 0.077 0.000 1.119 190 T CA -0.430 61.837 62.100 0.278 0.000 1.008 190 T CB 1.525 70.609 68.868 0.361 0.000 1.129 190 T HN 0.351 nan 8.240 nan 0.000 0.480 191 I N 3.479 124.015 120.570 -0.057 0.000 2.406 191 I HA 0.513 4.682 4.170 -0.002 0.000 0.290 191 I C -0.163 175.862 176.117 -0.155 0.000 0.999 191 I CA -0.643 60.529 61.300 -0.214 0.000 1.124 191 I CB 1.221 39.079 38.000 -0.237 0.000 1.289 191 I HN 0.515 nan 8.210 nan 0.000 0.441 192 L N 3.931 125.051 121.223 -0.172 0.000 2.391 192 L HA 0.932 5.271 4.340 -0.002 0.000 0.266 192 L C 0.952 177.747 176.870 -0.124 0.000 1.035 192 L CA -0.588 54.154 54.840 -0.164 0.000 0.877 192 L CB 1.313 43.239 42.059 -0.222 0.000 1.504 192 L HN 0.786 nan 8.230 nan 0.000 0.503 193 G N 0.397 109.189 108.800 -0.013 0.000 2.584 193 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.229 193 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.229 193 G C -0.417 174.487 174.900 0.007 0.000 1.320 193 G CA 0.041 45.103 45.100 -0.063 0.000 0.891 193 G HN 0.816 nan 8.290 nan 0.000 0.573 194 E N 0.009 120.154 120.200 -0.091 0.000 2.392 194 E HA 0.275 4.624 4.350 -0.002 0.000 0.264 194 E C 0.118 176.718 176.600 -0.001 0.000 1.024 194 E CA -0.156 56.228 56.400 -0.026 0.000 0.903 194 E CB 0.280 29.932 29.700 -0.079 0.000 0.963 194 E HN 0.736 nan 8.360 nan 0.000 0.432 195 H N 3.573 122.606 119.070 -0.062 0.000 3.014 195 H HA 0.416 4.971 4.556 -0.002 0.000 0.266 195 H C -0.034 175.262 175.328 -0.053 0.000 1.455 195 H CA 0.836 56.838 56.048 -0.077 0.000 1.402 195 H CB -0.064 29.649 29.762 -0.082 0.000 1.626 195 H HN 0.664 nan 8.280 nan 0.000 0.520 196 G N 3.333 111.981 108.800 -0.252 0.000 2.591 196 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.104 196 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.104 196 G C 0.131 174.939 174.900 -0.153 0.000 1.097 196 G CA 0.050 45.004 45.100 -0.243 0.000 1.076 196 G HN 0.430 nan 8.290 nan 0.000 0.485 197 D N 0.433 120.762 120.400 -0.117 0.000 2.123 197 D HA 0.240 4.879 4.640 -0.002 0.000 0.200 197 D C 2.014 178.252 176.300 -0.102 0.000 0.976 197 D CA 1.763 55.706 54.000 -0.095 0.000 0.831 197 D CB -0.145 40.609 40.800 -0.076 0.000 0.974 197 D HN 0.703 nan 8.370 nan 0.000 0.469 198 A N 0.981 123.730 122.820 -0.118 0.000 3.197 198 A HA 0.195 4.514 4.320 -0.002 0.000 0.263 198 A C 0.376 177.854 177.584 -0.176 0.000 1.524 198 A CA -0.463 51.486 52.037 -0.147 0.000 1.176 198 A CB -0.969 17.929 19.000 -0.169 0.000 1.096 198 A HN 0.419 nan 8.150 nan 0.000 0.655 199 Q N -0.664 119.044 119.800 -0.154 0.000 2.471 199 Q HA 0.479 4.818 4.340 -0.002 0.000 0.223 199 Q C -0.902 174.973 176.000 -0.207 0.000 1.045 199 Q CA -0.310 55.393 55.803 -0.168 0.000 0.956 199 Q CB 0.900 29.546 28.738 -0.153 0.000 1.249 199 Q HN 0.142 nan 8.270 nan 0.000 0.549 200 V N 1.839 121.615 119.914 -0.229 0.000 2.465 200 V HA 0.287 4.405 4.120 -0.002 0.000 0.263 200 V C -2.432 173.495 176.094 -0.278 0.000 0.981 200 V CA -1.642 60.506 62.300 -0.254 0.000 0.838 200 V CB 0.880 32.553 31.823 -0.250 0.000 1.068 200 V HN 0.737 nan 8.190 nan 0.000 0.458 201 P HA 0.064 nan 4.420 nan 0.000 0.264 201 P C 0.182 177.263 177.300 -0.365 0.000 1.229 201 P CA 0.330 63.035 63.100 -0.657 0.000 0.780 201 P CB 0.623 31.806 31.700 -0.863 0.000 0.808 202 V N 5.377 125.162 119.914 -0.215 0.000 2.071 202 V HA 0.035 4.154 4.120 -0.002 0.000 0.254 202 V C 1.143 177.331 176.094 0.157 0.000 1.456 202 V CA 0.316 62.658 62.300 0.070 0.000 1.383 202 V CB -1.764 30.195 31.823 0.227 0.000 1.433 202 V HN 0.503 nan 8.190 nan 0.000 0.499 203 F N 1.923 121.982 119.950 0.182 0.000 2.250 203 F HA -0.200 4.326 4.527 -0.001 0.000 0.301 203 F C 2.670 178.650 175.800 0.300 0.000 1.077 203 F CA 1.708 59.822 58.000 0.188 0.000 1.348 203 F CB -0.334 38.696 39.000 0.050 0.000 1.040 203 F HN 0.571 nan 8.300 nan 0.000 0.509 204 S N -0.463 115.491 115.700 0.424 0.000 2.442 204 S HA -0.150 4.319 4.470 -0.002 0.000 0.236 204 S C 1.528 176.251 174.600 0.205 0.000 1.007 204 S CA 0.942 59.327 58.200 0.307 0.000 0.965 204 S CB -0.344 63.003 63.200 0.244 0.000 0.773 204 S HN 0.438 nan 8.310 nan 0.000 0.504 205 K N 0.714 121.214 120.400 0.167 0.000 2.387 205 K HA 0.343 4.662 4.320 -0.002 0.000 0.203 205 K C -0.591 176.040 176.600 0.052 0.000 1.030 205 K CA -0.168 56.143 56.287 0.040 0.000 1.099 205 K CB 0.988 33.419 32.500 -0.115 0.000 0.863 205 K HN 0.166 nan 8.250 nan 0.000 0.529 206 V N 2.346 122.355 119.914 0.158 0.000 2.599 206 V HA -0.006 4.113 4.120 -0.002 0.000 0.300 206 V C 0.221 176.335 176.094 0.033 0.000 1.034 206 V CA 0.429 62.796 62.300 0.111 0.000 1.115 206 V CB 0.466 32.433 31.823 0.239 0.000 0.934 206 V HN 0.224 nan 8.190 nan 0.000 0.485 207 R N 3.868 124.333 120.500 -0.059 0.000 2.513 207 R HA 0.698 5.037 4.340 -0.002 0.000 0.301 207 R C -1.877 174.321 176.300 -0.169 0.000 0.968 207 R CA -0.485 55.556 56.100 -0.098 0.000 0.872 207 R CB 1.957 32.212 30.300 -0.075 0.000 1.177 207 R HN 0.507 nan 8.270 nan 0.000 0.444 208 V N 5.279 125.052 119.914 -0.234 0.000 2.443 208 V HA 0.215 4.334 4.120 -0.002 0.000 0.293 208 V C 0.127 176.114 176.094 -0.178 0.000 1.021 208 V CA -0.486 61.641 62.300 -0.288 0.000 0.848 208 V CB 1.594 33.041 31.823 -0.626 0.000 0.998 208 V HN 1.018 nan 8.190 nan 0.000 0.424 209 D N 2.217 122.551 120.400 -0.111 0.000 2.877 209 D HA -0.240 4.399 4.640 -0.002 0.000 0.171 209 D C 0.671 176.936 176.300 -0.057 0.000 1.685 209 D CA 2.809 56.771 54.000 -0.063 0.000 1.617 209 D CB -0.563 40.210 40.800 -0.045 0.000 1.252 209 D HN 1.367 nan 8.370 nan 0.000 0.456 210 T N -4.165 110.345 114.554 -0.073 0.000 2.962 210 T HA -0.006 4.343 4.350 -0.002 0.000 0.281 210 T C -1.878 172.773 174.700 -0.081 0.000 1.660 210 T CA -0.233 61.826 62.100 -0.070 0.000 0.999 210 T CB -0.169 68.657 68.868 -0.070 0.000 2.164 210 T HN -0.086 nan 8.240 nan 0.000 0.531 211 D N 3.020 123.385 120.400 -0.059 0.000 2.456 211 D HA 0.398 5.037 4.640 -0.002 0.000 0.287 211 D C -1.546 174.725 176.300 -0.049 0.000 1.186 211 D CA -0.756 53.221 54.000 -0.039 0.000 0.916 211 D CB 1.131 41.923 40.800 -0.013 0.000 1.029 211 D HN 0.602 nan 8.370 nan 0.000 0.498 220 F N 1.091 121.068 119.950 0.045 0.000 2.518 220 F HA 0.305 4.831 4.527 -0.002 0.000 0.323 220 F C 0.840 176.576 175.800 -0.106 0.000 1.129 220 F CA -0.676 57.307 58.000 -0.028 0.000 0.920 220 F CB 1.863 40.799 39.000 -0.108 0.000 1.160 220 F HN 0.292 nan 8.300 nan 0.000 0.440 221 S N 1.139 116.869 115.700 0.050 0.000 2.603 221 S HA 0.387 4.856 4.470 -0.002 0.000 0.268 221 S C 1.291 175.847 174.600 -0.072 0.000 1.317 221 S CA -0.236 57.950 58.200 -0.023 0.000 1.012 221 S CB 1.435 64.619 63.200 -0.026 0.000 0.926 221 S HN 0.883 nan 8.310 nan 0.000 0.539 222 G N 0.889 109.617 108.800 -0.121 0.000 2.513 222 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.219 222 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.219 222 G C 1.241 176.067 174.900 -0.123 0.000 1.160 222 G CA 1.337 46.332 45.100 -0.174 0.000 0.767 222 G HN 1.006 nan 8.290 nan 0.000 0.571 223 D N 0.716 121.072 120.400 -0.073 0.000 2.123 223 D HA -0.094 4.545 4.640 -0.002 0.000 0.196 223 D C 2.207 178.489 176.300 -0.030 0.000 0.992 223 D CA 1.671 55.644 54.000 -0.045 0.000 0.833 223 D CB -0.556 40.226 40.800 -0.031 0.000 0.954 223 D HN 0.591 nan 8.370 nan 0.000 0.455 224 E N 0.027 120.219 120.200 -0.014 0.000 2.058 224 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 224 E C 2.438 179.051 176.600 0.021 0.000 0.997 224 E CA 1.261 57.690 56.400 0.049 0.000 0.801 224 E CB -0.059 29.724 29.700 0.139 0.000 0.746 224 E HN 0.500 nan 8.360 nan 0.000 0.450 225 K N 0.532 120.833 120.400 -0.165 0.000 2.026 225 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 225 K C 2.301 178.863 176.600 -0.063 0.000 1.048 225 K CA 1.336 57.375 56.287 -0.413 0.000 0.929 225 K CB -0.112 31.911 32.500 -0.793 0.000 0.713 225 K HN -0.066 nan 8.250 nan 0.000 0.439 226 E N 0.740 120.909 120.200 -0.052 0.000 2.265 226 E HA -0.141 4.208 4.350 -0.002 0.000 0.196 226 E C 1.968 178.593 176.600 0.042 0.000 0.996 226 E CA 0.918 57.325 56.400 0.010 0.000 0.832 226 E CB -0.149 29.544 29.700 -0.011 0.000 0.756 226 E HN 0.306 nan 8.360 nan 0.000 0.491 227 Q N -0.505 119.321 119.800 0.044 0.000 2.096 227 Q HA 0.149 4.488 4.340 -0.002 0.000 0.197 227 Q C 2.436 178.494 176.000 0.097 0.000 0.964 227 Q CA 0.854 56.690 55.803 0.056 0.000 0.838 227 Q CB -0.288 28.475 28.738 0.041 0.000 0.906 227 Q HN 0.398 nan 8.270 nan 0.000 0.444 228 L N 0.260 121.577 121.223 0.156 0.000 2.093 228 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 228 L C 2.239 179.253 176.870 0.240 0.000 1.085 228 L CA 0.694 55.673 54.840 0.232 0.000 0.755 228 L CB -0.292 41.996 42.059 0.381 0.000 0.904 228 L HN 0.172 nan 8.230 nan 0.000 0.435 229 L N -0.933 120.433 121.223 0.239 0.000 2.275 229 L HA -0.089 4.250 4.340 -0.002 0.000 0.215 229 L C 2.467 179.401 176.870 0.107 0.000 1.119 229 L CA 0.967 55.910 54.840 0.172 0.000 0.790 229 L CB -0.914 41.241 42.059 0.160 0.000 0.919 229 L HN 0.319 nan 8.230 nan 0.000 0.443 230 G N -0.451 108.406 108.800 0.094 0.000 2.408 230 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.215 230 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.215 230 G C 1.075 176.016 174.900 0.069 0.000 1.156 230 G CA 0.334 45.474 45.100 0.065 0.000 0.793 230 G HN 0.257 nan 8.290 nan 0.000 0.535 231 D N 0.307 120.756 120.400 0.081 0.000 2.117 231 D HA -0.089 4.550 4.640 -0.002 0.000 0.197 231 D C 2.360 178.717 176.300 0.096 0.000 0.987 231 D CA 0.436 54.480 54.000 0.074 0.000 0.829 231 D CB -0.345 40.491 40.800 0.060 0.000 0.961 231 D HN 0.223 nan 8.370 nan 0.000 0.460 232 L N 0.934 122.230 121.223 0.120 0.000 1.989 232 L HA -0.240 4.099 4.340 -0.002 0.000 0.211 232 L C 2.304 179.234 176.870 0.101 0.000 1.071 232 L CA 1.914 56.834 54.840 0.134 0.000 0.749 232 L CB -0.960 41.182 42.059 0.138 0.000 0.890 232 L HN -0.075 nan 8.230 nan 0.000 0.431 233 Q N -0.010 119.834 119.800 0.073 0.000 2.030 233 Q HA -0.291 4.048 4.340 -0.002 0.000 0.204 233 Q C 2.259 178.293 176.000 0.057 0.000 0.986 233 Q CA 2.456 58.289 55.803 0.050 0.000 0.843 233 Q CB -0.545 28.215 28.738 0.036 0.000 0.904 233 Q HN 0.667 nan 8.270 nan 0.000 0.420 234 E N -0.796 119.442 120.200 0.063 0.000 2.085 234 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 234 E C 1.953 178.603 176.600 0.083 0.000 0.994 234 E CA 1.296 57.734 56.400 0.063 0.000 0.801 234 E CB -0.359 29.377 29.700 0.060 0.000 0.743 234 E HN 0.409 nan 8.360 nan 0.000 0.453 235 S N -0.685 115.083 115.700 0.113 0.000 2.382 235 S HA -0.140 4.329 4.470 -0.002 0.000 0.228 235 S C 1.894 176.571 174.600 0.128 0.000 1.027 235 S CA 1.148 59.442 58.200 0.157 0.000 0.991 235 S CB -0.214 63.131 63.200 0.241 0.000 0.823 235 S HN 0.449 nan 8.310 nan 0.000 0.469 236 A N 1.167 124.050 122.820 0.105 0.000 1.968 236 A HA 0.053 4.372 4.320 -0.002 0.000 0.217 236 A C 2.128 179.745 177.584 0.056 0.000 1.169 236 A CA 1.208 53.294 52.037 0.081 0.000 0.638 236 A CB -0.432 18.608 19.000 0.066 0.000 0.812 236 A HN 0.499 nan 8.150 nan 0.000 0.446 237 M N -0.019 119.611 119.600 0.049 0.000 2.229 237 M HA -0.083 4.395 4.480 -0.002 0.000 0.264 237 M C 1.209 177.531 176.300 0.038 0.000 1.063 237 M CA 1.046 56.367 55.300 0.034 0.000 1.114 237 M CB -1.337 31.281 32.600 0.030 0.000 1.387 237 M HN 0.318 nan 8.290 nan 0.000 0.420 238 D N 0.190 120.622 120.400 0.053 0.000 2.149 238 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 238 D C 2.166 178.491 176.300 0.042 0.000 0.990 238 D CA 1.165 55.197 54.000 0.054 0.000 0.839 238 D CB 0.103 40.949 40.800 0.077 0.000 0.948 238 D HN 0.183 nan 8.370 nan 0.000 0.460 239 V N 0.627 120.567 119.914 0.042 0.000 2.446 239 V HA -0.078 4.041 4.120 -0.002 0.000 0.244 239 V C 2.508 178.606 176.094 0.006 0.000 1.039 239 V CA 0.633 62.947 62.300 0.024 0.000 1.045 239 V CB -0.082 31.760 31.823 0.033 0.000 0.681 239 V HN 0.141 nan 8.190 nan 0.000 0.459 240 I N 0.126 120.703 120.570 0.013 0.000 2.252 240 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 240 I C 2.455 178.571 176.117 -0.002 0.000 1.102 240 I CA 1.774 63.076 61.300 0.003 0.000 1.385 240 I CB -0.135 37.869 38.000 0.006 0.000 1.064 240 I HN 0.420 nan 8.210 nan 0.000 0.414 241 E N 0.188 120.391 120.200 0.005 0.000 2.094 241 E HA 0.012 4.361 4.350 -0.002 0.000 0.193 241 E C 2.269 178.872 176.600 0.004 0.000 0.950 241 E CA 0.158 56.560 56.400 0.004 0.000 0.842 241 E CB -0.032 29.673 29.700 0.008 0.000 0.816 241 E HN 0.308 nan 8.360 nan 0.000 0.465 242 R N 1.228 121.735 120.500 0.012 0.000 2.120 242 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 242 R C 2.293 178.598 176.300 0.008 0.000 1.123 242 R CA 1.255 57.364 56.100 0.014 0.000 0.975 242 R CB -0.103 30.212 30.300 0.024 0.000 0.866 242 R HN 0.011 nan 8.270 nan 0.000 0.446 243 K N -0.807 119.594 120.400 0.001 0.000 2.202 243 K HA -0.013 4.306 4.320 -0.002 0.000 0.201 243 K C 1.068 177.651 176.600 -0.028 0.000 1.051 243 K CA 1.194 57.474 56.287 -0.012 0.000 0.977 243 K CB 0.561 33.047 32.500 -0.023 0.000 0.792 243 K HN 0.223 nan 8.250 nan 0.000 0.469 244 G N -0.139 108.645 108.800 -0.028 0.000 2.238 244 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.217 244 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.217 244 G C -0.016 174.856 174.900 -0.047 0.000 0.996 244 G CA -0.020 45.060 45.100 -0.033 0.000 0.632 244 G HN 0.778 nan 8.290 nan 0.000 0.503 245 A N -0.544 122.235 122.820 -0.068 0.000 2.573 245 A HA 0.787 5.106 4.320 -0.002 0.000 0.299 245 A C -0.097 177.414 177.584 -0.121 0.000 1.060 245 A CA 0.723 52.708 52.037 -0.085 0.000 0.736 245 A CB 0.254 19.192 19.000 -0.103 0.000 1.280 245 A HN 1.874 nan 8.150 nan 0.000 0.401 246 T N -0.381 114.121 114.554 -0.087 0.000 2.870 246 T HA 0.547 4.896 4.350 -0.002 0.000 0.300 246 T C 0.366 174.963 174.700 -0.173 0.000 0.989 246 T CA 0.667 62.713 62.100 -0.090 0.000 1.139 246 T CB 1.760 70.629 68.868 0.001 0.000 0.920 246 T HN 0.830 nan 8.240 nan 0.000 0.537 247 E N 1.513 121.542 120.200 -0.286 0.000 3.635 247 E HA 0.153 4.502 4.350 -0.002 0.000 0.183 247 E C 1.107 177.576 176.600 -0.218 0.000 1.263 247 E CA -0.449 55.693 56.400 -0.430 0.000 1.427 247 E CB -0.070 29.062 29.700 -0.945 0.000 1.724 247 E HN 0.790 nan 8.360 nan 0.000 0.520 248 W N 1.289 122.601 121.300 0.019 0.000 2.363 248 W HA 0.042 4.701 4.660 -0.002 0.000 0.296 248 W C 2.067 178.610 176.519 0.040 0.000 1.212 248 W CA 0.443 57.804 57.345 0.027 0.000 1.260 248 W CB -0.537 28.936 29.460 0.021 0.000 1.131 248 W HN 0.299 nan 8.180 nan 0.000 0.530 249 G N 2.159 111.097 108.800 0.230 0.000 2.545 249 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.217 249 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.217 249 G C -0.365 174.656 174.900 0.203 0.000 1.218 249 G CA 1.656 46.874 45.100 0.196 0.000 0.787 249 G HN 0.134 nan 8.290 nan 0.000 0.571 250 P HA -0.020 nan 4.420 nan 0.000 0.216 250 P C 2.139 179.334 177.300 -0.176 0.000 1.153 250 P CA 1.975 65.100 63.100 0.042 0.000 0.844 250 P CB -0.243 31.462 31.700 0.007 0.000 0.787 251 A N 0.734 123.524 122.820 -0.050 0.000 1.884 251 A HA -0.249 4.070 4.320 -0.002 0.000 0.219 251 A C 2.529 180.120 177.584 0.012 0.000 1.197 251 A CA 2.631 54.658 52.037 -0.018 0.000 0.637 251 A CB -1.300 17.776 19.000 0.128 0.000 0.827 251 A HN 0.082 nan 8.150 nan 0.000 0.450 252 R N -0.349 120.209 120.500 0.096 0.000 2.119 252 R HA 0.033 4.372 4.340 -0.002 0.000 0.222 252 R C 2.129 178.510 176.300 0.136 0.000 1.088 252 R CA 1.610 57.775 56.100 0.108 0.000 0.984 252 R CB -1.112 29.268 30.300 0.133 0.000 0.884 252 R HN 0.400 nan 8.270 nan 0.000 0.447 253 G N -0.579 108.324 108.800 0.172 0.000 2.422 253 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.218 253 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.218 253 G C 1.309 176.331 174.900 0.203 0.000 1.140 253 G CA 0.883 46.178 45.100 0.326 0.000 0.775 253 G HN 0.224 nan 8.290 nan 0.000 0.545 254 V N 1.403 121.193 119.914 -0.206 0.000 2.323 254 V HA -0.061 4.058 4.120 -0.002 0.000 0.244 254 V C 3.286 179.349 176.094 -0.052 0.000 1.041 254 V CA 1.848 63.973 62.300 -0.292 0.000 1.025 254 V CB -0.707 30.826 31.823 -0.485 0.000 0.656 254 V HN 0.437 nan 8.190 nan 0.000 0.451 255 A N -1.179 121.632 122.820 -0.016 0.000 2.019 255 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 255 A C 2.113 179.746 177.584 0.082 0.000 1.164 255 A CA 2.076 54.121 52.037 0.012 0.000 0.644 255 A CB -0.895 18.101 19.000 -0.005 0.000 0.805 255 A HN 0.788 nan 8.150 nan 0.000 0.449 256 H N -1.200 117.877 119.070 0.011 0.000 2.363 256 H HA 0.027 4.581 4.556 -0.002 0.000 0.301 256 H C 2.083 177.434 175.328 0.039 0.000 1.074 256 H CA 1.328 57.394 56.048 0.031 0.000 1.354 256 H CB -0.065 29.737 29.762 0.067 0.000 1.397 256 H HN 0.448 nan 8.280 nan 0.000 0.516 257 M N -0.028 119.649 119.600 0.128 0.000 2.175 257 M HA -0.141 4.338 4.480 -0.002 0.000 0.264 257 M C 2.382 178.721 176.300 0.064 0.000 1.063 257 M CA 0.866 56.199 55.300 0.054 0.000 1.119 257 M CB 0.141 32.788 32.600 0.078 0.000 1.377 257 M HN 0.160 nan 8.290 nan 0.000 0.415 258 V N 0.551 120.497 119.914 0.054 0.000 2.343 258 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 258 V C 2.220 178.318 176.094 0.008 0.000 1.051 258 V CA 2.216 64.533 62.300 0.027 0.000 1.036 258 V CB -0.821 31.006 31.823 0.007 0.000 0.654 258 V HN 0.540 nan 8.190 nan 0.000 0.451 259 E N 0.250 120.450 120.200 -0.000 0.000 2.150 259 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 259 E C 2.158 178.752 176.600 -0.010 0.000 0.985 259 E CA 1.128 57.478 56.400 -0.083 0.000 0.814 259 E CB -0.175 29.461 29.700 -0.107 0.000 0.752 259 E HN 0.582 nan 8.360 nan 0.000 0.466 260 A N 0.628 123.498 122.820 0.083 0.000 2.015 260 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 260 A C 2.028 179.658 177.584 0.077 0.000 1.163 260 A CA 0.836 52.933 52.037 0.100 0.000 0.646 260 A CB -0.313 18.750 19.000 0.105 0.000 0.806 260 A HN 0.303 nan 8.150 nan 0.000 0.448 261 I N -0.782 119.822 120.570 0.057 0.000 2.277 261 I HA -0.149 4.020 4.170 -0.002 0.000 0.243 261 I C 2.293 178.451 176.117 0.068 0.000 1.094 261 I CA 0.803 62.136 61.300 0.055 0.000 1.393 261 I CB -0.257 37.771 38.000 0.046 0.000 1.078 261 I HN 0.240 nan 8.210 nan 0.000 0.417 262 L N -0.209 121.048 121.223 0.057 0.000 2.093 262 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 262 L C 2.046 179.038 176.870 0.203 0.000 1.085 262 L CA 1.471 56.364 54.840 0.089 0.000 0.755 262 L CB -0.628 41.454 42.059 0.038 0.000 0.904 262 L HN 0.346 nan 8.230 nan 0.000 0.435 263 H N -1.190 117.900 119.070 0.033 0.000 2.526 263 H HA -0.040 4.515 4.556 -0.002 0.000 0.274 263 H C 0.011 175.357 175.328 0.030 0.000 0.999 263 H CA -0.235 55.831 56.048 0.028 0.000 1.157 263 H CB 0.263 30.041 29.762 0.027 0.000 1.407 263 H HN 0.212 nan 8.280 nan 0.000 0.568 264 D N 1.383 121.872 120.400 0.147 0.000 2.740 264 D HA -0.179 4.460 4.640 -0.002 0.000 0.231 264 D C 1.480 177.831 176.300 0.085 0.000 1.194 264 D CA 0.958 55.013 54.000 0.090 0.000 0.673 264 D CB -0.838 40.002 40.800 0.066 0.000 0.995 264 D HN 0.556 nan 8.370 nan 0.000 0.411 265 T N -1.952 112.662 114.554 0.100 0.000 2.985 265 T HA 0.198 4.547 4.350 -0.002 0.000 0.266 265 T C 2.057 176.799 174.700 0.071 0.000 1.076 265 T CA 1.147 63.302 62.100 0.092 0.000 1.135 265 T CB -0.125 68.811 68.868 0.112 0.000 0.890 265 T HN 1.318 nan 8.240 nan 0.000 0.480 266 G N 1.108 109.946 108.800 0.063 0.000 2.162 266 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 266 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 266 G C -0.152 174.783 174.900 0.060 0.000 0.976 266 G CA 0.345 45.476 45.100 0.052 0.000 0.655 266 G HN 0.848 nan 8.290 nan 0.000 0.533 267 E N -0.142 120.102 120.200 0.073 0.000 2.442 267 E HA 0.318 4.667 4.350 -0.002 0.000 0.262 267 E C 0.245 176.884 176.600 0.066 0.000 1.004 267 E CA -0.176 56.275 56.400 0.084 0.000 0.928 267 E CB 0.580 30.349 29.700 0.116 0.000 0.937 267 E HN 0.117 nan 8.360 nan 0.000 0.446 268 V N 6.454 126.419 119.914 0.085 0.000 2.364 268 V HA 0.291 4.410 4.120 -0.002 0.000 0.272 268 V C 0.127 176.264 176.094 0.070 0.000 1.036 268 V CA -0.204 62.150 62.300 0.091 0.000 0.880 268 V CB 0.555 32.482 31.823 0.173 0.000 0.991 268 V HN 0.530 nan 8.190 nan 0.000 0.460 269 L N 7.158 128.380 121.223 -0.002 0.000 2.333 269 L HA 0.642 4.981 4.340 -0.002 0.000 0.263 269 L C -2.471 174.339 176.870 -0.100 0.000 1.014 269 L CA -2.016 52.793 54.840 -0.052 0.000 0.820 269 L CB 3.430 45.412 42.059 -0.128 0.000 1.352 269 L HN 0.381 nan 8.230 nan 0.000 0.421 270 P HA 0.388 nan 4.420 nan 0.000 0.285 270 P C -1.449 175.730 177.300 -0.202 0.000 1.259 270 P CA -0.166 62.821 63.100 -0.189 0.000 0.794 270 P CB 1.839 33.434 31.700 -0.175 0.000 0.940 271 A N 1.999 124.697 122.820 -0.204 0.000 2.604 271 A HA 0.528 4.847 4.320 -0.002 0.000 0.295 271 A C -0.810 176.659 177.584 -0.192 0.000 1.067 271 A CA -0.606 51.318 52.037 -0.188 0.000 0.683 271 A CB 1.212 20.133 19.000 -0.132 0.000 1.281 271 A HN 0.382 nan 8.150 nan 0.000 0.407 272 S N 0.381 115.982 115.700 -0.165 0.000 2.430 272 S HA 0.643 5.112 4.470 -0.002 0.000 0.289 272 S C -0.205 174.298 174.600 -0.163 0.000 1.143 272 S CA 0.164 58.265 58.200 -0.165 0.000 1.067 272 S CB -0.276 62.865 63.200 -0.098 0.000 0.964 272 S HN 1.982 nan 8.310 nan 0.000 0.485 273 V N 2.399 122.176 119.914 -0.230 0.000 3.181 273 V HA 0.715 4.834 4.120 -0.002 0.000 0.308 273 V C -0.618 175.302 176.094 -0.289 0.000 1.214 273 V CA -1.497 60.663 62.300 -0.232 0.000 1.053 273 V CB 1.458 33.149 31.823 -0.221 0.000 1.069 273 V HN 0.684 nan 8.190 nan 0.000 0.441 274 K N 1.498 121.694 120.400 -0.339 0.000 2.412 274 K HA 0.477 4.795 4.320 -0.002 0.000 0.281 274 K C -0.773 175.654 176.600 -0.289 0.000 1.027 274 K CA 0.115 56.187 56.287 -0.357 0.000 0.989 274 K CB -0.004 32.121 32.500 -0.625 0.000 0.935 274 K HN 0.736 nan 8.250 nan 0.000 0.475 275 L N 4.144 125.239 121.223 -0.213 0.000 2.322 275 L HA 0.419 4.758 4.340 -0.002 0.000 0.279 275 L C -0.159 176.670 176.870 -0.068 0.000 1.036 275 L CA -0.464 54.292 54.840 -0.141 0.000 0.807 275 L CB 1.599 43.588 42.059 -0.117 0.000 1.226 275 L HN 0.721 nan 8.230 nan 0.000 0.433 276 E N 1.902 122.073 120.200 -0.048 0.000 3.284 276 E HA 0.347 4.696 4.350 -0.002 0.000 0.277 276 E C 0.391 176.984 176.600 -0.012 0.000 1.218 276 E CA 0.127 56.514 56.400 -0.022 0.000 0.925 276 E CB 1.296 30.972 29.700 -0.039 0.000 1.409 276 E HN 0.954 nan 8.360 nan 0.000 0.388 277 G N 1.699 110.508 108.800 0.015 0.000 2.424 277 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.207 277 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.207 277 G C 0.172 175.073 174.900 0.001 0.000 1.061 277 G CA -0.604 44.497 45.100 0.002 0.000 0.657 277 G HN 0.364 nan 8.290 nan 0.000 0.508 278 E N 0.353 120.550 120.200 -0.005 0.000 2.708 278 E HA 0.358 4.707 4.350 -0.002 0.000 0.260 278 E C 0.749 177.439 176.600 0.151 0.000 0.937 278 E CA 0.709 57.097 56.400 -0.021 0.000 0.953 278 E CB -0.423 29.284 29.700 0.010 0.000 0.915 278 E HN 0.621 nan 8.360 nan 0.000 0.487 279 F N 0.508 120.453 119.950 -0.010 0.000 3.006 279 F HA -0.291 4.235 4.527 -0.002 0.000 0.289 279 F C 1.123 176.815 175.800 -0.181 0.000 0.772 279 F CA 1.074 59.075 58.000 0.003 0.000 1.162 279 F CB -1.756 37.346 39.000 0.170 0.000 1.382 279 F HN 0.880 nan 8.300 nan 0.000 0.406 283 E N -0.140 120.192 120.200 0.220 0.000 2.456 283 E HA 0.379 4.728 4.350 -0.002 0.000 0.278 283 E C -0.917 175.744 176.600 0.102 0.000 1.034 283 E CA -0.780 55.690 56.400 0.116 0.000 0.846 283 E CB 2.070 31.814 29.700 0.072 0.000 1.460 283 E HN 0.374 nan 8.360 nan 0.000 0.463 284 D N -0.800 119.636 120.400 0.061 0.000 2.811 284 D HA -0.180 4.459 4.640 -0.002 0.000 0.231 284 D C -1.054 175.279 176.300 0.055 0.000 1.157 284 D CA 2.098 56.132 54.000 0.056 0.000 0.716 284 D CB -0.858 39.985 40.800 0.072 0.000 1.077 284 D HN 0.634 nan 8.370 nan 0.000 0.428 285 T N -2.015 112.565 114.554 0.043 0.000 2.762 285 T HA 0.821 5.170 4.350 -0.002 0.000 0.301 285 T C -2.035 172.663 174.700 -0.004 0.000 1.299 285 T CA 0.077 62.216 62.100 0.064 0.000 1.005 285 T CB 1.472 70.439 68.868 0.165 0.000 1.377 285 T HN 0.710 nan 8.240 nan 0.000 0.504 286 A N 2.062 124.904 122.820 0.037 0.000 2.465 286 A HA 0.829 5.148 4.320 -0.002 0.000 0.292 286 A C -1.301 176.302 177.584 0.032 0.000 1.041 286 A CA -0.644 51.336 52.037 -0.096 0.000 0.718 286 A CB 0.441 19.376 19.000 -0.109 0.000 1.266 286 A HN 1.455 nan 8.150 nan 0.000 0.403 287 F N -0.073 119.808 119.950 -0.115 0.000 2.978 287 F HA 0.722 5.248 4.527 -0.001 0.000 0.324 287 F C 0.270 175.974 175.800 -0.160 0.000 1.157 287 F CA -0.625 57.297 58.000 -0.129 0.000 0.879 287 F CB 0.382 39.290 39.000 -0.153 0.000 1.364 287 F HN 0.962 nan 8.300 nan 0.000 0.465 288 G N 0.808 109.625 108.800 0.029 0.000 2.340 288 G HA2 0.524 4.483 3.960 -0.002 0.000 0.245 288 G HA3 0.524 4.483 3.960 -0.002 0.000 0.245 288 G C -0.763 173.998 174.900 -0.232 0.000 1.294 288 G CA 0.312 45.339 45.100 -0.122 0.000 0.896 288 G HN 1.674 nan 8.290 nan 0.000 0.522 289 V N 0.056 119.775 119.914 -0.324 0.000 3.216 289 V HA 0.751 4.870 4.120 -0.002 0.000 0.302 289 V C -2.980 172.919 176.094 -0.325 0.000 1.286 289 V CA -2.746 59.334 62.300 -0.365 0.000 1.048 289 V CB 2.076 33.738 31.823 -0.269 0.000 1.081 289 V HN 0.507 nan 8.190 nan 0.000 0.442 290 P HA 0.509 nan 4.420 nan 0.000 0.276 290 P C -0.750 176.434 177.300 -0.195 0.000 1.235 290 P CA -0.060 62.782 63.100 -0.430 0.000 0.772 290 P CB 1.106 32.251 31.700 -0.926 0.000 0.871 291 V N 1.220 121.059 119.914 -0.124 0.000 2.841 291 V HA 0.565 4.684 4.120 -0.002 0.000 0.310 291 V C -0.477 175.600 176.094 -0.028 0.000 1.090 291 V CA -1.222 61.033 62.300 -0.074 0.000 0.930 291 V CB 2.420 34.190 31.823 -0.090 0.000 1.014 291 V HN 0.324 nan 8.190 nan 0.000 0.425 292 R N 3.373 123.867 120.500 -0.010 0.000 2.216 292 R HA 0.590 4.929 4.340 -0.002 0.000 0.332 292 R C -0.938 175.364 176.300 0.004 0.000 1.056 292 R CA -0.520 55.588 56.100 0.013 0.000 0.901 292 R CB 0.681 30.994 30.300 0.021 0.000 1.039 292 R HN 0.867 nan 8.270 nan 0.000 0.456 293 L N 3.729 124.959 121.223 0.011 0.000 2.350 293 L HA 0.578 4.917 4.340 -0.002 0.000 0.275 293 L C 0.814 177.701 176.870 0.029 0.000 1.099 293 L CA -0.208 54.640 54.840 0.013 0.000 0.808 293 L CB 1.668 43.735 42.059 0.012 0.000 1.149 293 L HN 0.868 nan 8.230 nan 0.000 0.442 294 G N 0.159 108.976 108.800 0.028 0.000 2.554 294 G HA2 0.182 4.141 3.960 -0.002 0.000 0.306 294 G HA3 0.182 4.141 3.960 -0.002 0.000 0.306 294 G C 0.095 175.017 174.900 0.037 0.000 1.320 294 G CA -0.170 44.952 45.100 0.037 0.000 0.800 294 G HN 0.406 nan 8.290 nan 0.000 0.481 295 S N 0.167 115.891 115.700 0.040 0.000 2.407 295 S HA -0.145 4.324 4.470 -0.002 0.000 0.235 295 S C 1.893 176.511 174.600 0.031 0.000 1.036 295 S CA 1.611 59.835 58.200 0.040 0.000 1.013 295 S CB -0.169 63.053 63.200 0.037 0.000 0.820 295 S HN 0.532 nan 8.310 nan 0.000 0.476 296 N N 0.286 118.998 118.700 0.020 0.000 2.412 296 N HA 0.193 4.932 4.740 -0.002 0.000 0.184 296 N C 1.271 176.782 175.510 0.003 0.000 1.101 296 N CA 0.831 53.886 53.050 0.010 0.000 0.881 296 N CB 0.523 39.011 38.487 0.001 0.000 0.969 296 N HN 0.484 nan 8.380 nan 0.000 0.459 297 G N 0.424 109.229 108.800 0.009 0.000 3.035 297 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.242 297 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.242 297 G C -0.599 174.295 174.900 -0.010 0.000 1.524 297 G CA -0.179 44.923 45.100 0.003 0.000 1.038 297 G HN 0.057 nan 8.290 nan 0.000 0.561 298 V N 3.580 123.476 119.914 -0.029 0.000 2.405 298 V HA 0.418 4.537 4.120 -0.002 0.000 0.264 298 V C 0.656 176.731 176.094 -0.032 0.000 1.048 298 V CA -0.189 62.086 62.300 -0.040 0.000 0.966 298 V CB 1.091 32.873 31.823 -0.068 0.000 1.015 298 V HN 0.539 nan 8.190 nan 0.000 0.477 302 I N 2.368 122.900 120.570 -0.063 0.000 2.339 302 I HA 0.289 4.458 4.170 -0.002 0.000 0.290 302 I C -0.528 175.538 176.117 -0.084 0.000 0.994 302 I CA -1.147 60.107 61.300 -0.076 0.000 1.191 302 I CB 1.728 39.676 38.000 -0.087 0.000 1.343 302 I HN 0.351 nan 8.210 nan 0.000 0.458 303 V N 6.538 126.412 119.914 -0.065 0.000 2.406 303 V HA 0.168 4.287 4.120 -0.002 0.000 0.272 303 V C 0.246 176.269 176.094 -0.119 0.000 1.043 303 V CA -0.645 61.641 62.300 -0.023 0.000 0.915 303 V CB 0.850 32.750 31.823 0.129 0.000 0.988 303 V HN 0.663 nan 8.190 nan 0.000 0.466 304 E N 5.026 125.105 120.200 -0.202 0.000 1.998 304 E HA 0.161 4.510 4.350 -0.002 0.000 0.257 304 E C -0.933 175.670 176.600 0.005 0.000 1.038 304 E CA -0.489 55.592 56.400 -0.533 0.000 0.869 304 E CB 0.525 29.772 29.700 -0.756 0.000 1.135 304 E HN 0.594 nan 8.360 nan 0.000 0.430 305 W N 1.702 123.064 121.300 0.102 0.000 2.193 305 W HA 0.021 4.679 4.660 -0.002 0.000 0.338 305 W C 0.788 177.404 176.519 0.162 0.000 1.310 305 W CA -0.583 56.852 57.345 0.151 0.000 1.243 305 W CB 0.011 29.595 29.460 0.207 0.000 1.165 305 W HN 0.339 nan 8.180 nan 0.000 0.566 306 D N 2.919 123.505 120.400 0.310 0.000 2.422 306 D HA 0.256 4.895 4.640 -0.002 0.000 0.227 306 D C -0.253 176.183 176.300 0.227 0.000 1.190 306 D CA -0.002 54.125 54.000 0.212 0.000 0.905 306 D CB 0.030 40.902 40.800 0.119 0.000 1.034 306 D HN 0.118 nan 8.370 nan 0.000 0.507 307 L N 2.344 123.726 121.223 0.265 0.000 2.439 307 L HA 0.254 4.593 4.340 -0.002 0.000 0.259 307 L C 1.051 178.026 176.870 0.174 0.000 1.129 307 L CA -1.032 53.948 54.840 0.232 0.000 0.803 307 L CB 0.677 42.879 42.059 0.238 0.000 1.161 307 L HN 0.352 nan 8.230 nan 0.000 0.462 308 D N -0.718 119.786 120.400 0.173 0.000 2.377 308 D HA -0.026 4.613 4.640 -0.002 0.000 0.245 308 D C 0.380 176.772 176.300 0.154 0.000 1.196 308 D CA -0.353 53.745 54.000 0.164 0.000 0.962 308 D CB 0.646 41.564 40.800 0.198 0.000 1.127 308 D HN 0.444 nan 8.370 nan 0.000 0.471 309 D N -0.346 120.142 120.400 0.146 0.000 2.116 309 D HA -0.240 4.399 4.640 -0.002 0.000 0.193 309 D C 1.601 178.000 176.300 0.164 0.000 0.998 309 D CA 1.420 55.500 54.000 0.133 0.000 0.836 309 D CB -0.517 40.351 40.800 0.115 0.000 0.951 309 D HN 0.575 nan 8.370 nan 0.000 0.449 310 Y N 1.987 122.323 120.300 0.060 0.000 2.165 310 Y HA -0.198 4.351 4.550 -0.002 0.000 0.286 310 Y C 2.052 177.985 175.900 0.054 0.000 1.155 310 Y CA 1.707 59.837 58.100 0.050 0.000 1.164 310 Y CB -0.349 38.141 38.460 0.051 0.000 0.978 310 Y HN -0.027 nan 8.280 nan 0.000 0.513 311 E N -0.203 119.948 120.200 -0.083 0.000 2.106 311 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 311 E C 2.188 178.733 176.600 -0.091 0.000 0.984 311 E CA 1.277 57.567 56.400 -0.184 0.000 0.806 311 E CB -0.158 29.537 29.700 -0.009 0.000 0.750 311 E HN 0.652 nan 8.360 nan 0.000 0.458 312 Q N 0.092 119.901 119.800 0.015 0.000 2.170 312 Q HA -0.187 4.152 4.340 -0.002 0.000 0.203 312 Q C 2.220 178.232 176.000 0.020 0.000 0.976 312 Q CA 1.630 57.465 55.803 0.054 0.000 0.858 312 Q CB -0.279 28.513 28.738 0.090 0.000 0.907 312 Q HN 0.516 nan 8.270 nan 0.000 0.433 313 D N 1.148 121.546 120.400 -0.005 0.000 2.084 313 D HA -0.083 4.556 4.640 -0.002 0.000 0.196 313 D C 1.899 178.149 176.300 -0.085 0.000 0.985 313 D CA 1.140 55.132 54.000 -0.013 0.000 0.826 313 D CB -0.665 40.151 40.800 0.027 0.000 0.978 313 D HN 0.136 nan 8.370 nan 0.000 0.456 314 L N -0.873 120.248 121.223 -0.170 0.000 2.083 314 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 314 L C 2.934 179.647 176.870 -0.263 0.000 1.083 314 L CA 1.625 56.330 54.840 -0.225 0.000 0.752 314 L CB -0.456 41.411 42.059 -0.321 0.000 0.899 314 L HN 0.346 nan 8.230 nan 0.000 0.433 315 M N 0.049 119.498 119.600 -0.252 0.000 2.077 315 M HA -0.175 4.303 4.480 -0.002 0.000 0.261 315 M C 2.431 178.455 176.300 -0.461 0.000 1.070 315 M CA 2.019 57.095 55.300 -0.374 0.000 1.125 315 M CB -0.106 32.372 32.600 -0.204 0.000 1.339 315 M HN 0.220 nan 8.290 nan 0.000 0.409 316 A N 0.198 122.906 122.820 -0.185 0.000 1.940 316 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 316 A C 1.625 179.064 177.584 -0.243 0.000 1.176 316 A CA 2.261 54.202 52.037 -0.160 0.000 0.631 316 A CB -1.090 17.974 19.000 0.106 0.000 0.814 316 A HN 0.586 nan 8.150 nan 0.000 0.446 317 D N 0.010 120.288 120.400 -0.205 0.000 2.106 317 D HA -0.110 4.529 4.640 -0.002 0.000 0.191 317 D C 2.264 178.409 176.300 -0.259 0.000 0.997 317 D CA 1.860 55.749 54.000 -0.185 0.000 0.834 317 D CB -0.396 40.310 40.800 -0.156 0.000 0.956 317 D HN 0.421 nan 8.370 nan 0.000 0.448 318 A N 0.626 123.211 122.820 -0.392 0.000 1.898 318 A HA 0.013 4.332 4.320 -0.002 0.000 0.216 318 A C 2.279 179.535 177.584 -0.547 0.000 1.181 318 A CA 2.231 53.980 52.037 -0.479 0.000 0.620 318 A CB -0.868 17.732 19.000 -0.668 0.000 0.819 318 A HN 0.234 nan 8.150 nan 0.000 0.442 319 A N -0.572 121.793 122.820 -0.758 0.000 1.873 319 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 319 A C 2.207 179.650 177.584 -0.235 0.000 1.193 319 A CA 2.912 54.607 52.037 -0.569 0.000 0.629 319 A CB -1.270 17.186 19.000 -0.906 0.000 0.826 319 A HN 0.765 nan 8.150 nan 0.000 0.447 320 E N 0.200 120.279 120.200 -0.202 0.000 2.031 320 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 320 E C 2.112 178.673 176.600 -0.065 0.000 0.994 320 E CA 1.959 58.307 56.400 -0.087 0.000 0.800 320 E CB -0.759 28.902 29.700 -0.064 0.000 0.752 320 E HN 0.735 nan 8.360 nan 0.000 0.447 321 K N -0.164 120.180 120.400 -0.094 0.000 2.034 321 K HA -0.168 4.151 4.320 -0.002 0.000 0.214 321 K C 2.362 178.943 176.600 -0.031 0.000 1.051 321 K CA 1.952 58.200 56.287 -0.065 0.000 0.931 321 K CB -0.432 32.014 32.500 -0.089 0.000 0.715 321 K HN 0.400 nan 8.250 nan 0.000 0.446 322 L N 0.660 121.863 121.223 -0.034 0.000 2.217 322 L HA -0.112 4.227 4.340 -0.002 0.000 0.211 322 L C 2.729 179.648 176.870 0.083 0.000 1.107 322 L CA 1.032 55.889 54.840 0.029 0.000 0.783 322 L CB -0.302 41.781 42.059 0.040 0.000 0.919 322 L HN 0.322 nan 8.230 nan 0.000 0.442 323 S N -0.315 115.420 115.700 0.059 0.000 2.371 323 S HA -0.174 4.295 4.470 -0.002 0.000 0.224 323 S C 1.637 176.299 174.600 0.104 0.000 1.029 323 S CA 1.369 59.627 58.200 0.096 0.000 0.978 323 S CB -0.112 63.129 63.200 0.068 0.000 0.833 323 S HN 0.386 nan 8.310 nan 0.000 0.466 324 D N 1.161 121.594 120.400 0.055 0.000 2.117 324 D HA -0.065 4.574 4.640 -0.002 0.000 0.198 324 D C 2.259 178.580 176.300 0.035 0.000 0.982 324 D CA 1.005 55.029 54.000 0.039 0.000 0.828 324 D CB -0.528 40.279 40.800 0.012 0.000 0.967 324 D HN 0.564 nan 8.370 nan 0.000 0.464 325 Q N -0.591 119.231 119.800 0.037 0.000 2.096 325 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 325 Q C 2.074 178.084 176.000 0.016 0.000 0.982 325 Q CA 1.123 56.938 55.803 0.020 0.000 0.850 325 Q CB -0.216 28.536 28.738 0.024 0.000 0.901 325 Q HN 0.378 nan 8.270 nan 0.000 0.422 326 Y N 1.687 121.990 120.300 0.004 0.000 2.145 326 Y HA -0.256 4.293 4.550 -0.002 0.000 0.286 326 Y C 2.017 177.923 175.900 0.011 0.000 1.145 326 Y CA 1.854 59.962 58.100 0.013 0.000 1.148 326 Y CB -0.197 38.288 38.460 0.043 0.000 0.981 326 Y HN 0.105 nan 8.280 nan 0.000 0.507 327 D N 0.175 120.595 120.400 0.034 0.000 2.178 327 D HA -0.195 4.444 4.640 -0.002 0.000 0.201 327 D C 2.067 178.304 176.300 -0.105 0.000 0.980 327 D CA 1.063 55.055 54.000 -0.014 0.000 0.842 327 D CB -0.221 40.615 40.800 0.059 0.000 0.948 327 D HN 0.165 nan 8.370 nan 0.000 0.472 328 K N 0.760 121.104 120.400 -0.093 0.000 2.280 328 K HA -0.109 4.210 4.320 -0.002 0.000 0.202 328 K C 1.413 177.924 176.600 -0.149 0.000 1.047 328 K CA 0.620 56.851 56.287 -0.093 0.000 0.942 328 K CB -0.223 32.239 32.500 -0.063 0.000 0.739 328 K HN 0.461 nan 8.250 nan 0.000 0.457 329 I N -0.576 119.840 120.570 -0.256 0.000 3.531 329 I HA 0.191 4.360 4.170 -0.002 0.000 0.341 329 I C 0.164 176.024 176.117 -0.429 0.000 1.550 329 I CA -0.800 60.315 61.300 -0.309 0.000 1.087 329 I CB 0.463 38.265 38.000 -0.330 0.000 1.408 329 I HN -0.159 nan 8.210 nan 0.000 0.484 330 S N 0.000 115.505 115.700 -0.326 0.000 2.498 330 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 330 S CA 0.000 58.055 58.200 -0.241 0.000 1.107 330 S CB 0.000 63.140 63.200 -0.099 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517