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 3ckp_1_B DATA FIRST_RESID -2 DATA SEQUENCE FVXEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGX XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDVATSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYNI 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.830 175.800 0.050 0.000 0.967 -2 F CA 0.000 58.037 58.000 0.062 0.000 1.383 -2 F CB 0.000 39.052 39.000 0.087 0.000 1.145 2 M N 2.245 121.945 119.600 0.167 0.000 2.476 2 M HA 0.135 4.615 4.480 0.000 0.000 0.262 2 M C 0.526 176.877 176.300 0.084 0.000 1.079 2 M CA 0.527 55.909 55.300 0.136 0.000 1.104 2 M CB 0.317 33.002 32.600 0.142 0.000 1.409 2 M HN -0.057 nan 8.290 nan 0.000 0.467 3 V N 2.815 122.777 119.914 0.081 0.000 2.509 3 V HA -0.125 3.995 4.120 0.000 0.000 0.297 3 V C 0.554 176.648 176.094 -0.000 0.000 1.014 3 V CA 0.693 63.017 62.300 0.040 0.000 1.127 3 V CB -0.078 31.770 31.823 0.040 0.000 0.925 3 V HN 0.562 nan 8.190 nan 0.000 0.480 4 D N 3.946 124.340 120.400 -0.010 0.000 2.809 4 D HA -0.161 4.479 4.640 0.000 0.000 0.234 4 D C 0.727 177.002 176.300 -0.041 0.000 1.111 4 D CA 1.015 54.998 54.000 -0.028 0.000 0.726 4 D CB -0.945 39.833 40.800 -0.036 0.000 1.089 4 D HN 0.895 nan 8.370 nan 0.000 0.436 5 N N -0.171 118.521 118.700 -0.014 0.000 2.270 5 N HA 0.092 4.832 4.740 0.000 0.000 0.198 5 N C 0.427 175.949 175.510 0.021 0.000 1.117 5 N CA -0.015 53.042 53.050 0.012 0.000 0.845 5 N CB 0.082 38.618 38.487 0.081 0.000 0.980 5 N HN 0.382 nan 8.380 nan 0.000 0.486 6 L N 0.779 121.993 121.223 -0.015 0.000 2.313 6 L HA 0.524 4.864 4.340 0.000 0.000 0.283 6 L C 0.204 177.029 176.870 -0.075 0.000 1.013 6 L CA -0.700 54.116 54.840 -0.040 0.000 0.816 6 L CB 1.526 43.566 42.059 -0.031 0.000 1.236 6 L HN -0.037 nan 8.230 nan 0.000 0.419 7 R N 1.558 121.882 120.500 -0.293 0.000 2.960 7 R HA 0.915 5.255 4.340 0.000 0.000 0.249 7 R C -0.273 175.581 176.300 -0.744 0.000 1.192 7 R CA -0.816 55.050 56.100 -0.390 0.000 1.035 7 R CB 2.192 32.305 30.300 -0.311 0.000 1.234 7 R HN 0.795 nan 8.270 nan 0.000 0.493 8 G N 0.172 108.679 108.800 -0.490 0.000 2.320 8 G HA2 0.149 4.109 3.960 0.000 0.000 0.297 8 G HA3 0.149 4.109 3.960 0.000 0.000 0.297 8 G C -1.841 172.984 174.900 -0.125 0.000 1.344 8 G CA -0.743 44.151 45.100 -0.343 0.000 0.851 8 G HN 0.321 nan 8.290 nan 0.000 0.567 9 K N 0.568 120.935 120.400 -0.055 0.000 2.413 9 K HA 0.592 4.912 4.320 0.000 0.000 0.257 9 K C 0.458 177.003 176.600 -0.092 0.000 0.946 9 K CA -0.337 55.926 56.287 -0.040 0.000 0.823 9 K CB 1.532 34.048 32.500 0.028 0.000 1.109 9 K HN 0.830 nan 8.250 nan 0.000 0.427 10 S N 2.813 118.455 115.700 -0.097 0.000 2.953 10 S HA -0.009 4.461 4.470 0.000 0.000 0.348 10 S C 1.151 175.718 174.600 -0.056 0.000 1.215 10 S CA 1.963 60.113 58.200 -0.083 0.000 1.019 10 S CB -0.490 62.690 63.200 -0.033 0.000 0.726 10 S HN 1.012 nan 8.310 nan 0.000 0.503 11 G N 4.032 112.797 108.800 -0.058 0.000 2.205 11 G HA2 -0.259 3.701 3.960 0.000 0.000 0.261 11 G HA3 -0.259 3.701 3.960 0.000 0.000 0.261 11 G C 0.377 175.267 174.900 -0.017 0.000 0.980 11 G CA 0.673 45.756 45.100 -0.029 0.000 0.632 11 G HN 0.757 nan 8.290 nan 0.000 0.533 12 Q N -0.251 119.537 119.800 -0.019 0.000 2.135 12 Q HA 0.475 4.815 4.340 0.000 0.000 0.222 12 Q C 1.042 177.105 176.000 0.104 0.000 0.808 12 Q CA 0.233 56.081 55.803 0.076 0.000 1.049 12 Q CB 1.409 30.215 28.738 0.113 0.000 1.168 12 Q HN 1.666 nan 8.270 nan 0.000 0.483 13 G N 0.755 109.504 108.800 -0.084 0.000 2.829 13 G HA2 -0.281 3.679 3.960 0.000 0.000 0.628 13 G HA3 -0.281 3.679 3.960 0.000 0.000 0.628 13 G C -1.109 173.623 174.900 -0.279 0.000 1.412 13 G CA -0.841 44.164 45.100 -0.157 0.000 0.864 13 G HN 0.195 nan 8.290 nan 0.000 0.544 14 Y N -0.114 120.128 120.300 -0.097 0.000 2.387 14 Y HA 0.689 5.239 4.550 0.000 0.000 0.336 14 Y C 0.618 176.435 175.900 -0.137 0.000 1.067 14 Y CA -0.194 57.803 58.100 -0.172 0.000 1.114 14 Y CB 1.863 40.233 38.460 -0.149 0.000 1.208 14 Y HN 0.834 nan 8.280 nan 0.000 0.458 15 Y N -0.350 119.999 120.300 0.083 0.000 2.553 15 Y HA 0.802 5.352 4.550 0.000 0.000 0.347 15 Y C -1.586 174.346 175.900 0.053 0.000 1.019 15 Y CA -1.754 56.357 58.100 0.018 0.000 1.032 15 Y CB 0.625 39.116 38.460 0.052 0.000 1.284 15 Y HN 0.476 nan 8.280 nan 0.000 0.466 16 V N 1.627 121.684 119.914 0.238 0.000 2.994 16 V HA 0.451 4.572 4.120 0.000 0.000 0.318 16 V C -0.712 175.512 176.094 0.217 0.000 1.085 16 V CA -0.886 61.516 62.300 0.169 0.000 0.998 16 V CB 1.831 33.679 31.823 0.043 0.000 1.063 16 V HN 0.979 nan 8.190 nan 0.000 0.447 17 E N 4.060 124.371 120.200 0.184 0.000 2.249 17 E HA 0.571 4.921 4.350 0.000 0.000 0.280 17 E C -1.109 175.524 176.600 0.056 0.000 1.016 17 E CA -0.447 56.038 56.400 0.141 0.000 0.830 17 E CB 1.261 31.055 29.700 0.156 0.000 1.081 17 E HN 0.681 nan 8.360 nan 0.000 0.395 18 M N 1.811 121.434 119.600 0.038 0.000 2.618 18 M HA 0.309 4.790 4.480 0.000 0.000 0.281 18 M C -0.788 175.523 176.300 0.018 0.000 1.267 18 M CA -0.919 54.384 55.300 0.006 0.000 0.845 18 M CB 2.598 35.186 32.600 -0.021 0.000 1.732 18 M HN 0.575 nan 8.290 nan 0.000 0.461 19 T N -0.243 114.321 114.554 0.017 0.000 2.876 19 T HA 0.827 5.178 4.350 0.000 0.000 0.289 19 T C -0.849 173.868 174.700 0.029 0.000 1.014 19 T CA -0.774 61.337 62.100 0.018 0.000 0.986 19 T CB 1.593 70.469 68.868 0.014 0.000 1.021 19 T HN 0.769 nan 8.240 nan 0.000 0.458 20 V N -0.497 119.414 119.914 -0.004 0.000 2.876 20 V HA 0.990 5.110 4.120 0.000 0.000 0.312 20 V C 0.269 176.377 176.094 0.023 0.000 1.085 20 V CA 0.266 62.545 62.300 -0.036 0.000 0.945 20 V CB 0.840 32.492 31.823 -0.285 0.000 1.017 20 V HN 2.175 nan 8.190 nan 0.000 0.428 21 G N 2.854 111.709 108.800 0.093 0.000 2.758 21 G HA2 0.111 4.071 3.960 0.000 0.000 0.686 21 G HA3 0.111 4.071 3.960 0.000 0.000 0.686 21 G C -0.406 174.560 174.900 0.110 0.000 1.389 21 G CA -0.251 44.950 45.100 0.167 0.000 0.845 21 G HN 1.797 nan 8.290 nan 0.000 0.572 22 S N 3.048 118.812 115.700 0.106 0.000 2.659 22 S HA 0.709 5.179 4.470 0.000 0.000 0.312 22 S C -1.896 172.737 174.600 0.055 0.000 1.114 22 S CA -0.618 57.625 58.200 0.071 0.000 1.063 22 S CB 2.595 65.835 63.200 0.068 0.000 0.996 22 S HN 0.788 nan 8.310 nan 0.000 0.478 23 P HA 0.298 nan 4.420 nan 0.000 0.273 23 P C -2.911 174.413 177.300 0.039 0.000 1.250 23 P CA -1.709 61.411 63.100 0.033 0.000 0.793 23 P CB -0.777 30.934 31.700 0.019 0.000 1.011 24 P HA 0.095 nan 4.420 nan 0.000 0.264 24 P C -0.554 176.762 177.300 0.026 0.000 1.183 24 P CA 0.753 63.871 63.100 0.031 0.000 0.763 24 P CB 0.115 31.827 31.700 0.020 0.000 0.807 25 Q N 1.406 121.225 119.800 0.031 0.000 2.339 25 Q HA 0.278 4.618 4.340 0.000 0.000 0.268 25 Q C -0.482 175.527 176.000 0.016 0.000 1.027 25 Q CA -0.438 55.379 55.803 0.024 0.000 0.759 25 Q CB 1.269 30.039 28.738 0.054 0.000 1.244 25 Q HN 0.347 nan 8.270 nan 0.000 0.464 26 T N 3.394 117.956 114.554 0.013 0.000 2.919 26 T HA 0.428 4.779 4.350 0.000 0.000 0.302 26 T C -0.264 174.451 174.700 0.025 0.000 1.031 26 T CA 0.212 62.322 62.100 0.017 0.000 1.127 26 T CB 0.231 69.109 68.868 0.018 0.000 0.952 26 T HN 0.359 nan 8.240 nan 0.000 0.540 27 L N 3.014 124.258 121.223 0.034 0.000 2.556 27 L HA 0.386 4.727 4.340 0.000 0.000 0.257 27 L C -0.357 176.551 176.870 0.062 0.000 0.955 27 L CA -0.937 53.931 54.840 0.047 0.000 0.850 27 L CB 2.293 44.380 42.059 0.045 0.000 1.398 27 L HN 0.582 nan 8.230 nan 0.000 0.412 28 N N 2.846 121.575 118.700 0.048 0.000 2.455 28 N HA 0.562 5.302 4.740 0.000 0.000 0.280 28 N C -1.189 174.384 175.510 0.104 0.000 1.055 28 N CA -0.610 52.460 53.050 0.034 0.000 0.961 28 N CB 1.410 39.749 38.487 -0.246 0.000 1.121 28 N HN 0.223 nan 8.380 nan 0.000 0.476 29 I N 2.915 123.576 120.570 0.152 0.000 2.466 29 I HA 0.182 4.352 4.170 0.000 0.000 0.289 29 I C -0.141 176.021 176.117 0.074 0.000 1.026 29 I CA -0.676 60.701 61.300 0.128 0.000 1.078 29 I CB 1.575 39.635 38.000 0.100 0.000 1.249 29 I HN 0.469 nan 8.210 nan 0.000 0.429 30 L N 7.397 128.551 121.223 -0.115 0.000 2.477 30 L HA 0.177 4.517 4.340 0.000 0.000 0.272 30 L C -0.347 176.380 176.870 -0.239 0.000 1.157 30 L CA 0.237 54.854 54.840 -0.371 0.000 0.889 30 L CB 1.090 42.428 42.059 -1.203 0.000 1.158 30 L HN 0.255 nan 8.230 nan 0.000 0.473 31 V N 5.779 125.603 119.914 -0.150 0.000 2.427 31 V HA 0.130 4.250 4.120 0.000 0.000 0.268 31 V C -0.042 175.965 176.094 -0.144 0.000 1.046 31 V CA -0.299 61.914 62.300 -0.145 0.000 0.970 31 V CB 1.159 32.916 31.823 -0.111 0.000 1.001 31 V HN 0.764 nan 8.190 nan 0.000 0.476 32 D N 3.035 123.350 120.400 -0.141 0.000 2.476 32 D HA 0.236 4.877 4.640 0.000 0.000 0.251 32 D C 0.877 177.146 176.300 -0.052 0.000 1.291 32 D CA -0.213 53.735 54.000 -0.087 0.000 0.939 32 D CB 1.742 42.500 40.800 -0.070 0.000 1.221 32 D HN 0.567 nan 8.370 nan 0.000 0.567 33 T N 0.189 114.713 114.554 -0.050 0.000 3.252 33 T HA 0.212 4.563 4.350 0.000 0.000 0.250 33 T C 1.345 176.158 174.700 0.187 0.000 1.123 33 T CA 0.193 62.301 62.100 0.014 0.000 1.006 33 T CB 0.159 68.871 68.868 -0.261 0.000 0.992 33 T HN 0.310 nan 8.240 nan 0.000 0.547 34 G N 0.647 109.531 108.800 0.140 0.000 3.393 34 G HA2 0.466 4.426 3.960 0.000 0.000 0.255 34 G HA3 0.466 4.426 3.960 0.000 0.000 0.255 34 G C 0.273 175.294 174.900 0.202 0.000 1.097 34 G CA 0.117 45.345 45.100 0.213 0.000 0.780 34 G HN 0.759 nan 8.290 nan 0.000 0.540 35 S N -1.948 113.823 115.700 0.119 0.000 2.776 35 S HA 0.668 5.138 4.470 0.000 0.000 0.292 35 S C 0.061 174.684 174.600 0.038 0.000 1.187 35 S CA -0.040 58.216 58.200 0.095 0.000 0.834 35 S CB 1.678 65.032 63.200 0.256 0.000 1.199 35 S HN -0.051 nan 8.310 nan 0.000 0.514 36 S N -0.095 115.637 115.700 0.055 0.000 2.817 36 S HA 0.375 4.845 4.470 0.000 0.000 0.262 36 S C -0.434 174.249 174.600 0.138 0.000 1.051 36 S CA -0.385 57.850 58.200 0.058 0.000 1.185 36 S CB -0.234 62.973 63.200 0.011 0.000 1.152 36 S HN 0.677 nan 8.310 nan 0.000 0.653 37 N N 1.289 120.112 118.700 0.205 0.000 2.473 37 N HA 0.436 5.176 4.740 0.000 0.000 0.291 37 N C -1.230 174.491 175.510 0.352 0.000 1.083 37 N CA -0.371 52.853 53.050 0.290 0.000 0.951 37 N CB 0.879 39.593 38.487 0.377 0.000 1.164 37 N HN 0.281 nan 8.380 nan 0.000 0.480 38 F N 1.935 121.965 119.950 0.133 0.000 2.391 38 F HA 0.647 5.174 4.527 0.000 0.000 0.359 38 F C -0.445 175.356 175.800 0.002 0.000 1.122 38 F CA -0.720 57.312 58.000 0.053 0.000 1.120 38 F CB 0.333 39.376 39.000 0.071 0.000 1.142 38 F HN 0.438 nan 8.300 nan 0.000 0.483 39 A N 5.962 128.716 122.820 -0.110 0.000 2.475 39 A HA 0.773 5.093 4.320 0.000 0.000 0.301 39 A C -1.404 175.940 177.584 -0.401 0.000 1.059 39 A CA -0.527 51.225 52.037 -0.476 0.000 0.710 39 A CB 1.805 20.251 19.000 -0.922 0.000 1.288 39 A HN 0.950 nan 8.150 nan 0.000 0.408 40 V N -0.855 118.824 119.914 -0.391 0.000 3.049 40 V HA 0.920 5.040 4.120 0.000 0.000 0.309 40 V C 0.285 176.392 176.094 0.021 0.000 1.148 40 V CA -0.269 61.956 62.300 -0.124 0.000 0.990 40 V CB 1.363 33.055 31.823 -0.218 0.000 1.039 40 V HN 1.709 nan 8.190 nan 0.000 0.430 41 G N 1.251 110.175 108.800 0.207 0.000 2.334 41 G HA2 0.515 4.475 3.960 0.000 0.000 0.261 41 G HA3 0.515 4.475 3.960 0.000 0.000 0.261 41 G C 0.675 175.676 174.900 0.167 0.000 1.257 41 G CA 0.224 45.404 45.100 0.133 0.000 0.935 41 G HN 1.730 nan 8.290 nan 0.000 0.480 42 A N 2.170 125.078 122.820 0.147 0.000 2.197 42 A HA 0.746 5.066 4.320 0.000 0.000 0.210 42 A C 1.401 179.158 177.584 0.289 0.000 1.180 42 A CA 1.159 53.311 52.037 0.192 0.000 0.846 42 A CB 0.224 19.273 19.000 0.082 0.000 0.884 42 A HN 1.308 nan 8.150 nan 0.000 0.487 43 A N 0.426 123.295 122.820 0.082 0.000 2.386 43 A HA 0.742 5.062 4.320 0.000 0.000 0.308 43 A C -2.927 174.217 177.584 -0.735 0.000 1.128 43 A CA -2.073 49.877 52.037 -0.146 0.000 0.789 43 A CB 0.760 19.713 19.000 -0.077 0.000 1.325 43 A HN 0.088 nan 8.150 nan 0.000 0.437 44 P HA 0.174 nan 4.420 nan 0.000 0.271 44 P C -1.036 176.015 177.300 -0.415 0.000 1.218 44 P CA 0.584 63.133 63.100 -0.918 0.000 0.780 44 P CB 0.571 31.916 31.700 -0.592 0.000 0.901 45 H N 2.603 121.384 119.070 -0.482 0.000 2.996 45 H HA 0.244 4.800 4.556 0.000 0.000 0.368 45 H C -2.146 172.958 175.328 -0.373 0.000 1.185 45 H CA -1.660 54.162 56.048 -0.376 0.000 1.160 45 H CB 2.009 31.548 29.762 -0.372 0.000 1.820 45 H HN 0.049 nan 8.280 nan 0.000 0.547 46 P HA -0.113 nan 4.420 nan 0.000 0.216 46 P C 1.210 178.380 177.300 -0.216 0.000 1.157 46 P CA 1.598 64.396 63.100 -0.504 0.000 0.880 46 P CB -0.040 31.170 31.700 -0.816 0.000 0.791 47 F N -1.837 118.140 119.950 0.045 0.000 2.558 47 F HA 0.036 4.563 4.527 0.000 0.000 0.298 47 F C 1.186 176.706 175.800 -0.465 0.000 1.119 47 F CA -0.506 57.423 58.000 -0.118 0.000 1.451 47 F CB -0.217 38.798 39.000 0.025 0.000 1.091 47 F HN -0.167 nan 8.300 nan 0.000 0.563 48 L N 1.012 122.076 121.223 -0.266 0.000 2.331 48 L HA 0.082 4.422 4.340 0.000 0.000 0.278 48 L C 1.118 177.752 176.870 -0.394 0.000 1.106 48 L CA -0.255 54.314 54.840 -0.452 0.000 0.824 48 L CB 0.648 42.433 42.059 -0.456 0.000 1.142 48 L HN 0.165 nan 8.230 nan 0.000 0.443 49 H N 3.752 122.792 119.070 -0.050 0.000 2.592 49 H HA 0.194 4.750 4.556 0.000 0.000 0.265 49 H C 0.019 175.370 175.328 0.039 0.000 0.955 49 H CA 0.157 56.201 56.048 -0.006 0.000 1.175 49 H CB 0.517 30.267 29.762 -0.022 0.000 1.433 49 H HN 0.581 nan 8.280 nan 0.000 0.537 50 R N -0.545 120.043 120.500 0.147 0.000 2.774 50 R HA 0.329 4.669 4.340 0.000 0.000 0.279 50 R C -1.987 174.483 176.300 0.283 0.000 1.022 50 R CA -0.959 55.265 56.100 0.206 0.000 0.855 50 R CB 1.305 31.663 30.300 0.096 0.000 1.279 50 R HN -0.013 nan 8.270 nan 0.000 0.485 51 Y N -2.088 118.192 120.300 -0.035 0.000 2.677 51 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 51 Y C -1.621 174.308 175.900 0.049 0.000 1.196 51 Y CA -1.861 56.224 58.100 -0.024 0.000 1.059 51 Y CB 0.285 38.700 38.460 -0.075 0.000 1.315 51 Y HN 0.628 nan 8.280 nan 0.000 0.455 52 Y N 2.848 123.124 120.300 -0.040 0.000 2.496 52 Y HA 0.340 4.890 4.550 0.000 0.000 0.334 52 Y C -0.411 175.372 175.900 -0.194 0.000 1.080 52 Y CA -0.423 57.599 58.100 -0.129 0.000 1.355 52 Y CB 0.732 39.135 38.460 -0.095 0.000 1.193 52 Y HN 0.693 nan 8.280 nan 0.000 0.523 53 Q N 7.312 126.900 119.800 -0.353 0.000 2.509 53 Q HA 0.261 4.601 4.340 0.000 0.000 0.236 53 Q C 0.956 176.567 176.000 -0.650 0.000 1.073 53 Q CA -0.416 55.097 55.803 -0.484 0.000 0.867 53 Q CB 0.937 29.442 28.738 -0.387 0.000 1.181 53 Q HN 0.824 nan 8.270 nan 0.000 0.526 54 R N 1.157 121.051 120.500 -1.010 0.000 2.105 54 R HA -0.202 4.138 4.340 0.000 0.000 0.239 54 R C 2.100 178.001 176.300 -0.665 0.000 1.135 54 R CA 1.495 56.883 56.100 -1.187 0.000 0.967 54 R CB 0.056 29.411 30.300 -1.575 0.000 0.861 54 R HN 0.577 nan 8.270 nan 0.000 0.442 55 Q N 1.133 120.672 119.800 -0.435 0.000 2.439 55 Q HA -0.146 4.195 4.340 0.000 0.000 0.211 55 Q C 1.271 177.183 176.000 -0.147 0.000 0.978 55 Q CA 1.475 57.144 55.803 -0.223 0.000 0.897 55 Q CB -0.085 28.561 28.738 -0.153 0.000 0.956 55 Q HN 0.450 nan 8.270 nan 0.000 0.483 56 L N 0.591 121.711 121.223 -0.172 0.000 2.728 56 L HA 0.300 4.640 4.340 0.000 0.000 0.238 56 L C 0.599 177.442 176.870 -0.045 0.000 1.143 56 L CA -0.224 54.559 54.840 -0.095 0.000 0.937 56 L CB 0.523 42.521 42.059 -0.101 0.000 1.225 56 L HN 0.006 nan 8.230 nan 0.000 0.507 57 S N -0.704 114.975 115.700 -0.035 0.000 2.449 57 S HA 0.238 4.708 4.470 0.000 0.000 0.310 57 S C 1.145 175.804 174.600 0.098 0.000 1.096 57 S CA -0.393 57.841 58.200 0.057 0.000 1.095 57 S CB 1.571 64.853 63.200 0.137 0.000 1.007 57 S HN 0.285 nan 8.310 nan 0.000 0.474 58 S N 2.817 118.569 115.700 0.087 0.000 2.436 58 S HA -0.078 4.392 4.470 0.000 0.000 0.228 58 S C 1.449 176.110 174.600 0.103 0.000 1.014 58 S CA 1.118 59.368 58.200 0.083 0.000 0.950 58 S CB -0.826 62.407 63.200 0.055 0.000 0.784 58 S HN 0.869 nan 8.310 nan 0.000 0.504 59 T N -1.806 112.823 114.554 0.125 0.000 3.107 59 T HA 0.207 4.557 4.350 0.000 0.000 0.249 59 T C 0.266 175.062 174.700 0.160 0.000 1.096 59 T CA -0.541 61.629 62.100 0.117 0.000 1.012 59 T CB -0.738 68.192 68.868 0.102 0.000 0.977 59 T HN 0.456 nan 8.240 nan 0.000 0.527 60 Y N 2.965 123.310 120.300 0.075 0.000 2.497 60 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 60 Y C 0.122 176.057 175.900 0.059 0.000 1.199 60 Y CA -1.054 57.100 58.100 0.090 0.000 1.425 60 Y CB 0.469 38.972 38.460 0.070 0.000 1.291 60 Y HN 0.029 nan 8.280 nan 0.000 0.562 61 R N 4.377 124.445 120.500 -0.720 0.000 2.574 61 R HA 0.166 4.506 4.340 0.000 0.000 0.288 61 R C -1.750 174.028 176.300 -0.870 0.000 1.004 61 R CA -1.045 54.652 56.100 -0.670 0.000 0.895 61 R CB 1.400 31.548 30.300 -0.252 0.000 1.191 61 R HN 0.654 nan 8.270 nan 0.000 0.444 62 D N 3.646 123.626 120.400 -0.701 0.000 2.316 62 D HA 0.093 4.733 4.640 0.000 0.000 0.245 62 D C 0.673 176.899 176.300 -0.124 0.000 1.171 62 D CA -0.207 53.593 54.000 -0.334 0.000 0.856 62 D CB 1.168 41.899 40.800 -0.114 0.000 1.090 62 D HN 0.496 nan 8.370 nan 0.000 0.476 63 L N 3.306 124.501 121.223 -0.047 0.000 2.552 63 L HA 0.105 4.445 4.340 0.000 0.000 0.227 63 L C 0.732 177.612 176.870 0.017 0.000 1.146 63 L CA 0.003 54.839 54.840 -0.006 0.000 0.858 63 L CB -0.234 41.840 42.059 0.024 0.000 0.969 63 L HN 0.478 nan 8.230 nan 0.000 0.451 64 R N 0.591 121.109 120.500 0.030 0.000 3.188 64 R HA -0.176 4.164 4.340 0.000 0.000 0.247 64 R C -0.363 175.964 176.300 0.044 0.000 0.918 64 R CA 0.498 56.621 56.100 0.040 0.000 0.629 64 R CB -1.296 29.018 30.300 0.023 0.000 1.087 64 R HN 0.025 nan 8.270 nan 0.000 0.462 65 K N 0.270 120.707 120.400 0.061 0.000 2.557 65 K HA 0.399 4.719 4.320 0.000 0.000 0.257 65 K C -0.408 176.243 176.600 0.085 0.000 0.933 65 K CA -0.102 56.223 56.287 0.063 0.000 0.820 65 K CB 2.036 34.571 32.500 0.058 0.000 1.330 65 K HN 0.233 nan 8.250 nan 0.000 0.432 66 G N 1.048 109.897 108.800 0.082 0.000 2.420 66 G HA2 0.520 4.480 3.960 0.000 0.000 0.284 66 G HA3 0.520 4.480 3.960 0.000 0.000 0.284 66 G C -1.061 173.915 174.900 0.126 0.000 1.177 66 G CA -0.426 44.737 45.100 0.105 0.000 0.841 66 G HN 0.277 nan 8.290 nan 0.000 0.527 67 V N 2.387 122.410 119.914 0.182 0.000 2.735 67 V HA 0.764 4.884 4.120 0.000 0.000 0.310 67 V C -1.843 174.371 176.094 0.201 0.000 1.061 67 V CA -1.011 61.405 62.300 0.193 0.000 0.913 67 V CB 1.868 33.849 31.823 0.263 0.000 1.005 67 V HN 0.748 nan 8.190 nan 0.000 0.428 68 Y N 5.215 125.437 120.300 -0.130 0.000 2.346 68 Y HA 0.764 5.314 4.550 0.000 0.000 0.332 68 Y C -1.296 174.264 175.900 -0.566 0.000 0.985 68 Y CA -0.906 57.004 58.100 -0.318 0.000 1.112 68 Y CB 2.084 40.434 38.460 -0.182 0.000 1.170 68 Y HN 0.448 nan 8.280 nan 0.000 0.447 69 V N 9.222 128.176 119.914 -1.600 0.000 2.482 69 V HA 0.520 4.640 4.120 0.000 0.000 0.295 69 V C -2.591 172.548 176.094 -1.592 0.000 1.026 69 V CA -1.510 59.830 62.300 -1.599 0.000 0.856 69 V CB 1.980 32.854 31.823 -1.580 0.000 1.001 69 V HN 0.680 nan 8.190 nan 0.000 0.424 70 P HA 0.534 nan 4.420 nan 0.000 0.305 70 P C -1.459 175.447 177.300 -0.657 0.000 1.378 70 P CA -0.446 62.191 63.100 -0.772 0.000 0.926 70 P CB 1.896 33.285 31.700 -0.519 0.000 1.051 71 Y N 0.091 120.318 120.300 -0.122 0.000 2.771 71 Y HA 0.229 4.779 4.550 0.000 0.000 0.359 71 Y C 2.622 178.522 175.900 -0.001 0.000 1.247 71 Y CA 0.154 58.240 58.100 -0.024 0.000 1.324 71 Y CB -0.538 37.959 38.460 0.062 0.000 1.539 71 Y HN 0.324 nan 8.280 nan 0.000 0.698 72 T N -1.735 112.948 114.554 0.215 0.000 2.737 72 T HA -0.118 4.232 4.350 0.000 0.000 0.265 72 T C 0.378 175.143 174.700 0.108 0.000 1.038 72 T CA 1.142 63.308 62.100 0.110 0.000 1.144 72 T CB -0.054 68.862 68.868 0.080 0.000 0.866 72 T HN 0.505 nan 8.240 nan 0.000 0.434 73 Q N 0.265 120.152 119.800 0.146 0.000 2.284 73 Q HA 0.484 4.825 4.340 0.000 0.000 0.269 73 Q C -1.029 175.088 176.000 0.196 0.000 1.026 73 Q CA -0.213 55.671 55.803 0.135 0.000 0.831 73 Q CB 1.644 30.438 28.738 0.093 0.000 1.322 73 Q HN 0.832 nan 8.270 nan 0.000 0.419 74 G N 3.071 112.004 108.800 0.222 0.000 2.911 74 G HA2 -0.019 3.941 3.960 0.000 0.000 0.686 74 G HA3 -0.019 3.941 3.960 0.000 0.000 0.686 74 G C -1.506 173.636 174.900 0.404 0.000 1.136 74 G CA -0.237 45.054 45.100 0.319 0.000 0.764 74 G HN 0.793 nan 8.290 nan 0.000 0.626 75 K N 0.697 121.308 120.400 0.351 0.000 2.597 75 K HA 0.751 5.071 4.320 0.000 0.000 0.282 75 K C -0.657 176.005 176.600 0.102 0.000 0.975 75 K CA -1.171 55.192 56.287 0.128 0.000 0.867 75 K CB 1.847 34.363 32.500 0.027 0.000 1.465 75 K HN 1.439 nan 8.250 nan 0.000 0.417 76 W N 0.595 121.839 121.300 -0.094 0.000 3.029 76 W HA 0.671 5.332 4.660 0.000 0.000 0.339 76 W C -1.511 175.045 176.519 0.061 0.000 1.198 76 W CA -0.707 56.580 57.345 -0.096 0.000 1.148 76 W CB 1.325 30.538 29.460 -0.413 0.000 1.451 76 W HN 0.803 nan 8.180 nan 0.000 0.564 77 E N 0.467 120.984 120.200 0.529 0.000 2.248 77 E HA 0.624 4.974 4.350 0.000 0.000 0.267 77 E C -0.419 176.466 176.600 0.474 0.000 0.877 77 E CA -0.415 56.256 56.400 0.451 0.000 0.759 77 E CB 2.361 32.216 29.700 0.258 0.000 1.182 77 E HN 0.760 nan 8.360 nan 0.000 0.418 78 G N 2.352 111.429 108.800 0.462 0.000 2.827 78 G HA2 0.457 4.417 3.960 0.000 0.000 0.296 78 G HA3 0.457 4.417 3.960 0.000 0.000 0.296 78 G C -1.279 173.752 174.900 0.219 0.000 1.362 78 G CA -0.677 44.600 45.100 0.296 0.000 0.809 78 G HN 0.477 nan 8.290 nan 0.000 0.522 79 E N -0.112 120.185 120.200 0.163 0.000 2.199 79 E HA 0.451 4.801 4.350 0.000 0.000 0.265 79 E C -0.467 176.227 176.600 0.156 0.000 0.882 79 E CA -0.496 55.992 56.400 0.147 0.000 0.759 79 E CB 2.593 32.368 29.700 0.125 0.000 1.148 79 E HN 0.262 nan 8.360 nan 0.000 0.412 80 L N 1.983 123.295 121.223 0.148 0.000 2.436 80 L HA 0.644 4.984 4.340 0.000 0.000 0.265 80 L C 0.762 177.719 176.870 0.146 0.000 1.168 80 L CA 0.089 55.014 54.840 0.142 0.000 0.815 80 L CB 0.710 42.841 42.059 0.119 0.000 1.109 80 L HN 0.732 nan 8.230 nan 0.000 0.462 81 G N -0.057 108.832 108.800 0.148 0.000 2.441 81 G HA2 0.526 4.486 3.960 0.000 0.000 0.294 81 G HA3 0.526 4.486 3.960 0.000 0.000 0.294 81 G C -1.301 173.675 174.900 0.127 0.000 1.393 81 G CA -0.043 45.130 45.100 0.121 0.000 0.796 81 G HN 0.639 nan 8.290 nan 0.000 0.494 82 T N -2.002 112.600 114.554 0.081 0.000 2.901 82 T HA 0.810 5.160 4.350 0.000 0.000 0.293 82 T C -1.503 173.295 174.700 0.164 0.000 1.084 82 T CA -0.628 61.540 62.100 0.113 0.000 1.008 82 T CB 2.973 71.876 68.868 0.059 0.000 1.170 82 T HN 0.755 nan 8.240 nan 0.000 0.509 83 D N -0.335 120.168 120.400 0.172 0.000 2.710 83 D HA 0.291 4.931 4.640 0.000 0.000 0.276 83 D C -0.936 175.454 176.300 0.149 0.000 1.267 83 D CA -0.648 53.466 54.000 0.191 0.000 0.772 83 D CB 1.665 42.636 40.800 0.285 0.000 1.299 83 D HN 0.701 nan 8.370 nan 0.000 0.421 84 L N 0.930 122.232 121.223 0.130 0.000 2.426 84 L HA 0.468 4.808 4.340 0.000 0.000 0.271 84 L C -0.057 176.891 176.870 0.130 0.000 1.169 84 L CA -0.307 54.599 54.840 0.111 0.000 0.836 84 L CB 0.853 42.963 42.059 0.086 0.000 1.112 84 L HN 0.107 nan 8.230 nan 0.000 0.465 85 V N 1.628 121.637 119.914 0.159 0.000 2.925 85 V HA 0.674 4.795 4.120 0.000 0.000 0.311 85 V C -0.457 175.740 176.094 0.172 0.000 1.104 85 V CA -0.497 61.921 62.300 0.198 0.000 0.954 85 V CB 2.292 34.340 31.823 0.375 0.000 1.022 85 V HN 0.946 nan 8.190 nan 0.000 0.427 86 S N 2.801 118.571 115.700 0.118 0.000 2.565 86 S HA 0.765 5.235 4.470 0.000 0.000 0.269 86 S C -1.334 173.290 174.600 0.041 0.000 1.153 86 S CA -0.790 57.465 58.200 0.092 0.000 0.835 86 S CB 1.754 64.992 63.200 0.063 0.000 1.122 86 S HN 0.530 nan 8.310 nan 0.000 0.462 87 I N 2.095 122.688 120.570 0.038 0.000 2.405 87 I HA 0.340 4.511 4.170 0.000 0.000 0.280 87 I C -1.971 174.142 176.117 -0.007 0.000 1.027 87 I CA -2.434 58.869 61.300 0.004 0.000 1.161 87 I CB 1.694 39.702 38.000 0.013 0.000 1.300 87 I HN 0.452 nan 8.210 nan 0.000 0.463 88 P HA -0.229 nan 4.420 nan 0.000 0.216 88 P C 0.724 177.912 177.300 -0.186 0.000 1.167 88 P CA 1.638 64.628 63.100 -0.183 0.000 0.914 88 P CB 0.027 31.526 31.700 -0.334 0.000 0.793 89 H N -1.098 118.003 119.070 0.052 0.000 2.704 89 H HA 0.448 5.005 4.556 0.000 0.000 0.315 89 H C 1.148 176.514 175.328 0.064 0.000 1.117 89 H CA 0.291 56.373 56.048 0.057 0.000 1.129 89 H CB -0.649 29.145 29.762 0.053 0.000 1.439 89 H HN 0.146 nan 8.280 nan 0.000 0.528 90 G N 0.727 109.607 108.800 0.133 0.000 3.243 90 G HA2 0.316 4.277 3.960 0.000 0.000 0.248 90 G HA3 0.316 4.277 3.960 0.000 0.000 0.248 90 G C -2.500 172.476 174.900 0.126 0.000 1.267 90 G CA -1.314 43.862 45.100 0.127 0.000 0.906 90 G HN -0.048 nan 8.290 nan 0.000 0.592 91 P HA 0.026 nan 4.420 nan 0.000 0.269 91 P C -0.521 176.834 177.300 0.093 0.000 1.215 91 P CA -0.247 62.929 63.100 0.127 0.000 0.780 91 P CB 0.771 32.547 31.700 0.128 0.000 0.898 92 N N 1.854 120.603 118.700 0.081 0.000 3.243 92 N HA 0.118 4.859 4.740 0.000 0.000 0.310 92 N C -0.303 175.239 175.510 0.053 0.000 1.313 92 N CA -0.036 53.049 53.050 0.059 0.000 1.204 92 N CB -0.569 37.948 38.487 0.049 0.000 1.483 92 N HN 0.200 nan 8.380 nan 0.000 0.553 93 V N -1.850 118.097 119.914 0.055 0.000 3.126 93 V HA 0.725 4.845 4.120 0.000 0.000 0.314 93 V C 0.007 176.128 176.094 0.045 0.000 1.138 93 V CA -0.670 61.657 62.300 0.045 0.000 1.034 93 V CB 1.824 33.668 31.823 0.035 0.000 1.075 93 V HN 0.042 nan 8.190 nan 0.000 0.442 94 T N 1.680 116.255 114.554 0.035 0.000 2.921 94 T HA 0.733 5.083 4.350 0.000 0.000 0.297 94 T C -0.612 174.101 174.700 0.023 0.000 1.013 94 T CA -0.312 61.814 62.100 0.043 0.000 0.990 94 T CB 1.430 70.323 68.868 0.041 0.000 1.023 94 T HN 1.457 nan 8.240 nan 0.000 0.447 95 V N 1.202 121.134 119.914 0.030 0.000 3.040 95 V HA 0.760 4.881 4.120 0.000 0.000 0.312 95 V C -0.367 175.742 176.094 0.025 0.000 1.115 95 V CA -1.519 60.770 62.300 -0.019 0.000 0.998 95 V CB 2.033 33.773 31.823 -0.139 0.000 1.042 95 V HN 0.829 nan 8.190 nan 0.000 0.433 96 R N 1.372 121.872 120.500 0.000 0.000 2.404 96 R HA 0.833 5.173 4.340 0.000 0.000 0.291 96 R C -0.363 175.956 176.300 0.032 0.000 1.025 96 R CA 0.377 56.499 56.100 0.038 0.000 0.991 96 R CB 1.348 31.660 30.300 0.019 0.000 1.053 96 R HN 1.347 nan 8.270 nan 0.000 0.479 97 A N 3.331 126.220 122.820 0.116 0.000 2.594 97 A HA 0.392 4.712 4.320 0.000 0.000 0.291 97 A C -1.428 176.280 177.584 0.207 0.000 1.105 97 A CA -1.036 51.094 52.037 0.154 0.000 0.694 97 A CB 1.492 20.681 19.000 0.315 0.000 1.291 97 A HN 0.749 nan 8.150 nan 0.000 0.410 98 N N 0.479 119.304 118.700 0.207 0.000 2.513 98 N HA 0.474 5.215 4.740 0.000 0.000 0.268 98 N C -0.859 174.795 175.510 0.240 0.000 1.180 98 N CA 0.507 53.671 53.050 0.189 0.000 0.948 98 N CB 0.564 39.148 38.487 0.162 0.000 1.083 98 N HN 0.528 nan 8.380 nan 0.000 0.455 99 I N 0.789 121.438 120.570 0.132 0.000 2.582 99 I HA 0.375 4.545 4.170 0.000 0.000 0.292 99 I C -0.345 175.768 176.117 -0.006 0.000 1.066 99 I CA -1.091 60.186 61.300 -0.037 0.000 1.053 99 I CB 2.022 39.935 38.000 -0.145 0.000 1.241 99 I HN 0.361 nan 8.210 nan 0.000 0.421 100 A N 4.874 127.632 122.820 -0.103 0.000 2.253 100 A HA 0.774 5.094 4.320 0.000 0.000 0.316 100 A C 0.102 177.599 177.584 -0.146 0.000 1.327 100 A CA -0.483 51.526 52.037 -0.048 0.000 0.917 100 A CB 0.644 19.628 19.000 -0.026 0.000 1.162 100 A HN 0.792 nan 8.150 nan 0.000 0.535 101 A N 3.899 126.730 122.820 0.018 0.000 2.350 101 A HA 0.539 4.859 4.320 0.000 0.000 0.293 101 A C 0.088 177.671 177.584 -0.002 0.000 1.231 101 A CA -0.237 51.833 52.037 0.056 0.000 0.883 101 A CB -0.415 18.658 19.000 0.121 0.000 1.133 101 A HN 0.762 nan 8.150 nan 0.000 0.533 102 I N 3.611 124.138 120.570 -0.070 0.000 2.396 102 I HA 0.124 4.295 4.170 0.000 0.000 0.289 102 I C 1.499 177.660 176.117 0.074 0.000 1.056 102 I CA 0.114 61.392 61.300 -0.036 0.000 1.365 102 I CB 1.186 39.114 38.000 -0.119 0.000 1.407 102 I HN 0.874 nan 8.210 nan 0.000 0.509 103 T N 1.292 115.916 114.554 0.117 0.000 3.056 103 T HA 0.241 4.591 4.350 0.000 0.000 0.241 103 T C 0.576 175.349 174.700 0.121 0.000 1.006 103 T CA -0.081 62.077 62.100 0.096 0.000 1.115 103 T CB 0.260 69.179 68.868 0.084 0.000 0.939 103 T HN 0.511 nan 8.240 nan 0.000 0.462 104 E N 1.539 121.845 120.200 0.176 0.000 2.238 104 E HA 0.622 4.972 4.350 0.000 0.000 0.267 104 E C -1.302 175.462 176.600 0.273 0.000 0.887 104 E CA -0.840 55.676 56.400 0.194 0.000 0.769 104 E CB 2.229 32.019 29.700 0.150 0.000 1.187 104 E HN 0.464 nan 8.360 nan 0.000 0.416 105 S N 1.192 117.071 115.700 0.299 0.000 2.543 105 S HA 0.398 4.869 4.470 0.000 0.000 0.271 105 S C -1.446 173.358 174.600 0.340 0.000 1.148 105 S CA -1.070 57.339 58.200 0.349 0.000 0.914 105 S CB 1.960 65.422 63.200 0.438 0.000 1.096 105 S HN 0.448 nan 8.310 nan 0.000 0.471 106 D N 1.344 121.934 120.400 0.316 0.000 2.471 106 D HA 0.388 5.028 4.640 0.000 0.000 0.245 106 D C -0.555 175.925 176.300 0.301 0.000 1.116 106 D CA -0.367 53.799 54.000 0.277 0.000 0.853 106 D CB 0.659 41.584 40.800 0.208 0.000 1.123 106 D HN 0.664 nan 8.370 nan 0.000 0.540 107 K N 2.358 122.942 120.400 0.307 0.000 3.077 107 K HA -0.252 4.068 4.320 0.000 0.000 0.264 107 K C -0.013 176.751 176.600 0.274 0.000 1.008 107 K CA 0.451 56.897 56.287 0.264 0.000 0.740 107 K CB -1.240 31.378 32.500 0.196 0.000 1.273 107 K HN 0.456 nan 8.250 nan 0.000 0.477 108 F N -0.237 119.789 119.950 0.127 0.000 2.536 108 F HA 0.274 4.801 4.527 0.000 0.000 0.278 108 F C 0.459 176.165 175.800 -0.157 0.000 0.945 108 F CA -0.113 57.892 58.000 0.008 0.000 1.244 108 F CB 0.512 39.518 39.000 0.009 0.000 1.118 108 F HN -0.030 nan 8.300 nan 0.000 0.725 109 F N 2.964 122.887 119.950 -0.045 0.000 2.509 109 F HA 0.243 4.770 4.527 0.000 0.000 0.350 109 F C -0.097 175.534 175.800 -0.281 0.000 1.220 109 F CA -0.544 57.238 58.000 -0.362 0.000 1.151 109 F CB -0.402 38.421 39.000 -0.295 0.000 1.379 109 F HN -0.206 nan 8.300 nan 0.000 0.610 110 I N 2.644 122.978 120.570 -0.393 0.000 2.845 110 I HA -0.204 3.966 4.170 0.000 0.000 0.296 110 I C 1.054 176.736 176.117 -0.724 0.000 1.216 110 I CA 0.441 61.480 61.300 -0.435 0.000 1.438 110 I CB 0.035 37.825 38.000 -0.350 0.000 1.342 110 I HN 0.496 nan 8.210 nan 0.000 0.577 111 N N 5.187 123.180 118.700 -1.179 0.000 2.348 111 N HA 0.033 4.773 4.740 0.000 0.000 0.286 111 N C 1.080 176.252 175.510 -0.564 0.000 1.371 111 N CA 0.775 52.957 53.050 -1.446 0.000 0.966 111 N CB -0.036 37.833 38.487 -1.029 0.000 1.356 111 N HN 0.954 nan 8.380 nan 0.000 0.490 112 G N 1.811 110.398 108.800 -0.354 0.000 2.254 112 G HA2 -0.331 3.629 3.960 0.000 0.000 0.225 112 G HA3 -0.331 3.629 3.960 0.000 0.000 0.225 112 G C 0.162 175.002 174.900 -0.101 0.000 1.003 112 G CA 0.090 45.138 45.100 -0.088 0.000 0.622 112 G HN 0.999 nan 8.290 nan 0.000 0.507 113 S N 0.408 115.931 115.700 -0.296 0.000 2.643 113 S HA 0.071 4.541 4.470 0.000 0.000 0.310 113 S C 0.926 175.326 174.600 -0.334 0.000 1.253 113 S CA 1.134 59.077 58.200 -0.428 0.000 1.047 113 S CB 0.727 63.335 63.200 -0.987 0.000 0.767 113 S HN 0.411 nan 8.310 nan 0.000 0.498 114 N N 1.911 120.482 118.700 -0.215 0.000 2.467 114 N HA 0.153 4.893 4.740 0.000 0.000 0.184 114 N C 0.044 175.354 175.510 -0.333 0.000 1.106 114 N CA 0.294 53.224 53.050 -0.199 0.000 0.892 114 N CB 0.117 38.534 38.487 -0.117 0.000 0.969 114 N HN 0.811 nan 8.380 nan 0.000 0.454 115 W N -0.089 121.026 121.300 -0.309 0.000 2.438 115 W HA 0.480 5.140 4.660 0.000 0.000 0.324 115 W C -0.483 176.055 176.519 0.033 0.000 1.119 115 W CA -0.613 56.577 57.345 -0.260 0.000 1.221 115 W CB 0.455 29.796 29.460 -0.198 0.000 1.253 115 W HN -0.049 nan 8.180 nan 0.000 0.555 116 E N 1.584 121.998 120.200 0.356 0.000 2.624 116 E HA 0.410 4.760 4.350 0.000 0.000 0.210 116 E C 0.494 177.465 176.600 0.618 0.000 0.997 116 E CA -0.072 56.586 56.400 0.429 0.000 0.999 116 E CB 1.050 30.831 29.700 0.134 0.000 1.040 116 E HN 0.667 nan 8.360 nan 0.000 0.469 117 G N 0.221 109.391 108.800 0.617 0.000 2.441 117 G HA2 0.512 4.472 3.960 0.000 0.000 0.294 117 G HA3 0.512 4.472 3.960 0.000 0.000 0.294 117 G C -1.871 173.175 174.900 0.243 0.000 1.393 117 G CA -0.745 44.584 45.100 0.383 0.000 0.796 117 G HN 0.084 nan 8.290 nan 0.000 0.494 118 I N -0.100 120.567 120.570 0.161 0.000 2.569 118 I HA 0.597 4.767 4.170 0.000 0.000 0.290 118 I C -1.498 174.717 176.117 0.163 0.000 1.088 118 I CA -1.152 60.183 61.300 0.058 0.000 1.047 118 I CB 1.984 40.042 38.000 0.098 0.000 1.237 118 I HN 0.489 nan 8.210 nan 0.000 0.421 119 L N 8.295 129.530 121.223 0.021 0.000 2.360 119 L HA 0.578 4.918 4.340 0.000 0.000 0.265 119 L C 0.186 177.016 176.870 -0.066 0.000 1.066 119 L CA -0.076 54.724 54.840 -0.066 0.000 0.929 119 L CB 0.625 42.496 42.059 -0.314 0.000 1.306 119 L HN 0.636 nan 8.230 nan 0.000 0.434 120 G N 4.679 113.513 108.800 0.056 0.000 2.389 120 G HA2 0.297 4.257 3.960 0.000 0.000 0.287 120 G HA3 0.297 4.257 3.960 0.000 0.000 0.287 120 G C 0.535 175.429 174.900 -0.010 0.000 1.126 120 G CA -0.369 44.761 45.100 0.050 0.000 1.073 120 G HN 0.721 nan 8.290 nan 0.000 0.429 121 L N 2.026 123.197 121.223 -0.087 0.000 2.592 121 L HA 0.244 4.585 4.340 0.000 0.000 0.227 121 L C 1.893 178.736 176.870 -0.044 0.000 1.127 121 L CA -0.180 54.565 54.840 -0.160 0.000 0.884 121 L CB -0.234 41.542 42.059 -0.470 0.000 1.065 121 L HN 0.557 nan 8.230 nan 0.000 0.457 122 A N -0.877 121.915 122.820 -0.047 0.000 2.267 122 A HA 0.373 4.693 4.320 0.000 0.000 0.271 122 A C -0.394 176.982 177.584 -0.346 0.000 1.131 122 A CA -0.273 51.589 52.037 -0.291 0.000 0.818 122 A CB 0.027 18.903 19.000 -0.206 0.000 1.118 122 A HN 0.098 nan 8.150 nan 0.000 0.501 123 Y N -1.132 119.035 120.300 -0.222 0.000 2.335 123 Y HA 0.300 4.851 4.550 0.000 0.000 0.348 123 Y C 1.808 177.686 175.900 -0.036 0.000 1.280 123 Y CA 0.543 58.593 58.100 -0.083 0.000 1.504 123 Y CB 0.327 38.748 38.460 -0.064 0.000 1.366 123 Y HN 0.683 nan 8.280 nan 0.000 0.621 124 A N 0.420 123.356 122.820 0.194 0.000 1.902 124 A HA -0.236 4.085 4.320 0.000 0.000 0.217 124 A C 2.033 179.667 177.584 0.082 0.000 1.181 124 A CA 1.838 53.943 52.037 0.112 0.000 0.623 124 A CB -0.923 18.139 19.000 0.104 0.000 0.818 124 A HN 0.947 nan 8.150 nan 0.000 0.443 125 E N 0.246 120.504 120.200 0.097 0.000 2.208 125 E HA -0.223 4.127 4.350 0.000 0.000 0.202 125 E C 1.495 178.129 176.600 0.058 0.000 1.014 125 E CA 1.691 58.134 56.400 0.072 0.000 0.819 125 E CB -0.361 29.388 29.700 0.082 0.000 0.735 125 E HN 0.827 nan 8.360 nan 0.000 0.469 126 I N -2.520 118.061 120.570 0.018 0.000 3.861 126 I HA 0.387 4.557 4.170 0.000 0.000 0.329 126 I C 0.553 176.633 176.117 -0.061 0.000 1.321 126 I CA -0.520 60.743 61.300 -0.062 0.000 1.126 126 I CB 0.359 38.172 38.000 -0.313 0.000 1.018 126 I HN -0.049 nan 8.210 nan 0.000 0.407 127 A N 1.668 124.481 122.820 -0.011 0.000 2.286 127 A HA 0.732 5.052 4.320 0.000 0.000 0.286 127 A C 0.024 177.606 177.584 -0.004 0.000 1.097 127 A CA -0.519 51.523 52.037 0.008 0.000 0.821 127 A CB 0.591 19.622 19.000 0.052 0.000 1.076 127 A HN 0.288 nan 8.150 nan 0.000 0.490 128 R N 0.717 121.212 120.500 -0.009 0.000 2.732 128 R HA 0.419 4.759 4.340 0.000 0.000 0.278 128 R C -2.348 173.975 176.300 0.038 0.000 0.976 128 R CA -2.411 53.675 56.100 -0.022 0.000 0.963 128 R CB 0.347 30.577 30.300 -0.117 0.000 1.150 128 R HN 0.376 nan 8.270 nan 0.000 0.478 129 P HA -0.059 nan 4.420 nan 0.000 0.225 129 P C -0.756 176.554 177.300 0.017 0.000 1.156 129 P CA 1.066 64.180 63.100 0.025 0.000 0.787 129 P CB 0.381 32.105 31.700 0.041 0.000 0.802 130 D N -3.826 116.589 120.400 0.025 0.000 2.713 130 D HA 0.017 4.657 4.640 0.000 0.000 0.306 130 D C -0.284 176.034 176.300 0.030 0.000 1.299 130 D CA -0.710 53.304 54.000 0.022 0.000 0.823 130 D CB -0.392 40.420 40.800 0.020 0.000 1.353 130 D HN -0.229 nan 8.370 nan 0.000 0.447 131 D N -0.556 119.860 120.400 0.028 0.000 2.407 131 D HA -0.086 4.554 4.640 0.000 0.000 0.234 131 D C 0.480 176.802 176.300 0.037 0.000 1.029 131 D CA 0.357 54.377 54.000 0.035 0.000 0.937 131 D CB -0.169 40.648 40.800 0.028 0.000 0.882 131 D HN 0.185 nan 8.370 nan 0.000 0.531 132 S N -0.419 115.302 115.700 0.035 0.000 2.478 132 S HA 0.049 4.520 4.470 0.000 0.000 0.222 132 S C 0.720 175.346 174.600 0.044 0.000 1.008 132 S CA -0.497 57.724 58.200 0.035 0.000 0.928 132 S CB 0.105 63.323 63.200 0.030 0.000 0.781 132 S HN 0.206 nan 8.310 nan 0.000 0.518 133 L N 3.409 124.666 121.223 0.056 0.000 2.385 133 L HA 0.235 4.576 4.340 0.000 0.000 0.285 133 L C 0.230 177.146 176.870 0.077 0.000 1.125 133 L CA 0.029 54.913 54.840 0.072 0.000 0.890 133 L CB -0.129 41.983 42.059 0.089 0.000 1.251 133 L HN 0.068 nan 8.230 nan 0.000 0.445 134 E N 6.052 126.292 120.200 0.066 0.000 2.417 134 E HA 0.069 4.419 4.350 0.000 0.000 0.261 134 E C -2.126 174.525 176.600 0.085 0.000 1.000 134 E CA -1.466 54.970 56.400 0.061 0.000 0.919 134 E CB 0.620 30.338 29.700 0.030 0.000 0.955 134 E HN 0.425 nan 8.360 nan 0.000 0.455 135 P HA -0.034 nan 4.420 nan 0.000 0.272 135 P C 0.105 177.475 177.300 0.115 0.000 1.223 135 P CA -0.155 63.023 63.100 0.129 0.000 0.784 135 P CB 0.417 32.182 31.700 0.108 0.000 0.923 136 F N 2.380 122.346 119.950 0.027 0.000 2.032 136 F HA -0.306 4.222 4.527 0.000 0.000 0.297 136 F C 2.014 177.778 175.800 -0.058 0.000 1.125 136 F CA 1.734 59.699 58.000 -0.058 0.000 1.202 136 F CB -0.929 37.913 39.000 -0.263 0.000 0.958 136 F HN 0.235 nan 8.300 nan 0.000 0.491 137 F N 1.581 121.464 119.950 -0.112 0.000 2.120 137 F HA -0.266 4.262 4.527 0.000 0.000 0.300 137 F C 2.455 178.134 175.800 -0.203 0.000 1.095 137 F CA 2.308 60.190 58.000 -0.198 0.000 1.249 137 F CB -0.831 38.095 39.000 -0.123 0.000 0.995 137 F HN 0.102 nan 8.300 nan 0.000 0.480 138 D N -0.656 119.716 120.400 -0.046 0.000 2.123 138 D HA -0.177 4.463 4.640 0.000 0.000 0.196 138 D C 2.360 178.528 176.300 -0.219 0.000 0.992 138 D CA 1.827 55.780 54.000 -0.078 0.000 0.833 138 D CB -0.229 40.585 40.800 0.024 0.000 0.954 138 D HN 0.285 nan 8.370 nan 0.000 0.455 139 S N 0.741 116.281 115.700 -0.266 0.000 2.402 139 S HA -0.128 4.343 4.470 0.000 0.000 0.229 139 S C 1.914 176.266 174.600 -0.413 0.000 1.021 139 S CA 0.255 58.278 58.200 -0.295 0.000 0.974 139 S CB -0.146 62.887 63.200 -0.278 0.000 0.800 139 S HN 0.180 nan 8.310 nan 0.000 0.484 140 L N 2.591 123.430 121.223 -0.639 0.000 2.017 140 L HA -0.076 4.264 4.340 0.000 0.000 0.208 140 L C 2.336 178.934 176.870 -0.454 0.000 1.073 140 L CA 1.712 56.178 54.840 -0.623 0.000 0.745 140 L CB -0.712 40.868 42.059 -0.798 0.000 0.894 140 L HN 0.287 nan 8.230 nan 0.000 0.432 141 V N -2.909 116.699 119.914 -0.510 0.000 2.427 141 V HA -0.192 3.929 4.120 0.000 0.000 0.248 141 V C 2.437 178.398 176.094 -0.222 0.000 1.051 141 V CA 1.852 63.946 62.300 -0.344 0.000 1.048 141 V CB -1.104 30.527 31.823 -0.320 0.000 0.666 141 V HN 0.466 nan 8.190 nan 0.000 0.456 142 K N 0.272 120.549 120.400 -0.204 0.000 2.097 142 K HA -0.094 4.226 4.320 0.000 0.000 0.205 142 K C 2.264 178.770 176.600 -0.156 0.000 1.050 142 K CA 1.858 58.055 56.287 -0.150 0.000 0.938 142 K CB -0.229 32.199 32.500 -0.119 0.000 0.718 142 K HN 0.598 nan 8.250 nan 0.000 0.442 143 Q N 0.199 119.896 119.800 -0.171 0.000 2.403 143 Q HA 0.006 4.346 4.340 0.000 0.000 0.203 143 Q C 0.320 176.236 176.000 -0.140 0.000 0.932 143 Q CA 0.562 56.279 55.803 -0.143 0.000 0.945 143 Q CB 0.678 29.337 28.738 -0.132 0.000 1.045 143 Q HN 0.342 nan 8.270 nan 0.000 0.511 144 T N -4.638 109.817 114.554 -0.166 0.000 2.669 144 T HA 0.280 4.631 4.350 0.000 0.000 0.283 144 T C 0.067 174.651 174.700 -0.194 0.000 1.019 144 T CA -0.719 61.311 62.100 -0.118 0.000 1.039 144 T CB 0.827 69.668 68.868 -0.045 0.000 1.374 144 T HN -0.010 nan 8.240 nan 0.000 0.523 145 H N -0.942 118.112 119.070 -0.028 0.000 2.547 145 H HA 0.415 4.972 4.556 0.000 0.000 0.272 145 H C 0.649 175.977 175.328 0.000 0.000 0.971 145 H CA 0.119 56.162 56.048 -0.009 0.000 1.245 145 H CB -0.084 29.682 29.762 0.007 0.000 1.440 145 H HN 0.317 nan 8.280 nan 0.000 0.540 146 V N 4.207 124.183 119.914 0.104 0.000 2.795 146 V HA -0.112 4.008 4.120 0.000 0.000 0.298 146 V C -1.935 174.191 176.094 0.054 0.000 1.107 146 V CA -0.619 61.727 62.300 0.077 0.000 1.270 146 V CB -0.273 31.559 31.823 0.015 0.000 0.831 146 V HN 0.216 nan 8.190 nan 0.000 0.473 147 P HA -0.004 nan 4.420 nan 0.000 0.265 147 P C 0.093 177.492 177.300 0.164 0.000 1.187 147 P CA -0.082 63.091 63.100 0.123 0.000 0.766 147 P CB 0.260 32.047 31.700 0.146 0.000 0.820 148 N N 3.650 122.448 118.700 0.163 0.000 2.744 148 N HA 0.183 4.923 4.740 0.000 0.000 0.290 148 N C -0.899 174.837 175.510 0.377 0.000 1.206 148 N CA 0.392 53.614 53.050 0.286 0.000 1.119 148 N CB -1.142 37.470 38.487 0.209 0.000 1.449 148 N HN 0.357 nan 8.380 nan 0.000 0.514 149 L N 2.143 123.661 121.223 0.492 0.000 2.765 149 L HA 0.477 4.817 4.340 0.000 0.000 0.254 149 L C -1.936 175.127 176.870 0.321 0.000 0.939 149 L CA -0.884 54.127 54.840 0.284 0.000 0.949 149 L CB 0.733 42.872 42.059 0.133 0.000 1.521 149 L HN 0.177 nan 8.230 nan 0.000 0.434 150 F N 1.652 121.568 119.950 -0.056 0.000 2.645 150 F HA 0.927 5.455 4.527 0.000 0.000 0.310 150 F C -1.017 174.707 175.800 -0.127 0.000 1.102 150 F CA -0.390 57.535 58.000 -0.125 0.000 0.952 150 F CB 1.714 40.540 39.000 -0.290 0.000 1.326 150 F HN 0.482 nan 8.300 nan 0.000 0.456 151 S N 1.822 117.463 115.700 -0.099 0.000 2.569 151 S HA 0.885 5.356 4.470 0.000 0.000 0.280 151 S C -1.595 172.956 174.600 -0.081 0.000 1.111 151 S CA -0.859 57.175 58.200 -0.276 0.000 0.887 151 S CB 1.941 64.828 63.200 -0.521 0.000 1.095 151 S HN 0.877 nan 8.310 nan 0.000 0.476 152 L N 1.489 122.634 121.223 -0.130 0.000 2.386 152 L HA 0.604 4.944 4.340 0.000 0.000 0.271 152 L C -0.496 176.392 176.870 0.030 0.000 0.993 152 L CA -0.463 54.370 54.840 -0.013 0.000 0.819 152 L CB 2.182 44.239 42.059 -0.004 0.000 1.294 152 L HN 0.787 nan 8.230 nan 0.000 0.414 153 Q N 4.353 124.197 119.800 0.073 0.000 2.558 153 Q HA 0.448 4.788 4.340 0.000 0.000 0.252 153 Q C -1.688 174.244 176.000 -0.114 0.000 1.015 153 Q CA -0.499 55.352 55.803 0.079 0.000 0.720 153 Q CB 1.206 30.012 28.738 0.113 0.000 1.215 153 Q HN 0.617 nan 8.270 nan 0.000 0.500 154 L N 2.730 123.818 121.223 -0.225 0.000 2.290 154 L HA 0.457 4.797 4.340 0.000 0.000 0.284 154 L C -0.519 176.230 176.870 -0.202 0.000 1.078 154 L CA -0.736 53.809 54.840 -0.492 0.000 0.815 154 L CB 1.056 42.677 42.059 -0.731 0.000 1.162 154 L HN 0.613 nan 8.230 nan 0.000 0.435 155 c N 3.246 121.797 118.600 -0.082 0.000 2.294 155 c HA 0.519 5.089 4.570 0.000 0.000 0.319 155 c C 1.160 175.338 174.090 0.147 0.000 1.164 155 c CA -1.128 55.226 56.329 0.041 0.000 1.497 155 c CB -0.053 42.469 42.510 0.019 0.000 2.061 155 c HN 0.978 nan 8.230 nan 0.000 0.438 170 V N 0.583 120.444 119.914 -0.088 0.000 3.211 170 V HA 1.093 5.214 4.120 0.000 0.000 0.319 170 V C 0.710 176.820 176.094 0.026 0.000 1.096 170 V CA 0.102 62.373 62.300 -0.048 0.000 1.029 170 V CB 0.992 32.650 31.823 -0.275 0.000 1.137 170 V HN 1.772 nan 8.190 nan 0.000 0.453 171 G N -1.674 107.244 108.800 0.198 0.000 2.649 171 G HA2 0.871 4.831 3.960 0.000 0.000 0.290 171 G HA3 0.871 4.831 3.960 0.000 0.000 0.290 171 G C -0.518 174.465 174.900 0.138 0.000 1.426 171 G CA -0.050 45.129 45.100 0.132 0.000 0.794 171 G HN 1.825 nan 8.290 nan 0.000 0.483 172 G N -1.442 107.369 108.800 0.018 0.000 2.317 172 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 172 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 172 G C -1.316 173.549 174.900 -0.058 0.000 1.287 172 G CA 0.240 45.297 45.100 -0.071 0.000 0.850 172 G HN 1.345 nan 8.290 nan 0.000 0.515 173 S N -0.369 115.294 115.700 -0.061 0.000 2.541 173 S HA 0.693 5.163 4.470 0.000 0.000 0.280 173 S C -0.499 174.102 174.600 0.002 0.000 1.112 173 S CA -0.498 57.693 58.200 -0.015 0.000 0.925 173 S CB 1.675 64.880 63.200 0.008 0.000 1.067 173 S HN 0.879 nan 8.310 nan 0.000 0.479 174 M N 4.505 124.114 119.600 0.015 0.000 2.046 174 M HA 0.493 4.973 4.480 0.000 0.000 0.309 174 M C -1.769 174.560 176.300 0.048 0.000 0.935 174 M CA -0.663 54.655 55.300 0.030 0.000 0.915 174 M CB 0.230 32.828 32.600 -0.004 0.000 1.474 174 M HN 0.417 nan 8.290 nan 0.000 0.415 175 I N 6.728 127.328 120.570 0.050 0.000 2.287 175 I HA 0.246 4.416 4.170 0.000 0.000 0.290 175 I C -0.021 176.094 176.117 -0.002 0.000 1.069 175 I CA -0.539 60.743 61.300 -0.030 0.000 1.237 175 I CB -0.036 37.884 38.000 -0.134 0.000 1.418 175 I HN 0.631 nan 8.210 nan 0.000 0.481 176 I N 5.403 126.007 120.570 0.057 0.000 2.471 176 I HA 0.309 4.479 4.170 0.000 0.000 0.286 176 I C 1.399 177.595 176.117 0.132 0.000 1.079 176 I CA 0.455 61.859 61.300 0.173 0.000 1.398 176 I CB 0.376 38.496 38.000 0.201 0.000 1.403 176 I HN 0.870 nan 8.210 nan 0.000 0.530 177 G N 4.872 113.800 108.800 0.213 0.000 2.358 177 G HA2 -0.159 3.801 3.960 0.000 0.000 0.224 177 G HA3 -0.159 3.801 3.960 0.000 0.000 0.224 177 G C 0.418 175.367 174.900 0.081 0.000 1.073 177 G CA -0.051 45.154 45.100 0.175 0.000 0.635 177 G HN 1.084 nan 8.290 nan 0.000 0.509 178 G N -0.963 107.728 108.800 -0.181 0.000 2.870 178 G HA2 0.660 4.620 3.960 0.000 0.000 0.299 178 G HA3 0.660 4.620 3.960 0.000 0.000 0.299 178 G C -1.391 173.348 174.900 -0.267 0.000 1.324 178 G CA -0.539 44.450 45.100 -0.186 0.000 0.808 178 G HN 0.723 nan 8.290 nan 0.000 0.535 179 I N 1.281 121.837 120.570 -0.023 0.000 2.382 179 I HA 0.238 4.408 4.170 0.000 0.000 0.285 179 I C -1.127 175.206 176.117 0.360 0.000 1.007 179 I CA -0.559 60.829 61.300 0.147 0.000 1.142 179 I CB 1.911 40.014 38.000 0.173 0.000 1.289 179 I HN 0.298 nan 8.210 nan 0.000 0.453 180 D N 5.908 126.501 120.400 0.321 0.000 2.411 180 D HA 0.090 4.730 4.640 0.000 0.000 0.225 180 D C 1.239 177.728 176.300 0.316 0.000 1.156 180 D CA 0.095 54.315 54.000 0.366 0.000 0.874 180 D CB 0.561 41.504 40.800 0.238 0.000 1.034 180 D HN 0.492 nan 8.370 nan 0.000 0.502 181 H N 1.741 120.963 119.070 0.253 0.000 2.492 181 H HA -0.135 4.421 4.556 0.000 0.000 0.296 181 H C 1.521 176.794 175.328 -0.091 0.000 1.095 181 H CA 1.411 57.552 56.048 0.155 0.000 1.281 181 H CB 0.451 30.250 29.762 0.061 0.000 1.374 181 H HN 0.395 nan 8.280 nan 0.000 0.545 182 S N 0.183 115.913 115.700 0.050 0.000 2.631 182 S HA 0.071 4.541 4.470 0.000 0.000 0.217 182 S C 1.520 176.049 174.600 -0.119 0.000 0.958 182 S CA -0.112 58.058 58.200 -0.049 0.000 0.920 182 S CB -0.225 62.968 63.200 -0.010 0.000 0.776 182 S HN 0.289 nan 8.310 nan 0.000 0.517 183 L N 0.389 121.487 121.223 -0.209 0.000 2.640 183 L HA 0.409 4.749 4.340 0.000 0.000 0.230 183 L C 0.192 176.903 176.870 -0.264 0.000 1.123 183 L CA -0.422 54.202 54.840 -0.360 0.000 0.900 183 L CB -0.094 41.515 42.059 -0.750 0.000 1.146 183 L HN 0.572 nan 8.230 nan 0.000 0.484 184 Y N -2.006 118.092 120.300 -0.336 0.000 2.689 184 Y HA 0.757 5.307 4.550 0.000 0.000 0.333 184 Y C -0.434 175.422 175.900 -0.073 0.000 1.190 184 Y CA -1.433 56.579 58.100 -0.146 0.000 1.063 184 Y CB 1.064 39.502 38.460 -0.037 0.000 1.294 184 Y HN -0.090 nan 8.280 nan 0.000 0.466 185 T N -1.413 113.139 114.554 -0.003 0.000 2.883 185 T HA 0.773 5.124 4.350 0.000 0.000 0.296 185 T C 0.243 174.961 174.700 0.031 0.000 1.117 185 T CA -0.271 61.759 62.100 -0.117 0.000 1.006 185 T CB 1.084 69.930 68.868 -0.038 0.000 1.191 185 T HN 2.449 nan 8.240 nan 0.000 0.508 186 G N 1.277 110.070 108.800 -0.012 0.000 2.593 186 G HA2 0.010 3.970 3.960 0.000 0.000 0.237 186 G HA3 0.010 3.970 3.960 0.000 0.000 0.237 186 G C -0.259 174.699 174.900 0.097 0.000 1.312 186 G CA -0.233 44.905 45.100 0.063 0.000 0.896 186 G HN 1.400 nan 8.290 nan 0.000 0.574 187 S N -0.752 115.010 115.700 0.103 0.000 2.593 187 S HA 0.701 5.171 4.470 0.000 0.000 0.297 187 S C 0.166 174.739 174.600 -0.046 0.000 1.112 187 S CA -0.572 57.631 58.200 0.004 0.000 1.043 187 S CB 1.686 64.781 63.200 -0.174 0.000 1.054 187 S HN 0.670 nan 8.310 nan 0.000 0.516 188 L N 1.954 123.048 121.223 -0.215 0.000 2.276 188 L HA 0.405 4.745 4.340 0.000 0.000 0.286 188 L C -1.188 175.277 176.870 -0.675 0.000 1.061 188 L CA -0.203 54.372 54.840 -0.441 0.000 0.807 188 L CB 0.559 42.271 42.059 -0.579 0.000 1.177 188 L HN 0.649 nan 8.230 nan 0.000 0.429 189 W N 2.819 123.691 121.300 -0.714 0.000 2.573 189 W HA 0.463 5.123 4.660 0.000 0.000 0.326 189 W C -0.706 175.197 176.519 -1.027 0.000 1.049 189 W CA -0.209 56.562 57.345 -0.957 0.000 1.220 189 W CB 1.110 29.591 29.460 -1.633 0.000 1.373 189 W HN 0.215 nan 8.180 nan 0.000 0.507 190 Y N 1.265 121.408 120.300 -0.262 0.000 2.387 190 Y HA 0.539 5.089 4.550 0.000 0.000 0.336 190 Y C 0.591 176.622 175.900 0.218 0.000 1.067 190 Y CA -0.774 57.309 58.100 -0.029 0.000 1.114 190 Y CB 2.106 40.538 38.460 -0.047 0.000 1.208 190 Y HN 0.182 nan 8.280 nan 0.000 0.458 191 T N 3.808 118.647 114.554 0.476 0.000 2.885 191 T HA 0.542 4.892 4.350 0.000 0.000 0.285 191 T C -2.926 171.948 174.700 0.290 0.000 1.019 191 T CA -2.759 59.603 62.100 0.438 0.000 1.010 191 T CB 1.214 70.292 68.868 0.350 0.000 1.022 191 T HN 0.245 nan 8.240 nan 0.000 0.466 192 P HA 0.327 nan 4.420 nan 0.000 0.276 192 P C -0.495 176.917 177.300 0.186 0.000 1.230 192 P CA -0.295 62.913 63.100 0.179 0.000 0.776 192 P CB 0.284 32.070 31.700 0.143 0.000 0.888 193 I N 4.075 124.761 120.570 0.194 0.000 2.329 193 I HA 0.091 4.261 4.170 0.000 0.000 0.295 193 I C 2.009 178.235 176.117 0.182 0.000 1.109 193 I CA -0.013 61.425 61.300 0.230 0.000 1.297 193 I CB 0.255 38.421 38.000 0.277 0.000 1.433 193 I HN 0.469 nan 8.210 nan 0.000 0.509 194 R N 5.477 126.092 120.500 0.192 0.000 2.113 194 R HA -0.096 4.244 4.340 0.000 0.000 0.244 194 R C 0.867 177.248 176.300 0.135 0.000 1.142 194 R CA 1.609 57.807 56.100 0.163 0.000 0.953 194 R CB 0.266 30.682 30.300 0.192 0.000 0.860 194 R HN 0.556 nan 8.270 nan 0.000 0.438 195 R N -0.364 120.250 120.500 0.191 0.000 2.710 195 R HA 0.147 4.487 4.340 0.000 0.000 0.270 195 R C -1.535 174.841 176.300 0.127 0.000 1.021 195 R CA -0.521 55.634 56.100 0.092 0.000 0.889 195 R CB 1.773 32.066 30.300 -0.010 0.000 1.243 195 R HN 0.085 nan 8.270 nan 0.000 0.464 196 E N 3.195 123.307 120.200 -0.148 0.000 1.986 196 E HA 0.145 4.495 4.350 0.000 0.000 0.264 196 E C -0.129 176.323 176.600 -0.246 0.000 1.023 196 E CA -0.082 55.937 56.400 -0.636 0.000 0.834 196 E CB 0.442 29.435 29.700 -1.179 0.000 1.111 196 E HN 0.470 nan 8.360 nan 0.000 0.417 197 W N 2.124 123.313 121.300 -0.186 0.000 5.384 197 W HA 0.177 4.838 4.660 0.000 0.000 0.169 197 W C -0.569 175.926 176.519 -0.040 0.000 2.358 197 W CA -0.149 57.167 57.345 -0.048 0.000 2.043 197 W CB -0.130 29.291 29.460 -0.065 0.000 0.884 197 W HN 0.106 nan 8.180 nan 0.000 1.055 198 Y N 0.505 120.537 120.300 -0.447 0.000 2.519 198 Y HA 0.431 4.981 4.550 0.000 0.000 0.324 198 Y C -0.285 175.513 175.900 -0.170 0.000 1.214 198 Y CA -0.986 56.845 58.100 -0.449 0.000 1.260 198 Y CB 0.727 38.701 38.460 -0.810 0.000 1.311 198 Y HN -0.203 nan 8.280 nan 0.000 0.505 199 Y N 1.035 121.507 120.300 0.287 0.000 2.623 199 Y HA 0.081 4.631 4.550 0.000 0.000 0.341 199 Y C 0.494 176.540 175.900 0.245 0.000 1.292 199 Y CA -0.297 58.015 58.100 0.352 0.000 1.840 199 Y CB -0.350 38.355 38.460 0.408 0.000 1.865 199 Y HN 0.424 nan 8.280 nan 0.000 0.440 200 E N 2.229 122.606 120.200 0.296 0.000 2.344 200 E HA 0.363 4.713 4.350 0.000 0.000 0.270 200 E C -0.636 176.112 176.600 0.247 0.000 1.021 200 E CA -0.455 56.090 56.400 0.242 0.000 0.887 200 E CB 0.715 30.636 29.700 0.367 0.000 0.997 200 E HN 0.364 nan 8.360 nan 0.000 0.429 201 V N 1.685 121.708 119.914 0.181 0.000 3.155 201 V HA 0.616 4.737 4.120 0.000 0.000 0.313 201 V C -0.337 175.820 176.094 0.104 0.000 1.162 201 V CA -1.063 61.321 62.300 0.140 0.000 1.048 201 V CB 1.631 33.514 31.823 0.100 0.000 1.092 201 V HN 0.614 nan 8.190 nan 0.000 0.447 202 I N 1.840 122.451 120.570 0.068 0.000 2.411 202 I HA 0.459 4.629 4.170 0.000 0.000 0.284 202 I C -0.674 175.443 176.117 -0.000 0.000 1.012 202 I CA -0.299 61.037 61.300 0.060 0.000 1.119 202 I CB 1.593 39.639 38.000 0.077 0.000 1.261 202 I HN 0.478 nan 8.210 nan 0.000 0.448 203 I N 6.751 127.324 120.570 0.004 0.000 2.352 203 I HA 0.071 4.242 4.170 0.000 0.000 0.290 203 I C 1.223 177.355 176.117 0.025 0.000 1.036 203 I CA -0.158 61.109 61.300 -0.055 0.000 1.336 203 I CB 1.506 39.454 38.000 -0.088 0.000 1.407 203 I HN 0.506 nan 8.210 nan 0.000 0.497 204 V N 3.264 123.164 119.914 -0.023 0.000 3.578 204 V HA 0.398 4.519 4.120 0.000 0.000 0.290 204 V C 0.481 176.578 176.094 0.005 0.000 1.376 204 V CA 0.046 62.367 62.300 0.036 0.000 1.083 204 V CB -0.194 31.633 31.823 0.007 0.000 0.911 204 V HN 0.880 nan 8.190 nan 0.000 0.433 205 R N -0.315 120.103 120.500 -0.138 0.000 2.633 205 R HA 0.622 4.962 4.340 0.000 0.000 0.255 205 R C -2.477 173.574 176.300 -0.415 0.000 1.106 205 R CA -0.366 55.549 56.100 -0.308 0.000 0.959 205 R CB 2.415 32.284 30.300 -0.718 0.000 1.259 205 R HN 0.063 nan 8.270 nan 0.000 0.453 206 V N 2.979 122.597 119.914 -0.494 0.000 2.656 206 V HA 0.545 4.665 4.120 0.000 0.000 0.307 206 V C -0.485 175.499 176.094 -0.183 0.000 1.051 206 V CA -0.666 61.395 62.300 -0.398 0.000 0.893 206 V CB 1.959 33.400 31.823 -0.636 0.000 0.999 206 V HN 0.807 nan 8.190 nan 0.000 0.426 207 E N 3.512 123.664 120.200 -0.081 0.000 2.392 207 E HA 0.685 5.035 4.350 0.000 0.000 0.269 207 E C -1.656 174.939 176.600 -0.008 0.000 0.924 207 E CA -0.830 55.550 56.400 -0.033 0.000 0.784 207 E CB 2.592 32.303 29.700 0.019 0.000 1.292 207 E HN 0.374 nan 8.360 nan 0.000 0.447 208 I N 2.630 123.204 120.570 0.006 0.000 2.548 208 I HA 0.187 4.357 4.170 0.000 0.000 0.287 208 I C -0.394 175.750 176.117 0.044 0.000 1.103 208 I CA -0.736 60.581 61.300 0.029 0.000 1.049 208 I CB 1.213 39.219 38.000 0.011 0.000 1.232 208 I HN 0.595 nan 8.210 nan 0.000 0.429 209 N N 4.630 123.374 118.700 0.073 0.000 2.701 209 N HA -0.226 4.514 4.740 0.000 0.000 0.252 209 N C 1.248 176.787 175.510 0.048 0.000 1.002 209 N CA 1.571 54.665 53.050 0.073 0.000 0.758 209 N CB -0.574 37.962 38.487 0.081 0.000 0.937 209 N HN 1.153 nan 8.380 nan 0.000 0.538 210 G N -1.412 107.413 108.800 0.041 0.000 2.205 210 G HA2 -0.384 3.576 3.960 0.000 0.000 0.261 210 G HA3 -0.384 3.576 3.960 0.000 0.000 0.261 210 G C -0.052 174.850 174.900 0.003 0.000 0.980 210 G CA 0.613 45.730 45.100 0.027 0.000 0.632 210 G HN 0.715 nan 8.290 nan 0.000 0.533 211 Q N 1.000 120.800 119.800 -0.000 0.000 2.296 211 Q HA 0.440 4.781 4.340 0.000 0.000 0.257 211 Q C -0.285 175.696 176.000 -0.031 0.000 0.942 211 Q CA -0.717 55.076 55.803 -0.016 0.000 0.939 211 Q CB 0.636 29.368 28.738 -0.010 0.000 1.198 211 Q HN 0.228 nan 8.270 nan 0.000 0.429 212 D N 3.273 123.643 120.400 -0.050 0.000 2.506 212 D HA -0.112 4.528 4.640 0.000 0.000 0.234 212 D C 0.600 176.887 176.300 -0.021 0.000 1.143 212 D CA 0.203 54.166 54.000 -0.061 0.000 0.871 212 D CB 0.962 41.719 40.800 -0.072 0.000 1.190 212 D HN 0.606 nan 8.370 nan 0.000 0.459 213 L N 3.533 124.763 121.223 0.012 0.000 2.240 213 L HA 0.046 4.386 4.340 0.000 0.000 0.211 213 L C 1.088 177.992 176.870 0.056 0.000 1.106 213 L CA 0.914 55.786 54.840 0.052 0.000 0.793 213 L CB -0.640 41.494 42.059 0.126 0.000 0.927 213 L HN 0.727 nan 8.230 nan 0.000 0.446 214 K N 0.623 121.063 120.400 0.067 0.000 4.868 214 K HA -0.212 4.108 4.320 0.000 0.000 0.314 214 K C -0.958 175.617 176.600 -0.042 0.000 0.932 214 K CA 0.502 56.795 56.287 0.010 0.000 0.998 214 K CB -0.887 31.600 32.500 -0.023 0.000 1.704 214 K HN 0.290 nan 8.250 nan 0.000 0.426 215 M N 1.116 120.644 119.600 -0.119 0.000 2.631 215 M HA 0.195 4.676 4.480 0.000 0.000 0.288 215 M C -0.454 175.625 176.300 -0.368 0.000 1.260 215 M CA -1.114 54.029 55.300 -0.262 0.000 0.842 215 M CB 1.346 33.726 32.600 -0.366 0.000 1.743 215 M HN 0.190 nan 8.290 nan 0.000 0.461 216 D N 1.387 121.609 120.400 -0.297 0.000 2.434 216 D HA 0.026 4.667 4.640 0.000 0.000 0.252 216 D C 1.243 177.310 176.300 -0.390 0.000 1.185 216 D CA -0.158 53.692 54.000 -0.250 0.000 0.886 216 D CB 0.966 41.663 40.800 -0.172 0.000 1.148 216 D HN 0.809 nan 8.370 nan 0.000 0.483 217 c N 3.890 122.308 118.600 -0.303 0.000 2.393 217 c HA -0.125 4.445 4.570 0.000 0.000 0.292 217 c C 2.041 176.054 174.090 -0.128 0.000 1.347 217 c CA 0.220 56.404 56.329 -0.242 0.000 1.810 217 c CB -0.762 41.783 42.510 0.058 0.000 1.899 217 c HN 0.623 nan 8.230 nan 0.000 0.532 218 K N 0.560 120.897 120.400 -0.105 0.000 2.211 218 K HA -0.076 4.244 4.320 0.000 0.000 0.203 218 K C 2.129 178.702 176.600 -0.046 0.000 1.050 218 K CA 1.226 57.512 56.287 -0.001 0.000 0.945 218 K CB -0.139 32.384 32.500 0.039 0.000 0.732 218 K HN 0.552 nan 8.250 nan 0.000 0.451 219 E N 0.016 120.095 120.200 -0.202 0.000 2.204 219 E HA -0.158 4.192 4.350 0.000 0.000 0.194 219 E C 1.730 178.325 176.600 -0.008 0.000 0.989 219 E CA 1.150 57.439 56.400 -0.186 0.000 0.824 219 E CB -0.160 29.361 29.700 -0.298 0.000 0.756 219 E HN 0.522 nan 8.360 nan 0.000 0.477 220 Y N 0.934 121.243 120.300 0.016 0.000 2.242 220 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 220 Y C 1.389 177.310 175.900 0.035 0.000 1.137 220 Y CA 0.489 58.599 58.100 0.017 0.000 1.181 220 Y CB 0.209 38.665 38.460 -0.006 0.000 0.989 220 Y HN 0.014 nan 8.280 nan 0.000 0.527 221 N N -0.455 118.372 118.700 0.211 0.000 2.458 221 N HA -0.030 4.711 4.740 0.000 0.000 0.274 221 N C -0.917 174.675 175.510 0.138 0.000 1.242 221 N CA -0.140 53.003 53.050 0.155 0.000 0.904 221 N CB -0.076 38.509 38.487 0.163 0.000 1.206 221 N HN 0.194 nan 8.380 nan 0.000 0.510 222 Y N 2.708 122.965 120.300 -0.071 0.000 2.730 222 Y HA 0.004 4.554 4.550 0.000 0.000 0.354 222 Y C 0.929 176.691 175.900 -0.229 0.000 1.139 222 Y CA 0.418 58.355 58.100 -0.272 0.000 1.516 222 Y CB -0.336 37.963 38.460 -0.267 0.000 1.204 222 Y HN 0.259 nan 8.280 nan 0.000 0.520 223 D N 1.814 121.961 120.400 -0.421 0.000 2.954 223 D HA -0.190 4.450 4.640 0.000 0.000 0.238 223 D C -0.900 175.480 176.300 0.133 0.000 0.925 223 D CA 1.927 55.832 54.000 -0.159 0.000 1.960 223 D CB -1.085 39.501 40.800 -0.357 0.000 1.294 223 D HN 0.715 nan 8.370 nan 0.000 0.616 224 K N -1.389 119.032 120.400 0.035 0.000 2.736 224 K HA 0.644 4.964 4.320 0.000 0.000 0.290 224 K C -1.701 174.903 176.600 0.008 0.000 1.033 224 K CA -0.804 55.535 56.287 0.086 0.000 0.852 224 K CB 1.107 33.662 32.500 0.090 0.000 1.494 224 K HN 0.029 nan 8.250 nan 0.000 0.378 225 S N 1.126 116.845 115.700 0.033 0.000 2.647 225 S HA 0.613 5.083 4.470 0.000 0.000 0.300 225 S C -0.574 174.032 174.600 0.011 0.000 1.129 225 S CA -0.842 57.365 58.200 0.012 0.000 1.029 225 S CB 0.412 63.637 63.200 0.041 0.000 1.007 225 S HN 0.538 nan 8.310 nan 0.000 0.484 226 I N -0.166 120.388 120.570 -0.025 0.000 2.785 226 I HA 0.785 4.955 4.170 0.000 0.000 0.302 226 I C -1.059 175.120 176.117 0.103 0.000 1.069 226 I CA -1.263 60.054 61.300 0.029 0.000 1.045 226 I CB 1.814 39.752 38.000 -0.103 0.000 1.236 226 I HN 0.208 nan 8.210 nan 0.000 0.429 227 V N 3.057 123.100 119.914 0.216 0.000 2.383 227 V HA 0.382 4.502 4.120 0.000 0.000 0.275 227 V C -0.817 175.431 176.094 0.258 0.000 1.036 227 V CA 0.150 62.598 62.300 0.246 0.000 0.889 227 V CB 0.895 32.896 31.823 0.296 0.000 0.985 227 V HN 0.798 nan 8.190 nan 0.000 0.459 228 D N 2.958 123.464 120.400 0.175 0.000 2.479 228 D HA 0.210 4.850 4.640 0.000 0.000 0.246 228 D C 0.982 177.339 176.300 0.095 0.000 1.336 228 D CA -0.081 54.002 54.000 0.139 0.000 0.967 228 D CB 1.921 42.786 40.800 0.108 0.000 1.275 228 D HN 0.439 nan 8.370 nan 0.000 0.577 229 S N 1.491 117.231 115.700 0.066 0.000 2.507 229 S HA -0.000 4.470 4.470 0.000 0.000 0.235 229 S C 1.861 176.481 174.600 0.034 0.000 0.988 229 S CA 0.665 58.893 58.200 0.047 0.000 0.944 229 S CB -0.048 63.149 63.200 -0.005 0.000 0.762 229 S HN 0.442 nan 8.310 nan 0.000 0.526 230 G N 0.508 109.317 108.800 0.014 0.000 2.813 230 G HA2 0.198 4.158 3.960 0.000 0.000 0.209 230 G HA3 0.198 4.158 3.960 0.000 0.000 0.209 230 G C 0.230 175.123 174.900 -0.011 0.000 1.150 230 G CA 0.240 45.323 45.100 -0.028 0.000 0.785 230 G HN 0.506 nan 8.290 nan 0.000 0.535 231 T N 0.391 114.958 114.554 0.023 0.000 2.779 231 T HA 0.368 4.718 4.350 0.000 0.000 0.280 231 T C 1.296 176.013 174.700 0.028 0.000 0.987 231 T CA -0.380 61.730 62.100 0.018 0.000 0.966 231 T CB 1.883 70.762 68.868 0.018 0.000 0.933 231 T HN -0.033 nan 8.240 nan 0.000 0.442 232 T N 3.258 117.821 114.554 0.014 0.000 2.737 232 T HA -0.038 4.312 4.350 0.000 0.000 0.265 232 T C 1.101 175.810 174.700 0.016 0.000 1.038 232 T CA 1.057 63.168 62.100 0.019 0.000 1.144 232 T CB -0.088 68.780 68.868 -0.000 0.000 0.866 232 T HN 0.402 nan 8.240 nan 0.000 0.434 233 N N 0.659 119.355 118.700 -0.008 0.000 2.434 233 N HA 0.348 5.088 4.740 0.000 0.000 0.266 233 N C -0.832 174.668 175.510 -0.015 0.000 1.223 233 N CA -0.560 52.473 53.050 -0.029 0.000 0.972 233 N CB 0.446 38.891 38.487 -0.070 0.000 1.207 233 N HN 0.140 nan 8.380 nan 0.000 0.525 234 L N 1.556 122.762 121.223 -0.028 0.000 2.255 234 L HA 0.357 4.697 4.340 0.000 0.000 0.289 234 L C -0.410 176.446 176.870 -0.023 0.000 1.046 234 L CA -0.387 54.451 54.840 -0.003 0.000 0.816 234 L CB 0.023 42.089 42.059 0.012 0.000 1.197 234 L HN 0.333 nan 8.230 nan 0.000 0.427 235 R N 5.841 126.328 120.500 -0.021 0.000 2.532 235 R HA 0.750 5.091 4.340 0.000 0.000 0.295 235 R C -1.242 175.054 176.300 -0.006 0.000 0.968 235 R CA -0.784 55.291 56.100 -0.043 0.000 0.916 235 R CB 2.135 32.392 30.300 -0.071 0.000 1.124 235 R HN 0.572 nan 8.270 nan 0.000 0.463 236 L N 2.018 123.250 121.223 0.014 0.000 2.376 236 L HA 0.538 4.878 4.340 0.000 0.000 0.258 236 L C -2.458 174.453 176.870 0.069 0.000 1.013 236 L CA -2.703 52.181 54.840 0.074 0.000 0.822 236 L CB 2.180 44.338 42.059 0.166 0.000 1.388 236 L HN 0.275 nan 8.230 nan 0.000 0.413 237 P HA -0.017 nan 4.420 nan 0.000 0.271 237 P C 0.167 177.551 177.300 0.139 0.000 1.233 237 P CA -0.161 63.007 63.100 0.114 0.000 0.795 237 P CB 0.673 32.480 31.700 0.178 0.000 0.936 238 K N 1.392 121.868 120.400 0.127 0.000 1.991 238 K HA -0.223 4.097 4.320 0.000 0.000 0.212 238 K C 1.631 178.326 176.600 0.160 0.000 1.049 238 K CA 1.955 58.323 56.287 0.135 0.000 0.932 238 K CB -0.282 32.277 32.500 0.098 0.000 0.717 238 K HN 0.217 nan 8.250 nan 0.000 0.441 239 K N 0.202 120.659 120.400 0.095 0.000 2.032 239 K HA -0.145 4.176 4.320 0.000 0.000 0.209 239 K C 2.075 178.726 176.600 0.086 0.000 1.048 239 K CA 1.746 58.066 56.287 0.055 0.000 0.927 239 K CB -0.252 32.236 32.500 -0.020 0.000 0.712 239 K HN -0.002 nan 8.250 nan 0.000 0.441 240 V N 1.133 121.121 119.914 0.123 0.000 2.332 240 V HA -0.251 3.869 4.120 0.000 0.000 0.248 240 V C 2.007 178.204 176.094 0.173 0.000 1.055 240 V CA 1.772 64.171 62.300 0.165 0.000 1.038 240 V CB -0.543 31.417 31.823 0.230 0.000 0.651 240 V HN 0.233 nan 8.190 nan 0.000 0.450 241 F N 1.371 121.355 119.950 0.056 0.000 2.095 241 F HA -0.201 4.326 4.527 0.000 0.000 0.298 241 F C 2.360 178.193 175.800 0.054 0.000 1.104 241 F CA 2.166 60.199 58.000 0.055 0.000 1.232 241 F CB -0.294 38.739 39.000 0.054 0.000 0.987 241 F HN 0.257 nan 8.300 nan 0.000 0.475 242 E N 0.265 120.472 120.200 0.011 0.000 2.051 242 E HA -0.190 4.160 4.350 0.000 0.000 0.192 242 E C 2.418 178.930 176.600 -0.146 0.000 0.991 242 E CA 1.087 57.422 56.400 -0.108 0.000 0.799 242 E CB -0.577 29.137 29.700 0.024 0.000 0.748 242 E HN 0.473 nan 8.360 nan 0.000 0.449 243 A N 1.563 124.344 122.820 -0.065 0.000 1.940 243 A HA -0.179 4.142 4.320 0.000 0.000 0.219 243 A C 2.369 179.899 177.584 -0.091 0.000 1.176 243 A CA 1.910 53.911 52.037 -0.059 0.000 0.631 243 A CB -0.633 18.364 19.000 -0.005 0.000 0.814 243 A HN 0.303 nan 8.150 nan 0.000 0.446 244 A N -0.697 122.058 122.820 -0.108 0.000 1.872 244 A HA 0.093 4.413 4.320 0.000 0.000 0.214 244 A C 2.195 179.665 177.584 -0.191 0.000 1.187 244 A CA 1.535 53.502 52.037 -0.116 0.000 0.614 244 A CB -0.892 18.065 19.000 -0.072 0.000 0.826 244 A HN 0.418 nan 8.150 nan 0.000 0.442 245 V N 0.620 120.331 119.914 -0.337 0.000 2.343 245 V HA -0.290 3.830 4.120 0.000 0.000 0.247 245 V C 2.474 178.320 176.094 -0.414 0.000 1.051 245 V CA 2.401 64.464 62.300 -0.395 0.000 1.036 245 V CB -0.810 30.684 31.823 -0.549 0.000 0.654 245 V HN 0.673 nan 8.190 nan 0.000 0.451 246 K N 0.280 120.493 120.400 -0.312 0.000 1.987 246 K HA -0.258 4.063 4.320 0.000 0.000 0.216 246 K C 2.567 179.036 176.600 -0.219 0.000 1.051 246 K CA 2.087 58.222 56.287 -0.253 0.000 0.942 246 K CB -0.547 31.854 32.500 -0.165 0.000 0.722 246 K HN 0.359 nan 8.250 nan 0.000 0.444 247 S N 0.535 116.142 115.700 -0.154 0.000 2.368 247 S HA -0.170 4.300 4.470 0.000 0.000 0.226 247 S C 1.939 176.483 174.600 -0.094 0.000 1.044 247 S CA 1.808 59.947 58.200 -0.102 0.000 1.062 247 S CB -0.394 62.765 63.200 -0.067 0.000 0.931 247 S HN 0.385 nan 8.310 nan 0.000 0.440 248 I N 0.677 121.179 120.570 -0.113 0.000 2.454 248 I HA -0.148 4.023 4.170 0.000 0.000 0.254 248 I C 2.598 178.669 176.117 -0.077 0.000 1.156 248 I CA 1.046 62.323 61.300 -0.038 0.000 1.433 248 I CB -0.263 37.730 38.000 -0.011 0.000 1.082 248 I HN 0.279 nan 8.210 nan 0.000 0.432 249 K N 1.028 121.239 120.400 -0.314 0.000 2.007 249 K HA -0.083 4.238 4.320 0.000 0.000 0.206 249 K C 2.362 178.884 176.600 -0.130 0.000 1.047 249 K CA 1.350 57.400 56.287 -0.396 0.000 0.937 249 K CB -0.198 31.933 32.500 -0.614 0.000 0.718 249 K HN 0.260 nan 8.250 nan 0.000 0.438 250 A N 1.348 124.095 122.820 -0.121 0.000 1.908 250 A HA -0.191 4.130 4.320 0.000 0.000 0.218 250 A C 2.290 179.860 177.584 -0.022 0.000 1.181 250 A CA 2.112 54.110 52.037 -0.065 0.000 0.627 250 A CB -0.758 18.204 19.000 -0.064 0.000 0.818 250 A HN 0.407 nan 8.150 nan 0.000 0.445 251 A N -0.070 122.751 122.820 0.001 0.000 2.019 251 A HA -0.009 4.311 4.320 0.000 0.000 0.219 251 A C 2.150 179.762 177.584 0.047 0.000 1.164 251 A CA 1.964 54.023 52.037 0.037 0.000 0.644 251 A CB -0.621 18.423 19.000 0.074 0.000 0.805 251 A HN 0.965 nan 8.150 nan 0.000 0.449 252 S N -0.120 115.627 115.700 0.079 0.000 2.572 252 S HA 0.064 4.534 4.470 0.000 0.000 0.228 252 S C 1.383 175.997 174.600 0.024 0.000 0.963 252 S CA 0.557 58.789 58.200 0.055 0.000 0.939 252 S CB -0.338 62.995 63.200 0.223 0.000 0.804 252 S HN 0.781 nan 8.310 nan 0.000 0.480 253 S N 1.334 117.035 115.700 0.001 0.000 2.520 253 S HA -0.169 4.301 4.470 0.000 0.000 0.249 253 S C 1.536 176.085 174.600 -0.085 0.000 0.983 253 S CA 1.426 59.603 58.200 -0.039 0.000 0.958 253 S CB -1.326 61.851 63.200 -0.038 0.000 0.750 253 S HN 0.506 nan 8.310 nan 0.000 0.527 254 T N 1.864 116.363 114.554 -0.092 0.000 2.759 254 T HA -0.025 4.325 4.350 0.000 0.000 0.269 254 T C 0.614 175.226 174.700 -0.147 0.000 1.042 254 T CA 1.209 63.247 62.100 -0.103 0.000 1.140 254 T CB -0.173 68.635 68.868 -0.099 0.000 0.864 254 T HN 0.663 nan 8.240 nan 0.000 0.455 255 E N 0.411 120.472 120.200 -0.231 0.000 2.288 255 E HA 0.438 4.788 4.350 0.000 0.000 0.268 255 E C -0.827 175.326 176.600 -0.745 0.000 0.885 255 E CA -0.903 55.256 56.400 -0.403 0.000 0.767 255 E CB 1.494 30.984 29.700 -0.350 0.000 1.220 255 E HN -0.110 nan 8.360 nan 0.000 0.427 256 K N 1.800 121.765 120.400 -0.724 0.000 2.207 256 K HA 0.587 4.907 4.320 0.000 0.000 0.255 256 K C -0.983 175.158 176.600 -0.764 0.000 0.941 256 K CA -0.577 55.332 56.287 -0.630 0.000 0.825 256 K CB 1.017 33.385 32.500 -0.221 0.000 1.119 256 K HN 0.355 nan 8.250 nan 0.000 0.430 257 F N 0.414 120.407 119.950 0.073 0.000 2.613 257 F HA 0.407 4.934 4.527 0.000 0.000 0.310 257 F C -2.141 173.692 175.800 0.054 0.000 1.085 257 F CA -2.870 55.093 58.000 -0.062 0.000 0.945 257 F CB 0.006 38.784 39.000 -0.370 0.000 1.298 257 F HN 0.282 nan 8.300 nan 0.000 0.455 258 P HA -0.101 nan 4.420 nan 0.000 0.257 258 P C 0.502 177.966 177.300 0.274 0.000 1.162 258 P CA 0.484 63.698 63.100 0.189 0.000 0.762 258 P CB 0.839 32.611 31.700 0.120 0.000 0.753 259 D N 3.446 124.028 120.400 0.303 0.000 2.280 259 D HA -0.148 4.492 4.640 0.000 0.000 0.206 259 D C 1.930 178.434 176.300 0.338 0.000 0.988 259 D CA 1.769 56.010 54.000 0.401 0.000 0.886 259 D CB -0.328 40.633 40.800 0.268 0.000 0.914 259 D HN 0.611 nan 8.370 nan 0.000 0.473 260 G N -0.848 108.085 108.800 0.221 0.000 2.679 260 G HA2 -0.204 3.756 3.960 0.000 0.000 0.212 260 G HA3 -0.204 3.756 3.960 0.000 0.000 0.212 260 G C 1.279 176.256 174.900 0.127 0.000 1.137 260 G CA 0.020 45.218 45.100 0.165 0.000 0.787 260 G HN 0.303 nan 8.290 nan 0.000 0.534 261 F N 0.200 120.089 119.950 -0.101 0.000 2.234 261 F HA 0.100 4.627 4.527 0.000 0.000 0.296 261 F C 1.859 177.455 175.800 -0.341 0.000 1.089 261 F CA 0.532 58.344 58.000 -0.315 0.000 1.343 261 F CB -0.146 38.481 39.000 -0.622 0.000 1.040 261 F HN 0.205 nan 8.300 nan 0.000 0.498 262 W N 0.763 122.051 121.300 -0.020 0.000 2.848 262 W HA 0.081 4.741 4.660 0.000 0.000 0.241 262 W C 0.863 177.508 176.519 0.211 0.000 1.289 262 W CA 0.225 57.512 57.345 -0.096 0.000 1.396 262 W CB -0.372 29.080 29.460 -0.014 0.000 1.138 262 W HN -0.008 nan 8.180 nan 0.000 0.677 263 L N 0.346 121.725 121.223 0.260 0.000 3.014 263 L HA 0.395 4.735 4.340 0.000 0.000 0.263 263 L C 1.604 178.550 176.870 0.126 0.000 1.207 263 L CA 0.075 55.064 54.840 0.248 0.000 1.017 263 L CB -0.284 41.895 42.059 0.199 0.000 1.360 263 L HN 0.075 nan 8.230 nan 0.000 0.560 264 G N 0.860 109.697 108.800 0.062 0.000 2.321 264 G HA2 -0.319 3.641 3.960 0.000 0.000 0.287 264 G HA3 -0.319 3.641 3.960 0.000 0.000 0.287 264 G C 0.669 175.572 174.900 0.006 0.000 1.018 264 G CA 1.081 46.175 45.100 -0.010 0.000 0.855 264 G HN 0.553 nan 8.290 nan 0.000 0.507 265 E N -1.537 118.677 120.200 0.024 0.000 2.228 265 E HA 0.090 4.441 4.350 0.000 0.000 0.197 265 E C 1.026 177.656 176.600 0.050 0.000 0.909 265 E CA -0.047 56.378 56.400 0.041 0.000 0.911 265 E CB 0.120 29.856 29.700 0.059 0.000 0.887 265 E HN 0.459 nan 8.360 nan 0.000 0.481 266 Q N 0.976 120.819 119.800 0.071 0.000 2.230 266 Q HA 0.339 4.679 4.340 0.000 0.000 0.253 266 Q C -0.235 175.866 176.000 0.169 0.000 0.919 266 Q CA -0.252 55.613 55.803 0.103 0.000 0.908 266 Q CB 1.887 30.697 28.738 0.120 0.000 1.245 266 Q HN 0.194 nan 8.270 nan 0.000 0.437 267 L N 0.493 121.787 121.223 0.118 0.000 2.488 267 L HA 0.629 4.969 4.340 0.000 0.000 0.249 267 L C 0.097 177.005 176.870 0.063 0.000 1.151 267 L CA -0.827 54.093 54.840 0.133 0.000 0.806 267 L CB 0.781 42.864 42.059 0.040 0.000 1.261 267 L HN 0.234 nan 8.230 nan 0.000 0.484 268 V N -0.035 119.865 119.914 -0.023 0.000 2.733 268 V HA 0.517 4.638 4.120 0.000 0.000 0.306 268 V C -1.110 174.745 176.094 -0.398 0.000 1.084 268 V CA -0.326 61.761 62.300 -0.356 0.000 0.905 268 V CB 1.704 33.104 31.823 -0.705 0.000 1.010 268 V HN 0.899 nan 8.190 nan 0.000 0.424 269 c N 5.521 123.725 118.600 -0.660 0.000 2.889 269 c HA 0.802 5.372 4.570 0.000 0.000 0.307 269 c C -1.113 172.534 174.090 -0.738 0.000 1.251 269 c CA -0.949 55.097 56.329 -0.470 0.000 1.593 269 c CB 1.927 44.301 42.510 -0.226 0.000 2.104 269 c HN 0.898 nan 8.230 nan 0.000 0.476 270 W N 0.174 121.485 121.300 0.019 0.000 3.167 270 W HA 0.357 5.017 4.660 0.000 0.000 0.324 270 W C -1.109 175.407 176.519 -0.005 0.000 1.230 270 W CA -0.503 56.844 57.345 0.003 0.000 1.184 270 W CB 1.282 30.736 29.460 -0.010 0.000 1.414 270 W HN 0.629 nan 8.180 nan 0.000 0.551 271 Q N 1.205 121.127 119.800 0.204 0.000 2.283 271 Q HA 0.282 4.622 4.340 0.000 0.000 0.301 271 Q C 0.493 176.568 176.000 0.125 0.000 1.063 271 Q CA 0.259 56.132 55.803 0.116 0.000 0.952 271 Q CB 0.004 28.795 28.738 0.088 0.000 1.166 271 Q HN 0.355 nan 8.270 nan 0.000 0.381 272 A N 2.330 125.202 122.820 0.086 0.000 2.608 272 A HA 0.314 4.634 4.320 0.000 0.000 0.239 272 A C 1.536 179.171 177.584 0.084 0.000 1.018 272 A CA 0.805 52.891 52.037 0.082 0.000 0.766 272 A CB -0.832 18.200 19.000 0.053 0.000 0.928 272 A HN 1.349 nan 8.150 nan 0.000 0.512 273 G N 1.383 110.243 108.800 0.099 0.000 2.234 273 G HA2 -0.259 3.702 3.960 0.000 0.000 0.260 273 G HA3 -0.259 3.702 3.960 0.000 0.000 0.260 273 G C 0.913 175.848 174.900 0.058 0.000 0.987 273 G CA 1.362 46.515 45.100 0.089 0.000 0.625 273 G HN 2.348 nan 8.290 nan 0.000 0.532 274 T N -0.718 113.859 114.554 0.038 0.000 3.243 274 T HA 0.480 4.830 4.350 0.000 0.000 0.264 274 T C 0.630 175.209 174.700 -0.202 0.000 1.000 274 T CA 0.845 62.931 62.100 -0.023 0.000 0.901 274 T CB 0.143 69.033 68.868 0.035 0.000 1.083 274 T HN 0.358 nan 8.240 nan 0.000 0.559 275 T N 5.914 120.241 114.554 -0.379 0.000 2.829 275 T HA 0.200 4.550 4.350 0.000 0.000 0.293 275 T C -2.068 171.953 174.700 -1.132 0.000 0.970 275 T CA -0.796 60.702 62.100 -1.004 0.000 1.168 275 T CB 0.835 68.879 68.868 -1.373 0.000 0.911 275 T HN 0.271 nan 8.240 nan 0.000 0.535 276 P HA 0.047 nan 4.420 nan 0.000 0.231 276 P C 0.241 177.359 177.300 -0.304 0.000 1.756 276 P CA -0.244 62.512 63.100 -0.572 0.000 0.990 276 P CB -0.316 31.072 31.700 -0.521 0.000 1.973 277 W N 2.374 123.615 121.300 -0.098 0.000 2.321 277 W HA -0.285 4.375 4.660 0.000 0.000 0.306 277 W C 2.202 178.798 176.519 0.129 0.000 1.217 277 W CA 1.372 58.741 57.345 0.040 0.000 1.257 277 W CB -1.392 28.054 29.460 -0.024 0.000 1.145 277 W HN 0.283 nan 8.180 nan 0.000 0.509 278 N N 1.727 120.598 118.700 0.285 0.000 2.364 278 N HA -0.216 4.524 4.740 0.000 0.000 0.183 278 N C 1.401 176.982 175.510 0.118 0.000 1.022 278 N CA 2.064 55.228 53.050 0.190 0.000 0.883 278 N CB -1.239 37.320 38.487 0.120 0.000 0.965 278 N HN 0.458 nan 8.380 nan 0.000 0.438 279 I N -3.801 116.779 120.570 0.017 0.000 2.676 279 I HA 0.139 4.310 4.170 0.000 0.000 0.259 279 I C -0.324 175.761 176.117 -0.053 0.000 1.194 279 I CA 0.177 61.421 61.300 -0.094 0.000 1.473 279 I CB -0.316 37.528 38.000 -0.259 0.000 1.096 279 I HN -0.176 nan 8.210 nan 0.000 0.443 280 F N 3.971 124.038 119.950 0.194 0.000 2.396 280 F HA 0.484 5.011 4.527 0.000 0.000 0.343 280 F C -1.850 174.115 175.800 0.275 0.000 1.104 280 F CA -2.783 55.391 58.000 0.291 0.000 1.161 280 F CB 0.155 39.369 39.000 0.357 0.000 1.146 280 F HN -0.088 nan 8.300 nan 0.000 0.522 281 P HA 0.208 nan 4.420 nan 0.000 0.276 281 P C -0.837 176.689 177.300 0.377 0.000 1.252 281 P CA -0.267 63.028 63.100 0.325 0.000 0.802 281 P CB 1.542 33.381 31.700 0.232 0.000 1.035 282 V N -1.016 119.052 119.914 0.256 0.000 2.743 282 V HA 0.545 4.665 4.120 0.000 0.000 0.301 282 V C 0.154 176.368 176.094 0.201 0.000 1.057 282 V CA -0.771 61.672 62.300 0.239 0.000 1.006 282 V CB 0.725 32.638 31.823 0.150 0.000 1.024 282 V HN 0.303 nan 8.190 nan 0.000 0.473 283 I N 2.486 123.176 120.570 0.201 0.000 2.433 283 I HA 0.532 4.702 4.170 0.000 0.000 0.292 283 I C -0.098 176.062 176.117 0.073 0.000 1.001 283 I CA -0.157 61.213 61.300 0.116 0.000 1.119 283 I CB 2.056 40.122 38.000 0.110 0.000 1.289 283 I HN 0.707 nan 8.210 nan 0.000 0.438 284 S N 6.823 122.535 115.700 0.019 0.000 2.561 284 S HA 0.654 5.124 4.470 0.000 0.000 0.303 284 S C -0.576 173.976 174.600 -0.080 0.000 1.110 284 S CA -0.599 57.575 58.200 -0.043 0.000 1.034 284 S CB 1.498 64.673 63.200 -0.041 0.000 1.010 284 S HN 0.340 nan 8.310 nan 0.000 0.482 285 L N 3.264 124.372 121.223 -0.191 0.000 2.322 285 L HA 0.533 4.874 4.340 0.000 0.000 0.281 285 L C -1.357 175.278 176.870 -0.391 0.000 1.014 285 L CA -0.856 53.843 54.840 -0.234 0.000 0.815 285 L CB 0.955 42.857 42.059 -0.262 0.000 1.247 285 L HN 0.592 nan 8.230 nan 0.000 0.421 286 Y N 3.790 123.813 120.300 -0.461 0.000 2.341 286 Y HA 0.470 5.020 4.550 0.000 0.000 0.340 286 Y C 0.047 175.622 175.900 -0.541 0.000 0.997 286 Y CA -0.350 57.439 58.100 -0.517 0.000 1.149 286 Y CB 1.027 39.232 38.460 -0.426 0.000 1.171 286 Y HN 0.335 nan 8.280 nan 0.000 0.494 287 L N 4.384 125.157 121.223 -0.751 0.000 2.325 287 L HA 0.464 4.805 4.340 0.000 0.000 0.278 287 L C 0.196 176.763 176.870 -0.505 0.000 1.023 287 L CA -0.972 53.439 54.840 -0.716 0.000 0.811 287 L CB 1.615 43.015 42.059 -1.099 0.000 1.249 287 L HN 0.598 nan 8.230 nan 0.000 0.431 288 M N 1.655 121.145 119.600 -0.184 0.000 2.248 288 M HA 0.172 4.652 4.480 0.000 0.000 0.345 288 M C 0.459 176.849 176.300 0.150 0.000 1.243 288 M CA 0.286 55.586 55.300 -0.001 0.000 1.090 288 M CB 0.687 33.317 32.600 0.049 0.000 1.683 288 M HN 0.725 nan 8.290 nan 0.000 0.450 289 G N 2.898 111.846 108.800 0.247 0.000 2.535 289 G HA2 0.210 4.170 3.960 0.000 0.000 0.303 289 G HA3 0.210 4.170 3.960 0.000 0.000 0.303 289 G C 0.309 175.385 174.900 0.293 0.000 1.237 289 G CA -0.414 44.937 45.100 0.418 0.000 0.986 289 G HN 0.820 nan 8.290 nan 0.000 0.494 290 E N -1.183 119.192 120.200 0.291 0.000 2.106 290 E HA -0.062 4.289 4.350 0.000 0.000 0.192 290 E C 1.215 177.904 176.600 0.149 0.000 0.984 290 E CA 0.537 57.052 56.400 0.192 0.000 0.806 290 E CB -0.120 29.674 29.700 0.156 0.000 0.750 290 E HN 0.132 nan 8.360 nan 0.000 0.458 291 V N 1.426 121.441 119.914 0.167 0.000 2.785 291 V HA 0.050 4.170 4.120 0.000 0.000 0.300 291 V C 0.701 176.866 176.094 0.118 0.000 1.062 291 V CA -0.322 62.055 62.300 0.128 0.000 1.029 291 V CB 1.485 33.388 31.823 0.133 0.000 1.024 291 V HN 0.077 nan 8.190 nan 0.000 0.477 292 T N 3.740 118.348 114.554 0.089 0.000 2.928 292 T HA 0.022 4.372 4.350 0.000 0.000 0.305 292 T C 1.012 175.760 174.700 0.080 0.000 1.035 292 T CA 0.395 62.541 62.100 0.077 0.000 1.145 292 T CB -0.469 68.434 68.868 0.058 0.000 0.963 292 T HN 0.912 nan 8.240 nan 0.000 0.545 293 N N 1.960 120.706 118.700 0.076 0.000 2.708 293 N HA -0.168 4.573 4.740 0.000 0.000 0.251 293 N C -0.251 175.316 175.510 0.095 0.000 1.123 293 N CA 0.961 54.055 53.050 0.075 0.000 0.739 293 N CB -0.799 37.724 38.487 0.060 0.000 1.113 293 N HN 0.840 nan 8.380 nan 0.000 0.561 294 Q N 0.589 120.460 119.800 0.118 0.000 2.337 294 Q HA 0.536 4.876 4.340 0.000 0.000 0.266 294 Q C -0.529 175.576 176.000 0.176 0.000 1.023 294 Q CA -0.418 55.474 55.803 0.150 0.000 0.829 294 Q CB 1.585 30.425 28.738 0.170 0.000 1.306 294 Q HN 0.313 nan 8.270 nan 0.000 0.449 295 S N 2.387 118.201 115.700 0.190 0.000 2.661 295 S HA 0.859 5.329 4.470 0.000 0.000 0.285 295 S C -0.911 173.805 174.600 0.193 0.000 1.138 295 S CA -0.729 57.568 58.200 0.161 0.000 0.855 295 S CB 1.289 64.553 63.200 0.107 0.000 1.136 295 S HN 0.570 nan 8.310 nan 0.000 0.484 296 F N -1.045 118.824 119.950 -0.134 0.000 2.643 296 F HA 0.910 5.437 4.527 0.000 0.000 0.314 296 F C -0.798 174.704 175.800 -0.497 0.000 1.096 296 F CA -1.292 56.483 58.000 -0.375 0.000 0.953 296 F CB 1.416 39.877 39.000 -0.899 0.000 1.345 296 F HN 0.936 nan 8.300 nan 0.000 0.468 297 R N 2.363 122.503 120.500 -0.599 0.000 2.686 297 R HA 0.833 5.173 4.340 0.000 0.000 0.286 297 R C -1.443 174.523 176.300 -0.557 0.000 0.969 297 R CA -0.924 54.605 56.100 -0.952 0.000 0.898 297 R CB 2.263 31.511 30.300 -1.754 0.000 1.183 297 R HN 0.959 nan 8.270 nan 0.000 0.456 298 I N -0.806 119.419 120.570 -0.576 0.000 2.525 298 I HA 0.636 4.806 4.170 0.000 0.000 0.301 298 I C -0.966 175.051 176.117 -0.167 0.000 0.992 298 I CA -0.760 60.264 61.300 -0.460 0.000 1.162 298 I CB 2.536 40.008 38.000 -0.881 0.000 1.332 298 I HN 0.571 nan 8.210 nan 0.000 0.458 299 T N 6.569 121.194 114.554 0.118 0.000 2.879 299 T HA 0.623 4.973 4.350 0.000 0.000 0.290 299 T C -0.244 174.591 174.700 0.227 0.000 0.993 299 T CA -0.436 61.750 62.100 0.144 0.000 0.975 299 T CB 1.551 70.451 68.868 0.052 0.000 0.981 299 T HN 0.641 nan 8.240 nan 0.000 0.439 300 I N 0.616 121.280 120.570 0.157 0.000 2.982 300 I HA 0.752 4.922 4.170 0.000 0.000 0.312 300 I C -0.801 175.353 176.117 0.062 0.000 1.041 300 I CA -1.408 59.916 61.300 0.040 0.000 1.053 300 I CB 1.194 39.222 38.000 0.047 0.000 1.248 300 I HN 0.396 nan 8.210 nan 0.000 0.471 301 L N 1.516 122.716 121.223 -0.039 0.000 2.335 301 L HA 0.528 4.869 4.340 0.000 0.000 0.268 301 L C -1.614 175.071 176.870 -0.308 0.000 1.016 301 L CA -1.709 53.089 54.840 -0.071 0.000 0.805 301 L CB 1.353 43.337 42.059 -0.125 0.000 1.311 301 L HN 0.426 nan 8.230 nan 0.000 0.456 302 P HA -0.128 nan 4.420 nan 0.000 0.226 302 P C 0.807 177.666 177.300 -0.735 0.000 1.153 302 P CA 0.983 63.494 63.100 -0.981 0.000 0.777 302 P CB 0.315 31.865 31.700 -0.249 0.000 0.794 303 Q N -0.781 118.640 119.800 -0.631 0.000 2.515 303 Q HA -0.085 4.255 4.340 0.000 0.000 0.212 303 Q C 1.817 177.606 176.000 -0.352 0.000 0.970 303 Q CA 1.028 56.426 55.803 -0.676 0.000 0.941 303 Q CB -0.109 28.138 28.738 -0.818 0.000 0.998 303 Q HN 0.303 nan 8.270 nan 0.000 0.518 304 Q N -2.178 117.420 119.800 -0.337 0.000 2.511 304 Q HA 0.023 4.363 4.340 0.000 0.000 0.236 304 Q C 0.578 176.525 176.000 -0.090 0.000 0.893 304 Q CA 0.410 56.112 55.803 -0.168 0.000 0.947 304 Q CB 0.350 29.012 28.738 -0.126 0.000 1.110 304 Q HN 0.569 nan 8.270 nan 0.000 0.591 305 Y N -0.985 119.313 120.300 -0.003 0.000 2.462 305 Y HA 0.464 5.014 4.550 0.000 0.000 0.293 305 Y C -0.288 175.632 175.900 0.033 0.000 1.195 305 Y CA -0.267 57.826 58.100 -0.010 0.000 1.276 305 Y CB -0.067 38.402 38.460 0.014 0.000 1.082 305 Y HN -0.165 nan 8.280 nan 0.000 0.514 306 L N 2.745 123.945 121.223 -0.038 0.000 2.366 306 L HA 0.435 4.775 4.340 0.000 0.000 0.266 306 L C -0.203 176.774 176.870 0.179 0.000 1.010 306 L CA -0.626 54.268 54.840 0.090 0.000 0.879 306 L CB 1.331 43.315 42.059 -0.124 0.000 1.228 306 L HN 0.105 nan 8.230 nan 0.000 0.439 307 R N 4.059 124.684 120.500 0.209 0.000 2.298 307 R HA 0.334 4.675 4.340 0.000 0.000 0.310 307 R C -2.402 174.077 176.300 0.298 0.000 1.068 307 R CA -1.360 54.862 56.100 0.203 0.000 0.957 307 R CB 1.035 31.397 30.300 0.103 0.000 1.003 307 R HN 0.182 nan 8.270 nan 0.000 0.454 308 P HA -0.018 nan 4.420 nan 0.000 0.271 308 P C -1.301 176.010 177.300 0.018 0.000 1.216 308 P CA -0.186 62.993 63.100 0.131 0.000 0.776 308 P CB 0.972 32.758 31.700 0.144 0.000 0.881 309 V N 0.637 120.508 119.914 -0.071 0.000 2.398 309 V HA 0.490 4.610 4.120 0.000 0.000 0.282 309 V C 0.028 176.077 176.094 -0.076 0.000 1.014 309 V CA -0.637 61.635 62.300 -0.046 0.000 0.838 309 V CB 1.021 32.831 31.823 -0.022 0.000 1.018 309 V HN 0.639 nan 8.190 nan 0.000 0.432 310 E N 3.777 123.944 120.200 -0.055 0.000 3.491 310 E HA 0.677 5.028 4.350 0.000 0.000 0.337 310 E C 0.679 177.258 176.600 -0.036 0.000 0.545 310 E CA 0.190 56.559 56.400 -0.052 0.000 2.130 310 E CB -0.136 29.540 29.700 -0.042 0.000 2.087 310 E HN 1.267 nan 8.360 nan 0.000 0.434 311 D N -1.095 119.289 120.400 -0.028 0.000 3.582 311 D HA -0.081 4.560 4.640 0.000 0.000 0.258 311 D C 1.304 177.591 176.300 -0.023 0.000 1.930 311 D CA 2.391 56.378 54.000 -0.022 0.000 1.144 311 D CB -1.845 38.942 40.800 -0.022 0.000 0.858 311 D HN 1.916 nan 8.370 nan 0.000 1.045 312 V N -3.035 116.867 119.914 -0.020 0.000 1.963 312 V HA 0.362 4.482 4.120 0.000 0.000 0.089 312 V C 1.810 177.894 176.094 -0.016 0.000 0.495 312 V CA 3.040 65.329 62.300 -0.018 0.000 1.412 312 V CB -2.603 29.208 31.823 -0.020 0.000 1.645 312 V HN 2.969 nan 8.190 nan 0.000 0.889 313 A N -2.168 120.642 122.820 -0.016 0.000 2.435 313 A HA 0.594 4.914 4.320 0.000 0.000 0.686 313 A C 1.252 178.827 177.584 -0.014 0.000 0.139 313 A CA 2.123 54.152 52.037 -0.013 0.000 0.030 313 A CB -1.999 16.995 19.000 -0.011 0.000 3.973 313 A HN 3.727 nan 8.150 nan 0.000 0.548 314 T N -0.566 113.980 114.554 -0.013 0.000 13.038 314 T HA 0.400 4.750 4.350 0.000 0.000 0.495 314 T C 0.850 175.540 174.700 -0.016 0.000 1.377 314 T CA 2.939 65.032 62.100 -0.012 0.000 2.690 314 T CB -2.104 66.758 68.868 -0.011 0.000 2.686 314 T HN 3.555 nan 8.240 nan 0.000 0.232 315 S N -1.218 114.473 115.700 -0.016 0.000 3.114 315 S HA 0.034 4.504 4.470 0.000 0.000 0.851 315 S C 0.153 174.744 174.600 -0.015 0.000 1.015 315 S CA 1.209 59.397 58.200 -0.021 0.000 1.274 315 S CB -0.823 62.359 63.200 -0.030 0.000 0.901 315 S HN 1.429 nan 8.310 nan 0.000 0.248 316 Q N 0.885 120.677 119.800 -0.014 0.000 2.214 316 Q HA 0.257 4.597 4.340 0.000 0.000 0.229 316 Q C -0.376 175.625 176.000 0.002 0.000 0.835 316 Q CA 0.184 55.985 55.803 -0.005 0.000 0.953 316 Q CB 0.575 29.312 28.738 -0.002 0.000 1.131 316 Q HN 0.677 nan 8.270 nan 0.000 0.501 317 D N 0.409 120.803 120.400 -0.009 0.000 2.414 317 D HA 0.274 4.915 4.640 0.000 0.000 0.241 317 D C -0.758 175.529 176.300 -0.021 0.000 1.008 317 D CA -0.432 53.570 54.000 0.004 0.000 1.001 317 D CB 1.319 42.116 40.800 -0.006 0.000 1.277 317 D HN -0.211 nan 8.370 nan 0.000 0.538 318 D N 0.285 120.689 120.400 0.007 0.000 2.274 318 D HA 0.339 4.979 4.640 0.000 0.000 0.239 318 D C -0.473 175.700 176.300 -0.212 0.000 1.104 318 D CA -0.022 53.916 54.000 -0.103 0.000 0.840 318 D CB 0.846 41.671 40.800 0.042 0.000 1.100 318 D HN 0.158 nan 8.370 nan 0.000 0.477 319 c N 2.644 120.992 118.600 -0.421 0.000 2.561 319 c HA 0.651 5.221 4.570 0.000 0.000 0.319 319 c C -0.682 173.077 174.090 -0.552 0.000 1.198 319 c CA -0.748 55.387 56.329 -0.325 0.000 1.665 319 c CB 0.208 42.625 42.510 -0.155 0.000 2.258 319 c HN 0.542 nan 8.230 nan 0.000 0.493 320 Y N 0.152 120.534 120.300 0.137 0.000 2.638 320 Y HA 0.658 5.208 4.550 0.000 0.000 0.339 320 Y C -0.114 175.905 175.900 0.198 0.000 1.084 320 Y CA -1.007 57.196 58.100 0.172 0.000 1.068 320 Y CB 1.276 39.872 38.460 0.227 0.000 1.294 320 Y HN 0.552 nan 8.280 nan 0.000 0.480 321 K N 1.100 121.696 120.400 0.327 0.000 2.324 321 K HA 0.461 4.781 4.320 0.000 0.000 0.253 321 K C -1.578 175.100 176.600 0.131 0.000 0.932 321 K CA -0.706 55.694 56.287 0.188 0.000 0.799 321 K CB 1.210 33.764 32.500 0.089 0.000 1.154 321 K HN 0.553 nan 8.250 nan 0.000 0.425 322 F N 3.171 122.894 119.950 -0.377 0.000 2.543 322 F HA 0.270 4.797 4.527 0.000 0.000 0.375 322 F C 0.085 175.809 175.800 -0.127 0.000 1.075 322 F CA -0.197 57.556 58.000 -0.411 0.000 1.225 322 F CB 0.893 39.316 39.000 -0.961 0.000 1.099 322 F HN 0.623 nan 8.300 nan 0.000 0.561 323 A N 8.019 130.637 122.820 -0.337 0.000 2.911 323 A HA 0.479 4.799 4.320 0.000 0.000 0.304 323 A C -0.294 177.049 177.584 -0.402 0.000 1.144 323 A CA -0.282 51.590 52.037 -0.275 0.000 0.988 323 A CB -0.945 18.012 19.000 -0.073 0.000 1.141 323 A HN 0.615 nan 8.150 nan 0.000 0.552 324 I N 1.871 121.957 120.570 -0.807 0.000 2.563 324 I HA 0.195 4.365 4.170 0.000 0.000 0.276 324 I C -0.021 176.007 176.117 -0.148 0.000 1.074 324 I CA -0.197 60.812 61.300 -0.485 0.000 1.124 324 I CB 1.645 39.290 38.000 -0.591 0.000 1.225 324 I HN 0.350 nan 8.210 nan 0.000 0.482 325 S N 4.430 120.034 115.700 -0.160 0.000 2.722 325 S HA 0.658 5.128 4.470 0.000 0.000 0.292 325 S C -0.405 173.837 174.600 -0.597 0.000 1.135 325 S CA -0.877 57.118 58.200 -0.341 0.000 1.003 325 S CB 1.696 64.752 63.200 -0.240 0.000 1.067 325 S HN 0.605 nan 8.310 nan 0.000 0.546 326 Q N -0.166 119.042 119.800 -0.987 0.000 2.169 326 Q HA 0.753 5.093 4.340 0.000 0.000 0.234 326 Q C -0.667 175.151 176.000 -0.303 0.000 0.980 326 Q CA -0.879 54.499 55.803 -0.709 0.000 0.941 326 Q CB 1.146 29.385 28.738 -0.831 0.000 1.199 326 Q HN 0.885 nan 8.270 nan 0.000 0.496 327 S N -0.993 114.607 115.700 -0.166 0.000 2.552 327 S HA 0.279 4.749 4.470 0.000 0.000 0.272 327 S C -0.156 174.406 174.600 -0.064 0.000 1.150 327 S CA -0.205 57.932 58.200 -0.105 0.000 0.849 327 S CB 1.135 64.278 63.200 -0.096 0.000 1.113 327 S HN 0.862 nan 8.310 nan 0.000 0.458 328 S N -0.080 115.583 115.700 -0.062 0.000 2.503 328 S HA 0.135 4.605 4.470 0.000 0.000 0.215 328 S C 0.864 175.391 174.600 -0.122 0.000 1.003 328 S CA 0.571 58.735 58.200 -0.059 0.000 0.910 328 S CB -0.657 62.521 63.200 -0.036 0.000 0.790 328 S HN 1.289 nan 8.310 nan 0.000 0.514 329 T N 0.538 115.021 114.554 -0.119 0.000 3.465 329 T HA 0.637 4.987 4.350 0.000 0.000 0.323 329 T C 0.970 175.569 174.700 -0.168 0.000 1.774 329 T CA -0.158 61.852 62.100 -0.151 0.000 1.348 329 T CB -0.270 68.522 68.868 -0.127 0.000 1.147 329 T HN 0.850 nan 8.240 nan 0.000 0.778 330 G N 2.316 111.003 108.800 -0.188 0.000 2.668 330 G HA2 -0.222 3.739 3.960 0.000 0.000 0.266 330 G HA3 -0.222 3.739 3.960 0.000 0.000 0.266 330 G C -0.086 174.771 174.900 -0.072 0.000 1.328 330 G CA -0.336 44.687 45.100 -0.128 0.000 0.911 330 G HN 0.774 nan 8.290 nan 0.000 0.567 331 T N -0.257 114.276 114.554 -0.035 0.000 2.910 331 T HA 0.488 4.838 4.350 0.000 0.000 0.293 331 T C 0.223 174.896 174.700 -0.043 0.000 1.015 331 T CA 0.094 62.184 62.100 -0.016 0.000 1.094 331 T CB 1.618 70.495 68.868 0.014 0.000 0.968 331 T HN 1.051 nan 8.240 nan 0.000 0.521 332 V N 4.245 124.142 119.914 -0.028 0.000 2.398 332 V HA 0.237 4.357 4.120 0.000 0.000 0.282 332 V C 0.070 176.174 176.094 0.015 0.000 1.014 332 V CA -0.567 61.719 62.300 -0.022 0.000 0.838 332 V CB 1.125 32.926 31.823 -0.037 0.000 1.018 332 V HN 0.925 nan 8.190 nan 0.000 0.432 333 M N 4.228 123.854 119.600 0.043 0.000 3.442 333 M HA 0.221 4.701 4.480 0.000 0.000 0.232 333 M C 1.363 177.721 176.300 0.097 0.000 1.508 333 M CA 0.229 55.576 55.300 0.079 0.000 1.647 333 M CB -0.137 32.529 32.600 0.109 0.000 1.126 333 M HN 0.792 nan 8.290 nan 0.000 0.557 334 G N 0.804 109.645 108.800 0.068 0.000 2.393 334 G HA2 0.194 4.155 3.960 0.000 0.000 0.268 334 G HA3 0.194 4.155 3.960 0.000 0.000 0.268 334 G C 0.975 175.929 174.900 0.090 0.000 1.472 334 G CA 0.287 45.428 45.100 0.069 0.000 1.059 334 G HN 0.666 nan 8.290 nan 0.000 0.555 335 A N -1.246 121.628 122.820 0.089 0.000 2.016 335 A HA 0.121 4.442 4.320 0.000 0.000 0.217 335 A C 2.595 180.230 177.584 0.085 0.000 1.162 335 A CA 2.222 54.326 52.037 0.112 0.000 0.662 335 A CB -0.823 18.288 19.000 0.185 0.000 0.812 335 A HN 1.339 nan 8.150 nan 0.000 0.450 336 V N -1.376 118.578 119.914 0.067 0.000 2.380 336 V HA -0.246 3.874 4.120 0.000 0.000 0.251 336 V C 2.035 178.154 176.094 0.043 0.000 1.063 336 V CA 1.971 64.301 62.300 0.050 0.000 1.055 336 V CB -0.859 30.998 31.823 0.056 0.000 0.657 336 V HN 0.392 nan 8.190 nan 0.000 0.455 337 I N 0.042 120.662 120.570 0.084 0.000 2.130 337 I HA -0.133 4.037 4.170 0.000 0.000 0.234 337 I C 2.830 179.020 176.117 0.123 0.000 1.067 337 I CA 2.288 63.674 61.300 0.143 0.000 1.339 337 I CB -1.094 37.035 38.000 0.216 0.000 1.073 337 I HN 0.317 nan 8.210 nan 0.000 0.405 338 M N 0.236 119.928 119.600 0.154 0.000 2.192 338 M HA -0.260 4.220 4.480 0.000 0.000 0.256 338 M C 1.727 178.012 176.300 -0.025 0.000 1.076 338 M CA 1.666 57.034 55.300 0.113 0.000 1.075 338 M CB -0.751 31.887 32.600 0.064 0.000 1.368 338 M HN 0.276 nan 8.290 nan 0.000 0.406 339 E N -0.262 119.900 120.200 -0.062 0.000 2.472 339 E HA -0.084 4.267 4.350 0.000 0.000 0.200 339 E C 1.863 178.341 176.600 -0.203 0.000 1.046 339 E CA 0.659 57.004 56.400 -0.092 0.000 0.871 339 E CB -0.152 29.536 29.700 -0.020 0.000 0.806 339 E HN 0.659 nan 8.360 nan 0.000 0.533 340 G N -0.153 108.339 108.800 -0.513 0.000 2.939 340 G HA2 0.159 4.119 3.960 0.000 0.000 0.216 340 G HA3 0.159 4.119 3.960 0.000 0.000 0.216 340 G C 0.158 174.487 174.900 -0.952 0.000 1.125 340 G CA -0.254 44.319 45.100 -0.878 0.000 0.766 340 G HN -0.001 nan 8.290 nan 0.000 0.541 341 F N -1.604 118.335 119.950 -0.018 0.000 2.611 341 F HA 0.525 5.053 4.527 0.000 0.000 0.324 341 F C -0.859 174.935 175.800 -0.009 0.000 1.061 341 F CA -1.771 56.225 58.000 -0.008 0.000 0.954 341 F CB 1.514 40.540 39.000 0.043 0.000 1.301 341 F HN -0.112 nan 8.300 nan 0.000 0.482 342 Y N 2.177 122.494 120.300 0.028 0.000 2.383 342 Y HA 0.598 5.148 4.550 0.000 0.000 0.344 342 Y C -0.914 174.781 175.900 -0.342 0.000 0.986 342 Y CA -1.473 56.540 58.100 -0.145 0.000 1.175 342 Y CB 0.683 39.054 38.460 -0.149 0.000 1.152 342 Y HN 0.299 nan 8.280 nan 0.000 0.511 343 V N 7.645 127.183 119.914 -0.627 0.000 2.347 343 V HA 0.324 4.444 4.120 0.000 0.000 0.280 343 V C -0.497 174.966 176.094 -1.052 0.000 1.021 343 V CA -0.967 60.758 62.300 -0.959 0.000 0.847 343 V CB 1.205 32.530 31.823 -0.831 0.000 0.990 343 V HN 0.542 nan 8.190 nan 0.000 0.444 344 V N 5.928 125.183 119.914 -1.098 0.000 2.350 344 V HA 0.392 4.512 4.120 0.000 0.000 0.276 344 V C -0.327 175.266 176.094 -0.835 0.000 1.028 344 V CA -0.255 61.542 62.300 -0.840 0.000 0.860 344 V CB 1.099 32.561 31.823 -0.601 0.000 0.990 344 V HN 0.721 nan 8.190 nan 0.000 0.453 345 F N 2.991 122.480 119.950 -0.768 0.000 2.541 345 F HA 0.266 4.793 4.527 0.000 0.000 0.351 345 F C 0.876 176.402 175.800 -0.456 0.000 1.209 345 F CA -0.494 57.028 58.000 -0.796 0.000 1.277 345 F CB 0.337 38.366 39.000 -1.619 0.000 1.632 345 F HN 0.429 nan 8.300 nan 0.000 0.619 346 D N 2.472 122.805 120.400 -0.110 0.000 2.551 346 D HA 0.076 4.716 4.640 0.000 0.000 0.223 346 D C 1.468 177.832 176.300 0.106 0.000 1.144 346 D CA 0.173 54.169 54.000 -0.006 0.000 1.025 346 D CB 0.241 41.013 40.800 -0.046 0.000 1.085 346 D HN 0.409 nan 8.370 nan 0.000 0.506 347 R N 1.676 122.293 120.500 0.194 0.000 2.091 347 R HA -0.136 4.204 4.340 0.000 0.000 0.238 347 R C 2.210 178.650 176.300 0.233 0.000 1.136 347 R CA 1.559 57.852 56.100 0.321 0.000 0.959 347 R CB -0.170 30.375 30.300 0.409 0.000 0.856 347 R HN 0.387 nan 8.270 nan 0.000 0.437 348 A N 1.281 124.206 122.820 0.175 0.000 1.903 348 A HA -0.214 4.106 4.320 0.000 0.000 0.219 348 A C 1.837 179.466 177.584 0.075 0.000 1.191 348 A CA 1.651 53.758 52.037 0.117 0.000 0.638 348 A CB -0.374 18.678 19.000 0.086 0.000 0.823 348 A HN 0.257 nan 8.150 nan 0.000 0.451 349 R N -1.435 119.089 120.500 0.040 0.000 2.388 349 R HA 0.183 4.523 4.340 0.000 0.000 0.247 349 R C -0.006 176.314 176.300 0.034 0.000 0.931 349 R CA 0.248 56.349 56.100 0.001 0.000 1.082 349 R CB 0.012 30.259 30.300 -0.088 0.000 1.135 349 R HN 0.524 nan 8.270 nan 0.000 0.525 350 K N 1.852 122.312 120.400 0.099 0.000 3.451 350 K HA -0.247 4.073 4.320 0.000 0.000 0.273 350 K C -0.986 175.695 176.600 0.134 0.000 0.944 350 K CA 0.846 57.215 56.287 0.136 0.000 0.734 350 K CB -0.624 31.930 32.500 0.090 0.000 1.437 350 K HN 0.472 nan 8.250 nan 0.000 0.454 351 R N -0.257 120.329 120.500 0.144 0.000 2.747 351 R HA 0.704 5.044 4.340 0.000 0.000 0.272 351 R C -0.997 175.403 176.300 0.167 0.000 1.032 351 R CA -1.181 55.016 56.100 0.162 0.000 0.896 351 R CB 1.121 31.487 30.300 0.109 0.000 1.253 351 R HN 0.074 nan 8.270 nan 0.000 0.461 352 I N 0.494 121.187 120.570 0.204 0.000 2.571 352 I HA 0.428 4.598 4.170 0.000 0.000 0.289 352 I C -0.296 175.805 176.117 -0.027 0.000 1.115 352 I CA -0.878 60.408 61.300 -0.024 0.000 1.045 352 I CB 2.458 40.386 38.000 -0.119 0.000 1.238 352 I HN 0.882 nan 8.210 nan 0.000 0.424 353 G N 4.814 113.354 108.800 -0.434 0.000 2.412 353 G HA2 0.747 4.707 3.960 0.000 0.000 0.318 353 G HA3 0.747 4.707 3.960 0.000 0.000 0.318 353 G C -1.390 172.989 174.900 -0.869 0.000 1.146 353 G CA -0.194 44.390 45.100 -0.861 0.000 0.882 353 G HN 0.312 nan 8.290 nan 0.000 0.501 354 F N 0.243 119.848 119.950 -0.575 0.000 2.547 354 F HA 0.712 5.239 4.527 0.000 0.000 0.316 354 F C 0.333 175.946 175.800 -0.312 0.000 1.121 354 F CA -0.653 57.108 58.000 -0.398 0.000 0.911 354 F CB 2.650 41.449 39.000 -0.336 0.000 1.179 354 F HN 0.720 nan 8.300 nan 0.000 0.443 355 A N 1.780 124.565 122.820 -0.058 0.000 2.549 355 A HA 0.720 5.040 4.320 0.000 0.000 0.297 355 A C -1.349 176.408 177.584 0.289 0.000 1.061 355 A CA -0.856 51.237 52.037 0.094 0.000 0.690 355 A CB 1.175 20.172 19.000 -0.005 0.000 1.287 355 A HN 0.458 nan 8.150 nan 0.000 0.402 356 V N 2.112 122.202 119.914 0.294 0.000 2.539 356 V HA 0.122 4.242 4.120 0.000 0.000 0.300 356 V C 1.324 177.542 176.094 0.206 0.000 1.019 356 V CA 0.793 63.236 62.300 0.239 0.000 1.160 356 V CB 0.712 32.605 31.823 0.116 0.000 0.901 356 V HN 0.986 nan 8.190 nan 0.000 0.481 357 S N 4.472 120.254 115.700 0.136 0.000 2.560 357 S HA 0.315 4.785 4.470 0.000 0.000 0.284 357 S C 1.117 175.821 174.600 0.174 0.000 1.327 357 S CA -0.096 58.193 58.200 0.148 0.000 1.055 357 S CB 1.084 64.331 63.200 0.079 0.000 0.868 357 S HN 1.038 nan 8.310 nan 0.000 0.506 358 A N 2.973 125.838 122.820 0.075 0.000 2.307 358 A HA 0.197 4.517 4.320 0.000 0.000 0.218 358 A C 1.571 179.153 177.584 -0.004 0.000 1.228 358 A CA 0.403 52.455 52.037 0.025 0.000 0.857 358 A CB -1.079 17.899 19.000 -0.036 0.000 0.897 358 A HN 1.237 nan 8.150 nan 0.000 0.495 359 c N -1.659 116.947 118.600 0.011 0.000 3.642 359 c HA 0.308 4.878 4.570 0.000 0.000 0.305 359 c C 0.911 174.982 174.090 -0.033 0.000 1.492 359 c CA 0.034 56.349 56.329 -0.024 0.000 1.809 359 c CB -1.488 41.009 42.510 -0.021 0.000 2.639 359 c HN 0.685 nan 8.230 nan 0.000 0.672 360 H N 1.587 120.623 119.070 -0.057 0.000 2.852 360 H HA 0.418 4.974 4.556 0.000 0.000 0.362 360 H C -0.730 174.605 175.328 0.012 0.000 1.122 360 H CA 0.570 56.571 56.048 -0.079 0.000 1.419 360 H CB 0.653 30.310 29.762 -0.175 0.000 1.401 360 H HN 0.210 nan 8.280 nan 0.000 0.609 361 V N 5.681 125.543 119.914 -0.087 0.000 2.498 361 V HA 0.233 4.354 4.120 0.000 0.000 0.279 361 V C 0.434 176.477 176.094 -0.084 0.000 1.048 361 V CA -0.090 62.126 62.300 -0.140 0.000 0.967 361 V CB 0.523 32.256 31.823 -0.149 0.000 0.988 361 V HN 1.064 nan 8.190 nan 0.000 0.473 362 H N 2.163 120.997 119.070 -0.393 0.000 2.932 362 H HA 0.502 5.058 4.556 0.000 0.000 0.307 362 H C -1.266 173.860 175.328 -0.336 0.000 1.391 362 H CA -1.003 54.841 56.048 -0.340 0.000 1.130 362 H CB 1.354 31.028 29.762 -0.147 0.000 1.836 362 H HN 0.667 nan 8.280 nan 0.000 0.522 363 D N -0.864 119.288 120.400 -0.414 0.000 2.564 363 D HA 0.137 4.777 4.640 0.000 0.000 0.273 363 D C 1.050 177.126 176.300 -0.374 0.000 1.192 363 D CA -0.754 53.019 54.000 -0.378 0.000 1.080 363 D CB 1.529 42.228 40.800 -0.169 0.000 1.160 363 D HN 0.638 nan 8.370 nan 0.000 0.607 364 E N -0.958 118.973 120.200 -0.448 0.000 2.150 364 E HA -0.131 4.219 4.350 0.000 0.000 0.193 364 E C 1.019 177.275 176.600 -0.573 0.000 0.985 364 E CA 0.925 56.958 56.400 -0.613 0.000 0.814 364 E CB -0.094 29.034 29.700 -0.954 0.000 0.752 364 E HN 0.596 nan 8.360 nan 0.000 0.466 365 F N -0.278 119.691 119.950 0.032 0.000 2.727 365 F HA 0.326 4.853 4.527 0.000 0.000 0.302 365 F C 0.998 176.842 175.800 0.073 0.000 1.097 365 F CA -0.110 57.922 58.000 0.053 0.000 1.330 365 F CB 0.567 39.596 39.000 0.049 0.000 1.084 365 F HN -0.310 nan 8.300 nan 0.000 0.578 366 R N -0.526 120.091 120.500 0.195 0.000 2.740 366 R HA 0.567 4.907 4.340 0.000 0.000 0.273 366 R C -1.087 175.336 176.300 0.205 0.000 0.998 366 R CA -0.540 55.665 56.100 0.175 0.000 0.900 366 R CB 2.453 32.844 30.300 0.152 0.000 1.223 366 R HN -0.110 nan 8.270 nan 0.000 0.466 367 T N 0.092 114.731 114.554 0.141 0.000 2.923 367 T HA 0.575 4.925 4.350 0.000 0.000 0.311 367 T C -0.892 173.798 174.700 -0.017 0.000 1.183 367 T CA -0.360 61.793 62.100 0.088 0.000 1.020 367 T CB 1.508 70.368 68.868 -0.014 0.000 1.165 367 T HN 0.698 nan 8.240 nan 0.000 0.482 368 A N 2.228 124.916 122.820 -0.220 0.000 2.492 368 A HA 0.710 5.030 4.320 0.000 0.000 0.236 368 A C 0.552 178.073 177.584 -0.105 0.000 1.078 368 A CA 0.308 52.161 52.037 -0.307 0.000 0.773 368 A CB -0.396 18.119 19.000 -0.808 0.000 1.023 368 A HN 1.550 nan 8.150 nan 0.000 0.504 369 A N 0.007 122.894 122.820 0.111 0.000 2.587 369 A HA 0.683 5.003 4.320 0.000 0.000 0.293 369 A C -1.224 176.437 177.584 0.130 0.000 1.087 369 A CA -0.410 51.699 52.037 0.120 0.000 0.692 369 A CB 1.618 20.654 19.000 0.061 0.000 1.291 369 A HN 1.508 nan 8.150 nan 0.000 0.407 370 V N 1.723 121.682 119.914 0.075 0.000 2.555 370 V HA 0.438 4.559 4.120 0.000 0.000 0.283 370 V C -0.722 175.387 176.094 0.025 0.000 1.020 370 V CA -0.191 62.117 62.300 0.013 0.000 0.883 370 V CB 1.018 32.887 31.823 0.077 0.000 1.030 370 V HN 0.982 nan 8.190 nan 0.000 0.448 371 E N 1.753 121.907 120.200 -0.077 0.000 2.339 371 E HA 0.956 5.306 4.350 0.000 0.000 0.262 371 E C 0.208 176.583 176.600 -0.375 0.000 0.934 371 E CA -0.049 56.292 56.400 -0.097 0.000 0.802 371 E CB 2.390 32.120 29.700 0.050 0.000 1.275 371 E HN 0.918 nan 8.360 nan 0.000 0.427 372 G N 0.536 108.991 108.800 -0.576 0.000 2.316 372 G HA2 0.330 4.290 3.960 0.000 0.000 0.296 372 G HA3 0.330 4.290 3.960 0.000 0.000 0.296 372 G C -2.922 171.592 174.900 -0.644 0.000 1.399 372 G CA -0.854 43.645 45.100 -1.002 0.000 0.833 372 G HN 0.414 nan 8.290 nan 0.000 0.565 373 P HA 0.786 nan 4.420 nan 0.000 0.287 373 P C -1.517 175.436 177.300 -0.579 0.000 1.279 373 P CA -0.579 62.255 63.100 -0.443 0.000 0.867 373 P CB 1.461 33.170 31.700 0.014 0.000 1.127 374 F N -0.655 119.269 119.950 -0.043 0.000 2.532 374 F HA 0.295 4.822 4.527 0.000 0.000 0.321 374 F C 0.293 176.114 175.800 0.036 0.000 1.089 374 F CA -1.178 56.833 58.000 0.018 0.000 0.926 374 F CB 1.881 40.926 39.000 0.075 0.000 1.168 374 F HN -0.069 nan 8.300 nan 0.000 0.459 375 V N 2.546 122.582 119.914 0.202 0.000 2.415 375 V HA 0.268 4.388 4.120 0.000 0.000 0.267 375 V C -0.217 175.948 176.094 0.118 0.000 1.042 375 V CA 0.213 62.590 62.300 0.129 0.000 1.000 375 V CB 0.547 32.421 31.823 0.086 0.000 1.015 375 V HN 0.812 nan 8.190 nan 0.000 0.478 376 T N 7.161 121.775 114.554 0.100 0.000 2.812 376 T HA 0.590 4.940 4.350 0.000 0.000 0.282 376 T C -0.414 174.316 174.700 0.050 0.000 0.990 376 T CA -0.407 61.730 62.100 0.062 0.000 0.960 376 T CB 1.202 70.107 68.868 0.061 0.000 0.948 376 T HN 0.294 nan 8.240 nan 0.000 0.438 377 L N 2.739 123.981 121.223 0.032 0.000 2.322 377 L HA 0.433 4.773 4.340 0.000 0.000 0.279 377 L C -0.141 176.742 176.870 0.023 0.000 1.036 377 L CA -0.640 54.217 54.840 0.029 0.000 0.807 377 L CB 0.861 42.934 42.059 0.022 0.000 1.226 377 L HN 0.673 nan 8.230 nan 0.000 0.433 378 D N 2.150 122.566 120.400 0.027 0.000 2.716 378 D HA -0.213 4.427 4.640 0.000 0.000 0.239 378 D C 0.891 177.209 176.300 0.029 0.000 1.125 378 D CA 0.788 54.803 54.000 0.025 0.000 0.681 378 D CB -0.648 40.161 40.800 0.016 0.000 1.070 378 D HN 0.543 nan 8.370 nan 0.000 0.432 379 M N -0.802 118.821 119.600 0.037 0.000 2.374 379 M HA -0.128 4.352 4.480 0.000 0.000 0.264 379 M C 2.026 178.355 176.300 0.048 0.000 1.067 379 M CA 1.135 56.461 55.300 0.042 0.000 1.103 379 M CB -0.018 32.612 32.600 0.049 0.000 1.402 379 M HN -0.016 nan 8.290 nan 0.000 0.444 380 E N 1.084 121.311 120.200 0.045 0.000 2.153 380 E HA -0.166 4.184 4.350 0.000 0.000 0.194 380 E C 1.088 177.717 176.600 0.047 0.000 0.988 380 E CA 1.114 57.542 56.400 0.047 0.000 0.811 380 E CB -0.080 29.643 29.700 0.038 0.000 0.746 380 E HN 0.373 nan 8.360 nan 0.000 0.466 381 D N -1.041 119.382 120.400 0.040 0.000 2.378 381 D HA -0.062 4.578 4.640 0.000 0.000 0.227 381 D C 0.719 177.051 176.300 0.053 0.000 1.012 381 D CA 0.284 54.308 54.000 0.039 0.000 0.905 381 D CB -0.111 40.704 40.800 0.025 0.000 0.895 381 D HN 0.268 nan 8.370 nan 0.000 0.532 382 c N 0.623 119.261 118.600 0.063 0.000 2.618 382 c HA 0.239 4.809 4.570 0.000 0.000 0.264 382 c C 1.566 175.726 174.090 0.117 0.000 1.334 382 c CA -0.455 55.922 56.329 0.080 0.000 1.731 382 c CB -0.708 41.852 42.510 0.082 0.000 1.852 382 c HN 0.206 nan 8.230 nan 0.000 0.566 383 G N -0.975 107.896 108.800 0.118 0.000 2.377 383 G HA2 0.456 4.416 3.960 0.000 0.000 0.299 383 G HA3 0.456 4.416 3.960 0.000 0.000 0.299 383 G C -1.163 173.860 174.900 0.205 0.000 1.150 383 G CA 0.011 45.204 45.100 0.155 0.000 0.847 383 G HN 0.293 nan 8.290 nan 0.000 0.501 384 Y N 2.123 122.482 120.300 0.099 0.000 2.310 384 Y HA 0.390 4.940 4.550 0.000 0.000 0.326 384 Y C 0.389 176.339 175.900 0.084 0.000 1.151 384 Y CA -0.876 57.289 58.100 0.108 0.000 1.195 384 Y CB 0.964 39.519 38.460 0.157 0.000 1.210 384 Y HN 0.515 nan 8.280 nan 0.000 0.483 385 N N 3.881 122.246 118.700 -0.558 0.000 3.184 385 N HA 0.433 5.173 4.740 0.000 0.000 0.353 385 N C -0.689 174.455 175.510 -0.610 0.000 1.441 385 N CA -0.330 52.464 53.050 -0.426 0.000 0.723 385 N CB 0.716 39.064 38.487 -0.231 0.000 1.547 385 N HN 0.689 nan 8.380 nan 0.000 0.624 386 I N 0.000 120.381 120.570 -0.316 0.000 2.984 386 I HA 0.000 4.170 4.170 0.000 0.000 0.288 386 I CA 0.000 61.171 61.300 -0.215 0.000 1.566 386 I CB 0.000 37.880 38.000 -0.201 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494